first commit
This commit is contained in:
232
data/splits_v2/split_val.csv
Normal file
232
data/splits_v2/split_val.csv
Normal file
@@ -0,0 +1,232 @@
|
||||
id,smiles,QED,selfies,SMILES,MW,TPSA,LogP,HeavyAtoms,Scaffold,GroupKey,qed,QED_bin,MW_bin,Strata
|
||||
D01005,Cc1cc(C2CCCCC2)n(O)c(=O)c1,0.7185665096760774,[C][C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][O][C][=Branch1][C][=O][C][=Ring1][=C],Cc1cc(C2CCCCC2)n(O)c(=O)c1,207.273,42.230000000000004,2.4417199999999992,15,O=c1cccc(C2CCCCC2)[nH]1,O=c1cccc(C2CCCCC2)[nH]1,0.7185665096760774,3,0,"(3, 0)"
|
||||
D01016,[H][C@]12Cc3ccc(cc3)Oc3c(O)c(OC)cc4c3[C@@]([H])(Cc3ccc(O)c(c3)Oc3cc1c(cc3OC)CCN2C)[N+](C)(C)CC4,0.2449408495712499,[H][C@][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=Branch2][C@@][Branch1][C][H][Branch2][Ring2][=Branch1][C][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring1][S][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][Ring2][Ring2][Branch2][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=C],COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,609.7429999999999,80.62,6.701000000000008,45,c1cc2cc(c1)Oc1ccc3c(c1)[C@H](Cc1ccc(cc1)Oc1cccc4c1[C@@H](C2)[NH2+]CC4)NCC3,c1cc2cc(c1)Oc1ccc3c(c1)[C@H](Cc1ccc(cc1)Oc1cccc4c1[C@@H](C2)[NH2+]CC4)NCC3,0.2449408495712499,0,4,"(0, 4)"
|
||||
D01018,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.0926381879262952,[C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][Ring2][/C][=N][/N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][=C][Branch1][C][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][C][Ring2][Ring1][#C][=O][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][N][C],CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,877.0450000000004,220.14999999999995,5.6482200000000065,63,O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(c(/C=N/N5CCN(C6CCCC6)CC5)cc4c3C2=O)N1,O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(c(/C=N/N5CCN(C6CCCC6)CC5)cc4c3C2=O)N1,0.0926381879262952,0,4,"(0, 4)"
|
||||
D01025,[H][C@]12CCCCC[C@](C)(c3cc(O)ccc3C1)[C@H]2N,0.737432970307892,[H][C@][C][C][C][C][C][C@][Branch1][C][C][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][S][C@H1][Ring1][P][N],C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N,245.366,46.25,3.113600000000001,18,c1ccc2c(c1)C[C@@H]1CCCCCC2C1,c1ccc2c(c1)C[C@@H]1CCCCCC2C1,0.737432970307892,3,1,"(3, 1)"
|
||||
D01032,[H][C@@]12CC[C@@]3([H])NC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)NC(C)(C)C)CC[C@@]21[H],0.7351466700288803,[H][C@@][C][C][C@@][Branch1][C][H][N][C][=Branch1][C][=O][C][=C][C@][Ring1][Branch2][Branch1][C][C][C@@][Ring1][=N][Branch1][C][H][C][C][C@][Branch1][C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring2][Ring1][=N][Ring1][=N][H],CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,372.55300000000017,58.2,3.8145000000000024,27,O=C1C=CC2[C@H]3CCC4CCC[C@H]4[C@@H]3CC[C@H]2N1,O=C1C=CC2[C@H]3CCC4CCC[C@H]4[C@@H]3CC[C@H]2N1,0.7351466700288803,3,2,"(3, 2)"
|
||||
D01035,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,0.3989019993697669,[O][=C][C][N][Branch2][Ring1][O][/N][=C][/C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1],O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,314.257,118.05000000000001,1.7404999999999997,23,O=C1CN(/N=C/c2ccc(-c3ccccc3)o2)C(=O)N1,O=C1CN(/N=C/c2ccc(-c3ccccc3)o2)C(=O)N1,0.3989019993697669,1,2,"(1, 2)"
|
||||
D01041,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2,0.0230912398641023,[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N+1][Branch1][C][C][Branch2][=Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][/C][=C][/C][C][C][=Branch1][C][=O][O][C][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring1][#C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][Ring2][=Branch1][=Branch1],COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2,1029.2779999999996,144.9,9.029000000000005,74,O=C(CC/C=C/CCC(=O)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc1)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc1,O=C(CC/C=C/CCC(=O)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc1)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc1,0.0230912398641023,0,4,"(0, 4)"
|
||||
D01045,NC1=NC(=O)C(c2ccccc2)O1,0.6809458251088377,[N][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N],NC1=NC(=O)C(c2ccccc2)O1,176.17499999999998,64.67999999999999,0.5992000000000001,13,O=C1N=COC1c1ccccc1,O=C1N=COC1c1ccccc1,0.6809458251088377,3,0,"(3, 0)"
|
||||
D01054,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,0.6542213588943052,[C][N][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C],CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,315.869,3.24,5.188000000000004,21,C=C1c2ccccc2Sc2ccccc21,C=C1c2ccccc2Sc2ccccc21,0.6542213588943052,3,2,"(3, 2)"
|
||||
D01062,Cc1cc(C(=O)NNCc2ccccc2)no1,0.7807773221849421,[C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][S],Cc1cc(C(=O)NNCc2ccccc2)no1,231.25500000000002,67.16,1.4176199999999997,17,O=C(NNCc1ccccc1)c1ccon1,O=C(NNCc1ccccc1)c1ccon1,0.7807773221849421,4,0,"(4, 0)"
|
||||
D01070,[H][C@@]12C(=O)CC[C@]13CC[C@@H](C)[C@@]2(C)[C@H](OC(=O)CS[C@@H]1C[C@H]2CC[C@@H](C1)N2C)C[C@@](C)(C=C)[C@@H](O)[C@@H]3C,0.3968262654096404,[H][C@@][C][=Branch1][C][=O][C][C][C@][Ring1][=Branch1][C][C][C@@H1][Branch1][C][C][C@@][Ring1][O][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][S][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][=C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][C],C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,517.7760000000004,66.84,5.251300000000007,36,O=C(CS[C@@H]1C[C@H]2CC[C@@H](C1)N2)O[C@@H]1CCCC[C@@]23CCCC1[C@@H]2C(=O)CC3,O=C(CS[C@@H]1C[C@H]2CC[C@@H](C1)N2)O[C@@H]1CCCC[C@@]23CCCC1[C@@H]2C(=O)CC3,0.3968262654096404,1,4,"(1, 4)"
|
||||
D01075,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0.1999514521531543,[C][C][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][N][=C][N][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@@H1][C][O][C@@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N][=O],CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,700.7910000000002,115.69999999999999,4.573200000000004,51,O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccccc5)C4)cc3)CC2)cc1,O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccccc5)C4)cc3)CC2)cc1,0.1999514521531543,0,4,"(0, 4)"
|
||||
D01077,Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O,0.5842742137821719,[C][C][=C][N][Branch1][#C][C@@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O],Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O,242.23099999999997,104.54999999999998,-1.5142799999999992,17,O=c1ccn([C@@H]2CCCO2)c(=O)[nH]1,O=c1ccn([C@@H]2CCCO2)c(=O)[nH]1,0.5842742137821719,2,1,"(2, 1)"
|
||||
D01085,[H][C@@]1([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,0.0728474283778534,[H][C@@][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][S][C][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][Ring2][=Branch1][Ring2][=O],CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,988.1789999999996,362.50999999999993,-2.500900000000012,69,O=C1CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCCSC[C@@H](C(=O)N2CCCC2)NC(=O)CN1,O=C1CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCCSC[C@@H](C(=O)N2CCCC2)NC(=O)CN1,0.0728474283778534,0,4,"(0, 4)"
|
||||
D01093,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,0.8048811367345586,[C][C][N][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Ring1][P][=O],CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,294.336,107.08000000000001,0.6462000000000001,20,O=c1nc(NS(=O)(=O)c2ccccc2)cc[nH]1,O=c1nc(NS(=O)(=O)c2ccccc2)cc[nH]1,0.8048811367345586,4,1,"(4, 1)"
|
||||
D01101,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,0.751957676885389,[C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][Ring1][S],CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,289.74399999999997,101.28999999999999,0.8788000000000005,18,O=C1NCNc2ccccc21,O=C1NCNc2ccccc21,0.751957676885389,4,1,"(4, 1)"
|
||||
D01106,[H][C@]12SCC(CSc3nnnn3C)=C(C(=O)O)N1C(=O)[C@]2(NC(=O)C1SC(=C(C(N)=O)C(=O)O)S1)OC,0.0664166983265337,[H][C@][S][C][C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][P][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring2][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=Branch1][=C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][S][Ring1][O][O][C],CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,575.6320000000002,219.92999999999995,-1.3974999999999984,36,C=C1SC(C(=O)NC2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@H]23)S1,C=C1SC(C(=O)NC2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@H]23)S1,0.0664166983265337,0,4,"(0, 4)"
|
||||
D01110,[H][C@]12Cc3ccc(cc3)Oc3c(OC)c(OC)cc4c3[C@@]([H])(Cc3ccc(OC)c(c3)Oc3cc1c(cc3OC)CC[N+]2(C)C)[N+](C)(C)CC4,0.2136603529319946,[H][C@][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C@@][Branch1][C][H][Branch2][Ring2][#Branch2][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][=C][C][Ring2][Ring2][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N+1][Ring2][Ring2][#Branch2][Branch1][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][S],COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3,652.8319999999999,55.38000000000001,7.451600000000009,48,c1cc2cc(c1)Oc1ccc3c(c1)[C@H](Cc1ccc(cc1)Oc1cccc4c1[C@@H](C2)[NH2+]CC4)[NH2+]CC3,c1cc2cc(c1)Oc1ccc3c(c1)[C@H](Cc1ccc(cc1)Oc1cccc4c1[C@@H](C2)[NH2+]CC4)[NH2+]CC3,0.2136603529319946,0,4,"(0, 4)"
|
||||
D01112,[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@@H](N5CC[N+](C)(C)CC5)C[C@@]34[H])[C@@]1(C)C[C@H](N1CC[N+](C)(C)CC1)[C@@H](OC(C)=O)C2,0.3620424161456094,[H][C@@][C][C][C@][Branch1][C][H][C@][Branch1][C][H][Branch2][Ring2][#Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#C][N][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][C][H][C@@][Ring2][Ring1][=N][Branch1][C][C][C][C@H1][Branch1][#C][N][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring2][=C],CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1,602.9050000000001,59.08,3.633500000000006,43,C1CN([C@@H]2CC[C@@H]3CC[C@H]4[C@@H]5C[C@H](N6CC[NH2+]CC6)CC5CC[C@@H]4C3C2)CC[NH2+]1,C1CN([C@@H]2CC[C@@H]3CC[C@H]4[C@@H]5C[C@H](N6CC[NH2+]CC6)CC5CC[C@@H]4C3C2)CC[NH2+]1,0.3620424161456094,1,4,"(1, 4)"
|
||||
D01117,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,0.5358568540176746,[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][S][C][C][S][Ring1][#Branch2],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,466.62500000000034,95.94000000000001,2.3908000000000005,31,O=C(CNCCCc1ccccc1)N1CCC2(C1)SCCS2,O=C(CNCCCc1ccccc1)N1CCC2(C1)SCCS2,0.5358568540176746,2,3,"(2, 3)"
|
||||
D01127,[H][C@@]1(CS[C@@H]2CN3CCC2CC3)CN2C(=O)[C@H](Cc3ccc(N(C)C)cc3)N(C)C(=O)[C@]3([H])CCCN3C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC(=O)[C@H](c3ccccc3)NC(=O)[C@]2([H])CC1=O,0.2139016389243514,[H][C@@][Branch1][#C][C][S][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][C][H][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@][Ring2][Branch1][O][Branch1][C][H][C][C][Ring2][=Branch1][#Branch2][=O],CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,1022.2389999999991,231.20000000000002,2.323500000000009,73,O=C(N[C@H]1COC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O)c1ccccn1,O=C(N[C@H]1COC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O)c1ccccn1,0.2139016389243514,0,4,"(0, 4)"
|
||||
D01135,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0.7902868665254311,[C][C][Branch1][C][C][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O],CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,361.82500000000005,75.63,3.554500000000001,25,O=C(NCCc1ccccc1)c1ccccc1,O=C(NCCc1ccccc1)c1ccccc1,0.7902868665254311,4,2,"(4, 2)"
|
||||
D01145,[H][C@]1(OC(=O)C(O)(c2cccs2)c2cccs2)C[C@@]2([H])[C@]3([H])O[C@]3([H])[C@@]([H])(C1)[N+]2(C)C,0.4929850253985111,[H][C@][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C@@][Branch1][C][H][C@][Branch1][C][H][O][C@][Ring1][Ring2][Branch1][C][H][C@@][Branch1][C][H][Branch1][Branch1][C][Ring2][Ring1][O][N+1][Ring1][O][Branch1][C][C][C],C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12,392.5220000000001,59.06,2.3457,26,O=C(O[C@H]1C[C@@H]2[NH2+][C@H](C1)[C@H]1O[C@H]12)C(c1cccs1)c1cccs1,O=C(O[C@H]1C[C@@H]2[NH2+][C@H](C1)[C@H]1O[C@H]12)C(c1cccs1)c1cccs1,0.4929850253985111,1,3,"(1, 3)"
|
||||
D01148,[H][C@]12SCC=C(C(=O)O)N1C(=O)[C@H]2NC(=O)/C(=C\CC(=O)O)c1csc(N)n1,0.3718098097586124,[H][C@][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][Ring1][N][N][C][=Branch1][C][=O][/C][=Branch1][Branch2][=C][\C][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,410.4330000000001,162.92,-0.0481999999999998,27,C=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@H]12)c1cscn1,C=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@H]12)c1cscn1,0.3718098097586124,1,3,"(1, 3)"
|
||||
D01158,C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,0.423119679276289,[C][=C][C][N][C][=N][C][Branch1][Branch1][N][C][C][=C][=N][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][#C],C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,477.56300000000016,69.21000000000001,4.257200000000004,35,c1ccc(C(c2ccccc2)N2CCN(c3ncncn3)CC2)cc1,c1ccc(C(c2ccccc2)N2CCN(c3ncncn3)CC2)cc1,0.423119679276289,1,3,"(1, 3)"
|
||||
D01169,O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,0.8791762540409916,[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C],O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,316.15799999999996,54.35,2.6336000000000004,19,O=C1CN=C(c2ccccn2)c2ccccc2N1,O=C1CN=C(c2ccccn2)c2ccccc2N1,0.8791762540409916,4,2,"(4, 2)"
|
||||
D01182,CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1,0.7757860152597906,[C][C][=C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch2],CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1,368.8200000000001,49.85000000000001,3.280100000000002,26,O=C1CN2C(=O)C=COC2(c2ccccc2)c2ccccc2N1,O=C1CN2C(=O)C=COC2(c2ccccc2)c2ccccc2N1,0.7757860152597906,4,2,"(4, 2)"
|
||||
D01186,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,0.8131189816830356,[O][=C][Branch1][=C][O][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,362.47300000000007,32.78,3.864900000000003,27,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,0.8131189816830356,4,2,"(4, 2)"
|
||||
D01192,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.3131966868527805,[C][C][Branch1][C][C][Branch2][Ring1][P][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C],CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,516.8570000000003,40.46,9.908299999999995,35,c1ccc(SCSc2ccccc2)cc1,c1ccc(SCSc2ccccc2)cc1,0.3131966868527805,0,4,"(0, 4)"
|
||||
D01198,[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1,0.2136547968679551,[H][C][=Branch2][Ring2][#C][=N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][S][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][H][N][C][C][C][C][C][C][Ring1][#Branch1],CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,439.5780000000003,88.50999999999999,2.4116,30,O=C1[C@@H](N=CN2CCCCCC2)[C@H]2SCCN12,O=C1[C@@H](N=CN2CCCCCC2)[C@H]2SCCN12,0.2136547968679551,0,3,"(0, 3)"
|
||||
D01202,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,0.5031628713401722,[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][=Branch2],O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,373.3680000000001,108.47,3.710700000000001,28,c1ccc(-c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1,c1ccc(-c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1,0.5031628713401722,2,2,"(2, 2)"
|
||||
D01209,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,0.7517506781837711,[C][N][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,261.36800000000005,3.24,3.9212000000000033,20,c1ccc(C2C3=C(CCNC3)c3ccccc32)cc1,c1ccc(C2C3=C(CCNC3)c3ccccc32)cc1,0.7517506781837711,4,1,"(4, 1)"
|
||||
D01221,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0.1395178432216247,[C][C@@H1][O][C@@H1][Branch2][Branch1][=N][O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,610.5210000000004,269.42999999999995,-1.6871000000000003,43,O=c1c(O[C@H]2CCC[C@@H](CO[C@H]3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12,O=c1c(O[C@H]2CCC[C@@H](CO[C@H]3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12,0.1395178432216247,0,4,"(0, 4)"
|
||||
D01232,[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@@H](O)C3CC3)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C,0.5512651961830369,[H][C@@][C][C][C@][Branch1][C][H][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C@@][Ring1][#C][Branch1][C][C][C][C][C][/C][Ring2][Ring1][Ring2][=C][\C][=C][\C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][=C],C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,412.6140000000003,60.69,5.090600000000006,30,C=C1CCCC/C1=C/C=C1\CCCC2[C@@H](C/C=C/CC3CC3)CC[C@@H]12,C=C1CCCC/C1=C/C=C1\CCCC2[C@@H](C/C=C/CC3CC3)CC[C@@H]12,0.5512651961830369,2,3,"(2, 3)"
|
||||
D01244,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,0.8451550160132962,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,362.40700000000004,109.93,2.4247000000000005,25,c1ccc(Oc2ccccc2N2CCCC2)cc1,c1ccc(Oc2ccccc2N2CCCC2)cc1,0.8451550160132962,4,2,"(4, 2)"
|
||||
D01268,N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1,0.2811975425163641,[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1],N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1,354.454,118.2,3.272940000000001,26,c1ccc(OCCCCCCOc2ccccc2)cc1,c1ccc(OCCCCCCOc2ccccc2)cc1,0.2811975425163641,0,2,"(0, 2)"
|
||||
D01276,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,0.2093673295075925,[C][C][=C][C][Branch1][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N+1][Ring1][O][C][C][C][C][C][C][C][C][C][C][N+1][=C][Branch1][C][C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,456.6780000000002,59.8,6.170240000000007,34,c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21,c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21,0.2093673295075925,0,3,"(0, 3)"
|
||||
D01288,S=P(N1CC1)(N1CC1)N1CC1,0.4613795142561899,[S][=P][Branch1][=Branch1][N][C][C][Ring1][Ring1][Branch1][=Branch1][N][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1],S=P(N1CC1)(N1CC1)N1CC1,189.22399999999996,9.03,0.15770000000000017,11,S=P(N1CC1)(N1CC1)N1CC1,S=P(N1CC1)(N1CC1)N1CC1,0.4613795142561899,1,0,"(1, 0)"
|
||||
D01293,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,0.1847166095933294,[C][O][C][=C][C][=C][Branch2][=Branch1][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2][O],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,610.5650000000002,234.28999999999996,-1.1566,43,O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@H]3CCC[C@@H](CO[C@H]4CCCCO4)O3)ccc21,O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@H]3CCC[C@@H](CO[C@H]4CCCCO4)O3)ccc21,0.1847166095933294,0,4,"(0, 4)"
|
||||
D01298,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,0.707921319770598,[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O],Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,356.057,40.46,5.862600000000001,19,c1ccc(Sc2ccccc2)cc1,c1ccc(Sc2ccccc2)cc1,0.707921319770598,3,2,"(3, 2)"
|
||||
D01305,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0.709067432457466,[O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,318.32800000000003,66.76,3.560100000000002,24,O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21,O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21,0.709067432457466,3,2,"(3, 2)"
|
||||
D01309,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,0.8516726555149139,[C][N][Branch1][C][C][C][/C][=C][Branch1][N][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,317.22999999999996,16.130000000000003,3.8374000000000024,19,C=C(c1ccccc1)c1cccnc1,C=C(c1ccccc1)c1cccnc1,0.8516726555149139,4,2,"(4, 2)"
|
||||
D01314,[H][C@@]12C=C(Cl)C3=CC(=O)[C@]4([H])C[C@]4([H])[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O,0.6166116116190478,[H][C@@][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][C][=O][C@][Branch1][C][H][C][C@][Ring1][Ring2][Branch1][C][H][C@][Ring1][#Branch2][Branch1][C][C][C@@][Ring1][S][Branch1][C][H][C][C][C@@][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][H][C][C][C@][Ring1][#Branch1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=O],CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,416.9450000000003,60.440000000000005,4.607600000000004,29,O=C1C=C2C=C[C@H]3[C@@H]4CCCC4CC[C@@H]3C2[C@H]2C[C@@H]12,O=C1C=C2C=C[C@H]3[C@@H]4CCCC4CC[C@@H]3C2[C@H]2C[C@@H]12,0.6166116116190478,2,3,"(2, 3)"
|
||||
D01318,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0.6875579142294287,[C][N+1][Branch1][C][C][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,340.4430000000001,46.53,2.7045000000000012,25,O=C(OC1CCC[NH2+]C1)C(c1ccccc1)c1ccccc1,O=C(OC1CCC[NH2+]C1)C(c1ccccc1)c1ccccc1,0.6875579142294287,3,2,"(3, 2)"
|
||||
D01322,Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,0.651420729014751,[C][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][=C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][Ring1][=N],Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,352.34600000000006,108.75000000000001,2.8555200000000003,26,c1ccc(Oc2ccc3ccncc3c2)cc1,c1ccc(Oc2ccc3ccncc3c2)cc1,0.651420729014751,3,2,"(3, 2)"
|
||||
D01326,[H][C@@]12C=C(C)C[C@@](N)(/C1=C/C)c1ccc(=O)[nH]c1C2,0.6835351502151038,[H][C@@][C][=C][Branch1][C][C][C][C@@][Branch1][C][N][Branch1][=Branch1][/C][Ring1][Branch2][=C][/C][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][Ring2][Ring1][C],C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,242.32199999999997,58.88,1.9975,18,C=C1C2CC=C[C@H]1Cc1[nH]c(=O)ccc12,C=C1C2CC=C[C@H]1Cc1[nH]c(=O)ccc12,0.6835351502151038,3,1,"(3, 1)"
|
||||
D01329,C[C@H]1CNCCc2ccc(Cl)cc21,0.6712914663019366,[C][C@H1][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N],C[C@H]1CNCCc2ccc(Cl)cc21,195.69299999999998,12.03,2.589200000000001,13,c1ccc2c(c1)CCNCC2,c1ccc2c(c1)CCNCC2,0.6712914663019366,3,0,"(3, 0)"
|
||||
D01332,O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1,0.734852084560446,[O][=C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][Branch2][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1,388.8950000000002,62.66,4.170200000000004,27,c1ccc(C(OC2CCNCC2)c2ccccn2)cc1,c1ccc(C(OC2CCNCC2)c2ccccn2)cc1,0.734852084560446,3,3,"(3, 3)"
|
||||
D01336,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,0.0529866392237616,[C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@][Branch1][C][C][Branch1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Branch1][=Branch1][=C][C][=Branch2][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][C][C@][Branch1][C][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@H1][Ring2][=Branch2][C][O],CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,1793.125,560.9800000000002,4.495200000000004,125,O=C1CCc2ccc(cc2)Oc2cc3cc(c2O[C@@H]2OCCC[C@H]2O[C@H]2CC(NCc4ccc(-c5ccccc5)cc4)CCO2)Oc2ccc(cc2)[C@@H](O[C@H]2CCCCO2)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)CN1)c1cccc(c1)-c1ccccc1CNC2=O,O=C1CCc2ccc(cc2)Oc2cc3cc(c2O[C@@H]2OCCC[C@H]2O[C@H]2CC(NCc4ccc(-c5ccccc5)cc4)CCO2)Oc2ccc(cc2)[C@@H](O[C@H]2CCCCO2)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)CN1)c1cccc(c1)-c1ccccc1CNC2=O,0.0529866392237616,0,4,"(0, 4)"
|
||||
D01340,CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C,0.0099956680274301,[C][C][C][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C],CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C,1646.8740000000005,642.9799999999999,-4.099729999999994,118,O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)N1CCCC1,O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)N1CCCC1,0.0099956680274301,0,4,"(0, 4)"
|
||||
D01344,Cc1ccc(=O)n(-c2ccccc2)c1,0.666820407215746,[C][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N],Cc1ccc(=O)n(-c2ccccc2)c1,185.22600000000003,22.0,2.1459200000000003,14,O=c1ccccn1-c1ccccc1,O=c1ccccn1-c1ccccc1,0.666820407215746,3,0,"(3, 0)"
|
||||
D01347,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,0.4462558920281968,[O][=C][Branch2][Ring1][=N][/C][=C][/C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][O],O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,318.354,95.5,2.0060000000000002,22,O=S(=O)(Nc1ccccc1)c1ccccc1,O=S(=O)(Nc1ccccc1)c1ccccc1,0.4462558920281968,1,2,"(1, 2)"
|
||||
D01351,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,0.5191742847910432,[C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][C][C][C][Branch2][Ring1][O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][N][=Ring1][#Branch1][C][Ring2][Ring1][=Branch2],CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,392.49900000000014,85.35,3.148900000000001,29,O=c1ccc2c(CCNC3Cc4ccccc4C3)cccc2[nH]1,O=c1ccc2c(CCNC3Cc4ccccc4C3)cccc2[nH]1,0.5191742847910432,2,3,"(2, 3)"
|
||||
D01355,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2,0.6023770905669861,[O][=N+1][Branch1][C][O-1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][O][C][C@@H1][Branch2][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Ring2][Ring1][Ring2],O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2,359.26,88.65,2.667700000000001,25,c1ccc(CO[C@@H]2COc3nccn3C2)cc1,c1ccc(CO[C@@H]2COc3nccn3C2)cc1,0.6023770905669861,2,2,"(2, 2)"
|
||||
D01358,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,0.5262225719674645,[O][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][C][C][Branch1][C][O][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][O],O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,531.3160000000003,64.60000000000001,3.781100000000002,30,O=C(c1ccccc1Nc1ccccc1)N1CC([C@@H]2CCCCN2)C1,O=C(c1ccccc1Nc1ccccc1)N1CC([C@@H]2CCCCN2)C1,0.5262225719674645,2,4,"(2, 4)"
|
||||
D01365,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1,0.6660910059272132,[C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1,427.5640000000002,44.81,4.6665000000000045,31,O=C(NCc1ccccc1)N(Cc1ccccc1)C1CCNCC1,O=C(NCc1ccccc1)N(Cc1ccccc1)C1CCNCC1,0.6660910059272132,3,3,"(3, 3)"
|
||||
D01371,NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21,0.6397394346969287,[N][C][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2],NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21,349.4820000000002,70.83,3.5764000000000022,26,c1cnc2c(c1)CCC[C@@H]2NCc1nc2ccccc2[nH]1,c1cnc2c(c1)CCC[C@@H]2NCc1nc2ccccc2[nH]1,0.6397394346969287,3,2,"(3, 2)"
|
||||
D01376,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,0.6010508245322796,[C][C][O][C][=C][C][Branch2][Ring2][=Branch1][C@@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][Ring1][=C][=O][=C][C][=C][Ring2][Ring1][O][O][C],CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,460.5080000000002,119.08,2.4342000000000006,32,O=C1c2ccccc2C(=O)N1Cc1ccccc1,O=C1c2ccccc2C(=O)N1Cc1ccccc1,0.6010508245322796,2,3,"(2, 3)"
|
||||
D01381,[H][C@@]12CN(CCCC(=O)c3ccc(F)cc3)CC[C@]1([H])N1CCN(C)c3cccc2c31,0.7198069073904805,[H][C@@][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][H][N][C][C][N][Branch1][C][C][C][=C][C][=C][C][Ring2][Ring1][=N][=C][Ring1][=Branch1][Ring1][O],CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,393.5060000000001,26.79,3.9165000000000036,29,O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccccc1,O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccccc1,0.7198069073904805,3,3,"(3, 3)"
|
||||
D01385,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,0.6281222024796653,[O][=C][N][C][C][N][Ring1][Branch1][C][C][N][C][C][C][Branch2][Ring1][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][P][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,440.9500000000002,40.510000000000005,4.627600000000004,31,O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccccc23)CC1,O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccccc23)CC1,0.6281222024796653,2,3,"(2, 3)"
|
||||
D01389,CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0476180693607009,[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch2][=C][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C][Branch1][C][C][=O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Ring2][N][C][=Branch1][C][=O][C@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring2][Branch1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Ring2][Ring1][P][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring2][=Branch1][=C][=O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch2][#Branch1][O],CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,1879.680000000001,662.4100000000003,1.1636000000000106,132,O=C1Cc2cccc(c2)Oc2cccc(c2)[C@@H]2NC(=O)[C@@H](Cc3ccc(cc3)Oc3cc4cc(c3O[C@H]3CCCCO3)Oc3ccc(cc3)[C@@H](O[C@H]3CCCCO3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2cccc(c2)-c2c(cccc2OC2CCCCO2)CNC3=O)N1,O=C1Cc2cccc(c2)Oc2cccc(c2)[C@@H]2NC(=O)[C@@H](Cc3ccc(cc3)Oc3cc4cc(c3O[C@H]3CCCCO3)Oc3ccc(cc3)[C@@H](O[C@H]3CCCCO3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2cccc(c2)-c2c(cccc2OC2CCCCO2)CNC3=O)N1,0.0476180693607009,0,4,"(0, 4)"
|
||||
D01395,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,0.5208402471010894,[C][C][C][Branch1][=C][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,463.79600000000016,50.160000000000004,5.938620000000005,30,O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1,O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1,0.5208402471010894,2,3,"(2, 3)"
|
||||
D01398,NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O,0.5230178369891338,[N][C][C][N][C][=C][C][=C][Branch1][Branch1][N][C][C][N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=O],NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O,325.372,123.13,0.5982000000000002,24,O=C1c2ccccc2C(=O)c2cnccc21,O=C1c2ccccc2C(=O)c2cnccc21,0.5230178369891338,2,2,"(2, 2)"
|
||||
D01401,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0.8726102829759808,[C][N][C][=Branch1][C][=O][C][=C][Branch1][N][N][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring2][Ring1][#Branch1][=O],Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,339.39900000000006,97.05000000000001,0.3944800000000006,25,O=c1cc(N2CCCCC2)n(Cc2ccccc2)c(=O)[nH]1,O=c1cc(N2CCCCC2)n(Cc2ccccc2)c(=O)[nH]1,0.8726102829759808,4,2,"(4, 2)"
|
||||
D01406,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O,0.3956927578102038,[C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][/C][Ring1][=C][=N][\N][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][Ring1][#C][O],CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O,442.47500000000014,114.59,4.564840000000005,33,O=C1/C(=N\Nc2cccc(-c3ccccc3)c2)C=NN1c1ccccc1,O=C1/C(=N\Nc2cccc(-c3ccccc3)c2)C=NN1c1ccccc1,0.3956927578102038,1,3,"(1, 3)"
|
||||
D01409,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,0.3203311326860454,[C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2],CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,390.36000000000007,186.45999999999998,-2.4346999999999985,28,c1cnn(-c2ncc3ncn([C@H]4CCCO4)c3n2)c1,c1cnn(-c2ncc3ncn([C@H]4CCCO4)c3n2)c1,0.3203311326860454,0,3,"(0, 3)"
|
||||
D01414,[H][C@]1(CNC(=O)c2ccc(Cl)s2)CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,0.7792136827945354,[H][C@][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][=N],O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,435.8890000000001,88.18,2.5199000000000007,29,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccs1,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccs1,0.7792136827945354,4,3,"(4, 3)"
|
||||
D01419,COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,0.29912275738748,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][O][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][S],COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,475.6100000000004,51.160000000000004,6.939500000000007,34,c1ccc(-c2sc3ccccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,c1ccc(-c2sc3ccccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,0.29912275738748,0,3,"(0, 3)"
|
||||
D01424,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,0.606054227997806,[C][C@H1][C][N][Branch2][Ring1][=Branch2][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,424.5410000000002,89.87,3.051400000000001,31,c1ccc(CCCN2CCC(c3ccccc3)CC2)cc1,c1ccc(CCCN2CCC(c3ccccc3)CC2)cc1,0.606054227997806,2,3,"(2, 3)"
|
||||
D01430,[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2,0.7998067802808754,[H][C@][C][C@@H1][Branch1][Ring1][C][#N][N][Branch2][Ring1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][C@@][Ring2][Ring1][=Branch1][Branch1][C][H][C][Ring2][Ring1][Branch2],N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,315.4170000000001,90.35000000000001,1.157979999999999,23,O=C(CC12CC3CC(CC(C3)C1)C2)N1CC[C@@H]2C[C@@H]21,O=C(CC12CC3CC(CC(C3)C1)C2)N1CC[C@@H]2C[C@@H]21,0.7998067802808754,4,2,"(4, 2)"
|
||||
D01434,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,0.6774712956679048,[C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=Branch1][C][=O][O],COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,378.4280000000001,81.54,3.515640000000001,28,c1ccc(C(COc2ncccn2)c2ccccc2)cc1,c1ccc(C(COc2ncccn2)c2ccccc2)cc1,0.6774712956679048,3,2,"(3, 2)"
|
||||
D01440,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,0.4543005729988552,[N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][P][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][S][C@H1][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][P],NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,638.8319999999999,79.53,5.909900000000006,36,O=C(CC1CCNCC1)N1CCC([C@@H]2c3ccccc3CCc3cccnc32)CC1,O=C(CC1CCNCC1)N1CCC([C@@H]2c3ccccc3CCc3cccnc32)CC1,0.4543005729988552,1,4,"(1, 4)"
|
||||
D01443,[H][C@]12SCC(Sc3nc(-c4cc[n+](C)cc4)cs3)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)/C(=N\OCC)c1nsc(NP(=O)(O)O)n1,0.0680235018115499,[H][C@][S][C][C][Branch2][Ring1][=Branch1][S][C][=N][C][Branch1][N][C][=C][C][=N+1][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=Branch1][Branch1][=N][\O][C][C][C][=N][S][C][Branch1][#Branch2][N][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring1][#Branch2],CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1,684.7000000000002,223.23999999999995,-0.11499999999999982,43,N=C(C(=O)N[C@@H]1C(=O)N2C=C(Sc3nc(-c4cc[nH+]cc4)cs3)CS[C@H]12)c1ncsn1,N=C(C(=O)N[C@@H]1C(=O)N2C=C(Sc3nc(-c4cc[nH+]cc4)cs3)CS[C@H]12)c1ncsn1,0.0680235018115499,0,4,"(0, 4)"
|
||||
D01447,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,0.6307445123645383,[C][O][C][=C][C][=C][Branch2][Ring2][#C][N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][S],COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,459.5060000000003,110.75999999999999,2.699600000000001,34,O=C1CCCCN1c1ccc(N2CCc3cnn(-c4ccccc4)c3C2=O)cc1,O=C1CCCCN1c1ccc(N2CCc3cnn(-c4ccccc4)c3C2=O)cc1,0.6307445123645383,2,3,"(2, 3)"
|
||||
D01451,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,0.5241908173512971,[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][C][Ring1][=N][=C][Ring1][P],CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,386.48,70.67,4.639100000000004,28,C(=C/c1n[nH]c2cc(Sc3ccccc3)ccc12)\c1ccccn1,C(=C/c1n[nH]c2cc(Sc3ccccc3)ccc12)\c1ccccn1,0.5241908173512971,2,3,"(2, 3)"
|
||||
D01456,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,0.4216934451871201,[N][#C][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Ring1][Branch2][=C][Ring1][N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,441.5350000000002,102.28999999999999,4.029580000000003,33,c1ccc2c(CCCCN3CCN(c4ccc5occc5c4)CC3)c[nH]c2c1,c1ccc2c(CCCCN3CCN(c4ccc5occc5c4)CC3)c[nH]c2c1,0.4216934451871201,1,3,"(1, 3)"
|
||||
D01473,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,0.2216866938390711,[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,528.9510000000001,23.47,9.151699999999998,35,C(=C1c2ccccc2-c2ccccc21)c1ccccc1,C(=C1c2ccccc2-c2ccccc21)c1ccccc1,0.2216866938390711,0,4,"(0, 4)"
|
||||
D01483,[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)Cc1c[nH]nc1C2,0.7524910781410399,[H][C@@][C][C][C@][Branch1][C][H][C@][Branch1][C][H][Branch2][Ring1][=Branch1][C][C][C@@][Branch1][C][C][C@@][Ring1][=Branch2][Branch1][C][H][C][C][C@][Ring1][#Branch1][Branch1][C][C][O][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring2][Ring1][O],C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,328.5000000000001,48.91,4.1181000000000045,24,c1[nH]nc2c1CC1[C@@H](CC[C@H]3[C@@H]4CCCC4CC[C@H]13)C2,c1[nH]nc2c1CC1[C@@H](CC[C@H]3[C@@H]4CCCC4CC[C@H]13)C2,0.7524910781410399,4,2,"(4, 2)"
|
||||
D01496,c1ccc2c(c1)CCCC2C1=NCCN1,0.7373798417697964,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][C][N][Ring1][Branch1],c1ccc2c(c1)CCCC2C1=NCCN1,200.285,24.39,2.1082,15,c1ccc2c(c1)CCCC2C1=NCCN1,c1ccc2c(c1)CCCC2C1=NCCN1,0.7373798417697964,3,0,"(3, 0)"
|
||||
D01514,[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@@]21C,0.640668386370153,[H][C@@][C][C@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@][Ring1][#Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C@@][Ring1][=C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C@@][Ring2][Ring1][Branch1][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][=N][C],CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,454.96600000000024,72.83,3.889300000000003,31,O=C1C=C2CC[C@@H]3C(CCC4C5OCO[C@@H]5C[C@H]43)C2CC1,O=C1C=C2CC[C@@H]3C(CCC4C5OCO[C@@H]5C[C@H]43)C2CC1,0.640668386370153,3,3,"(3, 3)"
|
||||
D01518,[H]N([H])CCCCC1C(=O)N([H])C(C(C)C)C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[H])C(C)O)CSSCC(N([H])C(=O)C(Cc2ccc3ccccc3c2)N([H])[H])C(=O)N([H])C(Cc2ccc(O)cc2)C(=O)N([H])C(Cc2cn([H])c3ccccc23)C(=O)N1[H],0.0453319191804842,[H][N][Branch1][C][H][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H][C][Branch1][C][C][O][C][S][S][C][C][Branch2][Ring1][S][N][Branch1][C][H][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch1][C][H][H][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch2][Ring1][C][C][C][=C][N][Branch1][C][H][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][#Branch1][Ring1][H],CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccc3ccccc3c2)CSSCC(C(=O)NC(C(N)=O)C(C)O)NC1=O,1096.3469999999998,355.0799999999999,0.8216000000000108,77,O=C1CNC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)CCc2ccc3ccccc3c2)CSSCCN1,O=C1CNC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)CCc2ccc3ccccc3c2)CSSCCN1,0.0453319191804842,0,4,"(0, 4)"
|
||||
D01531,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,0.3537783759817375,[C][=C][C][Branch2][Ring1][C][C][N][C][C][C][N][C][C][N][C][C][C][N][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][Branch1][C][N][C][C][C][N][C][C][N][C][C][C][N][C][C][Ring1][=C],c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,502.7960000000004,78.66,0.41580000000000644,36,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,0.3537783759817375,1,4,"(1, 4)"
|
||||
D01535,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1,0.6059944000084014,[C][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1,331.368,91.18,2.0807,24,c1ccc(CCNCCc2ccc3c(c2)OCO3)cc1,c1ccc(CCNCCc2ccc3c(c2)OCO3)cc1,0.6059944000084014,2,2,"(2, 2)"
|
||||
D01540,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0.4710605975806782,[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][S][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1],Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,397.75800000000015,17.82,6.518000000000003,24,c1ccc(CSC(Cn2ccnc2)c2ccccc2)cc1,c1ccc(CSC(Cn2ccnc2)c2ccccc2)cc1,0.4710605975806782,1,3,"(1, 3)"
|
||||
D01548,O=c1cc(-c2ccccc2)oc2ccccc12,0.6307722261623976,[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],O=c1cc(-c2ccccc2)oc2ccccc12,222.243,30.21,3.4600000000000017,17,O=c1cc(-c2ccccc2)oc2ccccc12,O=c1cc(-c2ccccc2)oc2ccccc12,0.6307722261623976,2,0,"(2, 0)"
|
||||
D01554,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,0.8228463092477184,[C][C][Branch2][Ring1][#Branch1][C][=C][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,292.426,16.130000000000003,4.146700000000004,22,C1=C(Cc2ccccn2)c2ccccc2C1,C1=C(Cc2ccccn2)c2ccccc2C1,0.8228463092477184,4,1,"(4, 1)"
|
||||
D01560,CC(=O)N[C@@H]1C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](OC2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@@H]1C(=O)O,0.0874550564164125,[C][C][=Branch1][C][=O][N][C@@H1][C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][=N][O][O][C@@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O],CC(=O)N[C@@H]1C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](OC2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@@H]1C(=O)O,776.6510000000004,399.71000000000004,-9.276600000000016,53,C1CC[C@H](OC2CCO[C@@H](O[C@H]3CC[C@H](OC4CCOCC4)OC3)C2)OC1,C1CC[C@H](OC2CCO[C@@H](O[C@H]3CC[C@H](OC4CCOCC4)OC3)C2)OC1,0.0874550564164125,0,4,"(0, 4)"
|
||||
D01564,[H][C@]1(CC)CCC[C@]([H])(O[C@@]2([H])CC[C@]([H])(N(C)C)[C@@]([H])(C)O2)[C@@]([H])(C)C(=O)C2=C[C@]3([H])[C@@]([H])(C=C(C)[C@]4([H])C[C@@]([H])(O[C@]5([H])O[C@@]([H])(C)[C@]([H])(OC)[C@@]([H])(OC)[C@@]5([H])OC)C[C@@]34[H])[C@]2([H])CC(=O)O1.[H][C@]1(CC)CCC[C@]([H])(O[C@@]2([H])CC[C@]([H])(N(C)C)[C@@]([H])(C)O2)[C@@]([H])(C)C(=O)C2=C[C@]3([H])[C@@]([H])(C=C[C@]4([H])C[C@@]([H])(O[C@]5([H])O[C@@]([H])(C)[C@]([H])(OC)[C@@]([H])(OC)[C@@]5([H])OC)C[C@@]34[H])[C@]2([H])CC(=O)O1,0.0918768894792414,[H][C@][Branch1][Ring1][C][C][C][C][C][C@][Branch1][C][H][Branch2][Ring1][=N][O][C@@][Branch1][C][H][C][C][C@][Branch1][C][H][Branch1][=Branch1][N][Branch1][C][C][C][C@@][Branch1][C][H][Branch1][C][C][O][Ring1][=N][C@@][Branch1][C][H][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Branch1][C][H][C@@][Branch1][C][H][Branch2][Branch1][S][C][=C][Branch1][C][C][C@][Branch1][C][H][C][C@@][Branch1][C][H][Branch2][Ring2][=Branch1][O][C@][Branch1][C][H][O][C@@][Branch1][C][H][Branch1][C][C][C@][Branch1][C][H][Branch1][Ring1][O][C][C@@][Branch1][C][H][Branch1][Ring1][O][C][C@@][Ring1][#C][Branch1][C][H][O][C][C][C@@][Ring2][Ring1][P][Ring2][Ring1][#Branch2][H][C@][Ring2][Ring2][Branch1][Branch1][C][H][C][C][=Branch1][C][=O][O][Ring2][=Branch1][Branch1].[H][C@][Branch1][Ring1][C][C][C][C][C][C@][Branch1][C][H][Branch2][Ring1][=N][O][C@@][Branch1][C][H][C][C][C@][Branch1][C][H][Branch1][=Branch1][N][Branch1][C][C][C][C@@][Branch1][C][H][Branch1][C][C][O][Ring1][=N][C@@][Branch1][C][H][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Branch1][C][H][C@@][Branch1][C][H][Branch2][Branch1][=N][C][=C][C@][Branch1][C][H][C][C@@][Branch1][C][H][Branch2][Ring2][=Branch1][O][C@][Branch1][C][H][O][C@@][Branch1][C][H][Branch1][C][C][C@][Branch1][C][H][Branch1][Ring1][O][C][C@@][Branch1][C][H][Branch1][Ring1][O][C][C@@][Ring1][#C][Branch1][C][H][O][C][C][C@@][Ring2][Ring1][S][Ring2][Ring1][#Branch2][H][C@][Ring2][Ring2][Ring2][Branch1][C][H][C][C][=Branch1][C][=O][O][Ring2][=Branch1][Ring2],CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,1477.9629999999993,222.43999999999994,11.364899999999999,105,O=C1C[C@@H]2C(=C[C@@H]3[C@H]2C=C[C@@H]2C[C@@H](O[C@H]4CCCCO4)C[C@@H]32)C(=O)C[C@@H](O[C@H]2CCCCO2)CCCCO1.O=C1C[C@@H]2C(=C[C@@H]3[C@H]2C=C[C@@H]2C[C@@H](O[C@H]4CCCCO4)C[C@@H]32)C(=O)C[C@@H](O[C@H]2CCCCO2)CCCCO1,O=C1C[C@@H]2C(=C[C@@H]3[C@H]2C=C[C@@H]2C[C@@H](O[C@H]4CCCCO4)C[C@@H]32)C(=O)C[C@@H](O[C@H]2CCCCO2)CCCCO1.O=C1C[C@@H]2C(=C[C@@H]3[C@H]2C=C[C@@H]2C[C@@H](O[C@H]4CCCCO4)C[C@@H]32)C(=O)C[C@@H](O[C@H]2CCCCO2)CCCCO1,0.0918768894792414,0,4,"(0, 4)"
|
||||
D01571,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,0.4975852641991757,[O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,421.4680000000001,90.65,4.518100000000003,31,c1ccc(-c2cc(C3CC3)nc3ccccc23)cc1,c1ccc(-c2cc(C3CC3)nc3ccccc23)cc1,0.4975852641991757,2,3,"(2, 3)"
|
||||
D01576,[H][C@@]12CC[C@]3([H])O[C@@]4([H])[C@H]5O[C@]6(CC[C@@]7([H])CC(=C)[C@]([H])(CC[C@@]8([H])C[C@@H](C)C(=C)[C@@]([H])(C[C@]9([H])O[C@H](C[C@H](O)CN)[C@H](OC)[C@@]9([H])CC(=O)C1)O8)O7)C[C@@]5([H])O[C@@]4([H])[C@@]([H])(O6)[C@@]3([H])O2,0.4091542480611178,[H][C@@][C][C][C@][Branch1][C][H][O][C@@][Branch1][C][H][C@H1][O][C@][Branch2][#Branch1][Branch1][C][C][C@@][Branch1][C][H][C][C][=Branch1][C][=C][C@][Branch1][C][H][Branch2][Branch1][#C][C][C][C@@][Branch1][C][H][C][C@@H1][Branch1][C][C][C][=Branch1][C][=C][C@@][Branch1][C][H][Branch2][Ring2][Branch1][C][C@][Branch1][C][H][O][C@H1][Branch1][Branch2][C][C@H1][Branch1][C][O][C][N][C@H1][Branch1][Ring1][O][C][C@@][Ring1][=N][Branch1][C][H][C][C][=Branch1][C][=O][C][Ring2][Branch1][C][O][Ring2][Ring1][=N][O][Ring2][Ring2][#Branch1][C][C@@][Ring2][Ring2][=C][Branch1][C][H][O][C@@][Ring2][Branch1][Ring1][Branch1][C][H][C@@][Branch1][C][H][Branch1][Branch1][O][Ring2][Branch1][Ring1][C@@][Ring2][Branch1][O][Branch1][C][H][O][Ring2][Branch1][S],C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C,729.9079999999999,146.39,3.438000000000005,52,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3CCO[C@H]3C[C@H]3O[C@H](CCC3=C)CC[C@@H]1O2,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3CCO[C@H]3C[C@H]3O[C@H](CCC3=C)CC[C@@H]1O2,0.4091542480611178,1,4,"(1, 4)"
|
||||
D01580,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,0.3077223994485213,[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][#Branch2][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C],COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,501.51400000000024,98.78000000000002,5.5408000000000035,37,O=C(Nc1ccccc1)C1(C(=O)Nc2ccc(Oc3ccnc4ccccc34)cc2)CC1,O=C(Nc1ccccc1)C1(C(=O)Nc2ccc(Oc3ccnc4ccccc34)cc2)CC1,0.3077223994485213,0,4,"(0, 4)"
|
||||
D01584,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,0.442907235449374,[C][C][#C][C][N][C][Branch1][N][N][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C],CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,472.5530000000002,116.86000000000001,1.1474199999999997,35,O=c1[nH]c2nc(N3CCCCC3)[nH]c2c(=O)n1Cc1ncc2ccccc2n1,O=c1[nH]c2nc(N3CCCCC3)[nH]c2c(=O)n1Cc1ncc2ccccc2n1,0.442907235449374,1,3,"(1, 3)"
|
||||
D01589,[H][C@@]1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CSSC[C@]2([H])NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N3)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1,0.065579029243893,[H][C@@][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][S][S][C][C@][Branch1][C][H][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@H1][Branch2][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][P][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][Ring2][Ring2][#Branch1][N][C][Ring2][=Branch1][Ring1][=O][C][=Branch1][C][=O][N][C@@][Branch1][C][H][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Ring2][Branch2][#Branch1],C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2,1526.7670000000007,573.9099999999999,-5.93920000000003,101,O=C1CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CCSSC[C@H](NC(=O)[C@H](CSSC[C@@H](C(=O)NCCc4ccccc4)NC(=O)CN1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC3=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N2,O=C1CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CCSSC[C@H](NC(=O)[C@H](CSSC[C@@H](C(=O)NCCc4ccccc4)NC(=O)CN1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC3=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N2,0.065579029243893,0,4,"(0, 4)"
|
||||
D01594,CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F,0.5492417106050057,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=S][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C][C][=C][Ring2][Ring1][O][F],CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F,464.44400000000013,76.44,3.992480000000003,32,O=C1CN(c2ccccc2)C(=S)N1c1ccccc1,O=C1CN(c2ccccc2)C(=S)N1c1ccccc1,0.5492417106050057,2,3,"(2, 3)"
|
||||
D01597,[H][C@@]12CCC3=C(O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H],0.7362676475612525,[H][C@@][C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@@][Ring1][=N][Branch1][C][H][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@][Ring2][Ring1][#Branch1][Ring1][#Branch1][H],C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,302.41400000000004,54.37,3.973100000000003,22,O=C1C=C2CC[C@H]3[C@@H]4CCC(=O)C4CC[C@@H]3C2CC1,O=C1C=C2CC[C@H]3[C@@H]4CCC(=O)C4CC[C@@H]3C2CC1,0.7362676475612525,3,1,"(3, 1)"
|
||||
D01603,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,0.3312388051900211,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring2][Ring1][C][Ring2][Ring1][O][=C][Ring2][Ring1][P],CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,615.4029999999999,107.13,3.940120000000002,37,O=c1cc2c(c(Nc3ccccc3)[nH]1)c(=O)n(C1CC1)c(=O)n2-c1ccccc1,O=c1cc2c(c(Nc3ccccc3)[nH]1)c(=O)n(C1CC1)c(=O)n2-c1ccccc1,0.3312388051900211,1,4,"(1, 4)"
|
||||
D01608,[H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2,0.7824608276704148,[H][C@][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C@H1][Branch1][C][C][C][C][O][Ring2][Ring1][=C],C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,419.3840000000002,100.86999999999999,1.3528,30,O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1CCCO[C@H]1C2,O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1CCCO[C@H]1C2,0.7824608276704148,4,3,"(4, 3)"
|
||||
D01621,O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1,0.1264528846691746,[O][=C][Branch2][#Branch1][Ring2][O][C@H1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Ring2][Ring2][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1,810.7320000000001,235.14,3.723600000000003,60,O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1,O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1,0.1264528846691746,0,4,"(0, 4)"
|
||||
D01625,[H]C1(C(C)C)OC(=O)[C@]([H])(C(C)C)N(C)C(=O)C([H])(C(C)C)OC(=O)[C@]([H])(C(C)C)N(C)C(=O)C([H])(C(C)C)OC(=O)[C@]([H])(C(C)C)N(C)C1=O,0.3167297688067985,[H][C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][Ring2][Ring2][P][=O],CC(C)C1OC(=O)[C@H](C(C)C)N(C)C(=O)C(C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)C(C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O,639.8310000000001,139.83,3.1524000000000045,45,O=C1COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CN1,O=C1COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CN1,0.3167297688067985,0,4,"(0, 4)"
|
||||
D01635,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,0.1590157337199259,[C][O][C][=C][C][=C][Branch2][=Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2][O],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,608.5490000000002,238.19999999999996,-1.0897,43,O=c1cc(-c2ccccc2)oc2cc(O[C@H]3CCC[C@@H](CO[C@H]4CCCCO4)O3)ccc12,O=c1cc(-c2ccccc2)oc2cc(O[C@H]3CCC[C@@H](CO[C@H]4CCCCO4)O3)ccc12,0.1590157337199259,0,4,"(0, 4)"
|
||||
D01642,[H][C@@]12C[C@H](NC(=O)OCC)CC[C@@]1([H])[C@H](/C=C/c1ccc(-c3cccc(F)c3)cn1)[C@]1([H])[C@@H](C)OC(=O)[C@]1([H])C2,0.5476460146101547,[H][C@@][C][C@H1][Branch1][=Branch2][N][C][=Branch1][C][=O][O][C][C][C][C][C@@][Ring1][N][Branch1][C][H][C@H1][Branch2][Ring1][Branch2][/C][=C][/C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring1][=N][C@][Branch1][C][H][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][H][C][Ring2][Ring2][#Branch1],CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1,492.5910000000001,77.52,5.6295000000000055,36,O=C1OC[C@H]2[C@@H](/C=C/c3ccc(-c4ccccc4)cn3)[C@@H]3CCCC[C@H]3C[C@@H]12,O=C1OC[C@H]2[C@@H](/C=C/c3ccc(-c4ccccc4)cn3)[C@@H]3CCCC[C@H]3C[C@@H]12,0.5476460146101547,2,4,"(2, 4)"
|
||||
D01646,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,0.5530897750136828,[C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,404.55100000000016,71.03000000000002,3.4323000000000023,29,c1cc2c(cc1CCCN1CCCC1)OCCO2,c1cc2c(cc1CCCN1CCCC1)OCCO2,0.5530897750136828,2,3,"(2, 3)"
|
||||
D01650,[H][C@]12CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C#N)C[C@]1([H])OCCN2,0.8004830461259081,[H][C@][C][N][Branch2][Ring2][=Branch1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][C][C][#N][C][C@][Ring2][Ring1][=Branch2][Branch1][C][H][O][C][C][N][Ring2][Ring1][=C],N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,398.3940000000002,107.59,1.2223799999999996,29,O=c1ccn(C2CC2)c2cc(N3C[C@@H]4NCCO[C@H]4C3)ccc12,O=c1ccn(C2CC2)c2cc(N3C[C@@H]4NCCO[C@H]4C3)ccc12,0.8004830461259081,4,3,"(4, 3)"
|
||||
D01653,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1,0.0493062149363051,[C][N][C][Branch1][C][N][=C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][=N+1][Ring1][=N][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][/C][=Branch1][#C][=N][\O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=N][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch1][S][C][Ring2][Ring1][=C],Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1,666.703,302.2099999999999,-3.903299999999997,45,N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccc[nH]3)CS[C@H]12)c1ncsn1,N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccc[nH]3)CS[C@H]12)c1ncsn1,0.0493062149363051,0,4,"(0, 4)"
|
||||
D01656,Cc1cnc(C(=O)O)c[n+]1[O-],0.4454944230878123,[C][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N+1][Ring1][=Branch2][O-1],Cc1cnc(C(=O)O)c[n+]1[O-],154.12499999999997,77.13,-0.2783799999999999,11,c1c[nH+]ccn1,c1c[nH+]ccn1,0.4454944230878123,1,0,"(1, 0)"
|
||||
D01659,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,0.5954486838383566,[N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O],NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,265.247,130.23999999999998,-1.5252999999999983,17,O=C1N[C@@H]2CCCN1C2,O=C1N[C@@H]2CCCN1C2,0.5954486838383566,2,1,"(2, 1)"
|
||||
D01663,CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1,0.1055720166030378,[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Branch1][Ring1],CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1,776.0420000000001,138.02,6.000700000000006,54,O=C(NCc1cscn1)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1,O=C(NCc1cscn1)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1,0.1055720166030378,0,4,"(0, 4)"
|
||||
D01667,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2,0.8832265983704791,[C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][Branch1],CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2,245.32199999999995,38.33,2.2512,18,c1cc2c(c(C3CC3)c1)CCO2,c1cc2c(c(C3CC3)c1)CCO2,0.8832265983704791,4,1,"(4, 1)"
|
||||
D01671,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,0.4796796282412841,[C][N][C][C][C][N][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C@@H1][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][S][C][=Ring2][Ring1][S][C][Ring2][Ring2][Ring2],CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,548.0690000000001,136.63,1.2896000000000014,37,O=C(Nc1ccccn1)C(=O)N[C@H]1CCCC[C@H]1NC(=O)c1nc2c(s1)CNCC2,O=C(Nc1ccccn1)C(=O)N[C@H]1CCCC[C@H]1NC(=O)c1nc2c(s1)CNCC2,0.4796796282412841,1,4,"(1, 4)"
|
||||
D01674,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,0.3499792624442517,[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][Ring1][#Branch1][=C][Branch2][Ring2][C][\N][C][=C][C][=C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,539.6360000000004,94.21999999999997,3.6159000000000026,40,O=C(CN1CCNCC1)Nc1ccc(N/C(=C2\C(=O)Nc3ccccc32)c2ccccc2)cc1,O=C(CN1CCNCC1)Nc1ccc(N/C(=C2\C(=O)Nc3ccccc32)c2ccccc2)cc1,0.3499792624442517,1,4,"(1, 4)"
|
||||
D01678,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,0.5333149482831275,[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][C][N][Branch1][C][C][C][C@H1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][N][C][C][Ring2][Ring1][=C],COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,468.59400000000034,60.47000000000001,3.3100000000000023,34,O=C1Cc2ccccc2CCN1CCCNC[C@H]1Cc2ccccc21,O=C1Cc2ccccc2CCN1CCCNC[C@H]1Cc2ccccc21,0.5333149482831275,2,3,"(2, 3)"
|
||||
D01689,COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,0.0330570811840175,[C][O][C][=C][C][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][Ring1][=N][C][=Branch1][C][=O][O][O][C][O][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C].[C][O][C][=C][C][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][Ring1][=N][C][=Branch1][C][=O][O][O][C][O][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C].[C][O][C][=C][C][Branch2][Ring2][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][O][C][=Branch1][C][=O][C][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C].[C][O][C][=C][C][Branch2][Ring2][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][O][C][=Branch1][C][=O][C][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,1693.6699999999996,433.1800000000002,8.677000000000007,122,O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4.O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4.c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1.c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1,O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4.O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4.c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1.c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1,0.0330570811840175,0,4,"(0, 4)"
|
||||
D01693,C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O,0.0182219213162207,[C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][C][S][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][Ring2][Branch2][Branch2][=O],C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O,1637.9090000000008,613.2299999999998,-4.913600000000021,115,O=C1CCSSCCNC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CN1,O=C1CCSSCCNC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CN1,0.0182219213162207,0,4,"(0, 4)"
|
||||
D01702,CC1OC(C)OC(C)O1,0.4934280399431338,[C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O][Ring1][Branch2],CC1OC(C)OC(C)O1,132.159,27.69,1.0877999999999999,9,C1OCOCO1,C1OCOCO1,0.4934280399431338,2,0,"(2, 0)"
|
||||
D01723,[H][C@]1(C)CN(c2ccc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)cn2)C[C@@]([H])(C)O1,0.4933869710607965,[H][C@][Branch1][C][C][C][N][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][Ring1][P][C][C][=N][Ring2][Ring1][O][C][C@@][Branch1][C][H][Branch1][C][C][O][Ring2][Ring2][Ring2],Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,485.5060000000001,63.69000000000001,5.821520000000005,35,O=C(Nc1ccc(N2CCOCC2)nc1)c1cccc(-c2ccccc2)c1,O=C(Nc1ccc(N2CCOCC2)nc1)c1cccc(-c2ccccc2)c1,0.4933869710607965,1,4,"(1, 4)"
|
||||
D01742,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,0.4363022246167922,[C][O][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][Ring1][O][=C][Ring1][#C][C][=C][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C],COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,493.58500000000026,110.25999999999999,4.023600000000002,35,O=c1ccn(-c2cccc(-c3ccc4ccccc4c3)c2)c(=O)[nH]1,O=c1ccn(-c2cccc(-c3ccc4ccccc4c3)c2)c(=O)[nH]1,0.4363022246167922,1,4,"(1, 4)"
|
||||
D01746,[H][C@@]12C=C[C@H](O)[C@]3([H])Oc4c(OCCN5CCOCC5)ccc5c4[C@]13CCN(C)[C@]2([H])C5,0.7697378368445594,[H][C@@][C][=C][C@H1][Branch1][C][O][C@][Branch1][C][H][O][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1][C][C][N][Branch1][C][C][C@][Ring2][Ring1][=N][Branch1][C][H][C][Ring1][#Branch2],CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,398.50300000000004,54.400000000000006,1.2034999999999998,29,C1=C[C@H]2[C@H]3Cc4ccc(OCCN5CCOCC5)c5c4[C@@]2(CCN3)[C@H](C1)O5,C1=C[C@H]2[C@H]3Cc4ccc(OCCN5CCOCC5)c5c4[C@@]2(CCN3)[C@H](C1)O5,0.7697378368445594,4,3,"(4, 3)"
|
||||
D01754,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,0.7918165012526931,[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S],CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,331.8680000000001,12.47,4.880900000000004,22,C1=Cc2ccccc2Sc2ccccc21,C1=Cc2ccccc2Sc2ccccc21,0.7918165012526931,4,2,"(4, 2)"
|
||||
D01759,COc1nc(C)nc(Cl)c1NC1=NCCN1,0.750440465982924,[C][O][C][=N][C][Branch1][C][C][=N][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=N][C][C][N][Ring1][Branch1],COc1nc(C)nc(Cl)c1NC1=NCCN1,241.68200000000002,71.43,0.8181199999999997,16,c1ncc(NC2=NCCN2)cn1,c1ncc(NC2=NCCN2)cn1,0.750440465982924,3,1,"(3, 1)"
|
||||
D01766,COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O,0.2105416251041141,[C][O][C][=C][C][=C][Branch2][Branch1][#Branch1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O][C][=C][Ring2][Ring2][Branch1][C][=Branch1][C][=O][O],COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O,569.6620000000003,164.63,4.159040000000003,42,O=C(CCc1ccccc1)N(Cc1ccccc1)Cc1nc(-c2ccccc2)c[nH]1,O=C(CCc1ccccc1)N(Cc1ccccc1)Cc1nc(-c2ccccc2)c[nH]1,0.2105416251041141,0,4,"(0, 4)"
|
||||
D01775,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.515989630431026,[C][C@@H1][Branch2][Ring1][S][O][C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Branch1][#Branch2][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][N][Ring1][P][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C],C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,500.483,50.36,5.729500000000005,35,O=C1CC[C@]2(CC[C@@](COCc3ccccc3)(c3ccccc3)NC2)N1,O=C1CC[C@]2(CC[C@@](COCc3ccccc3)(c3ccccc3)NC2)N1,0.515989630431026,2,4,"(2, 4)"
|
||||
D01782,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I,0.1950231444126228,[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][I][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][P][I][=C][Branch1][C][I][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring2][Ring2][=Branch1][I],CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I,1268.8829999999996,194.24,3.4453000000000014,43,O=C(CNC(=O)c1ccccc1)Nc1ccccc1,O=C(CNC(=O)c1ccccc1)Nc1ccccc1,0.1950231444126228,0,4,"(0, 4)"
|
||||
D01790,[H][C@@]1(C(=O)O)N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C,0.5988163606060163,[H][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C@@][Ring1][Branch1][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=C][Branch1][C][C][C],CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,233.24499999999998,91.75,-0.794999999999999,15,O=C1C[C@@H]2N1CCS2(=O)=O,O=C1C[C@@H]2N1CCS2(=O)=O,0.5988163606060163,2,0,"(2, 0)"
|
||||
D01801,CCCCOc1ccc(OCCCN2CCOCC2)cc1,0.6550248398751946,[C][C][C][C][O][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S],CCCCOc1ccc(OCCCN2CCOCC2)cc1,293.4069999999999,30.930000000000003,2.9666000000000015,21,c1ccc(OCCCN2CCOCC2)cc1,c1ccc(OCCCN2CCOCC2)cc1,0.6550248398751946,3,1,"(3, 1)"
|
||||
D01815,CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21,0.0592772175033074,[C][C][Branch1][C][C][C][=Branch2][Ring2][=C][=C][C][=C][C][=C][C][=C][C][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Branch1][Ring2],CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21,752.999,117.82000000000001,8.712900000000005,53,C(=CC=CC1=[NH+]c2ccc3ccccc3c2C1)C=CC=C1Cc2c(ccc3ccccc23)N1,C(=CC=CC1=[NH+]c2ccc3ccccc3c2C1)C=CC=C1Cc2c(ccc3ccccc23)N1,0.0592772175033074,0,4,"(0, 4)"
|
||||
D01859,CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I,0.035292589575472,[C][N][Branch2][=Branch1][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Ring2][Ring1][N][I][C][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Ring2][Ring1][N][I],CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I,1626.2390000000007,399.78000000000003,-3.894299999999989,67,O=C(CC(=O)Nc1ccccc1)Nc1ccccc1,O=C(CC(=O)Nc1ccccc1)Nc1ccccc1,0.035292589575472,0,4,"(0, 4)"
|
||||
D01911,O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1,0.7031268362505879,[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][O][=C][Ring1][#C],O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1,274.30100000000004,83.05000000000001,2.4766000000000004,19,c1ccc(-c2nc3ccccc3[nH]2)cc1,c1ccc(-c2nc3ccccc3[nH]2)cc1,0.7031268362505879,3,1,"(3, 1)"
|
||||
D01934,[H]/C(C1=NCCCN1C)=C(/[H])c1cccs1,0.7256113121247147,[H][/C][Branch1][#Branch2][C][=N][C][C][C][N][Ring1][=Branch1][C][=C][Branch1][C][/H][C][=C][C][=C][S][Ring1][Branch1],CN1CCCN=C1/C=C/c1cccs1,206.31400000000002,15.6,2.4953000000000003,14,C(=C/c1cccs1)\C1=NCCCN1,C(=C/c1cccs1)\C1=NCCCN1,0.7256113121247147,3,0,"(3, 0)"
|
||||
D01956,CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1,0.1123314233695556,[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=C][C][=C][Branch2][Ring2][P][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][N][O][C][C][Branch1][Ring1][C][C][C][C][C][C][C][=C][Ring1][#C][O][=N][Ring2][Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring2][Branch1],CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1,627.8260000000004,106.82000000000001,9.482799999999997,46,c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,0.1123314233695556,0,4,"(0, 4)"
|
||||
D01972,C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C,0.3031274018312888,[C][=C][C][C][C@H1][C@@H1][Branch2][Branch1][=Branch1][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][C][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][=C][O][C][Branch1][C][C][=O][C][Ring2][Ring1][S][Branch1][C][C][C],C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C,522.6380000000003,95.97000000000003,5.239200000000006,38,C=C1CC[C@@H]2C[C@@H]2C=CC(=O)C2CC[C@H](OC(=O)c3ccccc3)[C@@H]2C1,C=C1CC[C@@H]2C[C@@H]2C=CC(=O)C2CC[C@H](OC(=O)c3ccccc3)[C@@H]2C1,0.3031274018312888,0,4,"(0, 4)"
|
||||
D01991,[O-][n+]1ccccc1SSc1cccc[n+]1[O-],0.4742528318025517,[O-1][N+1][=C][C][=C][C][=C][Ring1][=Branch1][S][S][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1],[O-][n+]1ccccc1SSc1cccc[n+]1[O-],252.32000000000002,53.879999999999995,1.7527999999999997,16,c1ccc(SSc2cccc[nH+]2)[nH+]c1,c1ccc(SSc2cccc[nH+]2)[nH+]c1,0.4742528318025517,1,1,"(1, 1)"
|
||||
D02003,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,0.5820901201895605,[C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring2][Ring1][#C][=O],CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,482.62800000000027,72.36,4.773280000000004,36,O=C1c2ccc(N3CCC(N4CCOCC4)CC3)cc2Cc2[nH]c3ccccc3c21,O=C1c2ccc(N3CCC(N4CCOCC4)CC3)cc2Cc2[nH]c3ccccc3c21,0.5820901201895605,2,4,"(2, 4)"
|
||||
D02011,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,0.6447720583090042,[O][=C][Branch1][C][O][C][S][C][=N][N][=C][Branch1][C][Br][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,404.28900000000016,68.00999999999999,4.2371000000000025,24,c1ccc2c(-n3cnnc3)ccc(C3CC3)c2c1,c1ccc2c(-n3cnnc3)ccc(C3CC3)c2c1,0.6447720583090042,3,3,"(3, 3)"
|
||||
D02017,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1,0.0764080971409355,[C][C][Branch1][C][C][C][C][C][Branch2][=Branch1][P][C][N][C][C][N][Branch2][=Branch1][Ring2][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C][Branch1][#C][O][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring2][#Branch1][C][C][Ring2][Ring2][=N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Branch1][N],CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1,868.457,172.03,8.659900000000006,61,O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)cc1)c1ccc(N2CCN(CC3=C(c4ccccc4)CCCC3)CC2)cc1Oc1cnc2[nH]ccc2c1,O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)cc1)c1ccc(N2CCN(CC3=C(c4ccccc4)CCCC3)CC2)cc1Oc1cnc2[nH]ccc2c1,0.0764080971409355,0,4,"(0, 4)"
|
||||
D02026,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,0.4351888678293373,[C][C][O][C][C][N][C][Branch2][Ring2][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][C][C][=C][C][=C][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N],CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,463.62200000000024,67.59,4.857100000000004,34,c1ccc(CCN2CCC(c3nc4ccccc4[nH]3)CC2)cc1,c1ccc(CCN2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0.4351888678293373,1,3,"(1, 3)"
|
||||
D02033,COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1,0.1001060928101877,[C][O][C][C@H1][C][C@@H1][Branch2][#Branch1][Ring2][C][=N][C][=C][Branch2][=Branch1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][N][=C][Branch2][Ring1][=C][C@@H1][C][C][C@H1][Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][NH1][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][Ring2][Ring2][Ring1][NH1][Ring2][Ring2][O][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Branch1][=C],COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1,883.019,193.1,7.7315000000000085,65,O=C(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CCCN6)[nH]c54)cc2-3)[nH]1,O=C(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CCCN6)[nH]c54)cc2-3)[nH]1,0.1001060928101877,0,4,"(0, 4)"
|
||||
D02036,[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])C(=O)C2,0.7655240247039157,[H][C@@][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Branch1][C][H][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C@@][Branch1][C][H][Branch2][Ring1][Ring2][C][C][C@][Ring1][#Branch1][Branch1][C][H][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][Branch1][Branch1][C][H][C][=Branch1][C][=O][C][Ring2][Ring1][P],C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,402.53100000000023,88.50999999999999,4.073300000000003,29,O=C1CCC2[C@@H](C1)CC(=O)[C@H]1[C@@H]3CCCC3C(=O)C[C@H]21,O=C1CCC2[C@@H](C1)CC(=O)[C@H]1[C@@H]3CCCC3C(=O)C[C@H]21,0.7655240247039157,4,3,"(4, 3)"
|
||||
D02039,Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1,0.1658936220616076,[C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=N+1][Branch1][C][O-1][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=N][O][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][=N][Ring1][S],Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1,413.1730000000002,149.46000000000004,3.2800400000000014,27,c1ccc(-c2nc(-c3ccc[nH+]c3)no2)cc1,c1ccc(-c2nc(-c3ccc[nH+]c3)no2)cc1,0.1658936220616076,0,3,"(0, 3)"
|
||||
D02045,CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)C[N@](Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32,0.188119807733545,[C][C][C@][C][=C][C][N][C][C][C@@][Branch2][#Branch1][S][C][=C][C][Branch2][Branch1][C][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][N@][Branch2][Ring1][C][C][C][=C][Ring2][Ring1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring2][C][N][Branch1][C][C][C@H1][Ring2][Ring2][=Branch1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch1][Ring2][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][Branch1][Ring2][Branch1][=Branch2],CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)C[N@](Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32,816.943,133.87,5.078700000000006,59,C1=CC2CC[C@@H]3Nc4ccc(C5C[C@@H]6CCC[N@](Cc7c5[nH]c5ccccc75)C6)cc4[C@@]34CCN(C1)[C@@H]24,C1=CC2CC[C@@H]3Nc4ccc(C5C[C@@H]6CCC[N@](Cc7c5[nH]c5ccccc75)C6)cc4[C@@]34CCN(C1)[C@@H]24,0.188119807733545,0,4,"(0, 4)"
|
||||
D02049,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0.6424098340620328,[O][=C][Branch2][Ring1][=N][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,370.79200000000003,99.26,2.6071999999999997,26,O=C(NCCc1cc(=O)[nH]c2ccccc12)c1ccccc1,O=C(NCCc1cc(=O)[nH]c2ccccc12)c1ccccc1,0.6424098340620328,3,2,"(3, 2)"
|
||||
D02055,O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O,0.6778051064598919,[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O],O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O,393.4400000000002,124.09,1.2595999999999992,28,O=C1CC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1,O=C1CC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1,0.6778051064598919,3,3,"(3, 3)"
|
||||
D02060,[H][C@@]1(OC(=O)c2c[nH]c3ccccc23)C[C@]2([H])CC[C@]([H])(C1)N2C,0.8623995997288068,[H][C@@][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@][Branch1][C][H][C][C][C@][Branch1][C][H][Branch1][Branch1][C][Ring2][Ring1][Branch1][N][Ring1][Branch2][C],CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2,284.3590000000001,45.33,2.9499000000000013,21,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1c[nH]c2ccccc12,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1c[nH]c2ccccc12,0.8623995997288068,4,1,"(4, 1)"
|
||||
D02064,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,0.3623253042445342,[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][C][C][Ring1][=C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][O][C][C@@H1][Branch1][C][O][C][O],CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,520.5040000000002,113.18,3.395300000000002,37,O=C(Nc1ccc2[nH]ccc2c1)C1(c2ccc3c(c2)OCO3)CC1,O=C(Nc1ccc2[nH]ccc2c1)C1(c2ccc3c(c2)OCO3)CC1,0.3623253042445342,1,4,"(1, 4)"
|
||||
D02067,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1,0.831072974287591,[C][N][C][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2],CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1,377.3660000000001,62.300000000000004,3.2757000000000014,27,O=C(Nc1cccc(C(=O)C2CCNCC2)n1)c1ccccc1,O=C(Nc1cccc(C(=O)C2CCNCC2)n1)c1ccccc1,0.831072974287591,4,2,"(4, 2)"
|
||||
D02071,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,0.309941005041945,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][C][C][N][C][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C],CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,469.6690000000001,29.540000000000003,7.217600000000008,35,O=C(CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1,O=C(CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1,0.309941005041945,0,3,"(0, 3)"
|
||||
D02075,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0.1430874087072338,[C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch1][P][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][C][=O][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#C][C],CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,697.7780000000002,201.30999999999997,4.754120000000005,50,O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(ccc4c3C2=O)N1,O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(ccc4c3C2=O)N1,0.1430874087072338,0,4,"(0, 4)"
|
||||
D02078,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1,0.0337498898649966,[C][N][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C@H1][Branch2][#Branch1][S][C][=C][C][=C][C][Branch2][#Branch1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][C][N][Branch1][C][C][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][=N][=C][Ring2][Ring1][Ring1][=C][Ring2][Branch1][=N][C][Ring2][=Branch1][=Branch2],CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1,1145.0699999999995,217.99999999999997,6.156600000000009,74,O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c1)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c1,O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c1)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c1,0.0337498898649966,0,4,"(0, 4)"
|
||||
D02082,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,0.7788736009496425,[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C@@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][Ring1][N][N][=C][Ring2][Ring1][Branch1][Ring1][P],NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,320.396,72.94,2.591400000000001,24,c1ccc2nn(-c3ccc([C@@H]4CCCNC4)cc3)cc2c1,c1ccc2nn(-c3ccc([C@@H]4CCCNC4)cc3)cc2c1,0.7788736009496425,4,2,"(4, 2)"
|
||||
D02085,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,0.3878703691582943,[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][#C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][P][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C],COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,454.8700000000003,107.74000000000001,5.6381200000000025,32,O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)Nc1ccon1,O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)Nc1ccon1,0.3878703691582943,1,3,"(1, 3)"
|
||||
D02090,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,0.5410269555469094,[C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=C][C][Branch2][Ring1][#Branch2][C@][O][C][C@][Branch1][Ring1][C][O][Branch1][Ring2][O][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][N][O][=C][C][=C][Ring2][Ring1][Ring1][Cl][C][=C][Ring2][Ring1][O],CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,436.88800000000003,108.61000000000001,1.3564999999999994,30,c1ccc(Cc2cccc([C@]34CCCC(CO3)O4)c2)cc1,c1ccc(Cc2cccc([C@]34CCCC(CO3)O4)c2)cc1,0.5410269555469094,2,3,"(2, 3)"
|
||||
D02094,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,0.2374898570302952,[C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][Branch2][C][S][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring2][=Branch1],CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,623.6420000000004,132.61,3.7505000000000024,44,O=c1c2cc(-c3ccccc3)sc2n(Cc2ccccc2)c(=O)n1-c1cccnn1,O=c1c2cc(-c3ccccc3)sc2n(Cc2ccccc2)c(=O)n1-c1cccnn1,0.2374898570302952,0,4,"(0, 4)"
|
||||
D02098,CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,0.5376107076331194,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=S][N][Branch2][Ring1][#Branch1][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][N][F],CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,477.4430000000002,89.33000000000001,3.5315800000000026,33,O=C1N(c2cccnc2)C(=S)N(c2ccccc2)C12CCC2,O=C1N(c2cccnc2)C(=S)N(c2ccccc2)C12CCC2,0.5376107076331194,2,3,"(2, 3)"
|
||||
D02101,Cc1ccc(-c2ccc(C)cn2)nc1,0.6806543931034141,[C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][N][=C][Ring1][=N],Cc1ccc(-c2ccc(C)cn2)nc1,184.242,25.78,2.760440000000001,14,c1ccc(-c2ccccn2)nc1,c1ccc(-c2ccccn2)nc1,0.6806543931034141,3,0,"(3, 0)"
|
||||
D02105,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,0.5684562681095354,[N][C][=N][C][Branch2][Ring2][O][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][#Branch2][N][C][C][Branch1][C][O][C][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=N][Ring2][Ring1][Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][N][F],Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,440.76500000000016,121.68,1.9177000000000002,30,O=c1ccn(-c2ccccn2)c2cc(N3CCC3)ccc12,O=c1ccn(-c2ccccn2)c2cc(N3CCC3)ccc12,0.5684562681095354,2,3,"(2, 3)"
|
||||
D02108,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,0.4654453209405146,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][N][C][C][C][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,469.9480000000004,79.38000000000001,5.1551000000000045,33,O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc(Nc3ccccc3)c2c1,O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc(Nc3ccccc3)c2c1,0.4654453209405146,1,3,"(1, 3)"
|
||||
D02112,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,0.2942436042587456,[C][N][C][C][N][Branch2][Branch1][N][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][C][=C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][Ring1][#C][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring2][C][C][C][Ring2][Ring2][Branch2],CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,560.6490000000001,85.52,5.026900000000005,41,O=C(Nc1n[nH]c2ccc(Cc3ccccc3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC1,O=C(Nc1n[nH]c2ccc(Cc3ccccc3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC1,0.2942436042587456,0,4,"(0, 4)"
|
||||
D02116,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,0.3806883073588551,[C][C][N][C][C][N][Branch2][Branch1][Branch2][C][C][=C][C][=C][Branch2][Ring2][O][N][C][=N][C][=C][Branch1][C][F][C][Branch2][Ring1][O][C][=C][C][Branch1][C][F][=C][N][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][=C][Ring1][=C][=N][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][N][C][C][Ring2][Ring2][Ring1],CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,506.6050000000003,75.0,4.936920000000004,37,c1cc(-c2ccc3nc[nH]c3c2)nc(Nc2ccc(CN3CCNCC3)cn2)n1,c1cc(-c2ccc3nc[nH]c3c2)nc(Nc2ccc(CN3CCNCC3)cn2)n1,0.3806883073588551,1,4,"(1, 4)"
|
||||
D02119,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,0.7528280893178394,[C][C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][S][C][=Ring1][S][C][=C][C][=N][C][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N],Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,441.4790000000001,101.21,3.835020000000002,30,O=C(Nc1ncc(-c2ccncc2)s1)N1CCCC1,O=C(Nc1ncc(-c2ccncc2)s1)N1CCCC1,0.7528280893178394,4,3,"(4, 3)"
|
||||
D02124,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,0.3795675372770539,[C][O][C][=C][C][=C][C][Branch2][Branch1][#Branch2][N][C][C][N][Branch2][Ring2][=C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][#C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][C][Ring2][Ring1][P][=C][Ring2][Ring2][#Branch1],COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,572.559,77.84,5.707400000000006,41,c1ccc(N2CCN(C3=Nc4ccccc4CN3c3ccccc3)CC2)cc1,c1ccc(N2CCN(C3=Nc4ccccc4CN3c3ccccc3)CC2)cc1,0.3795675372770539,1,4,"(1, 4)"
|
||||
D02129,[H][C@]12SC(C)(C)[C@H](C(=O)OCOC(=O)[C@@H]3N4C(=O)C[C@@]4([H])S(=O)(=O)C3(C)C)N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1,0.2338138910147345,[H][C@][S][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C][C@@][Ring1][Branch1][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][O][Branch1][C][C][C][N][Ring2][Ring1][O][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,594.6680000000002,182.48,-0.5885999999999969,40,O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)[C@H]3CS(=O)(=O)[C@@H]4CC(=O)N34)CS[C@H]12,O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)[C@H]3CS(=O)(=O)[C@@H]4CC(=O)N34)CS[C@H]12,0.2338138910147345,0,4,"(0, 4)"
|
||||
D02132,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,0.4131561812525344,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][=Branch1][N][Branch1][=Branch2][C][C][N][C][Branch1][C][C][C][C][=C][C][=C][N][=C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][C][Ring1][N][=C][Ring1][S][=C][Ring2][Ring1][#C],COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,446.5550000000001,77.33,4.183600000000003,33,c1ccc(Nc2ccc3ncc(-c4cn[nH]c4)nc3c2)cc1,c1ccc(Nc2ccc3ncc(-c4cn[nH]c4)nc3c2)cc1,0.4131561812525344,1,3,"(1, 3)"
|
||||
D02138,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,0.4771433854195005,[N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][=N],NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,428.9240000000002,120.16,2.1489000000000003,30,O=C(NCc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC1,O=C(NCc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC1,0.4771433854195005,1,3,"(1, 3)"
|
||||
D02142,CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,0.579466172433434,[C][S][C][=N][C][=C][C][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Branch1][C][Cl][C][=C][Ring1][S][NH1][Ring2][Ring1][Ring1],CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,359.665,37.91,6.037300000000001,21,c1ccc(Oc2ccc3[nH]cnc3c2)cc1,c1ccc(Oc2ccc3[nH]cnc3c2)cc1,0.579466172433434,2,2,"(2, 2)"
|
||||
D02145,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,0.3521921877728202,[C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][C][C][Branch1][C][C][=O][=N][Ring2][Ring1][C],COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,584.105,85.86,5.090000000000003,40,c1ccc(Nc2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)cc1,c1ccc(Nc2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)cc1,0.3521921877728202,1,4,"(1, 4)"
|
||||
D02149,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,0.6914051268589833,[C][N][C][Branch2][Ring2][Branch2][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][P][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=O][=N][NH1][C][Ring2][Ring1][O][=O],Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,425.7540000000001,105.69999999999999,2.654580000000001,29,O=c1[nH]nc(Cn2cccc(Oc3ccccc3)c2=O)[nH]1,O=c1[nH]nc(Cn2cccc(Oc3ccccc3)c2=O)[nH]1,0.6914051268589833,3,3,"(3, 3)"
|
||||
D02152,[H][C@@]12Cc3c(F)cc(NC(=O)CN4CCCC4)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2,0.2161043359903892,[H][C@@][C][C][=C][Branch1][C][F][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][P][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=C][Branch1][C][O][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@][Ring1][#C][Branch1][C][H][C][Ring2][Ring2][=Branch2],CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12,558.5630000000002,193.73,0.29400000000000115,40,O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)C1=CC3C(=O)C=CC[C@@H]3C[C@@H]1C2,O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)C1=CC3C(=O)C=CC[C@@H]3C[C@@H]1C2,0.2161043359903892,0,4,"(0, 4)"
|
||||
D02156,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,0.3854531660971693,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=N][N][Branch1][C][C][C][C][=C][Ring1][O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][=C],COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,451.91400000000016,107.41000000000001,4.135170000000002,32,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1ccccc1,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1ccccc1,0.3854531660971693,1,3,"(1, 3)"
|
||||
D02159,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,0.489371901978273,[C][C][O][C@H1][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][S][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][N],CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,444.4710000000002,64.99000000000001,5.053420000000005,30,c1ccc(OCCCSc2ccccc2)cc1,c1ccc(OCCCSc2ccccc2)cc1,0.489371901978273,1,3,"(1, 3)"
|
||||
D02165,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,0.3740380384480267,[N][C@@H1][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][S][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][C][C@H1][Ring2][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F],N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,534.5670000000003,119.12999999999998,4.490000000000004,39,O=C(O[C@@H]1CC[C@@H](c2ccccc2)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,O=C(O[C@@H]1CC[C@@H](c2ccccc2)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,0.3740380384480267,1,4,"(1, 4)"
|
||||
D02170,[H]OC(=O)[C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]4([H])[C@@]3(C)CC[C@@]3([H])C(C)(C)[C@@]([H])(O[H])CC[C@]43C)[C@@]1([H])[C@]([H])(C(=C)C)CC2,0.4360977414316996,[H][O][C][=Branch1][C][=O][C@@][C][C][C@][Branch1][C][C][C@][Branch1][C][H][Branch2][Ring2][O][C][C][C@@][Branch1][C][H][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C@@][Branch1][C][H][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][C][H][Branch1][Ring1][O][H][C][C][C@][Ring2][Ring1][C][Ring1][N][C][C@@][Ring2][Ring1][=N][Branch1][C][H][C@][Branch1][C][H][Branch1][=Branch1][C][=Branch1][C][=C][C][C][C][Ring2][Ring2][Branch1],C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,456.7110000000003,57.53,7.089500000000009,33,C1CC[C@@H]2CCC3C4CCC5CCC[C@@H]5[C@H]4CC[C@@H]3C2C1,C1CC[C@@H]2CCC3C4CCC5CCC[C@@H]5[C@H]4CC[C@@H]3C2C1,0.4360977414316996,1,3,"(1, 3)"
|
||||
D02174,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,0.3463330582394302,[C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C],Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,524.6910000000001,108.48000000000002,4.823620000000004,37,c1ccc(Nc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1,c1ccc(Nc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1,0.3463330582394302,1,4,"(1, 4)"
|
||||
D02178,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0.5205776680639962,[C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][N][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,467.6540000000002,64.09,3.2401000000000018,34,O=C(CNCC(=O)NCCc1ccccc1)NCCc1ccccc1,O=C(CNCC(=O)NCCc1ccccc1)NCCc1ccccc1,0.5205776680639962,2,3,"(2, 3)"
|
||||
D02181,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1,0.2554754512604677,[C][C][C][C][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch1][C][O][C][C][=C][Ring2][Ring1][O],CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1,592.7620000000001,114.10000000000001,6.539440000000007,42,O=C1N(Cc2ccc(-c3ccccc3S(=O)(=O)Nc3ccon3)cc2)C=NC12CCCC2,O=C1N(Cc2ccc(-c3ccccc3S(=O)(=O)Nc3ccon3)cc2)C=NC12CCCC2,0.2554754512604677,0,4,"(0, 4)"
|
||||
D02184,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,0.0160068027113415,[C][C@@H1][Branch1][C][O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][S][S][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][O][N][C][Ring2][#Branch1][=N][=O],C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,1394.5949999999998,494.22,-3.4035000000000175,97,O=C1CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2)CSSCCN1,O=C1CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2)CSSCCN1,0.0160068027113415,0,4,"(0, 4)"
|
||||
D02189,[H][C@@]12c3c(cc(C)c(OC)c3O)C[C@@H]([C@H](O)N3[C@H]4COC(=O)[C@]5(CS[C@H](c6c(OC(C)=O)c(C)c7c(c64)OCO7)[C@]31[H])NCCc1c5[nH]c3ccc(OC)cc13)N2C,0.1728029394039162,[H][C@@][C][=C][Branch1][#C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][C@@H1][Branch2][#Branch1][Ring1][C@H1][Branch1][C][O][N][C@H1][C][O][C][=Branch1][C][=O][C@][Branch2][Ring2][N][C][S][C@H1][Branch2][Ring1][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=C][C][=Branch1][#Branch1][=C][Ring1][O][Ring2][Ring1][Ring2][O][C][O][Ring1][=Branch1][C@][Ring2][Ring1][=Branch2][Ring2][Ring2][Branch2][H][N][C][C][C][=C][Ring2][Ring1][=Branch2][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2][N][Ring2][Branch1][Branch2][C],COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4,784.8880000000001,164.28,4.188940000000003,56,O=C1OC[C@H]2c3c(ccc4c3OCO4)[C@@H](SC[C@]13NCCc1c3[nH]c3ccccc13)[C@H]1[C@@H]3N[C@@H](Cc4ccccc43)CN12,O=C1OC[C@H]2c3c(ccc4c3OCO4)[C@@H](SC[C@]13NCCc1c3[nH]c3ccccc13)[C@H]1[C@@H]3N[C@@H](Cc4ccccc43)CN12,0.1728029394039162,0,4,"(0, 4)"
|
||||
D02198,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,0.4542991925826295,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=C][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring1][#C][O][C][C][O][=C][C][=C][Ring2][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1],CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,459.58600000000035,70.0,5.987600000000008,34,c1ccc(-c2cccc(-c3ccc(N4CCCC4)cc3)c2)cc1,c1ccc(-c2cccc(-c3ccc(N4CCCC4)cc3)c2)cc1,0.4542991925826295,1,3,"(1, 3)"
|
||||
D02204,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,0.2569479791185302,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][=N][O][Ring2][Ring2][Ring2],CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,560.6800000000004,106.16000000000001,5.856500000000005,40,O=C(Nc1ccc(-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc23)cc1)Nc1ccon1,O=C(Nc1ccc(-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc23)cc1)Nc1ccon1,0.2569479791185302,0,4,"(0, 4)"
|
||||
D02208,CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O,0.6379909002470271,[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][S][O][C][=C][Branch1][C][Cl][C][=C][Branch1][P][N][N][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][NH1][C][Ring1][=Branch2][=O][C][=C][Ring1][P][Cl][=N][NH1][C][Ring2][Ring1][=Branch2][=O],CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O,435.2270000000001,146.51999999999998,2.0982800000000004,29,O=c1ccc(Oc2ccc(-n3ncc(=O)[nH]c3=O)cc2)n[nH]1,O=c1ccc(Oc2ccc(-n3ncc(=O)[nH]c3=O)cc2)n[nH]1,0.6379909002470271,3,3,"(3, 3)"
|
||||
D02211,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,0.58922341156434,[C][C][Branch1][C][O][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][=N][Ring1][=C][=N][NH1][Ring2][Ring1][=Branch2],CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,398.85400000000004,119.62,2.6700799999999996,28,O=C(NCCn1ccc(-c2ccccc2)n1)c1cc[nH]n1,O=C(NCCn1ccc(-c2ccccc2)n1)c1cc[nH]n1,0.58922341156434,2,3,"(2, 3)"
|
||||
D02219,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,0.336518429726495,[O][C@@][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N][C][=N][Ring2][Ring1][C],O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,527.4000000000002,85.95,4.6342000000000025,37,c1ccc(-c2ccc(CC(Cn3cnnn3)c3ccccc3)nc2)cc1,c1ccc(-c2ccc(CC(Cn3cnnn3)c3ccccc3)nc2)cc1,0.336518429726495,1,4,"(1, 4)"
|
||||
D02223,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.[H][C@]12O[C@H](OC)[C@H](C)[C@]3([H])CC[C@@H](C)[C@]4([H])CC[C@](C)(OO[C@]143)O2,0.0197502939403501,[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[H][C@][O][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][C@][Branch1][C][H][C][C][C@@H1][Branch1][C][C][C@][Branch1][C][H][C][C][C@][Branch1][C][C][Branch1][O][O][O][C@][Ring2][Ring1][=Branch1][Ring1][=Branch2][Ring1][#C][O][Ring2][Ring1][#Branch1],CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,3472.0849999999896,186.96999999999994,57.75099999999955,231,C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C1C[C@@H]2CCC3OO[C@@]24[C@@H](C1)CCO[C@@H]4O3,C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C1C[C@@H]2CCC3OO[C@@]24[C@@H](C1)CCO[C@@H]4O3,0.0197502939403501,0,4,"(0, 4)"
|
||||
D02237,CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0749883231019758,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2].[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2].[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2].[C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C].[C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C].[C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C].[O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,1115.2489999999998,403.1,1.5471000000000057,79,O=c1[nH]cnc2c1ncn2[C@H]1CCCO1.c1ccccc1.c1ccccc1.c1ccccc1,O=c1[nH]cnc2c1ncn2[C@H]1CCCO1.c1ccccc1.c1ccccc1.c1ccccc1,0.0749883231019758,0,4,"(0, 4)"
|
||||
D02243,[H][C@]12CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]([H])(CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@]([H])([C@@H](C)O)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2,0.0255502858643926,[H][C@][C][S][S][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][H][Branch2][Branch1][Branch2][C][S][S][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][Ring2][#Branch1][Ring2][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][=Branch2][Ring1],CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)O,1681.9149999999997,718.13,-8.148299999999987,113,O=C1CCSSC[C@@H]2NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSSCCNC(=O)CNC(=O)CNC2=O)NC(=O)CNC(=O)CN1,O=C1CCSSC[C@@H]2NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSSCCNC(=O)CNC(=O)CNC2=O)NC(=O)CNC(=O)CN1,0.0255502858643926,0,4,"(0, 4)"
|
||||
D02250,CCN(CC)CCc1nc(-c2ccccc2)no1,0.784241753231449,[C][C][N][Branch1][Ring1][C][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],CCN(CC)CCc1nc(-c2ccccc2)no1,245.32600000000002,42.160000000000004,2.6209000000000007,18,c1ccc(-c2ncon2)cc1,c1ccc(-c2ncon2)cc1,0.784241753231449,4,1,"(4, 1)"
|
||||
D02256,Cn1cc(S(C)=O)c(=O)c2ccc(F)cc21,0.754531986185172,[C][N][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#C],Cn1cc(S(C)=O)c(=O)c2ccc(F)cc21,239.271,39.07,1.4150000000000003,16,O=c1cc[nH]c2ccccc12,O=c1cc[nH]c2ccccc12,0.754531986185172,4,1,"(4, 1)"
|
||||
D02269,CC(=O)OC1CN2CCC1CC2,0.5395192406329529,[C][C][=Branch1][C][=O][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],CC(=O)OC1CN2CCC1CC2,169.224,29.54,0.6436999999999999,12,C1CN2CCC1CC2,C1CN2CCC1CC2,0.5395192406329529,2,0,"(2, 0)"
|
||||
D02280,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,0.80038859366372,[C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][=C],Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,275.35100000000006,94.30000000000001,0.36232000000000025,17,O=S1(=O)CCCc2ccccc21,O=S1(=O)CCCc2ccccc21,0.80038859366372,4,1,"(4, 1)"
|
||||
D02294,[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CNC(=O)OCc1ccccc1)CN2C,0.7144914102401916,[H][C@@][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C@@][Ring1][=N][Branch1][C][H][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][=C][C],CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,403.5260000000002,46.50000000000001,4.064700000000003,30,O=C(NC[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2C1)OCc1ccccc1,O=C(NC[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2C1)OCc1ccccc1,0.7144914102401916,3,3,"(3, 3)"
|
||||
D02304,[H][C@]12SCC(C[n+]3cccc4c3CCC4)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)/C(=N\OC)c1csc(N)n1,0.2055036455078856,[H][C@][S][C][C][Branch1][#C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Ring2][=N][\O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1,514.5890000000003,153.92000000000002,-1.0438999999999956,35,N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1cscn1,N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1cscn1,0.2055036455078856,0,4,"(0, 4)"
|
||||
D02309,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,0.5692267993614909,[C][=C][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O],C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,302.41400000000004,43.370000000000005,4.002000000000003,22,O=C1C=CC(OC(=O)C2CC2)C1,O=C1C=CC(OC(=O)C2CC2)C1,0.5692267993614909,2,1,"(2, 1)"
|
||||
D02314,O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1,0.4877419192108613,[O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1,339.3920000000002,103.29,-0.23669999999999924,24,O=C(NCCNCCCOc1ccccc1)N1CCOCC1,O=C(NCCNCCCOc1ccccc1)N1CCOCC1,0.4877419192108613,1,2,"(1, 2)"
|
||||
D02328,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,0.4552702646600812,[C][C][Branch1][C][C][Branch1][C][O][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][=N][Ring2][Ring1][O],CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,473.3810000000001,108.74,4.292600000000002,33,c1ccc(-c2ncnc(Nc3ccncc3)n2)nc1,c1ccc(-c2ncnc(Nc3ccncc3)n2)nc1,0.4552702646600812,1,3,"(1, 3)"
|
||||
D02337,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C,0.0095763697516093,[C][C][C@H1][Branch1][C][C][C@H1][Branch3][Ring1][#Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch2][=Branch1][#Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch2][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C,4113.640999999982,1646.1799999999992,-11.62786000000023,291,O=C(CCc1cnc[nH]1)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCCc1c[nH]c2ccccc12,O=C(CCc1cnc[nH]1)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCCc1c[nH]c2ccccc12,0.0095763697516093,0,4,"(0, 4)"
|
||||
D02340,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](OC(=O)CCC3CCCC3)CC[C@@]21[H],0.5017591238230261,[H][C@@][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][H][C][C][C@][Branch1][C][C][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#C][Ring1][S][H],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,412.6140000000003,43.370000000000005,6.400500000000007,30,O=C1C=C2CC[C@@H]3[C@H](CCC4[C@@H](OC(=O)CCC5CCCC5)CC[C@H]43)C2CC1,O=C1C=C2CC[C@@H]3[C@H](CCC4[C@@H](OC(=O)CCC5CCCC5)CC[C@H]43)C2CC1,0.5017591238230261,2,3,"(2, 3)"
|
||||
D02347,[H][C@@]12CC[C@]([H])(OC(=O)CCC3CCCC3)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H],0.6227170001015171,[H][C@@][C][C][C@][Branch1][C][H][Branch1][#C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C@@][Ring1][S][Branch1][C][C][C][C][C@][Branch1][C][H][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@@][Ring2][Ring1][#C][Ring1][N][H],C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,396.57100000000025,46.53,6.130500000000006,29,O=C(CCC1CCCC1)O[C@H]1CC[C@@H]2C1CC[C@@H]1c3ccccc3CC[C@H]12,O=C(CCC1CCCC1)O[C@H]1CC[C@@H]2C1CC[C@@H]1c3ccccc3CC[C@H]12,0.6227170001015171,2,3,"(2, 3)"
|
||||
D02373,O=C(c1ccccc1)C(O)c1ccccc1,0.79388793096564,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(c1ccccc1)C(O)c1ccccc1,212.248,37.3,2.602900000000001,16,O=C(Cc1ccccc1)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,0.79388793096564,4,0,"(4, 0)"
|
||||
D02381,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,0.5095927314649248,[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][Ring1][S],Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,290.271,110.38000000000001,1.5460999999999998,21,c1ccc([C@@H]2CCc3ccccc3O2)cc1,c1ccc([C@@H]2CCc3ccccc3O2)cc1,0.5095927314649248,2,1,"(2, 1)"
|
||||
D02400,S=C(SSC(=S)N1CCCCC1)N1CCCCC1,0.4894947091614142,[S][=C][Branch1][#C][S][S][C][=Branch1][C][=S][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],S=C(SSC(=S)N1CCCCC1)N1CCCCC1,320.5740000000002,6.48,3.9094000000000033,18,S=C(SSC(=S)N1CCCCC1)N1CCCCC1,S=C(SSC(=S)N1CCCCC1)N1CCCCC1,0.4894947091614142,1,2,"(1, 2)"
|
||||
D02419,Cn1sc(Cl)cc1=O,0.5416689624731025,[C][N][S][C][Branch1][C][Cl][=C][C][Ring1][=Branch1][=O],Cn1sc(Cl)cc1=O,149.602,22.0,1.1002,8,O=c1ccs[nH]1,O=c1ccs[nH]1,0.5416689624731025,2,0,"(2, 0)"
|
||||
D02423,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0.4490644198756371,[C][=C][C][=C][S][C][Branch1][S][S][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2],c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,332.50000000000006,25.78,5.705400000000002,20,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0.4490644198756371,1,2,"(1, 2)"
|
||||
D02437,NC(=O)c1cccnc1.[H][C@](O)(CO)[C@@]1([H])OC(=O)C(O)=C1O,0.4329702189584642,[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1].[H][C@][Branch1][C][O][Branch1][Ring1][C][O][C@@][Branch1][C][H][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][O],NC(=O)c1cccnc1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,298.251,163.20000000000002,-1.2268999999999992,21,O=C1C=CCO1.c1ccncc1,O=C1C=CCO1.c1ccncc1,0.4329702189584642,1,1,"(1, 1)"
|
||||
D02473,[H][C@@]1(C(=O)N(c2cncc(F)c2)[C@]([H])(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)CCC(=O)N1c1cc(C#N)ccn1,0.4429869547987632,[H][C@@][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@][Branch1][C][H][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2],N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,582.9700000000001,119.28999999999999,4.324580000000004,41,O=C(NC1CCC1)[C@H](c1ccccc1)N(C(=O)[C@@H]1CCC(=O)N1c1ccccn1)c1cccnc1,O=C(NC1CCC1)[C@H](c1ccccc1)N(C(=O)[C@@H]1CCC(=O)N1c1ccccn1)c1cccnc1,0.4429869547987632,1,4,"(1, 4)"
|
||||
D02484,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,0.490966984035403,[C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C],CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,328.151,59.75,3.2653000000000016,21,O=C(Oc1ccccc1)c1ccco1,O=C(Oc1ccccc1)c1ccco1,0.490966984035403,1,2,"(1, 2)"
|
||||
D02500,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1,0.6700804338306232,[O][=C][Branch2][Ring2][#Branch1][N][C][C][=N][N][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1],O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1,428.44300000000015,86.00000000000001,2.9475000000000016,31,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3ccccc3)nc12)N1CCCC1,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3ccccc3)nc12)N1CCCC1,0.6700804338306232,3,3,"(3, 3)"
|
||||
D02509,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,0.421987426726963,[O][=C][Branch1][C][O][C][C@H1][C][C][C][=C][Ring1][Branch1][NH1][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1],O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,457.49200000000025,62.31999999999999,6.927800000000006,33,c1cc(C2CCCC2)ccc1COc1ccc2[nH]c3c(c2c1)CCC3,c1cc(C2CCCC2)ccc1COc1ccc2[nH]c3c(c2c1)CCC3,0.421987426726963,1,3,"(1, 3)"
|
||||
D02514,[H][C@]12SCC(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1,0.0511176621671106,[H][C@][S][C][C][Branch2][Ring2][Ring1][C][N+1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][C][C][C][Ring2][Ring1][Ring1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring2][Ring1][=N][C][=Branch1][C][=O][C@H1][Ring2][Ring1][S][N][C][=Branch1][C][=O][/C][=Branch1][#C][=N][\O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O,752.2279999999998,256.9,-0.18169999999999598,50,N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[N+]3(CCNC(=O)c4ccccc4)CCCC3)CS[C@H]12)c1cscn1,N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[N+]3(CCNC(=O)c4ccccc4)CCCC3)CS[C@H]12)c1cscn1,0.0511176621671106,0,4,"(0, 4)"
|
||||
D02517,CCCCCCCCCCCCCCCC(=O)NCC(O)COP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2ccc(N)nc2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1N,0.0096257262911143,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][Ring1][=C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][Ring1][=C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][Ring1][=C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][=N][N][C][=C][C][Branch1][C][N][=N][C][Ring1][#Branch1][=O][C][C][Ring1][=N][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N],CCCCCCCCCCCCCCCC(=O)NCC(O)COP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2ccc(N)nc2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1N,4610.271999999987,1622.780000000001,8.620159999999972,295,O=c1ccn(C2CC(N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cccnc4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3CCC(n4cnc5cncnc54)O3)CO2)c(=O)[nH]1,O=c1ccn(C2CC(N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cccnc4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3CCC(n4cnc5cncnc54)O3)CO2)c(=O)[nH]1,0.0096257262911143,0,4,"(0, 4)"
|
||||
D02522,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,0.6951676749276839,[C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=O],CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,337.379,77.24000000000001,3.6231000000000027,25,c1ccc(OCc2cccnc2-c2ccn[nH]2)cc1,c1ccc(OCc2cccnc2-c2ccn[nH]2)cc1,0.6951676749276839,3,2,"(3, 2)"
|
||||
D02525,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,0.5013077252659314,[C][O][C][=C][C][=C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][=C][Ring2][Ring1][=C],COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,450.9300000000001,88.93,4.265420000000003,32,O=C(c1ccccc1-n1nccn1)N1CCCC1c1nc2ccccc2[nH]1,O=C(c1ccccc1-n1nccn1)N1CCCC1c1nc2ccccc2[nH]1,0.5013077252659314,2,3,"(2, 3)"
|
||||
D02529,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,0.7334449348650799,[C][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][=N][C][=C][N][=C][C][=N][C][NH1][C][=C][C][=Ring1][Branch1][N][Ring1][N][Ring1][=Branch2],CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,380.374,78.32,2.9079000000000006,27,c1cc2c(ncc3ncc([C@@H]4CCNC4)n32)[nH]1,c1cc2c(ncc3ncc([C@@H]4CCNC4)n32)[nH]1,0.7334449348650799,3,2,"(3, 2)"
|
||||
D02532,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO,0.7462733211519809,[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][=C][C][C@][Ring1][S][Branch1][C][C][C@@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO,356.4620000000001,74.6,2.752900000000001,26,O=C1C=CC2C(=C1)CC[C@@H]1C2=CCC2CCC[C@H]21,O=C1C=CC2C(=C1)CC[C@@H]1C2=CCC2CCC[C@H]21,0.7462733211519809,3,2,"(3, 2)"
|
||||
D02535,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,0.3942447654838286,[C][N][C][=C][Branch2][Branch1][N][C][C][=C][C][Branch2][Ring2][#Branch2][N][C][C][N][Branch2][Ring1][=C][C][=N][C][=C][Branch2][Ring1][Ring1][C@@][Branch1][C][C][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1][=N][C][=N][N][Ring2][Ring1][N][C][=Ring2][Ring1][#C][C][=N][Ring2][Ring2][Ring2],Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,498.57000000000016,106.28999999999999,2.6077000000000004,37,c1ccc(Cc2cnc(N3CCN(c4ncnn5cc(-c6cn[nH]c6)cc45)CC3)nc2)cc1,c1ccc(Cc2cnc(N3CCN(c4ncnn5cc(-c6cn[nH]c6)cc45)CC3)nc2)cc1,0.3942447654838286,1,4,"(1, 4)"
|
||||
D02538,Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,0.5532138256622311,[C][C][=C][N][N][=C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][#C][N][C][C][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2][C][=C][C][Ring1][=C][=N][Ring2][Ring1][Ring1][C][=C][Branch1][C][C][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][=N],Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,401.47400000000016,79.83,1.9632399999999994,30,O=c1cc(-c2ccc3nccn3n2)nc2ccc(N3CCNC4(CC4)C3)cn12,O=c1cc(-c2ccc3nccn3n2)nc2ccc(N3CCNC4(CC4)C3)cn12,0.5532138256622311,2,3,"(2, 3)"
|
||||
D02542,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21,0.016439683931909,[C][C][Branch1][C][C][C][Branch2][=Branch2][N][/C][=C][/C][=C][Branch2][Branch1][#C][O][C][=C][C][=C][Branch2][Branch1][C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=C][N][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring1][N][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][Ring2][Ring2][C][/C][=Branch2][Ring2][=N][=C][/C][=C][/N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C][C][Ring2][=Branch1][C][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][#Branch1][#Branch2],CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21,1326.521,411.7699999999999,6.877400000000009,91,O=C(NCCc1ccc(OC2=C(/C=C/C3=[NH+]c4ccccc4C3)CCC/C2=C\C=C2/Cc3ccccc3N2)cc1)c1ccc(NCc2cnc3nc[nH]c(=O)c3n2)cc1,O=C(NCCc1ccc(OC2=C(/C=C/C3=[NH+]c4ccccc4C3)CCC/C2=C\C=C2/Cc3ccccc3N2)cc1)c1ccc(NCc2cnc3nc[nH]c(=O)c3n2)cc1,0.016439683931909,0,4,"(0, 4)"
|
||||
D02546,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F,0.8788754903467065,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][=C][Ring1][S][C@H1][Branch1][C][O][C@H1][Branch1][C][F][C@@H1][Ring1][#Branch1][F],CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F,383.34700000000004,87.39,3.2888800000000016,26,c1ccc(Oc2cccc3c2CCC3)cc1,c1ccc(Oc2cccc3c2CCC3)cc1,0.8788754903467065,4,2,"(4, 2)"
|
||||
D02552,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])C(=O)Cn3cc(C#N)cn3)[C@@]1([H])CC[C@@](C)(O)C2,0.8051439160863872,[H][C@][C][C][C@][Branch1][C][H][C@][Branch1][C][H][Branch2][Ring2][Branch1][C][C][C@@][Branch1][C][C][C@@][Ring1][=Branch2][Branch1][C][H][C][C][C@][Ring1][#Branch1][Branch1][C][H][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][#Branch1][C@@][Ring2][Ring1][N][Branch1][C][H][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring2][Ring2][Ring1],C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1,409.57400000000024,78.91,4.3436800000000035,30,O=C(Cn1cccn1)[C@H]1CC[C@@H]2C1CC[C@H]1[C@H]2CC[C@@H]2CCCC[C@@H]21,O=C(Cn1cccn1)[C@H]1CC[C@@H]2C1CC[C@H]1[C@H]2CC[C@@H]2CCCC[C@@H]21,0.8051439160863872,4,3,"(4, 3)"
|
||||
D02565,CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ncccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)(C)C)C1CCCCC1)C(=O)O)C(=O)O,0.0148881676333781,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring1][=Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch2][S][O][N][C][=Branch1][C][=O][C@@H1][Branch2][#C][#Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch2][P][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Branch1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ncccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)(C)C)C1CCCCC1)C(=O)O)C(=O)O,3562.228999999989,1074.38,3.9318700000001217,251,O=C1CCCCCNC(=O)C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ncccc23)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC2CCCCC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CN1,O=C1CCCCCNC(=O)C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ncccc23)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC2CCCCC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CN1,0.0148881676333781,0,4,"(0, 4)"
|
||||
D02570,COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1,0.3703189502463476,[C][O][C][=C][C][=C][Branch2][Branch1][#Branch2][C][N][C][C][C][Ring1][Ring2][C][N][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][C][Branch1][C][C][O][=C][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][P][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=N][C][=N][Ring2][Ring2][Branch1],COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1,525.6130000000003,112.03999999999999,3.2843800000000023,39,c1cncc(CN2C3CC2CN(c2ccc(-c4cccn5nccc45)cn2)C3)c1,c1cncc(CN2C3CC2CN(c2ccc(-c4cccn5nccc45)cn2)C3)c1,0.3703189502463476,1,4,"(1, 4)"
|
||||
D02578,CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,0.3066783507750039,[C][O][C@][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][O][N][C][=C][Branch1][C][F][C][=N][Ring1][=Branch1][N][=C][Ring1][N][C][C][C@H1][Branch2][Ring1][=Branch2][C][=N][C][Branch1][C][C][=C][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][C][C][Ring2][Ring2][Branch1],CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,533.6120000000002,135.53,4.200140000000003,39,O=C(NCc1ccc(-n2cccn2)nc1)C1CCC(c2nccc(Nc3cc[nH]n3)n2)CC1,O=C(NCc1ccc(-n2cccn2)nc1)C1CCC(c2nccc(Nc3cc[nH]n3)n2)CC1,0.3066783507750039,0,4,"(0, 4)"
|
||||
D02590,COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2,0.5683270046034609,[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][/C][=Branch1][P][=N][\C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][N][Branch1][=Branch2][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][#C],COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2,477.56500000000034,112.87,2.7160599999999997,35,O=c1[nH]/c(=N/c2ccccc2)cc2n1CCc1ccccc1-2,O=c1[nH]/c(=N/c2ccccc2)cc2n1CCc1ccccc1-2,0.5683270046034609,2,3,"(2, 3)"
|
||||
D02594,C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1,0.2800492068731047,[C][=C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring2][#Branch1][N][C][=N][C][=C][C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][=N][Ring2][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1],C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1,554.6550000000002,109.67000000000002,4.104200000000003,41,c1ccc(-c2ccn(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)n2)cc1,c1ccc(-c2ccn(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)n2)cc1,0.2800492068731047,0,4,"(0, 4)"
|
||||
D02597,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,0.6236721234606909,[O][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2],O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,450.56400000000036,82.60999999999999,3.203400000000001,32,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,0.6236721234606909,2,3,"(2, 3)"
|
||||
D02600,O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1,0.0436147695542144,[O][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][#Branch1][Branch2][C][N][Branch2][=Branch1][=N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][Branch2][Branch1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring2][Branch2][O][C][C][=Branch1][C][=O][O][=C][Ring2][Branch1][=C],O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1,947.0050000000002,370.07000000000005,1.5545000000000095,67,c1ccc(CNCCNCc2ccccc2)cc1,c1ccc(CNCCNCc2ccccc2)cc1,0.0436147695542144,0,4,"(0, 4)"
|
||||
D02606,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1,0.3273084397783962,[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N],CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1,498.4260000000003,84.66,3.270100000000002,33,O=C(CCc1ccccc1)NCCc1ccccc1,O=C(CCc1ccccc1)NCCc1ccccc1,0.3273084397783962,1,4,"(1, 4)"
|
||||
D02611,[H][C@@]1(C[C@@H](C#N)NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C[C@]3([H])C(C)(C)[C@]23[H])CCNC1=O,0.5037264667056952,[H][C@@][Branch2][Branch1][S][C][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C@H1][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][Branch1][C][C][C][C][C@][Branch1][C][H][C][Branch1][C][C][Branch1][C][C][C@][Ring2][Ring1][#Branch1][Ring1][=Branch1][H][C][C][N][C][Ring2][Ring2][Ring2][=O],CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,499.5340000000003,131.4,1.0971800000000007,35,O=C1NCC[C@H]1CCNC(=O)[C@H]1NC[C@@H]2C[C@@H]21,O=C1NCC[C@H]1CCNC(=O)[C@H]1NC[C@@H]2C[C@@H]21,0.5037264667056952,2,4,"(2, 4)"
|
||||
D02614,[H][C@]1([C@H](O)CO)OB([C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)O[C@]1([H])[C@H](O)CO,0.1732943391690488,[H][C@][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][B][Branch2][Ring2][Branch2][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][O][C@][Ring2][Ring2][C][Branch1][C][H][C@H1][Branch1][C][O][C][O],CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@H]([C@H](O)CO)[C@@H]([C@H](O)CO)O1,530.3870000000003,183.35999999999999,-1.1335999999999966,38,O=C(N[C@@H](Cc1ccccc1)C(=O)NCB1OCCO1)c1cnccn1,O=C(N[C@@H](Cc1ccccc1)C(=O)NCB1OCCO1)c1cnccn1,0.1732943391690488,0,4,"(0, 4)"
|
||||
D02619,COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F,0.3924465971966893,[C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][NH1][C][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1][O][C][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F],COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F,508.4300000000003,119.85000000000002,3.452200000000002,35,O=c1[nH]c2cscc2c(=O)n1-c1cccc(OCc2ccccc2)c1,O=c1[nH]c2cscc2c(=O)n1-c1cccc(OCc2ccccc2)c1,0.3924465971966893,1,4,"(1, 4)"
|
||||
D02624,COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1,0.447967625662382,[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][Branch1][=N][C@@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=C][Ring1][N][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch1],COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1,479.43400000000014,125.25999999999999,3.432200000000001,34,O=C(NCc1ccc(-c2cc[nH]n2)cc1)c1ccccc1,O=C(NCc1ccc(-c2cc[nH]n2)cc1)c1ccccc1,0.447967625662382,1,4,"(1, 4)"
|
||||
D02630,[H][C@@]12CC(=O)N1[C@@H](C(=O)[O-])[C@](C)(Cn1cc[n+](C)n1)S2(=O)=O,0.4234149806094993,[H][C@@][C][C][=Branch1][C][=O][N][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@][Branch1][C][C][Branch1][N][C][N][C][=C][N+1][Branch1][C][C][=N][Ring1][=Branch1][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],C[n+]1ccn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)n1,314.32300000000004,116.27999999999999,-3.4283999999999963,21,O=C1C[C@@H]2N1CC(Cn1cc[nH+]n1)S2(=O)=O,O=C1C[C@@H]2N1CC(Cn1cc[nH+]n1)S2(=O)=O,0.4234149806094993,1,2,"(1, 2)"
|
||||
D02634,Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1,0.3579882549863993,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=N][/C][=C][C][=C][Branch2][Ring1][Ring2][/N][=N][/C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2],Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1,380.45100000000014,69.67,7.993040000000006,29,c1ccc(/N=N/c2ccc(/N=N/c3cccc4ccccc34)cc2)cc1,c1ccc(/N=N/c2ccc(/N=N/c3cccc4ccccc34)cc2)cc1,0.3579882549863993,1,2,"(1, 2)"
|
||||
D02638,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,0.4250969653633709,[C][N+1][Branch1][C][C][Branch1][C][C][C][C][N+1][Branch1][C][C][C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][Ring1][=C],C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,358.14000000000004,0.0,4.466600000000004,20,c1ccc2c(c1)C[NH2+]C2,c1ccc2c(c1)C[NH2+]C2,0.4250969653633709,1,2,"(1, 2)"
|
||||
|
Reference in New Issue
Block a user