smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)C[C@H]([NH+]2CCN(c3ccc(OC)cc3)CC2)C1=O ZINC000000535125 415125231 /nfs/dbraw/zinc/12/52/31/415125231.db2.gz PTCWQTALOCFFBH-HNNXBMFYSA-N 1 2 317.389 0.965 50 10 DCCALO C[NH+]1CCN(c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)CC1 ZINC000016995704 182067737 /nfs/dbraw/zinc/06/77/37/182067737.db2.gz QQJCQXLTGFBQKY-UHFFFAOYSA-N 1 2 320.374 0.786 50 10 DCCALO CCNC(=O)NC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000038450854 415195582 /nfs/dbraw/zinc/19/55/82/415195582.db2.gz MBBQFLNDOHWVOZ-UHFFFAOYSA-N 1 2 320.393 0.663 50 10 DCCALO COc1cc([N+](=O)[O-])cc(CN2CC[NH+](CCO)CC2)c1O ZINC000019608652 182133674 /nfs/dbraw/zinc/13/36/74/182133674.db2.gz WKNQHFRSKDQWFC-UHFFFAOYSA-N 1 2 311.338 0.419 50 10 DCCALO Cc1[nH+]c2ccccc2n1CCNC=C1C(=O)NC(=O)NC1=O ZINC000025561769 415160377 /nfs/dbraw/zinc/16/03/77/415160377.db2.gz YTIQQHGKMJLJOY-UHFFFAOYSA-N 1 2 313.317 0.184 50 10 DCCALO CCN1C(=O)C(=CNCCCn2cc[nH+]c2)C(=O)NC1=S ZINC000019997229 182175649 /nfs/dbraw/zinc/17/56/49/182175649.db2.gz WSLUNCHZCHMHEP-CSKARUKUSA-N 1 2 307.379 0.010 50 10 DCCALO COc1ccc([NH+]2CCC(NC(=O)[C@@H]3CNC(=O)N3)CC2)cc1 ZINC000089444224 395711973 /nfs/dbraw/zinc/71/19/73/395711973.db2.gz NEHXDBBRIWUQEW-AWEZNQCLSA-N 1 2 318.377 0.462 50 10 DCCALO O=C(N=NS(=O)(=O)[C@H]1CCS(=O)(=O)C1)C1=CC[NH2+]C=C1 ZINC000334159093 396936716 /nfs/dbraw/zinc/93/67/16/396936716.db2.gz GMMBVDLOQPCEKA-VIFPVBQESA-N 1 2 319.364 0.356 50 10 DCCALO C[NH+]1CCN(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)CC1 ZINC000206447982 568413937 /nfs/dbraw/zinc/41/39/37/568413937.db2.gz OFMLDZDIGQKPNA-ACCUITESSA-N 1 2 314.345 0.401 50 10 DCCALO C[NH+](C)CCNC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000002365277 415125792 /nfs/dbraw/zinc/12/57/92/415125792.db2.gz YCQJRTLPRXFURG-KTKRTIGZSA-N 1 2 320.324 0.444 50 10 DCCALO COC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(OC)c1O ZINC000065370098 184329411 /nfs/dbraw/zinc/32/94/11/184329411.db2.gz NHDVGYUIKZBOOE-LLVKDONJSA-N 1 2 308.334 0.264 50 10 DCCALO COC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(OC)c1O ZINC000065370098 184329412 /nfs/dbraw/zinc/32/94/12/184329412.db2.gz NHDVGYUIKZBOOE-LLVKDONJSA-N 1 2 308.334 0.264 50 10 DCCALO COc1ccc(N2CC[NH+](CCNS(C)(=O)=O)CC2)cc1 ZINC000038588630 395732531 /nfs/dbraw/zinc/73/25/31/395732531.db2.gz VOTKAAJJPHWZCI-UHFFFAOYSA-N 1 2 313.423 0.366 50 10 DCCALO COCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000022664832 292180671 /nfs/dbraw/zinc/18/06/71/292180671.db2.gz KAWLHIZGMFQSGI-INIZCTEOSA-N 1 2 321.421 0.889 50 10 DCCALO CCCCN1C(=O)NC(=O)C(=CNCCCn2cc[nH+]c2)C1=O ZINC000019995364 182175479 /nfs/dbraw/zinc/17/54/79/182175479.db2.gz VJMDCTDASVPWRG-ZRDIBKRKSA-N 1 2 319.365 0.625 50 10 DCCALO CN(C)C(=O)c1cn(C2C[NH+](Cc3cccc(F)c3O)C2)nn1 ZINC000581810564 760255020 /nfs/dbraw/zinc/25/50/20/760255020.db2.gz AHPHKBDBTGBCAK-UHFFFAOYSA-N 1 2 319.340 0.882 50 10 DCCALO C[NH+](C)CCN/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000100798415 395763704 /nfs/dbraw/zinc/76/37/04/395763704.db2.gz MDRCZBFPGCZEON-BENRWUELSA-N 1 2 302.334 0.305 50 10 DCCALO C[NH+](C)CCNC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000100760194 395763664 /nfs/dbraw/zinc/76/36/64/395763664.db2.gz YCQJRTLPRXFURG-MDZDMXLPSA-N 1 2 320.324 0.444 50 10 DCCALO Cc1cccc(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)c1 ZINC000019949670 395691204 /nfs/dbraw/zinc/69/12/04/395691204.db2.gz NIADUJCGHWABTL-JLHYYAGUSA-N 1 2 316.361 0.613 50 10 DCCALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C\c1ccncc1 ZINC000007498904 415139991 /nfs/dbraw/zinc/13/99/91/415139991.db2.gz XQLJGGBKERHJIV-QBFSEMIESA-N 1 2 318.402 0.662 50 10 DCCALO Cc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)cc1 ZINC000019996215 395691195 /nfs/dbraw/zinc/69/11/95/395691195.db2.gz YMCLUBQGKYEOOD-JLHYYAGUSA-N 1 2 316.361 0.613 50 10 DCCALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCN(CCO)CC1 ZINC000019682087 182136503 /nfs/dbraw/zinc/13/65/03/182136503.db2.gz SCTSSAKKVILHNG-UHFFFAOYSA-N 1 2 318.373 0.917 50 10 DCCALO Cc1cc(=O)oc2c1ccc(O)c2CN1CC[NH+](CCO)CC1 ZINC000019682087 182136505 /nfs/dbraw/zinc/13/65/05/182136505.db2.gz SCTSSAKKVILHNG-UHFFFAOYSA-N 1 2 318.373 0.917 50 10 DCCALO O=C(N=NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1)C1=CC[NH2+]C=C1 ZINC000334159092 396936821 /nfs/dbraw/zinc/93/68/21/396936821.db2.gz GMMBVDLOQPCEKA-SECBINFHSA-N 1 2 319.364 0.356 50 10 DCCALO CCN1C(=O)C[C@@H]([NH+]2CCN(c3ccc(OC)cc3)CC2)C1=O ZINC000018284650 395690926 /nfs/dbraw/zinc/69/09/26/395690926.db2.gz PTCWQTALOCFFBH-OAHLLOKOSA-N 1 2 317.389 0.965 50 10 DCCALO COc1ccc([NH+]2CCC(NC(=O)NCCC(N)=O)CC2)cc1 ZINC000071855099 396118951 /nfs/dbraw/zinc/11/89/51/396118951.db2.gz ZPLIBJNJDXXFGK-UHFFFAOYSA-N 1 2 320.393 0.839 50 10 DCCALO COC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(OC)c1O ZINC000065370097 184329497 /nfs/dbraw/zinc/32/94/97/184329497.db2.gz NHDVGYUIKZBOOE-NSHDSACASA-N 1 2 308.334 0.264 50 10 DCCALO COC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(OC)c1O ZINC000065370097 184329498 /nfs/dbraw/zinc/32/94/98/184329498.db2.gz NHDVGYUIKZBOOE-NSHDSACASA-N 1 2 308.334 0.264 50 10 DCCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(C)C3=O)CC2)cc1 ZINC000000100582 415124302 /nfs/dbraw/zinc/12/43/02/415124302.db2.gz KBJJQBKFWULGRQ-AWEZNQCLSA-N 1 2 303.362 0.575 50 10 DCCALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C\c1ccccn1 ZINC000007498901 415139525 /nfs/dbraw/zinc/13/95/25/415139525.db2.gz CESNZVGPBFIEEH-QBFSEMIESA-N 1 2 318.402 0.662 50 10 DCCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(C)C3=O)CC2)cc1 ZINC000020029126 395691112 /nfs/dbraw/zinc/69/11/12/395691112.db2.gz KBJJQBKFWULGRQ-CQSZACIVSA-N 1 2 303.362 0.575 50 10 DCCALO C[NH+](C)CCCN/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000100778473 395763718 /nfs/dbraw/zinc/76/37/18/395763718.db2.gz JPLXIGGMUYMQBK-QBFSEMIESA-N 1 2 316.361 0.695 50 10 DCCALO O=C1NC(=O)C(=Cc2ccc(N3CCSCC3)[nH+]c2)C(=O)N1 ZINC000005763745 415134733 /nfs/dbraw/zinc/13/47/33/415134733.db2.gz MOPGREDCDPPKGU-UHFFFAOYSA-N 1 2 318.358 0.384 50 10 DCCALO O=C1NC(=S)N(C2CC2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000001854805 395681226 /nfs/dbraw/zinc/68/12/26/395681226.db2.gz IUMHPCKEFSJQGK-DHZHZOJOSA-N 1 2 319.390 0.152 50 10 DCCALO C[NH+](C)CCCNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000002285301 415125781 /nfs/dbraw/zinc/12/57/81/415125781.db2.gz JPLXIGGMUYMQBK-ACCUITESSA-N 1 2 316.361 0.695 50 10 DCCALO COc1ccc(N2CC[NH+](CN3C(=O)CCC3=O)CC2)cc1 ZINC000025266181 395693369 /nfs/dbraw/zinc/69/33/69/395693369.db2.gz NPRAORMTUQSIDA-UHFFFAOYSA-N 1 2 303.362 0.924 50 10 DCCALO CS(=O)(=O)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000028786872 395696282 /nfs/dbraw/zinc/69/62/82/395696282.db2.gz NGUOBWXLLWMETN-UHFFFAOYSA-N 1 2 314.363 0.198 50 10 DCCALO CCN1C(=O)C(=CNCCCn2cc[nH+]c2)C(=O)NC1=S ZINC000102539923 1176011091 /nfs/dbraw/zinc/01/10/91/1176011091.db2.gz WSLUNCHZCHMHEP-NTMALXAHSA-N 1 2 307.379 0.421 50 10 DCCALO Cc1ccccc1N1C(=O)NC(=O)C(=CNCC[NH+](C)C)C1=O ZINC000019995099 395691177 /nfs/dbraw/zinc/69/11/77/395691177.db2.gz RHCAGCJFQWWAHU-BENRWUELSA-N 1 2 316.361 0.613 50 10 DCCALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C/c1ccccn1 ZINC000020289595 182203536 /nfs/dbraw/zinc/20/35/36/182203536.db2.gz CESNZVGPBFIEEH-ACCUITESSA-N 1 2 318.402 0.662 50 10 DCCALO Oc1cc(C[NH+]2CCOCC2)c(O)cc1CN1CCOCC1 ZINC000019291861 182113167 /nfs/dbraw/zinc/11/31/67/182113167.db2.gz DGGCIZWVIVXHFR-UHFFFAOYSA-N 1 2 308.378 0.762 50 10 DCCALO C[NH+](C)CCNC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000002285183 415125938 /nfs/dbraw/zinc/12/59/38/415125938.db2.gz JLFSZJXRNFHVLC-XFXZXTDPSA-N 1 2 320.324 0.444 50 10 DCCALO C[NH+](C)CCNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000002308635 415126744 /nfs/dbraw/zinc/12/67/44/415126744.db2.gz MDRCZBFPGCZEON-ZRDIBKRKSA-N 1 2 302.334 0.305 50 10 DCCALO Oc1c(CN2CCOCC2)ccc(C[NH+]2CCOCC2)c1O ZINC000019914059 182164285 /nfs/dbraw/zinc/16/42/85/182164285.db2.gz GXFKEXJQUZXFOS-UHFFFAOYSA-N 1 2 308.378 0.762 50 10 in-vitro DCCALO Cc1ccccc1N1C(=O)NC(=O)C(=CNCC[NH+](C)C)C1=O ZINC000100765166 395763701 /nfs/dbraw/zinc/76/37/01/395763701.db2.gz RHCAGCJFQWWAHU-ZRDIBKRKSA-N 1 2 316.361 0.613 50 10 DCCALO COCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000022664828 292180513 /nfs/dbraw/zinc/18/05/13/292180513.db2.gz KAWLHIZGMFQSGI-MRXNPFEDSA-N 1 2 321.421 0.889 50 10 DCCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCO ZINC000009356320 395685301 /nfs/dbraw/zinc/68/53/01/395685301.db2.gz FWCPLTMKWXEASD-PTNGSMBKSA-N 1 2 317.345 0.808 50 10 DCCALO COc1ccc([NH+]2CCC(NC(=O)[C@H]3CNC(=O)N3)CC2)cc1 ZINC000089444227 395712133 /nfs/dbraw/zinc/71/21/33/395712133.db2.gz NEHXDBBRIWUQEW-CQSZACIVSA-N 1 2 318.377 0.462 50 10 DCCALO C[NH+](C)CCN/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000100778133 395763551 /nfs/dbraw/zinc/76/35/51/395763551.db2.gz JLFSZJXRNFHVLC-FMIVXFBMSA-N 1 2 320.324 0.444 50 10 DCCALO