smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC[C@@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005313130 556044730 /nfs/dbraw/zinc/04/47/30/556044730.db2.gz ZPJQVEQUFPDKTJ-AWEZNQCLSA-N 1 1 444.492 -0.376 50 0 IBAAMO COc1ccc(OC[C@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005313133 556044726 /nfs/dbraw/zinc/04/47/26/556044726.db2.gz ZPJQVEQUFPDKTJ-CQSZACIVSA-N 1 1 444.492 -0.376 50 0 IBAAMO Cc1ccccc1OC[C@H](O)Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313232 556044761 /nfs/dbraw/zinc/04/47/61/556044761.db2.gz MMQKLGLYGRTHAI-OAHLLOKOSA-N 1 1 428.493 -0.077 50 0 IBAAMO Cc1ccccc1OC[C@@H](O)Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313239 556044766 /nfs/dbraw/zinc/04/47/66/556044766.db2.gz MMQKLGLYGRTHAI-HNNXBMFYSA-N 1 1 428.493 -0.077 50 0 IBAAMO Cc1ccccc1OC[C@H](O)Cn1c2c(nc1N1CC[NH+](C)CC1)n(C)c(=O)n(C)c2=O ZINC000005360325 556047983 /nfs/dbraw/zinc/04/79/83/556047983.db2.gz DUJGWNODLRGPLJ-MRXNPFEDSA-N 1 1 442.520 -0.066 50 0 IBAAMO Cc1ccccc1OC[C@@H](O)Cn1c2c(nc1N1CC[NH+](C)CC1)n(C)c(=O)n(C)c2=O ZINC000005360331 556047932 /nfs/dbraw/zinc/04/79/32/556047932.db2.gz DUJGWNODLRGPLJ-INIZCTEOSA-N 1 1 442.520 -0.066 50 0 IBAAMO Cc1cccc(OC[C@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000009013353 569496642 /nfs/dbraw/zinc/49/66/42/569496642.db2.gz LGVQWPKUEJHABM-OAHLLOKOSA-N 1 1 428.493 -0.077 50 0 IBAAMO Cc1ccc(OC[C@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009014285 569496685 /nfs/dbraw/zinc/49/66/85/569496685.db2.gz BMCYERMGTRYYHR-OAHLLOKOSA-N 1 1 428.493 -0.077 50 0 IBAAMO Cc1cccc(OC[C@@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000009014749 569496717 /nfs/dbraw/zinc/49/67/17/569496717.db2.gz LGVQWPKUEJHABM-HNNXBMFYSA-N 1 1 428.493 -0.077 50 0 IBAAMO Cc1ccc(OC[C@@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009014855 569496719 /nfs/dbraw/zinc/49/67/19/569496719.db2.gz BMCYERMGTRYYHR-HNNXBMFYSA-N 1 1 428.493 -0.077 50 0 IBAAMO Cc1cccc(OC[C@H](O)Cn2c3c([nH]c2=NN2CC[NH+](C)CC2)n(C)c(=O)[nH]c3=O)c1 ZINC000009015308 569496735 /nfs/dbraw/zinc/49/67/35/569496735.db2.gz WENTZYMTXQADKZ-OAHLLOKOSA-N 1 1 443.508 -0.254 50 0 IBAAMO Cc1cccc(OC[C@@H](O)Cn2c3c([nH]c2=NN2CC[NH+](C)CC2)n(C)c(=O)[nH]c3=O)c1 ZINC000009015309 569496722 /nfs/dbraw/zinc/49/67/22/569496722.db2.gz WENTZYMTXQADKZ-HNNXBMFYSA-N 1 1 443.508 -0.254 50 0 IBAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000009282240 569518672 /nfs/dbraw/zinc/51/86/72/569518672.db2.gz BIWMSCMHHHZPHB-HNNXBMFYSA-N 1 1 428.493 -0.375 50 0 IBAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000009282241 569518688 /nfs/dbraw/zinc/51/86/88/569518688.db2.gz BIWMSCMHHHZPHB-OAHLLOKOSA-N 1 1 428.493 -0.375 50 0 IBAAMO Cc1cccc(OC[C@H](O)Cn2c3c(nc2N2CC[NH+](C)CC2)n(C)c(=O)n(C)c3=O)c1 ZINC000009292662 569519979 /nfs/dbraw/zinc/51/99/79/569519979.db2.gz DIZAXDMMGFDTCP-MRXNPFEDSA-N 1 1 442.520 -0.066 50 0 IBAAMO Cc1cccc(OC[C@@H](O)Cn2c3c(nc2N2CC[NH+](C)CC2)n(C)c(=O)n(C)c3=O)c1 ZINC000009292664 569520074 /nfs/dbraw/zinc/52/00/74/569520074.db2.gz DIZAXDMMGFDTCP-INIZCTEOSA-N 1 1 442.520 -0.066 50 0 IBAAMO CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C(=O)N1CC[NH+](C)CC1 ZINC000015775721 568823405 /nfs/dbraw/zinc/82/34/05/568823405.db2.gz LUMBEYFVSZQYQE-IBGZPJMESA-N 1 1 436.534 -0.241 50 0 IBAAMO CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@@H]1C(=O)N1CC[NH+](C)CC1 ZINC000015775723 568823432 /nfs/dbraw/zinc/82/34/32/568823432.db2.gz LUMBEYFVSZQYQE-LJQANCHMSA-N 1 1 436.534 -0.241 50 0 IBAAMO COCCCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000015868970 556559746 /nfs/dbraw/zinc/55/97/46/556559746.db2.gz YOXNHQCMZHIWQX-UHFFFAOYSA-N 1 1 435.568 -0.043 50 0 IBAAMO C[NH+]1CCN(C(=O)CN2c3cc(S(=O)(=O)N4CCOCC4)ccc3OCC2=O)CC1 ZINC000015944092 563020159 /nfs/dbraw/zinc/02/01/59/563020159.db2.gz COAKXNJPFBEEMG-UHFFFAOYSA-N 1 1 438.506 -0.793 50 0 IBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000017170360 569175519 /nfs/dbraw/zinc/17/55/19/569175519.db2.gz GNIZACPSPIVUCM-GOSISDBHSA-N 1 1 448.520 -0.257 50 0 IBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000017170362 569175468 /nfs/dbraw/zinc/17/54/68/569175468.db2.gz GNIZACPSPIVUCM-SFHVURJKSA-N 1 1 448.520 -0.257 50 0 IBAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(C[C@@H](O)c3ccccc3)c2c(=O)n(C)c1=O ZINC000020070113 569333445 /nfs/dbraw/zinc/33/34/45/569333445.db2.gz NFSAROQNKMZXKA-MRXNPFEDSA-N 1 1 428.493 -0.718 50 0 IBAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(C[C@H](O)c3ccccc3)c2c(=O)n(C)c1=O ZINC000020070115 569333391 /nfs/dbraw/zinc/33/33/91/569333391.db2.gz NFSAROQNKMZXKA-INIZCTEOSA-N 1 1 428.493 -0.718 50 0 IBAAMO CC[NH+]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1 ZINC000020286710 569359130 /nfs/dbraw/zinc/35/91/30/569359130.db2.gz NHFJQGLMJXYEIT-UHFFFAOYSA-N 1 1 437.522 -0.978 50 0 IBAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(CCSc3ncccn3)c2c(=O)[nH]c1=O ZINC000020441854 527121553 /nfs/dbraw/zinc/12/15/53/527121553.db2.gz ZBZDSMYCYROCDW-UHFFFAOYSA-N 1 1 432.510 -0.880 50 0 IBAAMO COc1ccc(CCn2c(N3CC[NH+](CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000020479380 523986376 /nfs/dbraw/zinc/98/63/76/523986376.db2.gz IAXUTSOXFKKJLU-UHFFFAOYSA-N 1 1 428.493 -0.211 50 0 IBAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(CCSc3ncccn3)c2c(=O)n(C)c1=O ZINC000020518160 527121355 /nfs/dbraw/zinc/12/13/55/527121355.db2.gz KGDSMIOCOFYHTL-UHFFFAOYSA-N 1 1 446.537 -0.870 50 0 IBAAMO CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000020555912 519723274 /nfs/dbraw/zinc/72/32/74/519723274.db2.gz SQKLHMWIYBYFFB-SFHVURJKSA-N 1 1 430.509 -0.452 50 0 IBAAMO CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000020555915 519722562 /nfs/dbraw/zinc/72/25/62/519722562.db2.gz SQKLHMWIYBYFFB-GOSISDBHSA-N 1 1 430.509 -0.452 50 0 IBAAMO CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCC[NH+]1CCN(C)CC1 ZINC000021887749 521663449 /nfs/dbraw/zinc/66/34/49/521663449.db2.gz BXQYFHOXMDPMIK-UHFFFAOYSA-N 1 1 442.582 -0.202 50 0 biogenic IBAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(CCCSc3ncccn3)c2c(=O)[nH]c1=O ZINC000022409191 527120969 /nfs/dbraw/zinc/12/09/69/527120969.db2.gz VQSOJSQBUGRAIN-UHFFFAOYSA-N 1 1 446.537 -0.490 50 0 IBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1 ZINC000022610766 527669803 /nfs/dbraw/zinc/66/98/03/527669803.db2.gz SMJWCODLFVXTHS-AWEZNQCLSA-N 1 1 446.551 -0.950 50 0 IBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1 ZINC000022610769 527669765 /nfs/dbraw/zinc/66/97/65/527669765.db2.gz SMJWCODLFVXTHS-CQSZACIVSA-N 1 1 446.551 -0.950 50 0 IBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000022610799 527670224 /nfs/dbraw/zinc/67/02/24/527670224.db2.gz LOKZANNVTKMWTK-SFHVURJKSA-N 1 1 448.476 -0.832 50 0 IBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000022610802 527669787 /nfs/dbraw/zinc/66/97/87/527669787.db2.gz LOKZANNVTKMWTK-GOSISDBHSA-N 1 1 448.476 -0.832 50 0 IBAAMO O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000022914644 526770174 /nfs/dbraw/zinc/77/01/74/526770174.db2.gz DXMQAVXVVWWCGK-OAQYLSRUSA-N 1 1 429.565 -0.147 50 0 IBAAMO O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000022914650 526769269 /nfs/dbraw/zinc/76/92/69/526769269.db2.gz DXMQAVXVVWWCGK-NRFANRHFSA-N 1 1 429.565 -0.147 50 0 IBAAMO Cn1c2nc(CN3CC[NH+](CCO)CC3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000022924087 557048319 /nfs/dbraw/zinc/04/83/19/557048319.db2.gz ODPBSNZVAJAWFB-UHFFFAOYSA-N 1 1 426.521 -0.214 50 0 IBAAMO CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CC[NH+](CCO)CC2)cc1 ZINC000022933505 518363389 /nfs/dbraw/zinc/36/33/89/518363389.db2.gz CWNOKKVSCBJANR-IBGZPJMESA-N 1 1 445.520 -0.005 50 0 IBAAMO CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](CCO)CC2)cc1 ZINC000022933508 557051301 /nfs/dbraw/zinc/05/13/01/557051301.db2.gz CWNOKKVSCBJANR-LJQANCHMSA-N 1 1 445.520 -0.005 50 0 IBAAMO COCCN(C(=O)CN1CC[NH+](C)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000023467728 557093246 /nfs/dbraw/zinc/09/32/46/557093246.db2.gz KEERKWKFORMKQH-UHFFFAOYSA-N 1 1 430.509 -0.606 50 0 IBAAMO O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCC[NH+]1CCOCC1 ZINC000025514938 568662164 /nfs/dbraw/zinc/66/21/64/568662164.db2.gz ZXIGLNGUZSGSLV-UHFFFAOYSA-N 1 1 427.523 -0.075 50 0 IBAAMO COC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccccc1)C(C)C ZINC000032124119 569460360 /nfs/dbraw/zinc/46/03/60/569460360.db2.gz DPWOYNQWSJVSQP-GVDBMIGSSA-N 1 1 434.541 -0.382 50 0 biogenic IBAAMO COC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)Cc1ccccc1)C(C)C ZINC000032124120 569460381 /nfs/dbraw/zinc/46/03/81/569460381.db2.gz DPWOYNQWSJVSQP-BRWVUGGUSA-N 1 1 434.541 -0.382 50 0 biogenic IBAAMO CN1CCN(CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000035401503 523900249 /nfs/dbraw/zinc/90/02/49/523900249.db2.gz CHFKTGPIQJBISC-UHFFFAOYSA-N 1 1 441.573 -0.114 50 0 IBAAMO CN1CCN(CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cccc(F)c2)CC1 ZINC000035401515 523898963 /nfs/dbraw/zinc/89/89/63/523898963.db2.gz HRZADXQUDVCCRD-UHFFFAOYSA-N 1 1 441.573 -0.114 50 0 IBAAMO CCn1c(=O)cc(C(=O)NCCC[NH+]2CCN(C)CC2)c2c(=O)n(CC)c(=O)n(C)c21 ZINC000035422347 523104540 /nfs/dbraw/zinc/10/45/40/523104540.db2.gz PDLSDDYVFOKIAK-UHFFFAOYSA-N 1 1 432.525 -0.731 50 0 IBAAMO CCN1CC[NH+](CCCNC(=O)c2cc(=O)n(CC)c3c2c(=O)n(CC)c(=O)n3C)CC1 ZINC000035422349 521680999 /nfs/dbraw/zinc/68/09/99/521680999.db2.gz TZQADMWOJXDSIX-UHFFFAOYSA-N 1 1 446.552 -0.341 50 0 IBAAMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1 ZINC000040058724 569484678 /nfs/dbraw/zinc/48/46/78/569484678.db2.gz VWIPUKORJWYYCX-QGZVFWFLSA-N 1 1 438.550 -0.106 50 0 IBAAMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1 ZINC000040058727 569484647 /nfs/dbraw/zinc/48/46/47/569484647.db2.gz VWIPUKORJWYYCX-KRWDZBQOSA-N 1 1 438.550 -0.106 50 0 IBAAMO CN1CCN(CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cccs2)CC1 ZINC000045945352 557553996 /nfs/dbraw/zinc/55/39/96/557553996.db2.gz VGLHCMQTOYRLQB-UHFFFAOYSA-N 1 1 429.612 -0.192 50 0 IBAAMO Cc1ccc(C)c(S(=O)(=O)N(CCN2CCN(C)CC2)CC(=O)N2CC[NH2+]CC2)c1 ZINC000045974792 557556574 /nfs/dbraw/zinc/55/65/74/557556574.db2.gz QFZKJZHQWKLEJN-UHFFFAOYSA-N 1 1 437.610 -0.027 50 0 IBAAMO CCc1ccc(S(=O)(=O)N(CCN2CCN(C)CC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974796 557556622 /nfs/dbraw/zinc/55/66/22/557556622.db2.gz KADVXNHHMANRKP-UHFFFAOYSA-N 1 1 437.610 -0.081 50 0 IBAAMO Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N1CCC([N@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000058370705 556783787 /nfs/dbraw/zinc/78/37/87/556783787.db2.gz LGRLVVZFDSYILI-SWLSCSKDSA-N 1 1 427.527 -0.101 50 0 IBAAMO Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N1CCC([N@H+]2CCC[C@H]2C(N)=O)CC1 ZINC000058370707 556783695 /nfs/dbraw/zinc/78/36/95/556783695.db2.gz LGRLVVZFDSYILI-WFASDCNBSA-N 1 1 427.527 -0.101 50 0 IBAAMO Cn1c(=O)n(CC(=O)NCCC[NH+]2CCOCC2)c(=O)c2cnc(-c3ccccc3)nc21 ZINC000065057359 569095145 /nfs/dbraw/zinc/09/51/45/569095145.db2.gz WTXUWQRCRGLFPY-UHFFFAOYSA-N 1 1 438.488 -0.004 50 0 IBAAMO C[C@@H](CNC(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1)[NH+]1CCN(c2ccccc2)CC1 ZINC000078902924 569320121 /nfs/dbraw/zinc/32/01/21/569320121.db2.gz QGROWTINSYIUEX-HNNXBMFYSA-N 1 1 448.549 -0.281 50 0 IBAAMO C[C@H](CNC(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1)[NH+]1CCN(c2ccccc2)CC1 ZINC000078902929 569320117 /nfs/dbraw/zinc/32/01/17/569320117.db2.gz QGROWTINSYIUEX-OAHLLOKOSA-N 1 1 448.549 -0.281 50 0 IBAAMO CC[C@H](O)C[NH+]1CCN(c2ncc(C(=O)OC)cc2S(=O)(=O)N2CCOCC2)CC1 ZINC000084733529 568800406 /nfs/dbraw/zinc/80/04/06/568800406.db2.gz GSUPNAJNCHENGK-INIZCTEOSA-N 1 1 442.538 -0.218 50 0 IBAAMO CC[C@@H](O)C[NH+]1CCN(c2ncc(C(=O)OC)cc2S(=O)(=O)N2CCOCC2)CC1 ZINC000084733543 568800513 /nfs/dbraw/zinc/80/05/13/568800513.db2.gz GSUPNAJNCHENGK-MRXNPFEDSA-N 1 1 442.538 -0.218 50 0 IBAAMO COCCN1[C@@H]2CC[N@H+](C3CCOCC3)C[C@@]2(C(=O)N2CCOCC2)CCS1(=O)=O ZINC000575559423 1073523493 /nfs/dbraw/zinc/52/34/93/1073523493.db2.gz OUXCCZKXNKPTLH-QUCCMNQESA-N 1 1 445.582 -0.233 50 0 IBAAMO O=C1CCCn2cc(nn2)CNC(=O)[C@H]2C[NH2+]CCN2C(=O)[C@H](Cc2ccccc2)N1 ZINC000952863152 1074122203 /nfs/dbraw/zinc/12/22/03/1074122203.db2.gz TZCXYQFVKQVQLY-ZWKOTPCHSA-N 1 1 425.493 -0.784 50 0 IBAAMO