smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)c(C)c1 ZINC000100900699 558801417 /nfs/dbraw/zinc/80/14/17/558801417.db2.gz BLQLYXPJSHXHPC-ZRBLBEILSA-N -1 3 414.461 4.060 40 10 HICBHM [O-]c1ccccc1CN1CCOC[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)c[nH]1 ZINC000067898590 291271089 /nfs/dbraw/zinc/27/10/89/291271089.db2.gz MRIPJEKDNCLQBG-SFHVURJKSA-N -1 3 403.404 4.375 40 10 biogenic,in-vitro HICBHM CN1C(=O)/C(=C\c2ccc(C(=O)Nc3cc(Cl)ccc3[O-])cc2)SC1=S ZINC000005374802 557648648 /nfs/dbraw/zinc/64/86/48/557648648.db2.gz OQFTXQGFQKRKQO-OVCLIPMQSA-N -1 3 404.900 4.129 40 10 HICBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc(C)cc1 ZINC000409024186 560667674 /nfs/dbraw/zinc/66/76/74/560667674.db2.gz BAUQKHQGLZNQGP-NDENLUEZSA-N -1 3 410.495 4.079 40 10 HICBHM COc1cccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)c1 ZINC000409149509 560683907 /nfs/dbraw/zinc/68/39/07/560683907.db2.gz IMASRCBKUNTPFV-MHWRWJLKSA-N -1 3 418.927 4.203 40 10 HICBHM O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccccc1[O-] ZINC000005370840 557647390 /nfs/dbraw/zinc/64/73/90/557647390.db2.gz IDTXVYWXTMIWDC-YKYHQJSKSA-N -1 3 410.520 4.178 40 10 HICBHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000100897168 558801003 /nfs/dbraw/zinc/80/10/03/558801003.db2.gz NVMAYDQLCQMJDL-ZLNRFVROSA-N -1 3 414.461 4.006 40 10 HICBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000409024392 560667781 /nfs/dbraw/zinc/66/77/81/560667781.db2.gz KPEKTBWRQDQACB-YVLHZVERSA-N -1 3 416.886 4.034 40 10 HICBHM COc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1[O-] ZINC000409328228 560709759 /nfs/dbraw/zinc/70/97/59/560709759.db2.gz QEPOELCDQGRRCL-UUASQNMZSA-N -1 3 421.883 4.189 40 10 HICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)S1 ZINC000005850944 568825896 /nfs/dbraw/zinc/82/58/96/568825896.db2.gz UBITZWWSTJILOX-RQZCQDPDSA-N -1 3 404.850 4.165 40 10 HICBHM O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccccc1[O-] ZINC000001181292 557231206 /nfs/dbraw/zinc/23/12/06/557231206.db2.gz GTBWGOCQJYWCDQ-LFIBNONCSA-N -1 3 418.927 4.276 40 10 HICBHM CCOc1cc(/C=C2/SC(=S)N(CC(C)C)C2=O)cc(Br)c1[O-] ZINC000036613162 558726608 /nfs/dbraw/zinc/72/66/08/558726608.db2.gz ADYIUXJRNOZNLB-NTUHNPAUSA-N -1 3 416.362 4.411 40 10 HICBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000409025039 560667802 /nfs/dbraw/zinc/66/78/02/560667802.db2.gz KMVINCXGOTUPDG-ZDLGFXPLSA-N -1 3 416.886 4.034 40 10 HICBHM CCOc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc(Cl)c1[O-] ZINC000409205169 560694141 /nfs/dbraw/zinc/69/41/41/560694141.db2.gz OCMPFCKWBWMBEC-DHDCSXOGSA-N -1 3 408.932 4.400 40 10 HICBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(I)cc1 ZINC000100535485 560725173 /nfs/dbraw/zinc/72/51/73/560725173.db2.gz LHSAMMSYDNDGHV-GZTJUZNOSA-N -1 3 417.250 4.318 40 10 HICBHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)c(C)c1 ZINC000013513227 558835636 /nfs/dbraw/zinc/83/56/36/558835636.db2.gz BLQLYXPJSHXHPC-VJBWXMMDSA-N -1 3 414.461 4.060 40 10 HICBHM O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccc1[O-] ZINC000001798925 560583286 /nfs/dbraw/zinc/58/32/86/560583286.db2.gz RFPNGLFEURUOTL-PTNGSMBKSA-N -1 3 404.538 4.074 40 10 HICBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Cn2cnnc2)cc1 ZINC000102965012 560732876 /nfs/dbraw/zinc/73/28/76/560732876.db2.gz FNNYFLWFDZFAFU-JWGURIENSA-N -1 3 418.476 4.354 40 10 HICBHM COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1C ZINC000112286875 560777911 /nfs/dbraw/zinc/77/79/11/560777911.db2.gz AJRBEUIIUZPITM-MOSHPQCFSA-N -1 3 415.852 4.439 40 10 HICBHM CCn1c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4C)c3=O)cc2n(CC)c1=O ZINC000408530164 557297722 /nfs/dbraw/zinc/29/77/22/557297722.db2.gz IUZIUKRLEKXPMK-RGEXLXHISA-N -1 3 417.513 4.178 40 10 HICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Cl)c2)S1 ZINC000016292455 560859900 /nfs/dbraw/zinc/85/99/00/560859900.db2.gz FQEYDFLZASFLMU-ZDLGFXPLSA-N -1 3 400.887 4.334 40 10 HICBHM COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cccc(Cl)c1C ZINC000017090417 560865300 /nfs/dbraw/zinc/86/53/00/560865300.db2.gz AIBGDTZHJIYUDR-MOSHPQCFSA-N -1 3 415.852 4.439 40 10 HICBHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)c(C)c1 ZINC000005046922 568431736 /nfs/dbraw/zinc/43/17/36/568431736.db2.gz BLQLYXPJSHXHPC-ZLNRFVROSA-N -1 3 414.461 4.060 40 10 HICBHM Cc1ccc(Cl)cc1N1CCN(Cc2c([O-])cc(C)c3c(C)cc(=O)oc23)CC1 ZINC000020898249 571314876 /nfs/dbraw/zinc/31/48/76/571314876.db2.gz GXCSMPRDKCATOZ-UHFFFAOYSA-N -1 3 412.917 4.399 40 10 HICBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccccc3F)SC2=S)c(Cl)c1 ZINC000409149588 560683900 /nfs/dbraw/zinc/68/39/00/560683900.db2.gz KSDOMEULGQLIHD-OQLLNIDSSA-N -1 3 406.891 4.334 40 10 HICBHM CCOc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc(Br)c1[O-] ZINC000096569749 568721783 /nfs/dbraw/zinc/72/17/83/568721783.db2.gz ADYIUXJRNOZNLB-QPEQYQDCSA-N -1 3 416.362 4.411 40 10 HICBHM COc1ccc(N2CCC(N(CC(=O)[O-])Cc3ccc(F)cc3Cl)CC2)cc1 ZINC000257291320 568801890 /nfs/dbraw/zinc/80/18/90/568801890.db2.gz QGLZVQCTNBQOIJ-UHFFFAOYSA-N -1 3 406.885 4.043 40 10 HICBHM O=C1[C@@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000102695038 559151955 /nfs/dbraw/zinc/15/19/55/559151955.db2.gz VVTBDKZUBGFWKV-ACRUOGEOSA-N -1 3 420.852 4.097 40 10 HICBHM COc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc(Cl)c1[O-] ZINC000409350100 560713588 /nfs/dbraw/zinc/71/35/88/560713588.db2.gz XEQAMTUWWQIDTB-DHDCSXOGSA-N -1 3 407.900 4.469 40 10 HICBHM COC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000006348220 560741068 /nfs/dbraw/zinc/74/10/68/560741068.db2.gz KKBYELJMTDLIAZ-WJDWOHSUSA-N -1 3 414.255 4.032 40 10 HICBHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)c1ccc(N2CCCCC2)cc1 ZINC000222657806 568522514 /nfs/dbraw/zinc/52/25/14/568522514.db2.gz LIQRCHGXXIJLAZ-OAHLLOKOSA-N -1 3 408.951 4.378 40 10 HICBHM CCCCCCOc1c(Cl)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000006591993 569359974 /nfs/dbraw/zinc/35/99/74/569359974.db2.gz APTHUPRPHRAXRY-LFIBNONCSA-N -1 3 410.923 4.414 40 10 HICBHM COc1cc(/C=C2\SC(N(C)c3ccc(Cl)cc3)=NC2=O)cc(OC)c1[O-] ZINC000006568842 557708343 /nfs/dbraw/zinc/70/83/43/557708343.db2.gz BZPAAAWLAWVVEW-YBEGLDIGSA-N -1 3 404.875 4.170 40 10 HICBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1cccc(I)c1 ZINC000408814972 560645154 /nfs/dbraw/zinc/64/51/54/560645154.db2.gz QVXBZBNBSSCXHT-AUWJEWJLSA-N -1 3 424.263 4.023 40 10 HICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(/N=N/c3ccccc3)ccc2OC(C)=O)S1 ZINC000408916578 560654214 /nfs/dbraw/zinc/65/42/14/560654214.db2.gz FKPAJTOUEXVFMM-SPBKERFDSA-N -1 3 408.439 4.134 40 10 HICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)S1 ZINC000005850848 557677509 /nfs/dbraw/zinc/67/75/09/557677509.db2.gz QULRTQIBULGSFB-RQZCQDPDSA-N -1 3 404.850 4.165 40 10 HICBHM COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000222777235 568526327 /nfs/dbraw/zinc/52/63/27/568526327.db2.gz VORQWEIBMRDBPR-OAHLLOKOSA-N -1 3 408.951 4.063 40 10 HICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)S1 ZINC000005850924 568825863 /nfs/dbraw/zinc/82/58/63/568825863.db2.gz CUNRJVWTHQERGK-RQZCQDPDSA-N -1 3 404.850 4.165 40 10 HICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)ccc2OCc2ccccc2F)S1 ZINC000032111782 519643018 /nfs/dbraw/zinc/64/30/18/519643018.db2.gz DIFOWFZNBBYCIT-RQZCQDPDSA-N -1 3 404.850 4.165 40 10 HICBHM Cc1[n-]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N(C)C ZINC000408530515 557298957 /nfs/dbraw/zinc/29/89/57/557298957.db2.gz IZZNQXHJDWYINM-UVTDQMKNSA-N -1 3 424.892 4.015 40 10 HICBHM Cc1ccc(NC2=N[C@@H](c3c([O-])ccc4ccccc43)n3c(=O)cc(C)nc3N2)cc1 ZINC000007499354 560751353 /nfs/dbraw/zinc/75/13/53/560751353.db2.gz BQUFPDSUZTYDDC-JOCHJYFZSA-N -1 3 411.465 4.159 40 10 HICBHM COc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1[O-] ZINC000113830423 560805010 /nfs/dbraw/zinc/80/50/10/560805010.db2.gz VZXKGJJCYMMUDW-VGOFMYFVSA-N -1 3 422.871 4.368 40 10 HICBHM COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000058884020 568700837 /nfs/dbraw/zinc/70/08/37/568700837.db2.gz LKVSWQAAKHLSPP-STZFKDTASA-N -1 3 415.445 4.431 40 10 HICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cn(Cc3cccc(Cl)c3)c3ccccc23)S1 ZINC000408529353 557294948 /nfs/dbraw/zinc/29/49/48/557294948.db2.gz HJSTUCINVLTIDN-GRSHGNNSSA-N -1 3 409.898 4.449 40 10 HICBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1cccc(Cl)c1 ZINC000409025994 560668060 /nfs/dbraw/zinc/66/80/60/560668060.db2.gz CZMYUDOEZVSWNS-ZDLGFXPLSA-N -1 3 416.886 4.034 40 10 HICBHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000102004889 560852326 /nfs/dbraw/zinc/85/23/26/560852326.db2.gz KKOPTGTXDAZBJH-ACRUOGEOSA-N -1 3 420.852 4.097 40 10 HICBHM Cc1cc(C)cc(C(=O)NC(=S)[N-]c2cccc3c2C(=O)c2ccccc2C3=O)c1 ZINC000017089869 560864789 /nfs/dbraw/zinc/86/47/89/560864789.db2.gz VKJSOIFMVPDIPJ-UHFFFAOYSA-N -1 3 414.486 4.206 40 10 HICBHM CSc1nnc2c(n1)O[C@H](c1cc(Br)ccc1[O-])Nc1ccccc1-2 ZINC000000822510 559281545 /nfs/dbraw/zinc/28/15/45/559281545.db2.gz JYOLDCIEBKGGSU-OAHLLOKOSA-N -1 3 417.288 4.232 40 10 HICBHM COc1ccccc1C1=N/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1c1ccc([O-])cc1 ZINC000408844503 560646355 /nfs/dbraw/zinc/64/63/55/560646355.db2.gz TZKXSMIEIWJOFP-XMHGGMMESA-N -1 3 415.405 4.144 40 10 HICBHM COc1ccccc1/C=C1\SC(=S)N([N-]C(=O)c2ccc(C)cc2Cl)C1=O ZINC000409345124 560712017 /nfs/dbraw/zinc/71/20/17/560712017.db2.gz KJMOLGWQYTXVHW-YBEGLDIGSA-N -1 3 418.927 4.203 40 10 HICBHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000005296717 568443192 /nfs/dbraw/zinc/44/31/92/568443192.db2.gz NVMAYDQLCQMJDL-ZRBLBEILSA-N -1 3 414.461 4.006 40 10 HICBHM COc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc(Br)c1[O-] ZINC000409030550 560668272 /nfs/dbraw/zinc/66/82/72/560668272.db2.gz DUMWWGOYTZVEQD-SDQBBNPISA-N -1 3 402.335 4.021 40 10 HICBHM [O-]c1c([C@H](c2ccccn2)N2CCN(Cc3ccccc3)CC2)ccc2cccnc21 ZINC000020192749 558344796 /nfs/dbraw/zinc/34/47/96/558344796.db2.gz YGYWNPWQAYZHAS-RUZDIDTESA-N -1 3 410.521 4.243 40 10 HICBHM O=C1/C(=C\c2ccccc2[N+](=O)[O-])N=C(c2ccccc2F)N1c1ccc([O-])cc1 ZINC000408840561 560645930 /nfs/dbraw/zinc/64/59/30/560645930.db2.gz CIDBRQSLEUWPHN-CPNJWEJPSA-N -1 3 403.369 4.274 40 10 HICBHM CCCN1C(=O)/C(=C/c2cc(Br)c([O-])c(OCC)c2)SC1=S ZINC000409329849 560710145 /nfs/dbraw/zinc/71/01/45/560710145.db2.gz HMPJMOFQCQRPFI-WQLSENKSSA-N -1 3 402.335 4.165 40 10 HICBHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)c1ccc(N2CCCCC2)cc1 ZINC000222657744 568522510 /nfs/dbraw/zinc/52/25/10/568522510.db2.gz LIQRCHGXXIJLAZ-HNNXBMFYSA-N -1 3 408.951 4.378 40 10 HICBHM CCn1c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)cc2n(CC)c1=O ZINC000408535441 557332215 /nfs/dbraw/zinc/33/22/15/557332215.db2.gz SRKJQNMZOYVZBY-AQTBWJFISA-N -1 3 423.904 4.215 40 10 HICBHM COc1ccc(S(=O)(=O)[N-]Cc2ccc(N3CCCC3)cc2)c(Cl)c1Cl ZINC000013613413 558549233 /nfs/dbraw/zinc/54/92/33/558549233.db2.gz MEXBKGBJIOKQQL-UHFFFAOYSA-N -1 3 415.342 4.081 40 10 HICBHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)c(C)c1 ZINC000100900696 558801463 /nfs/dbraw/zinc/80/14/63/558801463.db2.gz BLQLYXPJSHXHPC-VABKMULXSA-N -1 3 414.461 4.060 40 10 HICBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccccc1Cl ZINC000409024598 560667798 /nfs/dbraw/zinc/66/77/98/560667798.db2.gz FUFCGADRXICDCM-ZDLGFXPLSA-N -1 3 416.886 4.034 40 10 HICBHM CC(=Nc1ccc(Br)cc1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112286922 560777897 /nfs/dbraw/zinc/77/78/97/560777897.db2.gz KERBZFOIDFNHTO-BOPFTXTBSA-N -1 3 415.247 4.466 40 10 HICBHM O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccccc1[O-] ZINC000002454611 569409638 /nfs/dbraw/zinc/40/96/38/569409638.db2.gz FKFJDCKJRWBEIF-WJDWOHSUSA-N -1 3 418.927 4.276 40 10 HICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)ccc2OCc2cccc(F)c2)S1 ZINC000005850862 557677498 /nfs/dbraw/zinc/67/74/98/557677498.db2.gz ISZPESQDIOFTFW-RQZCQDPDSA-N -1 3 404.850 4.165 40 10 HICBHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000013787673 558873020 /nfs/dbraw/zinc/87/30/20/558873020.db2.gz NVMAYDQLCQMJDL-VABKMULXSA-N -1 3 414.461 4.006 40 10 HICBHM O=C1[C@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000102695040 559151981 /nfs/dbraw/zinc/15/19/81/559151981.db2.gz VVTBDKZUBGFWKV-HKBOAZHASA-N -1 3 420.852 4.097 40 10 HICBHM COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1 ZINC000409143215 560684169 /nfs/dbraw/zinc/68/41/69/560684169.db2.gz WACLYKHLOXHNRU-MHWRWJLKSA-N -1 3 418.927 4.203 40 10 HICBHM COC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000006348214 560741072 /nfs/dbraw/zinc/74/10/72/560741072.db2.gz RFIKCWZXAJUVKO-WJDWOHSUSA-N -1 3 420.303 4.160 40 10 HICBHM [O-]c1c([C@@H](c2ccccn2)N2CCN(Cc3ccccc3)CC2)ccc2cccnc21 ZINC000020192751 558344789 /nfs/dbraw/zinc/34/47/89/558344789.db2.gz YGYWNPWQAYZHAS-VWLOTQADSA-N -1 3 410.521 4.243 40 10 HICBHM COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(CN4C[C@@H](C)O[C@@H](C)C4)c32)cc1 ZINC000028287206 558694477 /nfs/dbraw/zinc/69/44/77/558694477.db2.gz AOIDULLWDOJGPD-GASCZTMLSA-N -1 3 424.497 4.317 40 10 HICBHM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Cn2cnnc2)cc1 ZINC000102965018 560732897 /nfs/dbraw/zinc/73/28/97/560732897.db2.gz CHLVLDXWQLKZRE-XLNRJJMWSA-N -1 3 400.486 4.215 40 10 HICBHM COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(CN4C[C@@H](C)O[C@H](C)C4)c32)cc1 ZINC000028287212 558694418 /nfs/dbraw/zinc/69/44/18/558694418.db2.gz AOIDULLWDOJGPD-HUUCEWRRSA-N -1 3 424.497 4.317 40 10 HICBHM COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260815301 568740154 /nfs/dbraw/zinc/74/01/54/568740154.db2.gz VORQWEIBMRDBPR-HNNXBMFYSA-N -1 3 408.951 4.063 40 10 HICBHM CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O ZINC000408526545 557288076 /nfs/dbraw/zinc/28/80/76/557288076.db2.gz BLGJDTSUVFPIIR-LGMDPLHJSA-N -1 3 418.501 4.142 40 10 HICBHM COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408892811 560650950 /nfs/dbraw/zinc/65/09/50/560650950.db2.gz JRQDCDNFWXJJHN-STZFKDTASA-N -1 3 415.445 4.431 40 10 HICBHM Cc1ccc(NC2=N[C@H](c3c([O-])ccc4ccccc43)n3c(=O)cc(C)nc3N2)cc1 ZINC000007499352 560751385 /nfs/dbraw/zinc/75/13/85/560751385.db2.gz BQUFPDSUZTYDDC-QFIPXVFZSA-N -1 3 411.465 4.159 40 10 HICBHM O=C([N-]N1C(=O)C(=C2c3ccccc3-c3ccccc32)SC1=S)c1ccncc1 ZINC000001452139 557267469 /nfs/dbraw/zinc/26/74/69/557267469.db2.gz SLJDBPBBZNDATE-UHFFFAOYSA-N -1 3 415.499 4.027 40 10 HICBHM COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(CN4C[C@H](C)O[C@@H](C)C4)c32)cc1 ZINC000028287209 558694410 /nfs/dbraw/zinc/69/44/10/558694410.db2.gz AOIDULLWDOJGPD-GJZGRUSLSA-N -1 3 424.497 4.317 40 10 HICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccccc3F)c(Cl)c2)S1 ZINC000005850953 568825851 /nfs/dbraw/zinc/82/58/51/568825851.db2.gz NRCPMKYGISWZGM-RQZCQDPDSA-N -1 3 404.850 4.165 40 10 HICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(C)cc2)S1 ZINC000032109965 519643014 /nfs/dbraw/zinc/64/30/14/519643014.db2.gz GSMSOARELQYOMY-VCHYOVAHSA-N -1 3 400.887 4.334 40 10 HICBHM O=C1/C(=C\c2cc(Br)c([O-])cc2O)SC(=S)N1c1ccccc1 ZINC000408718075 557760675 /nfs/dbraw/zinc/76/06/75/557760675.db2.gz HJZXBMXOHQJTSM-VGOFMYFVSA-N -1 3 408.298 4.266 40 10 HICBHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000100897163 558800973 /nfs/dbraw/zinc/80/09/73/558800973.db2.gz NVMAYDQLCQMJDL-VJBWXMMDSA-N -1 3 414.461 4.006 40 10 HICBHM CSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1[O-])Nc1ccccc1-2 ZINC000000822511 559281523 /nfs/dbraw/zinc/28/15/23/559281523.db2.gz JYOLDCIEBKGGSU-HNNXBMFYSA-N -1 3 417.288 4.232 40 10 HICBHM COc1cc(Br)cc(C=C2SC(Nc3ccccc3)=NC2=O)c1[O-] ZINC000033326256 568697006 /nfs/dbraw/zinc/69/70/06/568697006.db2.gz NNAVDYXPZKWOLI-ZSOIEALJSA-N -1 3 405.273 4.246 40 10 HICBHM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)Nc2ccccc2[O-])C1=O ZINC000005370983 557647611 /nfs/dbraw/zinc/64/76/11/557647611.db2.gz NTWSIRBGSAWVKE-UJUKKVGJSA-N -1 3 410.520 4.178 40 10 HICBHM