smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)Cc1csc([N-]C(=S)SC)n1 ZINC000036644061 361849026 /nfs/dbraw/zinc/84/90/26/361849026.db2.gz BEYAVOGUVSUICU-UHFFFAOYSA-N -1 1 276.408 2.309 40 0 CEABMM C[N-]C(=S)SC1=Nc2ccccc2S(=O)(=O)N1 ZINC000016942118 361499806 /nfs/dbraw/zinc/49/98/06/361499806.db2.gz RSHDBEUUSIQKDK-UHFFFAOYSA-N -1 1 287.391 2.225 40 0 CEABMM COc1ccc(OC)c(-n2ncc3c2nc[n-]c3=S)c1 ZINC000019723921 361548872 /nfs/dbraw/zinc/54/88/72/361548872.db2.gz NLHVWCHLELGWOI-UHFFFAOYSA-N -1 1 288.332 2.121 40 0 CEABMM CCCN1C(=O)N/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000409249661 375521996 /nfs/dbraw/zinc/52/19/96/375521996.db2.gz KWQFLWRNJJIAJN-JXMROGBWSA-N -1 1 280.711 2.348 40 0 CEABMM O=c1c2c([O-])n(-c3ccc(F)cc3)nc2[nH]c2c1CCCC2 ZINC000008020841 285208112 /nfs/dbraw/zinc/20/81/12/285208112.db2.gz OBKVJUJESZFJNA-UHFFFAOYSA-N -1 1 299.305 2.025 40 0 CEABMM O=c1c2c([O-])c3c([nH]c-2nn1-c1ccc(F)cc1)CCCC3 ZINC000008020841 285208113 /nfs/dbraw/zinc/20/81/13/285208113.db2.gz OBKVJUJESZFJNA-UHFFFAOYSA-N -1 1 299.305 2.025 40 0 CEABMM Oc1ccc(-c2n[n-]c(=S)n2C[C@H]2CCCO2)cc1 ZINC000004993921 170051850 /nfs/dbraw/zinc/05/18/50/170051850.db2.gz RZQGGXGGGAIUSC-LLVKDONJSA-N -1 1 277.349 2.492 40 0 CEABMM Cc1cccc(C(=O)N[C@@H](C)c2n[n-]c(=S)n2C)c1 ZINC000005519702 170107766 /nfs/dbraw/zinc/10/77/66/170107766.db2.gz ZCPQPQNQHNZCKK-VIFPVBQESA-N -1 1 276.365 2.277 40 0 CEABMM S=c1nnc(-c2ccccn2)c(-c2ccccn2)[n-]1 ZINC000006591191 170217352 /nfs/dbraw/zinc/21/73/52/170217352.db2.gz AASJOCUGPSCJSQ-UHFFFAOYSA-N -1 1 267.317 2.284 40 0 CEABMM O=C([O-])c1cc(=O)n(-c2ccccc2Br)[nH]1 ZINC000042411254 362091508 /nfs/dbraw/zinc/09/15/08/362091508.db2.gz JSCGCOLHKKUWPT-UHFFFAOYSA-N -1 1 283.081 2.039 40 0 CEABMM CCn1c(=O)[n-]c(=S)cc1-c1cccc(F)c1 ZINC000409438791 344889509 /nfs/dbraw/zinc/88/95/09/344889509.db2.gz OULZAFVXFIZDNN-UHFFFAOYSA-N -1 1 250.298 2.358 40 0 CEABMM CCc1ccccc1NC(=O)CSc1nccc(=O)[n-]1 ZINC000017972093 361512417 /nfs/dbraw/zinc/51/24/17/361512417.db2.gz KDRPYIDNKMBDBW-UHFFFAOYSA-N -1 1 289.360 2.063 40 0 CEABMM O=c1[n-]cnc(-c2ccncc2)c1Br ZINC000095097328 364339630 /nfs/dbraw/zinc/33/96/30/364339630.db2.gz GUDNADFRMNPJRJ-UHFFFAOYSA-N -1 1 252.071 2.007 40 0 CEABMM COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)[O-])n2)cc1 ZINC000224973791 370284348 /nfs/dbraw/zinc/28/43/48/370284348.db2.gz ADTIBSVUIXNMOF-SSDOTTSWSA-N -1 1 279.321 2.046 40 0 CEABMM CCOC(=O)c1nc(Br)[n-]c1Cl ZINC000261508911 190040734 /nfs/dbraw/zinc/04/07/34/190040734.db2.gz YERQIBXTTADYKS-UHFFFAOYSA-N -1 1 253.483 2.002 40 0 CEABMM CC(C)c1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 ZINC000005817480 394459638 /nfs/dbraw/zinc/45/96/38/394459638.db2.gz KEEKENASJOFDMR-KGLIPLIRSA-N -1 1 285.347 2.221 40 0 CEABMM O=C([O-])COc1ccc(CNCc2ccco2)cc1 ZINC000062716812 394570271 /nfs/dbraw/zinc/57/02/71/394570271.db2.gz PWYDVHSZSZSJBR-UHFFFAOYSA-N -1 1 261.277 2.033 40 0 CEABMM COC(=O)c1c(Cl)cc(OC)c([O-])c1Cl ZINC000044199787 175153379 /nfs/dbraw/zinc/15/33/79/175153379.db2.gz YDJKHBNFGCNAEY-UHFFFAOYSA-N -1 1 251.065 2.494 40 0 CEABMM CCOc1ccccc1CNn1c(C)n[n-]c1=S ZINC000017744269 528732106 /nfs/dbraw/zinc/73/21/06/528732106.db2.gz PUPUWWBPMQNWIJ-UHFFFAOYSA-N -1 1 264.354 2.392 40 0 CEABMM O=C([O-])[C@H]1CCCN(Cc2cccnc2Cl)C1 ZINC000575415146 366282979 /nfs/dbraw/zinc/28/29/79/366282979.db2.gz LUGBYTKNLZUJTF-JTQLQIEISA-N -1 1 254.717 2.032 40 0 CEABMM O=C([O-])c1c(O)cc(=O)oc1-c1ccccc1Cl ZINC000001720842 361220091 /nfs/dbraw/zinc/22/00/91/361220091.db2.gz CKLBTAHARGNLNU-UHFFFAOYSA-N -1 1 266.636 2.364 40 0 CEABMM CCOc1ccc(Cl)cc1/C=C1/NC(=S)[N-]C1=O ZINC000409097633 375520225 /nfs/dbraw/zinc/52/02/25/375520225.db2.gz NAEOEHZDYNSERW-RMKNXTFCSA-N -1 1 282.752 2.084 40 0 CEABMM CC(C)n1nccc1CNCc1ccccc1C(=O)[O-] ZINC000256051873 190003678 /nfs/dbraw/zinc/00/36/78/190003678.db2.gz KVEJUYTVTCFRKO-UHFFFAOYSA-N -1 1 273.336 2.452 40 0 CEABMM O=C([O-])COc1cccc(CNCc2ccco2)c1 ZINC000062717078 394571011 /nfs/dbraw/zinc/57/10/11/394571011.db2.gz FMHFLMOSTHSDOG-UHFFFAOYSA-N -1 1 261.277 2.033 40 0 CEABMM COc1c2c3c(oc2=C(C)C)c(C)c(=O)oc3cc1[O-] ZINC000514287786 395169644 /nfs/dbraw/zinc/16/96/44/395169644.db2.gz ADVIUCNRDIHQRT-UHFFFAOYSA-N -1 1 274.272 2.471 40 0 biogenic,in-vitro CEABMM COCCn1c(=S)[n-]nc1-c1ccc(OC)cc1 ZINC000004937099 170042629 /nfs/dbraw/zinc/04/26/29/170042629.db2.gz NQPHNTIZAQHPSL-UHFFFAOYSA-N -1 1 265.338 2.263 40 0 CEABMM CCOC(=O)c1cnc(C2(c3ccccc3)CC2)[n-]c1=O ZINC000062782076 175673990 /nfs/dbraw/zinc/67/39/90/175673990.db2.gz ZKBBMFCRNJETFL-UHFFFAOYSA-N -1 1 284.315 2.027 40 0 CEABMM Cc1cc(Cl)ccc1OCc1n[n-]c(=S)n1N ZINC000095864093 185030269 /nfs/dbraw/zinc/03/02/69/185030269.db2.gz UWHWURSWWTXJRS-UHFFFAOYSA-N -1 1 270.745 2.195 40 0 CEABMM O=C(Nc1ccccc1)N[C@@H](c1nn[n-]n1)c1ccccc1 ZINC000002518976 361237820 /nfs/dbraw/zinc/23/78/20/361237820.db2.gz HTBIBDMFMGFSJT-CYBMUJFWSA-N -1 1 294.318 2.111 40 0 CEABMM Cc1cc(=O)[n-]c(SC(=O)Cc2ccccc2)n1 ZINC000016283677 361486018 /nfs/dbraw/zinc/48/60/18/361486018.db2.gz WEKCFSNZDJMXEB-UHFFFAOYSA-N -1 1 260.318 2.352 40 0 CEABMM Cc1cccc(NC(=O)CSc2nc(C)cc(=O)[n-]2)c1 ZINC000005237516 170078465 /nfs/dbraw/zinc/07/84/65/170078465.db2.gz LVJUTZAADBGRCL-UHFFFAOYSA-N -1 1 289.360 2.118 40 0 CEABMM C[C@@H](NC(=S)SCC(=O)[O-])c1ccccc1 ZINC000005532960 170110135 /nfs/dbraw/zinc/11/01/35/170110135.db2.gz OWTIUUYUZQPFGH-MRVPVSSYSA-N -1 1 255.364 2.440 40 0 CEABMM CCOc1cccc(CNn2cn[n-]c2=S)c1 ZINC000008325325 170331485 /nfs/dbraw/zinc/33/14/85/170331485.db2.gz PNSBKNBVNRZNQL-UHFFFAOYSA-N -1 1 250.327 2.083 40 0 CEABMM CCc1n[n-]c(=S)n1NCc1ccccc1OC ZINC000008339412 170332183 /nfs/dbraw/zinc/33/21/83/170332183.db2.gz VRAVPGDQSCRUFB-UHFFFAOYSA-N -1 1 264.354 2.255 40 0 CEABMM O=C([O-])[C@@H]1CCN(Cc2ccc(Br)cc2)C1 ZINC000062133642 362710689 /nfs/dbraw/zinc/71/06/89/362710689.db2.gz RKFAGIUIORVAOF-SNVBAGLBSA-N -1 1 284.153 2.356 40 0 CEABMM O=C(Nc1ccc2c(c1)OCO2)c1ccccc1[O-] ZINC000012030887 361371689 /nfs/dbraw/zinc/37/16/89/361371689.db2.gz SKXKWNZBRGHZSO-UHFFFAOYSA-N -1 1 257.245 2.373 40 0 CEABMM C/C=C/C[C@@]1([C@@H](C)CC)C(=O)[N-]C(=S)NC1=O ZINC000016926633 361499769 /nfs/dbraw/zinc/49/97/69/361499769.db2.gz LBAJCNFKAGARBF-JQTRYQTASA-N -1 1 254.355 2.356 40 0 CEABMM C/C=C/C[C@]1([C@@H](C)CC)C(=O)[N-]C(=S)NC1=O ZINC000016926633 361499770 /nfs/dbraw/zinc/49/97/70/361499770.db2.gz LBAJCNFKAGARBF-JQTRYQTASA-N -1 1 254.355 2.356 40 0 CEABMM COc1c(=O)[n-]c(C2CC2)nc1C(=O)OC(C)(C)C ZINC000409429388 375523617 /nfs/dbraw/zinc/52/36/17/375523617.db2.gz CJZMWPAJHUUFMV-UHFFFAOYSA-N -1 1 266.297 2.024 40 0 CEABMM O=C([O-])C[N@H+]1CCc2ccccc2[C@H]1c1ccncc1 ZINC000013205371 394463267 /nfs/dbraw/zinc/46/32/67/394463267.db2.gz JETLFCDYFDODBD-MRXNPFEDSA-N -1 1 268.316 2.114 40 0 CEABMM CCCC[C@H](CC)Cc1c([O-])[nH]c(=S)[nH]c1=O ZINC000005554493 170113006 /nfs/dbraw/zinc/11/30/06/170113006.db2.gz ZFHYAZMMRMPCGH-QMMMGPOBSA-N -1 1 256.371 2.151 40 0 CEABMM CC[C@H](C)C1(CCc2ccccc2)C(=O)[N-]C(=O)NC1=O ZINC000018205274 170747721 /nfs/dbraw/zinc/74/77/21/170747721.db2.gz RCHADXDIQAUZAG-NSHDSACASA-N -1 1 288.347 2.018 40 0 CEABMM COc1cc2[nH]c([O-])cc(=O)c2cc1Br ZINC000091692489 295028689 /nfs/dbraw/zinc/02/86/89/295028689.db2.gz BGZWXXZYITYBBF-UHFFFAOYSA-N -1 1 270.082 2.005 40 0 CEABMM CCOC(=O)c1cnc(Nc2ccc(Cl)cc2)[n-]c1=O ZINC000010339351 361350335 /nfs/dbraw/zinc/35/03/35/361350335.db2.gz YDKIHNCEMCNLKR-UHFFFAOYSA-N -1 1 293.710 2.344 40 0 CEABMM CCC[C@H](C)NC(=O)c1cnc(-c2ccccc2)[n-]c1=O ZINC000019937302 361568703 /nfs/dbraw/zinc/56/87/03/361568703.db2.gz BTIVWSAZMXCPRG-NSHDSACASA-N -1 1 285.347 2.355 40 0 CEABMM CC(C)(C)c1ccc([C@H]2N[C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 ZINC000005817204 394459796 /nfs/dbraw/zinc/45/97/96/394459796.db2.gz WIVVMJKTBKUFAY-UONOGXRCSA-N -1 1 299.374 2.396 40 0 CEABMM CC1=Nc2ncnn2[C@H](c2ccc(Cl)cc2)C1C(=O)[O-] ZINC000020153998 394471404 /nfs/dbraw/zinc/47/14/04/394471404.db2.gz MZLRFYJQKMMWIS-LLVKDONJSA-N -1 1 290.710 2.305 40 0 CEABMM Cc1nn(C2CCCC2)cc1C([O-])=C1C(=O)CCCC1=O ZINC000103619395 394716212 /nfs/dbraw/zinc/71/62/12/394716212.db2.gz HVRUAZBRKQZMSB-UHFFFAOYSA-N -1 1 288.347 2.428 40 0 CEABMM Cc1ccc(-c2n[nH]c(S[C@H](C)C(=O)[O-])n2)cc1 ZINC000005504549 170105470 /nfs/dbraw/zinc/10/54/70/170105470.db2.gz RBLAZZQRYWEEGJ-MRVPVSSYSA-N -1 1 263.322 2.345 40 0 CEABMM Cc1ccccc1C(=O)N[C@@H](C)c1n[n-]c(=S)n1C ZINC000005520660 170107535 /nfs/dbraw/zinc/10/75/35/170107535.db2.gz GQGDGEQBYUUFCF-VIFPVBQESA-N -1 1 276.365 2.277 40 0 CEABMM CN1CCCC[C@H]1c1ccnc([N-]c2ncccn2)n1 ZINC000072377379 176385822 /nfs/dbraw/zinc/38/58/22/176385822.db2.gz AMJAKDBCWOKXER-LBPRGKRZSA-N -1 1 270.340 2.167 40 0 CEABMM Nc1ccccc1C(=O)OCC(=O)c1ccc([O-])cc1 ZINC000016449404 527524896 /nfs/dbraw/zinc/52/48/96/527524896.db2.gz NYLKEJQTGAOLFL-UHFFFAOYSA-N -1 1 271.272 2.014 40 0 CEABMM O=C(CSc1ccccn1)[N-]C(=O)c1ccccc1 ZINC000000138068 361133308 /nfs/dbraw/zinc/13/33/08/361133308.db2.gz USIACWFQXYMAGL-UHFFFAOYSA-N -1 1 272.329 2.130 40 0 CEABMM CC[C@@H](C)C1(CCc2ccccc2)C(=O)[N-]C(=O)NC1=O ZINC000001997480 361224573 /nfs/dbraw/zinc/22/45/73/361224573.db2.gz RCHADXDIQAUZAG-LLVKDONJSA-N -1 1 288.347 2.018 40 0 CEABMM O=C([O-])C1CCN(Cc2cc(F)ccc2F)CC1 ZINC000003747736 361290123 /nfs/dbraw/zinc/29/01/23/361290123.db2.gz FVBVDUGMNGBXGI-UHFFFAOYSA-N -1 1 255.264 2.261 40 0 CEABMM Cc1ccc(S(=O)(=O)CSc2nccc(=O)[n-]2)cc1 ZINC000016309105 361485992 /nfs/dbraw/zinc/48/59/92/361485992.db2.gz LGERASRMTATRJJ-UHFFFAOYSA-N -1 1 296.373 2.014 40 0 CEABMM O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1ccncc1 ZINC000016941838 361500029 /nfs/dbraw/zinc/50/00/29/361500029.db2.gz DRCJKKVVLKIZBL-UHFFFAOYSA-N -1 1 299.717 2.397 40 0 CEABMM CCCCCNC(=O)c1cnc(-c2ccccc2)[n-]c1=O ZINC000019937299 361569447 /nfs/dbraw/zinc/56/94/47/361569447.db2.gz BYNDNMJLFQTYKV-UHFFFAOYSA-N -1 1 285.347 2.357 40 0 CEABMM CC[C@@]12C[C@H]3C[C@@H](C1)C[C@](C(=O)Nc1nnn[n-]1)(C3)C2 ZINC000217404623 370195337 /nfs/dbraw/zinc/19/53/37/370195337.db2.gz AGQMBQLYIPSXBR-RHDKGSJBSA-N -1 1 275.356 2.135 40 0 CEABMM CC[C@@]12C[C@H]3C[C@@H](C1)C[C@](C(=O)Nc1nn[n-]n1)(C3)C2 ZINC000217404623 370195342 /nfs/dbraw/zinc/19/53/42/370195342.db2.gz AGQMBQLYIPSXBR-RHDKGSJBSA-N -1 1 275.356 2.135 40 0 CEABMM CCOC(=O)c1cnc(Nc2ccc(C)cc2C)[n-]c1=O ZINC000006645850 170222037 /nfs/dbraw/zinc/22/20/37/170222037.db2.gz QSYFTQMHXZLCRK-UHFFFAOYSA-N -1 1 287.319 2.307 40 0 CEABMM COc1ccc(CNCc2ccc(C(=O)[O-])o2)cc1 ZINC000008729682 170350150 /nfs/dbraw/zinc/35/01/50/170350150.db2.gz UVCYEYUAUDHJNP-UHFFFAOYSA-N -1 1 261.277 2.276 40 0 CEABMM O=C([O-])C1CCN(Cc2cccc(F)c2F)CC1 ZINC000037507428 173241832 /nfs/dbraw/zinc/24/18/32/173241832.db2.gz DKXSIQOGYUZHNQ-UHFFFAOYSA-N -1 1 255.264 2.261 40 0 CEABMM COc1ccc(F)c(CN2CCC(C(=O)[O-])CC2)c1 ZINC000038539923 174145630 /nfs/dbraw/zinc/14/56/30/174145630.db2.gz WVKPJKWOEMULNW-UHFFFAOYSA-N -1 1 267.300 2.131 40 0 CEABMM COc1ccc(-n2ncc3c2nc[n-]c3=S)c(C)c1 ZINC000085398042 277866743 /nfs/dbraw/zinc/86/67/43/277866743.db2.gz FRUIFRURYJSOCV-UHFFFAOYSA-N -1 1 272.333 2.421 40 0 CEABMM O=C1C[C@@H](c2ccc(O)cc2O)Oc2cc([O-])cc(O)c21 ZINC000014728050 280269650 /nfs/dbraw/zinc/26/96/50/280269650.db2.gz QBLQLKNOKUHRCH-ZDUSSCGKSA-N -1 1 288.255 2.216 40 0 endogenous,in-man CEABMM O=C1C[C@H](c2ccc(O)cc2O)Oc2cc([O-])cc(O)c21 ZINC000014728051 361460014 /nfs/dbraw/zinc/46/00/14/361460014.db2.gz QBLQLKNOKUHRCH-CYBMUJFWSA-N -1 1 288.255 2.216 40 0 endogenous,in-man CEABMM Cc1cc(C=O)c(C)n1NC(=O)c1ccccc1[O-] ZINC000408567367 375513225 /nfs/dbraw/zinc/51/32/25/375513225.db2.gz MCYQNZWARSWQFZ-UHFFFAOYSA-N -1 1 258.277 2.007 40 0 CEABMM Cc1ccc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])o1 ZINC000409191520 375520665 /nfs/dbraw/zinc/52/06/65/375520665.db2.gz YCMHWKKPAGWOTL-UITAMQMPSA-N -1 1 265.294 2.232 40 0 CEABMM Cc1ccc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])o1 ZINC000409191520 375520670 /nfs/dbraw/zinc/52/06/70/375520670.db2.gz YCMHWKKPAGWOTL-UITAMQMPSA-N -1 1 265.294 2.232 40 0 CEABMM 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