smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+](CCCNC(=S)Nc1ccc(N2CCCC2=O)c(C)c1)c1ccc(C)cc1 ZINC000225734863 568669456 /nfs/dbraw/zinc/66/94/56/568669456.db2.gz GOFZGQRSPDVVMZ-UHFFFAOYSA-N 1 2 424.614 4.633 40 10 HJCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(N2CCCC2=O)c(C)c1)c1ccc(C)cc1 ZINC000225734863 568669458 /nfs/dbraw/zinc/66/94/58/568669458.db2.gz GOFZGQRSPDVVMZ-UHFFFAOYSA-N 1 2 424.614 4.633 40 10 HJCBLO CCOC(=O)c1ccc(NC(=S)NCCC[N@H+](CC)c2ccc(C)cc2)c(C)c1 ZINC000225734460 568669174 /nfs/dbraw/zinc/66/91/74/568669174.db2.gz BGNJUKTZDMQMKM-UHFFFAOYSA-N 1 2 413.587 4.683 40 10 HJCBLO CCOC(=O)c1ccc(NC(=S)NCCC[N@@H+](CC)c2ccc(C)cc2)c(C)c1 ZINC000225734460 568669177 /nfs/dbraw/zinc/66/91/77/568669177.db2.gz BGNJUKTZDMQMKM-UHFFFAOYSA-N 1 2 413.587 4.683 40 10 HJCBLO CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222788255 568526612 /nfs/dbraw/zinc/52/66/12/568526612.db2.gz ITFDTHLFYOBFNH-XZOQPEGZSA-N 1 2 419.598 4.548 40 10 HJCBLO COc1ccc([N@@H+]2CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cc1 ZINC000036753147 558803011 /nfs/dbraw/zinc/80/30/11/558803011.db2.gz IELOPBSCEQHMRT-VGSWGCGISA-N 1 2 407.539 4.539 40 10 HJCBLO COc1ccc([N@H+]2CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cc1 ZINC000036753147 558803013 /nfs/dbraw/zinc/80/30/13/558803013.db2.gz IELOPBSCEQHMRT-VGSWGCGISA-N 1 2 407.539 4.539 40 10 HJCBLO COc1ccc([N@@H+]2CCC[C@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)cc1 ZINC000019657280 569345821 /nfs/dbraw/zinc/34/58/21/569345821.db2.gz IELOPBSCEQHMRT-HTAPYJJXSA-N 1 2 407.539 4.539 40 10 HJCBLO COc1ccc([N@H+]2CCC[C@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)cc1 ZINC000019657280 569345822 /nfs/dbraw/zinc/34/58/22/569345822.db2.gz IELOPBSCEQHMRT-HTAPYJJXSA-N 1 2 407.539 4.539 40 10 HJCBLO CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222788140 568526576 /nfs/dbraw/zinc/52/65/76/568526576.db2.gz ITFDTHLFYOBFNH-GOTSBHOMSA-N 1 2 419.598 4.548 40 10 HJCBLO Nc1c2cc3c(nc2sc1C(=O)Oc1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000019683203 558957105 /nfs/dbraw/zinc/95/71/05/558957105.db2.gz ZTPMYBANOBHNLA-UHFFFAOYSA-N 1 2 415.518 4.656 40 10 HJCBLO Nc1c2cc3c(nc2sc1C(=O)Oc1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000019683203 558957108 /nfs/dbraw/zinc/95/71/08/558957108.db2.gz ZTPMYBANOBHNLA-UHFFFAOYSA-N 1 2 415.518 4.656 40 10 HJCBLO CC[N@H+](CCCNC(=S)Nc1ccc(Br)cc1)c1ccc(C)cc1 ZINC000225732965 568668993 /nfs/dbraw/zinc/66/89/93/568668993.db2.gz AOYIODGWIPHKNL-UHFFFAOYSA-N 1 2 406.393 4.961 40 10 HJCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(Br)cc1)c1ccc(C)cc1 ZINC000225732965 568668995 /nfs/dbraw/zinc/66/89/95/568668995.db2.gz AOYIODGWIPHKNL-UHFFFAOYSA-N 1 2 406.393 4.961 40 10 HJCBLO CC[N@H+](CCCNC(=S)Nc1cc(C(=O)OC)ccc1Cl)c1ccc(C)cc1 ZINC000225734219 568669102 /nfs/dbraw/zinc/66/91/02/568669102.db2.gz PGWIGJKPOQBLTO-UHFFFAOYSA-N 1 2 419.978 4.638 40 10 HJCBLO CC[N@@H+](CCCNC(=S)Nc1cc(C(=O)OC)ccc1Cl)c1ccc(C)cc1 ZINC000225734219 568669106 /nfs/dbraw/zinc/66/91/06/568669106.db2.gz PGWIGJKPOQBLTO-UHFFFAOYSA-N 1 2 419.978 4.638 40 10 HJCBLO Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c12 ZINC000004982801 557620463 /nfs/dbraw/zinc/62/04/63/557620463.db2.gz MKGFDIUQLGATNU-UHFFFAOYSA-N 1 2 422.466 4.720 40 10 HJCBLO COc1ccccc1CN1CCC[N@H+](Cc2ccccc2OC)C1c1ccccc1O ZINC000019326087 558867762 /nfs/dbraw/zinc/86/77/62/558867762.db2.gz IUWIWUFWBAWPRJ-UHFFFAOYSA-N 1 2 418.537 4.816 40 10 HJCBLO COc1ccccc1CN1CCC[N@@H+](Cc2ccccc2OC)C1c1ccccc1O ZINC000019326087 558867764 /nfs/dbraw/zinc/86/77/64/558867764.db2.gz IUWIWUFWBAWPRJ-UHFFFAOYSA-N 1 2 418.537 4.816 40 10 HJCBLO CCOC(=O)c1ccc(C)c(NC(=S)NCCC[N@H+](CC)c2ccc(C)cc2)c1 ZINC000225734423 568668983 /nfs/dbraw/zinc/66/89/83/568668983.db2.gz BOSMNLVVIUZKHV-UHFFFAOYSA-N 1 2 413.587 4.683 40 10 HJCBLO CCOC(=O)c1ccc(C)c(NC(=S)NCCC[N@@H+](CC)c2ccc(C)cc2)c1 ZINC000225734423 568668985 /nfs/dbraw/zinc/66/89/85/568668985.db2.gz BOSMNLVVIUZKHV-UHFFFAOYSA-N 1 2 413.587 4.683 40 10 HJCBLO CCOC(=O)c1cccc(NC(=S)NCCC[N@H+](CC)c2ccc(C)cc2)c1C ZINC000225734381 568669211 /nfs/dbraw/zinc/66/92/11/568669211.db2.gz UFSLXAYAANGZFB-UHFFFAOYSA-N 1 2 413.587 4.683 40 10 HJCBLO CCOC(=O)c1cccc(NC(=S)NCCC[N@@H+](CC)c2ccc(C)cc2)c1C ZINC000225734381 568669213 /nfs/dbraw/zinc/66/92/13/568669213.db2.gz UFSLXAYAANGZFB-UHFFFAOYSA-N 1 2 413.587 4.683 40 10 HJCBLO C[C@H](NC(=O)c1ccc(Cn2cc[nH+]c2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854096 525212612 /nfs/dbraw/zinc/21/26/12/525212612.db2.gz GEQCDKNBQFMBDI-FQEVSTJZSA-N 1 2 402.542 4.659 40 10 HJCBLO CC[N@H+](CCCNC(=S)Nc1ccc(C)c(N2CCCC2=O)c1)c1ccc(C)cc1 ZINC000225734902 568669446 /nfs/dbraw/zinc/66/94/46/568669446.db2.gz JXDOJFTZXCRQEU-UHFFFAOYSA-N 1 2 424.614 4.633 40 10 HJCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(C)c(N2CCCC2=O)c1)c1ccc(C)cc1 ZINC000225734902 568669448 /nfs/dbraw/zinc/66/94/48/568669448.db2.gz JXDOJFTZXCRQEU-UHFFFAOYSA-N 1 2 424.614 4.633 40 10 HJCBLO Cc1ccc2[nH+]c(C)cc(OCC(=O)NCc3ccc(N4CCCCC4)cc3)c2c1 ZINC000141564329 569361434 /nfs/dbraw/zinc/36/14/34/569361434.db2.gz KINNVZTUITXTQQ-UHFFFAOYSA-N 1 2 403.526 4.537 40 10 HJCBLO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3cc(-c4ccccn4)c(=O)oc31)C2 ZINC000004188485 557526545 /nfs/dbraw/zinc/52/65/45/557526545.db2.gz XAUXRNPLUMFIHE-GKVSMKOHSA-N 1 2 404.510 4.961 40 10 HJCBLO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3cc(-c4ccccn4)c(=O)oc31)C2 ZINC000004188485 557526547 /nfs/dbraw/zinc/52/65/47/557526547.db2.gz XAUXRNPLUMFIHE-GKVSMKOHSA-N 1 2 404.510 4.961 40 10 HJCBLO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2ccccc2O)cc1 ZINC000019325911 558867683 /nfs/dbraw/zinc/86/76/83/558867683.db2.gz URUMPYLMYJXDQR-UHFFFAOYSA-N 1 2 418.537 4.816 40 10 HJCBLO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2ccccc2O)cc1 ZINC000019325911 558867684 /nfs/dbraw/zinc/86/76/84/558867684.db2.gz URUMPYLMYJXDQR-UHFFFAOYSA-N 1 2 418.537 4.816 40 10 HJCBLO CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2O)n2c3ccccc3[nH+]c2N1 ZINC000014607234 560846875 /nfs/dbraw/zinc/84/68/75/560846875.db2.gz RTYIWOMQHQYRAY-JOCHJYFZSA-N 1 2 414.440 4.809 40 10 HJCBLO CC[N@H+](CCCNC(=S)Nc1ccc(Cl)c(C(=O)OC)c1)c1ccc(C)cc1 ZINC000225734179 568669155 /nfs/dbraw/zinc/66/91/55/568669155.db2.gz YUETXYMVKUNUAN-UHFFFAOYSA-N 1 2 419.978 4.638 40 10 HJCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(Cl)c(C(=O)OC)c1)c1ccc(C)cc1 ZINC000225734179 568669157 /nfs/dbraw/zinc/66/91/57/568669157.db2.gz YUETXYMVKUNUAN-UHFFFAOYSA-N 1 2 419.978 4.638 40 10 HJCBLO C[C@@H](NC(=O)c1ccc(Cn2cc[nH+]c2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854094 525327497 /nfs/dbraw/zinc/32/74/97/525327497.db2.gz GEQCDKNBQFMBDI-HXUWFJFHSA-N 1 2 402.542 4.659 40 10 HJCBLO COc1ccc([N@@H+]2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cc1 ZINC000036753144 558802966 /nfs/dbraw/zinc/80/29/66/558802966.db2.gz IELOPBSCEQHMRT-JTSKRJEESA-N 1 2 407.539 4.539 40 10 HJCBLO COc1ccc([N@H+]2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cc1 ZINC000036753144 558802967 /nfs/dbraw/zinc/80/29/67/558802967.db2.gz IELOPBSCEQHMRT-JTSKRJEESA-N 1 2 407.539 4.539 40 10 HJCBLO Oc1ccc[nH+]c1N[C@H](c1ccc(OC(F)F)cc1)c1ccc2cccnc2c1O ZINC000054114290 569010008 /nfs/dbraw/zinc/01/00/08/569010008.db2.gz CYIOQPFKBMXKKE-GOSISDBHSA-N 1 2 409.392 4.844 40 10 HJCBLO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2O)cc1 ZINC000014607230 560846806 /nfs/dbraw/zinc/84/68/06/560846806.db2.gz AMZOEWRITNCDRI-HSZRJFAPSA-N 1 2 410.477 4.978 40 10 HJCBLO C[C@@H](NC(=O)c1ccc(Cn2cc[nH+]c2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000044854996 525327364 /nfs/dbraw/zinc/32/73/64/525327364.db2.gz UUEOXWCPHNIRAG-WOJBJXKFSA-N 1 2 402.542 4.659 40 10 HJCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408902420 560652183 /nfs/dbraw/zinc/65/21/83/560652183.db2.gz NKLKPCSFUVTRSV-HMMYKYKNSA-N 1 2 405.548 4.949 40 10 HJCBLO CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222788318 568526626 /nfs/dbraw/zinc/52/66/26/568526626.db2.gz ITFDTHLFYOBFNH-DHIUTWEWSA-N 1 2 419.598 4.548 40 10 HJCBLO CC[N@H+](CCCNC(=S)Nc1cccc(Br)c1)c1ccc(C)cc1 ZINC000225732925 568669043 /nfs/dbraw/zinc/66/90/43/568669043.db2.gz QTAFBHNPNBRPRD-UHFFFAOYSA-N 1 2 406.393 4.961 40 10 HJCBLO CC[N@@H+](CCCNC(=S)Nc1cccc(Br)c1)c1ccc(C)cc1 ZINC000225732925 568669047 /nfs/dbraw/zinc/66/90/47/568669047.db2.gz QTAFBHNPNBRPRD-UHFFFAOYSA-N 1 2 406.393 4.961 40 10 HJCBLO CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222788200 568526659 /nfs/dbraw/zinc/52/66/59/568526659.db2.gz ITFDTHLFYOBFNH-PKTZIBPZSA-N 1 2 419.598 4.548 40 10 HJCBLO CC[N@H+](CCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccc(OC)cc1 ZINC000224992959 568607825 /nfs/dbraw/zinc/60/78/25/568607825.db2.gz VVONIVMSZLUFQO-UHFFFAOYSA-N 1 2 404.938 4.539 40 10 HJCBLO CC[N@@H+](CCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccc(OC)cc1 ZINC000224992959 568607826 /nfs/dbraw/zinc/60/78/26/568607826.db2.gz VVONIVMSZLUFQO-UHFFFAOYSA-N 1 2 404.938 4.539 40 10 HJCBLO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2O)cc1 ZINC000014607231 560846880 /nfs/dbraw/zinc/84/68/80/560846880.db2.gz AMZOEWRITNCDRI-QHCPKHFHSA-N 1 2 410.477 4.978 40 10 HJCBLO C[C@H](NC(=O)c1ccc(Cn2cc[nH+]c2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260800692 568740207 /nfs/dbraw/zinc/74/02/07/568740207.db2.gz UUEOXWCPHNIRAG-PMACEKPBSA-N 1 2 402.542 4.659 40 10 HJCBLO COc1ccc([N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)cc1 ZINC000019657278 569345726 /nfs/dbraw/zinc/34/57/26/569345726.db2.gz IELOPBSCEQHMRT-VGOFRKELSA-N 1 2 407.539 4.539 40 10 HJCBLO COc1ccc([N@H+]2CCC[C@@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)cc1 ZINC000019657278 569345727 /nfs/dbraw/zinc/34/57/27/569345727.db2.gz IELOPBSCEQHMRT-VGOFRKELSA-N 1 2 407.539 4.539 40 10 HJCBLO C[C@@H](NC(=O)c1ccc(Cn2cc[nH+]c2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000044854997 569361003 /nfs/dbraw/zinc/36/10/03/569361003.db2.gz UUEOXWCPHNIRAG-VQTJNVASSA-N 1 2 402.542 4.659 40 10 HJCBLO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3cc(-c4ccccn4)c(=O)oc31)C2 ZINC000001177518 557228501 /nfs/dbraw/zinc/22/85/01/557228501.db2.gz XAUXRNPLUMFIHE-CRICUBBOSA-N 1 2 404.510 4.961 40 10 HJCBLO C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3cc(-c4ccccn4)c(=O)oc31)C2 ZINC000001177518 557228504 /nfs/dbraw/zinc/22/85/04/557228504.db2.gz XAUXRNPLUMFIHE-CRICUBBOSA-N 1 2 404.510 4.961 40 10 HJCBLO CC[N@H+](CCCNC(=S)Nc1ccc(OC)c2ncccc12)c1ccc(C)cc1 ZINC000225735390 568669417 /nfs/dbraw/zinc/66/94/17/568669417.db2.gz PLDJSZSPUUBDIT-UHFFFAOYSA-N 1 2 408.571 4.755 40 10 HJCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(OC)c2ncccc12)c1ccc(C)cc1 ZINC000225735390 568669420 /nfs/dbraw/zinc/66/94/20/568669420.db2.gz PLDJSZSPUUBDIT-UHFFFAOYSA-N 1 2 408.571 4.755 40 10 HJCBLO Oc1ccc[nH+]c1N[C@@H](c1ccc(OC(F)F)cc1)c1ccc2cccnc2c1O ZINC000054114293 569009999 /nfs/dbraw/zinc/00/99/99/569009999.db2.gz CYIOQPFKBMXKKE-SFHVURJKSA-N 1 2 409.392 4.844 40 10 HJCBLO CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2O)n2c3ccccc3[nH+]c2N1 ZINC000014607235 560846778 /nfs/dbraw/zinc/84/67/78/560846778.db2.gz RTYIWOMQHQYRAY-QFIPXVFZSA-N 1 2 414.440 4.809 40 10 HJCBLO CC[N@H+](CCCNC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccc(OC)cc1 ZINC000224982409 568607504 /nfs/dbraw/zinc/60/75/04/568607504.db2.gz UBOPATIHEJLZJL-UHFFFAOYSA-N 1 2 402.538 4.938 40 10 HJCBLO CC[N@@H+](CCCNC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccc(OC)cc1 ZINC000224982409 568607507 /nfs/dbraw/zinc/60/75/07/568607507.db2.gz UBOPATIHEJLZJL-UHFFFAOYSA-N 1 2 402.538 4.938 40 10 HJCBLO C[C@H](NC(=O)c1ccc(Cn2cc[nH+]c2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000223534003 568551140 /nfs/dbraw/zinc/55/11/40/568551140.db2.gz UUEOXWCPHNIRAG-UXHICEINSA-N 1 2 402.542 4.659 40 10 HJCBLO CC1=NN(c2ccc(Br)cc2C)C(=O)C1=C[NH2+]Nc1ccc(C)cc1C ZINC000408535961 557326064 /nfs/dbraw/zinc/32/60/64/557326064.db2.gz UVTWXVLOGBUETA-BOPFTXTBSA-N 1 2 413.319 4.597 40 10 HJCBLO