smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H]1CC2(C[N@@H+]1C(C)C)CCN(Cc1ccc(C)s1)CC2 ZINC000096051754 563978688 /nfs/dbraw/zinc/97/86/88/563978688.db2.gz CFOAIVOFQGPHMF-QGZVFWFLSA-N 1 3 336.545 3.768 40 0 EHABHO COC[C@H]1CC2(C[N@H+]1C(C)C)CCN(Cc1ccc(C)s1)CC2 ZINC000096051754 563978689 /nfs/dbraw/zinc/97/86/89/563978689.db2.gz CFOAIVOFQGPHMF-QGZVFWFLSA-N 1 3 336.545 3.768 40 0 EHABHO Cc1ccc(C[NH+]2CCC3(CCN(Cc4cccnc4)C3)CC2)s1 ZINC000096046510 563978134 /nfs/dbraw/zinc/97/81/34/563978134.db2.gz KHBAWFINNHLQNF-UHFFFAOYSA-N 1 3 341.524 3.940 40 0 EHABHO Cc1ccc(CN2CCC3(C[C@@H]3C[N@@H+](C)Cc3cccnc3)CC2)o1 ZINC000096238320 563980477 /nfs/dbraw/zinc/98/04/77/563980477.db2.gz LRNINHNTINOUMQ-LJQANCHMSA-N 1 3 339.483 3.717 40 0 EHABHO Cc1ccc(CN2CCC3(C[C@@H]3C[N@H+](C)Cc3cccnc3)CC2)o1 ZINC000096238320 563980478 /nfs/dbraw/zinc/98/04/78/563980478.db2.gz LRNINHNTINOUMQ-LJQANCHMSA-N 1 3 339.483 3.717 40 0 EHABHO CN(C)Cc1ccc(OCCCOc2ccc(C[NH+](C)C)cc2)cc1 ZINC000096837486 563962775 /nfs/dbraw/zinc/96/27/75/563962775.db2.gz MOUXMSAFWRMPPF-UHFFFAOYSA-N 1 3 342.483 3.658 40 0 EHABHO Cc1ccc(C[NH+]2CCC3(CCN(Cc4ccccn4)CC3)CC2)o1 ZINC000096047199 563978206 /nfs/dbraw/zinc/97/82/06/563978206.db2.gz XVOVEWGTYLGFPH-UHFFFAOYSA-N 1 3 339.483 3.861 40 0 EHABHO Cc1ccc(CN2CCC3(C[C@@H]([NH+]4CCCC4)CO3)CC2)cc1C ZINC000096220786 563980414 /nfs/dbraw/zinc/98/04/14/563980414.db2.gz HFQJAQQMMHNEEO-HXUWFJFHSA-N 1 3 328.500 3.523 40 0 EHABHO Cc1ccc(CN2CCC3(C[C@H]3C[N@@H+](C)Cc3cccnc3)CC2)o1 ZINC000096238321 563980453 /nfs/dbraw/zinc/98/04/53/563980453.db2.gz LRNINHNTINOUMQ-IBGZPJMESA-N 1 3 339.483 3.717 40 0 EHABHO Cc1ccc(CN2CCC3(C[C@H]3C[N@H+](C)Cc3cccnc3)CC2)o1 ZINC000096238321 563980454 /nfs/dbraw/zinc/98/04/54/563980454.db2.gz LRNINHNTINOUMQ-IBGZPJMESA-N 1 3 339.483 3.717 40 0 EHABHO COC[C@H]1CC2(C[N@@H+]1C(C)C)CCN(Cc1ccc(F)cc1)CC2 ZINC000096051756 563978729 /nfs/dbraw/zinc/97/87/29/563978729.db2.gz NKHGEXUKDBOAPX-LJQANCHMSA-N 1 3 334.479 3.537 40 0 EHABHO COC[C@H]1CC2(C[N@H+]1C(C)C)CCN(Cc1ccc(F)cc1)CC2 ZINC000096051756 563978730 /nfs/dbraw/zinc/97/87/30/563978730.db2.gz NKHGEXUKDBOAPX-LJQANCHMSA-N 1 3 334.479 3.537 40 0 EHABHO COC[C@@H]1CC2(C[N@@H+]1C(C)C)CCN(Cc1ccc(C)s1)CC2 ZINC000096051755 563978692 /nfs/dbraw/zinc/97/86/92/563978692.db2.gz CFOAIVOFQGPHMF-KRWDZBQOSA-N 1 3 336.545 3.768 40 0 EHABHO COC[C@@H]1CC2(C[N@H+]1C(C)C)CCN(Cc1ccc(C)s1)CC2 ZINC000096051755 563978693 /nfs/dbraw/zinc/97/86/93/563978693.db2.gz CFOAIVOFQGPHMF-KRWDZBQOSA-N 1 3 336.545 3.768 40 0 EHABHO CCCCC[C@H]1C[C@@H](NCCC[NH+](C)C)C=C(C)[C@@H]1C(=O)OCC ZINC000005163995 564031523 /nfs/dbraw/zinc/03/15/23/564031523.db2.gz JRFXBJKUUCWENF-FHWLQOOXSA-N 1 3 338.536 3.622 40 0 EHABHO Cc1c2ccc(C)cc2oc1CN1CCC([N@@H+](C)CCN(C)C)CC1 ZINC000019218018 212005980 /nfs/dbraw/zinc/00/59/80/212005980.db2.gz GOAUQUTUMQAXKT-UHFFFAOYSA-N 1 3 343.515 3.507 40 0 EHABHO Cc1c2ccc(C)cc2oc1CN1CCC([N@H+](C)CCN(C)C)CC1 ZINC000019218018 212005983 /nfs/dbraw/zinc/00/59/83/212005983.db2.gz GOAUQUTUMQAXKT-UHFFFAOYSA-N 1 3 343.515 3.507 40 0 EHABHO CN1CCC2(CC1)C[N@H+](CCc1ccccc1)Cc1ccccc1O2 ZINC000012365240 211356621 /nfs/dbraw/zinc/35/66/21/211356621.db2.gz OLLGALWWNQVTPQ-UHFFFAOYSA-N 1 3 336.479 3.588 40 0 EHABHO CN1CCC2(CC1)C[N@@H+](CCc1ccccc1)Cc1ccccc1O2 ZINC000012365240 211356624 /nfs/dbraw/zinc/35/66/24/211356624.db2.gz OLLGALWWNQVTPQ-UHFFFAOYSA-N 1 3 336.479 3.588 40 0 EHABHO C[C@@H]1CC(C)(C)[NH2+]CCSCc2ccccc2CSCCN1 ZINC000068604940 215321003 /nfs/dbraw/zinc/32/10/03/215321003.db2.gz XUFFRKBEAAENRG-OAHLLOKOSA-N 1 3 338.586 3.903 40 0 EHABHO C[C@@H]1CC(C)(C)NCCSCc2ccccc2CSCC[NH2+]1 ZINC000068604940 215321007 /nfs/dbraw/zinc/32/10/07/215321007.db2.gz XUFFRKBEAAENRG-OAHLLOKOSA-N 1 3 338.586 3.903 40 0 EHABHO C[N@H+](Cc1ccco1)[C@H]1CCC12CCN(Cc1ccccn1)CC2 ZINC000096051567 563978623 /nfs/dbraw/zinc/97/86/23/563978623.db2.gz ZJDWGWUAYJUVJG-IBGZPJMESA-N 1 3 325.456 3.551 40 0 EHABHO C[N@@H+](Cc1ccco1)[C@H]1CCC12CCN(Cc1ccccn1)CC2 ZINC000096051567 563978624 /nfs/dbraw/zinc/97/86/24/563978624.db2.gz ZJDWGWUAYJUVJG-IBGZPJMESA-N 1 3 325.456 3.551 40 0 EHABHO CC1(C)CC([N@@H+](Cc2ccccc2)C[C@@H]2CCOC2)CC(C)(C)N1 ZINC000013992747 564020803 /nfs/dbraw/zinc/02/08/03/564020803.db2.gz BYYRYQVJWVRUFK-SFHVURJKSA-N 1 3 330.516 3.834 40 0 EHABHO CC1(C)CC([N@H+](Cc2ccccc2)C[C@@H]2CCOC2)CC(C)(C)N1 ZINC000013992747 564020804 /nfs/dbraw/zinc/02/08/04/564020804.db2.gz BYYRYQVJWVRUFK-SFHVURJKSA-N 1 3 330.516 3.834 40 0 EHABHO CC1(C)CC(N(Cc2ccccc2)C[C@@H]2CCOC2)CC(C)(C)[NH2+]1 ZINC000013992747 564020805 /nfs/dbraw/zinc/02/08/05/564020805.db2.gz BYYRYQVJWVRUFK-SFHVURJKSA-N 1 3 330.516 3.834 40 0 EHABHO c1csc(C[N@H+]2CCC3(C2)CCN(Cc2cccnc2)CC3)c1 ZINC000096046532 563978030 /nfs/dbraw/zinc/97/80/30/563978030.db2.gz KJPBPSSZKCPJJP-UHFFFAOYSA-N 1 3 327.497 3.631 40 0 EHABHO c1csc(C[N@@H+]2CCC3(C2)CCN(Cc2cccnc2)CC3)c1 ZINC000096046532 563978031 /nfs/dbraw/zinc/97/80/31/563978031.db2.gz KJPBPSSZKCPJJP-UHFFFAOYSA-N 1 3 327.497 3.631 40 0 EHABHO CC1(C)CC([N@@H+](Cc2ccccc2)C[C@H]2CCOC2)CC(C)(C)N1 ZINC000013992750 564020787 /nfs/dbraw/zinc/02/07/87/564020787.db2.gz BYYRYQVJWVRUFK-GOSISDBHSA-N 1 3 330.516 3.834 40 0 EHABHO CC1(C)CC([N@H+](Cc2ccccc2)C[C@H]2CCOC2)CC(C)(C)N1 ZINC000013992750 564020788 /nfs/dbraw/zinc/02/07/88/564020788.db2.gz BYYRYQVJWVRUFK-GOSISDBHSA-N 1 3 330.516 3.834 40 0 EHABHO CC1(C)CC(N(Cc2ccccc2)C[C@H]2CCOC2)CC(C)(C)[NH2+]1 ZINC000013992750 564020789 /nfs/dbraw/zinc/02/07/89/564020789.db2.gz BYYRYQVJWVRUFK-GOSISDBHSA-N 1 3 330.516 3.834 40 0 EHABHO Fc1cccc(CN2CCC3(CC2)CC[NH+](C[C@@H]2CCOC2)CC3)c1 ZINC000096158405 563979776 /nfs/dbraw/zinc/97/97/76/563979776.db2.gz XVOQYPGVNGFQQQ-IBGZPJMESA-N 1 3 346.490 3.540 40 0 EHABHO CCCCC[C@H]1C[C@H](NCCC[NH+](C)C)C=C(C)[C@@H]1C(=O)OCC ZINC000005163991 564031534 /nfs/dbraw/zinc/03/15/34/564031534.db2.gz JRFXBJKUUCWENF-OTWHNJEPSA-N 1 3 338.536 3.622 40 0 EHABHO Cc1ccc(C[N@@H+]2Cc3ccccc3OC3(CCN(C)CC3)C2)cc1 ZINC000019210397 212004839 /nfs/dbraw/zinc/00/48/39/212004839.db2.gz ZRBZFASVKAFNAZ-UHFFFAOYSA-N 1 3 336.479 3.854 40 0 EHABHO Cc1ccc(C[N@H+]2Cc3ccccc3OC3(CCN(C)CC3)C2)cc1 ZINC000019210397 212004843 /nfs/dbraw/zinc/00/48/43/212004843.db2.gz ZRBZFASVKAFNAZ-UHFFFAOYSA-N 1 3 336.479 3.854 40 0 EHABHO C[C@H]1CC(C)(C)[NH2+]CCSCc2ccccc2CSCCN1 ZINC000068604943 215321565 /nfs/dbraw/zinc/32/15/65/215321565.db2.gz XUFFRKBEAAENRG-HNNXBMFYSA-N 1 3 338.586 3.903 40 0 EHABHO C[C@H]1CC(C)(C)NCCSCc2ccccc2CSCC[NH2+]1 ZINC000068604943 215321568 /nfs/dbraw/zinc/32/15/68/215321568.db2.gz XUFFRKBEAAENRG-HNNXBMFYSA-N 1 3 338.586 3.903 40 0 EHABHO Cc1ccccc1C1(O)CCN(Cc2ccc(C[NH+](C)C)cc2)CC1 ZINC000012188735 211316108 /nfs/dbraw/zinc/31/61/08/211316108.db2.gz BOUJSVOBSUXQJN-UHFFFAOYSA-N 1 3 338.495 3.540 40 0 EHABHO CC1(C)CC(N(Cc2ccc(F)cc2)C[C@@H]2CCOC2)CC(C)(C)[NH2+]1 ZINC000036740460 213114841 /nfs/dbraw/zinc/11/48/41/213114841.db2.gz PLMKXYQUULNCFP-KRWDZBQOSA-N 1 3 348.506 3.973 40 0 EHABHO CC1(C)CC([N@@H+](Cc2ccc(F)cc2)C[C@@H]2CCOC2)CC(C)(C)N1 ZINC000036740460 213114844 /nfs/dbraw/zinc/11/48/44/213114844.db2.gz PLMKXYQUULNCFP-KRWDZBQOSA-N 1 3 348.506 3.973 40 0 EHABHO CC1(C)CC([N@H+](Cc2ccc(F)cc2)C[C@@H]2CCOC2)CC(C)(C)N1 ZINC000036740460 213114847 /nfs/dbraw/zinc/11/48/47/213114847.db2.gz PLMKXYQUULNCFP-KRWDZBQOSA-N 1 3 348.506 3.973 40 0 EHABHO c1csc(C[N@H+]2CCC3(C2)CCN(Cc2ccncc2)CC3)c1 ZINC000096046533 563978130 /nfs/dbraw/zinc/97/81/30/563978130.db2.gz LBUKHPCLYPURTF-UHFFFAOYSA-N 1 3 327.497 3.631 40 0 EHABHO c1csc(C[N@@H+]2CCC3(C2)CCN(Cc2ccncc2)CC3)c1 ZINC000096046533 563978131 /nfs/dbraw/zinc/97/81/31/563978131.db2.gz LBUKHPCLYPURTF-UHFFFAOYSA-N 1 3 327.497 3.631 40 0 EHABHO Cc1noc(C)c1CN1CCC2(CC[C@H]2[N@H+](C)Cc2ccco2)CC1 ZINC000096051561 563978637 /nfs/dbraw/zinc/97/86/37/563978637.db2.gz DDCQLOZLHHDWDJ-LJQANCHMSA-N 1 3 343.471 3.761 40 0 EHABHO Cc1noc(C)c1CN1CCC2(CC[C@H]2[N@@H+](C)Cc2ccco2)CC1 ZINC000096051561 563978638 /nfs/dbraw/zinc/97/86/38/563978638.db2.gz DDCQLOZLHHDWDJ-LJQANCHMSA-N 1 3 343.471 3.761 40 0 EHABHO c1csc(C[N@H+]2CCC3(C2)CCN(Cc2ccccn2)CC3)c1 ZINC000096046531 563978089 /nfs/dbraw/zinc/97/80/89/563978089.db2.gz GPNOWVLDOYGETE-UHFFFAOYSA-N 1 3 327.497 3.631 40 0 EHABHO c1csc(C[N@@H+]2CCC3(C2)CCN(Cc2ccccn2)CC3)c1 ZINC000096046531 563978090 /nfs/dbraw/zinc/97/80/90/563978090.db2.gz GPNOWVLDOYGETE-UHFFFAOYSA-N 1 3 327.497 3.631 40 0 EHABHO Cc1ccccc1C[N@@H+]1Cc2ccccc2OC2(CCN(C)CC2)C1 ZINC000019237270 212008428 /nfs/dbraw/zinc/00/84/28/212008428.db2.gz GGPTWDKHKYVTAW-UHFFFAOYSA-N 1 3 336.479 3.854 40 0 EHABHO Cc1ccccc1C[N@H+]1Cc2ccccc2OC2(CCN(C)CC2)C1 ZINC000019237270 212008430 /nfs/dbraw/zinc/00/84/30/212008430.db2.gz GGPTWDKHKYVTAW-UHFFFAOYSA-N 1 3 336.479 3.854 40 0 EHABHO CN(Cc1c2cccnc2[nH]c1C1CC[NH2+]CC1)Cc1ccccc1 ZINC000072394681 216192172 /nfs/dbraw/zinc/19/21/72/216192172.db2.gz YREMXCRIMVDMKO-UHFFFAOYSA-N 1 3 334.467 3.662 40 0 EHABHO Cc1noc(C)c1CN1CCC2(CC[C@@H]2[N@H+](C)Cc2ccco2)CC1 ZINC000096051560 563978602 /nfs/dbraw/zinc/97/86/02/563978602.db2.gz DDCQLOZLHHDWDJ-IBGZPJMESA-N 1 3 343.471 3.761 40 0 EHABHO Cc1noc(C)c1CN1CCC2(CC[C@@H]2[N@@H+](C)Cc2ccco2)CC1 ZINC000096051560 563978603 /nfs/dbraw/zinc/97/86/03/563978603.db2.gz DDCQLOZLHHDWDJ-IBGZPJMESA-N 1 3 343.471 3.761 40 0 EHABHO COC[C@@H]1CC2(C[N@@H+]1C(C)C)CCN(Cc1ccc(F)cc1)CC2 ZINC000096051757 563978667 /nfs/dbraw/zinc/97/86/67/563978667.db2.gz NKHGEXUKDBOAPX-IBGZPJMESA-N 1 3 334.479 3.537 40 0 EHABHO COC[C@@H]1CC2(C[N@H+]1C(C)C)CCN(Cc1ccc(F)cc1)CC2 ZINC000096051757 563978668 /nfs/dbraw/zinc/97/86/68/563978668.db2.gz NKHGEXUKDBOAPX-IBGZPJMESA-N 1 3 334.479 3.537 40 0 EHABHO CC1(C)CC(N(Cc2ccc(F)cc2)C[C@H]2CCOC2)CC(C)(C)[NH2+]1 ZINC000036740461 213114207 /nfs/dbraw/zinc/11/42/07/213114207.db2.gz PLMKXYQUULNCFP-QGZVFWFLSA-N 1 3 348.506 3.973 40 0 EHABHO CC1(C)CC([N@@H+](Cc2ccc(F)cc2)C[C@H]2CCOC2)CC(C)(C)N1 ZINC000036740461 213114210 /nfs/dbraw/zinc/11/42/10/213114210.db2.gz PLMKXYQUULNCFP-QGZVFWFLSA-N 1 3 348.506 3.973 40 0 EHABHO CC1(C)CC([N@H+](Cc2ccc(F)cc2)C[C@H]2CCOC2)CC(C)(C)N1 ZINC000036740461 213114212 /nfs/dbraw/zinc/11/42/12/213114212.db2.gz PLMKXYQUULNCFP-QGZVFWFLSA-N 1 3 348.506 3.973 40 0 EHABHO c1csc(C[NH+]2CCC3(CCN(Cc4cccnc4)C3)CC2)c1 ZINC000096046506 563978074 /nfs/dbraw/zinc/97/80/74/563978074.db2.gz QZCJMNMWWCRASM-UHFFFAOYSA-N 1 3 327.497 3.631 40 0 EHABHO COc1cccc(CN2CCC3(CC2)CC[NH+](CC2CC2)CC3)c1 ZINC000096047250 563978168 /nfs/dbraw/zinc/97/81/68/563978168.db2.gz IHVQERXZRCWWBA-UHFFFAOYSA-N 1 3 328.500 3.783 40 0 EHABHO Fc1cccc(CN2CCC3(CC2)CC[NH+](C[C@H]2CCOC2)CC3)c1 ZINC000096158406 563979773 /nfs/dbraw/zinc/97/97/73/563979773.db2.gz XVOQYPGVNGFQQQ-LJQANCHMSA-N 1 3 346.490 3.540 40 0 EHABHO C[N@H+](Cc1ccco1)[C@@H]1CCC12CCN(Cc1ccccn1)CC2 ZINC000096051566 563978566 /nfs/dbraw/zinc/97/85/66/563978566.db2.gz ZJDWGWUAYJUVJG-LJQANCHMSA-N 1 3 325.456 3.551 40 0 EHABHO C[N@@H+](Cc1ccco1)[C@@H]1CCC12CCN(Cc1ccccn1)CC2 ZINC000096051566 563978567 /nfs/dbraw/zinc/97/85/67/563978567.db2.gz ZJDWGWUAYJUVJG-LJQANCHMSA-N 1 3 325.456 3.551 40 0 EHABHO Cc1ccc(CN2CCC3(C[C@H]([NH+]4CCCC4)CO3)CC2)cc1C ZINC000096220783 218696740 /nfs/dbraw/zinc/69/67/40/218696740.db2.gz HFQJAQQMMHNEEO-FQEVSTJZSA-N 1 3 328.500 3.523 40 0 EHABHO CC[N@@H+]1Cc2ccccc2C2(CCN(Cc3c(C)noc3C)CC2)C1 ZINC000096242607 563980590 /nfs/dbraw/zinc/98/05/90/563980590.db2.gz KTADUFMOJOIRAO-UHFFFAOYSA-N 1 3 339.483 3.661 40 0 EHABHO CC[N@H+]1Cc2ccccc2C2(CCN(Cc3c(C)noc3C)CC2)C1 ZINC000096242607 563980591 /nfs/dbraw/zinc/98/05/91/563980591.db2.gz KTADUFMOJOIRAO-UHFFFAOYSA-N 1 3 339.483 3.661 40 0 EHABHO