smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C=C2C(=O)N(c3nc(C)cc(=O)[n-]3)N=C2C)ccc1O ZINC000001443432 204007914 /nfs/dbraw/zinc/00/79/14/204007914.db2.gz UGTAXJBYLNROGA-MDWZMJQESA-N -1 1 354.366 1.989 40 10 FDCBMM C[C@H](Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1)C(=O)[O-] ZINC000035128890 519601752 /nfs/dbraw/zinc/60/17/52/519601752.db2.gz PKBBOADCCAHTAD-IEMQHYRPSA-N -1 1 352.346 2.000 40 10 FDCBMM Cc1cc(C)nc(Sc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)n1 ZINC000409141345 570731973 /nfs/dbraw/zinc/73/19/73/570731973.db2.gz NMBIGKWIZQDRMZ-UHFFFAOYSA-N -1 1 360.420 1.752 40 10 FDCBMM CCOc1cc(Br)cc(C=C2C(=O)[N-]C(=S)NC2=O)c1O ZINC000006294466 204243429 /nfs/dbraw/zinc/24/34/29/204243429.db2.gz IHTLJAXEACFCLG-UHFFFAOYSA-N -1 1 371.212 1.468 40 10 FDCBMM CC(=O)Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br ZINC000408762248 570632464 /nfs/dbraw/zinc/63/24/64/570632464.db2.gz DJDBDRWFNUUHPM-UHFFFAOYSA-N -1 1 353.128 1.124 40 10 FDCBMM CC(=O)Oc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Br ZINC000408762248 570632466 /nfs/dbraw/zinc/63/24/66/570632466.db2.gz DJDBDRWFNUUHPM-UHFFFAOYSA-N -1 1 353.128 1.124 40 10 FDCBMM CC(=O)Oc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Br ZINC000408762248 570632468 /nfs/dbraw/zinc/63/24/68/570632468.db2.gz DJDBDRWFNUUHPM-UHFFFAOYSA-N -1 1 353.128 1.124 40 10 FDCBMM O=C([O-])c1cccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c1 ZINC000408547063 537848243 /nfs/dbraw/zinc/84/82/43/537848243.db2.gz JOMGQWWRKOOXGI-JYRVWZFOSA-N -1 1 355.306 1.552 40 10 FDCBMM CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000113856134 524722224 /nfs/dbraw/zinc/72/22/24/524722224.db2.gz OPRDXIQYDRQLQD-UHFFFAOYSA-N -1 1 369.171 1.606 40 10 FDCBMM CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000113856134 524722237 /nfs/dbraw/zinc/72/22/37/524722237.db2.gz OPRDXIQYDRQLQD-UHFFFAOYSA-N -1 1 369.171 1.606 40 10 FDCBMM CC(=O)Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br ZINC000408756930 570690448 /nfs/dbraw/zinc/69/04/48/570690448.db2.gz UTAXTQLPXPUARZ-UHFFFAOYSA-N -1 1 369.196 1.289 40 10 FDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)ccc1[N+](=O)[O-] ZINC000256055925 571148318 /nfs/dbraw/zinc/14/83/18/571148318.db2.gz ZEXXUVMBSDDSML-UHFFFAOYSA-N -1 1 356.157 1.272 40 10 FDCBMM NC(=O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1Br ZINC000108156182 525935531 /nfs/dbraw/zinc/93/55/31/525935531.db2.gz RRULEGNOCFNDJE-WTKPLQERSA-N -1 1 373.253 1.802 40 10 FDCBMM COc1cc(Br)c(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000001078979 219366260 /nfs/dbraw/zinc/36/62/60/219366260.db2.gz JOXHQIAISKUBAW-UHFFFAOYSA-N -1 1 355.144 1.216 40 10 FDCBMM COc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000001078979 219366263 /nfs/dbraw/zinc/36/62/63/219366263.db2.gz JOXHQIAISKUBAW-UHFFFAOYSA-N -1 1 355.144 1.216 40 10 FDCBMM O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000012200236 518596192 /nfs/dbraw/zinc/59/61/92/518596192.db2.gz RVQHZTOQIUEWOX-UHFFFAOYSA-N -1 1 374.374 1.870 40 10 FDCBMM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000045865988 208340949 /nfs/dbraw/zinc/34/09/49/208340949.db2.gz CDULAUWJJHBDAK-UHFFFAOYSA-N -1 1 355.393 1.620 40 10 FDCBMM Cn1cccc1/C=C1\C(=O)NC(=S)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000409195261 570738454 /nfs/dbraw/zinc/73/84/54/570738454.db2.gz STMMGKWDMMJYND-UKTHLTGXSA-N -1 1 355.375 1.555 40 10 FDCBMM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)ccc1OC ZINC000026111808 519100522 /nfs/dbraw/zinc/10/05/22/519100522.db2.gz ULLNGJXJDHFNRP-UHFFFAOYSA-N -1 1 364.379 1.584 40 10 FDCBMM Nc1ccc(CN(CCCCCC(=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575421240 550462355 /nfs/dbraw/zinc/46/23/55/550462355.db2.gz NVBRCEZQSPOGCP-INIZCTEOSA-N -1 1 354.472 1.903 40 10 FDCBMM O=C([O-])c1ccc(COc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1 ZINC000409068446 570718697 /nfs/dbraw/zinc/71/86/97/570718697.db2.gz GLNNYVIYVHQNPM-UHFFFAOYSA-N -1 1 366.329 1.713 40 10 FDCBMM CN1C(=O)/C(=C\c2ccc(I)cc2)C(=O)[N-]C1=S ZINC000004723950 207042339 /nfs/dbraw/zinc/04/23/39/207042339.db2.gz WUVVTPPXLOKGFT-TWGQIWQCSA-N -1 1 372.187 1.548 40 10 FDCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(OC)cc1Br ZINC000006793197 207166401 /nfs/dbraw/zinc/16/64/01/207166401.db2.gz IIJHJBPTIACYKD-UHFFFAOYSA-N -1 1 371.212 1.381 40 10 FDCBMM Cc1c(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cccc1C(=O)[O-] ZINC000408547086 537849139 /nfs/dbraw/zinc/84/91/39/537849139.db2.gz TXCJCXQIWRCTMD-JYRVWZFOSA-N -1 1 369.333 1.861 40 10 FDCBMM O=C([O-])c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000016479688 518759309 /nfs/dbraw/zinc/75/93/09/518759309.db2.gz CELQFBMEVHPVMM-XNTDXEJSSA-N -1 1 365.345 1.959 40 10 FDCBMM O=C([O-])c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c(O)c1 ZINC000408547025 537848510 /nfs/dbraw/zinc/84/85/10/537848510.db2.gz FCYIIDSPZQKKAM-XFFZJAGNSA-N -1 1 371.305 1.258 40 10 FDCBMM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000409372527 570754137 /nfs/dbraw/zinc/75/41/37/570754137.db2.gz LOELVOVLSHQETH-RIYZIHGNSA-N -1 1 370.317 1.405 40 10 FDCBMM CO[N-]C(=O)C(C)=C1N[C@@H](c2ccccc2O)c2ccccc2NC1=O ZINC000003194470 518259458 /nfs/dbraw/zinc/25/94/58/518259458.db2.gz IQZUDRDBYOOVMJ-ZFOVBUMHSA-N -1 1 353.378 1.975 40 10 FDCBMM COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(C)C3=O)o2)cc1 ZINC000408909682 570698073 /nfs/dbraw/zinc/69/80/73/570698073.db2.gz IDRQEEIFADXWKW-UKTHLTGXSA-N -1 1 370.386 1.990 40 10 FDCBMM C[C@@H](Oc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O)C(=O)[O-] ZINC000033745135 519589233 /nfs/dbraw/zinc/58/92/33/519589233.db2.gz DBHSCLCCHOQARY-QJMZJAKPSA-N -1 1 352.346 2.000 40 10 FDCBMM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000033924270 519591253 /nfs/dbraw/zinc/59/12/53/519591253.db2.gz JRSIRPWLVZNJHD-WUXMJOGZSA-N -1 1 373.296 1.910 40 10 FDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc2c(cc1Br)OCO2 ZINC000059475501 522339486 /nfs/dbraw/zinc/33/94/86/522339486.db2.gz MBPUBORPVFPKIP-UHFFFAOYSA-N -1 1 355.169 1.092 40 10 FDCBMM O=C([O-])c1ccc(CNC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000408547103 537848900 /nfs/dbraw/zinc/84/89/00/537848900.db2.gz WGYFPXLOGGFRKG-ZROIWOOFSA-N -1 1 369.333 1.230 40 10 FDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000408998531 570710193 /nfs/dbraw/zinc/71/01/93/570710193.db2.gz RCNHKIBZGHSCQA-UHFFFAOYSA-N -1 1 360.395 1.499 40 10 FDCBMM Cn1c(=O)cc(N2[N-]C(=O)/C(=C\c3ccccc3O)C2=O)c2ccccc21 ZINC000005603507 518349503 /nfs/dbraw/zinc/34/95/03/518349503.db2.gz RUWYXYUUMSMMFO-GXDHUFHOSA-N -1 1 361.357 1.706 40 10 FDCBMM CN1C(=O)/C(=C/c2ccccc2I)C(=O)[N-]C1=S ZINC000408549867 537849128 /nfs/dbraw/zinc/84/91/28/537849128.db2.gz AOKVHFWRLLRCBL-SOFGYWHQSA-N -1 1 372.187 1.548 40 10 FDCBMM O=C([O-])COc1ccccc1/C=C1\C(=O)NC(=O)N(C2CCCC2)C1=O ZINC000004992982 263337431 /nfs/dbraw/zinc/33/74/31/263337431.db2.gz IUWPZTYHNWXRRJ-UKTHLTGXSA-N -1 1 358.350 1.554 40 10 FDCBMM Cn1c2cc(C=C3SC(=S)[N-]C3=O)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408533063 570514813 /nfs/dbraw/zinc/51/48/13/570514813.db2.gz POBOPTNMBPRMAF-ONNFQVAWSA-N -1 1 350.381 1.274 40 10 FDCBMM COc1cc([N+](=O)[O-])cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c1O ZINC000409333672 570750847 /nfs/dbraw/zinc/75/08/47/570750847.db2.gz LAIOGHVOINSZPR-YCRREMRBSA-N -1 1 370.364 1.595 40 10 FDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccc(F)c([N+](=O)[O-])c2)o1 ZINC000408837456 570690938 /nfs/dbraw/zinc/69/09/38/570690938.db2.gz FSERAMTUTHPLOJ-UHFFFAOYSA-N -1 1 361.310 1.908 40 10 FDCBMM CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=Cn1ccc(=O)[n-]c1=S ZINC000016958456 220199025 /nfs/dbraw/zinc/19/90/25/220199025.db2.gz MKVHBIHYSVZPAI-ZRDIBKRKSA-N -1 1 370.390 1.713 40 10 FDCBMM CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=Cn1ccc(=O)[n-]c1=S ZINC000104304743 222356457 /nfs/dbraw/zinc/35/64/57/222356457.db2.gz MKVHBIHYSVZPAI-BENRWUELSA-N -1 1 370.390 1.713 40 10 FDCBMM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(O)cc3)C(=O)NC2=S)cc1 ZINC000409188305 570736970 /nfs/dbraw/zinc/73/69/70/570736970.db2.gz GCICHYMTNROAQG-NTEUORMPSA-N -1 1 368.370 1.922 40 10 FDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1I ZINC000059475500 263420305 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O=C1[N-]C(=O)/C(=C\NC(=S)Nc2cc(Cl)ccc2Cl)C(=O)N1 ZINC000104305368 222355212 /nfs/dbraw/zinc/35/52/12/222355212.db2.gz BIYAEUWNDSLMHI-UHFFFAOYSA-N -1 1 359.194 1.530 40 10 FDCBMM O=C1[N-]C(=O)/C(=C/NC(=S)Nc2cc(Cl)ccc2Cl)C(=O)N1 ZINC000104305368 222355214 /nfs/dbraw/zinc/35/52/14/222355214.db2.gz BIYAEUWNDSLMHI-UHFFFAOYSA-N -1 1 359.194 1.530 40 10 FDCBMM Cc1cc(C(=O)[O-])ccc1NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000408547009 537849275 /nfs/dbraw/zinc/84/92/75/537849275.db2.gz BRBJZWMQUKRXMJ-JYRVWZFOSA-N -1 1 369.333 1.861 40 10 FDCBMM COc1cc(N2CCCC2)c(OC)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000409106139 570726525 /nfs/dbraw/zinc/72/65/25/570726525.db2.gz MGUPKYSXJMKUNF-UHFFFAOYSA-N -1 1 361.423 1.218 40 10 FDCBMM CC1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)[N-]C(=S)NC2=O)CC1 ZINC000409270097 570747522 /nfs/dbraw/zinc/74/75/22/570747522.db2.gz FSFHTDZAPDBPEN-UHFFFAOYSA-N -1 1 374.422 1.745 40 10 FDCBMM Cc1ccc(C(=O)[O-])cc1NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000408547096 537849177 /nfs/dbraw/zinc/84/91/77/537849177.db2.gz VDEOZTLNBGPJTL-JYRVWZFOSA-N -1 1 369.333 1.861 40 10 FDCBMM Cc1cc(=O)[n-]c(Sc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)n1 ZINC000409087674 570721652 /nfs/dbraw/zinc/72/16/52/570721652.db2.gz JJGMFUFGFJZLLN-UHFFFAOYSA-N -1 1 374.378 1.669 40 10 FDCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(OC)cc1Br ZINC000016194740 518745336 /nfs/dbraw/zinc/74/53/36/518745336.db2.gz QQLZEORJXMQTCI-UHFFFAOYSA-N -1 1 355.144 1.216 40 10 FDCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(OC)cc1Br ZINC000016194740 518745339 /nfs/dbraw/zinc/74/53/39/518745339.db2.gz QQLZEORJXMQTCI-UHFFFAOYSA-N -1 1 355.144 1.216 40 10 FDCBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(Br)cc1O ZINC000408915101 570699096 /nfs/dbraw/zinc/69/90/96/570699096.db2.gz USOIVFMUUSQIQV-XVNBXDOJSA-N -1 1 371.212 1.420 40 10 FDCBMM CN(C)c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br ZINC000059464936 205281517 /nfs/dbraw/zinc/28/15/17/205281517.db2.gz PZKLIUFFVNZIDG-UHFFFAOYSA-N -1 1 354.229 1.429 40 10 FDCBMM 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