smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C(/C)C(=O)OCc1cc([O-])c2c(=O)c3c(cc-2o1)O[C@H](C(C)(C)O)C3 ZINC000033832093 291055481 /nfs/dbraw/zinc/05/54/81/291055481.db2.gz PWBQERDUTAUICC-AVFOEOQDSA-N -1 1 374.389 2.582 1 0 biogenic,in-vitro FFAFMM C/C=C(/C)C(=O)OCc1cc(=O)c2c([O-])c3c(cc2o1)O[C@H](C(C)(C)O)C3 ZINC000033832093 291055482 /nfs/dbraw/zinc/05/54/82/291055482.db2.gz PWBQERDUTAUICC-AVFOEOQDSA-N -1 1 374.389 2.582 1 0 biogenic,in-vitro FFAFMM CCOc1ccc(CCCC(=O)N2CCC(c3nn[n-]n3)CC2)cc1C ZINC000055243543 205211105 /nfs/dbraw/zinc/21/11/05/205211105.db2.gz NGOGXGHYJMEMFQ-UHFFFAOYSA-N -1 1 357.458 2.636 1 0 FFAFMM Cc1c2c(OC3CCCC3)cc([O-])cc2oc(=O)c1N1CCN(C)CC1 ZINC000096911651 132226356 /nfs/dbraw/zinc/22/63/56/132226356.db2.gz PJCSEOMCLAGXIG-UHFFFAOYSA-N -1 1 358.438 2.880 1 0 FFAFMM CC(C)N1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)CC1 ZINC000103284756 535205407 /nfs/dbraw/zinc/20/54/07/535205407.db2.gz GNGSNXRKQNDVDS-UHFFFAOYSA-N -1 1 355.438 2.565 1 0 FFAFMM O=S1(=O)[N-]N=C(NCc2ccc(Cl)c(Cl)c2)c2ccccc21 ZINC000001629787 204015429 /nfs/dbraw/zinc/01/54/29/204015429.db2.gz BMKVFSSOTVSQBE-UHFFFAOYSA-N -1 1 356.234 2.737 1 0 FFAFMM COc1c2c(c([O-])c3ncccc31)C(=O)N(Cc1ccc(F)cc1)[C@H]2O ZINC000038147683 205039306 /nfs/dbraw/zinc/03/93/06/205039306.db2.gz OMYDADTZOQJGJY-IBGZPJMESA-N -1 1 354.337 2.735 1 0 FFAFMM C[C@@H](NC(=O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)[O-] ZINC000066113614 205364198 /nfs/dbraw/zinc/36/41/98/205364198.db2.gz JTAQLMRPSOWRBB-SCSAIBSYSA-N -1 1 369.221 2.803 1 0 FFAFMM COc1cc([O-])c2c(=O)c(OC)c(-c3cc(OC)c(OC)cc3O)oc2c1 ZINC000014436490 560221383 /nfs/dbraw/zinc/22/13/83/560221383.db2.gz GNJVUACZJGJODM-UHFFFAOYSA-N -1 1 374.345 2.906 1 0 biogenic,in-vitro FFAFMM CCCOC[C@H]1CCN(C(=O)c2cnc(-c3csc(C)n3)[n-]c2=O)C1 ZINC000092028702 728464099 /nfs/dbraw/zinc/46/40/99/728464099.db2.gz LULAGEQCQWAJSW-LBPRGKRZSA-N -1 1 362.455 2.503 1 0 FFAFMM CC(C)CCC[C@]1(C)Oc2cc3oc(CO)cc([O-])c-3c(=O)c2C[C@H]1O ZINC000085593589 291057368 /nfs/dbraw/zinc/05/73/68/291057368.db2.gz GCJJPODJRMDCOL-XLIONFOSSA-N -1 1 362.422 2.872 1 0 biogenic,in-vitro FFAFMM CC(C)CCC[C@]1(C)Oc2cc3oc(CO)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593589 291057372 /nfs/dbraw/zinc/05/73/72/291057372.db2.gz GCJJPODJRMDCOL-XLIONFOSSA-N -1 1 362.422 2.872 1 0 biogenic,in-vitro FFAFMM C[C@H](CC(F)(F)F)[C@@H](CO)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000043197583 205100522 /nfs/dbraw/zinc/10/05/22/205100522.db2.gz UJIHZLJAUMPTFR-RNFRBKRXSA-N -1 1 351.799 2.629 1 0 FFAFMM COc1cc(OC)c(S(=O)(=O)[N-]c2ccccc2F)cc1NC(C)=O ZINC000073273610 205568886 /nfs/dbraw/zinc/56/88/86/205568886.db2.gz BZJKDIURKBPHOU-UHFFFAOYSA-N -1 1 368.386 2.602 1 0 FFAFMM CCCCN1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)CC1 ZINC000103284761 132237236 /nfs/dbraw/zinc/23/72/36/132237236.db2.gz UEPZBHFJMIEVDF-UHFFFAOYSA-N -1 1 369.465 2.957 1 0 FFAFMM O=C(NCc1ccc(F)c(Cl)c1)c1cc2cccc(O)c2n([O-])c1=O ZINC000103253110 205990371 /nfs/dbraw/zinc/99/03/71/205990371.db2.gz FLUZFOGDWLGQJR-UHFFFAOYSA-N -1 1 362.744 2.667 1 0 FFAFMM CCOC(=O)c1ccc(NC(=O)c2cc3ccc([O-])cc3oc2=O)cc1 ZINC000058523723 208586958 /nfs/dbraw/zinc/58/69/58/208586958.db2.gz ORCPJAVJSXYTJQ-UHFFFAOYSA-N -1 1 353.330 2.928 1 0 FFAFMM COc1c(C)c2c(c(O)c1C/C=C(\C)CCC[P@](=O)([O-])O)C(=O)OC2 ZINC000036338578 208156581 /nfs/dbraw/zinc/15/65/81/208156581.db2.gz ZUCGXURBMIPEHM-UXBLZVDNSA-N -1 1 370.338 2.826 1 0 FFAFMM NC(=O)C1CCN([C@H](C(=O)[O-])c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000095382598 209042072 /nfs/dbraw/zinc/04/20/72/209042072.db2.gz GFSFTSVNTLCDIR-LBPRGKRZSA-N -1 1 364.751 2.682 1 0 FFAFMM C/C=C(/C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3cc2OC1(C)C ZINC000015267014 291055476 /nfs/dbraw/zinc/05/54/76/291055476.db2.gz KKDRQZCQNSHBHY-MGDKSHQASA-N -1 1 374.389 2.582 1 0 biogenic,in-vitro FFAFMM C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3cc2OC1(C)C ZINC000015267014 291055477 /nfs/dbraw/zinc/05/54/77/291055477.db2.gz KKDRQZCQNSHBHY-MGDKSHQASA-N -1 1 374.389 2.582 1 0 biogenic,in-vitro FFAFMM CCCCN1C(=O)NC(=O)C(=C([O-])C=Cc2c[nH]c3ccccc23)C1=O ZINC000100593966 209215344 /nfs/dbraw/zinc/21/53/44/209215344.db2.gz OQLXZBCHTNEOPS-DBQILDTASA-N -1 1 353.378 2.872 3 0 FFAFMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388553 574418330 /nfs/dbraw/zinc/41/83/30/574418330.db2.gz JFDHYIOPTBSRBC-INIZCTEOSA-N -1 1 351.406 2.682 1 0 endogenous,in-vitro FFAFMM CNC(=S)Nc1ccc([N-]S(C)(=O)=O)c(Oc2ccccc2)c1 ZINC000043061107 208301128 /nfs/dbraw/zinc/30/11/28/208301128.db2.gz HXQDXYIIVSADIS-UHFFFAOYSA-N -1 1 351.453 2.767 1 0 FFAFMM COc1c2c(c([O-])c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O ZINC000038143457 208198013 /nfs/dbraw/zinc/19/80/13/208198013.db2.gz XLWGCKMTRJTQLH-UHFFFAOYSA-N -1 1 352.321 2.884 1 0 FFAFMM Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c(C(=O)[O-])c(C)c1O2 ZINC000001650232 560183334 /nfs/dbraw/zinc/18/33/34/560183334.db2.gz FOKAHYDSEWGOHN-UHFFFAOYSA-N -1 1 358.302 2.859 1 0 biogenic,in-vitro FFAFMM COc1cc([O-])c2c(=O)c(OC)c(-c3cc(O)c(OC)cc3OC)oc2c1 ZINC000014436489 211092900 /nfs/dbraw/zinc/09/29/00/211092900.db2.gz DCBXANRVINYQLF-UHFFFAOYSA-N -1 1 374.345 2.906 1 0 biogenic,in-vitro FFAFMM COc1cc(OC)c(C(=O)c2c(O)c(C)c(OC)cc2OC)c([O-])c1C ZINC000013378070 560215660 /nfs/dbraw/zinc/21/56/60/560215660.db2.gz FNFOIDHLNJBEGD-UHFFFAOYSA-N -1 1 362.378 2.980 1 0 biogenic,in-vitro FFAFMM Fc1ccc([C@]2(CNc3ccc(Oc4nnn[n-]4)cc3)CCOC2)cc1 ZINC000019739956 211250917 /nfs/dbraw/zinc/25/09/17/211250917.db2.gz SCGZJSOFKXDBMP-SFHVURJKSA-N -1 1 355.373 2.901 1 0 FFAFMM Fc1ccc([C@]2(CNc3ccc(Oc4nn[n-]n4)cc3)CCOC2)cc1 ZINC000019739956 211250924 /nfs/dbraw/zinc/25/09/24/211250924.db2.gz SCGZJSOFKXDBMP-SFHVURJKSA-N -1 1 355.373 2.901 1 0 FFAFMM CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4c(O)cc([O-])cc4O3)cc2C[C@@H]1O ZINC000005765532 210231372 /nfs/dbraw/zinc/23/13/72/210231372.db2.gz ASQDBJSRWIDYKK-RDJZCZTQSA-N -1 1 372.373 2.584 1 0 FFAFMM CC(=O)c1ccc(OCc2cn(CC(=O)c3ccc([O-])cc3)nn2)cc1 ZINC000061931018 212028445 /nfs/dbraw/zinc/02/84/45/212028445.db2.gz NZIDJLAAUOJMOS-UHFFFAOYSA-N -1 1 351.362 2.648 3 0 FFAFMM C/C=C(/C)C(=O)O[C@H]1Cc2c([O-])c3c(=O)cc(CO)oc3cc2OC1(C)C ZINC000015267016 211126221 /nfs/dbraw/zinc/12/62/21/211126221.db2.gz KKDRQZCQNSHBHY-AVFOEOQDSA-N -1 1 374.389 2.582 1 0 biogenic,in-vitro FFAFMM C/C=C(/C)C(=O)O[C@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3cc2OC1(C)C ZINC000015267016 211126225 /nfs/dbraw/zinc/12/62/25/211126225.db2.gz KKDRQZCQNSHBHY-AVFOEOQDSA-N -1 1 374.389 2.582 1 0 biogenic,in-vitro FFAFMM CC(C)[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=S)[n-]1)C(N)=O ZINC000013759694 211057437 /nfs/dbraw/zinc/05/74/37/211057437.db2.gz KXEUYTNRQFJGCI-GFCCVEGCSA-N -1 1 359.480 2.706 1 0 FFAFMM C[N@H+]1CCc2cc3c(cc2[C@@H]1Cc1ccc2c(c1C(=O)[O-])OCO2)OCO3 ZINC000013408603 210182297 /nfs/dbraw/zinc/18/22/97/210182297.db2.gz MVXPONFJJHYSIL-AWEZNQCLSA-N -1 1 369.373 2.614 1 0 FFAFMM CN1CCc2cc3c(cc2[C@@H]1Cc1ccc2c(c1C(=O)[O-])OCO2)OCO3 ZINC000013408603 210182300 /nfs/dbraw/zinc/18/23/00/210182300.db2.gz MVXPONFJJHYSIL-AWEZNQCLSA-N -1 1 369.373 2.614 1 0 FFAFMM NC(=O)C1CCN([C@@H](C(=O)[O-])c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000095382599 728480432 /nfs/dbraw/zinc/48/04/32/728480432.db2.gz GFSFTSVNTLCDIR-GFCCVEGCSA-N -1 1 364.751 2.682 1 0 FFAFMM CC(C)C=Cc1c([O-])cc2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1O)O2 ZINC000095909670 291057329 /nfs/dbraw/zinc/05/73/29/291057329.db2.gz AWVLLCIFSAKNJE-BWXLTGRJSA-N -1 1 372.373 2.856 1 0 biogenic,in-vitro FFAFMM COc1ccc(-c2c(C(N)=O)[nH]nc2-c2cc(Cl)c([O-])cc2O)cc1 ZINC000004617890 581097448 /nfs/dbraw/zinc/09/74/48/581097448.db2.gz ATDJWAWLZURHME-UHFFFAOYSA-N -1 1 359.769 2.916 1 0 FFAFMM CCOC(=O)C1=C(NC(=O)c2cc(C)on2)[N-]c2ccccc2N=C1C ZINC000005688938 219694699 /nfs/dbraw/zinc/69/46/99/219694699.db2.gz KWSIZWJMLQFCBT-UHFFFAOYSA-N -1 1 354.366 2.706 1 0 FFAFMM CCc1c(=O)[n-]c(=S)n(OCCO)c1Sc1cc(C)cc(C)c1 ZINC000098084583 222228303 /nfs/dbraw/zinc/22/83/03/222228303.db2.gz QVCHSFSHWNVQCU-UHFFFAOYSA-N -1 1 352.481 2.657 1 0 FFAFMM COc1c2c(c([O-])c3ncccc31)C(=O)N(Cc1ccc(F)cc1)[C@@H]2O ZINC000038147684 581099890 /nfs/dbraw/zinc/09/98/90/581099890.db2.gz OMYDADTZOQJGJY-LJQANCHMSA-N -1 1 354.337 2.735 1 0 FFAFMM COc1cc([O-])c2c(=O)c(OC)c(-c3cc(O)c(OC)c(O)c3)oc2c1 ZINC000014436788 220124365 /nfs/dbraw/zinc/12/43/65/220124365.db2.gz XWQRPAOBLCGIRQ-UHFFFAOYSA-N -1 1 360.318 2.603 1 0 FFAFMM O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=C([O-])C=Cc1ccccc1 ZINC000101816885 222286172 /nfs/dbraw/zinc/28/61/72/222286172.db2.gz FXQYSNXQELVSLT-DFQUBZKKSA-N -1 1 362.385 2.833 3 0 aggregator FFAFMM N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388550 574418344 /nfs/dbraw/zinc/41/83/44/574418344.db2.gz JFDHYIOPTBSRBC-MRXNPFEDSA-N -1 1 351.406 2.682 1 0 endogenous,in-vitro FFAFMM CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)[N-]c1cc(F)c(F)cc1F ZINC000028638958 220579148 /nfs/dbraw/zinc/57/91/48/220579148.db2.gz TWYGKUPLZKSOHO-CQSZACIVSA-N -1 1 363.357 2.888 1 0 FFAFMM C[C@H]1c2cc(-c3ccc(/C=C4/NC(=S)[N-]C4=O)s3)ccc2C(=O)N1C ZINC000103231572 222326512 /nfs/dbraw/zinc/32/65/12/222326512.db2.gz VLKCCKQSDNGREY-PFMRQGHBSA-N -1 1 369.471 2.907 1 0 FFAFMM O=C(NCc1ccc(F)cc1)C1N=C(Cc2ccccc2)[N-]C(=O)C1=O ZINC000014979598 581102096 /nfs/dbraw/zinc/10/20/96/581102096.db2.gz ORTMGCCBERUBRQ-UHFFFAOYSA-N -1 1 353.353 2.548 1 0 FFAFMM COc1ccccc1NC(=O)[C@H](Cc1ccc(Cl)cc1)c1nn[n-]n1 ZINC000005671231 204220703 /nfs/dbraw/zinc/22/07/03/204220703.db2.gz AKICDQBJUYUDMG-CYBMUJFWSA-N -1 1 357.801 2.827 3 0 FFAFMM CCCO[C@@H]1CCCN(C(=O)c2cnc(-c3csc(C)n3)[n-]c2=O)C1 ZINC000092028829 728464057 /nfs/dbraw/zinc/46/40/57/728464057.db2.gz PRTSAMADSFDOMJ-GFCCVEGCSA-N -1 1 362.455 2.645 1 0 FFAFMM CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4ccc([O-])cc4O3)cc2C[C@@H]1O ZINC000040863303 205082550 /nfs/dbraw/zinc/08/25/50/205082550.db2.gz VQRCDZLYMBXGNJ-WMZOPIPTSA-N -1 1 356.374 2.879 1 0 FFAFMM CO[N-]C(=O)[C@@H](C)c1cccc([C@H](OC(=O)NOC)c2ccccc2)c1 ZINC000053243948 205192347 /nfs/dbraw/zinc/19/23/47/205192347.db2.gz TXLUVNBOLSPGOX-SUMWQHHRSA-N -1 1 358.394 2.845 1 0 FFAFMM CCCOC[C@@H]1CCN(C(=O)c2cnc(-c3csc(C)n3)[n-]c2=O)C1 ZINC000092028701 728464264 /nfs/dbraw/zinc/46/42/64/728464264.db2.gz LULAGEQCQWAJSW-GFCCVEGCSA-N -1 1 362.455 2.503 1 0 FFAFMM COc1c(C)c2c(c(O)c1C/C=C(C)/C=C/[P@](=O)([O-])O)C(=O)OC2 ZINC000036338569 205011217 /nfs/dbraw/zinc/01/12/17/205011217.db2.gz GESVWYROBIVULS-PIAAQLDDSA-N -1 1 354.295 2.560 1 0 FFAFMM O=C([O-])c1ccc(O)c2ncc(N3CCN(Cc4ccccc4)CC3)cc12 ZINC000169303410 132261608 /nfs/dbraw/zinc/26/16/08/132261608.db2.gz OEMJEZJLKFUACG-UHFFFAOYSA-N -1 1 363.417 2.961 1 0 FFAFMM CO[N-]C(=O)[C@@H](C)c1cccc([C@@H](OC(=O)NOC)c2ccccc2)c1 ZINC000053243951 205191540 /nfs/dbraw/zinc/19/15/40/205191540.db2.gz TXLUVNBOLSPGOX-GUYCJALGSA-N -1 1 358.394 2.845 1 0 FFAFMM CC(=O)c1ccc(OCc2cn(CC(=O)c3ccc([O-])cc3)nn2)c(C)c1 ZINC000061924248 205288830 /nfs/dbraw/zinc/28/88/30/205288830.db2.gz GPCXJYKQVOMZFA-UHFFFAOYSA-N -1 1 365.389 2.957 3 0 FFAFMM C[C@H](NC(=O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)[O-] ZINC000066114452 205364223 /nfs/dbraw/zinc/36/42/23/205364223.db2.gz JTAQLMRPSOWRBB-BYPYZUCNSA-N -1 1 369.221 2.803 1 0 FFAFMM Cc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)o1 ZINC000001480294 206151310 /nfs/dbraw/zinc/15/13/10/206151310.db2.gz BXZOMEVXBOXWEF-WOSRLPQWSA-N -1 1 368.311 2.692 1 0 FFAFMM N=C(N)Nc1cccc(C(=O)Nc2ccc(C=CC(=O)[O-])c(Cl)c2)c1 ZINC000029246706 207986053 /nfs/dbraw/zinc/98/60/53/207986053.db2.gz YONBLNRYEPLGDQ-FNORWQNLSA-N -1 1 358.785 2.995 1 0 FFAFMM CCN1Cc2cc(-c3ccc(/C=C4/NC(=S)[N-]C4=O)s3)ccc2C1=O ZINC000103237710 209249701 /nfs/dbraw/zinc/24/97/01/209249701.db2.gz YECJXIQSIVVMSS-RIYZIHGNSA-N -1 1 369.471 2.736 1 0 FFAFMM COc1ccc(CCn2c(=O)cc([O-])n(CCc3ccccc3)c2=O)cc1 ZINC000102843869 209242424 /nfs/dbraw/zinc/24/24/24/209242424.db2.gz NRBRWFADFZINOI-UHFFFAOYSA-N -1 1 366.417 2.661 1 0 FFAFMM CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4ccc([O-])cc4O3)cc2C[C@H]1O ZINC000040863301 208272720 /nfs/dbraw/zinc/27/27/20/208272720.db2.gz VQRCDZLYMBXGNJ-FUHWJXTLSA-N -1 1 356.374 2.879 1 0 FFAFMM C[C@]1(CO)C=Cc2cc([C@@H]3CC(=O)c4c(O)cc([O-])cc4O3)cc(O)c2O1 ZINC000040393162 208250280 /nfs/dbraw/zinc/25/02/80/208250280.db2.gz PNMOOGSNXGIKSQ-OXJNMPFZSA-N -1 1 370.357 2.667 1 0 FFAFMM Cc1c([O-])c2c(O)c(Cc3ccc4c(c3)OCO4)coc-2c(C=O)c1=O ZINC000013481919 291064270 /nfs/dbraw/zinc/06/42/70/291064270.db2.gz MNAZQDBGIVJQLS-UHFFFAOYSA-N -1 1 354.314 2.645 1 0 biogenic,in-vitro FFAFMM N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CC[C@H](CC(=O)[O-])C3=O)s1 ZINC000027309559 207930117 /nfs/dbraw/zinc/93/01/17/207930117.db2.gz GCRYUAABOLZAQH-SNVBAGLBSA-N -1 1 371.418 2.504 1 0 FFAFMM COc1ccc(-c2oc3c(OC)c(OC)cc(=O)c-3c([O-])c2OC)cc1O ZINC000015117446 560228526 /nfs/dbraw/zinc/22/85/26/560228526.db2.gz TUEHVMYACGCKDL-UHFFFAOYSA-N -1 1 374.345 2.906 1 0 biogenic,in-vitro FFAFMM COc1ccc(-c2oc3c(OC)c(OC)cc([O-])c3c(=O)c2OC)cc1O ZINC000015117446 560228527 /nfs/dbraw/zinc/22/85/27/560228527.db2.gz TUEHVMYACGCKDL-UHFFFAOYSA-N -1 1 374.345 2.906 1 0 biogenic,in-vitro FFAFMM 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