smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCC[NH+]4CCN(c5ccc(OC)cc5)CC4)ccc3c2=O)cc1 ZINC000004766611 552480537 /nfs/dbraw/zinc/48/05/37/552480537.db2.gz IQAHGRAGIOCHMV-UHFFFAOYSA-N 1 1 543.624 2.307 50 10 KECAMO COCCCN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000008834859 553161269 /nfs/dbraw/zinc/16/12/69/553161269.db2.gz PDPXDKOZRHDRQH-MNDPQUGUSA-N 1 1 517.677 2.375 50 10 KECAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(C)C)C3=O)c(N3CC[NH+](CCO)CC3)nc12 ZINC000008858064 553168843 /nfs/dbraw/zinc/16/88/43/553168843.db2.gz PWZVYUGWHQPKRV-CYVLTUHYSA-N 1 1 501.678 2.365 50 10 KECAMO CCOCCCN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000013564082 553472052 /nfs/dbraw/zinc/47/20/52/553472052.db2.gz RXIHOQWBNRZFOI-ZPHPHTNESA-N 1 1 517.677 2.457 50 10 KECAMO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC(=S)N1CCc1ccccc1 ZINC000019708542 553615814 /nfs/dbraw/zinc/61/58/14/553615814.db2.gz LASMYIXGMIDWCG-UZYVYHOESA-N 1 1 521.668 2.253 50 10 KECAMO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC(=S)N1Cc1ccccc1 ZINC000019939158 553638119 /nfs/dbraw/zinc/63/81/19/553638119.db2.gz OCOHRLCGGJNHKZ-SILNSSARSA-N 1 1 507.641 2.210 50 10 KECAMO Cc1ccc2nc(N3CC[NH+](CCO)CC3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000020065382 553675324 /nfs/dbraw/zinc/67/53/24/553675324.db2.gz CPHOZEKCALFWJS-UYRXBGFRSA-N 1 1 511.629 2.112 50 10 KECAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CC[NH+](CCO)CC3)nc12 ZINC000020080493 553678815 /nfs/dbraw/zinc/67/88/15/553678815.db2.gz XIIHZVPPXHBHEF-RGEXLXHISA-N 1 1 511.629 2.112 50 10 KECAMO COCCCN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020101052 553686820 /nfs/dbraw/zinc/68/68/20/553686820.db2.gz YXXCMONWLCQQFS-VLGSPTGOSA-N 1 1 503.650 2.066 50 10 KECAMO Cc1ccc2nc(N3CC[NH+](CCO)CC3)c(/C=C3\SC(=S)N(CCC(C)C)C3=O)c(=O)n2c1 ZINC000020103374 553687926 /nfs/dbraw/zinc/68/79/26/553687926.db2.gz WUXYTSKPCIWUTQ-RGEXLXHISA-N 1 1 501.678 2.365 50 10 KECAMO COCCCN1C(=O)/C(=C\c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000027017856 553823424 /nfs/dbraw/zinc/82/34/24/553823424.db2.gz PDPXDKOZRHDRQH-KNTRCKAVSA-N 1 1 517.677 2.375 50 10 KECAMO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc4c(c3)[nH]c(=O)n(CCc3ccccc3)c4=O)CC2)cc1 ZINC000063439870 554508891 /nfs/dbraw/zinc/50/88/91/554508891.db2.gz RKIJYECUHXQWGX-UHFFFAOYSA-N 1 1 527.625 2.493 50 10 KECAMO COc1ccc(N2CCN(Cc3c(O)c(=O)cc(C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)cc1 ZINC000085879277 553689798 /nfs/dbraw/zinc/68/97/98/553689798.db2.gz LEIKQKSMHODYDC-YADHBBJMSA-N 1 1 531.657 2.203 50 10 biogenic KECAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(N3CC[NH+](CCO)CC3)nc12 ZINC000097946195 553777445 /nfs/dbraw/zinc/77/74/45/553777445.db2.gz YXXWZQKKTRNZCM-HMAPJEAMSA-N 1 1 565.677 2.247 50 10 KECAMO CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000100754262 554466780 /nfs/dbraw/zinc/46/67/80/554466780.db2.gz PGLHXFXJQPUQPY-XSVZSIDJSA-N 1 1 508.531 2.108 50 10 biogenic KECAMO CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000100754264 554466739 /nfs/dbraw/zinc/46/67/39/554466739.db2.gz PGLHXFXJQPUQPY-XOQYZJNISA-N 1 1 508.531 2.108 50 10 biogenic KECAMO COc1ccc(CN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CC[NH+](CCO)CC3)SC2=S)cc1 ZINC000100861784 554495829 /nfs/dbraw/zinc/49/58/29/554495829.db2.gz AEMOMELFPUSMBX-PGMHBOJBSA-N 1 1 537.667 2.219 50 10 KECAMO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC(=S)N1Cc1ccc(F)cc1 ZINC000100862017 554496155 /nfs/dbraw/zinc/49/61/55/554496155.db2.gz SXELVTCNZUFTSR-HKWRFOASSA-N 1 1 525.631 2.349 50 10 KECAMO COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CC[NH+](CCO)CC3)SC2=S)cc1 ZINC000100863385 554496479 /nfs/dbraw/zinc/49/64/79/554496479.db2.gz CKSAKBWLHGTSFK-PYCFMQQDSA-N 1 1 551.694 2.261 50 10 KECAMO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(N3CC[NH+](CCO)CC3)nc12 ZINC000101128796 554647066 /nfs/dbraw/zinc/64/70/66/554647066.db2.gz YXXWZQKKTRNZCM-HYARGMPZSA-N 1 1 565.677 2.247 50 10 KECAMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000109603681 1066204684 /nfs/dbraw/zinc/20/46/84/1066204684.db2.gz CNXANHNZKSGQQW-YPKVGQCMSA-N 1 1 535.670 2.209 50 10 KECAMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000109603684 1066204863 /nfs/dbraw/zinc/20/48/63/1066204863.db2.gz CNXANHNZKSGQQW-BDPRQDHOSA-N 1 1 535.670 2.209 50 10 KECAMO [O-]c1c(I)cc(I)cc1C[NH2+]C[C@@H]1CC[N@@H+](CCN2CCOCC2)C1 ZINC000252527803 572262482 /nfs/dbraw/zinc/26/24/82/572262482.db2.gz DJRSDYRPODGXGD-AWEZNQCLSA-N 1 1 571.241 2.345 50 10 KECAMO [O-]c1c(I)cc(I)cc1C[NH2+]C[C@H]1CC[N@@H+](CCN2CCOCC2)C1 ZINC000252527804 572262495 /nfs/dbraw/zinc/26/24/95/572262495.db2.gz DJRSDYRPODGXGD-CQSZACIVSA-N 1 1 571.241 2.345 50 10 KECAMO COc1ccc2c3c(n(CCS(=O)(=O)N4CCC[N@@H+](C)CC4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405600 1066360824 /nfs/dbraw/zinc/36/08/24/1066360824.db2.gz RQVPUOOIZMBECM-UHFFFAOYSA-N 1 1 511.600 2.197 50 10 KECAMO COc1ccc2c3c(n(CCS(=O)(=O)N4CCC[N@H+](C)CC4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405600 1066360810 /nfs/dbraw/zinc/36/08/10/1066360810.db2.gz RQVPUOOIZMBECM-UHFFFAOYSA-N 1 1 511.600 2.197 50 10 KECAMO