smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCNC[C@@H]2C(F)(F)F)cc1 ZINC000220955281 344539126 /nfs/dbraw/zinc/53/91/26/344539126.db2.gz RVNFWTIZMUVBAD-LLVKDONJSA-N 0 1 260.259 2.036 40 10 CECBMN CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C([O-])=C[N+]#N ZINC000390783732 539183198 /nfs/dbraw/zinc/18/31/98/539183198.db2.gz TVEZBIORYYZQAS-SMDDNHRTSA-N 0 1 289.335 2.197 40 10 CECBMN Cc1ccoc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000107579478 344261018 /nfs/dbraw/zinc/26/10/18/344261018.db2.gz PAQWVKMWXVAUBY-XFXZXTDPSA-N 0 1 268.272 2.049 40 10 CECBMN CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=C[N+]#N ZINC000040979565 538833672 /nfs/dbraw/zinc/83/36/72/538833672.db2.gz DCLLUKYDQHKTCV-ZDUSSCGKSA-N 0 1 289.335 2.197 40 10 CECBMN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C([O-])=C[N+]#N ZINC000104843583 260105724 /nfs/dbraw/zinc/10/57/24/260105724.db2.gz TVEZBIORYYZQAS-FZMZJTMJSA-N 0 1 289.335 2.197 40 10 CECBMN Nc1ccc(O)c(N=Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000017993717 361512395 /nfs/dbraw/zinc/51/23/95/361512395.db2.gz UJRDNWBTCMPAQW-FOCLMDBBSA-N 0 1 292.320 2.037 40 10 CECBMN COC(=O)[C@@H](N=Nc1ccccc1)[C@H](O)C(F)(F)F ZINC000100388531 364545657 /nfs/dbraw/zinc/54/56/57/364545657.db2.gz ACJPJWZAYJWGEC-PZECWHKWSA-N 0 1 276.214 2.235 40 10 CECBMN [O-]c1ccc(Cl)cc1C[N@H+]1CCC[C@H](CO)C1 ZINC000154610400 344435203 /nfs/dbraw/zinc/43/52/03/344435203.db2.gz YQPRQICFKCGCTN-JTQLQIEISA-N 0 1 255.745 2.250 40 10 CECBMN [O-]c1ccc(Cl)cc1C[N@@H+]1CCC[C@H](CO)C1 ZINC000154610400 344435205 /nfs/dbraw/zinc/43/52/05/344435205.db2.gz YQPRQICFKCGCTN-JTQLQIEISA-N 0 1 255.745 2.250 40 10 CECBMN CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C([O-])=C[N+]#N ZINC000390783730 539183194 /nfs/dbraw/zinc/18/31/94/539183194.db2.gz TVEZBIORYYZQAS-BXUZGUMPSA-N 0 1 289.335 2.197 40 10 CECBMN Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccccc1 ZINC000000076968 361124898 /nfs/dbraw/zinc/12/48/98/361124898.db2.gz GJPQZUWTJJXCDP-NTEUORMPSA-N 0 1 281.315 2.274 40 10 CECBMN [O-]c1ccc(Cl)cc1C[N@H+]1CCC[C@@H](CO)C1 ZINC000154610514 344435446 /nfs/dbraw/zinc/43/54/46/344435446.db2.gz YQPRQICFKCGCTN-SNVBAGLBSA-N 0 1 255.745 2.250 40 10 CECBMN [O-]c1ccc(Cl)cc1C[N@@H+]1CCC[C@@H](CO)C1 ZINC000154610514 344435450 /nfs/dbraw/zinc/43/54/50/344435450.db2.gz YQPRQICFKCGCTN-SNVBAGLBSA-N 0 1 255.745 2.250 40 10 CECBMN Cn1nc(CNCc2ccccc2O)cc1C(F)(F)F ZINC000256052751 190004152 /nfs/dbraw/zinc/00/41/52/190004152.db2.gz OMRKTTVDYOHRJM-UHFFFAOYSA-N 0 1 285.269 2.434 40 10 CECBMN Oc1ccc([C@H]2NCCc3cc(O)c(O)cc32)cc1 ZINC000016401295 285385416 /nfs/dbraw/zinc/38/54/16/285385416.db2.gz KBAMCVSRYDRUDD-OAHLLOKOSA-N 0 1 257.289 2.039 40 10 CECBMN Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1Cc1ccccc1 ZINC000409060217 375519084 /nfs/dbraw/zinc/51/90/84/375519084.db2.gz YLXXLLRNZVZOCW-OQLLNIDSSA-N 0 1 295.342 2.334 40 10 CECBMN COC(=O)[C@H](N=Nc1ccccc1)[C@H](O)C(F)(F)F ZINC000100388522 364545740 /nfs/dbraw/zinc/54/57/40/364545740.db2.gz ACJPJWZAYJWGEC-VBOAXAILSA-N 0 1 276.214 2.235 40 10 CECBMN Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1C(C)(C)C ZINC000409049965 375518850 /nfs/dbraw/zinc/51/88/50/375518850.db2.gz ZAWUZBGRWIKMAG-YRNVUSSQSA-N 0 1 261.325 2.040 40 10 CECBMN COc1ccc([C@H]2NCCc3cc(O)c(O)cc32)cc1 ZINC000003723070 286379918 /nfs/dbraw/zinc/37/99/18/286379918.db2.gz ZZWDDMRVGNYDGT-MRXNPFEDSA-N 0 1 271.316 2.342 40 10 CECBMN Oc1cccc([C@@H]2NCCc3cc(O)c(O)cc32)c1 ZINC000016399477 361487899 /nfs/dbraw/zinc/48/78/99/361487899.db2.gz APWWKKZTCNEBMI-HNNXBMFYSA-N 0 1 257.289 2.039 40 10 CECBMN Cc1[nH]n(-c2cccc3ccccc32)c(=O)c1CN=O ZINC000016160702 361484609 /nfs/dbraw/zinc/48/46/09/361484609.db2.gz PBEDRRMIFPCVSC-LCYFTJDESA-N 0 1 267.288 2.425 40 10 CECBMN O=C([O-])[C@@H]1CS[C@H](c2c(O)ccc3ccccc32)[NH2+]1 ZINC000006476649 280071091 /nfs/dbraw/zinc/07/10/91/280071091.db2.gz YSQHEHCNKUBBIK-GXFFZTMASA-N 0 1 275.329 2.334 40 10 CECBMN Oc1ccccc1CNCc1ccn(C(F)F)n1 ZINC000256051554 526374531 /nfs/dbraw/zinc/37/45/31/526374531.db2.gz JPVVVXMUXUWQEZ-UHFFFAOYSA-N 0 1 253.252 2.274 40 10 CECBMN O=C([O-])[C@@H]1CS[C@@H](c2c(O)ccc3ccccc32)[NH2+]1 ZINC000006476651 394459105 /nfs/dbraw/zinc/45/91/05/394459105.db2.gz YSQHEHCNKUBBIK-GWCFXTLKSA-N 0 1 275.329 2.334 40 10 CECBMN Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1cccc(F)c1 ZINC000408821621 395302885 /nfs/dbraw/zinc/30/28/85/395302885.db2.gz JMCRMXCDEGRKDF-AUWJEWJLSA-N 0 1 299.305 2.414 40 10 CECBMN Oc1cccc([C@H]2NCCc3cc(O)c(O)cc32)c1 ZINC000016399480 296592772 /nfs/dbraw/zinc/59/27/72/296592772.db2.gz APWWKKZTCNEBMI-OAHLLOKOSA-N 0 1 257.289 2.039 40 10 CECBMN O=[N+]([O-])c1cccc([C@@H]2NCCc3cc(O)c(O)cc32)c1 ZINC000019691361 280373102 /nfs/dbraw/zinc/37/31/02/280373102.db2.gz JQLGBBVWEKHBEC-HNNXBMFYSA-N 0 1 286.287 2.241 40 10 CECBMN Oc1ccccc1CNCc1ccn(CC(F)(F)F)n1 ZINC000256051413 526374695 /nfs/dbraw/zinc/37/46/95/526374695.db2.gz JBNWAPJJEVQWFX-UHFFFAOYSA-N 0 1 285.269 2.441 40 10 CECBMN Nc1nc2[nH]c(N=Nc3ccc(Cl)cc3)nc2c(=O)[nH]1 ZINC000018158079 361515891 /nfs/dbraw/zinc/51/58/91/361515891.db2.gz GJEUVQDKRXQRST-VHEBQXMUSA-N 0 1 289.686 2.297 40 10 CECBMN COc1ccc(N2CCNC[C@H]2C(F)(F)F)cc1 ZINC000220955349 344539216 /nfs/dbraw/zinc/53/92/16/344539216.db2.gz RVNFWTIZMUVBAD-NSHDSACASA-N 0 1 260.259 2.036 40 10 CECBMN O=C1NC(=O)C(=Cc2csc3ccccc23)C(=O)N1 ZINC000001700953 280277194 /nfs/dbraw/zinc/27/71/94/280277194.db2.gz KYUZIHNLKUMCRA-UHFFFAOYSA-N 0 1 272.285 2.491 40 10 CECBMN Oc1cc2c(cc1O)[C@@H](c1ccc3c(c1)OCO3)NCC2 ZINC000003728060 296590937 /nfs/dbraw/zinc/59/09/37/296590937.db2.gz FYQYTNGASNPZPC-MRXNPFEDSA-N 0 1 285.299 2.062 40 10 CECBMN COc1ccc([C@@H]2NCCc3cc(O)c(O)cc32)cc1 ZINC000003723069 394454137 /nfs/dbraw/zinc/45/41/37/394454137.db2.gz ZZWDDMRVGNYDGT-INIZCTEOSA-N 0 1 271.316 2.342 40 10 CECBMN CCCCCCN1C(=O)NC(=O)/C(=C\c2ccc[nH]2)C1=O ZINC000103770373 364668547 /nfs/dbraw/zinc/66/85/47/364668547.db2.gz FUDIHVRVAINEMN-ZRDIBKRKSA-N 0 1 289.335 2.057 40 10 CECBMN O=[N+]([O-])c1cccc([C@H]2NCCc3cc(O)c(O)cc32)c1 ZINC000019691363 296512988 /nfs/dbraw/zinc/51/29/88/296512988.db2.gz JQLGBBVWEKHBEC-OAHLLOKOSA-N 0 1 286.287 2.241 40 10 CECBMN Nc1ccc(OCc2n[nH]c(-c3ccc(N)cc3)n2)cc1 ZINC000062719592 527497648 /nfs/dbraw/zinc/49/76/48/527497648.db2.gz RTIBAQHEOXLFEO-UHFFFAOYSA-N 0 1 281.319 2.215 40 10 CECBMN Nc1ccc(OCc2nc(-c3ccc(N)cc3)n[nH]2)cc1 ZINC000062719592 527497652 /nfs/dbraw/zinc/49/76/52/527497652.db2.gz RTIBAQHEOXLFEO-UHFFFAOYSA-N 0 1 281.319 2.215 40 10 CECBMN CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C([O-])=C[N+]#N ZINC000390783731 539183196 /nfs/dbraw/zinc/18/31/96/539183196.db2.gz TVEZBIORYYZQAS-RISCZKNCSA-N 0 1 289.335 2.197 40 10 CECBMN CC(C)C[C@@H](NC(=O)OCc1ccccc1)C([O-])=C[N+]#N ZINC000309778561 539562859 /nfs/dbraw/zinc/56/28/59/539562859.db2.gz DCLLUKYDQHKTCV-CYBMUJFWSA-N 0 1 289.335 2.197 40 10 CECBMN Oc1ccc([C@@H]2NCCc3cc(O)c(O)cc32)cc1 ZINC000016401293 285385394 /nfs/dbraw/zinc/38/53/94/285385394.db2.gz KBAMCVSRYDRUDD-HNNXBMFYSA-N 0 1 257.289 2.039 40 10 CECBMN COC(=O)[C@H](N=Nc1ccccc1)[C@H](O)C(F)(F)F ZINC000100388517 364545549 /nfs/dbraw/zinc/54/55/49/364545549.db2.gz ACJPJWZAYJWGEC-IWOVGAIUSA-N 0 1 276.214 2.235 40 10 CECBMN COc1cc(C=O)cc(C[N@H+]2CCC[C@@H](C)C2)c1[O-] ZINC000216834850 262341171 /nfs/dbraw/zinc/34/11/71/262341171.db2.gz XQSANAFMVGSGBP-LLVKDONJSA-N 0 1 263.337 2.445 40 10 CECBMN O=C([O-])[C@H]1CS[C@@H](c2c(O)ccc3ccccc32)[NH2+]1 ZINC000006476652 284449770 /nfs/dbraw/zinc/44/97/70/284449770.db2.gz YSQHEHCNKUBBIK-MFKMUULPSA-N 0 1 275.329 2.334 40 10 CECBMN CCN1C(=O)NC(=O)C(=Cc2c[nH]c3ccccc23)C1=O ZINC000059109625 394566527 /nfs/dbraw/zinc/56/65/27/394566527.db2.gz GOCXSLYHUOTLJD-YRNVUSSQSA-N 0 1 283.287 2.490 40 10 CECBMN CN1CCN(c2ccc(CNC(=O)C(C)(C)C)cc2)CC1 ZINC000049740614 260205549 /nfs/dbraw/zinc/20/55/49/260205549.db2.gz PJDYDDKWIDNSEF-UHFFFAOYSA-N 0 1 289.423 2.101 40 10 CECBMN COc1cccc([C@@H]2NCCc3cc(O)c(O)cc32)c1 ZINC000003723099 278020843 /nfs/dbraw/zinc/02/08/43/278020843.db2.gz MWHMVJITODAQPY-INIZCTEOSA-N 0 1 271.316 2.342 40 10 CECBMN O=C1NC(=O)C(=Cc2ccc3ccccc3c2)C(=O)N1 ZINC000001621536 284855795 /nfs/dbraw/zinc/85/57/95/284855795.db2.gz FDEWNHZLVHMLEY-UHFFFAOYSA-N 0 1 266.256 2.430 40 10 CECBMN CCCCN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000575420158 539651447 /nfs/dbraw/zinc/65/14/47/539651447.db2.gz GMFGSDGYWUTSMW-HNNXBMFYSA-N 0 1 296.436 2.058 40 10 CECBMN COc1cc(C=O)cc(C[N@H+]2CCC[C@H](C)C2)c1[O-] ZINC000216834883 262341250 /nfs/dbraw/zinc/34/12/50/262341250.db2.gz XQSANAFMVGSGBP-NSHDSACASA-N 0 1 263.337 2.445 40 10 CECBMN [O-]c1ccc(Cl)cc1C[NH+]1CCC(CO)CC1 ZINC000305735179 344710887 /nfs/dbraw/zinc/71/08/87/344710887.db2.gz RMBWNXYYKBWKRM-UHFFFAOYSA-N 0 1 255.745 2.250 40 10 CECBMN Oc1cc2c(cc1O)[C@H](c1ccc3c(c1)OCO3)NCC2 ZINC000003728059 296590942 /nfs/dbraw/zinc/59/09/42/296590942.db2.gz FYQYTNGASNPZPC-INIZCTEOSA-N 0 1 285.299 2.062 40 10 CECBMN Nc1ccc(OCc2n[nH]c(-c3cccc(N)c3)n2)cc1 ZINC000062719588 527497127 /nfs/dbraw/zinc/49/71/27/527497127.db2.gz XHKBSCMLNWHHNB-UHFFFAOYSA-N 0 1 281.319 2.215 40 10 CECBMN COC(=O)[C@@H](N=Nc1ccccc1)[C@H](O)C(F)(F)F ZINC000100388528 364545600 /nfs/dbraw/zinc/54/56/00/364545600.db2.gz ACJPJWZAYJWGEC-BIULCZSVSA-N 0 1 276.214 2.235 40 10 CECBMN Nc1ccc(O)c(N=Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000104318416 364692128 /nfs/dbraw/zinc/69/21/28/364692128.db2.gz UJRDNWBTCMPAQW-NXVVXOECSA-N 0 1 292.320 2.037 40 10 CECBMN O=C([O-])[C@H]1CS[C@H](c2c(O)ccc3ccccc32)[NH2+]1 ZINC000006476650 280072322 /nfs/dbraw/zinc/07/23/22/280072322.db2.gz YSQHEHCNKUBBIK-ZWNOBZJWSA-N 0 1 275.329 2.334 40 10 CECBMN CC(C)n1ccc(CNCc2ccc(O)cc2O)n1 ZINC000256051521 520002512 /nfs/dbraw/zinc/00/25/12/520002512.db2.gz JLVQJORZKHYXDK-UHFFFAOYSA-N 0 1 261.325 2.165 40 10 CECBMN O=[N+]([O-])c1ccc([C@@H]2NCCc3cc(O)c(O)cc32)cc1 ZINC000019691357 285138772 /nfs/dbraw/zinc/13/87/72/285138772.db2.gz BVVKBFZPUJYGAY-HNNXBMFYSA-N 0 1 286.287 2.241 40 10 CECBMN Oc1ccccc1CNCc1ccn(CC(F)F)n1 ZINC000256052081 526374912 /nfs/dbraw/zinc/37/49/12/526374912.db2.gz LVWRDXVYXVCUGY-UHFFFAOYSA-N 0 1 267.279 2.144 40 10 CECBMN NC(=O)c1cn(-c2c3ccccc3nc3ccccc32)nn1 ZINC000218797859 370212941 /nfs/dbraw/zinc/21/29/41/370212941.db2.gz QNZDNMVWTFRIDV-UHFFFAOYSA-N 0 1 289.298 2.068 40 10 CECBMN O=[N+]([O-])c1ccc([C@H]2NCCc3cc(O)c(O)cc32)cc1 ZINC000019691359 285139376 /nfs/dbraw/zinc/13/93/76/285139376.db2.gz BVVKBFZPUJYGAY-OAHLLOKOSA-N 0 1 286.287 2.241 40 10 CECBMN CCCCN(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000575420159 539651167 /nfs/dbraw/zinc/65/11/67/539651167.db2.gz GMFGSDGYWUTSMW-OAHLLOKOSA-N 0 1 296.436 2.058 40 10 CECBMN Cc1nn(-c2ccccn2)c2c1C([O-])=C([N+]#N)C(C)(C)C2 ZINC000005330532 282250995 /nfs/dbraw/zinc/25/09/95/282250995.db2.gz JRJQUVZTGLAOQP-UHFFFAOYSA-N 0 1 281.319 2.012 40 10 CECBMN COc1cccc([C@H]2NCCc3cc(O)c(O)cc32)c1 ZINC000003723100 277458704 /nfs/dbraw/zinc/45/87/04/277458704.db2.gz MWHMVJITODAQPY-MRXNPFEDSA-N 0 1 271.316 2.342 40 10 CECBMN CC1=CC(C)(C)N(C)c2ccc(/C=C3/NC(=O)NC3=O)cc21 ZINC000208448569 419459981 /nfs/dbraw/zinc/45/99/81/419459981.db2.gz MXYDQFFFQRADGG-MDWZMJQESA-N 0 1 297.358 2.499 40 10 CECBMN CCn1nccc1CNCc1ccc(N(C)C)cc1 ZINC000020351299 171156044 /nfs/dbraw/zinc/15/60/44/171156044.db2.gz WIVOSUBQAJUIAE-UHFFFAOYSA-N 0 1 258.369 2.259 40 10 CECBMN Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1C1CCCC1 ZINC000001096863 343350855 /nfs/dbraw/zinc/35/08/55/343350855.db2.gz VFIUSXKRPHFUAM-MDWZMJQESA-N 0 1 273.336 2.400 40 10 CECBMN CC(C)Cn1ccc(CNCc2ccc(O)cc2O)n1 ZINC000256053341 190005158 /nfs/dbraw/zinc/00/51/58/190005158.db2.gz RBKPNZRCGOCWTD-UHFFFAOYSA-N 0 1 275.352 2.240 40 10 CECBMN COC(=O)CCSC(=S)NCc1ccccc1 ZINC000005997004 170165955 /nfs/dbraw/zinc/16/59/55/170165955.db2.gz RMIDAWHSPFYENA-UHFFFAOYSA-N 0 1 269.391 2.357 40 10 CECBMN CN(C)c1ccc(CNCc2ccnn2CCF)cc1 ZINC000256051880 522208122 /nfs/dbraw/zinc/20/81/22/522208122.db2.gz KWKHTRJLBCZLJN-UHFFFAOYSA-N 0 1 276.359 2.208 40 10 CECBMN