smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000032109963 556530355 /nfs/dbraw/zinc/53/03/55/556530355.db2.gz XWMZUBFJXUDDHJ-RQZCQDPDSA-N -1 3 434.876 4.173 40 10 IICBHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)c1 ZINC000101004931 556634718 /nfs/dbraw/zinc/63/47/18/556634718.db2.gz VVTKWUUSERNDRC-SGNDLWITSA-N -1 3 427.504 4.112 40 10 IICBHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000101178357 556651531 /nfs/dbraw/zinc/65/15/31/556651531.db2.gz PWGSGXKGZUSYKQ-VXNXHJTFSA-N -1 3 444.487 4.232 40 10 IICBHM COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc(OC)c1 ZINC000409147609 556973398 /nfs/dbraw/zinc/97/33/98/556973398.db2.gz XYSVDAFOBXQBMO-RQZCQDPDSA-N -1 3 448.953 4.212 40 10 IICBHM COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014406755 557443903 /nfs/dbraw/zinc/44/39/03/557443903.db2.gz HEKDLDOUTUHFPK-YVLHZVERSA-N -1 3 444.281 4.041 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccccc2OCc2ccc(Br)cc2)S1 ZINC000032109976 556530417 /nfs/dbraw/zinc/53/04/17/556530417.db2.gz VGIKCDFOOPOLOR-LICLKQGHSA-N -1 3 431.311 4.135 40 10 IICBHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000100799215 556591224 /nfs/dbraw/zinc/59/12/24/556591224.db2.gz SUZLDVKKXHHIIA-VXNXHJTFSA-N -1 3 427.504 4.112 40 10 IICBHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000009232878 569294667 /nfs/dbraw/zinc/29/46/67/569294667.db2.gz PWGSGXKGZUSYKQ-SMIHKQSGSA-N -1 3 444.487 4.232 40 10 IICBHM COc1ccc(N2CCN(c3ccc(OC)cc3)C2c2c([O-])cc(OC)cc2OC)cc1 ZINC000001717326 555710627 /nfs/dbraw/zinc/71/06/27/555710627.db2.gz JZYWVRWQEGYUEI-UHFFFAOYSA-N -1 3 436.508 4.452 40 10 IICBHM O=C(NC(=S)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc2c(c1)OCO2 ZINC000032127622 556536593 /nfs/dbraw/zinc/53/65/93/556536593.db2.gz ZOIMDTZGCXDSHL-UHFFFAOYSA-N -1 3 438.892 4.427 40 10 IICBHM CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(I)c1[O-] ZINC000408903303 556885804 /nfs/dbraw/zinc/88/58/04/556885804.db2.gz XCEHODDUZIOEOT-OQLLNIDSSA-N -1 3 448.260 4.202 40 10 IICBHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)c(C)c1 ZINC000097951967 557178273 /nfs/dbraw/zinc/17/82/73/557178273.db2.gz OXOJCPIGDKKQKH-SDHSZQHLSA-N -1 3 441.531 4.421 40 10 IICBHM COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Br)cc1 ZINC000112295660 557239684 /nfs/dbraw/zinc/23/96/84/557239684.db2.gz UACWUOAPMMRWLY-UNOMPAQXSA-N -1 3 446.276 4.240 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)c(Br)c2)S1 ZINC000001149164 555655573 /nfs/dbraw/zinc/65/55/73/555655573.db2.gz FQOQXFLHXROERE-VCHYOVAHSA-N -1 3 445.338 4.443 40 10 IICBHM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000095630006 557159592 /nfs/dbraw/zinc/15/95/92/557159592.db2.gz PHMDQFHXSRWGJF-VJBWXMMDSA-N -1 3 447.922 4.457 40 10 IICBHM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Br)cc1 ZINC000112290083 557238990 /nfs/dbraw/zinc/23/89/90/557238990.db2.gz LVZGSMCNNCIVOL-UYRXBGFRSA-N -1 3 428.286 4.101 40 10 IICBHM CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014406576 557443591 /nfs/dbraw/zinc/44/35/91/557443591.db2.gz KWHLVLRHTFJWFM-ATVHPVEESA-N -1 3 428.282 4.422 40 10 IICBHM CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1[O-] ZINC000261365536 569315924 /nfs/dbraw/zinc/31/59/24/569315924.db2.gz SZKKYTRLDWWYJV-JOCHJYFZSA-O -1 3 437.545 4.038 40 10 IICBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000137901321 556699078 /nfs/dbraw/zinc/69/90/78/556699078.db2.gz PHMDQFHXSRWGJF-RJGXRXQPSA-N -1 3 447.922 4.457 40 10 IICBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(Cn2cnnc2)cc1 ZINC000102965015 557135869 /nfs/dbraw/zinc/13/58/69/557135869.db2.gz VFAVIQRDUZUHKC-QJOMJCCJSA-N -1 3 430.512 4.224 40 10 IICBHM O=C1/C(=C\c2cc(I)ccc2[O-])SC(=S)N1c1ccccc1 ZINC000038198209 557207706 /nfs/dbraw/zinc/20/77/06/557207706.db2.gz TWWGILMUEHFREU-NTEUORMPSA-N -1 3 439.299 4.403 40 10 IICBHM COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000409056297 556934245 /nfs/dbraw/zinc/93/42/45/556934245.db2.gz CIVSOZAHYBNZNK-ZHZULCJRSA-N -1 3 445.471 4.440 40 10 IICBHM COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)c(OC)c1 ZINC000409141105 556972403 /nfs/dbraw/zinc/97/24/03/556972403.db2.gz LZECIHFBXOJSAX-RQZCQDPDSA-N -1 3 448.953 4.212 40 10 IICBHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCSc1ccc(C)cc1 ZINC000019634151 557502574 /nfs/dbraw/zinc/50/25/74/557502574.db2.gz KZWXITXKHXTOIQ-JWGURIENSA-N -1 3 441.528 4.056 40 10 IICBHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000009461682 569296497 /nfs/dbraw/zinc/29/64/97/569296497.db2.gz KRWAHTYTUHKDKY-GVAUOCQISA-N -1 3 441.531 4.366 40 10 IICBHM Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000408536769 555765905 /nfs/dbraw/zinc/76/59/05/555765905.db2.gz XYMRLQGIONLEOH-ZROIWOOFSA-N -1 3 440.301 4.366 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)S1 ZINC000032111763 556530682 /nfs/dbraw/zinc/53/06/82/556530682.db2.gz JCVBCEDIEHEPCW-LICLKQGHSA-N -1 3 431.311 4.135 40 10 IICBHM COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414529 557445637 /nfs/dbraw/zinc/44/56/37/557445637.db2.gz NWYMNGNPTGIVGI-BOPFTXTBSA-N -1 3 428.282 4.340 40 10 IICBHM COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414548 557445643 /nfs/dbraw/zinc/44/56/43/557445643.db2.gz JCNCTUNVERKHKL-BOPFTXTBSA-N -1 3 444.281 4.041 40 10 IICBHM COC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000038186113 569260159 /nfs/dbraw/zinc/26/01/59/569260159.db2.gz KMYCFWMANNNZFQ-MOSHPQCFSA-N -1 3 430.416 4.331 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)S1 ZINC000032109982 556530312 /nfs/dbraw/zinc/53/03/12/556530312.db2.gz KODFSBJCSWBVOF-RQZCQDPDSA-N -1 3 449.301 4.274 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Br)ccc2OCc2cccc(F)c2)S1 ZINC000032111821 556530602 /nfs/dbraw/zinc/53/06/02/556530602.db2.gz RBSQBOICCBDZBV-RQZCQDPDSA-N -1 3 449.301 4.274 40 10 IICBHM COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408527404 555717579 /nfs/dbraw/zinc/71/75/79/555717579.db2.gz AKSUPQJHCKLZKJ-STZFKDTASA-N -1 3 443.455 4.209 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc2)S1 ZINC000408755980 556238862 /nfs/dbraw/zinc/23/88/62/556238862.db2.gz XBPVCHOOCHDAKC-PXNMLYILSA-N -1 3 435.288 4.319 40 10 IICBHM Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000100799190 556591088 /nfs/dbraw/zinc/59/10/88/556591088.db2.gz MTHKDCZYNZGXGA-SGNDLWITSA-N -1 3 427.504 4.112 40 10 IICBHM Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000100799196 556591112 /nfs/dbraw/zinc/59/11/12/556591112.db2.gz MTHKDCZYNZGXGA-SMIHKQSGSA-N -1 3 427.504 4.112 40 10 IICBHM CC(=O)Oc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1 ZINC000409147347 556973138 /nfs/dbraw/zinc/97/31/38/556973138.db2.gz YSOODUYQURFPEI-LICLKQGHSA-N -1 3 446.937 4.120 40 10 IICBHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)c(C)c1 ZINC000097951966 557178301 /nfs/dbraw/zinc/17/83/01/557178301.db2.gz OXOJCPIGDKKQKH-SDHOMARFSA-N -1 3 441.531 4.421 40 10 IICBHM O=C1/C(=C\c2ccc([O-])c(I)c2)SC(=S)N1c1ccccc1 ZINC000009233843 556262353 /nfs/dbraw/zinc/26/23/53/556262353.db2.gz QLZWVIGFWKRXGD-NTEUORMPSA-N -1 3 439.299 4.403 40 10 IICBHM COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cc(Cl)ccc2[O-])C1=O ZINC000008819309 556218981 /nfs/dbraw/zinc/21/89/81/556218981.db2.gz SEVQZYYDXFZXCH-YVLHZVERSA-N -1 3 448.953 4.284 40 10 IICBHM COc1cc(/C=C2\SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)cc(OC)c1[O-] ZINC000009188925 556252036 /nfs/dbraw/zinc/25/20/36/556252036.db2.gz LOHNZPGBIXSVJT-QNGOZBTKSA-N -1 3 438.549 4.334 40 10 IICBHM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1C ZINC000112291633 557238968 /nfs/dbraw/zinc/23/89/68/557238968.db2.gz TZUBCBLGSXEMAR-MOSHPQCFSA-N -1 3 442.859 4.208 40 10 IICBHM CC(=Nc1ccc(Cn2cncn2)cc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000013168774 556498365 /nfs/dbraw/zinc/49/83/65/556498365.db2.gz AOMFBBIJIAHHLM-XSFVSMFZSA-N -1 3 429.509 4.045 40 10 IICBHM COc1cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc(Br)c1[O-] ZINC000409194267 556993142 /nfs/dbraw/zinc/99/31/42/556993142.db2.gz JCCWRYKDQRFHNK-RIYZIHGNSA-N -1 3 439.356 4.119 40 10 IICBHM COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414336 557445332 /nfs/dbraw/zinc/44/53/32/557445332.db2.gz TXBUDJUGKXPGHT-AQTBWJFISA-N -1 3 442.309 4.070 40 10 IICBHM Cc1c(Cl)cccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000100898157 556599918 /nfs/dbraw/zinc/59/99/18/556599918.db2.gz OBCHLMTVSZBEEC-FSSWDIPSSA-N -1 3 434.879 4.405 40 10 IICBHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000018059951 556682476 /nfs/dbraw/zinc/68/24/76/556682476.db2.gz PWGSGXKGZUSYKQ-HJOGWXRNSA-N -1 3 444.487 4.232 40 10 IICBHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000013750126 556725569 /nfs/dbraw/zinc/72/55/69/556725569.db2.gz KRWAHTYTUHKDKY-SDHOMARFSA-N -1 3 441.531 4.366 40 10 IICBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000408974001 556904937 /nfs/dbraw/zinc/90/49/37/556904937.db2.gz UDMPQVZQEHURJJ-ODLFYWEKSA-N -1 3 430.913 4.424 40 10 IICBHM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccncc1 ZINC000409242705 557032610 /nfs/dbraw/zinc/03/26/10/557032610.db2.gz XTLZLELGAUYDFH-LDADJPATSA-N -1 3 434.883 4.117 40 10 IICBHM Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000009462005 569296527 /nfs/dbraw/zinc/29/65/27/569296527.db2.gz OBCHLMTVSZBEEC-BDTNDASRSA-N -1 3 434.879 4.405 40 10 IICBHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)c(C)c1 ZINC000013660822 556708402 /nfs/dbraw/zinc/70/84/02/556708402.db2.gz OXOJCPIGDKKQKH-DSITVLBTSA-N -1 3 441.531 4.421 40 10 IICBHM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccc(Cl)c1C ZINC000017095639 557486518 /nfs/dbraw/zinc/48/65/18/557486518.db2.gz SUNBNBFQSLBGPA-STZFKDTASA-N -1 3 427.888 4.309 40 10 IICBHM Cc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)c1 ZINC000018084155 556683404 /nfs/dbraw/zinc/68/34/04/556683404.db2.gz VVTKWUUSERNDRC-HJOGWXRNSA-N -1 3 427.504 4.112 40 10 IICBHM COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408894297 556880380 /nfs/dbraw/zinc/88/03/80/556880380.db2.gz PQRCUDDLDQUGLE-HMAPJEAMSA-N -1 3 429.472 4.427 40 10 IICBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccccc3[N+](=O)[O-])SC2=S)c(Cl)c1 ZINC000409149984 556974822 /nfs/dbraw/zinc/97/48/22/556974822.db2.gz XBTWFUNHBKKVJV-OQLLNIDSSA-N -1 3 433.898 4.103 40 10 IICBHM COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1OC ZINC000409145935 556976940 /nfs/dbraw/zinc/97/69/40/556976940.db2.gz QQQQQCSIWIZCFL-LICLKQGHSA-N -1 3 448.953 4.212 40 10 IICBHM Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1C)[C@H]2c1ccc(N(C)C)cc1 ZINC000169690230 557461088 /nfs/dbraw/zinc/46/10/88/557461088.db2.gz HZKSZEJINJBVJV-DSITVLBTSA-N -1 3 441.531 4.421 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccccc3F)c(Br)c2)S1 ZINC000032111741 556530668 /nfs/dbraw/zinc/53/06/68/556530668.db2.gz GXGFYEVWPUYUHD-RQZCQDPDSA-N -1 3 449.301 4.274 40 10 IICBHM Cc1c(Cl)cccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000100898159 556599856 /nfs/dbraw/zinc/59/98/56/556599856.db2.gz OBCHLMTVSZBEEC-VSKRKVRLSA-N -1 3 434.879 4.405 40 10 IICBHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000101025067 556644061 /nfs/dbraw/zinc/64/40/61/556644061.db2.gz KRWAHTYTUHKDKY-DSITVLBTSA-N -1 3 441.531 4.366 40 10 IICBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccccc1Cl ZINC000002812444 569423049 /nfs/dbraw/zinc/42/30/49/569423049.db2.gz IUCMXVFUULMCKB-YBFXNURJSA-N -1 3 430.913 4.424 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)S1 ZINC000032111817 556530641 /nfs/dbraw/zinc/53/06/41/556530641.db2.gz HRSQYDQPWORHHB-RQZCQDPDSA-N -1 3 449.301 4.274 40 10 IICBHM COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408891725 556881216 /nfs/dbraw/zinc/88/12/16/556881216.db2.gz CDJWCAOEIXKXPG-KQWNVCNZSA-N -1 3 443.499 4.469 40 10 IICBHM COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414296 557445336 /nfs/dbraw/zinc/44/53/36/557445336.db2.gz OTUFYCHERKLQDW-WQRHYEAKSA-N -1 3 442.309 4.336 40 10 IICBHM COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408588376 555938894 /nfs/dbraw/zinc/93/88/94/555938894.db2.gz VUCWPQHZPBDMDN-YBEGLDIGSA-N -1 3 432.245 4.171 40 10 IICBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3cccc([N+](=O)[O-])c3)SC2=S)c(Cl)c1 ZINC000409146042 556976992 /nfs/dbraw/zinc/97/69/92/556976992.db2.gz PZBRPMFNEDGNIT-OQLLNIDSSA-N -1 3 433.898 4.103 40 10 IICBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NC1CCCCCC1 ZINC000017095013 557485278 /nfs/dbraw/zinc/48/52/78/557485278.db2.gz TUHINCUQQKDYHR-ZHZULCJRSA-N -1 3 426.542 4.148 40 10 IICBHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCCC1 ZINC000408527573 555718179 /nfs/dbraw/zinc/71/81/79/555718179.db2.gz GAGMETGOLKATHR-LGMDPLHJSA-N -1 3 434.475 4.116 40 10 IICBHM CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000408535627 555764458 /nfs/dbraw/zinc/76/44/58/555764458.db2.gz ZEBQIWYRGIAVQU-VBKFSLOCSA-N -1 3 438.919 4.487 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)S1 ZINC000032111829 556530586 /nfs/dbraw/zinc/53/05/86/556530586.db2.gz OGKWCMGPFHUFQF-RQZCQDPDSA-N -1 3 449.301 4.274 40 10 IICBHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)NCCSc1ccc(Cl)cc1 ZINC000019639539 557503701 /nfs/dbraw/zinc/50/37/01/557503701.db2.gz DSLTWGYRSDURBK-QNGOZBTKSA-N -1 3 443.956 4.262 40 10 IICBHM CCN(CC)c1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2C)cc1 ZINC000107554514 569260539 /nfs/dbraw/zinc/26/05/39/569260539.db2.gz VUJMNCIGWCQWQT-ULJHMMPZSA-N -1 3 428.536 4.402 40 10 IICBHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)c(C)c1 ZINC000018046105 569284299 /nfs/dbraw/zinc/28/42/99/569284299.db2.gz OXOJCPIGDKKQKH-GVAUOCQISA-N -1 3 441.531 4.421 40 10 IICBHM Cc1ccc(C2=NN3C(=NC(=O)/C(=C/c4cc(Br)ccc4[O-])C3=N)S2)cc1 ZINC000027839430 569302626 /nfs/dbraw/zinc/30/26/26/569302626.db2.gz HNYUUPHVMMZQHE-ICZFKYGZSA-N -1 3 441.310 4.131 40 10 IICBHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1 ZINC000408528015 555724665 /nfs/dbraw/zinc/72/46/65/555724665.db2.gz DVAFPYFQEZRGRD-AQTBWJFISA-N -1 3 430.512 4.204 40 10 IICBHM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1 ZINC000408536756 555765922 /nfs/dbraw/zinc/76/59/22/555765922.db2.gz XTRXQRYPQNHADV-LGMDPLHJSA-N -1 3 430.512 4.204 40 10 IICBHM O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000008820355 556220430 /nfs/dbraw/zinc/22/04/30/556220430.db2.gz SDNOHAYMSDEKLI-GUSDSWBTSA-N -1 3 430.938 4.442 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)S1 ZINC000032109992 556530433 /nfs/dbraw/zinc/53/04/33/556530433.db2.gz AZOZGAYIOPMQAQ-LICLKQGHSA-N -1 3 431.311 4.135 40 10 IICBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000032111772 556530615 /nfs/dbraw/zinc/53/06/15/556530615.db2.gz VLZOSASOKZOFAT-RQZCQDPDSA-N -1 3 434.876 4.173 40 10 IICBHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000100799210 556591188 /nfs/dbraw/zinc/59/11/88/556591188.db2.gz SUZLDVKKXHHIIA-SGNDLWITSA-N -1 3 427.504 4.112 40 10 IICBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018155177 556685254 /nfs/dbraw/zinc/68/52/54/556685254.db2.gz PHMDQFHXSRWGJF-VABKMULXSA-N -1 3 447.922 4.457 40 10 IICBHM CCOc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)ccc1O ZINC000409146026 556976962 /nfs/dbraw/zinc/97/69/62/556976962.db2.gz PSRNKZSIMYHJNC-LICLKQGHSA-N -1 3 448.953 4.299 40 10 IICBHM CC(=Nc1ccc(Cn2cnnc2)cc1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000017098864 557482037 /nfs/dbraw/zinc/48/20/37/557482037.db2.gz PETRHZXMFGWGAU-CLCOLTQESA-N -1 3 434.503 4.463 40 10 IICBHM CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1[O-] ZINC000261365537 568733832 /nfs/dbraw/zinc/73/38/32/568733832.db2.gz SZKKYTRLDWWYJV-QFIPXVFZSA-O -1 3 437.545 4.038 40 10 IICBHM Cc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)c1 ZINC000018068271 569284670 /nfs/dbraw/zinc/28/46/70/569284670.db2.gz VVTKWUUSERNDRC-VXNXHJTFSA-N -1 3 427.504 4.112 40 10 IICBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000032111773 556530577 /nfs/dbraw/zinc/53/05/77/556530577.db2.gz JNZLFENXLMGLTP-VCHYOVAHSA-N -1 3 430.913 4.342 40 10 IICBHM CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2C)c1=O ZINC000408529017 555722649 /nfs/dbraw/zinc/72/26/49/555722649.db2.gz GTJXKEVLUUKUHM-LGMDPLHJSA-N -1 3 432.528 4.450 40 10 IICBHM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N(C)C ZINC000408534854 555755243 /nfs/dbraw/zinc/75/52/43/555755243.db2.gz RMLCURIVEFCSLB-LGMDPLHJSA-N -1 3 426.480 4.206 40 10 IICBHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000018068269 569284702 /nfs/dbraw/zinc/28/47/02/569284702.db2.gz SUZLDVKKXHHIIA-HJOGWXRNSA-N -1 3 427.504 4.112 40 10 IICBHM CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1 ZINC000008819101 556218762 /nfs/dbraw/zinc/21/87/62/556218762.db2.gz KKVIRHCQVFNIBF-MFOYZWKCSA-N -1 3 448.953 4.284 40 10 IICBHM COc1ccc(S(=O)(=O)[N-]Cc2ccc(N3CCCCC3)cc2)c(Cl)c1Cl ZINC000013648798 132352338 /nfs/dbraw/zinc/35/23/38/132352338.db2.gz BBEUDMHAJHMDEK-UHFFFAOYSA-N -1 3 429.369 4.471 40 10 IICBHM Cn1c(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc2ccccc21 ZINC000008821932 556223851 /nfs/dbraw/zinc/22/38/51/556223851.db2.gz IIUZFFBGUBSEOY-GZTJUZNOSA-N -1 3 427.938 4.378 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2)S1 ZINC000032111751 556530579 /nfs/dbraw/zinc/53/05/79/556530579.db2.gz OCARPJBRKXSVJT-LICLKQGHSA-N -1 3 431.311 4.135 40 10 IICBHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000101025073 556644068 /nfs/dbraw/zinc/64/40/68/556644068.db2.gz KRWAHTYTUHKDKY-SDHSZQHLSA-N -1 3 441.531 4.366 40 10 IICBHM COc1ccc(OC)c(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)c1 ZINC000409143397 556975484 /nfs/dbraw/zinc/97/54/84/556975484.db2.gz DZBUSHQLCBCIGN-LICLKQGHSA-N -1 3 448.953 4.212 40 10 IICBHM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1C ZINC000112290003 557238940 /nfs/dbraw/zinc/23/89/40/557238940.db2.gz FYPKFPIDTZHGIL-STZFKDTASA-N -1 3 427.888 4.309 40 10 IICBHM COC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408589240 555944837 /nfs/dbraw/zinc/94/48/37/555944837.db2.gz ZJEKDVIBNGDQCH-UVTDQMKNSA-N -1 3 432.245 4.171 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)S1 ZINC000408760899 556687808 /nfs/dbraw/zinc/68/78/08/556687808.db2.gz AUCJWYXZOGSUSJ-PXNMLYILSA-N -1 3 435.288 4.319 40 10 IICBHM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000169682726 557210217 /nfs/dbraw/zinc/21/02/17/557210217.db2.gz PHMDQFHXSRWGJF-XPWALMASSA-N -1 3 447.922 4.457 40 10 IICBHM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1cccc(Cl)c1C ZINC000019637163 557503204 /nfs/dbraw/zinc/50/32/04/557503204.db2.gz OUDZWNUKLSMRSV-MOSHPQCFSA-N -1 3 442.859 4.208 40 10 IICBHM CC(=C/c1ccccc1)/C=C1\SC(=S)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000001452153 568818885 /nfs/dbraw/zinc/81/88/85/568818885.db2.gz IHPZFENKKAZOAP-RQGFIEOQSA-N -1 3 425.491 4.087 40 10 IICBHM O=C1/C(=C/c2cc(Br)ccc2[O-])SC(=S)N1c1ccccc1[N+](=O)[O-] ZINC000020495241 526938630 /nfs/dbraw/zinc/93/86/30/526938630.db2.gz AYIURXKZWSHCEQ-ZSOIEALJSA-N -1 3 437.296 4.469 40 10 IICBHM Cc1[n-]n(-c2ccc(Br)c(C)c2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000408532877 555745264 /nfs/dbraw/zinc/74/52/64/555745264.db2.gz RKLQDRCWZCSVFV-ZROIWOOFSA-N -1 3 426.274 4.058 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cccc(OCc3ccc(Br)cc3)c2)S1 ZINC000032111819 556530634 /nfs/dbraw/zinc/53/06/34/556530634.db2.gz RBHCQSARUOZTAA-LICLKQGHSA-N -1 3 431.311 4.135 40 10 IICBHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)c1 ZINC000101004937 556634656 /nfs/dbraw/zinc/63/46/56/556634656.db2.gz VVTKWUUSERNDRC-SMIHKQSGSA-N -1 3 427.504 4.112 40 10 IICBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(Cn2cnnc2)cc1 ZINC000112296480 557240138 /nfs/dbraw/zinc/24/01/38/557240138.db2.gz WWVYESAKTYFLEW-JWGURIENSA-N -1 3 445.483 4.123 40 10 IICBHM COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408586746 555939570 /nfs/dbraw/zinc/93/95/70/555939570.db2.gz PDIYXUDIMUMDEV-BOPFTXTBSA-N -1 3 428.282 4.340 40 10 IICBHM O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000008765633 556212320 /nfs/dbraw/zinc/21/23/20/556212320.db2.gz AMUGRDZZYHYACP-SXGWCWSVSA-N -1 3 436.917 4.415 40 10 IICBHM O=C([N-]N1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1ccccc1Br ZINC000012032496 556389250 /nfs/dbraw/zinc/38/92/50/556389250.db2.gz XZFWNQDHYHKFMF-NTEUORMPSA-N -1 3 437.315 4.134 40 10 IICBHM CC(=C\c1ccccc1)/C=C1/SC(=S)N([N-]C(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000032701806 556497060 /nfs/dbraw/zinc/49/70/60/556497060.db2.gz BBFSIEPNQMJCNX-YAXRHUFXSA-N -1 3 425.491 4.087 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(Br)c2)S1 ZINC000032111755 556530575 /nfs/dbraw/zinc/53/05/75/556530575.db2.gz YQZTUCIHFJDMJJ-RQZCQDPDSA-N -1 3 449.301 4.274 40 10 IICBHM CC(=O)Nc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1 ZINC000409141545 556972643 /nfs/dbraw/zinc/97/26/43/556972643.db2.gz ACTPNDQCMCGYFS-YVLHZVERSA-N -1 3 445.953 4.153 40 10 IICBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)c(Cl)c1 ZINC000409144600 556976227 /nfs/dbraw/zinc/97/62/27/556976227.db2.gz KYYHRRMULPHMQG-OQLLNIDSSA-N -1 3 433.898 4.103 40 10 IICBHM C[C@@]1(O)CCN(Cc2ccccc2[O-])[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000604383084 557237452 /nfs/dbraw/zinc/23/74/52/557237452.db2.gz GYIONMZTLLZEIS-WPFOTENUSA-N -1 3 440.540 4.089 40 10 biogenic,in-vitro IICBHM Cc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000018090049 569284742 /nfs/dbraw/zinc/28/47/42/569284742.db2.gz MTHKDCZYNZGXGA-VXNXHJTFSA-N -1 3 427.504 4.112 40 10 IICBHM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCCC1 ZINC000408533938 555749084 /nfs/dbraw/zinc/74/90/84/555749084.db2.gz PPHKYRZZGLMRHF-JXAWBTAJSA-N -1 3 430.512 4.286 40 10 IICBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccc(N(C)C)cc3)SC2=S)c(Cl)c1 ZINC000409147456 556973419 /nfs/dbraw/zinc/97/34/19/556973419.db2.gz XXSWNAJQTMAKRE-GZTJUZNOSA-N -1 3 431.970 4.261 40 10 IICBHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1 ZINC000408529214 555723000 /nfs/dbraw/zinc/72/30/00/555723000.db2.gz HGEORWMUOJFCSK-VBKFSLOCSA-N -1 3 436.903 4.241 40 10 IICBHM O=C1C(=Cc2ccc(-c3nnn[n-]3)cc2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000040556535 556644730 /nfs/dbraw/zinc/64/47/30/556644730.db2.gz FECPNMXFSNRDOH-ZSOIEALJSA-N -1 3 433.440 4.291 40 10 IICBHM O=C1C(=Cc2ccc(-c3nn[n-]n3)cc2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000040556535 556644734 /nfs/dbraw/zinc/64/47/34/556644734.db2.gz FECPNMXFSNRDOH-ZSOIEALJSA-N -1 3 433.440 4.291 40 10 IICBHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000101178355 556651553 /nfs/dbraw/zinc/65/15/53/556651553.db2.gz PWGSGXKGZUSYKQ-SGNDLWITSA-N -1 3 444.487 4.232 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc32)S1 ZINC000409027015 556926453 /nfs/dbraw/zinc/92/64/53/556926453.db2.gz PYHFVZFXLLTGRP-MTJSOVHGSA-N -1 3 447.472 4.433 40 10 IICBHM N=C1/C(=C\c2cc(Br)ccc2[O-])C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000027842470 569302766 /nfs/dbraw/zinc/30/27/66/569302766.db2.gz KEHVWXYTNWVLLX-FZKGXIISSA-N -1 3 433.331 4.354 40 10 IICBHM CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000408535895 555756854 /nfs/dbraw/zinc/75/68/54/555756854.db2.gz UNCMALLADZVQTN-VBKFSLOCSA-N -1 3 438.919 4.487 40 10 IICBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OCc1cccc(Cl)c1 ZINC000032109981 556530323 /nfs/dbraw/zinc/53/03/23/556530323.db2.gz YFYGUQPHEGPDPG-YBFXNURJSA-N -1 3 430.913 4.424 40 10 IICBHM Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000013750458 556725951 /nfs/dbraw/zinc/72/59/51/556725951.db2.gz OBCHLMTVSZBEEC-FKBYEOEOSA-N -1 3 434.879 4.405 40 10 IICBHM COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414274 557445374 /nfs/dbraw/zinc/44/53/74/557445374.db2.gz RBHRTCNRDYGJDM-BOPFTXTBSA-N -1 3 428.282 4.028 40 10 IICBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCCC1 ZINC000408534897 555755502 /nfs/dbraw/zinc/75/55/02/555755502.db2.gz RPXYQWYFPFPWND-JXAWBTAJSA-N -1 3 430.512 4.286 40 10 IICBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000032110009 556530412 /nfs/dbraw/zinc/53/04/12/556530412.db2.gz QQYOVEDPKONJCI-WOJGMQOQSA-N -1 3 430.913 4.424 40 10 IICBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1F ZINC000032111785 556530583 /nfs/dbraw/zinc/53/05/83/556530583.db2.gz QBKVGEIORPJMJK-RQZCQDPDSA-N -1 3 434.876 4.173 40 10 IICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(C)cc2)S1 ZINC000032111787 556530630 /nfs/dbraw/zinc/53/06/30/556530630.db2.gz SSHYLKKCVYEJFF-VCHYOVAHSA-N -1 3 445.338 4.443 40 10 IICBHM CC(=Nc1ccc(Cn2cnnc2)cc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000101152995 557120790 /nfs/dbraw/zinc/12/07/90/557120790.db2.gz NVDIYYXRILVHQP-ZHZULCJRSA-N -1 3 429.509 4.045 40 10 IICBHM COc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1CN1CCCCC1 ZINC000100469102 568905058 /nfs/dbraw/zinc/90/50/58/568905058.db2.gz BYXMGZWNQSQQSC-PXLXIMEGSA-N -1 3 433.508 4.185 40 10 IICBHM Cc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000011907950 569303236 /nfs/dbraw/zinc/30/32/36/569303236.db2.gz MTHKDCZYNZGXGA-HJOGWXRNSA-N -1 3 427.504 4.112 40 10 IICBHM