smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCC[NH+](C)C ZINC000036384845 563128602 /nfs/dbraw/zinc/12/86/02/563128602.db2.gz LOQFGZHTMAGIGM-UHFFFAOYSA-N 2 0 461.632 2.227 40 0 JEABRP CN1CC[NH+]([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H]([NH+]6CCN(C)CC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)CC1 ZINC000118917485 569863228 /nfs/dbraw/zinc/86/32/28/569863228.db2.gz RKCQYHLOQCFYLT-KPGRSMDWSA-N 2 0 488.761 2.203 40 0 JEABRP CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)C[NH+](C)C)C2)CC1 ZINC000257311024 570141723 /nfs/dbraw/zinc/14/17/23/570141723.db2.gz UHPRGCLISRGCNW-QHCPKHFHSA-N 2 0 451.011 2.053 40 0 JEABRP CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCC[NH+](C)C ZINC000036384846 563128571 /nfs/dbraw/zinc/12/85/71/563128571.db2.gz PVLNXRKLOOLQLS-UHFFFAOYSA-N 2 0 475.659 2.269 40 0 JEABRP CN1CC[NH+]([C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H]([NH+]6CCN(C)CC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)CC1 ZINC000253501284 570102477 /nfs/dbraw/zinc/10/24/77/570102477.db2.gz RKCQYHLOQCFYLT-FNMCCJOISA-N 2 0 488.761 2.203 40 0 JEABRP CC(=O)N[C@]12CN(C(=O)c3ccc(OCC[NH+](C)C)cc3)[C@H](c3ccccc3)[C@H]1C[NH2+]CC2 ZINC000257336286 570149332 /nfs/dbraw/zinc/14/93/32/570149332.db2.gz YNTVAESROUVKFU-DGWZTRNLSA-N 2 0 450.583 2.309 40 0 JEABRP CC(C)N1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)N2CCN(C)CC2)C(=O)C1 ZINC000253405418 570097035 /nfs/dbraw/zinc/09/70/35/570097035.db2.gz SHUHOYRPPGWHCV-WGTHZCDXSA-N 2 0 468.642 2.474 40 0 JEABRP CN1CC[NH+]([C@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H]([NH+]6CCN(C)CC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)CC1 ZINC000253501286 570102487 /nfs/dbraw/zinc/10/24/87/570102487.db2.gz RKCQYHLOQCFYLT-LRHUIFALSA-N 2 0 488.761 2.203 40 0 JEABRP COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+](C)C ZINC000257202090 570108516 /nfs/dbraw/zinc/10/85/16/570108516.db2.gz AKJZYMBLXHWKNJ-ZEQRLZLVSA-N 2 0 454.615 2.003 40 0 JEABRP CN1CC[NH+]([C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H]([NH+]6CCN(C)CC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CC1 ZINC000118917483 569863199 /nfs/dbraw/zinc/86/31/99/569863199.db2.gz RKCQYHLOQCFYLT-ICGWREDKSA-N 2 0 488.761 2.203 40 0 JEABRP CCCN1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)N2CCN(C)CC2)C(=O)C1 ZINC000253405414 570097103 /nfs/dbraw/zinc/09/71/03/570097103.db2.gz SGUPPTOZKPJDLL-WGTHZCDXSA-N 2 0 468.642 2.476 40 0 JEABRP CN1CC[NH+]([C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H]([NH+]6CCN(C)CC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)CC1 ZINC000253501281 570102473 /nfs/dbraw/zinc/10/24/73/570102473.db2.gz RKCQYHLOQCFYLT-CUBAKUBESA-N 2 0 488.761 2.203 40 0 JEABRP O=C(Nc1ccc(C2=[NH+]CCN2)c(O)c1)c1ccc(C(=O)Nc2ccc(C3=[NH+]CCN3)c(O)c2)cc1 ZINC000001707934 553984020 /nfs/dbraw/zinc/98/40/20/553984020.db2.gz PSFVURWAMKWKIO-UHFFFAOYSA-N 2 0 484.516 2.302 40 0 JEABRP COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)ccc1OCCC[NH+](C)C ZINC000257261646 570126884 /nfs/dbraw/zinc/12/68/84/570126884.db2.gz LIGHIDVGXDPDNJ-DQEYMECFSA-N 2 0 468.642 2.393 40 0 JEABRP Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)ncn1 ZINC000257311785 570141971 /nfs/dbraw/zinc/14/19/71/570141971.db2.gz UKZOWFZLPCMBBJ-RUZDIDTESA-N 2 0 453.587 2.363 40 0 JEABRP COc1cc(C[N@@H+]2CCC[C@H]3OC[C@@H](NC(C)=O)[C@](C)(O)C[C@H]32)ccc1OCCC[NH+](C)C ZINC000257261207 570126747 /nfs/dbraw/zinc/12/67/47/570126747.db2.gz LGEIRDXVYFQDGU-OVSMBABESA-N 2 0 463.619 2.035 40 0 JEABRP CNC(=O)c1cccc([C@H]2CN(C(=O)c3cc(C4(C)CC[NH+](C)CC4)nc(C)n3)CCN2C)c1 ZINC000257318341 570143922 /nfs/dbraw/zinc/14/39/22/570143922.db2.gz VNMREVWWGKYFJI-JOCHJYFZSA-N 2 0 464.614 2.257 40 0 JEABRP Cc1ccc(C)n1-n1c(CCCN2C[C@@H](C)[NH2+][C@@H](C)C2)nnc1CCCN1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000225153527 569978463 /nfs/dbraw/zinc/97/84/63/569978463.db2.gz JMPKSSQQNXNXKR-COPRSSIGSA-N 2 0 470.710 2.237 40 0 JEABRP CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)ncn1 ZINC000257317807 570143788 /nfs/dbraw/zinc/14/37/88/570143788.db2.gz VLGFZHHGJXTHPC-RUZDIDTESA-N 2 0 468.602 2.096 40 0 JEABRP Nc1cc(C(=O)Nc2cccc(C3=[NH+]CCN3)c2)ccc1C(=O)Nc1cccc(C2=[NH+]CCN2)c1 ZINC000001681989 194131466 /nfs/dbraw/zinc/13/14/66/194131466.db2.gz HLNSATWHOGODEH-UHFFFAOYSA-N 2 0 467.533 2.473 40 0 JEABRP CN1CC[NH+]([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H]([NH+]6CCN(C)CC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CC1 ZINC000118917482 569863191 /nfs/dbraw/zinc/86/31/91/569863191.db2.gz RKCQYHLOQCFYLT-HVDDWOPDSA-N 2 0 488.761 2.203 40 0 JEABRP Nc1cc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)ccc1C(=O)Nc1ccc(C2=[NH+]CCN2)cc1 ZINC000001681992 194131398 /nfs/dbraw/zinc/13/13/98/194131398.db2.gz KBFIYIGZMVLRNL-UHFFFAOYSA-N 2 0 467.533 2.473 40 0 JEABRP O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1cncc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c1 ZINC000001691660 194131677 /nfs/dbraw/zinc/13/16/77/194131677.db2.gz LLSIUFRPFHKOPH-UHFFFAOYSA-N 2 0 453.506 2.286 40 0 JEABRP CC[NH+](CC)CCCNC(=S)N(CC[NH+](C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006193076 520619727 /nfs/dbraw/zinc/61/97/27/520619727.db2.gz CZGBZFNOZUIRFX-UHFFFAOYSA-N 2 0 461.632 2.227 40 0 JEABRP CN1CC[NH+]([C@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H]([NH+]6CCN(C)CC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)CC1 ZINC000253501289 570102488 /nfs/dbraw/zinc/10/24/88/570102488.db2.gz RKCQYHLOQCFYLT-QQNZGCDDSA-N 2 0 488.761 2.203 40 0 JEABRP C[NH+](C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)C3(C)CC[NH+](C)CC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257243254 570121020 /nfs/dbraw/zinc/12/10/20/570121020.db2.gz IGBHOZOUFJAXMY-VWPJXBASSA-N 2 0 487.685 2.372 40 0 JEABRP CC1CC[NH+](CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1 ZINC000257256201 570124994 /nfs/dbraw/zinc/12/49/94/570124994.db2.gz KKLPWXADYTVKAW-URXFXBBRSA-N 2 0 474.621 2.318 40 0 JEABRP CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)C[NH+](C)C)C2)CC1 ZINC000257311023 570141711 /nfs/dbraw/zinc/14/17/11/570141711.db2.gz UHPRGCLISRGCNW-HSZRJFAPSA-N 2 0 451.011 2.053 40 0 JEABRP Cc1ccc(C)n1-n1c(CCCN2C[C@@H](C)[NH2+][C@H](C)C2)nnc1CCCN1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000225153601 569978482 /nfs/dbraw/zinc/97/84/82/569978482.db2.gz JMPKSSQQNXNXKR-YSFYHYPLSA-N 2 0 470.710 2.237 40 0 JEABRP C[NH+](C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)C3(C)CC[NH+](C)CC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257243253 570121054 /nfs/dbraw/zinc/12/10/54/570121054.db2.gz IGBHOZOUFJAXMY-ULXNZBPTSA-N 2 0 487.685 2.372 40 0 JEABRP CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]([NH2+]Cc2cccc(OCC[NH+]3CCCCC3)c2)[C@H](O)C1 ZINC000257277130 570131784 /nfs/dbraw/zinc/13/17/84/570131784.db2.gz NWOCYXYOJHGIFR-YMPZKCBVSA-N 2 0 463.619 2.372 40 0 JEABRP CN1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253401270 570096522 /nfs/dbraw/zinc/09/65/22/570096522.db2.gz MQVIVASVYZSQET-BQGLBXTDSA-N 2 0 454.615 2.134 40 0 JEABRP CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cc(C4(C)CC[NH+](C)CC4)nc(C)n3)CCN2C)c1 ZINC000257318342 570143938 /nfs/dbraw/zinc/14/39/38/570143938.db2.gz VNMREVWWGKYFJI-QFIPXVFZSA-N 2 0 464.614 2.257 40 0 JEABRP CNc1cc(N2CCC[C@](O)(CNC(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)ncn1 ZINC000257338889 570150144 /nfs/dbraw/zinc/15/01/44/570150144.db2.gz YZHQSNTVVKGFIN-VWLOTQADSA-N 2 0 468.602 2.144 40 0 JEABRP Cc1ccc(C)n1-n1c(CCCN2C[C@H](C)[NH2+][C@@H](C)C2)nnc1CCCN1C[C@H](C)[NH2+][C@@H](C)C1 ZINC000260572157 570154410 /nfs/dbraw/zinc/15/44/10/570154410.db2.gz JMPKSSQQNXNXKR-CMOCDZPBSA-N 2 0 470.710 2.237 40 0 JEABRP O=C(NCC[NH+]1CCCCC1)NC[C@@H]1CCC[C@@H](CNC(=O)NCC[NH+]2CCCCC2)C1 ZINC000016138041 526305249 /nfs/dbraw/zinc/30/52/49/526305249.db2.gz VTWJDHBBYZPMHS-FGZHOGPDSA-N 2 0 450.672 2.363 40 0 JEABRP CNc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C2)ncn1 ZINC000257338888 570150159 /nfs/dbraw/zinc/15/01/59/570150159.db2.gz YZHQSNTVVKGFIN-RUZDIDTESA-N 2 0 468.602 2.144 40 0 JEABRP O=C(CSCSCC(=O)Nc1ccc(C2=[NH+]CCN2)cc1)Nc1ccc(C2=[NH+]CCN2)cc1 ZINC000001760512 194135092 /nfs/dbraw/zinc/13/50/92/194135092.db2.gz MOTSNDFSONOJSX-UHFFFAOYSA-N 2 0 482.635 2.387 40 0 JEABRP O=C(NCC[NH+]1CCCCC1)NC[C@@H]1CCC[C@H](CNC(=O)NCC[NH+]2CCCCC2)C1 ZINC000016138046 526305973 /nfs/dbraw/zinc/30/59/73/526305973.db2.gz VTWJDHBBYZPMHS-SZPZYZBQSA-N 2 0 450.672 2.363 40 0 JEABRP Cc1ccc(C)n1-n1c(CCCN2C[C@@H](C)[NH2+][C@@H](C)C2)nnc1CCCN1C[C@H](C)[NH2+][C@@H](C)C1 ZINC000225153561 569978451 /nfs/dbraw/zinc/97/84/51/569978451.db2.gz JMPKSSQQNXNXKR-MYGLTJDJSA-N 2 0 470.710 2.237 40 0 JEABRP CC[NH+](CC)CCOc1ccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC[NH+](CC)CC)cc1 ZINC000004775302 520698018 /nfs/dbraw/zinc/69/80/18/520698018.db2.gz FKFDMSADRPVKMZ-UHFFFAOYSA-N 2 0 484.645 2.087 40 0 JEABRP O=C(NCC[NH+]1CCCCC1)NC[C@H]1CCC[C@H](CNC(=O)NCC[NH+]2CCCCC2)C1 ZINC000016138048 526306721 /nfs/dbraw/zinc/30/67/21/526306721.db2.gz VTWJDHBBYZPMHS-VXKWHMMOSA-N 2 0 450.672 2.363 40 0 JEABRP CN1CC[NH+]([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H]([NH+]6CCN(C)CC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)CC1 ZINC000118917484 569863197 /nfs/dbraw/zinc/86/31/97/569863197.db2.gz RKCQYHLOQCFYLT-WJZVUUHWSA-N 2 0 488.761 2.203 40 0 JEABRP Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)ncn1 ZINC000257311786 570142018 /nfs/dbraw/zinc/14/20/18/570142018.db2.gz UKZOWFZLPCMBBJ-VWLOTQADSA-N 2 0 453.587 2.363 40 0 JEABRP CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3cccc(OCC[NH+]4CCCC4)c3)C2)ncn1 ZINC000257317808 570143782 /nfs/dbraw/zinc/14/37/82/570143782.db2.gz VLGFZHHGJXTHPC-VWLOTQADSA-N 2 0 468.602 2.096 40 0 JEABRP