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591911991567c6baec4d0a5e267a662ef86de656
embedding_atlas/data/splits_v2/split_val.csv
lingyuzeng 8b3b8508b9 first commit
2025-09-22 20:06:39 +08:00

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1idsmilesQEDselfiesSMILESMWTPSALogPHeavyAtomsScaffoldGroupKeyqedQED_binMW_binStrata
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5D01025[H][C@]12CCCCC[C@](C)(c3cc(O)ccc3C1)[C@H]2N0.737432970307892[H][C@][C][C][C][C][C][C@][Branch1][C][C][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][S][C@H1][Ring1][P][N]C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N245.36646.253.11360000000000118c1ccc2c(c1)C[C@@H]1CCCCCC2C1c1ccc2c(c1)C[C@@H]1CCCCCC2C10.73743297030789231(3, 1)
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8D01041COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC20.0230912398641023[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N+1][Branch1][C][C][Branch2][=Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][/C][=C][/C][C][C][=Branch1][C][=O][O][C][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring1][#C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][Ring2][=Branch1][=Branch1]COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC21029.2779999999996144.99.02900000000000574O=C(CC/C=C/CCC(=O)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc1)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc1O=C(CC/C=C/CCC(=O)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc1)OCCC[NH+]1CCc2ccccc2[C@H]1Cc1ccccc10.023091239864102304(0, 4)
9D01045NC1=NC(=O)C(c2ccccc2)O10.6809458251088377[N][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N]NC1=NC(=O)C(c2ccccc2)O1176.1749999999999864.679999999999990.599200000000000113O=C1N=COC1c1ccccc1O=C1N=COC1c1ccccc10.680945825108837730(3, 0)
10D01054CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc210.6542213588943052[C][N][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C]CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21315.8693.245.18800000000000421C=C1c2ccccc2Sc2ccccc21C=C1c2ccccc2Sc2ccccc210.654221358894305232(3, 2)
11D01062Cc1cc(C(=O)NNCc2ccccc2)no10.7807773221849421[C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][S]Cc1cc(C(=O)NNCc2ccccc2)no1231.2550000000000267.161.417619999999999717O=C(NNCc1ccccc1)c1ccon1O=C(NNCc1ccccc1)c1ccon10.780777322184942140(4, 0)
12D01070[H][C@@]12C(=O)CC[C@]13CC[C@@H](C)[C@@]2(C)[C@H](OC(=O)CS[C@@H]1C[C@H]2CC[C@@H](C1)N2C)C[C@@](C)(C=C)[C@@H](O)[C@@H]3C0.3968262654096404[H][C@@][C][=Branch1][C][=O][C][C][C@][Ring1][=Branch1][C][C][C@@H1][Branch1][C][C][C@@][Ring1][O][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][S][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][=C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][C]C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O517.776000000000466.845.25130000000000736O=C(CS[C@@H]1C[C@H]2CC[C@@H](C1)N2)O[C@@H]1CCCC[C@@]23CCCC1[C@@H]2C(=O)CC3O=C(CS[C@@H]1C[C@H]2CC[C@@H](C1)N2)O[C@@H]1CCCC[C@@]23CCCC1[C@@H]2C(=O)CC30.396826265409640414(1, 4)
13D01075CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O0.1999514521531543[C][C][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][N][=C][N][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@@H1][C][O][C@@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N][=O]CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O700.7910000000002115.699999999999994.57320000000000451O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccccc5)C4)cc3)CC2)cc1O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccccc5)C4)cc3)CC2)cc10.199951452153154304(0, 4)
14D01077Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O0.5842742137821719[C][C][=C][N][Branch1][#C][C@@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O]Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O242.23099999999997104.54999999999998-1.514279999999999217O=c1ccn([C@@H]2CCCO2)c(=O)[nH]1O=c1ccn([C@@H]2CCCO2)c(=O)[nH]10.584274213782171921(2, 1)
15D01085[H][C@@]1([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O0.0728474283778534[H][C@@][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][S][C][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][Ring2][=Branch1][Ring2][=O]CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O988.1789999999996362.50999999999993-2.50090000000001269O=C1CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCCSC[C@@H](C(=O)N2CCCC2)NC(=O)CN1O=C1CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCCSC[C@@H](C(=O)N2CCCC2)NC(=O)CN10.072847428377853404(0, 4)
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17D01101CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N10.751957676885389[C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][Ring1][S]CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1289.74399999999997101.289999999999990.878800000000000518O=C1NCNc2ccccc21O=C1NCNc2ccccc210.75195767688538941(4, 1)
18D01106[H][C@]12SCC(CSc3nnnn3C)=C(C(=O)O)N1C(=O)[C@]2(NC(=O)C1SC(=C(C(N)=O)C(=O)O)S1)OC0.0664166983265337[H][C@][S][C][C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][P][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring2][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=Branch1][=C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][S][Ring1][O][O][C]CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21575.6320000000002219.92999999999995-1.397499999999998436C=C1SC(C(=O)NC2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@H]23)S1C=C1SC(C(=O)NC2C(=O)N3C=C(CSc4nnn[nH]4)CS[C@H]23)S10.066416698326533704(0, 4)
19D01110[H][C@]12Cc3ccc(cc3)Oc3c(OC)c(OC)cc4c3[C@@]([H])(Cc3ccc(OC)c(c3)Oc3cc1c(cc3OC)CC[N+]2(C)C)[N+](C)(C)CC40.2136603529319946[H][C@][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C@@][Branch1][C][H][Branch2][Ring2][#Branch2][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][=C][C][Ring2][Ring2][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N+1][Ring2][Ring2][#Branch2][Branch1][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][S]COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3652.831999999999955.380000000000017.45160000000000948c1cc2cc(c1)Oc1ccc3c(c1)[C@H](Cc1ccc(cc1)Oc1cccc4c1[C@@H](C2)[NH2+]CC4)[NH2+]CC3c1cc2cc(c1)Oc1ccc3c(c1)[C@H](Cc1ccc(cc1)Oc1cccc4c1[C@@H](C2)[NH2+]CC4)[NH2+]CC30.213660352931994604(0, 4)
20D01112[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@@H](N5CC[N+](C)(C)CC5)C[C@@]34[H])[C@@]1(C)C[C@H](N1CC[N+](C)(C)CC1)[C@@H](OC(C)=O)C20.3620424161456094[H][C@@][C][C][C@][Branch1][C][H][C@][Branch1][C][H][Branch2][Ring2][#Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#C][N][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][C][H][C@@][Ring2][Ring1][=N][Branch1][C][C][C][C@H1][Branch1][#C][N][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring2][=C]CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1602.905000000000159.083.63350000000000643C1CN([C@@H]2CC[C@@H]3CC[C@H]4[C@@H]5C[C@H](N6CC[NH2+]CC6)CC5CC[C@@H]4C3C2)CC[NH2+]1C1CN([C@@H]2CC[C@@H]3CC[C@H]4[C@@H]5C[C@H](N6CC[NH2+]CC6)CC5CC[C@@H]4C3C2)CC[NH2+]10.362042416145609414(1, 4)
21D01117CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS20.5358568540176746[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][S][C][C][S][Ring1][#Branch2]CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2466.6250000000003495.940000000000012.390800000000000531O=C(CNCCCc1ccccc1)N1CCC2(C1)SCCS2O=C(CNCCCc1ccccc1)N1CCC2(C1)SCCS20.535856854017674623(2, 3)
22D01127[H][C@@]1(CS[C@@H]2CN3CCC2CC3)CN2C(=O)[C@H](Cc3ccc(N(C)C)cc3)N(C)C(=O)[C@]3([H])CCCN3C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC(=O)[C@H](c3ccccc3)NC(=O)[C@]2([H])CC1=O0.2139016389243514[H][C@@][Branch1][#C][C][S][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][C][H][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@][Ring2][Branch1][O][Branch1][C][H][C][C][Ring2][=Branch1][#Branch2][=O]CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O1022.2389999999991231.200000000000022.32350000000000973O=C(N[C@H]1COC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O)c1ccccn1O=C(N[C@H]1COC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O)c1ccccn10.213901638924351404(0, 4)
23D01135CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O0.7902868665254311[C][C][Branch1][C][C][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O361.8250000000000575.633.55450000000000125O=C(NCCc1ccccc1)c1ccccc1O=C(NCCc1ccccc1)c1ccccc10.790286866525431142(4, 2)
24D01145[H][C@]1(OC(=O)C(O)(c2cccs2)c2cccs2)C[C@@]2([H])[C@]3([H])O[C@]3([H])[C@@]([H])(C1)[N+]2(C)C0.4929850253985111[H][C@][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C@@][Branch1][C][H][C@][Branch1][C][H][O][C@][Ring1][Ring2][Branch1][C][H][C@@][Branch1][C][H][Branch1][Branch1][C][Ring2][Ring1][O][N+1][Ring1][O][Branch1][C][C][C]C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12392.522000000000159.062.345726O=C(O[C@H]1C[C@@H]2[NH2+][C@H](C1)[C@H]1O[C@H]12)C(c1cccs1)c1cccs1O=C(O[C@H]1C[C@@H]2[NH2+][C@H](C1)[C@H]1O[C@H]12)C(c1cccs1)c1cccs10.492985025398511113(1, 3)
25D01148[H][C@]12SCC=C(C(=O)O)N1C(=O)[C@H]2NC(=O)/C(=C\CC(=O)O)c1csc(N)n10.3718098097586124[H][C@][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][Ring1][N][N][C][=Branch1][C][=O][/C][=Branch1][Branch2][=C][\C][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1410.4330000000001162.92-0.048199999999999827C=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@H]12)c1cscn1C=C(C(=O)N[C@@H]1C(=O)N2C=CCS[C@H]12)c1cscn10.371809809758612413(1, 3)
26D01158C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n10.423119679276289[C][=C][C][N][C][=N][C][Branch1][Branch1][N][C][C][=C][=N][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][#C]C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1477.5630000000001669.210000000000014.25720000000000435c1ccc(C(c2ccccc2)N2CCN(c3ncncn3)CC2)cc1c1ccc(C(c2ccccc2)N2CCN(c3ncncn3)CC2)cc10.42311967927628913(1, 3)
27D01169O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N10.8791762540409916[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C]O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1316.1579999999999654.352.633600000000000419O=C1CN=C(c2ccccn2)c2ccccc2N1O=C1CN=C(c2ccccn2)c2ccccc2N10.879176254040991642(4, 2)
28D01182CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O10.7757860152597906[C][C][=C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch2]CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1368.820000000000149.850000000000013.28010000000000226O=C1CN2C(=O)C=COC2(c2ccccc2)c2ccccc2N1O=C1CN2C(=O)C=COC2(c2ccccc2)c2ccccc2N10.775786015259790642(4, 2)
29D01186O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc10.8131189816830356[O][=C][Branch1][=C][O][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1362.4730000000000732.783.86490000000000327O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc10.813118981683035642(4, 2)
30D01192CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c10.3131966868527805[C][C][Branch1][C][C][Branch2][Ring1][P][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C]CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1516.857000000000340.469.90829999999999535c1ccc(SCSc2ccccc2)cc1c1ccc(SCSc2ccccc2)cc10.313196686852780504(0, 4)
31D01198[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC10.2136547968679551[H][C][=Branch2][Ring2][#C][=N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][S][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][H][N][C][C][C][C][C][C][Ring1][#Branch1]CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C439.578000000000388.509999999999992.411630O=C1[C@@H](N=CN2CCCCCC2)[C@H]2SCCN12O=C1[C@@H](N=CN2CCCCCC2)[C@H]2SCCN120.213654796867955103(0, 3)
32D01202O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc10.5031628713401722[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][=Branch2]O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1373.3680000000001108.473.71070000000000128c1ccc(-c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1c1ccc(-c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc10.503162871340172222(2, 2)
33D01209CN1CCC2=C(C1)C(c1ccccc1)c1ccccc120.7517506781837711[C][N][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12261.368000000000053.243.921200000000003320c1ccc(C2C3=C(CCNC3)c3ccccc32)cc1c1ccc(C2C3=C(CCNC3)c3ccccc32)cc10.751750678183771141(4, 1)
34D01221C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O0.1395178432216247[C][C@@H1][O][C@@H1][Branch2][Branch1][=N][O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O]C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O610.5210000000004269.42999999999995-1.687100000000000343O=c1c(O[C@H]2CCC[C@@H](CO[C@H]3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12O=c1c(O[C@H]2CCC[C@@H](CO[C@H]3CCCCO3)O2)c(-c2ccccc2)oc2ccccc120.139517843221624704(0, 4)
35D01232[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@@H](O)C3CC3)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C0.5512651961830369[H][C@@][C][C][C@][Branch1][C][H][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C@@][Ring1][#C][Branch1][C][C][C][C][C][/C][Ring2][Ring1][Ring2][=C][\C][=C][\C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][=C]C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O412.614000000000360.695.09060000000000630C=C1CCCC/C1=C/C=C1\CCCC2[C@@H](C/C=C/CC3CC3)CC[C@@H]12C=C1CCCC/C1=C/C=C1\CCCC2[C@@H](C/C=C/CC3CC3)CC[C@@H]120.551265196183036923(2, 3)
36D01244NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc10.8451550160132962[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1362.40700000000004109.932.424700000000000525c1ccc(Oc2ccccc2N2CCCC2)cc1c1ccc(Oc2ccccc2N2CCCC2)cc10.845155016013296242(4, 2)
37D01268N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc10.2811975425163641[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1354.454118.23.27294000000000126c1ccc(OCCCCCCOc2ccccc2)cc1c1ccc(OCCCCCCOc2ccccc2)cc10.281197542516364102(0, 2)
38D01276Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc210.2093673295075925[C][C][=C][C][Branch1][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N+1][Ring1][O][C][C][C][C][C][C][C][C][C][C][N+1][=C][Branch1][C][C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N]Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21456.678000000000259.86.17024000000000734c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc210.209367329507592503(0, 3)
39D01288S=P(N1CC1)(N1CC1)N1CC10.4613795142561899[S][=P][Branch1][=Branch1][N][C][C][Ring1][Ring1][Branch1][=Branch1][N][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1]S=P(N1CC1)(N1CC1)N1CC1189.223999999999969.030.1577000000000001711S=P(N1CC1)(N1CC1)N1CC1S=P(N1CC1)(N1CC1)N1CC10.461379514256189910(1, 0)
40D01293COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O0.1847166095933294[C][O][C][=C][C][=C][Branch2][=Branch1][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2][O]COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O610.5650000000002234.28999999999996-1.156643O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@H]3CCC[C@@H](CO[C@H]4CCCCO4)O3)ccc21O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@H]3CCC[C@@H](CO[C@H]4CCCCO4)O3)ccc210.184716609593329404(0, 4)
41D01298Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O0.707921319770598[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O]Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O356.05740.465.86260000000000119c1ccc(Sc2ccccc2)cc1c1ccc(Sc2ccccc2)cc10.70792131977059832(3, 2)
42D01305O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc210.709067432457466[O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21318.3280000000000366.763.56010000000000224O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc210.70906743245746632(3, 2)
43D01309CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc10.8516726555149139[C][N][Branch1][C][C][C][/C][=C][Branch1][N][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1317.2299999999999616.1300000000000033.837400000000002419C=C(c1ccccc1)c1cccnc1C=C(c1ccccc1)c1cccnc10.851672655514913942(4, 2)
44D01314[H][C@@]12C=C(Cl)C3=CC(=O)[C@]4([H])C[C@]4([H])[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O0.6166116116190478[H][C@@][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][C][=O][C@][Branch1][C][H][C][C@][Ring1][Ring2][Branch1][C][H][C@][Ring1][#Branch2][Branch1][C][C][C@@][Ring1][S][Branch1][C][H][C][C][C@@][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][H][C][C][C@][Ring1][#Branch1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=O]CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C416.945000000000360.4400000000000054.60760000000000429O=C1C=C2C=C[C@H]3[C@@H]4CCCC4CC[C@@H]3C2[C@H]2C[C@@H]12O=C1C=C2C=C[C@H]3[C@@H]4CCCC4CC[C@@H]3C2[C@H]2C[C@@H]120.616611611619047823(2, 3)
45D01318C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C10.6875579142294287[C][N+1][Branch1][C][C][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2]C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1340.443000000000146.532.704500000000001225O=C(OC1CCC[NH2+]C1)C(c1ccccc1)c1ccccc1O=C(OC1CCC[NH2+]C1)C(c1ccccc1)c1ccccc10.687557914229428732(3, 2)
46D01322Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc120.651420729014751[C][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][=C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][Ring1][=N]Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12352.34600000000006108.750000000000012.855520000000000326c1ccc(Oc2ccc3ccncc3c2)cc1c1ccc(Oc2ccc3ccncc3c2)cc10.65142072901475132(3, 2)
47D01326[H][C@@]12C=C(C)C[C@@](N)(/C1=C/C)c1ccc(=O)[nH]c1C20.6835351502151038[H][C@@][C][=C][Branch1][C][C][C][C@@][Branch1][C][N][Branch1][=Branch1][/C][Ring1][Branch2][=C][/C][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][Ring2][Ring1][C]C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2242.3219999999999758.881.997518C=C1C2CC=C[C@H]1Cc1[nH]c(=O)ccc12C=C1C2CC=C[C@H]1Cc1[nH]c(=O)ccc120.683535150215103831(3, 1)
48D01329C[C@H]1CNCCc2ccc(Cl)cc210.6712914663019366[C][C@H1][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N]C[C@H]1CNCCc2ccc(Cl)cc21195.6929999999999812.032.58920000000000113c1ccc2c(c1)CCNCC2c1ccc2c(c1)CCNCC20.671291466301936630(3, 0)
49D01332O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC10.734852084560446[O][=C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][Branch2][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1]O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1388.895000000000262.664.17020000000000427c1ccc(C(OC2CCNCC2)c2ccccn2)cc1c1ccc(C(OC2CCNCC2)c2ccccn2)cc10.73485208456044633(3, 3)
50D01336CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O0.0529866392237616[C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@][Branch1][C][C][Branch1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Branch1][=Branch1][=C][C][=Branch2][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][C][C@][Branch1][C][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@H1][Ring2][=Branch2][C][O]CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O1793.125560.98000000000024.495200000000004125O=C1CCc2ccc(cc2)Oc2cc3cc(c2O[C@@H]2OCCC[C@H]2O[C@H]2CC(NCc4ccc(-c5ccccc5)cc4)CCO2)Oc2ccc(cc2)[C@@H](O[C@H]2CCCCO2)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)CN1)c1cccc(c1)-c1ccccc1CNC2=OO=C1CCc2ccc(cc2)Oc2cc3cc(c2O[C@@H]2OCCC[C@H]2O[C@H]2CC(NCc4ccc(-c5ccccc5)cc4)CCO2)Oc2ccc(cc2)[C@@H](O[C@H]2CCCCO2)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)CN1)c1cccc(c1)-c1ccccc1CNC2=O0.052986639223761604(0, 4)
51D01340CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C0.0099956680274301[C][C][C][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C]CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C1646.8740000000005642.9799999999999-4.099729999999994118O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)N1CCCC1O=C(CCc1ccccc1)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)N1CCCC10.009995668027430104(0, 4)
52D01344Cc1ccc(=O)n(-c2ccccc2)c10.666820407215746[C][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N]Cc1ccc(=O)n(-c2ccccc2)c1185.2260000000000322.02.145920000000000314O=c1ccccn1-c1ccccc1O=c1ccccn1-c1ccccc10.66682040721574630(3, 0)
53D01347O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO0.4462558920281968[O][=C][Branch2][Ring1][=N][/C][=C][/C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][O]O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO318.35495.52.006000000000000222O=S(=O)(Nc1ccccc1)c1ccccc1O=S(=O)(Nc1ccccc1)c1ccccc10.446255892028196812(1, 2)
54D01351CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C20.5191742847910432[C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][C][C][C][Branch2][Ring1][O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][N][=Ring1][#Branch1][C][Ring2][Ring1][=Branch2]CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2392.4990000000001485.353.14890000000000129O=c1ccc2c(CCNC3Cc4ccccc4C3)cccc2[nH]1O=c1ccc2c(CCNC3Cc4ccccc4C3)cccc2[nH]10.519174284791043223(2, 3)
55D01355O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C20.6023770905669861[O][=N+1][Branch1][C][O-1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][O][C][C@@H1][Branch2][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Ring2][Ring1][Ring2]O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2359.2688.652.66770000000000125c1ccc(CO[C@@H]2COc3nccn3C2)cc1c1ccc(CO[C@@H]2COc3nccn3C2)cc10.602377090566986122(2, 2)
56D01358O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C10.5262225719674645[O][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][C][C][Branch1][C][O][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][O]O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1531.316000000000364.600000000000013.78110000000000230O=C(c1ccccc1Nc1ccccc1)N1CC([C@@H]2CCCCN2)C1O=C(c1ccccc1Nc1ccccc1)N1CC([C@@H]2CCCCN2)C10.526222571967464524(2, 4)
57D01365CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc10.6660910059272132[C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2]CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1427.564000000000244.814.666500000000004531O=C(NCc1ccccc1)N(Cc1ccccc1)C1CCNCC1O=C(NCc1ccccc1)N(Cc1ccccc1)C1CCNCC10.666091005927213233(3, 3)
58D01371NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc210.6397394346969287[N][C][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2]NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21349.482000000000270.833.576400000000002226c1cnc2c(c1)CCC[C@@H]2NCc1nc2ccccc2[nH]1c1cnc2c(c1)CCC[C@@H]2NCc1nc2ccccc2[nH]10.639739434696928732(3, 2)
59D01376CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC0.6010508245322796[C][C][O][C][=C][C][Branch2][Ring2][=Branch1][C@@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][Ring1][=C][=O][=C][C][=C][Ring2][Ring1][O][O][C]CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC460.5080000000002119.082.434200000000000632O=C1c2ccccc2C(=O)N1Cc1ccccc1O=C1c2ccccc2C(=O)N1Cc1ccccc10.601050824532279623(2, 3)
60D01381[H][C@@]12CN(CCCC(=O)c3ccc(F)cc3)CC[C@]1([H])N1CCN(C)c3cccc2c310.7198069073904805[H][C@@][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][H][N][C][C][N][Branch1][C][C][C][=C][C][=C][C][Ring2][Ring1][=N][=C][Ring1][=Branch1][Ring1][O]CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12393.506000000000126.793.916500000000003629O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccccc1O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccccc10.719806907390480533(3, 3)
61D01385O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC10.6281222024796653[O][=C][N][C][C][N][Ring1][Branch1][C][C][N][C][C][C][Branch2][Ring1][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][P][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1]O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1440.950000000000240.5100000000000054.62760000000000431O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccccc23)CC1O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccccc23)CC10.628122202479665323(2, 3)
62D01389CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O0.0476180693607009[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch2][=C][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C][Branch1][C][C][=O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Ring2][N][C][=Branch1][C][=O][C@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring2][Branch1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Ring2][Ring1][P][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring2][=Branch1][=C][=O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch2][#Branch1][O]CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O1879.680000000001662.41000000000031.1636000000000106132O=C1Cc2cccc(c2)Oc2cccc(c2)[C@@H]2NC(=O)[C@@H](Cc3ccc(cc3)Oc3cc4cc(c3O[C@H]3CCCCO3)Oc3ccc(cc3)[C@@H](O[C@H]3CCCCO3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2cccc(c2)-c2c(cccc2OC2CCCCO2)CNC3=O)N1O=C1Cc2cccc(c2)Oc2cccc(c2)[C@@H]2NC(=O)[C@@H](Cc3ccc(cc3)Oc3cc4cc(c3O[C@H]3CCCCO3)Oc3ccc(cc3)[C@@H](O[C@H]3CCCCO3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2cccc(c2)-c2c(cccc2OC2CCCCO2)CNC3=O)N10.047618069360700904(0, 4)
63D01395Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc10.5208402471010894[C][C][C][Branch1][=C][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1463.7960000000001650.1600000000000045.93862000000000530O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n10.520840247101089423(2, 3)
64D01398NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O0.5230178369891338[N][C][C][N][C][=C][C][=C][Branch1][Branch1][N][C][C][N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=O]NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O325.372123.130.598200000000000224O=C1c2ccccc2C(=O)c2cnccc21O=C1c2ccccc2C(=O)c2cnccc210.523017836989133822(2, 2)
65D01401Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O0.8726102829759808[C][N][C][=Branch1][C][=O][C][=C][Branch1][N][N][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring2][Ring1][#Branch1][=O]Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O339.3990000000000697.050000000000010.394480000000000625O=c1cc(N2CCCCC2)n(Cc2ccccc2)c(=O)[nH]1O=c1cc(N2CCCCC2)n(Cc2ccccc2)c(=O)[nH]10.872610282975980842(4, 2)
66D01406CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O0.3956927578102038[C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][/C][Ring1][=C][=N][\N][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][Ring1][#C][O]CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O442.47500000000014114.594.56484000000000533O=C1/C(=N\Nc2cccc(-c3ccccc3)c2)C=NN1c1ccccc1O=C1/C(=N\Nc2cccc(-c3ccccc3)c2)C=NN1c1ccccc10.395692757810203813(1, 3)
67D01409CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c10.3203311326860454[C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2]CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1390.36000000000007186.45999999999998-2.434699999999998528c1cnn(-c2ncc3ncn([C@H]4CCCO4)c3n2)c1c1cnn(-c2ncc3ncn([C@H]4CCCO4)c3n2)c10.320331132686045403(0, 3)
68D01414[H][C@]1(CNC(=O)c2ccc(Cl)s2)CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O10.7792136827945354[H][C@][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][=N]O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1435.889000000000188.182.519900000000000729O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccs1O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccs10.779213682794535443(4, 3)
69D01419COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc10.29912275738748[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][O][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][S]COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1475.610000000000451.1600000000000046.93950000000000734c1ccc(-c2sc3ccccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1c1ccc(-c2sc3ccccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc10.2991227573874803(0, 3)
70D01424C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c10.606054227997806[C][C@H1][C][N][Branch2][Ring1][=Branch2][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1424.541000000000289.873.05140000000000131c1ccc(CCCN2CCC(c3ccccc3)CC2)cc1c1ccc(CCCN2CCC(c3ccccc3)CC2)cc10.60605422799780623(2, 3)
71D01430[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C20.7998067802808754[H][C@][C][C@@H1][Branch1][Ring1][C][#N][N][Branch2][Ring1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][C@@][Ring2][Ring1][=Branch1][Branch1][C][H][C][Ring2][Ring1][Branch2]N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2315.417000000000190.350000000000011.15797999999999923O=C(CC12CC3CC(CC(C3)C1)C2)N1CC[C@@H]2C[C@@H]21O=C(CC12CC3CC(CC(C3)C1)C2)N1CC[C@@H]2C[C@@H]210.799806780280875442(4, 2)
72D01434COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O0.6774712956679048[C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=Branch1][C][=O][O]COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O378.428000000000181.543.51564000000000128c1ccc(C(COc2ncccn2)c2ccccc2)cc1c1ccc(C(COc2ncccn2)c2ccccc2)cc10.677471295667904832(3, 2)
73D01440NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC10.4543005729988552[N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][P][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][S][C@H1][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][P]NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1638.831999999999979.535.90990000000000636O=C(CC1CCNCC1)N1CCC([C@@H]2c3ccccc3CCc3cccnc32)CC1O=C(CC1CCNCC1)N1CCC([C@@H]2c3ccccc3CCc3cccnc32)CC10.454300572998855214(1, 4)
74D01443[H][C@]12SCC(Sc3nc(-c4cc[n+](C)cc4)cs3)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)/C(=N\OCC)c1nsc(NP(=O)(O)O)n10.0680235018115499[H][C@][S][C][C][Branch2][Ring1][=Branch1][S][C][=N][C][Branch1][N][C][=C][C][=N+1][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=Branch1][Branch1][=N][\O][C][C][C][=N][S][C][Branch1][#Branch2][N][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring1][#Branch2]CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1684.7000000000002223.23999999999995-0.1149999999999998243N=C(C(=O)N[C@@H]1C(=O)N2C=C(Sc3nc(-c4cc[nH+]cc4)cs3)CS[C@H]12)c1ncsn1N=C(C(=O)N[C@@H]1C(=O)N2C=C(Sc3nc(-c4cc[nH+]cc4)cs3)CS[C@H]12)c1ncsn10.068023501811549904(0, 4)
75D01447COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc10.6307445123645383[C][O][C][=C][C][=C][Branch2][Ring2][#C][N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][S]COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1459.5060000000003110.759999999999992.69960000000000134O=C1CCCCN1c1ccc(N2CCc3cnn(-c4ccccc4)c3C2=O)cc1O=C1CCCCN1c1ccc(N2CCc3cnn(-c4ccccc4)c3C2=O)cc10.630744512364538323(2, 3)
76D01451CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c10.5241908173512971[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][C][Ring1][=N][=C][Ring1][P]CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1386.4870.674.63910000000000428C(=C/c1n[nH]c2cc(Sc3ccccc3)ccc12)\c1ccccn1C(=C/c1n[nH]c2cc(Sc3ccccc3)ccc12)\c1ccccn10.524190817351297123(2, 3)
77D01456N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c10.4216934451871201[N][#C][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Ring1][Branch2][=C][Ring1][N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C]N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1441.5350000000002102.289999999999994.02958000000000333c1ccc2c(CCCCN3CCN(c4ccc5occc5c4)CC3)c[nH]c2c1c1ccc2c(CCCCN3CCN(c4ccc5occc5c4)CC3)c[nH]c2c10.421693445187120113(1, 3)
78D01473CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc10.2216866938390711[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1528.951000000000123.479.15169999999999835C(=C1c2ccccc2-c2ccccc21)c1ccccc1C(=C1c2ccccc2-c2ccccc21)c1ccccc10.221686693839071104(0, 4)
79D01483[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)Cc1c[nH]nc1C20.7524910781410399[H][C@@][C][C][C@][Branch1][C][H][C@][Branch1][C][H][Branch2][Ring1][=Branch1][C][C][C@@][Branch1][C][C][C@@][Ring1][=Branch2][Branch1][C][H][C][C][C@][Ring1][#Branch1][Branch1][C][C][O][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring2][Ring1][O]C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O328.500000000000148.914.118100000000004524c1[nH]nc2c1CC1[C@@H](CC[C@H]3[C@@H]4CCCC4CC[C@H]13)C2c1[nH]nc2c1CC1[C@@H](CC[C@H]3[C@@H]4CCCC4CC[C@H]13)C20.752491078141039942(4, 2)
80D01496c1ccc2c(c1)CCCC2C1=NCCN10.7373798417697964[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][C][N][Ring1][Branch1]c1ccc2c(c1)CCCC2C1=NCCN1200.28524.392.108215c1ccc2c(c1)CCCC2C1=NCCN1c1ccc2c(c1)CCCC2C1=NCCN10.737379841769796430(3, 0)
81D01514[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@@]21C0.640668386370153[H][C@@][C][C@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@][Ring1][#Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C@@][Ring1][=C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][F][C@@][Ring2][Ring1][Branch1][Branch1][C][H][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][=N][C]CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1454.9660000000002472.833.88930000000000331O=C1C=C2CC[C@@H]3C(CCC4C5OCO[C@@H]5C[C@H]43)C2CC1O=C1C=C2CC[C@@H]3C(CCC4C5OCO[C@@H]5C[C@H]43)C2CC10.64066838637015333(3, 3)
82D01518[H]N([H])CCCCC1C(=O)N([H])C(C(C)C)C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[H])C(C)O)CSSCC(N([H])C(=O)C(Cc2ccc3ccccc3c2)N([H])[H])C(=O)N([H])C(Cc2ccc(O)cc2)C(=O)N([H])C(Cc2cn([H])c3ccccc23)C(=O)N1[H]0.0453319191804842[H][N][Branch1][C][H][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H][C][Branch1][C][C][O][C][S][S][C][C][Branch2][Ring1][S][N][Branch1][C][H][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch1][C][H][H][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch2][Ring1][C][C][C][=C][N][Branch1][C][H][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][#Branch1][Ring1][H]CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccc3ccccc3c2)CSSCC(C(=O)NC(C(N)=O)C(C)O)NC1=O1096.3469999999998355.07999999999990.821600000000010877O=C1CNC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)CCc2ccc3ccccc3c2)CSSCCN1O=C1CNC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)CCc2ccc3ccccc3c2)CSSCCN10.045331919180484204(0, 4)
83D01531c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC10.3537783759817375[C][=C][C][Branch2][Ring1][C][C][N][C][C][C][N][C][C][N][C][C][C][N][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][Branch1][C][N][C][C][C][N][C][C][N][C][C][C][N][C][C][Ring1][=C]c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1502.796000000000478.660.4158000000000064436c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC10.353778375981737514(1, 4)
84D01535CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c10.6059944000084014[C][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1331.36891.182.080724c1ccc(CCNCCc2ccc3c(c2)OCO3)cc1c1ccc(CCNCCc2ccc3c(c2)OCO3)cc10.605994400008401422(2, 2)
85D01540Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc10.4710605975806782[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][S][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1]Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1397.7580000000001517.826.51800000000000324c1ccc(CSC(Cn2ccnc2)c2ccccc2)cc1c1ccc(CSC(Cn2ccnc2)c2ccccc2)cc10.471060597580678213(1, 3)
86D01548O=c1cc(-c2ccccc2)oc2ccccc120.6307722261623976[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]O=c1cc(-c2ccccc2)oc2ccccc12222.24330.213.460000000000001717O=c1cc(-c2ccccc2)oc2ccccc12O=c1cc(-c2ccccc2)oc2ccccc120.630772226162397620(2, 0)
87D01554CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn10.8228463092477184[C][C][Branch2][Ring1][#Branch1][C][=C][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1]CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1292.42616.1300000000000034.14670000000000422C1=C(Cc2ccccn2)c2ccccc2C1C1=C(Cc2ccccn2)c2ccccc2C10.822846309247718441(4, 1)
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97D01603CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c10.3312388051900211[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring2][Ring1][C][Ring2][Ring1][O][=C][Ring2][Ring1][P]CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1615.4029999999999107.133.94012000000000237O=c1cc2c(c(Nc3ccccc3)[nH]1)c(=O)n(C1CC1)c(=O)n2-c1ccccc1O=c1cc2c(c(Nc3ccccc3)[nH]1)c(=O)n(C1CC1)c(=O)n2-c1ccccc10.331238805190021114(1, 4)
98D01608[H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO20.7824608276704148[H][C@][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C@H1][Branch1][C][C][C][C][O][Ring2][Ring1][=C]C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12419.3840000000002100.869999999999991.352830O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1CCCO[C@H]1C2O=C(NCc1ccccc1)c1cn2c(cc1=O)C(=O)N1CCCO[C@H]1C20.782460827670414843(4, 3)
99D01621O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc10.1264528846691746[O][=C][Branch2][#Branch1][Ring2][O][C@H1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Ring2][Ring2][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1810.7320000000001235.143.72360000000000360O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc10.126452884669174604(0, 4)
100D01625[H]C1(C(C)C)OC(=O)[C@]([H])(C(C)C)N(C)C(=O)C([H])(C(C)C)OC(=O)[C@]([H])(C(C)C)N(C)C(=O)C([H])(C(C)C)OC(=O)[C@]([H])(C(C)C)N(C)C1=O0.3167297688067985[H][C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][Ring2][Ring2][P][=O]CC(C)C1OC(=O)[C@H](C(C)C)N(C)C(=O)C(C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)C(C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O639.8310000000001139.833.152400000000004545O=C1COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CN1O=C1COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CN10.316729768806798504(0, 4)
101D01635COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O0.1590157337199259[C][O][C][=C][C][=C][Branch2][=Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2][O]COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O608.5490000000002238.19999999999996-1.089743O=c1cc(-c2ccccc2)oc2cc(O[C@H]3CCC[C@@H](CO[C@H]4CCCCO4)O3)ccc12O=c1cc(-c2ccccc2)oc2cc(O[C@H]3CCC[C@@H](CO[C@H]4CCCCO4)O3)ccc120.159015733719925904(0, 4)
102D01642[H][C@@]12C[C@H](NC(=O)OCC)CC[C@@]1([H])[C@H](/C=C/c1ccc(-c3cccc(F)c3)cn1)[C@]1([H])[C@@H](C)OC(=O)[C@]1([H])C20.5476460146101547[H][C@@][C][C@H1][Branch1][=Branch2][N][C][=Branch1][C][=O][O][C][C][C][C][C@@][Ring1][N][Branch1][C][H][C@H1][Branch2][Ring1][Branch2][/C][=C][/C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring1][=N][C@][Branch1][C][H][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][H][C][Ring2][Ring2][#Branch1]CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1492.591000000000177.525.629500000000005536O=C1OC[C@H]2[C@@H](/C=C/c3ccc(-c4ccccc4)cn3)[C@@H]3CCCC[C@H]3C[C@@H]12O=C1OC[C@H]2[C@@H](/C=C/c3ccc(-c4ccccc4)cn3)[C@@H]3CCCC[C@H]3C[C@@H]120.547646014610154724(2, 4)
103D01646CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO20.5530897750136828[C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2404.5510000000001671.030000000000023.432300000000002329c1cc2c(cc1CCCN1CCCC1)OCCO2c1cc2c(cc1CCCN1CCCC1)OCCO20.553089775013682823(2, 3)
104D01650[H][C@]12CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C#N)C[C@]1([H])OCCN20.8004830461259081[H][C@][C][N][Branch2][Ring2][=Branch1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][C][C][#N][C][C@][Ring2][Ring1][=Branch2][Branch1][C][H][O][C][C][N][Ring2][Ring1][=C]N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12398.3940000000002107.591.222379999999999629O=c1ccn(C2CC2)c2cc(N3C[C@@H]4NCCO[C@H]4C3)ccc12O=c1ccn(C2CC2)c2cc(N3C[C@@H]4NCCO[C@H]4C3)ccc120.800483046125908143(4, 3)
105D01653Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC10.0493062149363051[C][N][C][Branch1][C][N][=C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][=N+1][Ring1][=N][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][/C][=Branch1][#C][=N][\O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=N][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch1][S][C][Ring2][Ring1][=C]Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1666.703302.2099999999999-3.90329999999999745N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccc[nH]3)CS[C@H]12)c1ncsn1N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3ccc[nH]3)CS[C@H]12)c1ncsn10.049306214936305104(0, 4)
106D01656Cc1cnc(C(=O)O)c[n+]1[O-]0.4454944230878123[C][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N+1][Ring1][=Branch2][O-1]Cc1cnc(C(=O)O)c[n+]1[O-]154.1249999999999777.13-0.278379999999999911c1c[nH+]ccn1c1c[nH+]ccn10.445494423087812310(1, 0)
107D01659NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O0.5954486838383566[N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O265.247130.23999999999998-1.525299999999998317O=C1N[C@@H]2CCCN1C2O=C1N[C@@H]2CCCN1C20.595448683838356621(2, 1)
108D01663CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs10.1055720166030378[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Branch1][Ring1]CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1776.0420000000001138.026.00070000000000654O=C(NCc1cscn1)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1O=C(NCc1cscn1)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc10.105572016603037804(0, 4)
109D01667CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO20.8832265983704791[C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][Branch1]CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2245.3219999999999538.332.251218c1cc2c(c(C3CC3)c1)CCO2c1cc2c(c(C3CC3)c1)CCO20.883226598370479141(4, 1)
110D01671CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C10.4796796282412841[C][N][C][C][C][N][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C@@H1][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][S][C][=Ring2][Ring1][S][C][Ring2][Ring2][Ring2]CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1548.0690000000001136.631.289600000000001437O=C(Nc1ccccn1)C(=O)N[C@H]1CCCC[C@H]1NC(=O)c1nc2c(s1)CNCC2O=C(Nc1ccccn1)C(=O)N[C@H]1CCCC[C@H]1NC(=O)c1nc2c(s1)CNCC20.479679628241284114(1, 4)
111D01674COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc10.3499792624442517[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][Ring1][#Branch1][=C][Branch2][Ring2][C][\N][C][=C][C][=C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1539.636000000000494.219999999999973.615900000000002640O=C(CN1CCNCC1)Nc1ccc(N/C(=C2\C(=O)Nc3ccccc32)c2ccccc2)cc1O=C(CN1CCNCC1)Nc1ccc(N/C(=C2\C(=O)Nc3ccccc32)c2ccccc2)cc10.349979262444251714(1, 4)
112D01678COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC20.5333149482831275[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][C][N][Branch1][C][C][C][C@H1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][N][C][C][Ring2][Ring1][=C]COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2468.5940000000003460.470000000000013.310000000000002334O=C1Cc2ccccc2CCN1CCCNC[C@H]1Cc2ccccc21O=C1Cc2ccccc2CCN1CCCNC[C@H]1Cc2ccccc210.533314948283127523(2, 3)
113D01689COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC0.0330570811840175[C][O][C][=C][C][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][Ring1][=N][C][=Branch1][C][=O][O][O][C][O][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C].[C][O][C][=C][C][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][Ring1][=N][C][=Branch1][C][=O][O][O][C][O][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C].[C][O][C][=C][C][Branch2][Ring2][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][O][C][=Branch1][C][=O][C][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C].[C][O][C][=C][C][Branch2][Ring2][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][O][C][=Branch1][C][=O][C][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C]COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC.COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC1693.6699999999996433.18000000000028.677000000000007122O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4.O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4.c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1.c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4.O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4.c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1.c1ccc(C2CCCc3cc4c(cc32)OCO4)cc10.033057081184017504(0, 4)
114D01693C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O0.0182219213162207[C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][C][S][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][Ring2][Branch2][Branch2][=O]C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O1637.9090000000008613.2299999999998-4.913600000000021115O=C1CCSSCCNC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CN1O=C1CCSSCCNC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CN10.018221921316220704(0, 4)
115D01702CC1OC(C)OC(C)O10.4934280399431338[C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O][Ring1][Branch2]CC1OC(C)OC(C)O1132.15927.691.08779999999999999C1OCOCO1C1OCOCO10.493428039943133820(2, 0)
116D01723[H][C@]1(C)CN(c2ccc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3C)cn2)C[C@@]([H])(C)O10.4933869710607965[H][C@][Branch1][C][C][C][N][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][Ring1][P][C][C][=N][Ring2][Ring1][O][C][C@@][Branch1][C][H][Branch1][C][C][O][Ring2][Ring2][Ring2]Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1485.506000000000163.690000000000015.82152000000000535O=C(Nc1ccc(N2CCOCC2)nc1)c1cccc(-c2ccccc2)c1O=C(Nc1ccc(N2CCOCC2)nc1)c1cccc(-c2ccccc2)c10.493386971060796514(1, 4)
117D01742COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C0.4363022246167922[C][O][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][Ring1][O][=C][Ring1][#C][C][=C][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C]COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C493.58500000000026110.259999999999994.02360000000000235O=c1ccn(-c2cccc(-c3ccc4ccccc4c3)c2)c(=O)[nH]1O=c1ccn(-c2cccc(-c3ccc4ccccc4c3)c2)c(=O)[nH]10.436302224616792214(1, 4)
118D01746[H][C@@]12C=C[C@H](O)[C@]3([H])Oc4c(OCCN5CCOCC5)ccc5c4[C@]13CCN(C)[C@]2([H])C50.7697378368445594[H][C@@][C][=C][C@H1][Branch1][C][O][C@][Branch1][C][H][O][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1][C][C][N][Branch1][C][C][C@][Ring2][Ring1][=N][Branch1][C][H][C][Ring1][#Branch2]CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5398.5030000000000454.4000000000000061.203499999999999829C1=C[C@H]2[C@H]3Cc4ccc(OCCN5CCOCC5)c5c4[C@@]2(CCN3)[C@H](C1)O5C1=C[C@H]2[C@H]3Cc4ccc(OCCN5CCOCC5)c5c4[C@@]2(CCN3)[C@H](C1)O50.769737836844559443(4, 3)
119D01754CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc210.7918165012526931[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S]CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21331.868000000000112.474.88090000000000422C1=Cc2ccccc2Sc2ccccc21C1=Cc2ccccc2Sc2ccccc210.791816501252693142(4, 2)
120D01759COc1nc(C)nc(Cl)c1NC1=NCCN10.750440465982924[C][O][C][=N][C][Branch1][C][C][=N][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=N][C][C][N][Ring1][Branch1]COc1nc(C)nc(Cl)c1NC1=NCCN1241.6820000000000271.430.818119999999999716c1ncc(NC2=NCCN2)cn1c1ncc(NC2=NCCN2)cn10.75044046598292431(3, 1)
121D01766COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O0.2105416251041141[C][O][C][=C][C][=C][Branch2][Branch1][#Branch1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O][C][=C][Ring2][Ring2][Branch1][C][=Branch1][C][=O][O]COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O569.6620000000003164.634.15904000000000342O=C(CCc1ccccc1)N(Cc1ccccc1)Cc1nc(-c2ccccc2)c[nH]1O=C(CCc1ccccc1)N(Cc1ccccc1)Cc1nc(-c2ccccc2)c[nH]10.210541625104114104(0, 4)
122D01775C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c10.515989630431026[C][C@@H1][Branch2][Ring1][S][O][C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Branch1][#Branch2][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][N][Ring1][P][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C]C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1500.48350.365.72950000000000535O=C1CC[C@]2(CC[C@@](COCc3ccccc3)(c3ccccc3)NC2)N1O=C1CC[C@]2(CC[C@@](COCc3ccccc3)(c3ccccc3)NC2)N10.51598963043102624(2, 4)
123D01782CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I0.1950231444126228[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][I][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][P][I][=C][Branch1][C][I][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring2][Ring2][=Branch1][I]CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I1268.8829999999996194.243.445300000000001443O=C(CNC(=O)c1ccccc1)Nc1ccccc1O=C(CNC(=O)c1ccccc1)Nc1ccccc10.195023144412622804(0, 4)
124D01790[H][C@@]1(C(=O)O)N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C0.5988163606060163[H][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C@@][Ring1][Branch1][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=C][Branch1][C][C][C]CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O233.2449999999999891.75-0.79499999999999915O=C1C[C@@H]2N1CCS2(=O)=OO=C1C[C@@H]2N1CCS2(=O)=O0.598816360606016320(2, 0)
125D01801CCCCOc1ccc(OCCCN2CCOCC2)cc10.6550248398751946[C][C][C][C][O][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S]CCCCOc1ccc(OCCCN2CCOCC2)cc1293.406999999999930.9300000000000032.966600000000001521c1ccc(OCCCN2CCOCC2)cc1c1ccc(OCCCN2CCOCC2)cc10.655024839875194631(3, 1)
126D01815CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c210.0592772175033074[C][C][Branch1][C][C][C][=Branch2][Ring2][=C][=C][C][=C][C][=C][C][=C][C][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Branch1][Ring2]CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21752.999117.820000000000018.71290000000000553C(=CC=CC1=[NH+]c2ccc3ccccc3c2C1)C=CC=C1Cc2c(ccc3ccccc23)N1C(=CC=CC1=[NH+]c2ccc3ccccc3c2C1)C=CC=C1Cc2c(ccc3ccccc23)N10.059277217503307404(0, 4)
127D01859CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I0.035292589575472[C][N][Branch2][=Branch1][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Ring2][Ring1][N][I][C][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=C][Ring2][Ring1][N][I]CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I1626.2390000000007399.78000000000003-3.89429999999998967O=C(CC(=O)Nc1ccccc1)Nc1ccccc1O=C(CC(=O)Nc1ccccc1)Nc1ccccc10.03529258957547204(0, 4)
128D01911O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c10.7031268362505879[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][O][=C][Ring1][#C]O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1274.3010000000000483.050000000000012.476600000000000419c1ccc(-c2nc3ccccc3[nH]2)cc1c1ccc(-c2nc3ccccc3[nH]2)cc10.703126836250587931(3, 1)
129D01934[H]/C(C1=NCCCN1C)=C(/[H])c1cccs10.7256113121247147[H][/C][Branch1][#Branch2][C][=N][C][C][C][N][Ring1][=Branch1][C][=C][Branch1][C][/H][C][=C][C][=C][S][Ring1][Branch1]CN1CCCN=C1/C=C/c1cccs1206.3140000000000215.62.495300000000000314C(=C/c1cccs1)\C1=NCCCN1C(=C/c1cccs1)\C1=NCCCN10.725611312124714730(3, 0)
130D01956CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c10.1123314233695556[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=C][C][=C][Branch2][Ring2][P][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][N][O][C][C][Branch1][Ring1][C][C][C][C][C][C][C][=C][Ring1][#C][O][=N][Ring2][Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring2][Branch1]CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1627.8260000000004106.820000000000019.48279999999999746c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc10.112331423369555604(0, 4)
131D01972C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C0.3031274018312888[C][=C][C][C][C@H1][C@@H1][Branch2][Branch1][=Branch1][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][C][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][=C][O][C][Branch1][C][C][=O][C][Ring2][Ring1][S][Branch1][C][C][C]C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C522.638000000000395.970000000000035.23920000000000638C=C1CC[C@@H]2C[C@@H]2C=CC(=O)C2CC[C@H](OC(=O)c3ccccc3)[C@@H]2C1C=C1CC[C@@H]2C[C@@H]2C=CC(=O)C2CC[C@H](OC(=O)c3ccccc3)[C@@H]2C10.303127401831288804(0, 4)
132D01991[O-][n+]1ccccc1SSc1cccc[n+]1[O-]0.4742528318025517[O-1][N+1][=C][C][=C][C][=C][Ring1][=Branch1][S][S][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1][O-][n+]1ccccc1SSc1cccc[n+]1[O-]252.3200000000000253.8799999999999951.752799999999999716c1ccc(SSc2cccc[nH+]2)[nH+]c1c1ccc(SSc2cccc[nH+]2)[nH+]c10.474252831802551711(1, 1)
133D02003CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O0.5820901201895605[C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring2][Ring1][#C][=O]CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O482.6280000000002772.364.77328000000000436O=C1c2ccc(N3CCC(N4CCOCC4)CC3)cc2Cc2[nH]c3ccccc3c21O=C1c2ccc(N3CCC(N4CCOCC4)CC3)cc2Cc2[nH]c3ccccc3c210.582090120189560524(2, 4)
134D02011O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc120.6447720583090042[O][=C][Branch1][C][O][C][S][C][=N][N][=C][Branch1][C][Br][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1]O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12404.2890000000001668.009999999999994.237100000000002524c1ccc2c(-n3cnnc3)ccc(C3CC3)c2c1c1ccc2c(-n3cnnc3)ccc(C3CC3)c2c10.644772058309004233(3, 3)
135D02017CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C10.0764080971409355[C][C][Branch1][C][C][C][C][C][Branch2][=Branch1][P][C][N][C][C][N][Branch2][=Branch1][Ring2][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C][Branch1][#C][O][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring2][#Branch1][C][C][Ring2][Ring2][=N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Branch1][N]CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1868.457172.038.65990000000000661O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)cc1)c1ccc(N2CCN(CC3=C(c4ccccc4)CCCC3)CC2)cc1Oc1cnc2[nH]ccc2c1O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)cc1)c1ccc(N2CCN(CC3=C(c4ccccc4)CCCC3)CC2)cc1Oc1cnc2[nH]ccc2c10.076408097140935504(0, 4)
136D02026CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc210.4351888678293373[C][C][O][C][C][N][C][Branch2][Ring2][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][C][C][=C][C][=C][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N]CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21463.6220000000002467.594.85710000000000434c1ccc(CCN2CCC(c3nc4ccccc4[nH]3)CC2)cc1c1ccc(CCN2CCC(c3nc4ccccc4[nH]3)CC2)cc10.435188867829337313(1, 3)
137D02033COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C10.1001060928101877[C][O][C][C@H1][C][C@@H1][Branch2][#Branch1][Ring2][C][=N][C][=C][Branch2][=Branch1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][N][=C][Branch2][Ring1][=C][C@@H1][C][C][C@H1][Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][NH1][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][Ring2][Ring2][Ring1][NH1][Ring2][Ring2][O][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Branch1][=C]COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1883.019193.17.731500000000008565O=C(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CCCN6)[nH]c54)cc2-3)[nH]1O=C(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CCCN6)[nH]c54)cc2-3)[nH]10.100106092810187704(0, 4)
138D02036[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])C(=O)C20.7655240247039157[H][C@@][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Branch1][C][H][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C@@][Branch1][C][H][Branch2][Ring1][Ring2][C][C][C@][Ring1][#Branch1][Branch1][C][H][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C@][Ring2][Ring1][Branch1][Branch1][C][H][C][=Branch1][C][=O][C][Ring2][Ring1][P]C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C402.5310000000002388.509999999999994.07330000000000329O=C1CCC2[C@@H](C1)CC(=O)[C@H]1[C@@H]3CCCC3C(=O)C[C@H]21O=C1CCC2[C@@H](C1)CC(=O)[C@H]1[C@@H]3CCCC3C(=O)C[C@H]210.765524024703915743(4, 3)
139D02039Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n10.1658936220616076[C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=N+1][Branch1][C][O-1][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=N][O][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][=N][Ring1][S]Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1413.1730000000002149.460000000000043.280040000000001427c1ccc(-c2nc(-c3ccc[nH+]c3)no2)cc1c1ccc(-c2nc(-c3ccc[nH+]c3)no2)cc10.165893622061607603(0, 3)
140D02045CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)C[N@](Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]320.188119807733545[C][C][C@][C][=C][C][N][C][C][C@@][Branch2][#Branch1][S][C][=C][C][Branch2][Branch1][C][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][N@][Branch2][Ring1][C][C][C][=C][Ring2][Ring1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring2][C][N][Branch1][C][C][C@H1][Ring2][Ring2][=Branch1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch1][Ring2][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][Branch1][Ring2][Branch1][=Branch2]CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)C[N@](Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32816.943133.875.07870000000000659C1=CC2CC[C@@H]3Nc4ccc(C5C[C@@H]6CCC[N@](Cc7c5[nH]c5ccccc75)C6)cc4[C@@]34CCN(C1)[C@@H]24C1=CC2CC[C@@H]3Nc4ccc(C5C[C@@H]6CCC[N@](Cc7c5[nH]c5ccccc75)C6)cc4[C@@]34CCN(C1)[C@@H]240.18811980773354504(0, 4)
141D02049O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc10.6424098340620328[O][=C][Branch2][Ring1][=N][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1370.7920000000000399.262.607199999999999726O=C(NCCc1cc(=O)[nH]c2ccccc12)c1ccccc1O=C(NCCc1cc(=O)[nH]c2ccccc12)c1ccccc10.642409834062032832(3, 2)
142D02055O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O0.6778051064598919[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O]O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O393.4400000000002124.091.259599999999999228O=C1CC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1O=C1CC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC10.677805106459891933(3, 3)
143D02060[H][C@@]1(OC(=O)c2c[nH]c3ccccc23)C[C@]2([H])CC[C@]([H])(C1)N2C0.8623995997288068[H][C@@][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@][Branch1][C][H][C][C][C@][Branch1][C][H][Branch1][Branch1][C][Ring2][Ring1][Branch1][N][Ring1][Branch2][C]CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2284.359000000000145.332.949900000000001321O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1c[nH]c2ccccc12O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1c[nH]c2ccccc120.862399599728806841(4, 1)
144D02064CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO0.3623253042445342[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][C][C][Ring1][=C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][O][C][C@@H1][Branch1][C][O][C][O]CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO520.5040000000002113.183.39530000000000237O=C(Nc1ccc2[nH]ccc2c1)C1(c2ccc3c(c2)OCO3)CC1O=C(Nc1ccc2[nH]ccc2c1)C1(c2ccc3c(c2)OCO3)CC10.362325304244534214(1, 4)
145D02067CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC10.831072974287591[C][N][C][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2]CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1377.366000000000162.3000000000000043.275700000000001427O=C(Nc1cccc(C(=O)C2CCNCC2)n1)c1ccccc1O=C(Nc1cccc(C(=O)C2CCNCC2)n1)c1ccccc10.83107297428759142(4, 2)
146D02071CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc10.309941005041945[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][C][C][N][C][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C]CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1469.669000000000129.5400000000000037.21760000000000835O=C(CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1O=C(CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc10.30994100504194503(0, 3)
147D02075CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C0.1430874087072338[C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch1][P][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][C][=O][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#C][C]CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C697.7780000000002201.309999999999974.75412000000000550O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(ccc4c3C2=O)N1O=C1/C=C\C=C\CCCCCCCC/C=C/OC2Oc3ccc4cc(ccc4c3C2=O)N10.143087408707233804(0, 4)
148D02078CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C10.0337498898649966[C][N][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C@H1][Branch2][#Branch1][S][C][=C][C][=C][C][Branch2][#Branch1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][C][N][Branch1][C][C][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][=N][=C][Ring2][Ring1][Ring1][=C][Ring2][Branch1][=N][C][Ring2][=Branch1][=Branch2]CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C11145.0699999999995217.999999999999976.15660000000000974O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c1)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c1O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c1)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CNCc3ccccc32)c10.033749889864996604(0, 4)
149D02082NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc120.7788736009496425[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C@@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][Ring1][N][N][=C][Ring2][Ring1][Branch1][Ring1][P]NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12320.39672.942.59140000000000124c1ccc2nn(-c3ccc([C@@H]4CCCNC4)cc3)cc2c1c1ccc2nn(-c3ccc([C@@H]4CCCNC4)cc3)cc2c10.778873600949642542(4, 2)
150D02085COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC0.3878703691582943[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][#C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][P][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C]COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC454.8700000000003107.740000000000015.638120000000002532O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)Nc1ccon1O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)Nc1ccon10.387870369158294313(1, 3)
151D02090CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc10.5410269555469094[C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=C][C][Branch2][Ring1][#Branch2][C@][O][C][C@][Branch1][Ring1][C][O][Branch1][Ring2][O][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][N][O][=C][C][=C][Ring2][Ring1][Ring1][Cl][C][=C][Ring2][Ring1][O]CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1436.88800000000003108.610000000000011.356499999999999430c1ccc(Cc2cccc([C@]34CCCC(CO3)O4)c2)cc1c1ccc(Cc2cccc([C@]34CCCC(CO3)O4)c2)cc10.541026955546909423(2, 3)
152D02094CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc10.2374898570302952[C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][Branch2][C][S][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring2][=Branch1]CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1623.6420000000004132.613.750500000000002444O=c1c2cc(-c3ccccc3)sc2n(Cc2ccccc2)c(=O)n1-c1cccnn1O=c1c2cc(-c3ccccc3)sc2n(Cc2ccccc2)c(=O)n1-c1cccnn10.237489857030295204(0, 4)
153D02098CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F0.5376107076331194[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=S][N][Branch2][Ring1][#Branch1][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][N][F]CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F477.443000000000289.330000000000013.531580000000002633O=C1N(c2cccnc2)C(=S)N(c2ccccc2)C12CCC2O=C1N(c2cccnc2)C(=S)N(c2ccccc2)C12CCC20.537610707633119423(2, 3)
154D02101Cc1ccc(-c2ccc(C)cn2)nc10.6806543931034141[C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][N][=C][Ring1][=N]Cc1ccc(-c2ccc(C)cn2)nc1184.24225.782.76044000000000114c1ccc(-c2ccccn2)nc1c1ccc(-c2ccccn2)nc10.680654393103414130(3, 0)
155D02105Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F0.5684562681095354[N][C][=N][C][Branch2][Ring2][O][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][#Branch2][N][C][C][Branch1][C][O][C][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=N][Ring2][Ring1][Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][N][F]Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F440.76500000000016121.681.917700000000000230O=c1ccn(-c2ccccn2)c2cc(N3CCC3)ccc12O=c1ccn(-c2ccccn2)c2cc(N3CCC3)ccc120.568456268109535423(2, 3)
156D02108COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC10.4654453209405146[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][N][C][C][C][C][C][Ring1][=Branch1]COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1469.948000000000479.380000000000015.155100000000004533O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc(Nc3ccccc3)c2c1O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc(Nc3ccccc3)c2c10.465445320940514613(1, 3)
157D02112CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC10.2942436042587456[C][N][C][C][N][Branch2][Branch1][N][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][C][=C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][Ring1][#C][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring2][C][C][C][Ring2][Ring2][Branch2]CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1560.649000000000185.525.02690000000000541O=C(Nc1n[nH]c2ccc(Cc3ccccc3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC1O=C(Nc1n[nH]c2ccc(Cc3ccccc3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC10.294243604258745604(0, 4)
158D02116CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC10.3806883073588551[C][C][N][C][C][N][Branch2][Branch1][Branch2][C][C][=C][C][=C][Branch2][Ring2][O][N][C][=N][C][=C][Branch1][C][F][C][Branch2][Ring1][O][C][=C][C][Branch1][C][F][=C][N][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][=C][Ring1][=C][=N][Ring2][Ring1][Branch1][N][=C][Ring2][Ring1][N][C][C][Ring2][Ring2][Ring1]CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1506.605000000000375.04.93692000000000437c1cc(-c2ccc3nc[nH]c3c2)nc(Nc2ccc(CN3CCNCC3)cn2)n1c1cc(-c2ccc3nc[nH]c3c2)nc(Nc2ccc(CN3CCNCC3)cn2)n10.380688307358855114(1, 4)
159D02119Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c10.7528280893178394[C][C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][S][C][=Ring1][S][C][=C][C][=N][C][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N]Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1441.4790000000001101.213.83502000000000230O=C(Nc1ncc(-c2ccncc2)s1)N1CCCC1O=C(Nc1ncc(-c2ccncc2)s1)N1CCCC10.752828089317839443(4, 3)
160D02124COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c10.3795675372770539[C][O][C][=C][C][=C][C][Branch2][Branch1][#Branch2][N][C][C][N][Branch2][Ring2][=C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][#C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][C][Ring2][Ring1][P][=C][Ring2][Ring2][#Branch1]COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1572.55977.845.70740000000000641c1ccc(N2CCN(C3=Nc4ccccc4CN3c3ccccc3)CC2)cc1c1ccc(N2CCN(C3=Nc4ccccc4CN3c3ccccc3)CC2)cc10.379567537277053914(1, 4)
161D02129[H][C@]12SC(C)(C)[C@H](C(=O)OCOC(=O)[C@@H]3N4C(=O)C[C@@]4([H])S(=O)(=O)C3(C)C)N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc10.2338138910147345[H][C@][S][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C][C@@][Ring1][Branch1][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][O][Branch1][C][C][C][N][Ring2][Ring1][O][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C594.6680000000002182.48-0.588599999999996940O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)[C@H]3CS(=O)(=O)[C@@H]4CC(=O)N34)CS[C@H]12O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)[C@H]3CS(=O)(=O)[C@@H]4CC(=O)N34)CS[C@H]120.233813891014734504(0, 4)
162D02132COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c10.4131561812525344[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][=Branch1][N][Branch1][=Branch2][C][C][N][C][Branch1][C][C][C][C][=C][C][=C][N][=C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][C][Ring1][N][=C][Ring1][S][=C][Ring2][Ring1][#C]COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1446.555000000000177.334.18360000000000333c1ccc(Nc2ccc3ncc(-c4cn[nH]c4)nc3c2)cc1c1ccc(Nc2ccc3ncc(-c4cn[nH]c4)nc3c2)cc10.413156181252534413(1, 3)
163D02138NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC10.4771433854195005[N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][=N]NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1428.9240000000002120.162.148900000000000330O=C(NCc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC1O=C(NCc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC10.477143385419500513(1, 3)
164D02142CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]10.579466172433434[C][S][C][=N][C][=C][C][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Branch1][C][Cl][C][=C][Ring1][S][NH1][Ring2][Ring1][Ring1]CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1359.66537.916.03730000000000121c1ccc(Oc2ccc3[nH]cnc3c2)cc1c1ccc(Oc2ccc3[nH]cnc3c2)cc10.57946617243343422(2, 2)
165D02145COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n10.3521921877728202[C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][P][Branch1][C][C][Branch1][C][C][=O][=N][Ring2][Ring1][C]COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1584.10585.865.09000000000000340c1ccc(Nc2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)cc1c1ccc(Nc2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)cc10.352192187772820214(1, 4)
166D02149Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O0.6914051268589833[C][N][C][Branch2][Ring2][Branch2][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][P][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=O][=N][NH1][C][Ring2][Ring1][O][=O]Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O425.7540000000001105.699999999999992.65458000000000129O=c1[nH]nc(Cn2cccc(Oc3ccccc3)c2=O)[nH]1O=c1[nH]nc(Cn2cccc(Oc3ccccc3)c2=O)[nH]10.691405126858983333(3, 3)
167D02152[H][C@@]12Cc3c(F)cc(NC(=O)CN4CCCC4)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C20.2161043359903892[H][C@@][C][C][=C][Branch1][C][F][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][P][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=C][Branch1][C][O][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@][Ring1][#C][Branch1][C][H][C][Ring2][Ring2][=Branch2]CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12558.5630000000002193.730.2940000000000011540O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)C1=CC3C(=O)C=CC[C@@H]3C[C@@H]1C2O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)C1=CC3C(=O)C=CC[C@@H]3C[C@@H]1C20.216104335990389204(0, 4)
168D02156COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c10.3854531660971693[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=N][N][Branch1][C][C][C][C][=C][Ring1][O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][=C]COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1451.91400000000016107.410000000000014.13517000000000232O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1ccccc1O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1ccccc10.385453166097169313(1, 3)
169D02159CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c10.489371901978273[C][C][O][C@H1][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][S][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][N]CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1444.471000000000264.990000000000015.05342000000000530c1ccc(OCCCSc2ccccc2)cc1c1ccc(OCCCSc2ccccc2)cc10.48937190197827313(1, 3)
170D02165N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F0.3740380384480267[N][C@@H1][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][S][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][C][C@H1][Ring2][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F]N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F534.5670000000003119.129999999999984.49000000000000439O=C(O[C@@H]1CC[C@@H](c2ccccc2)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1O=C(O[C@@H]1CC[C@@H](c2ccccc2)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC10.374038038448026714(1, 4)
171D02170[H]OC(=O)[C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]4([H])[C@@]3(C)CC[C@@]3([H])C(C)(C)[C@@]([H])(O[H])CC[C@]43C)[C@@]1([H])[C@]([H])(C(=C)C)CC20.4360977414316996[H][O][C][=Branch1][C][=O][C@@][C][C][C@][Branch1][C][C][C@][Branch1][C][H][Branch2][Ring2][O][C][C][C@@][Branch1][C][H][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C@@][Branch1][C][H][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][C][H][Branch1][Ring1][O][H][C][C][C@][Ring2][Ring1][C][Ring1][N][C][C@@][Ring2][Ring1][=N][Branch1][C][H][C@][Branch1][C][H][Branch1][=Branch1][C][=Branch1][C][=C][C][C][C][Ring2][Ring2][Branch1]C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12456.711000000000357.537.08950000000000933C1CC[C@@H]2CCC3C4CCC5CCC[C@@H]5[C@H]4CC[C@@H]3C2C1C1CC[C@@H]2CCC3C4CCC5CCC[C@@H]5[C@H]4CC[C@@H]3C2C10.436097741431699613(1, 3)
172D02174Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c10.3463330582394302[C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C]Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1524.6910000000001108.480000000000024.82362000000000437c1ccc(Nc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1c1ccc(Nc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc10.346333058239430214(1, 4)
173D02178CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc10.5205776680639962[C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][N][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1467.654000000000264.093.240100000000001834O=C(CNCC(=O)NCCc1ccccc1)NCCc1ccccc1O=C(CNCC(=O)NCCc1ccccc1)NCCc1ccccc10.520577668063996223(2, 3)
174D02181CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c10.2554754512604677[C][C][C][C][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch1][C][O][C][C][=C][Ring2][Ring1][O]CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1592.7620000000001114.100000000000016.53944000000000742O=C1N(Cc2ccc(-c3ccccc3S(=O)(=O)Nc3ccon3)cc2)C=NC12CCCC2O=C1N(Cc2ccc(-c3ccccc3S(=O)(=O)Nc3ccon3)cc2)C=NC12CCCC20.255475451260467704(0, 4)
175D02184C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O0.0160068027113415[C][C@@H1][Branch1][C][O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][S][S][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][O][N][C][Ring2][#Branch1][=N][=O]C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O1394.5949999999998494.22-3.403500000000017597O=C1CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2)CSSCCN1O=C1CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2)CSSCCN10.016006802711341504(0, 4)
176D02189[H][C@@]12c3c(cc(C)c(OC)c3O)C[C@@H]([C@H](O)N3[C@H]4COC(=O)[C@]5(CS[C@H](c6c(OC(C)=O)c(C)c7c(c64)OCO7)[C@]31[H])NCCc1c5[nH]c3ccc(OC)cc13)N2C0.1728029394039162[H][C@@][C][=C][Branch1][#C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][C@@H1][Branch2][#Branch1][Ring1][C@H1][Branch1][C][O][N][C@H1][C][O][C][=Branch1][C][=O][C@][Branch2][Ring2][N][C][S][C@H1][Branch2][Ring1][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=C][C][=Branch1][#Branch1][=C][Ring1][O][Ring2][Ring1][Ring2][O][C][O][Ring1][=Branch1][C@][Ring2][Ring1][=Branch2][Ring2][Ring2][Branch2][H][N][C][C][C][=C][Ring2][Ring1][=Branch2][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2][N][Ring2][Branch1][Branch2][C]COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4784.8880000000001164.284.18894000000000356O=C1OC[C@H]2c3c(ccc4c3OCO4)[C@@H](SC[C@]13NCCc1c3[nH]c3ccccc13)[C@H]1[C@@H]3N[C@@H](Cc4ccccc43)CN12O=C1OC[C@H]2c3c(ccc4c3OCO4)[C@@H](SC[C@]13NCCc1c3[nH]c3ccccc13)[C@H]1[C@@H]3N[C@@H](Cc4ccccc43)CN120.172802939403916204(0, 4)
177D02198CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC10.4542991925826295[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=C][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring1][#C][O][C][C][O][=C][C][=C][Ring2][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1]CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1459.5860000000003570.05.98760000000000834c1ccc(-c2cccc(-c3ccc(N4CCCC4)cc3)c2)cc1c1ccc(-c2cccc(-c3ccc(N4CCCC4)cc3)c2)cc10.454299192582629513(1, 3)
178D02204CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no10.2569479791185302[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][=N][O][Ring2][Ring2][Ring2]CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1560.6800000000004106.160000000000015.85650000000000540O=C(Nc1ccc(-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc23)cc1)Nc1ccon1O=C(Nc1ccc(-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc23)cc1)Nc1ccon10.256947979118530204(0, 4)
179D02208CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O0.6379909002470271[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][S][O][C][=C][Branch1][C][Cl][C][=C][Branch1][P][N][N][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][NH1][C][Ring1][=Branch2][=O][C][=C][Ring1][P][Cl][=N][NH1][C][Ring2][Ring1][=Branch2][=O]CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O435.2270000000001146.519999999999982.098280000000000429O=c1ccc(Oc2ccc(-n3ncc(=O)[nH]c3=O)cc2)n[nH]1O=c1ccc(Oc2ccc(-n3ncc(=O)[nH]c3=O)cc2)n[nH]10.637990900247027133(3, 3)
180D02211CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]10.58922341156434[C][C][Branch1][C][O][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][=N][Ring1][=C][=N][NH1][Ring2][Ring1][=Branch2]CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1398.85400000000004119.622.670079999999999628O=C(NCCn1ccc(-c2ccccc2)n1)c1cc[nH]n1O=C(NCCn1ccc(-c2ccccc2)n1)c1cc[nH]n10.5892234115643423(2, 3)
181D02219O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn10.336518429726495[O][C@@][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N][C][=N][Ring2][Ring1][C]O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1527.400000000000285.954.634200000000002537c1ccc(-c2ccc(CC(Cn3cnnn3)c3ccccc3)nc2)cc1c1ccc(-c2ccc(CC(Cn3cnnn3)c3ccccc3)nc2)cc10.33651842972649514(1, 4)
182D02223CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.[H][C@]12O[C@H](OC)[C@H](C)[C@]3([H])CC[C@@H](C)[C@]4([H])CC[C@](C)(OO[C@]143)O20.0197502939403501[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[H][C@][O][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][C@][Branch1][C][H][C][C][C@@H1][Branch1][C][C][C@][Branch1][C][H][C][C][C@][Branch1][C][C][Branch1][O][O][O][C@][Ring2][Ring1][=Branch1][Ring1][=Branch2][Ring1][#C][O][Ring2][Ring1][#Branch1]CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1.CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO33472.0849999999896186.9699999999999457.75099999999955231C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C1C[C@@H]2CCC3OO[C@@]24[C@@H](C1)CCO[C@@H]4O3C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C(=C1c2ccccc2-c2ccccc21)c1ccccc1.C1C[C@@H]2CCC3OO[C@@]24[C@@H](C1)CCO[C@@H]4O30.019750293940350104(0, 4)
183D02237CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O0.0749883231019758[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2].[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2].[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2].[C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C].[C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C].[C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C].[O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.C[C@@H](O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O1115.2489999999998403.11.547100000000005779O=c1[nH]cnc2c1ncn2[C@H]1CCCO1.c1ccccc1.c1ccccc1.c1ccccc1O=c1[nH]cnc2c1ncn2[C@H]1CCCO1.c1ccccc1.c1ccccc1.c1ccccc10.074988323101975804(0, 4)
184D02243[H][C@]12CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]([H])(CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@]([H])([C@@H](C)O)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N20.0255502858643926[H][C@][C][S][S][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][H][Branch2][Branch1][Branch2][C][S][S][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][Ring2][#Branch1][Ring2][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][=Branch2][Ring1]CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)O1681.9149999999997718.13-8.148299999999987113O=C1CCSSC[C@@H]2NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSSCCNC(=O)CNC(=O)CNC2=O)NC(=O)CNC(=O)CN1O=C1CCSSC[C@@H]2NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSSCCNC(=O)CNC(=O)CNC2=O)NC(=O)CNC(=O)CN10.025550285864392604(0, 4)
185D02250CCN(CC)CCc1nc(-c2ccccc2)no10.784241753231449[C][C][N][Branch1][Ring1][C][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O]CCN(CC)CCc1nc(-c2ccccc2)no1245.3260000000000242.1600000000000042.620900000000000718c1ccc(-c2ncon2)cc1c1ccc(-c2ncon2)cc10.78424175323144941(4, 1)
186D02256Cn1cc(S(C)=O)c(=O)c2ccc(F)cc210.754531986185172[C][N][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#C]Cn1cc(S(C)=O)c(=O)c2ccc(F)cc21239.27139.071.415000000000000316O=c1cc[nH]c2ccccc12O=c1cc[nH]c2ccccc120.75453198618517241(4, 1)
187D02269CC(=O)OC1CN2CCC1CC20.5395192406329529[C][C][=Branch1][C][=O][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]CC(=O)OC1CN2CCC1CC2169.22429.540.643699999999999912C1CN2CCC1CC2C1CN2CCC1CC20.539519240632952920(2, 0)
188D02280Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC20.80038859366372[C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][=C]Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2275.3510000000000694.300000000000010.3623200000000002517O=S1(=O)CCCc2ccccc21O=S1(=O)CCCc2ccccc210.8003885936637241(4, 1)
189D02294[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CNC(=O)OCc1ccccc1)CN2C0.7144914102401916[H][C@@][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C@@][Ring1][=N][Branch1][C][H][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][=C][C]CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21403.526000000000246.500000000000014.06470000000000330O=C(NC[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2C1)OCc1ccccc1O=C(NC[C@H]1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2C1)OCc1ccccc10.714491410240191633(3, 3)
190D02304[H][C@]12SCC(C[n+]3cccc4c3CCC4)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)/C(=N\OC)c1csc(N)n10.2055036455078856[H][C@][S][C][C][Branch1][#C][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Ring2][=N][\O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1514.5890000000003153.92000000000002-1.043899999999995635N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1cscn1N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1cscn10.205503645507885604(0, 4)
191D02309C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O0.5692267993614909[C][=C][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O]C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O302.4140000000000443.3700000000000054.00200000000000322O=C1C=CC(OC(=O)C2CC2)C1O=C1C=CC(OC(=O)C2CC2)C10.569226799361490921(2, 1)
192D02314O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC10.4877419192108613[O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1]O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1339.3920000000002103.29-0.2366999999999992424O=C(NCCNCCCOc1ccccc1)N1CCOCC1O=C(NCCNCCCOc1ccccc1)N1CCOCC10.487741919210861312(1, 2)
193D02328CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n10.4552702646600812[C][C][Branch1][C][C][Branch1][C][O][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][=N][Ring2][Ring1][O]CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1473.3810000000001108.744.29260000000000233c1ccc(-c2ncnc(Nc3ccncc3)n2)nc1c1ccc(-c2ncnc(Nc3ccncc3)n2)nc10.455270264660081213(1, 3)
194D02337CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C0.0095763697516093[C][C][C@H1][Branch1][C][C][C@H1][Branch3][Ring1][#Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch2][=Branch1][#Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch2][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C4113.6409999999821646.1799999999992-11.62786000000023291O=C(CCc1cnc[nH]1)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCCc1c[nH]c2ccccc12O=C(CCc1cnc[nH]1)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCCc1c[nH]c2ccccc120.009576369751609304(0, 4)
195D02340[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](OC(=O)CCC3CCCC3)CC[C@@]21[H]0.5017591238230261[H][C@@][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][H][C][C][C@][Branch1][C][C][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#C][Ring1][S][H]C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1412.614000000000343.3700000000000056.40050000000000730O=C1C=C2CC[C@@H]3[C@H](CCC4[C@@H](OC(=O)CCC5CCCC5)CC[C@H]43)C2CC1O=C1C=C2CC[C@@H]3[C@H](CCC4[C@@H](OC(=O)CCC5CCCC5)CC[C@H]43)C2CC10.501759123823026123(2, 3)
196D02347[H][C@@]12CC[C@]([H])(OC(=O)CCC3CCCC3)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]0.6227170001015171[H][C@@][C][C][C@][Branch1][C][H][Branch1][#C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C@@][Ring1][S][Branch1][C][C][C][C][C@][Branch1][C][H][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@@][Ring2][Ring1][#C][Ring1][N][H]C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1396.5710000000002546.536.13050000000000629O=C(CCC1CCCC1)O[C@H]1CC[C@@H]2C1CC[C@@H]1c3ccccc3CC[C@H]12O=C(CCC1CCCC1)O[C@H]1CC[C@@H]2C1CC[C@@H]1c3ccccc3CC[C@H]120.622717000101517123(2, 3)
197D02373O=C(c1ccccc1)C(O)c1ccccc10.79388793096564[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]O=C(c1ccccc1)C(O)c1ccccc1212.24837.32.60290000000000116O=C(Cc1ccccc1)c1ccccc1O=C(Cc1ccccc1)c1ccccc10.7938879309656440(4, 0)
198D02381Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C20.5095927314649248[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][Ring1][S]Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2290.271110.380000000000011.546099999999999821c1ccc([C@@H]2CCc3ccccc3O2)cc1c1ccc([C@@H]2CCc3ccccc3O2)cc10.509592731464924821(2, 1)
199D02400S=C(SSC(=S)N1CCCCC1)N1CCCCC10.4894947091614142[S][=C][Branch1][#C][S][S][C][=Branch1][C][=S][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]S=C(SSC(=S)N1CCCCC1)N1CCCCC1320.57400000000026.483.909400000000003318S=C(SSC(=S)N1CCCCC1)N1CCCCC1S=C(SSC(=S)N1CCCCC1)N1CCCCC10.489494709161414212(1, 2)
200D02419Cn1sc(Cl)cc1=O0.5416689624731025[C][N][S][C][Branch1][C][Cl][=C][C][Ring1][=Branch1][=O]Cn1sc(Cl)cc1=O149.60222.01.10028O=c1ccs[nH]1O=c1ccs[nH]10.541668962473102520(2, 0)
201D02423c1ccc2sc(SSc3nc4ccccc4s3)nc2c10.4490644198756371[C][=C][C][=C][S][C][Branch1][S][S][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2]c1ccc2sc(SSc3nc4ccccc4s3)nc2c1332.5000000000000625.785.70540000000000220c1ccc2sc(SSc3nc4ccccc4s3)nc2c1c1ccc2sc(SSc3nc4ccccc4s3)nc2c10.449064419875637112(1, 2)
202D02437NC(=O)c1cccnc1.[H][C@](O)(CO)[C@@]1([H])OC(=O)C(O)=C1O0.4329702189584642[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1].[H][C@][Branch1][C][O][Branch1][Ring1][C][O][C@@][Branch1][C][H][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][O]NC(=O)c1cccnc1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O298.251163.20000000000002-1.226899999999999221O=C1C=CCO1.c1ccncc1O=C1C=CCO1.c1ccncc10.432970218958464211(1, 1)
203D02473[H][C@@]1(C(=O)N(c2cncc(F)c2)[C@]([H])(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)CCC(=O)N1c1cc(C#N)ccn10.4429869547987632[H][C@@][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@][Branch1][C][H][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2]N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1582.9700000000001119.289999999999994.32458000000000441O=C(NC1CCC1)[C@H](c1ccccc1)N(C(=O)[C@@H]1CCC(=O)N1c1ccccn1)c1cccnc1O=C(NC1CCC1)[C@H](c1ccccc1)N(C(=O)[C@@H]1CCC(=O)N1c1ccccn1)c1cccnc10.442986954798763214(1, 4)
204D02484CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc10.490966984035403[C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C]CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1328.15159.753.265300000000001621O=C(Oc1ccccc1)c1ccco1O=C(Oc1ccccc1)c1ccco10.49096698403540312(1, 2)
205D02500O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C10.6700804338306232[O][=C][Branch2][Ring2][#Branch1][N][C][C][=N][N][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1]O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1428.4430000000001586.000000000000012.947500000000001631O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3ccccc3)nc12)N1CCCC1O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3ccccc3)nc12)N1CCCC10.670080433830623233(3, 3)
206D02509O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc210.421987426726963[O][=C][Branch1][C][O][C][C@H1][C][C][C][=C][Ring1][Branch1][NH1][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1]O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21457.4920000000002562.319999999999996.92780000000000633c1cc(C2CCCC2)ccc1COc1ccc2[nH]c3c(c2c1)CCC3c1cc(C2CCCC2)ccc1COc1ccc2[nH]c3c(c2c1)CCC30.42198742672696313(1, 3)
207D02514[H][C@]12SCC(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n10.0511176621671106[H][C@][S][C][C][Branch2][Ring2][Ring1][C][N+1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][C][C][C][Ring2][Ring1][Ring1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring2][Ring1][=N][C][=Branch1][C][=O][C@H1][Ring2][Ring1][S][N][C][=Branch1][C][=O][/C][=Branch1][#C][=N][\O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O752.2279999999998256.9-0.1816999999999959850N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[N+]3(CCNC(=O)c4ccccc4)CCCC3)CS[C@H]12)c1cscn1N=C(C(=O)N[C@@H]1C(=O)N2C=C(C[N+]3(CCNC(=O)c4ccccc4)CCCC3)CS[C@H]12)c1cscn10.051117662167110604(0, 4)
208D02517CCCCCCCCCCCCCCCC(=O)NCC(O)COP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2ccc(N)nc2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1N0.0096257262911143[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][Ring1][=C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][Ring1][=C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][Ring1][=C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O][C][C][Ring1][S][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][=N][N][C][=C][C][Branch1][C][N][=N][C][Ring1][#Branch1][=O][C][C][Ring1][=N][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N][P][=Branch1][C][=O][Branch1][C][S][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][#C][N]CCCCCCCCCCCCCCCC(=O)NCC(O)COP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2ccc(N)nc2=O)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1NP(=O)(S)OCC1OC(n2cnc3c(N)ncnc32)CC1N4610.2719999999871622.7800000000018.620159999999972295O=c1ccn(C2CC(N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cccnc4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3CCC(n4cnc5cncnc54)O3)CO2)c(=O)[nH]1O=c1ccn(C2CC(N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4ccc(=O)[nH]c4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cnc5c(=O)[nH]cnc54)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3OC(n4cccnc4=O)CC3N[PH](=O)OCC3OC(n4cnc5cncnc54)CC3N[PH](=O)OCC3CCC(n4cnc5cncnc54)O3)CO2)c(=O)[nH]10.009625726291114304(0, 4)
209D02522CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O0.6951676749276839[C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=O]CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O337.37977.240000000000013.623100000000002725c1ccc(OCc2cccnc2-c2ccn[nH]2)cc1c1ccc(OCc2cccnc2-c2ccn[nH]2)cc10.695167674927683932(3, 2)
210D02525COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c10.5013077252659314[C][O][C][=C][C][=C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][=C][Ring2][Ring1][=C]COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1450.930000000000188.934.26542000000000332O=C(c1ccccc1-n1nccn1)N1CCCC1c1nc2ccccc2[nH]1O=C(c1ccccc1-n1nccn1)N1CCCC1c1nc2ccccc2[nH]10.501307725265931423(2, 3)
211D02529CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n120.7334449348650799[C][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][=N][C][=C][N][=C][C][=N][C][NH1][C][=C][C][=Ring1][Branch1][N][Ring1][N][Ring1][=Branch2]CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12380.37478.322.907900000000000627c1cc2c(ncc3ncc([C@@H]4CCNC4)n32)[nH]1c1cc2c(ncc3ncc([C@@H]4CCNC4)n32)[nH]10.733444934865079932(3, 2)
212D02532C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO0.7462733211519809[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][=C][C][C@][Ring1][S][Branch1][C][C][C@@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O]C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO356.462000000000174.62.75290000000000126O=C1C=CC2C(=C1)CC[C@@H]1C2=CCC2CCC[C@H]21O=C1C=CC2C(=C1)CC[C@@H]1C2=CCC2CCC[C@H]210.746273321151980932(3, 2)
213D02535Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn10.3942447654838286[C][N][C][=C][Branch2][Branch1][N][C][C][=C][C][Branch2][Ring2][#Branch2][N][C][C][N][Branch2][Ring1][=C][C][=N][C][=C][Branch2][Ring1][Ring1][C@@][Branch1][C][C][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1][=N][C][=N][N][Ring2][Ring1][N][C][=Ring2][Ring1][#C][C][=N][Ring2][Ring2][Ring2]Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1498.57000000000016106.289999999999992.607700000000000437c1ccc(Cc2cnc(N3CCN(c4ncnn5cc(-c6cn[nH]c6)cc45)CC3)nc2)cc1c1ccc(Cc2cnc(N3CCN(c4ncnn5cc(-c6cn[nH]c6)cc45)CC3)nc2)cc10.394244765483828614(1, 4)
214D02538Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n10.5532138256622311[C][C][=C][N][N][=C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][#C][N][C][C][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2][C][=C][C][Ring1][=C][=N][Ring2][Ring1][Ring1][C][=C][Branch1][C][C][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][=N]Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1401.4740000000001679.831.963239999999999430O=c1cc(-c2ccc3nccn3n2)nc2ccc(N3CCNC4(CC4)C3)cn12O=c1cc(-c2ccc3nccn3n2)nc2ccc(N3CCNC4(CC4)C3)cn120.553213825662231123(2, 3)
215D02542CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc210.016439683931909[C][C][Branch1][C][C][C][Branch2][=Branch2][N][/C][=C][/C][=C][Branch2][Branch1][#C][O][C][=C][C][=C][Branch2][Branch1][C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=C][N][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring1][N][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][Ring2][Ring2][C][/C][=Branch2][Ring2][=N][=C][/C][=C][/N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C][C][Ring2][=Branch1][C][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][#Branch1][#Branch2]CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc211326.521411.76999999999996.87740000000000991O=C(NCCc1ccc(OC2=C(/C=C/C3=[NH+]c4ccccc4C3)CCC/C2=C\C=C2/Cc3ccccc3N2)cc1)c1ccc(NCc2cnc3nc[nH]c(=O)c3n2)cc1O=C(NCCc1ccc(OC2=C(/C=C/C3=[NH+]c4ccccc4C3)CCC/C2=C\C=C2/Cc3ccccc3N2)cc1)c1ccc(NCc2cnc3nc[nH]c(=O)c3n2)cc10.01643968393190904(0, 4)
216D02546CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F0.8788754903467065[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][=C][Ring1][S][C@H1][Branch1][C][O][C@H1][Branch1][C][F][C@@H1][Ring1][#Branch1][F]CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F383.3470000000000487.393.288880000000001626c1ccc(Oc2cccc3c2CCC3)cc1c1ccc(Oc2cccc3c2CCC3)cc10.878875490346706542(4, 2)
217D02552[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])C(=O)Cn3cc(C#N)cn3)[C@@]1([H])CC[C@@](C)(O)C20.8051439160863872[H][C@][C][C][C@][Branch1][C][H][C@][Branch1][C][H][Branch2][Ring2][Branch1][C][C][C@@][Branch1][C][C][C@@][Ring1][=Branch2][Branch1][C][H][C][C][C@][Ring1][#Branch1][Branch1][C][H][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][#Branch1][C@@][Ring2][Ring1][N][Branch1][C][H][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring2][Ring2][Ring1]C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1409.5740000000002478.914.343680000000003530O=C(Cn1cccn1)[C@H]1CC[C@@H]2C1CC[C@H]1[C@H]2CC[C@@H]2CCCC[C@@H]21O=C(Cn1cccn1)[C@H]1CC[C@@H]2C1CC[C@H]1[C@H]2CC[C@@H]2CCCC[C@@H]210.805143916086387243(4, 3)
218D02565CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ncccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)(C)C)C1CCCCC1)C(=O)O)C(=O)O0.0148881676333781[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring1][=Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch2][S][O][N][C][=Branch1][C][=O][C@@H1][Branch2][#C][#Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch2][P][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Branch1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ncccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)(C)C)C1CCCCC1)C(=O)O)C(=O)O3562.2289999999891074.383.9318700000001217251O=C1CCCCCNC(=O)C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ncccc23)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC2CCCCC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CN1O=C1CCCCCNC(=O)C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ncccc23)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC2CCCCC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CN10.014888167633378104(0, 4)
219D02570COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn10.3703189502463476[C][O][C][=C][C][=C][Branch2][Branch1][#Branch2][C][N][C][C][C][Ring1][Ring2][C][N][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][C][Branch1][C][C][O][=C][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][P][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=N][C][=N][Ring2][Ring2][Branch1]COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1525.6130000000003112.039999999999993.284380000000002339c1cncc(CN2C3CC2CN(c2ccc(-c4cccn5nccc45)cn2)C3)c1c1cncc(CN2C3CC2CN(c2ccc(-c4cccn5nccc45)cn2)C3)c10.370318950246347614(1, 4)
220D02578CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC10.3066783507750039[C][O][C@][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][O][N][C][=C][Branch1][C][F][C][=N][Ring1][=Branch1][N][=C][Ring1][N][C][C][C@H1][Branch2][Ring1][=Branch2][C][=N][C][Branch1][C][C][=C][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][C][C][Ring2][Ring2][Branch1]CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1533.6120000000002135.534.20014000000000339O=C(NCc1ccc(-n2cccn2)nc1)C1CCC(c2nccc(Nc3cc[nH]n3)n2)CC1O=C(NCc1ccc(-n2cccn2)nc1)C1CCC(c2nccc(Nc3cc[nH]n3)n2)CC10.306678350775003904(0, 4)
221D02590COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC20.5683270046034609[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][/C][=Branch1][P][=N][\C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][N][Branch1][=Branch2][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][#C]COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2477.56500000000034112.872.716059999999999735O=c1[nH]/c(=N/c2ccccc2)cc2n1CCc1ccccc1-2O=c1[nH]/c(=N/c2ccccc2)cc2n1CCc1ccccc1-20.568327004603460923(2, 3)
222D02594C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC10.2800492068731047[C][=C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring2][#Branch1][N][C][=N][C][=C][C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][=N][Ring2][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1]C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1554.6550000000002109.670000000000024.10420000000000341c1ccc(-c2ccn(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)n2)cc1c1ccc(-c2ccn(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)n2)cc10.280049206873104704(0, 4)
223D02597O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC10.6236721234606909[O][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2]O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1450.5640000000003682.609999999999993.20340000000000132O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC10.623672123460690923(2, 3)
224D02600O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c10.0436147695542144[O][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][#Branch1][Branch2][C][N][Branch2][=Branch1][=N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][Branch2][Branch1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring2][Branch2][O][C][C][=Branch1][C][=O][O][=C][Ring2][Branch1][=C]O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1947.0050000000002370.070000000000051.554500000000009567c1ccc(CNCCNCc2ccccc2)cc1c1ccc(CNCCNCc2ccccc2)cc10.043614769554214404(0, 4)
225D02606CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc10.3273084397783962[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N]CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1498.426000000000384.663.27010000000000233O=C(CCc1ccccc1)NCCc1ccccc1O=C(CCc1ccccc1)NCCc1ccccc10.327308439778396214(1, 4)
226D02611[H][C@@]1(C[C@@H](C#N)NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C[C@]3([H])C(C)(C)[C@]23[H])CCNC1=O0.5037264667056952[H][C@@][Branch2][Branch1][S][C][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C@H1][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][Branch1][C][C][C][C][C@][Branch1][C][H][C][Branch1][C][C][Branch1][C][C][C@][Ring2][Ring1][#Branch1][Ring1][=Branch1][H][C][C][N][C][Ring2][Ring2][Ring2][=O]CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C499.5340000000003131.41.097180000000000735O=C1NCC[C@H]1CCNC(=O)[C@H]1NC[C@@H]2C[C@@H]21O=C1NCC[C@H]1CCNC(=O)[C@H]1NC[C@@H]2C[C@@H]210.503726466705695224(2, 4)
227D02614[H][C@]1([C@H](O)CO)OB([C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)O[C@]1([H])[C@H](O)CO0.1732943391690488[H][C@][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][B][Branch2][Ring2][Branch2][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][O][C@][Ring2][Ring2][C][Branch1][C][H][C@H1][Branch1][C][O][C][O]CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@H]([C@H](O)CO)[C@@H]([C@H](O)CO)O1530.3870000000003183.35999999999999-1.133599999999996638O=C(N[C@@H](Cc1ccccc1)C(=O)NCB1OCCO1)c1cnccn1O=C(N[C@@H](Cc1ccccc1)C(=O)NCB1OCCO1)c1cnccn10.173294339169048804(0, 4)
228D02619COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F0.3924465971966893[C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][NH1][C][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1][O][C][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F]COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F508.4300000000003119.850000000000023.45220000000000235O=c1[nH]c2cscc2c(=O)n1-c1cccc(OCc2ccccc2)c1O=c1[nH]c2cscc2c(=O)n1-c1cccc(OCc2ccccc2)c10.392446597196689314(1, 4)
229D02624COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc10.447967625662382[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][Branch1][=N][C@@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=C][Ring1][N][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch1]COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1479.43400000000014125.259999999999993.43220000000000134O=C(NCc1ccc(-c2cc[nH]n2)cc1)c1ccccc1O=C(NCc1ccc(-c2cc[nH]n2)cc1)c1ccccc10.44796762566238214(1, 4)
230D02630[H][C@@]12CC(=O)N1[C@@H](C(=O)[O-])[C@](C)(Cn1cc[n+](C)n1)S2(=O)=O0.4234149806094993[H][C@@][C][C][=Branch1][C][=O][N][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@][Branch1][C][C][Branch1][N][C][N][C][=C][N+1][Branch1][C][C][=N][Ring1][=Branch1][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O]C[n+]1ccn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)n1314.32300000000004116.27999999999999-3.428399999999996321O=C1C[C@@H]2N1CC(Cn1cc[nH+]n1)S2(=O)=OO=C1C[C@@H]2N1CC(Cn1cc[nH+]n1)S2(=O)=O0.423414980609499312(1, 2)
231D02634Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c10.3579882549863993[C][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=N][/C][=C][C][=C][Branch2][Ring1][Ring2][/N][=N][/C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2]Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1380.4510000000001469.677.99304000000000629c1ccc(/N=N/c2ccc(/N=N/c3cccc4ccccc34)cc2)cc1c1ccc(/N=N/c2ccc(/N=N/c3cccc4ccccc34)cc2)cc10.357988254986399312(1, 2)
232D02638C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C10.4250969653633709[C][N+1][Branch1][C][C][Branch1][C][C][C][C][N+1][Branch1][C][C][C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][Ring1][=C]C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1358.140000000000040.04.46660000000000420c1ccc2c(c1)C[NH2+]C2c1ccc2c(c1)C[NH2+]C20.425096965363370912(1, 2)
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