embedding_atlas/data/splits_v2/split_test.csv

id,smiles,QED,selfies,SMILES,MW,TPSA,LogP,HeavyAtoms,Scaffold,GroupKey,qed,QED_bin,MW_bin,Strata
D01011,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.6441091760572238,[C][C][N][C@H1][C][N][Branch1][=Branch1][C][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring2][Ring1][Ring2],CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,383.5170000000001,118.79999999999998,0.08690000000000164,23,O=S1(=O)NCCc2ccsc21,O=S1(=O)NCCc2ccsc21,0.6441091760572238,3,2,"(3, 2)"
D01015,CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,0.7705081180627319,[C][N][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][O][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,388.8150000000001,91.75999999999999,1.5679999999999998,27,O=C(OC1c2nccnc2C(=O)N1c1ccccn1)N1CCNCC1,O=C(OC1c2nccnc2C(=O)N1c1ccccn1)N1CCNCC1,0.7705081180627319,4,3,"(4, 3)"
D01020,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,0.641468123492022,[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][Branch2],CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,309.406,81.95,0.6347999999999998,22,c1ccc2c(c1)CCCC2,c1ccc2c(c1)CCCC2,0.641468123492022,3,2,"(3, 2)"
D01026,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,0.8739705938909597,[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=O],CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,291.391,58.559999999999995,2.3334,21,O=C1CCCc2ccccc21,O=C1CCCc2ccccc21,0.8739705938909597,4,1,"(4, 1)"
D01033,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,0.8678513137549794,[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][P],CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,293.374,78.28999999999999,2.9287600000000014,22,c1ccc(Cn2cncn2)cc1,c1ccc(Cn2cncn2)cc1,0.8678513137549794,4,1,"(4, 1)"
D01036,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)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,0.1148554830122395,[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][Ring1][#C][C][=C][Branch1][#C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][#C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=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][=Branch1][C],CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)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,785.8910000000003,198.37999999999997,6.157840000000009,57,O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(c5c(nc6ccccn65)c4c3C2=O)N1,O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(c5c(nc6ccccn65)c4c3C2=O)N1,0.1148554830122395,0,4,"(0, 4)"
D01043,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,0.8395106422145703,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2],COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,352.4780000000001,41.57,4.364400000000003,26,O=C(Nc1ccccc1CCC1CCCCN1)c1ccccc1,O=C(Nc1ccccc1CCC1CCCCN1)c1ccccc1,0.8395106422145703,4,2,"(4, 2)"
D01046,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,0.8646915663127632,[O][C][Branch1][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,309.45300000000003,23.47,4.188600000000004,23,c1ccc(C(CCCN2CCCCC2)c2ccccc2)cc1,c1ccc(C(CCCN2CCCCC2)c2ccccc2)cc1,0.8646915663127632,4,2,"(4, 2)"
D01055,[H][C@]12C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@]1([H])C/C(=C/CCCC(=O)O)O2,0.4142108544595449,[H][C@][C][C@@H1][Branch1][C][O][C@H1][Branch1][N][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][C][C@@][Ring1][#C][Branch1][C][H][C][/C][=Branch1][#Branch2][=C][/C][C][C][C][=Branch1][C][=O][O][O][Ring2][Ring1][#Branch2],CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O,352.471,86.99000000000001,3.4085000000000023,25,C=C1C[C@@H]2CCC[C@@H]2O1,C=C1C[C@@H]2CCC[C@@H]2O1,0.4142108544595449,1,2,"(1, 2)"
D01064,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.059188514179741,[C][C][=Branch1][C][=O][N][Branch2][Branch1][O][C][C][Branch1][C][O][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I],CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1550.1880000000006,339.09,-1.5868999999999964,62,c1ccc(NCCCNc2ccccc2)cc1,c1ccc(NCCCNc2ccccc2)cc1,0.059188514179741,0,4,"(0, 4)"
D01068,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,0.4657173060978847,[C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S],Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.01700000000034,106.50999999999999,3.3135400000000015,33,O=C(Nc1ccccc1)c1cnc(Nc2cc(N3CCNCC3)ncn2)s1,O=C(Nc1ccccc1)c1cnc(Nc2cc(N3CCNCC3)ncn2)s1,0.4657173060978847,1,4,"(1, 4)"
D01073,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,0.621637774251134,[N][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,407.31800000000015,77.04,2.0164999999999997,28,O=C(CCCc1ccccc1)N1CCn2cnnc2C1,O=C(CCCc1ccccc1)N1CCn2cnnc2C1,0.621637774251134,2,3,"(2, 3)"
D01079,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,0.6263032743124629,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C][C],CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,398.48200000000014,77.23,3.3349400000000013,29,O=C1Nc2ccccc2/C1=C/c1ccc[nH]1,O=C1Nc2ccccc2/C1=C/c1ccc[nH]1,0.6263032743124629,2,3,"(2, 3)"
D01083,[H]N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@]([H])(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@]([H])(C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@]([H])(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@]([H])(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)NC(=O)[C@]([H])([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@]([H])([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O,0.0084459241737635,[H][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@H1][C][S][S][C][C@@H1][Branch3][Ring1][O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@][Branch1][C][H][Branch3][Ring1][=Branch2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=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][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][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][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][C][=C][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][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][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][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@][Branch1][C][H][Branch2][O][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@][Branch1][C][H][Branch2][Branch2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@][Branch1][C][H][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][N][=O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][Ring3][Ring1][C][S][=O],CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O,3949.454999999985,1690.639999999999,-23.82513000000039,277,O=C1CCSSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCc2ccccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN1,O=C1CCSSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCc2ccccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN1,0.0084459241737635,0,4,"(0, 4)"
D01095,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(=O)NCN4CCCC4)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)cccc1[C@@]2(C)O,0.3025327115135254,[H][C@][C][C@@][Branch1][C][H][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][=C][C][=Branch1][C][=O][N][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@@][Ring2][Ring1][Branch1][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring2][Ring2][Branch1][Branch1][C][C][O],CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,527.5740000000002,170.86999999999998,0.46980000000000227,38,O=C(NCN1CCCC1)C1=CC[C@@H]2C[C@@H]3Cc4ccccc4C(=O)C3=CC2C1=O,O=C(NCN1CCCC1)C1=CC[C@@H]2C[C@@H]3Cc4ccccc4C(=O)C3=CC2C1=O,0.3025327115135254,0,4,"(0, 4)"
D01099,COC1=CC(=O)OC(/C=C/C2=CCCC=C2)C1,0.7016619692770393,[C][O][C][=C][C][=Branch1][C][=O][O][C][Branch1][O][/C][=C][/C][=C][C][C][C][=C][Ring1][=Branch1][C][Ring1][#C],COC1=CC(=O)OC(/C=C/C2=CCCC=C2)C1,232.27899999999997,35.53,2.6648000000000005,17,O=C1C=CCC(/C=C/C2=CCCC=C2)O1,O=C1C=CCC(/C=C/C2=CCCC=C2)O1,0.7016619692770393,3,0,"(3, 0)"
D01105,[H][C@]12SCC(CSc3nnnn3C)=C(C(=O)O)N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1,0.1445382404294038,[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][Branch1][C][H][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,645.6800000000003,220.25999999999996,-1.1119999999999965,44,O=C1NCCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@H]23)c2ccccc2)C1=O,O=C1NCCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@H]23)c2ccccc2)C1=O,0.1445382404294038,0,4,"(0, 4)"
D01109,[H][C@]12SCC(C)=C(C(=O)O)N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1,0.4985490439835023,[H][C@][S][C][C][Branch1][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@H1][Branch1][C][N][C][=C][C][C][=C][C][Ring1][=Branch1],CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,349.4120000000001,112.73,0.34860000000000113,24,O=C(CC1=CCC=CC1)N[C@@H]1C(=O)N2C=CCS[C@H]12,O=C(CC1=CCC=CC1)N[C@@H]1C(=O)N2C=CCS[C@H]12,0.4985490439835023,2,2,"(2, 2)"
D01114,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,0.6199399201095022,[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][C][C][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][Ring1][=C][=O],CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,417.5060000000003,99.18,1.5955,30,O=C1[C@@H](NCCCc2ccccc2)CCCN2CCCCN12,O=C1[C@@H](NCCCc2ccccc2)CCCN2CCCCN12,0.6199399201095022,2,3,"(2, 3)"
D01125,CC[C@@H](NC(C)C)[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12,0.6786748472348153,[C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][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],CC[C@@H](NC(C)C)[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12,290.363,85.35,2.0436999999999994,21,O=c1ccc2ccccc2[nH]1,O=c1ccc2ccccc2[nH]1,0.6786748472348153,3,1,"(3, 1)"
D01131,[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C,0.7288385619310166,[H][C@@][C][C][C@][Branch1][C][O][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O][C@@][Ring1][=N][Branch1][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][H][C@@][Ring2][Ring1][Ring2][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][=N][C],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,402.48700000000025,97.74000000000001,2.560600000000001,29,O=C1C=C2CC[C@H]3[C@@H]4CCCC4CC(=O)[C@@H]3C2CC1,O=C1C=C2CC[C@H]3[C@@H]4CCCC4CC(=O)[C@@H]3C2CC1,0.7288385619310166,3,3,"(3, 3)"
D01137,[H][C@]12C[C@@]1([H])[C@]1([H])[C@](C)(CC[C@@]3([H])[C@@]1([H])[C@@]1([H])C[C@@]1([H])C1=CC(=O)CC[C@@]13C)[C@]21CCC(=O)O1,0.6002668837960434,[H][C@][C][C@@][Ring1][Ring1][Branch1][C][H][C@][Branch1][C][H][C@][Branch1][C][C][Branch2][Ring2][=Branch1][C][C][C@@][Branch1][C][H][C@@][Ring1][=Branch2][Branch1][C][H][C@@][Branch1][C][H][C][C@@][Ring1][Ring2][Branch1][C][H][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][S][C][C@][Ring2][Ring1][N][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,366.50100000000015,43.370000000000005,4.305900000000004,27,O=C1C=C2C(CC1)[C@H]1CCC3[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]1[C@H]1C[C@@H]21,O=C1C=C2C(CC1)[C@H]1CCC3[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]1[C@H]1C[C@@H]21,0.6002668837960434,2,2,"(2, 2)"
D01146,[H][C@@]12C[C@@]3([H])O[C@@H](C4CCCCC4)O[C@@]3(C(=O)COC(=O)C(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C,0.5046539264256359,[H][C@@][C][C@@][Branch1][C][H][O][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][C@@][Ring1][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@@][Ring2][Ring1][Branch2][Branch1][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][H][C@@][Ring2][Ring1][#C][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][=N][C],CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,540.6970000000002,99.13000000000001,4.703900000000005,39,O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C3O[C@H](C4CCCCC4)O[C@@H]3C[C@H]21,O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C3O[C@H](C4CCCCC4)O[C@@H]3C[C@H]21,0.5046539264256359,2,4,"(2, 4)"
D01151,O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12,0.1855322730316254,[O][=C][Branch2][Ring1][P][O][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][=C][Ring1][#Branch2],O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12,588.5520000000004,57.7,6.9950000000000045,42,O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2ccccc12,O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2ccccc12,0.1855322730316254,0,4,"(0, 4)"
D01162,Nc1ccc(/N=N/c2ccccc2)c(N)n1,0.7511676712570862,[N][C][=C][C][=C][Branch1][O][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][#C],Nc1ccc(/N=N/c2ccccc2)c(N)n1,213.24400000000003,89.64999999999999,2.6613999999999995,16,c1ccc(/N=N/c2cccnc2)cc1,c1ccc(/N=N/c2cccnc2)cc1,0.7511676712570862,4,0,"(4, 0)"
D01170,CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl,0.8291279321976416,[C][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl,318.82899999999995,32.67,3.777700000000003,21,O=C1CN=C(c2ccccc2)c2ccsc2N1,O=C1CN=C(c2ccccc2)c2ccsc2N1,0.8291279321976416,4,2,"(4, 2)"
D01183,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,0.8415175711014196,[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][C][C][Ring1][Ring1],O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,324.8110000000001,32.67,3.934000000000003,23,O=C1CN=C(c2ccccc2)c2ccccc2N1CC1CC1,O=C1CN=C(c2ccccc2)c2ccccc2N1CC1CC1,0.8415175711014196,4,2,"(4, 2)"
D01190,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,0.3245927294750396,[C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][/C][=Branch1][P][=C][\C][C][C][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O],CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,358.46000000000004,129.72,1.4326000000000003,24,C1CC1,C1CC1,0.3245927294750396,1,2,"(1, 2)"
D01194,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,0.199874123748593,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][N][C][Ring1][=Branch1][=O],Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,628.8139999999999,120.0,4.328140000000003,46,O=C(COc1ccccc1)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)CN1CCCNC1=O)Cc1ccccc1,O=C(COc1ccccc1)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)CN1CCCNC1=O)Cc1ccccc1,0.199874123748593,0,4,"(0, 4)"
D01199,[H][C@@]12CC(=O)N1[C@@H](C(=O)O)[C@](C)(Cn1ccnn1)S2(=O)=O,0.6721670015102428,[H][C@@][C][C][=Branch1][C][=O][N][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Branch1][C][C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][S][Ring2][Ring1][C][=Branch1][C][=O][=O],C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,300.296,122.45999999999998,-1.523199999999998,20,O=C1C[C@@H]2N1CC(Cn1ccnn1)S2(=O)=O,O=C1C[C@@H]2N1CC(Cn1ccnn1)S2(=O)=O,0.6721670015102428,3,1,"(3, 1)"
D01207,CCN(CCCc1ccccc1)CCCc1ccccc1,0.6503589923023259,[C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(CCCc1ccccc1)CCCc1ccccc1,281.443,3.24,4.5739000000000045,21,c1ccc(CCCNCCCc2ccccc2)cc1,c1ccc(CCCNCCCc2ccccc2)cc1,0.6503589923023259,3,1,"(3, 1)"
D01217,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,0.7044044148957774,[C][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][#Branch1],Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,358.8500000000001,59.92,4.175920000000004,24,c1ccc(-c2cccnc2-c2cccnc2)cc1,c1ccc(-c2cccnc2-c2cccnc2)cc1,0.7044044148957774,3,2,"(3, 2)"
D01224,[H][C@@]12CC[C@@](C)(C(=O)C1)C2(C)C,0.520631018455888,[H][C@@][C][C][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C],CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,152.237,17.07,2.401700000000001,11,O=C1C[C@H]2CCC1C2,O=C1C[C@H]2CCC1C2,0.520631018455888,2,0,"(2, 0)"
D01240,[H][C@@]12[C@H](O)C[C@@]3([H])/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@]3(C)[C@@]1(C)CC[C@@]1([H])[C@H](C)[C@H](O)CC[C@]21C,0.2472216940131739,[H][C@@][C@H1][Branch1][C][O][C][C@@][Branch1][C][H][/C][=Branch1][P][=C][Branch1][=Branch2][\C][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@@][Ring2][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Branch1][C][H][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Ring2][Ring2][=Branch1][Ring1][=Branch2][C],CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,516.7190000000004,104.06000000000002,5.6661000000000055,37,C=C1CCC2C3CC[C@H]4CCCCC4[C@@H]3CC[C@@H]12,C=C1CCC2C3CC[C@H]4CCCCC4[C@@H]3CC[C@@H]12,0.2472216940131739,0,4,"(0, 4)"
D01254,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,0.4423747823631191,[O][=C][Branch1][C][O][C][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2],O=C(O)c1nc(=O)[nH]c(=O)[nH]1,157.085,115.90999999999997,-1.8436000000000003,11,O=c1nc[nH]c(=O)[nH]1,O=c1nc[nH]c(=O)[nH]1,0.4423747823631191,1,0,"(1, 0)"
D01272,[H]/C(=C(/[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3=CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@]([H])(C)C(C)C,0.4931084974081086,[H][/C][=Branch2][Branch1][#Branch2][=C][Branch1][C][/H][C@@][Branch1][C][H][Branch1][C][C][C@@][Branch1][C][H][C][C][C@@][Branch1][C][H][C][=C][C][=C][C][C@@][Branch1][C][H][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@@][Ring1][=N][Branch1][C][H][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C][C@][Branch1][C][H][Branch1][C][C][C][Branch1][C][C][C],CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,396.6590000000002,20.23,7.330800000000009,29,C1=C2CCCCC2[C@H]2CCC3CCC[C@H]3C2=C1,C1=C2CCCCC2[C@H]2CCC3CCC[C@H]3C2=C1,0.4931084974081086,1,3,"(1, 3)"
D01285,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.3184070333040473,[O][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O],O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,178.14000000000001,107.22000000000001,-3.0132000000000008,12,O=C1CCCCO1,O=C1CCCCO1,0.3184070333040473,0,0,"(0, 0)"
D01291,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])c3ccc(OC4CCCC4)cc3CC[C@@]21[H],0.7283713862390044,[H][C@@][C][C][C@@][Branch1][C][O][Branch1][Ring1][C][#C][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@][Branch1][C][H][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][C][C@@][Ring2][Ring1][N][Ring1][P][H],C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,364.52900000000017,29.46,5.228400000000006,27,c1cc2c(cc1OC1CCCC1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21,c1cc2c(cc1OC1CCCC1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21,0.7283713862390044,3,2,"(3, 2)"
D01294,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,0.1607061463313033,[O][=C][Branch2][Ring1][S][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I],O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1139.7640000000001,132.79999999999998,6.848200000000003,34,O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1,O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1,0.1607061463313033,0,4,"(0, 4)"
D01302,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0.5263360770159846,[O][=C][Branch1][P][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,298.346,83.12,1.0224999999999989,22,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0.5263360770159846,2,1,"(2, 1)"
D01306,CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1,0.5809007791885076,[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1,329.487,12.03,5.4294000000000056,25,c1ccc(CCNCCC(c2ccccc2)c2ccccc2)cc1,c1ccc(CCNCCC(c2ccccc2)c2ccccc2)cc1,0.5809007791885076,2,2,"(2, 2)"
D01311,Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,0.4737861966401249,[C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,513.6770000000002,63.050000000000004,5.950920000000006,37,O=C(N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](n1cnnc1)C2)c1ccccc1)C1CCCCC1,O=C(N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](n1cnnc1)C2)c1ccccc1)C1CCCCC1,0.4737861966401249,1,4,"(1, 4)"
D01315,N=C(N)N1CCc2ccccc2C1,0.455159187663127,[N][=C][Branch1][C][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],N=C(N)N1CCc2ccccc2C1,175.23499999999999,53.11000000000001,0.9381699999999995,13,c1ccc2c(c1)CCNC2,c1ccc2c(c1)CCNC2,0.455159187663127,1,0,"(1, 0)"
D01319,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,0.8544146112857971,[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][N][Ring1][O][C][C][Ring2][Ring1][Ring1],COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,317.4290000000001,38.77,3.238100000000002,23,O=C1CCN2CCc3ccccc3C2C1,O=C1CCN2CCc3ccccc3C2C1,0.8544146112857971,4,2,"(4, 2)"
D01323,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,0.9084929504991408,[C][C][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=N][S][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O],Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,316.382,83.21,3.723200000000002,22,c1ccc(-c2nccs2)cc1,c1ccc(-c2nccs2)cc1,0.9084929504991408,4,2,"(4, 2)"
D01327,[H][C@]12c3cc4c(cc3CCN3CCC[C@@]31C=C(OC)[C@@]2([H])OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)OCO4,0.4476247910169288,[H][C@][C][=C][C][=C][Branch2][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][C][N][C][C][C][C@@][Ring1][Branch1][Ring1][=C][C][=C][Branch1][Ring1][O][C][C@@][Ring2][Ring1][Ring1][Branch1][C][H][O][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][O][C][O][C][O][Ring2][Ring2][Branch1],COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,545.6290000000004,123.99000000000002,2.5807,39,C1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1)OCO4,C1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1)OCO4,0.4476247910169288,1,4,"(1, 4)"
D01330,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,0.8205033024916378,[N][#C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][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],N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,303.4060000000001,76.36,1.1742799999999989,22,O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCCC1,O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCCC1,0.8205033024916378,4,1,"(4, 1)"
D01334,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1,0.1308089810523221,[C][C][O][C][=Branch1][C][=O][C][N][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][/C][Branch1][C][N][=N][/O][C][=C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1],CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1,473.5740000000003,146.35,1.099800000000003,34,O=C(NCc1ccccc1)[C@@H]1CCN1C(=O)CC1CCCCC1,O=C(NCc1ccccc1)[C@@H]1CCN1C(=O)CC1CCCCC1,0.1308089810523221,0,3,"(0, 3)"
D01337,[H][C@@]1(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@]([H])(NC(=O)/C(=N\O)c5nsc(N)n5)[C@@]4([H])SC3)C2=O)CCNC1,0.093949177109606,[H][C@@][Branch2][=Branch1][Ring1][N][C][C][/C][=Branch2][Branch1][#Branch1][=C][\C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@][Branch1][C][H][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Ring1][=N][\O][C][=N][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@@][Ring2][Ring1][C][Branch1][C][H][S][C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][S][=O][C][C][N][C][Ring2][Ring2][=Branch1],Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1,534.5800000000003,203.44,-1.4421999999999964,36,N=C(C(=O)N[C@@H]1C(=O)N2C=C(/C=C3\CCN([C@@H]4CCNC4)C3=O)CS[C@H]12)c1ncsn1,N=C(C(=O)N[C@@H]1C(=O)N2C=C(/C=C3\CCN([C@@H]4CCNC4)C3=O)CS[C@H]12)c1ncsn1,0.093949177109606,0,4,"(0, 4)"
D01342,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,0.3798624175213931,[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S],COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,426.4880000000001,64.80000000000001,4.826600000000004,31,c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1,c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1,0.3798624175213931,1,3,"(1, 3)"
D01345,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N,0.7377751534580852,[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][N],CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N,303.33700000000005,76.38,3.588400000000001,22,c1ccc(CNc2ccccc2)cc1,c1ccc(CNc2ccccc2)cc1,0.7377751534580852,3,1,"(3, 1)"
D01348,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,0.7985696395658854,[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][=C][Ring2][Ring1][C],O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,284.246,76.22,3.240900000000001,21,c1ccc(-c2noc(-c3ccccc3)n2)cc1,c1ccc(-c2noc(-c3ccccc3)n2)cc1,0.7985696395658854,4,1,"(4, 1)"
D01352,O=C(O)CSCC(=O)NC1CCSC1=O,0.7106680822752743,[O][=C][Branch1][C][O][C][S][C][C][=Branch1][C][=O][N][C][C][C][S][C][Ring1][Branch1][=O],O=C(O)CSCC(=O)NC1CCSC1=O,249.313,83.47,-0.047499999999999876,15,O=C1CCCS1,O=C1CCCS1,0.7106680822752743,3,1,"(3, 1)"
D01356,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,0.4055796952281362,[C][S][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][C][C][=C][Branch1][=C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2],CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,384.49700000000007,63.60000000000001,5.163440000000004,27,O=C(/C=C/c1ccccc1)c1ccccc1,O=C(/C=C/c1ccccc1)c1ccccc1,0.4055796952281362,1,3,"(1, 3)"
D01362,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,0.8604750415603676,[C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O],CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,315.482,23.47,4.265700000000003,22,c1csc(CCN[C@H]2CCc3ccccc3C2)c1,c1csc(CCN[C@H]2CCc3ccccc3C2)c1,0.8604750415603676,4,2,"(4, 2)"
D01366,Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1,0.7472859639825712,[C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=C][Ring1][N][C][S@@][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1,369.3680000000001,67.87,3.515220000000001,25,O=[S@](Cc1ccccn1)c1nc2ccccc2[nH]1,O=[S@](Cc1ccccn1)c1nc2ccccc2[nH]1,0.7472859639825712,3,2,"(3, 2)"
D01372,[H][C@@]12CCC[C@]1([H])[C@@H](C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1)N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C2,0.2296749085578938,[H][C@@][C][C][C][C@][Ring1][Branch1][Branch1][C][H][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Branch1][C],CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,679.8629999999999,179.56,2.4459000000000035,49,O=C(CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CNC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)NC1CC1,O=C(CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CNC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)NC1CC1,0.2296749085578938,0,4,"(0, 4)"
D01377,[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(c3cccnc3)=CC[C@@]21[H],0.6887813871003827,[H][C@@][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][H][C][C][C@][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][C@@][Ring2][Ring1][O][Ring1][N][H],C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12,349.51800000000003,33.120000000000005,5.398600000000005,26,C1=C2CCCCC2[C@H]2CCC3C(c4cccnc4)=CC[C@H]3[C@@H]2C1,C1=C2CCCCC2[C@H]2CCC3C(c4cccnc4)=CC[C@H]3[C@@H]2C1,0.6887813871003827,3,2,"(3, 2)"
D01383,NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl,0.8966858117841482,[N][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch2][C][N][N][=C][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl,267.67600000000004,95.92000000000002,1.1630999999999994,18,c1ccc(CCn2ncnn2)cc1,c1ccc(CCn2ncnn2)cc1,0.8966858117841482,4,1,"(4, 1)"
D01386,[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@]4([H])CC[C@H](N(C)C)[C@@H](C)O4)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@](C)(O)[C@@H](O)[C@H](C)O1,0.1747493275936286,[H][C@][Branch2][#Branch1][N][O][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][H][Branch2][Branch1][P][O][C@H1][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@@][Branch1][C][H][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][Ring1][O][/C][=C][/C][=C][/C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C][O][C@@H1][Ring2][Ring2][P][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring2][Branch1][=N],CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,843.0649999999999,195.37999999999997,2.3251000000000093,59,O=C1CCC[C@@H](O[C@H]2CC[C@H](O[C@H]3CCCCO3)CO2)CCC[C@@H](O[C@H]2CCCCO2)/C=C/C=C/CCO1,O=C1CCC[C@@H](O[C@H]2CC[C@H](O[C@H]3CCCCO3)CO2)CCC[C@@H](O[C@H]2CCCCO2)/C=C/C=C/CCO1,0.1747493275936286,0,4,"(0, 4)"
D01388,CN1CCN2c3ccccc3Cc3ccccc3C2C1,0.7212588245608211,[C][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1],CN1CCN2c3ccccc3Cc3ccccc3C2C1,264.372,6.48,3.0839000000000016,20,c1ccc2c(c1)Cc1ccccc1N1CCNCC21,c1ccc2c(c1)Cc1ccccc1N1CCNCC21,0.7212588245608211,3,1,"(3, 1)"
D01396,[H][C@]1([C@@]2([H])c3c(cc4c(c3OC)OCO4)CCN2C)OC(=O)c2c1ccc(OC)c2OC,0.7086818239336454,[H][C@][Branch2][Ring1][=C][C@@][Branch1][C][H][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C][C][N][Ring1][S][C][O][C][=Branch1][C][=O][C][=C][Ring2][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C],COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,413.4260000000003,75.69000000000001,2.881800000000001,30,O=C1O[C@H]([C@@H]2NCCc3cc4c(cc32)OCO4)c2ccccc21,O=C1O[C@H]([C@@H]2NCCc3cc4c(cc32)OCO4)c2ccccc21,0.7086818239336454,3,3,"(3, 3)"
D01399,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0.8549954528788275,[N][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=N][Ring1][=C],NC(=O)c1cn(Cc2c(F)cccc2F)nn1,238.197,73.80000000000001,0.7035000000000001,17,c1ccc(Cn2ccnn2)cc1,c1ccc(Cn2ccnn2)cc1,0.8549954528788275,4,0,"(4, 0)"
D01403,O=C(O)CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O,0.025345330049662,[O][=C][Branch1][C][O][C][C][S][C][C@H1][O][C@@H1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][=N][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][O][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][=Branch2][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][O][C@H1][Ring2][Branch1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][O][O][C@@H1][Ring1][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring1][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring2][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Branch1][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][=Branch1][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][#Branch1][=C][C][S][C][C][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Branch2][=C][C][S][C][C][C][=Branch1][C][=O][O],O=C(O)CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4CSCCC(=O)O)O[C@@H]3CSCCC(=O)O,2002.1760000000024,769.7600000000007,-7.681600000000057,128,C1C[C@@H]2OC[C@H]1O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O2,C1C[C@@H]2OC[C@H]1O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O[C@@H]1CC[C@@H](CO1)O2,0.025345330049662,0,4,"(0, 4)"
D01405,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,0.7462318337051917,[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring2],CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,373.44900000000007,46.61,3.8910000000000036,26,O=C(C1CC1)C(c1ccccc1)N1CCc2sccc2C1,O=C(C1CC1)C(c1ccccc1)N1CCc2sccc2C1,0.7462318337051917,3,2,"(3, 2)"
D01411,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,0.7170507116408826,[C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Ring1],CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,285.77400000000006,12.47,4.258500000000003,20,c1ccc2c(c1)Oc1ccccc1C1CNCC21,c1ccc2c(c1)Oc1ccccc1C1CNCC21,0.7170507116408826,3,1,"(3, 1)"
D01415,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0.813193738638947,[C][=C][C][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][N][C][C][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][O][Ring1][N],C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,339.4350000000001,52.93000000000001,2.512500000000001,25,C=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,C=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0.813193738638947,4,2,"(4, 2)"
D01417,COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,0.4203166354901654,[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][O][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][Cl],COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,483.96000000000015,125.39000000000001,2.4318,34,O=C(NCc1ncccn1)c1cnc(N2CCCC2)nc1NCc1ccccc1,O=C(NCc1ncccn1)c1cnc(N2CCCC2)nc1NCc1ccccc1,0.4203166354901654,1,4,"(1, 4)"
D01423,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,0.5613022950139055,[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Cl][O][C][O][Ring2][Ring1][#Branch2],Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,454.91300000000024,107.73,3.9612400000000028,29,O=C(Cc1ccc2c(c1)OCO2)c1sccc1S(=O)(=O)Nc1ccno1,O=C(Cc1ccc2c(c1)OCO2)c1sccc1S(=O)(=O)Nc1ccno1,0.5613022950139055,2,3,"(2, 3)"
D01428,[H][C@@]12C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)C[C@@]1([H])C(=O)N(C)CCCC/C=C\[C@]1([H])C[C@@]1(C(=O)NS(=O)(=O)C1CC1)NC2=O,0.2937239597833431,[H][C@@][C][C@@H1][Branch2][Ring2][Branch2][O][C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch2][C][C@@][Ring2][Ring1][O][Branch1][C][H][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][/C][=C][\C@][Branch1][C][H][C][C@@][Ring1][Ring2][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][Ring2][Branch1][Branch1][=O],COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,749.956,156.89,5.254120000000005,52,O=C1NCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nccs4)nc4ccccc34)C[C@@H]12,O=C1NCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nccs4)nc4ccccc34)C[C@@H]12,0.2937239597833431,0,4,"(0, 4)"
D01432,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0.3313105320722487,[C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][O][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring2][C][Ring1][#Branch1],Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,470.6130000000003,57.86,6.331020000000006,35,c1ccc(-c2cc3ccccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1,c1ccc(-c2cc3ccccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1,0.3313105320722487,1,3,"(1, 3)"
D01438,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,0.608453797043233,[C][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][C][=C][Ring1][=Branch2][O][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][C][Branch1][C][N][=C][Ring1][S][Br],Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,435.2850000000001,120.63999999999999,4.717400000000002,28,c1ccc(Nc2nccc(Oc3ccccc3)n2)cc1,c1ccc(Nc2nccc(Oc3ccccc3)n2)cc1,0.608453797043233,2,3,"(2, 3)"
D01442,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,0.4921501033338166,[C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=C][Ring1][#Branch1][C][=Ring1][O][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O],Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,437.52900000000017,119.03,3.1390400000000005,31,c1ccc(Nc2nccc(Nc3ccc4c[nH]nc4c3)n2)cc1,c1ccc(Nc2nccc(Nc3ccc4c[nH]nc4c3)n2)cc1,0.4921501033338166,1,3,"(1, 3)"
D01446,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,0.2286715976780098,[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][/C][=C][/C][=Branch1][C][=O][N][O][C][=C][Ring1][N],Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,349.43399999999997,77.15,3.3272200000000014,26,c1ccc(CNCCc2c[nH]c3ccccc23)cc1,c1ccc(CNCCc2c[nH]c3ccccc23)cc1,0.2286715976780098,0,2,"(0, 2)"
D01450,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,0.3788289261994077,[C][O][C][=C][C][Branch2][Ring2][O][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][S][O][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][P][Cl],COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,530.4560000000004,82.88,5.190380000000005,36,c1ccc(Nc2ccnc3cc(OCCCN4CCNCC4)ccc23)cc1,c1ccc(Nc2ccnc3cc(OCCCN4CCNCC4)ccc23)cc1,0.3788289261994077,1,4,"(1, 4)"
D01455,NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O,0.0597664057401441,[N][C][C][C][C][C@@H1][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][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][#Branch2][O][C][=Branch1][C][=O][N][C][C][N][C][N][Ring1][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][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][Ring2][=Branch1][#Branch1][=O],NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O,1047.2269999999996,281.19999999999993,3.3685000000000116,77,O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N1,O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N1,0.0597664057401441,0,4,"(0, 4)"
D01466,[H][C@]1([C@]([H])(C(=O)OC)c2ccccc2)CCCCN1,0.8123400616112665,[H][C@][Branch2][Ring1][Branch1][C@][Branch1][C][H][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring2][Ring1][C],COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1,233.31099999999995,38.33,2.0852999999999997,17,c1ccc(C[C@H]2CCCCN2)cc1,c1ccc(C[C@H]2CCCCN2)cc1,0.8123400616112665,4,0,"(4, 0)"
D01482,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.2645675860464442,[C][C@@H1][Branch2][Ring2][=N][O][C@H1][O][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][NH1][Ring1][#Branch2][C@H1][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][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](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,614.4110000000002,129.91,4.366300000000004,41,O=c1nc(CN2CCO[C@H](OCc3ccccc3)[C@@H]2c2ccccc2)[nH][nH]1,O=c1nc(CN2CCO[C@H](OCc3ccccc3)[C@@H]2c2ccccc2)[nH][nH]1,0.2645675860464442,0,4,"(0, 4)"
D01490,CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC,0.6504400105002709,[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][\N][C][C][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][N][Ring1][S][C][=C][Ring2][Ring1][#Branch1][O][C][C],CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC,397.51500000000016,48.95,4.925200000000005,29,C(=C1\NCCc2ccccc21)\c1ccccc1,C(=C1\NCCc2ccccc21)\c1ccccc1,0.6504400105002709,3,3,"(3, 3)"
D01502,N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,0.8358049633327451,[N][C@@H1][C][C][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][Cl][C][Ring2][Ring1][#Branch2],N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,393.8460000000001,88.56,3.144700000000001,27,O=c1ccn(C2CC2)c2cc(N3CCCCCC3)ccc12,O=c1ccn(C2CC2)c2cc(N3CCCCCC3)ccc12,0.8358049633327451,4,3,"(4, 3)"
D01516,CC(=O)O.CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1,0.0136160511241002,[C][C][=Branch1][C][=O][O].[C][C][=Branch1][C][=O][O].[C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][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][#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][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],CC(=O)O.CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1,1443.6320000000005,521.4599999999999,-0.6052300000000101,104,O=C(CNC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)NCC(=O)N1CCCC1,O=C(CNC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)NCC(=O)N1CCCC1,0.0136160511241002,0,4,"(0, 4)"
D01525,C[N@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0.7913895398394192,[C][N@+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][C][Ring1][S],C[N@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,356.44200000000023,66.76,1.6699999999999997,26,O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5,O=C1CCC2[C@H]3Cc4cccc5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5,0.7913895398394192,4,2,"(4, 2)"
D01534,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0.2599396772680937,[C][#C][C][C][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C],C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,477.4810000000002,207.29999999999995,0.9816000000000005,35,c1ccc(CCc2cnc3ncncc3n2)cc1,c1ccc(CCc2cnc3ncncc3n2)cc1,0.2599396772680937,0,3,"(0, 3)"
D01538,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,0.5072974072735446,[C][C][=N][N][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][#C],Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,444.4230000000002,152.24,0.9115199999999997,32,O=C(NCc1ccccc1)c1cc(=O)[nH]c(CNC(=O)c2nnco2)n1,O=C(NCc1ccccc1)c1cc(=O)[nH]c(CNC(=O)c2nnco2)n1,0.5072974072735446,2,3,"(2, 3)"
D01546,[H][C@]1([C@]2([H])NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCCN)CNC2=O)C[C@H](O)NC(=N)N1,0.0949851639201637,[H][C@][Branch2][=Branch1][Branch1][C@][Branch1][C][H][N][C][=Branch1][C][=O][/C][=Branch1][Branch2][=C][/N][C][Branch1][C][N][=O][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][Branch1][#C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][C][C][N][C][N][C][Ring2][Ring2][Branch2][=O][C][C@H1][Branch1][C][O][N][C][=Branch1][C][=N][N][Ring2][Ring2][P],N=C1N[C@@H](O)C[C@H]([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCCN)CNC2=O)N1,685.6999999999997,390.35999999999984,-8.673130000000013,48,C=C1NC(=O)CNC(=O)CNC(=O)CCNC(=O)[C@H]([C@H]2CCNC(=N)N2)NC1=O,C=C1NC(=O)CNC(=O)CNC(=O)CCNC(=O)[C@H]([C@H]2CCNC(=N)N2)NC1=O,0.0949851639201637,0,4,"(0, 4)"
D01553,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0.8998200956985529,[C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,265.36,27.63,2.6949000000000014,20,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0.8998200956985529,4,1,"(4, 1)"
D01559,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,0.2310407817268838,[C][C][C][S][C][=N][C][Branch2][Ring1][Branch1][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][N][=N][N][Branch2][Ring1][C][C@@H1][C][C@H1][Branch1][Branch1][O][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Ring1][S][=N][Ring2][Ring1][S],CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,522.5780000000002,138.44,2.0136999999999996,36,c1ccc([C@@H]2C[C@H]2Nc2ncnc3c2nnn3C2CCCC2)cc1,c1ccc([C@@H]2C[C@H]2Nc2ncnc3c2nnn3C2CCCC2)cc1,0.2310407817268838,0,4,"(0, 4)"
D01563,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,0.242490769835421,[C][C][O][C][=N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][C],CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,568.5420000000003,155.58999999999997,4.705220000000004,42,O=C(OCc1coc(=O)o1)c1cccc2ncn(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c12,O=C(OCc1coc(=O)o1)c1cccc2ncn(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c12,0.242490769835421,0,4,"(0, 4)"
D01568,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,0.6621021756233523,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1],CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,421.30500000000006,76.13,4.7112000000000025,27,O=C(Nc1cccc(-c2ccccn2)c1)c1ccccc1,O=C(Nc1cccc(-c2ccccn2)c1)c1ccccc1,0.6621021756233523,3,3,"(3, 3)"
D01573,[H][C@](C)(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,0.5330554587335656,[H][C@][Branch1][C][C][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,450.34500000000014,77.99,5.037700000000004,30,c1ccc(COc2cncc(-c3cnn(C4CCNCC4)c3)c2)cc1,c1ccc(COc2cncc(-c3cnn(C4CCNCC4)c3)c2)cc1,0.5330554587335656,2,3,"(2, 3)"
D01579,[H][C@@]1(O[C@H]2/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC(=O)/C(CO[C@@H]3O[C@H](C)[C@@H](OC(=O)c4c(O)c(Cl)c(O)c(Cl)c4CC)[C@H](O)[C@@H]3OC)=C/C=C/C[C@H](O)/C(C)=C/[C@@H]2CC)OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O,0.0655198478708427,[H][C@@][Branch2][Branch2][Ring1][O][C@H1][/C][Branch1][C][C][=C][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O][C][=Branch1][C][=O][/C][Branch2][Branch1][C][C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O][C][=C][/C][=C][/C][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C@@H1][Ring2][Branch1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][#Branch1][O],CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,1058.052,266.65999999999997,6.23440000000001,72,O=C1OCC/C=C/C=C/[C@H](O[C@H]2CCCCO2)C/C=C/CC/C=C/C=C/1CO[C@H]1CC[C@H](OC(=O)c2ccccc2)CO1,O=C1OCC/C=C/C=C/[C@H](O[C@H]2CCCCO2)C/C=C/CC/C=C/C=C/1CO[C@H]1CC[C@H](OC(=O)c2ccccc2)CO1,0.0655198478708427,0,4,"(0, 4)"
D01583,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,0.3330906331966006,[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring1][=N][=C][Ring2][Ring1][=Branch2][F],CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,489.9310000000001,91.92,5.544200000000004,33,O=C(c1ccccc1)c1c[nH]c2ncc(-c3ccccc3)cc12,O=C(c1ccccc1)c1c[nH]c2ncc(-c3ccccc3)cc12,0.3330906331966006,1,4,"(1, 4)"
D01588,CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,0.152234084939085,[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][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][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][O][Ring1][Ring2],CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,719.9240000000002,158.47,2.583500000000007,52,O=C(CN1CCOCC1)N[C@@H](CCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)C1CO1,O=C(CN1CCOCC1)N[C@@H](CCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)C1CO1,0.152234084939085,0,4,"(0, 4)"
D01593,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,0.272537178442321,[O][=C][Branch2][Ring1][N][O][C@H1][C][N+1][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][C][C][Ring1][S][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,484.66300000000024,55.760000000000005,4.666800000000005,33,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1,0.272537178442321,0,4,"(0, 4)"
D01596,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,0.2213547523882581,[C][O][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][O][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,555.5160000000003,45.59,7.1305000000000085,37,c1ccc([C@@H](Cc2cccc3ccccc23)c2cnc3ccccc3c2)cc1,c1ccc([C@@H](Cc2cccc3ccccc23)c2cnc3ccccc3c2)cc1,0.2213547523882581,0,4,"(0, 4)"
D01601,O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1,0.1560936140972599,[O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1,530.6610000000004,78.9,6.053300000000006,39,O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1,O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1,0.1560936140972599,0,4,"(0, 4)"
D01606,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,0.4572933534123706,[C][N][Branch1][C][C][C][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C@H1][C][C][O][C][Ring1][Branch1],CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,485.94700000000023,88.61000000000001,4.389900000000002,34,c1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)ccc23)cc1,c1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)ccc23)cc1,0.4572933534123706,1,4,"(1, 4)"
D01616,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,0.8593888562486871,[C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][=N][O][Ring2][Ring1][=Branch1],Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,335.3410000000001,112.74,1.48242,23,O=C(Nc1ccon1)C1=Cc2ccccc2S(=O)(=O)N1,O=C(Nc1ccon1)C1=Cc2ccccc2S(=O)(=O)N1,0.8593888562486871,4,2,"(4, 2)"
D01623,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,0.5586112708639186,[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][N][Branch1][O][C][C][Branch1][Ring1][C][C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][N][C][Ring1][S],CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,339.6120000000001,32.5,4.711700000000004,24,C1CNCNC1,C1CNCNC1,0.5586112708639186,2,2,"(2, 2)"
D01634,CCOC(=O)C1(c2ccccc2)CCCN(C)CC1,0.783320203559532,[C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][=C],CCOC(=O)C1(c2ccccc2)CCCN(C)CC1,261.36499999999995,29.54,2.603200000000001,19,c1ccc(C2CCCNCC2)cc1,c1ccc(C2CCCNCC2)cc1,0.783320203559532,4,1,"(4, 1)"
D01641,COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C,0.1078810328858633,[C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][#C][C][=Branch1][C][=O][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C@H1][Ring1][#Branch1][C][=N][C][Branch2][#Branch1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Branch1][Ring1][C][=C][C][=C][NH1][C][Branch2][Ring1][P][C@@H1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][=C][C][=C][Ring2][Ring1][P][Ring2][Ring2][#Branch1][=C][NH1][Ring2][Ring2][#C][C][Branch1][C][C][C],COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C,889.0169999999996,174.63999999999996,8.607300000000006,65,c1cc2c(cc1-c1ccc3[nH]c([C@H]4N[C@@H]5CC[C@H]4C5)nc3c1)Cc1cc(-c3c[nH]c([C@@H]4CC5(CC5)CN4)n3)ccc1-2,c1cc2c(cc1-c1ccc3[nH]c([C@H]4N[C@@H]5CC[C@H]4C5)nc3c1)Cc1cc(-c3c[nH]c([C@@H]4CC5(CC5)CN4)n3)ccc1-2,0.1078810328858633,0,4,"(0, 4)"
D01645,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,0.5291572262506437,[O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O],OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,450.91500000000013,108.61000000000001,1.6133999999999993,31,c1cc(Cc2ccc(O[C@H]3CCOC3)cc2)cc([C@H]2CCCCO2)c1,c1cc(Cc2ccc(O[C@H]3CCOC3)cc2)cc([C@H]2CCCCO2)c1,0.5291572262506437,2,3,"(2, 3)"
D01648,OB1OCc2cc(F)ccc21,0.5315735345293469,[O][B][O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2],OB1OCc2cc(F)ccc21,151.933,29.46,0.043399999999999994,11,B1OCc2ccccc21,B1OCc2ccccc21,0.5315735345293469,2,0,"(2, 0)"
D01652,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5,0.1252158273224996,[C][=C][C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C@@H1][Branch2][Ring1][Branch2][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][C@@][Ring2][Ring2][Branch1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][C][Ring2][Ring2][=Branch1],C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5,651.7940000000003,126.77000000000004,1.8635000000000028,46,c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)NCC[C@@]341,c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)NCC[C@@]341,0.1252158273224996,0,4,"(0, 4)"
D01655,[H][C@@](CC)(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,0.4533184660974361,[H][C@@][Branch1][Ring1][C][C][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,415.43200000000013,101.38000000000002,3.7543000000000015,31,O=c1c2ccccc2nc(CNc2ncnc3[nH]cnc23)n1-c1ccccc1,O=c1c2ccccc2nc(CNc2ncnc3[nH]cnc23)n1-c1ccccc1,0.4533184660974361,1,3,"(1, 3)"
D01658,[H][C@@]1([C@@H](C)O)NC(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(OCC)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0.0651615916689836,[H][C@@][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][S][S][C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][C][N][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][Ring2][=Branch1][Ring2][=O],CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,994.2079999999999,365.66999999999996,-3.0446000000000133,68,O=C1CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCC2)NC(=O)CN1,O=C1CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCC2)NC(=O)CN1,0.0651615916689836,0,4,"(0, 4)"
D01661,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,0.2788737905378975,[C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][C][C][C][N][C][C][Ring1][=Branch1],Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.1480000000001,105.24000000000001,6.361920000000006,38,c1ccc(Nc2ccnc(Nc3ccc(C4CCNCC4)cc3)n2)cc1,c1ccc(Nc2ccnc(Nc3ccc(C4CCNCC4)cc3)n2)cc1,0.2788737905378975,0,4,"(0, 4)"
D01665,COc1ccc(CN2CCNCC2)c(OC)c1OC,0.8648076979782772,[C][O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C],COc1ccc(CN2CCNCC2)c(OC)c1OC,266.34099999999995,42.96000000000001,1.1176,19,c1ccc(CN2CCNCC2)cc1,c1ccc(CN2CCNCC2)cc1,0.8648076979782772,4,1,"(4, 1)"
D01670,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,0.6830916301031819,[O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O],O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,434.47100000000034,86.37,2.3474000000000004,32,O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1,O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1,0.6830916301031819,3,3,"(3, 3)"
D01673,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,0.5490365970627806,[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring1][=C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C][Branch1][C][N][=O],COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,426.8600000000003,115.57,4.071900000000002,30,O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)NC1CC1,O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)NC1CC1,0.5490365970627806,2,3,"(2, 3)"
D01677,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,0.2593069982474659,[O][C][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C][C][O][C][C][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][=N][O],OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,486.43600000000015,91.18,4.608100000000005,32,c1ccc(CCNCCCCCCOCCOCc2ccccc2)cc1,c1ccc(CCNCCCCCCOCCOCc2ccccc2)cc1,0.2593069982474659,0,4,"(0, 4)"
D01685,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,0.3160404448493523,[C][O][C][=C][C][Branch1][C][Br][=C][Branch2][Ring2][C][C][N+1][Branch2][Ring1][Branch1][C][C][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C][C][C][O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N][O][C],COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,511.52100000000047,36.92,5.292300000000005,32,c1ccc(C[N+]2(CCOCCC3CCC4CC3C4)CCOCC2)cc1,c1ccc(C[N+]2(CCOCCC3CCC4CC3C4)CCOCC2)cc1,0.3160404448493523,0,4,"(0, 4)"
D01692,[H][C@@]12Cc3c(O)cccc3C[C@@]1([H])N(CCC)C[C@@H](NS(=O)(=O)N(CC)CC)C2,0.7418884276268264,[H][C@@][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][C@@][Ring1][O][Branch1][C][H][N][Branch1][Ring2][C][C][C][C][C@@H1][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][Ring2][Ring1][N],CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21,395.56900000000013,72.88000000000001,2.136099999999999,27,c1ccc2c(c1)C[C@H]1CCCN[C@@H]1C2,c1ccc2c(c1)C[C@H]1CCCN[C@@H]1C2,0.7418884276268264,3,3,"(3, 3)"
D01695,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,0.1402981854910489,[C][O][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][Branch2][Branch1][=C][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][N][=C][Branch2][Ring1][O][C@@H1][C][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][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1][C][Branch1][C][C][C],COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,738.8900000000001,174.63999999999996,6.222000000000006,54,c1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1,c1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1,0.1402981854910489,0,4,"(0, 4)"
D01710,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,0.4284550784737121,[O][=C][C][=C][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][C][C][N][C][C][N][Branch1][=C][C][=C][C][=C][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][=C],O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,433.5770000000001,48.57,4.724000000000004,31,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,0.4284550784737121,1,3,"(1, 3)"
D01741,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,0.8088707188299813,[C][N][Branch1][C][C][C][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,295.451,3.24,4.675700000000004,21,C=C1c2ccccc2CSc2ccccc21,C=C1c2ccccc2CSc2ccccc21,0.8088707188299813,4,1,"(4, 1)"
D01744,[H][C@@]12CCC[C@]1([H])c1nnc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)n1C2,0.7796535298059158,[H][C@@][C][C][C][C@][Ring1][Branch1][Branch1][C][H][C][=N][N][=C][Branch2][Ring1][S][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S][N][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=C],FC(F)(F)c1cccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)c1,405.46800000000025,37.190000000000005,3.558900000000002,29,c1ccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)cc1,c1ccc(N2CCN(CCc3nnc4n3C[C@@H]3CCC[C@H]43)CC2)cc1,0.7796535298059158,4,3,"(4, 3)"
D01752,O=C1Nc2ccccc2OC1(c1ccc(O)cc1)c1ccc(O)cc1,0.6717083693277883,[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C1Nc2ccccc2OC1(c1ccc(O)cc1)c1ccc(O)cc1,333.343,78.79,3.3725000000000014,25,O=C1Nc2ccccc2OC1(c1ccccc1)c1ccccc1,O=C1Nc2ccccc2OC1(c1ccccc1)c1ccccc1,0.6717083693277883,3,2,"(3, 2)"
D01758,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-],0.5159517647872774,[C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=S+1][C][Ring1][=N][=C][Ring1][P].[Cl-1],CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-],319.861,19.370000000000005,0.8665999999999998,21,c1ccc2[s+]c3ccccc3nc2c1,c1ccc2[s+]c3ccccc3nc2c1,0.5159517647872774,2,2,"(2, 2)"
D01761,O=c1cc(O)c(Cl)c[nH]1,0.5657372151832191,[O][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][NH1][Ring1][Branch2],O=c1cc(O)c(Cl)c[nH]1,145.54500000000002,53.089999999999996,0.7338999999999998,9,O=c1cccc[nH]1,O=c1cccc[nH]1,0.5657372151832191,2,0,"(2, 0)"
D01774,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,0.6985325432291589,[C][C][O][C][=Branch1][C][=O][N-1][C][=C][N+1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][O],CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,242.23499999999993,82.78000000000002,0.09200000000000008,17,c1c[n+](N2CCOCC2)no1,c1c[n+](N2CCOCC2)no1,0.6985325432291589,3,1,"(3, 1)"
D01779,[H][C@@]12C[C@@H](Oc3nc4ccccc4c4ccccc34)CN1C(=O)[C@@H](NC(=O)c1cnc(C)cn1)CCCCC/C=C\[C@]1([H])C[C@@]1(C(=O)NS(=O)(=O)C1CC1)NC2=O,0.1851505589764442,[H][C@@][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][C][C][C][/C][=C][\C@][Branch1][C][H][C][C@@][Ring1][Ring2][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][Ring2][Branch1][#Branch1][=O],Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1,765.8929999999999,189.64999999999998,3.6369200000000026,55,O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4c4ccccc34)CN2C1=O)c1cnccn1,O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4c4ccccc34)CN2C1=O)c1cnccn1,0.1851505589764442,0,4,"(0, 4)"
D01787,CCN(CC)CCOC(=O)c1ccc(N)cc1.[H][C@]12SC(C)(C)[C@H](C(=O)O)N1C(=O)[C@H]2NC(=O)Cc1ccccc1,0.2231959751601246,[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1].[H][C@][S][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1,570.7120000000003,142.27,2.6282000000000014,40,O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12.c1ccccc1,O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CCS[C@H]12.c1ccccc1,0.2231959751601246,0,4,"(0, 4)"
D01800,N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl,0.6959433277746746,[N][=C][C][C][C][N][Ring1][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Cl],N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl,242.666,92.81,0.28967,16,N=C1CCCN1Cc1cc(=O)[nH]c(=O)[nH]1,N=C1CCCN1Cc1cc(=O)[nH]c(=O)[nH]1,0.6959433277746746,3,1,"(3, 1)"
D01814,O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,0.0197982005557404,[O][=C][Branch2][=C][=Branch2][O][C][C@H1][O][C][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Ring2][=Branch1][O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2],O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,1701.2060000000006,777.9800000000005,4.838100000000016,122,O=C(OC[C@H]1OC(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@H](OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@@H](OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@@H]1OC(=O)c1cccc(OC(=O)c2ccccc2)c1)c1cccc(OC(=O)c2ccccc2)c1,O=C(OC[C@H]1OC(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@H](OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@@H](OC(=O)c2cccc(OC(=O)c3ccccc3)c2)[C@@H]1OC(=O)c1cccc(OC(=O)c2ccccc2)c1)c1cccc(OC(=O)c2ccccc2)c1,0.0197982005557404,0,4,"(0, 4)"
D01842,[H][C@@]1(C(N)=O)CCCN1C(=O)[C@]([H])(Cc1cnc[nH]1)NC(=O)[C@]1([H])CCC(=O)N1,0.4703300603695735,[H][C@@][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][H][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1],NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,362.3900000000002,150.28,-1.808099999999996,26,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCCC2)N1,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCCC2)N1,0.4703300603695735,1,2,"(1, 2)"
D01877,CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1,0.3871750646343355,[C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][N][=C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][Ring1][N][C][Ring1][#Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1,562.7060000000004,142.87999999999997,4.239600000000003,38,O=C1C(=Cc2ccc(C=C3C(=O)C4CCC3C4)cc2)C2CCC1C2,O=C1C(=Cc2ccc(C=C3C(=O)C4CCC3C4)cc2)C2CCC1C2,0.3871750646343355,1,4,"(1, 4)"
D01933,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,0.7763463610501176,[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,315.587,41.13,5.290800000000001,19,O=C(Nc1ccccc1)Nc1ccccc1,O=C(Nc1ccccc1)Nc1ccccc1,0.7763463610501176,4,2,"(4, 2)"
D01945,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12,0.0907551048992574,[O][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2][O][C][=C][Branch1][C][I][C][Branch1][C][O][=C][Branch1][C][I][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2],O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12,973.6750000000001,87.74,9.000599999999999,33,O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1,O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1,0.0907551048992574,0,4,"(0, 4)"
D01960,Cc1ccc(/C=C2/C(=O)C3(C)CCC2C3(C)C)cc1,0.6786560084660546,[C][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][C],Cc1ccc(/C=C2/C(=O)C3(C)CCC2C3(C)C)cc1,254.37299999999996,17.07,4.403620000000004,19,O=C1/C(=C/c2ccccc2)C2CCC1C2,O=C1/C(=C/c2ccccc2)C2CCC1C2,0.6786560084660546,3,1,"(3, 1)"
D01974,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,0.4045122533291335,[O][C][C@H1][O][C@@H1][Branch2][Ring1][N][O][C][=C][C][Branch1][C][O][=C][C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][S][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O],OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,390.38800000000003,139.84,0.44689999999999946,28,C(=C/c1cccc(O[C@H]2CCCCO2)c1)\c1ccccc1,C(=C/c1cccc(O[C@H]2CCCCO2)c1)\c1ccccc1,0.4045122533291335,1,3,"(1, 3)"
D02002,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,0.379572117299691,[C][C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][C][C][O][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C],CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,496.6330000000002,101.49000000000001,3.8980000000000032,35,c1ccc(-c2nccnc2-c2ccccc2)cc1,c1ccc(-c2nccnc2-c2ccccc2)cc1,0.379572117299691,1,4,"(1, 4)"
D02008,S=c1[nH]c2ccccc2s1,0.596342703094106,[S][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],S=c1[nH]c2ccccc2s1,167.25799999999998,15.79,2.9588900000000002,10,S=c1[nH]c2ccccc2s1,S=c1[nH]c2ccccc2s1,0.596342703094106,2,0,"(2, 0)"
D02016,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,0.4090145937435253,[O][=C][/C][=Branch2][Ring1][=Branch2][=C][\N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring1][=N][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][O],O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,422.3960000000001,166.93999999999997,1.3082,28,O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21,O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21,0.4090145937435253,1,3,"(1, 3)"
D02021,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0.2857389521919524,[C][=C][C@@H1][C][C@][Ring1][Ring1][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][=N][Ring1][#Branch1][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1],C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,748.299,182.33,3.8538000000000023,51,O=C(NC1(C(=O)NS(=O)(=O)C2CC2)CC1)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1,O=C(NC1(C(=O)NS(=O)(=O)C2CC2)CC1)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1,0.2857389521919524,0,4,"(0, 4)"
D02032,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,0.3061280755255257,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][=C][Ring2][Ring2][Branch1],CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,615.4910000000003,133.99,4.767300000000004,41,O=C(NCCc1ccccc1)c1ccc2c(c1)CCN(C(=O)c1ccc3ccoc3c1)C2,O=C(NCCc1ccccc1)c1ccc2c(c1)CCN(C(=O)c1ccc3ccoc3c1)C2,0.3061280755255257,0,4,"(0, 4)"
D02035,[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@]12[H],0.7496125838587024,[H][C@@][C][C][C@@][Branch1][C][O][Branch1][Ring1][C][#C][C@@][Ring1][Branch2][Branch1][Ring1][C][C][C][=C][C][=C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@][Ring1][O][Ring2][Ring1][#Branch1][H],C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,308.42100000000005,37.3,3.722800000000003,23,O=C1C=C2CC[C@@H]3C(=C2CC1)C=CC1CCC[C@H]13,O=C1C=C2CC[C@@H]3C(=C2CC1)C=CC1CCC[C@H]13,0.7496125838587024,3,2,"(3, 2)"
D02038,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1,0.1094539183929175,[O][C][=C][C][=C][C][Branch2][#Branch1][Branch1][C][=C][N][=C][Branch2][=Branch1][=Branch2][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][=C][C][Branch1][Ring2][NH1][Ring1][Branch1][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=N][C][=Branch2][Ring1][=Branch2][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring2][Branch2][NH1][Ring1][Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring2][N][=C][Ring2][Branch1][Ring1],Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1,680.7640000000001,138.28000000000003,9.760799999999996,52,C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)CC1,C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)CC1,0.1094539183929175,0,4,"(0, 4)"
D02042,C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1,0.2951204363925523,[C][C@][Branch2][Ring2][#C][C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][=C][Ring1][Branch2][O][Ring2][Ring2][Branch1],C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1,534.4910000000002,101.12,4.967800000000004,38,c1ccc(OC2CCN(c3ccc(OCC4Cn5ccnc5O4)cc3)CC2)cc1,c1ccc(OC2CCN(c3ccc(OCC4Cn5ccnc5O4)cc3)CC2)cc1,0.2951204363925523,0,4,"(0, 4)"
D02048,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,0.3577237568173835,[C][C][=C][C][Branch2][Ring1][P][N][C][=N][C][=N][C][=C][C][=C][Branch1][#C][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C][=C][N][N][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2],Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,480.53200000000027,110.85000000000001,5.093520000000003,36,c1nc(Nc2ccc(Oc3ccn4ncnc4c3)cc2)c2cc(NC3=NCCO3)ccc2n1,c1nc(Nc2ccc(Oc3ccn4ncnc4c3)cc2)c2cc(NC3=NCCO3)ccc2n1,0.3577237568173835,1,4,"(1, 4)"
D02054,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12,0.5500210816153455,[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Branch2][O][C][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12,393.39900000000017,95.71000000000001,3.853520000000003,29,c1ccc2c(Oc3ccc4ccoc4c3)ncnc2c1,c1ccc2c(Oc3ccc4ccoc4c3)ncnc2c1,0.5500210816153455,2,3,"(2, 3)"
D02059,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,0.5381350943617238,[C][=C][/C][O][C][C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][-/Ring2][Ring2][Ring1],C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,472.58900000000017,68.74000000000001,4.964800000000004,35,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,0.5381350943617238,2,3,"(2, 3)"
D02062,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,0.4465512202139589,[C][C][#C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][=C][C][Branch1][C][N][=N][C][=C][N][Ring2][Ring1][=Branch2][Ring1][#Branch1],CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,465.5170000000001,118.50999999999999,3.3126000000000015,35,O=C(Nc1ccccn1)c1ccc(-c2nc([C@@H]3CCCN3)n3ccncc23)cc1,O=C(Nc1ccccn1)c1ccc(-c2nc([C@@H]3CCCN3)n3ccncc23)cc1,0.4465512202139589,1,3,"(1, 3)"
D02066,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,0.6380121763709558,[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=N][Ring1][N][N][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,434.54800000000023,91.21000000000001,2.7964,32,c1cc(Nc2ncc3ccn(C4CCCC4)c3n2)ncc1N1CCNCC1,c1cc(Nc2ncc3ccn(C4CCCC4)c3n2)ncc1N1CCNCC1,0.6380121763709558,3,3,"(3, 3)"
D02070,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,0.7720798335370949,[C][N][C][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring2][Ring1][Branch1],CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,345.399,63.99,2.645600000000001,24,O=S(=O)(c1cccnc1)n1cccc1-c1ccccc1,O=S(=O)(c1cccnc1)n1cccc1-c1ccccc1,0.7720798335370949,4,2,"(4, 2)"
D02074,[H][C@@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@@H](C)CO2,0.7924971534172239,[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][O][Ring2][Ring1][=N],C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,405.35700000000014,100.86999999999999,0.9626999999999997,29,O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1CCO[C@@H]1C2,O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1CCO[C@@H]1C2,0.7924971534172239,4,3,"(4, 3)"
D02077,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,0.5581669450324386,[C][N][N][=C][N][=C][Ring1][Branch1][C@H1][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=Branch1][=Branch1][=C][Ring1][N][Ring1][#Branch1][N][C@@H1][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,380.35800000000006,88.49000000000001,2.6285000000000007,28,O=c1[nH]nc2c3c(cccc13)N[C@H](c1ccccc1)[C@H]2c1ncn[nH]1,O=c1[nH]nc2c3c(cccc13)N[C@H](c1ccccc1)[C@H]2c1ncn[nH]1,0.5581669450324386,2,2,"(2, 2)"
D02081,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,0.4888913017817663,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][C][=N][C][=N][C][=C][Branch1][S][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][S][N][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][F],CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,412.42800000000005,85.07000000000001,3.429000000000002,31,c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1,c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1,0.4888913017817663,1,3,"(1, 3)"
D02084,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,0.742207162248136,[O][=C][Branch2][Ring1][C][N][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][N][C][=Branch1][=Branch2][=C][Branch1][C][O][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][C@@H1][Ring1][Branch2][C][Ring1][P],O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,449.3850000000003,100.87,1.6343999999999999,32,O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,0.742207162248136,3,3,"(3, 3)"
D02088,CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1,0.4585682353293902,[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Ring1][Branch2][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1,287.297,106.02,0.6406000000000001,19,O=S1(=O)CCN(/N=C/c2ccco2)CC1,O=S1(=O)CCN(/N=C/c2ccco2)CC1,0.4585682353293902,1,1,"(1, 1)"
D02093,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1,0.75036916148326,[N][#C][C][=C][C][=C][Branch1][=N][C@H1][C][C][C][=C][N][=C][N][Ring1][Branch1][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C],N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1,227.242,41.61,2.42948,17,c1ccc([C@H]2CCc3cncn32)cc1,c1ccc([C@H]2CCc3cncn32)cc1,0.75036916148326,3,0,"(3, 0)"
D02097,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,0.3807792078379109,[C][C][N][C][C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][Branch2][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][=N][C][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2],CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,560.4860000000001,95.09,5.354400000000004,38,O=C(Nc1ccccc1)Nc1cc(Nc2ccc(N3CCNCC3)cc2)ncn1,O=C(Nc1ccccc1)Nc1cc(Nc2ccc(N3CCNCC3)cc2)ncn1,0.3807792078379109,1,4,"(1, 4)"
D02100,[H][C@@]12C[C@@]3([H])OC(C)=N[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C,0.6756078663027949,[H][C@@][C][C@@][Branch1][C][H][O][C][Branch1][C][C][=N][C@@][Ring1][#Branch1][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O][C@@][Ring1][P][Branch1][C][C][C][C@][Branch1][C][H][Branch1][C][O][C@@][Branch1][C][H][C@@][Ring2][Ring1][=Branch2][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][=N][C],CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,441.5240000000002,102.26,2.5632,32,O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C3N=CO[C@@H]3C[C@H]21,O=C1C=CC2C(=C1)CC[C@@H]1[C@@H]2CCC2C3N=CO[C@@H]3C[C@H]21,0.6756078663027949,3,3,"(3, 3)"
D02104,O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,0.3565891422869935,[O][=C][Branch2][Ring2][#Branch2][/C][=C][\N][C][=N][C][Branch2][Ring1][=N][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][=N][Ring2][Ring1][Ring1][N][N][C][=C][N][=C][C][=N][Ring1][=Branch1],O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,443.311,97.62,3.386700000000001,31,O=C(/C=C\n1cnc(-c2ccccc2)n1)NNc1cnccn1,O=C(/C=C\n1cnc(-c2ccccc2)n1)NNc1cnccn1,0.3565891422869935,1,3,"(1, 3)"
D02107,C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,0.4505068915844373,[C][C@H1][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,416.8720000000002,88.49000000000001,4.483500000000002,30,O=c1c2ccccc2cc(CNc2ncnc3[nH]cnc23)n1-c1ccccc1,O=c1c2ccccc2cc(CNc2ncnc3[nH]cnc23)n1-c1ccccc1,0.4505068915844373,1,3,"(1, 3)"
D02111,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,0.157482219185411,[C][O][C][=C][C][=C][C][Branch2][Branch1][S][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C@H1][Branch1][#Branch2][N][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][Ring1][=O][=C][Ring2][Ring2][#Branch2][F],COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,631.5980000000003,102.56,5.535020000000003,45,O=c1c(-c2ccccc2)cn(Cc2ccccc2)c(=O)n1CCc1ccccc1,O=c1c(-c2ccccc2)cn(Cc2ccccc2)c(=O)n1CCc1ccccc1,0.157482219185411,0,4,"(0, 4)"
D02115,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,0.2961647366588534,[O][=C][Branch2][Ring2][O][N][C][=N][C][Branch1][O][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][S][Ring2][Ring1][#Branch1][C][=C][N][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring1][S],O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,649.6700000000003,101.90000000000002,6.581400000000007,42,O=C(Nc1nc(-c2cccs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(N2CCCCC2)nc1,O=C(Nc1nc(-c2cccs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(N2CCCCC2)nc1,0.2961647366588534,0,4,"(0, 4)"
D02118,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC,0.2562259896707899,[C][O][C][=C][C][Branch2][Branch1][#Branch1][N][C][=N][C][=C][Branch1][C][F][C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][Ring1][S][=N][Ring2][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Ring2][O][C],COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC,580.4660000000002,186.71999999999997,3.094500000000001,40,O=C1COc2ccc(Nc3ccnc(Nc4ccccc4)n3)nc2N1,O=C1COc2ccc(Nc3ccnc(Nc4ccccc4)n3)nc2N1,0.2562259896707899,0,4,"(0, 4)"
D02121,O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1,0.6368222948475758,[O][=C][Branch2][Ring1][N][N][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][=C][C@@H1][Branch1][Branch2][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][C@@H1][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1,376.334,66.48,2.4033000000000007,27,O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccccc1,O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccccc1,0.6368222948475758,3,2,"(3, 2)"
D02128,O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1,0.6857461575224179,[O][=C][Branch1][C][O][C][C@@H1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][B][Branch1][C][O][O][Ring1][S],O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1,297.141,95.86000000000001,0.4487999999999997,20,O=C(Cc1cccs1)N[C@@H]1BOCCC1,O=C(Cc1cccs1)N[C@@H]1BOCCC1,0.6857461575224179,3,1,"(3, 1)"
D02131,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,0.4281496579360725,[C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch2][Ring2][#Branch1][N][C][=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][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][#C][N][C][C][C][O][C][C][Ring1][=Branch1],CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,552.7240000000003,121.10999999999999,2.6972000000000014,40,c1cc(N2CCC(N3CCNCC3)CC2)ccc1Nc1cncc(NC2CCOCC2)n1,c1cc(N2CCC(N3CCNCC3)CC2)ccc1Nc1cncc(NC2CCOCC2)n1,0.4281496579360725,1,4,"(1, 4)"
D02137,CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1,0.2598475664508193,[C][C][Branch1][C][C][O][C][C@@H1][Branch2][Ring2][N][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring2][Ring1],CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1,509.60000000000036,127.82000000000001,0.6850000000000034,36,O=C(CCc1ccc(OCCCNCCNC(=O)N2CCOCC2)cc1)OC[C@@H]1COCO1,O=C(CCc1ccc(OCCCNCCNC(=O)N2CCOCC2)cc1)OC[C@@H]1COCO1,0.2598475664508193,0,4,"(0, 4)"
D02141,CC1=NN(c2ccccc2)C(=O)C1,0.6385441833835215,[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N],CC1=NN(c2ccccc2)C(=O)C1,174.20299999999995,32.67,1.7992,13,O=C1CC=NN1c1ccccc1,O=C1CC=NN1c1ccccc1,0.6385441833835215,3,0,"(3, 0)"
D02144,CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1,0.4777865565414021,[C][S][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][=C][Ring1][P],CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1,279.32099999999997,70.19,2.629200000000001,19,c1ccc(OCc2ncc[nH]2)cc1,c1ccc(OCc2ncc[nH]2)cc1,0.4777865565414021,1,1,"(1, 1)"
D02147,CN1CCOC(c2ccccc2)c2ccccc2C1,0.7733298315151294,[C][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C],CN1CCOC(c2ccccc2)c2ccccc2C1,253.345,12.47,3.238000000000002,19,c1ccc(C2OCCNCc3ccccc32)cc1,c1ccc(C2OCCNCc3ccccc32)cc1,0.7733298315151294,4,1,"(4, 1)"
D02151,[H][C@]12CC[C@]([H])(O1)[C@]1(C)C(=O)OC(=O)[C@@]12C,0.4212459594629734,[H][C@][C][C][C@][Branch1][C][H][Branch1][Ring2][O][Ring1][=Branch1][C@][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C@@][Ring1][Branch2][Ring1][=C][C],C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1,196.20199999999997,52.60000000000001,0.6436,14,O=C1OC(=O)C2C1[C@@H]1CC[C@H]2O1,O=C1OC(=O)C2C1[C@@H]1CC[C@H]2O1,0.4212459594629734,1,0,"(1, 0)"
D02154,CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21,0.3485928850006271,[C][O][C@@][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][C@@H1][Ring1][#Branch2][Ring2][Ring1][=Branch2],CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21,414.4610000000001,133.23999999999998,0.5220999999999996,27,O=C(Cc1ccsc1)NC1C(=O)N2CCS[C@H]12,O=C(Cc1ccsc1)NC1C(=O)N2CCS[C@H]12,0.3485928850006271,1,3,"(1, 3)"
D02158,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,0.5477029671920374,[O][=C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][=Branch1][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],O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,348.3810000000001,128.28,-1.142399999999997,23,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2,0.5477029671920374,2,2,"(2, 2)"
D02163,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,0.1336043753673922,[C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][Ring2][Branch2][Ring2][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][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][Ring2][Ring2][#Branch2],C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,642.7390000000004,215.82999999999998,-0.1965999999999966,45,C=C1C[C@@]23CC[C@@H]4CCCCC4[C@@H]2CC[C@]1(O[C@@H]1OCCC[C@H]1O[C@H]1CCCCO1)C3,C=C1C[C@@]23CC[C@@H]4CCCCC4[C@@H]2CC[C@]1(O[C@@H]1OCCC[C@H]1O[C@H]1CCCCO1)C3,0.1336043753673922,0,4,"(0, 4)"
D02168,O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1,0.5736486979324414,[O][=S][=Branch1][C][=O][C][C][N][Branch1][S][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Ring1][Branch2][C][N][Ring1][S],O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1,284.363,98.82000000000001,-2.6710999999999965,17,O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1,O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1,0.5736486979324414,2,1,"(2, 1)"
D02172,N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1,0.7270325196238641,[N][#C][C][Branch2][Ring1][N][C][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1,430.5960000000001,73.36,3.6921800000000013,32,c1ccc(C(CCN2CCC(N3CCCCC3)CC2)c2ccccc2)cc1,c1ccc(C(CCN2CCC(N3CCCCC3)CC2)c2ccccc2)cc1,0.7270325196238641,3,3,"(3, 3)"
D02176,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,0.5234372068442692,[C][N][Branch1][N][C][=N][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,432.5030000000002,70.05000000000001,3.412200000000002,32,O=c1ccnc(NC2CCN(c3nc4ccccc4n3Cc3ccccc3)CC2)[nH]1,O=c1ccnc(NC2CCN(c3nc4ccccc4n3Cc3ccccc3)CC2)[nH]1,0.5234372068442692,2,3,"(2, 3)"
D02180,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3,0.7429659635918743,[N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C@][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@H1][Branch1][Ring2][C][Ring1][=C][C@][Ring1][O][Branch1][C][O][C][C][C][=Branch1][C][=O][C][Ring1][P],NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3,370.4490000000002,103.86000000000001,1.2533999999999996,27,O=C1CCC2[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1,O=C1CCC2[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1,0.7429659635918743,3,2,"(3, 2)"
D02183,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1,0.4978672672389257,[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][Cl][C][=C][Ring1][O][C][=C][N][=C][Branch1][O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=C][Ring1][P],O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1,449.8450000000002,103.37,3.462900000000001,31,O=C(Nc1ccccc1)c1cnc(N2CCCC2)c(-c2ccn[nH]2)c1,O=C(Nc1ccccc1)c1cnc(N2CCCC2)c(-c2ccn[nH]2)c1,0.4978672672389257,2,3,"(2, 3)"
D02187,CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,0.3666741867033797,[C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,421.49700000000007,90.9,4.549300000000003,31,O=C(Nc1ccccc1)OCc1ccc2ccccc2c1,O=C(Nc1ccccc1)OCc1ccc2ccccc2c1,0.3666741867033797,1,3,"(1, 3)"
D02197,O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,0.6551915267194444,[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl],O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,343.21299999999997,41.99,5.307700000000002,23,O=C(Nc1ccccc1-c1ccccc1)c1cccnc1,O=C(Nc1ccccc1-c1ccccc1)c1cccnc1,0.6551915267194444,3,2,"(3, 2)"
D02203,O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1,0.650960246093052,[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][P][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1,381.4510000000002,58.36,4.181000000000004,28,O=C(CCCN1CCC(n2cnc3ccccc32)CC1)c1ccccc1,O=C(CCCN1CCC(n2cnc3ccccc32)CC1)c1ccccc1,0.650960246093052,3,2,"(3, 2)"
D02206,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,0.3855428910346651,[C][C][N][Branch2][Branch1][=Branch2][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][=C][Ring2][Ring1][S][C][C][C][C][O][C][C][Ring1][=Branch1],CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,572.75,86.9,4.734660000000003,42,O=C(NCc1ccc[nH]c1=O)c1cc(NC2CCOCC2)cc(-c2ccc(CN3CCOCC3)cc2)c1,O=C(NCc1ccc[nH]c1=O)c1cc(NC2CCOCC2)cc(-c2ccc(CN3CCOCC3)cc2)c1,0.3855428910346651,1,4,"(1, 4)"
D02210,[H]c1noc(C2([H])C([H])([H])C2([H])[H])c1C(=O)c1c([H])c([H])c(C(F)(F)F)c([H])c1S(=O)(=O)C([H])([H])[H],0.7836641612925006,[H][C][=N][O][C][Branch2][Ring1][Ring1][C][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][C][Ring1][=Branch1][Branch1][C][H][H][=C][Ring1][=N][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][H],CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,359.3250000000001,77.24,3.205300000000002,24,O=C(c1ccccc1)c1cnoc1C1CC1,O=C(c1ccccc1)c1cnoc1C1CC1,0.7836641612925006,4,2,"(4, 2)"
D02217,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,0.466457655707693,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=C][C][=C][Branch2][Ring1][C][C][C][=C][NH1][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=N][Ring1][P][C][=N][Ring2][Ring1][=Branch2],FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,417.82200000000006,66.49000000000001,5.228000000000002,29,c1cncc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)c1,c1cncc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)c1,0.466457655707693,1,3,"(1, 3)"
D02221,CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O,0.1538534475464151,[C][C][Branch1][C][C][Branch1][C][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@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=O],CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O,474.56500000000017,144.89999999999998,1.8447999999999996,35,O=C(CCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12,O=C(CCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12,0.1538534475464151,0,3,"(0, 3)"
D02236,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,0.428514838683191,[O][=C][C][=C][C][=C][C][Branch2][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][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch1],O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,340.2840000000001,149.82,-1.322700000000001,24,O=c1ccc2cc(O[C@H]3CCCCO3)ccc2o1,O=c1ccc2cc(O[C@H]3CCCCO3)ccc2o1,0.428514838683191,1,2,"(1, 2)"
D02241,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,0.7159433152147233,[C][C@H1][Branch1][#C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O],C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,429.56300000000016,74.68,4.042500000000002,29,O=C(SCCC(=O)N1CC[C@H](Sc2ccccc2)C1)c1ccccc1,O=C(SCCC(=O)N1CC[C@H](Sc2ccccc2)C1)c1ccccc1,0.7159433152147233,3,3,"(3, 3)"
D02248,N=C(N)NCC1COc2ccccc2O1,0.4813416027550089,[N][=C][Branch1][C][N][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],N=C(N)NCC1COc2ccccc2O1,207.233,80.36000000000001,0.3094699999999997,15,c1ccc2c(c1)OCCO2,c1ccc2c(c1)OCCO2,0.4813416027550089,1,0,"(1, 0)"
D02255,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,0.870763155680302,[C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,295.386,26.79,2.976300000000001,22,O=C1Nc2ccccc2Nc2ccccc21,O=C1Nc2ccccc2Nc2ccccc21,0.870763155680302,4,1,"(4, 1)"
D02262,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.5810257107632804,[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C],O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,403.4410000000001,125.46,2.894400000000001,27,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1,0.5810257107632804,2,3,"(2, 3)"
D02279,CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1,0.5052227369025708,[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][#Branch2][C][C][N][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1],CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1,361.4380000000001,68.98,2.927620000000002,26,O=c1ccc2ccccc2o1,O=c1ccc2ccccc2o1,0.5052227369025708,2,2,"(2, 2)"
D02283,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,0.5919086002855983,[C][N][C][C][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][C][Ring2][Ring1][Ring2],CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,293.4350000000001,3.24,4.678700000000004,21,c1ccc2c(c1)Sc1ccccc1C2=C1CCNCC1,c1ccc2c(c1)Sc1ccccc1C2=C1CCNCC1,0.5919086002855983,2,1,"(2, 1)"
D02303,NC(=O)N/N=C1\C=Cc2ccccc2C1=O,0.6824359772313198,[N][C][=Branch1][C][=O][N][/N][=C][\C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],NC(=O)N/N=C1\C=Cc2ccccc2C1=O,215.212,84.55000000000001,0.9204000000000003,16,N=C1C=Cc2ccccc2C1=O,N=C1C=Cc2ccccc2C1=O,0.6824359772313198,3,0,"(3, 0)"
D02307,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,0.7160780584944451,[C][N+1][Branch1][C][C][C][C][C][=Branch2][Ring1][Ring2][=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[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,278.4190000000001,0.0,4.358700000000004,21,c1ccc(C(=C2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=C2CC[NH2+]CC2)c2ccccc2)cc1,0.7160780584944451,3,1,"(3, 1)"
D02313,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.4140559157228083,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=N][C][C][C][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][Branch2],Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,491.6260000000002,35.580000000000005,5.750040000000006,36,O=C(CN1CCN(CCCC(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1,O=C(CN1CCN(CCCC(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1,0.4140559157228083,1,4,"(1, 4)"
D02322,COc1ccc(-c2cc(=S)ss2)cc1,0.5740727696463919,[C][O][C][=C][C][=C][Branch1][O][C][=C][C][=Branch1][C][=S][S][S][Ring1][=Branch1][C][=C][Ring1][N],COc1ccc(-c2cc(=S)ss2)cc1,240.374,9.23,4.214690000000002,14,S=c1cc(-c2ccccc2)ss1,S=c1cc(-c2ccccc2)ss1,0.5740727696463919,2,1,"(2, 1)"
D02330,[H][C@@]12CN(C(=O)[C@]([H])(C(C)(C)C)NC(=O)O[C@]3([H])CCC[C@@]3([H])OC/C=C/C(F)(F)c3nc4ccccc4nc3O1)[C@]([H])(C(=O)N[C@]1(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]1C(F)F)C2,0.2826248744385246,[H][C@@][C][N][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C@][Branch1][C][H][C][C][C][C@@][Ring1][=Branch1][Branch1][C][H][O][C][/C][=C][/C][Branch1][C][F][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][Ring2][Ring2][Branch2][C@][Branch1][C][H][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][C@H1][Ring1][=N][C][Branch1][C][F][F][C][Ring2][Branch1][=C],CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O,838.8779999999998,195.22,3.8568000000000016,58,O=C1NCC(=O)N2C[C@@H](C[C@H]2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2)Oc2nc3ccccc3nc2C/C=C/CO[C@@H]2CCC[C@H]2O1,O=C1NCC(=O)N2C[C@@H](C[C@H]2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2)Oc2nc3ccccc3nc2C/C=C/CO[C@@H]2CCC[C@H]2O1,0.2826248744385246,0,4,"(0, 4)"
D02339,Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1,0.3283219276191089,[Cl][C][=C][C][=C][C][Branch2][Ring2][N][N][C][C][N][Branch2][Ring1][S][C][C][C][N][C][C][N][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch2][=C][C][=N][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2],Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1,535.5230000000003,38.74,5.4241000000000055,37,c1ccc2c(N3CCN(CCCN4CCN(c5ccnc6ccccc56)CC4)CC3)ccnc2c1,c1ccc2c(N3CCN(CCCN4CCN(c5ccnc6ccccc56)CC4)CC3)ccnc2c1,0.3283219276191089,1,4,"(1, 4)"
D02346,[H][C@@]12CC[C@]([H])(O)[C@@]1(C)CC[C@]1([H])c3ccc(OC(=O)c4ccccc4)cc3CC[C@@]21[H],0.5842361578235644,[H][C@@][C][C][C@][Branch1][C][H][Branch1][C][O][C@@][Ring1][#Branch1][Branch1][C][C][C][C][C@][Branch1][C][H][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C@@][Ring2][Ring1][=C][Ring2][Ring1][Ring2][H],C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,376.4960000000002,46.53,5.122800000000005,28,O=C(Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21)c1ccccc1,O=C(Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21)c1ccccc1,0.5842361578235644,2,2,"(2, 2)"
D02372,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.1830334778926813,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch2][N][C][C][N+1][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][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],Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,688.6060000000004,106.03,5.736620000000006,47,O=C(Cc1ccccc1)Nc1cnc(N2CC[NH2+]CC2)cc1-c1ccccc1,O=C(Cc1ccccc1)Nc1cnc(N2CC[NH2+]CC2)cc1-c1ccccc1,0.1830334778926813,0,4,"(0, 4)"
D02379,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,0.689246342446574,[C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O],CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,340.4190000000001,43.519999999999996,3.567700000000002,25,c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,0.689246342446574,3,2,"(3, 2)"
D02397,CC12CCC(CC1=O)C2(C)C,0.5206310184558879,[C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C],CC12CCC(CC1=O)C2(C)C,152.237,17.07,2.401700000000001,11,O=C1CC2CCC1C2,O=C1CC2CCC1C2,0.5206310184558879,2,0,"(2, 0)"
D02418,c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1,0.7968926936786368,[C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1,266.3879999999999,24.06,5.174800000000004,20,c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1,c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1,0.7968926936786368,4,1,"(4, 1)"
D02422,c1ccc2sc(SNC3CCCCC3)nc2c1,0.8399410248536084,[C][=C][C][=C][S][C][Branch1][O][S][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring1][P],c1ccc2sc(SNC3CCCCC3)nc2c1,264.4189999999999,24.92,4.2257000000000025,17,c1ccc2sc(SNC3CCCCC3)nc2c1,c1ccc2sc(SNC3CCCCC3)nc2c1,0.8399410248536084,4,1,"(4, 1)"
D02425,CCN(CCO)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(C)c1,0.4727625204321104,[C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][P][/N][=N][/C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][Branch1][C][C][=C][Ring1][P],CCN(CCO)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(C)c1,335.38900000000007,104.22,3.593720000000002,23,c1ccc(/N=N/c2nccs2)cc1,c1ccc(/N=N/c2nccs2)cc1,0.4727625204321104,1,2,"(1, 2)"
D02472,C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O,0.0215464053386892,[C][C@@H1][Branch1][C][O][C@H1][Branch2][O][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][S][S][C][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][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][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][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][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][Ring2][#Branch1][#Branch2][C][=Branch1][C][=O][O],C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O,1435.6480000000004,497.45999999999987,-3.37460000000003,100,O=C1CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCNCCNCCNCC2)CSSCCN1,O=C1CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCNCCNCCNCC2)CSSCCN1,0.0215464053386892,0,4,"(0, 4)"
D02481,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,0.5308831591970273,[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,401.41800000000006,81.7,3.8237000000000023,30,O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1,O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1,0.5308831591970273,2,3,"(2, 3)"
D02499,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)c3cccc(S(=O)(=O)O)c3)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C,0.3543114565983498,[H][C@@][C][C@@H1][Branch1][C][C][C@][Branch1][C][O][Branch2][Ring1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][C@@][Ring2][Ring1][#Branch1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C@@][Ring2][Ring1][=C][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][=N][C],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1,576.6390000000005,155.26999999999998,3.007100000000001,40,O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C(C(=O)COC(=O)c3ccccc3)CC[C@H]21,O=C1C=CC2C(=C1)CC[C@@H]1C2CCC2C(C(=O)COC(=O)c3ccccc3)CC[C@H]21,0.3543114565983498,1,4,"(1, 4)"
D02508,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,0.7943028550339225,[C][C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,251.72100000000003,79.99999999999999,1.5255000000000003,17,C1=NC=NCN1c1ccccc1,C1=NC=NCN1c1ccccc1,0.7943028550339225,4,1,"(4, 1)"
D02513,O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,0.6714427615145171,[O][=C][Branch2][Ring2][=N][N][C][N][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][Ring1][#C][N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][Branch2][C][C][C][Ring1][Ring1],O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,425.5140000000002,96.67,1.9751999999999998,30,O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,0.6714427615145171,3,3,"(3, 3)"
D02516,[H][C@]1([C@H](O)c2ccccc2)CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4nccc(=O)n43)cc2)N1,0.5433932096189031,[H][C@][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][P],O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21,444.53500000000014,96.25,2.766000000000001,33,O=C(Nc1ccc(C[C@@H]2CC[C@H](Cc3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21,O=C(Nc1ccc(C[C@@H]2CC[C@H](Cc3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21,0.5433932096189031,2,3,"(2, 3)"
D02521,CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1,0.8348104206667458,[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch2][Ring1][C][N][Branch1][C][C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C],CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1,323.4220000000001,90.97999999999999,1.2544999999999995,22,c1nc(NC2CCC2)c2cc[nH]c2n1,c1nc(NC2CCC2)c2cc[nH]c2n1,0.8348104206667458,4,2,"(4, 2)"
D02524,Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F,0.2897436215275152,[C][C][=C][C][=C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][F][C@H1][Ring1][S][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring2][Branch1][C][Branch1][C][F][Branch1][C][F][F],Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F,581.6540000000003,61.440000000000005,8.048040000000006,42,O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2)[C@H]1c1ccc(NC2CCCC2)cc1,O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2)[C@H]1c1ccc(NC2CCCC2)cc1,0.2897436215275152,0,4,"(0, 4)"
D02528,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,0.2989262390394097,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][=N],CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,520.6150000000001,119.31,3.416900000000002,37,O=S(=O)(c1cccnc1)N(Cc1ccc(-n2cccn2)cc1)Cc1ccccn1,O=S(=O)(c1cccnc1)N(Cc1ccc(-n2cccn2)cc1)Cc1ccccn1,0.2989262390394097,0,4,"(0, 4)"
D02531,CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21,0.5716360700489861,[C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][=C][Branch1][C][F][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][F][C][C][=C][N][=C][NH1][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Ring1][N][=C][Ring1][S][Ring2][Ring1][P],CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21,487.5070000000004,83.16,3.6570000000000027,35,O=C1Nc2c(cnc3[nH]c(CN4CCOCC4)cc23)CN1c1ccccc1,O=C1Nc2c(cnc3[nH]c(CN4CCOCC4)cc23)CN1c1ccccc1,0.5716360700489861,2,4,"(2, 4)"
D02534,C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1,0.5081726960704563,[C][=C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring2][#Branch1][N][N][=C][Branch2][Ring1][Ring1][C][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O],C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1,418.4570000000002,108.39,1.7849,31,C(#Cc1nn([C@H]2CCNC2)c2ncncc12)c1ccccc1,C(#Cc1nn([C@H]2CCNC2)c2ncncc12)c1ccccc1,0.5081726960704563,2,3,"(2, 3)"
D02537,C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O,0.7821172446052609,[C][C@H1][Branch2][Ring2][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][F][F][N][=C][Ring1][=C][Ring2][Ring1][Ring2][C][Branch1][C][N][=O],C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O,407.37700000000007,111.71000000000001,1.8184999999999996,29,O=C1OCCN1c1cn2c(n1)-c1ccccc1OCC2,O=C1OCCN1c1cn2c(n1)-c1ccccc1OCC2,0.7821172446052609,4,3,"(4, 3)"
D02541,CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12,0.272418296715661,[C][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][N][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][Ring1][Ring1][=N],CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12,580.418,122.97000000000001,3.7395200000000015,38,O=C(Nc1ccccn1)[C@@H]1CCCN1C(=O)Cn1ncc2cc(-c3cncnc3)ccc21,O=C(Nc1ccccn1)[C@@H]1CCCN1C(=O)Cn1ncc2cc(-c3cncnc3)ccc21,0.272418296715661,0,4,"(0, 4)"
D02544,Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C,0.4131104469248584,[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][C][Branch2][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=C][N][=C][Ring2][Ring1][Ring2][N][C][C@@H1][Branch1][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C],Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C,597.664,124.24000000000001,4.020020000000003,41,O=C(NS(=O)(=O)c1cn[nH]c1)c1ccc(-n2cccn2)nc1N1CCCC1,O=C(NS(=O)(=O)c1cn[nH]c1)c1ccc(-n2cccn2)nc1N1CCCC1,0.4131104469248584,1,4,"(1, 4)"
D02549,O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,0.3343114829794361,[O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][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][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][=N],O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,418.39800000000014,167.91,-0.8912000000000002,30,O=C1c2ccccc2C([C@H]2CCCCO2)c2ccccc21,O=C1c2ccccc2C([C@H]2CCCCO2)c2ccccc21,0.3343114829794361,1,3,"(1, 3)"
D02559,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,0.3590679168093468,[C][=C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][=Branch1][C][=N][C][=Branch1][C][=O][N][Branch1][P][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][=N][C][Branch1][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][F][=C][Branch1][C][F][C][=C][Ring2][Ring1][=C][Ring1][#C][C@@H1][Branch1][C][C][C][Ring2][Ring2][Branch1],C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,560.6050000000001,104.45000000000002,4.4814200000000035,41,O=c1nc(N2CCNCC2)c2ccc(-c3ccccc3)nc2n1-c1cccnc1,O=c1nc(N2CCNCC2)c2ccc(-c3ccccc3)nc2n1-c1cccnc1,0.3590679168093468,1,4,"(1, 4)"
D02567,[H][C@@]12C[C@]1([H])c1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(CC(F)(F)F)c34)c1C2(F)F,0.1009704019955641,[H][C@@][C][C@][Ring1][Ring1][Branch1][C][H][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch2][#Branch1][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][C][Branch2][Ring1][C][C][#C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=Ring1][#C][C][=Ring2][Branch1][#Branch2][C][Ring2][Branch1][#C][Branch1][C][F][F],CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O,968.296,157.94,7.662800000000007,64,O=C(Cn1ncc2c1C[C@@H]1C[C@H]21)N[C@@H](Cc1ccccc1)c1ncccc1-c1cccc2cn[nH]c12,O=C(Cn1ncc2c1C[C@@H]1C[C@H]21)N[C@@H](Cc1ccccc1)c1ncccc1-c1cccc2cn[nH]c12,0.1009704019955641,0,4,"(0, 4)"
D02573,O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,0.4846019873490331,[O][=C][N][C@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F],O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,268.216,102.26,-1.5664999999999996,18,O=C1NCCCN1[C@H]1CCCO1,O=C1NCCCN1[C@H]1CCCO1,0.4846019873490331,1,1,"(1, 1)"
D02587,CN(C)CCN(Cc1ccsc1)c1ccccn1,0.7967911857797699,[C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],CN(C)CCN(Cc1ccsc1)c1ccccn1,261.394,19.37,2.7113000000000005,18,c1ccc(NCc2ccsc2)nc1,c1ccc(NCc2ccsc2)nc1,0.7967911857797699,4,1,"(4, 1)"
D02593,CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1,0.5649665871250638,[C][C][O][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][C][C][NH1][C][=C][C][Ring1][N][=Ring1][Branch1][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring2][Ring1][N],CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1,422.5250000000002,74.79,4.925320000000004,31,c1ccc([C@@H]2CCCCN2Cc2cccc3[nH]ccc23)cc1,c1ccc([C@@H]2CCCCN2Cc2cccc3[nH]ccc23)cc1,0.5649665871250638,2,3,"(2, 3)"
D02596,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O,0.2056443089092152,[C][C][C][C][C][Branch1][Branch1][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=C][C][=C][Branch1][S][C][N+1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][C@H1][Ring2][Ring2][O][O],CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O,674.9720000000001,70.08,6.624500000000008,48,O=S1(=O)CCC[C@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)c2ccccc21,O=S1(=O)CCC[C@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)c2ccccc21,0.2056443089092152,0,4,"(0, 4)"
D02599,C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,0.7561838271258684,[C][C@H1][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][Ring1][=Branch2][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O],C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,354.797,90.68,2.9249800000000006,25,O=c1[nH]c2ccccc2cc1CNc1ccc[nH]c1=O,O=c1[nH]c2ccccc2cc1CNc1ccc[nH]c1=O,0.7561838271258684,4,2,"(4, 2)"
D02602,[H][C@]12SC(S[C@H]3CC[S@@+]([O-])C3)=C(C(=O)OCOC(=O)C(CC)CC)N1C(=O)[C@]2([H])[C@@H](C)O,0.2295727252254729,[H][C@][S][C][Branch1][N][S][C@H1][C][C][S@@+1][Branch1][C][O-1][C][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C@][Ring2][Ring1][O][Branch1][C][H][C@@H1][Branch1][C][C][O],CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S@@+]([O-])C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12,477.6260000000002,116.2,1.8019000000000003,30,O=C1C[C@H]2SC(S[C@H]3CC[SH+]C3)=CN12,O=C1C[C@H]2SC(S[C@H]3CC[SH+]C3)=CN12,0.2295727252254729,0,3,"(0, 3)"
D02608,[H][C@]1([C@H](C(=O)OC)c2ccccc2)CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)[O-])c1,0.3534644741314993,[H][C@][Branch2][Ring1][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][P][C][=Branch1][C][=O][O][C][N+1][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][=C][Ring1][#C],COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)[O-])c1,499.5200000000002,149.18,-0.279899999999998,36,O=C(OC[n+]1ccccc1)N1CCCC[C@@H]1Cc1ccccc1,O=C(OC[n+]1ccccc1)N1CCCC[C@@H]1Cc1ccccc1,0.3534644741314993,1,4,"(1, 4)"
D02613,CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O,0.4837242090168431,[C][C][=C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][N][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring1][=C][C][Branch1][C][N][=O],CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O,277.25800000000004,130.24,-1.3591999999999989,18,O=C1N[C@@H]2C=CCN1C2,O=C1N[C@@H]2C=CCN1C2,0.4837242090168431,1,1,"(1, 1)"
D02618,CCNCc1nc2c(O)c(Cl)cc(Cl)c2c(=O)n1C,0.9104522664220828,[C][C][N][C][C][=N][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][=C][C],CCNCc1nc2c(O)c(Cl)cc(Cl)c2c(=O)n1C,302.16100000000006,67.15,2.0553999999999997,19,O=c1[nH]cnc2ccccc12,O=c1[nH]cnc2ccccc12,0.9104522664220828,4,1,"(4, 1)"
D02622,CCCCCCCCCCCCN1CCCCCC1=O,0.4699221219535736,[C][C][C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O],CCCCCCCCCCCCN1CCCCCC1=O,281.4839999999999,20.310000000000002,5.309900000000005,20,O=C1CCCCCN1,O=C1CCCCCN1,0.4699221219535736,1,1,"(1, 1)"
D02629,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,0.381630033224148,[C][C][N][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][P][C][C][N][Branch2][Ring1][=Branch1][C][C@H1][C][C][C@H1][Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][C][Branch1][C][C][C],CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,630.831,107.97,4.678800000000004,44,c1ccc(Oc2cncnc2N2CC3(CCN(CC4CCCCC4)CC3)C2)cc1,c1ccc(Oc2cncnc2N2CC3(CCN(CC4CCCCC4)CC3)C2)cc1,0.381630033224148,1,4,"(1, 4)"
D02633,Nc1ccnc(N)[n+]1[O-],0.3399122855065152,[N][C][=C][C][=N][C][Branch1][C][N][=N+1][Ring1][#Branch1][O-1],Nc1ccnc(N)[n+]1[O-],126.11900000000001,91.86999999999999,-1.1206,9,c1cnc[nH+]c1,c1cnc[nH+]c1,0.3399122855065152,1,0,"(1, 0)"
D02636,[H][C@]12C[C@@H](OC(=O)c3ccccc3)C=C[C@]13CCN(C)Cc1ccc(OC)c(c13)O2,0.5896396812689976,[H][C@][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C@][Ring1][#C][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][=Branch1][=C][Ring1][Branch2][Ring1][=C][O][Ring2][Ring1][=N],COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccccc4)C=C[C@@]31CCN(C)C2,391.46700000000016,48.00000000000001,3.7150000000000025,29,O=C(O[C@H]1C=C[C@@]23CCNCc4cccc(c42)O[C@H]3C1)c1ccccc1,O=C(O[C@H]1C=C[C@@]23CCNCc4cccc(c42)O[C@H]3C1)c1ccccc1,0.5896396812689976,2,3,"(2, 3)"