smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=O)c1cccc(NC(=O)C[N@@H+]2C[C@H](O)C[C@@H]2CO)c1 ZINC000095446853 185367895 /nfs/dbraw/zinc/36/78/95/185367895.db2.gz BTCGBNNGBLUNEB-ZIAGYGMSSA-N 1 2 321.377 -0.198 50 0 DBAALO CCNC(=O)c1cccc(NC(=O)C[N@H+]2C[C@H](O)C[C@@H]2CO)c1 ZINC000095446853 185367896 /nfs/dbraw/zinc/36/78/96/185367896.db2.gz BTCGBNNGBLUNEB-ZIAGYGMSSA-N 1 2 321.377 -0.198 50 0 DBAALO COc1cc(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCOCC3)C2)ccn1 ZINC000071764897 191027097 /nfs/dbraw/zinc/02/70/97/191027097.db2.gz IASFZHQHRSJYFU-STQMWFEESA-N 1 2 307.350 -0.392 50 0 DBAALO C[C@@H](O)C[NH+]1CCN(CCS(=O)(=O)C(F)(F)F)CC1 ZINC000072254027 191087505 /nfs/dbraw/zinc/08/75/05/191087505.db2.gz CSLHWLWLQCGAON-SECBINFHSA-N 1 2 304.334 -0.081 50 0 DBAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)CCNS(C)(=O)=O)C2 ZINC000072279172 191100220 /nfs/dbraw/zinc/10/02/20/191100220.db2.gz FHOXKOAEXILLFL-SNVBAGLBSA-N 1 2 300.384 -0.438 50 0 DBAALO COC(=O)CN1CC[N@H+](C2CCN(C(C)=O)CC2)[C@H](C)C1=O ZINC000065409594 291084823 /nfs/dbraw/zinc/08/48/23/291084823.db2.gz AJZULKMMDKACFB-LLVKDONJSA-N 1 2 311.382 -0.297 50 0 DBAALO COC(=O)CN1CC[N@@H+](C2CCN(C(C)=O)CC2)[C@H](C)C1=O ZINC000065409594 291084825 /nfs/dbraw/zinc/08/48/25/291084825.db2.gz AJZULKMMDKACFB-LLVKDONJSA-N 1 2 311.382 -0.297 50 0 DBAALO C[C@@H](NC(=O)C[N@H+](C)C1CCS(=O)CC1)C(=O)N(C)C ZINC000095962966 296046411 /nfs/dbraw/zinc/04/64/11/296046411.db2.gz HGTZPRHVUAZIBK-QABCNFEFSA-N 1 2 303.428 -0.578 50 0 DBAALO C[C@@H](NC(=O)C[N@@H+](C)C1CCS(=O)CC1)C(=O)N(C)C ZINC000095962966 296046412 /nfs/dbraw/zinc/04/64/12/296046412.db2.gz HGTZPRHVUAZIBK-QABCNFEFSA-N 1 2 303.428 -0.578 50 0 DBAALO Cn1c(Cn2cc[nH+]c2)nnc1C1CCN(C(=O)CO)CC1 ZINC000092065194 193150922 /nfs/dbraw/zinc/15/09/22/193150922.db2.gz OZOLUVWIASJGTI-UHFFFAOYSA-N 1 2 304.354 -0.242 50 0 DBAALO C[N@H+](CC(=O)N1CCN(S(C)(=O)=O)CC1)Cc1ccco1 ZINC000016381280 182042706 /nfs/dbraw/zinc/04/27/06/182042706.db2.gz XGVMNNVELBVAOE-UHFFFAOYSA-N 1 2 315.395 -0.185 50 0 DBAALO C[N@@H+](CC(=O)N1CCN(S(C)(=O)=O)CC1)Cc1ccco1 ZINC000016381280 182042707 /nfs/dbraw/zinc/04/27/07/182042707.db2.gz XGVMNNVELBVAOE-UHFFFAOYSA-N 1 2 315.395 -0.185 50 0 DBAALO CCOC(=O)c1c[nH]nc1S(=O)(=O)N1CC[NH+](CC)CC1 ZINC000021883902 182296041 /nfs/dbraw/zinc/29/60/41/182296041.db2.gz GIIUMCXFBJGJOB-UHFFFAOYSA-N 1 2 316.383 -0.087 50 0 DBAALO Cn1cc(S(=O)(=O)N2CC[NH+](C3CCOCC3)CC2)cn1 ZINC000175463706 374396428 /nfs/dbraw/zinc/39/64/28/374396428.db2.gz CEVMSPPZRONWPM-UHFFFAOYSA-N 1 2 314.411 -0.095 50 0 DBAALO C[N@H+](CCn1nc2ccccn2c1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000026920036 374410883 /nfs/dbraw/zinc/41/08/83/374410883.db2.gz UFJQGTWVWXGDCL-LLVKDONJSA-N 1 2 310.379 -0.385 50 0 DBAALO C[N@@H+](CCn1nc2ccccn2c1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000026920036 374410889 /nfs/dbraw/zinc/41/08/89/374410889.db2.gz UFJQGTWVWXGDCL-LLVKDONJSA-N 1 2 310.379 -0.385 50 0 DBAALO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)NCc1ccccn1)CC2 ZINC000072302437 374484733 /nfs/dbraw/zinc/48/47/33/374484733.db2.gz QVEJWYBETNLGLJ-UHFFFAOYSA-N 1 2 313.361 -0.150 50 0 DBAALO Cn1nc2c(cc1=O)C[N@H+](CC(=O)NCc1ccccn1)CC2 ZINC000072302437 374484739 /nfs/dbraw/zinc/48/47/39/374484739.db2.gz QVEJWYBETNLGLJ-UHFFFAOYSA-N 1 2 313.361 -0.150 50 0 DBAALO Cc1nn(C)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000023135417 182349861 /nfs/dbraw/zinc/34/98/61/182349861.db2.gz MUILBVIVSCPQAE-UHFFFAOYSA-N 1 2 302.400 -0.271 50 0 DBAALO CN(C[C@@H]1COCCO1)c1cc(N2CCOCC2)nc(N)[nH+]1 ZINC000065434806 374649153 /nfs/dbraw/zinc/64/91/53/374649153.db2.gz NZQIUPYBKQVDNE-LLVKDONJSA-N 1 2 309.370 -0.253 50 0 DBAALO CN(C[C@@H]1COCCO1)c1cc(N2CCOCC2)[nH+]c(N)n1 ZINC000065434806 374649158 /nfs/dbraw/zinc/64/91/58/374649158.db2.gz NZQIUPYBKQVDNE-LLVKDONJSA-N 1 2 309.370 -0.253 50 0 DBAALO CC(=O)N[C@H]1CCN(c2cc(N3CCOCC3)nc(N)[nH+]2)C1 ZINC000065393646 374649173 /nfs/dbraw/zinc/64/91/73/374649173.db2.gz KDGPBMORCYTKOX-NSHDSACASA-N 1 2 306.370 -0.390 50 0 DBAALO CC(=O)N[C@H]1CCN(c2cc(N3CCOCC3)[nH+]c(N)n2)C1 ZINC000065393646 374649176 /nfs/dbraw/zinc/64/91/76/374649176.db2.gz KDGPBMORCYTKOX-NSHDSACASA-N 1 2 306.370 -0.390 50 0 DBAALO OCC1(O)CCN(c2cc(N3CCC(O)CC3)[nH+]cn2)CC1 ZINC000067946527 374667881 /nfs/dbraw/zinc/66/78/81/374667881.db2.gz BYAXTOKQFHNJJI-UHFFFAOYSA-N 1 2 308.382 -0.239 50 0 DBAALO OCC1(O)CCN(c2cc(N3CCC(O)CC3)nc[nH+]2)CC1 ZINC000067946527 374667889 /nfs/dbraw/zinc/66/78/89/374667889.db2.gz BYAXTOKQFHNJJI-UHFFFAOYSA-N 1 2 308.382 -0.239 50 0 DBAALO C[N@H+](CC(=O)N1CC[NH2+]C[C@H](C(=O)[O-])C1)Cc1ccncc1 ZINC000097334355 374868130 /nfs/dbraw/zinc/86/81/30/374868130.db2.gz UCPJEJFEDFAHJP-ZDUSSCGKSA-N 1 2 306.366 -0.354 50 0 DBAALO C[N@@H+](CC(=O)N1CC[NH2+]C[C@H](C(=O)[O-])C1)Cc1ccncc1 ZINC000097334355 374868137 /nfs/dbraw/zinc/86/81/37/374868137.db2.gz UCPJEJFEDFAHJP-ZDUSSCGKSA-N 1 2 306.366 -0.354 50 0 DBAALO CN(C)c1cc(N2CC[N@H+](CCC(=O)[O-])C[C@H](O)C2)nc[nH+]1 ZINC000097522697 374872474 /nfs/dbraw/zinc/87/24/74/374872474.db2.gz XBVIMAGNDUEVHL-NSHDSACASA-N 1 2 309.370 -0.500 50 0 DBAALO O=C(c1ccon1)N1CCN(CC[NH+]2CCOCC2)C[C@@H](O)C1 ZINC000097635032 374874731 /nfs/dbraw/zinc/87/47/31/374874731.db2.gz TXHUQOYMBDHTDS-CYBMUJFWSA-N 1 2 324.381 -0.875 50 0 DBAALO CC(C)N1C(=O)N[C@@]2(CC[N@H+](CC(=O)NCC3CC3)C2)C1=O ZINC000084597315 374897135 /nfs/dbraw/zinc/89/71/35/374897135.db2.gz YDFCDSDMALEFBL-OAHLLOKOSA-N 1 2 308.382 -0.083 50 0 DBAALO CC(C)N1C(=O)N[C@@]2(CC[N@@H+](CC(=O)NCC3CC3)C2)C1=O ZINC000084597315 374897143 /nfs/dbraw/zinc/89/71/43/374897143.db2.gz YDFCDSDMALEFBL-OAHLLOKOSA-N 1 2 308.382 -0.083 50 0 DBAALO O=C(C[C@H]1NC(=O)NC1=O)NCCc1cn2c([nH+]1)CCCC2 ZINC000097740515 375451474 /nfs/dbraw/zinc/45/14/74/375451474.db2.gz ARHOJBKVHRXNAW-SNVBAGLBSA-N 1 2 305.338 -0.524 50 0 DBAALO C[C@@H](CCNC(=O)Cc1c[nH]c(=O)n(C)c1=O)n1cc[nH+]c1 ZINC000220054606 376637098 /nfs/dbraw/zinc/63/70/98/376637098.db2.gz JEKIQWFGRNYWKY-JTQLQIEISA-N 1 2 305.338 -0.420 50 0 DBAALO Cn1ccc(NC(=O)C[NH+]2CCC(NS(C)(=O)=O)CC2)n1 ZINC000244723630 377098259 /nfs/dbraw/zinc/09/82/59/377098259.db2.gz MERQNZUPZXWWPT-UHFFFAOYSA-N 1 2 315.399 -0.628 50 0 DBAALO Cc1cc(C(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)cc(=O)[nH]1 ZINC000271939188 377512868 /nfs/dbraw/zinc/51/28/68/377512868.db2.gz FAZOZESIUNXGEU-ZDUSSCGKSA-N 1 2 309.366 -0.139 50 0 DBAALO Cn1cc[nH+]c1CN1C[C@@H](F)C[C@H]1CNC(=O)Cn1cnnn1 ZINC000279394538 377654147 /nfs/dbraw/zinc/65/41/47/377654147.db2.gz AEKMBFYCFVMYID-QWRGUYRKSA-N 1 2 322.348 -0.865 50 0 DBAALO CCOC(=O)[C@H]1CCC[N@H+](CCS(=O)(=O)CCC(N)=O)C1 ZINC000015259822 377946431 /nfs/dbraw/zinc/94/64/31/377946431.db2.gz ZBIWMAHTEXMEEU-NSHDSACASA-N 1 2 320.411 -0.448 50 0 DBAALO CCOC(=O)[C@H]1CCC[N@@H+](CCS(=O)(=O)CCC(N)=O)C1 ZINC000015259822 377946436 /nfs/dbraw/zinc/94/64/36/377946436.db2.gz ZBIWMAHTEXMEEU-NSHDSACASA-N 1 2 320.411 -0.448 50 0 DBAALO O=C(NCCC[NH+]1CCOCC1)C(=O)Nc1c[nH]ccc1=O ZINC000044920797 378042711 /nfs/dbraw/zinc/04/27/11/378042711.db2.gz 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