smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN([O-])C(=O)Cc1ccc(OCc2cccc(Cl)c2)cc1 ZINC000005579248 181260042 /nfs/dbraw/zinc/26/00/42/181260042.db2.gz JCXGUOPPEAUVFZ-UHFFFAOYSA-N -1 3 305.761 3.309 1 30 DGEFHM O=C1CCc2ccc([O-])c(c2)Oc2ccc(cc2)[C@H]2O[C@@H]2CO1 ZINC000017174660 182078578 /nfs/dbraw/zinc/07/85/78/182078578.db2.gz COGWIGJGNQCZPK-SJLPKXTDSA-N -1 3 312.321 3.114 1 30 DGEFHM N#CCOc1ccc(-c2cnc(N)nc2-c2ccccc2[O-])cc1 ZINC000040880494 183146194 /nfs/dbraw/zinc/14/61/94/183146194.db2.gz KXEGJFOWKZEUHJ-UHFFFAOYSA-N -1 3 318.336 3.001 1 30 DGEFHM COc1ccc(/C=C2\COc3c([O-])c(OC)ccc3C2=O)cc1 ZINC000006018139 181306384 /nfs/dbraw/zinc/30/63/84/181306384.db2.gz LUVBNINCYAAMEQ-FMIVXFBMSA-N -1 3 312.321 3.068 1 30 DGEFHM O=C(/C=C/c1ccccc1)c1cccc([O-])c1CN1CCOCC1 ZINC000040918603 183149115 /nfs/dbraw/zinc/14/91/15/183149115.db2.gz HTAFOEICXKFMHD-MDZDMXLPSA-N -1 3 323.392 3.121 1 30 DGEFHM CC(=O)C=Cc1c(=O)[n-]cnc1Oc1ccc(C)cc1C(C)=O ZINC000072177422 191071193 /nfs/dbraw/zinc/07/11/93/191071193.db2.gz QEAZXLTUYQPBFL-AATRIKPKSA-N -1 3 312.325 3.088 1 30 DGEFHM COc1cc([O-])cc(OC)c1C(=O)/C=C\c1ccc(O)cc1 ZINC000095910725 290917397 /nfs/dbraw/zinc/91/73/97/290917397.db2.gz SJULMVKFURWCFM-YVMONPNESA-N -1 3 300.310 3.011 1 30 biogenic,in-vitro DGEFHM Cn1ncc(-c2ccc3c(c2)CC/C3=N\[O-])c1-c1ccncc1 ZINC000040424213 183065444 /nfs/dbraw/zinc/06/54/44/183065444.db2.gz RMTGMEXYMKRUSY-HEHNFIMWSA-N -1 3 304.353 3.274 1 30 DGEFHM Cn1cc(-c2ccc3c(c2)CC/C3=N\[O-])c(-c2cccnc2)n1 ZINC000040974799 183153588 /nfs/dbraw/zinc/15/35/88/183153588.db2.gz RSICETQZYYIMNE-HEHNFIMWSA-N -1 3 304.353 3.274 1 30 DGEFHM Cc1ccccc1C=CC(=O)c1c([O-])c2ccccc2nc1O ZINC000096938798 185392930 /nfs/dbraw/zinc/39/29/30/185392930.db2.gz ZDXIYCALHGGRNJ-ZHACJKMWSA-N -1 3 305.333 3.438 1 30 DGEFHM N#Cc1ccc(-c2[nH]c(=O)c([O-])cc2-c2ccc(F)cc2)cc1 ZINC000096940258 185393279 /nfs/dbraw/zinc/39/32/79/185393279.db2.gz QHPXMUNETAOKID-UHFFFAOYSA-N -1 3 306.296 3.425 1 30 DGEFHM Cn1ncc(/N=C\c2ccccc2[O-])c1C(=O)Nc1ccccc1 ZINC000017884895 182086805 /nfs/dbraw/zinc/08/68/05/182086805.db2.gz JGNRSHYEPOEDQE-ODLFYWEKSA-N -1 3 320.352 3.129 1 30 DGEFHM CCO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000040380265 183058834 /nfs/dbraw/zinc/05/88/34/183058834.db2.gz NNGQTDHFHPCQAZ-OAHLLOKOSA-N -1 3 316.353 3.165 1 30 DGEFHM CCO[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000040380265 183058836 /nfs/dbraw/zinc/05/88/36/183058836.db2.gz NNGQTDHFHPCQAZ-OAHLLOKOSA-N -1 3 316.353 3.165 1 30 DGEFHM O=C(N[O-])c1cc(-c2cccc(OCc3ccccc3)c2)on1 ZINC000040861656 183144209 /nfs/dbraw/zinc/14/42/09/183144209.db2.gz IUVPGVNJUUOQGY-UHFFFAOYSA-N -1 3 310.309 3.040 1 30 DGEFHM C=CCOc1cc([O-])c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O ZINC000095597569 185382468 /nfs/dbraw/zinc/38/24/68/185382468.db2.gz YXRHKNYHUXTYGW-MRXNPFEDSA-N -1 3 312.321 3.369 1 30 DGEFHM C[C@@H]1CC(=O)NN=C1c1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000003914608 181057943 /nfs/dbraw/zinc/05/79/43/181057943.db2.gz SVJHBRCKWGYTKE-ZGXHQARYSA-N -1 3 307.353 3.003 1 30 DGEFHM C[C@H](C(=O)N[O-])c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O ZINC000034310545 182731547 /nfs/dbraw/zinc/73/15/47/182731547.db2.gz LVIHDMVESIHLAR-DRZSPHRISA-N -1 3 319.426 3.390 1 30 DGEFHM CCCC[C@@H](CC(=O)N[O-])[S@](=O)c1ccc2ccccc2c1 ZINC000013808956 581092639 /nfs/dbraw/zinc/09/26/39/581092639.db2.gz WDHVZJMIULXIBY-OYHNWAKOSA-N -1 3 319.426 3.402 1 30 DGEFHM CCCC[C@H](CC(=O)N[O-])[S@](=O)c1ccc2ccccc2c1 ZINC000013808957 581092735 /nfs/dbraw/zinc/09/27/35/581092735.db2.gz WDHVZJMIULXIBY-IVZQSRNASA-N -1 3 319.426 3.402 1 30 DGEFHM C=C(C)[C@@H]1Cc2c(cc3c(c2[O-])c(=O)c2ccccc2n3C)O1 ZINC000005498668 181250149 /nfs/dbraw/zinc/25/01/49/181250149.db2.gz DWXCDJBFCSGKML-HNNXBMFYSA-N -1 3 307.349 3.277 1 30 DGEFHM [O-]c1ccccc1/C(=N\O)c1cnn(-c2ccc(F)c(F)c2)c1 ZINC000058592146 184124141 /nfs/dbraw/zinc/12/41/41/184124141.db2.gz XPFVKSMTSASJRG-SILNSSARSA-N -1 3 315.279 3.083 1 30 DGEFHM [O-]/N=C(/c1cnn(-c2ccc(F)c(F)c2)c1)c1ccccc1O ZINC000058592146 184124143 /nfs/dbraw/zinc/12/41/43/184124143.db2.gz XPFVKSMTSASJRG-SILNSSARSA-N -1 3 315.279 3.083 1 30 DGEFHM C[C@H]1COC2=C1C(=O)C([O-])=C1C2=CC(=O)C2=C1CCCC2(C)C ZINC000033832813 560088280 /nfs/dbraw/zinc/08/82/80/560088280.db2.gz BUXRZMUFTNNKNJ-VIFPVBQESA-N -1 3 312.365 3.317 1 30 biogenic,in-vitro DGEFHM COc1c(C)c(O)c(C)c([O-])c1C(=O)/C=C/c1ccccc1O ZINC000014727405 560225158 /nfs/dbraw/zinc/22/51/58/560225158.db2.gz SPWBEELZNSXNME-CMDGGOBGSA-N -1 3 314.337 3.325 1 30 in-vitro DGEFHM C=CCOc1cc([O-])c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O ZINC000095597568 185382528 /nfs/dbraw/zinc/38/25/28/185382528.db2.gz YXRHKNYHUXTYGW-INIZCTEOSA-N -1 3 312.321 3.369 1 30 DGEFHM N#Cc1ccc(-c2cc([O-])c(=O)[nH]c2-c2ccc(F)cc2)cc1 ZINC000096940259 185393315 /nfs/dbraw/zinc/39/33/15/185393315.db2.gz LGXQQSSGSFYJJY-UHFFFAOYSA-N -1 3 306.296 3.425 1 30 DGEFHM O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1cncc(C(F)(F)F)c1 ZINC000103251581 185440938 /nfs/dbraw/zinc/44/09/38/185440938.db2.gz KTNCYHBAMISWDO-MGPQQGTHSA-N -1 3 322.286 3.103 1 30 DGEFHM COc1c(C)c(O)c(C)c([O-])c1C(=O)/C=C/c1ccc(O)cc1 ZINC000064503967 184298724 /nfs/dbraw/zinc/29/87/24/184298724.db2.gz HTDSMOBGCNRBHQ-RMKNXTFCSA-N -1 3 314.337 3.325 1 30 in-vitro DGEFHM COc1ccc(C23C[C@@H]4C[C@@H](CC(CC(=O)N[O-])(C4)C2)C3)cc1 ZINC000095590832 185382004 /nfs/dbraw/zinc/38/20/04/185382004.db2.gz PAOMPJTZWNBUGT-BAUKFBFWSA-N -1 3 315.413 3.429 1 30 DGEFHM Cn1nc(C(F)(F)F)cc1/C(CSc1ccccc1)=N/[O-] ZINC000095572232 185380385 /nfs/dbraw/zinc/38/03/85/185380385.db2.gz GNBANOORGPPPTQ-VCHYOVAHSA-N -1 3 315.320 3.410 1 30 DGEFHM O=C1CCc2ccc([O-])c(c2)Oc2ccc(cc2)[C@@H]2O[C@@H]2CO1 ZINC000003920137 181057964 /nfs/dbraw/zinc/05/79/64/181057964.db2.gz COGWIGJGNQCZPK-AEFFLSMTSA-N -1 3 312.321 3.114 1 30 DGEFHM [O-]c1c(O)ccc(C=NNc2ccc(Br)cc2)c1O ZINC000026278560 182436236 /nfs/dbraw/zinc/43/62/36/182436236.db2.gz QIWWMITWDUPQPB-VIZOYTHASA-N -1 3 323.146 3.012 1 30 DGEFHM CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N\[O-])=C1Cl ZINC000100511614 276157272 /nfs/dbraw/zinc/15/72/72/276157272.db2.gz PFXYKKOYWRMWQO-IDUWFGFVSA-N -1 3 305.717 3.374 1 30 DGEFHM Cc1c([O-])c(C)c2c(c1O)C(=O)/C(=C/c1ccc(O)cc1)CO2 ZINC000049116624 560084165 /nfs/dbraw/zinc/08/41/65/560084165.db2.gz VNTDHUKVZACZLG-KPKJPENVSA-N -1 3 312.321 3.079 1 30 biogenic,in-vitro DGEFHM CCCC[C@@H](CC(=O)N[O-])[S@@](=O)c1ccc2ccccc2c1 ZINC000013808952 581092690 /nfs/dbraw/zinc/09/26/90/581092690.db2.gz WDHVZJMIULXIBY-NYHFZMIOSA-N -1 3 319.426 3.402 1 30 DGEFHM CCCC[C@H](CC(=O)N[O-])[S@@](=O)c1ccc2ccccc2c1 ZINC000013808954 581092757 /nfs/dbraw/zinc/09/27/57/581092757.db2.gz WDHVZJMIULXIBY-QRQCRPRQSA-N -1 3 319.426 3.402 1 30 DGEFHM N#Cc1cc(-c2ccccc2)ccc1Cn1cccc([O-])c1=O ZINC000095590711 185382129 /nfs/dbraw/zinc/38/21/29/185382129.db2.gz MASAMVAARIVIFL-UHFFFAOYSA-N -1 3 302.333 3.141 1 30 DGEFHM C[C@@H]1COC2=C1C(=O)C([O-])=C1C2=CC(=O)C2=C1CCCC2(C)C ZINC000070454959 560047863 /nfs/dbraw/zinc/04/78/63/560047863.db2.gz BUXRZMUFTNNKNJ-SECBINFHSA-N -1 3 312.365 3.317 1 30 biogenic,in-vitro DGEFHM N#Cc1ccc(-c2ccc(OCCCCC(=O)N[O-])cc2)cc1 ZINC000039047384 183014525 /nfs/dbraw/zinc/01/45/25/183014525.db2.gz AJPODVJJWNQXJU-UHFFFAOYSA-N -1 3 310.353 3.280 1 30 DGEFHM CC(=O)C=Cc1c(=O)[n-]cnc1Oc1ccc(C(C)(C)C)cc1 ZINC000072175134 191070961 /nfs/dbraw/zinc/07/09/61/191070961.db2.gz INJNYNMHFXYCNF-BJMVGYQFSA-N -1 3 312.369 3.462 1 30 DGEFHM Nc1cc(Cl)nc(N=NCc2c([O-])ccc3ccccc32)n1 ZINC000004452462 181109725 /nfs/dbraw/zinc/10/97/25/181109725.db2.gz PBJPBRYDLCFTFX-QGMBQPNBSA-N -1 3 313.748 3.017 1 30 DGEFHM [O-]c1ccccc1/C=N/NC(=S)Nc1ccc(Cl)cc1 ZINC000040848398 183140922 /nfs/dbraw/zinc/14/09/22/183140922.db2.gz GTFQONMDQJETEH-CXUHLZMHSA-N -1 3 305.790 3.366 1 30 DGEFHM O=C(CCCCCCC(=O)Nc1nc2ccccc2s1)N[O-] ZINC000043172820 183342643 /nfs/dbraw/zinc/34/26/43/183342643.db2.gz DXZMVFSBYWQKFE-UHFFFAOYSA-N -1 3 321.402 3.081 1 30 DGEFHM COc1ccc(-c2cnc(CCCCCCC(=O)N[O-])o2)cc1 ZINC000013554049 581100269 /nfs/dbraw/zinc/10/02/69/581100269.db2.gz AUANVRBPOLZCCX-UHFFFAOYSA-N -1 3 318.373 3.349 1 30 DGEFHM O=c1[nH][n-]c(C(F)(F)F)c1C=NCc1ccc(Cl)cc1 ZINC000084924993 192475021 /nfs/dbraw/zinc/47/50/21/192475021.db2.gz YVSOREQLUIJAKJ-UBKPWBPPSA-N -1 3 303.671 3.407 1 30 DGEFHM C=C(C)[C@H]1Cc2c(cc3c(c2[O-])c(=O)c2ccccc2n3C)O1 ZINC000005498670 181250002 /nfs/dbraw/zinc/25/00/02/181250002.db2.gz DWXCDJBFCSGKML-OAHLLOKOSA-N -1 3 307.349 3.277 1 30 DGEFHM C=C(CC)C(=O)c1ccc(OCC(=O)N[O-])c(Cl)c1Cl ZINC000040936285 183149138 /nfs/dbraw/zinc/14/91/38/183149138.db2.gz VPQQUQJVPAFIOQ-UHFFFAOYSA-N -1 3 318.156 3.027 1 30 DGEFHM Cc1ccc(C=CC(=O)c2c([O-])c3ccccc3nc2O)cc1 ZINC000096938797 185393054 /nfs/dbraw/zinc/39/30/54/185393054.db2.gz WIZPQULQLJUJJP-ZHACJKMWSA-N -1 3 305.333 3.438 1 30 DGEFHM C#CC(C)(C)Oc1cc2n(C)c3ccccc3c([O-])c-2c(=O)c1 ZINC000005733024 181278790 /nfs/dbraw/zinc/27/87/90/181278790.db2.gz PIGHZUGIELAGHO-UHFFFAOYSA-N -1 3 307.349 3.188 1 30 DGEFHM C#CC(C)(C)Oc1cc([O-])c2c(c1)n(C)c1ccccc1c2=O ZINC000005733024 181278791 /nfs/dbraw/zinc/27/87/91/181278791.db2.gz PIGHZUGIELAGHO-UHFFFAOYSA-N -1 3 307.349 3.188 1 30 DGEFHM