smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)C(=O)O[C@H]1C(=O)c2c([O-])cc(OC)cc2O[C@@H]1c1ccccc1 ZINC000049089464 205168668 /nfs/dbraw/zinc/16/86/68/205168668.db2.gz JAOSOUFNEUGWHA-KNMUDHKVSA-N -1 3 370.401 3.675 1 0 FHAFHM COc1ccccc1C([O-])=C1C(=O)N[C@@]2(C)C[C@@H]1c1cc(Cl)ccc1O2 ZINC000004598677 204149642 /nfs/dbraw/zinc/14/96/42/204149642.db2.gz VEUYTYUFIYBKAF-WIBUTAKZSA-N -1 3 371.820 3.560 1 0 FHAFHM CCn1c2ccncc2c2cc([N-]S(=O)(=O)c3cccc(N)c3)ccc21 ZINC000064559322 205300935 /nfs/dbraw/zinc/30/09/35/205300935.db2.gz CJMJMGZJEWPLRJ-UHFFFAOYSA-N -1 3 366.446 3.592 1 0 FHAFHM COc1c2cc(-c3ccc([O-])cc3O)c(=O)oc2cc2c1CCC(C)(C)O2 ZINC000002563650 291076942 /nfs/dbraw/zinc/07/69/42/291076942.db2.gz PHHAXWBLJNBVNS-UHFFFAOYSA-N -1 3 368.385 3.983 1 0 endogenous,in-man FHAFHM COc1c2cc(-c3ccc(O)cc3[O-])c(=O)oc2cc2c1CCC(C)(C)O2 ZINC000002563650 291076944 /nfs/dbraw/zinc/07/69/44/291076944.db2.gz PHHAXWBLJNBVNS-UHFFFAOYSA-N -1 3 368.385 3.983 1 0 endogenous,in-man FHAFHM CCOC(=O)C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2[O-])cs1 ZINC000040503749 205071500 /nfs/dbraw/zinc/07/15/00/205071500.db2.gz XKUSRVUDDPEPKR-UHFFFAOYSA-N -1 3 368.414 3.684 1 0 FHAFHM O=C(c1cc(-n2ccc3ncccc32)c([O-])cc1O)N1Cc2ccccc2C1 ZINC000169343527 206254096 /nfs/dbraw/zinc/25/40/96/206254096.db2.gz FYCJRTZCIKPOFP-UHFFFAOYSA-N -1 3 371.396 3.593 1 0 FHAFHM O=S1(=O)NC(=C([O-])c2ccc(Cl)c(Cl)c2)Sc2ccccc21 ZINC000040872397 205082681 /nfs/dbraw/zinc/08/26/81/205082681.db2.gz OVOQEXNDAKQWQS-CQSZACIVSA-N -1 3 374.270 3.586 1 0 FHAFHM C[C@H](Nc1nsnc1[N-]c1cccc(C(=O)N(C)C)c1O)C(C)(C)C ZINC000040873803 205084362 /nfs/dbraw/zinc/08/43/62/205084362.db2.gz YADKUHZCQOQZFM-JTQLQIEISA-N -1 3 363.487 3.536 1 0 FHAFHM C[C@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1[O-])C(C)(C)C ZINC000040873803 205084365 /nfs/dbraw/zinc/08/43/65/205084365.db2.gz YADKUHZCQOQZFM-JTQLQIEISA-N -1 3 363.487 3.536 1 0 FHAFHM CC(=O)c1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)[N-]C3=O)c1 ZINC000036161239 205006624 /nfs/dbraw/zinc/00/66/24/205006624.db2.gz WUKKQKVUTCVNJH-UHFFFAOYSA-N -1 3 370.364 3.780 1 0 FHAFHM NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2[O-])c1 ZINC000101048695 581101545 /nfs/dbraw/zinc/10/15/45/581101545.db2.gz LMPLONXZQILWNS-UHFFFAOYSA-N -1 3 358.401 3.722 1 0 FHAFHM O=C([N-]c1sccc1S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F ZINC000001653568 204015936 /nfs/dbraw/zinc/01/59/36/204015936.db2.gz XITSXNJXRCWMMZ-UHFFFAOYSA-N -1 3 369.773 3.735 1 0 FHAFHM CC(C)(C)OC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccccc1[O-] ZINC000064633913 205301179 /nfs/dbraw/zinc/30/11/79/205301179.db2.gz MDMKUZHQBROCGI-INIZCTEOSA-N -1 3 354.406 3.697 1 0 FHAFHM O=S1(=O)NC(=C([O-])c2ccc(Cl)c(Cl)c2)Sc2ccccc21 ZINC000040872398 205083042 /nfs/dbraw/zinc/08/30/42/205083042.db2.gz OVOQEXNDAKQWQS-AWEZNQCLSA-N -1 3 374.270 3.586 1 0 FHAFHM Cc1nc(Cc2cccc(Oc3ccccc3)c2)c2c(c1[O-])[C@@H](O)OC2=O ZINC000103242042 209249495 /nfs/dbraw/zinc/24/94/95/209249495.db2.gz QGOZCMVVOFYVGW-NRFANRHFSA-N -1 3 363.369 3.640 1 0 FHAFHM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000013680102 220084628 /nfs/dbraw/zinc/08/46/28/220084628.db2.gz WFKJYCAFDGXXRO-ZDUSSCGKSA-N -1 3 365.614 3.900 1 0 FHAFHM Cc1ncc(CO)c(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)c1[O-] ZINC000006900483 207176187 /nfs/dbraw/zinc/17/61/87/207176187.db2.gz QIECSYCJUIWZPU-UHFFFAOYSA-N -1 3 360.417 3.743 3 0 FHAFHM COc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)[N-]C3=O)c1 ZINC000034804211 208111891 /nfs/dbraw/zinc/11/18/91/208111891.db2.gz LEUYNDGCTDJNAH-UHFFFAOYSA-N -1 3 358.353 3.586 1 0 FHAFHM Cc1nccc2nc(-c3ccccc3[O-])n(CCc3ccccc3)c(=O)c12 ZINC000043074257 208300324 /nfs/dbraw/zinc/30/03/24/208300324.db2.gz XMIBOXFXXLMHGQ-UHFFFAOYSA-N -1 3 357.413 3.715 1 0 FHAFHM Cc1cc([O-])cc(O)c1C(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C[C@@]12O ZINC000014615431 571715857 /nfs/dbraw/zinc/71/58/57/571715857.db2.gz AFPPVJHFFGBKOB-GTOLBJCXSA-N -1 3 372.461 3.695 1 0 endogenous,in-man FHAFHM O=C1[C@@H]2CCCC[C@H]2N=C(c2ccccc2[O-])N1CCc1cccc(F)c1 ZINC000028522408 207964001 /nfs/dbraw/zinc/96/40/01/207964001.db2.gz ZUJOBRTTXXDEKQ-IEBWSBKVSA-N -1 3 366.436 3.922 1 0 FHAFHM CC(=O)c1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)[N-]C2=O ZINC000034804167 208111864 /nfs/dbraw/zinc/11/18/64/208111864.db2.gz AJQRFVJEFXGCBQ-UHFFFAOYSA-N -1 3 370.364 3.780 1 0 FHAFHM CC(=O)c1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)[N-]C3=O)cc1 ZINC000036161225 208149241 /nfs/dbraw/zinc/14/92/41/208149241.db2.gz PKZKTTNSZBBTOP-UHFFFAOYSA-N -1 3 370.364 3.780 1 0 FHAFHM [O-]c1ccc(-c2nnc(-c3ccc(I)cc3)o2)cc1 ZINC000045352589 208332561 /nfs/dbraw/zinc/33/25/61/208332561.db2.gz BFBJCVRLMQHOGJ-UHFFFAOYSA-N -1 3 364.142 3.714 1 0 FHAFHM O=C([N-]C(=O)c1nc2cc(F)ccc2[nH]1)Nc1ccc(Cl)c(Cl)c1 ZINC000103289206 209251577 /nfs/dbraw/zinc/25/15/77/209251577.db2.gz MLCVGOXRSDDTKF-UHFFFAOYSA-N -1 3 367.167 3.971 1 0 FHAFHM Cc1nc2ccccc2c(=O)n1[N-]C(=O)C(Cl)=Cc1ccc(Cl)cc1 ZINC000098084836 209204102 /nfs/dbraw/zinc/20/41/02/209204102.db2.gz LKRZHXGICFTITO-GDNBJRDFSA-N -1 3 374.227 3.708 1 0 FHAFHM Cc1ccc2[nH]c(=O)c(-c3nc4ccccc4[n-]3)c(N[C@H]3CCCNC3)c2c1 ZINC000034803968 208110936 /nfs/dbraw/zinc/11/09/36/208110936.db2.gz GGKQOYXYJRAAKR-AWEZNQCLSA-N -1 3 373.460 3.544 1 0 FHAFHM O=C(Nc1cc(Cl)ccc1[O-])c1cn(Cc2ccccc2Cl)nn1 ZINC000040848738 208272561 /nfs/dbraw/zinc/27/25/61/208272561.db2.gz AEEAXOVGIIUNPQ-UHFFFAOYSA-N -1 3 363.204 3.591 1 0 FHAFHM Cc1cc([O-])cc(O)c1C(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C[C@@]12O ZINC000014615430 571715780 /nfs/dbraw/zinc/71/57/80/571715780.db2.gz AFPPVJHFFGBKOB-MJRYQETHSA-N -1 3 372.461 3.695 1 0 endogenous,in-man FHAFHM Cc1ccc(NC(=O)Cn2ncc3c4ccccc4nc-3c2[O-])cc1Cl ZINC000101787072 209230704 /nfs/dbraw/zinc/23/07/04/209230704.db2.gz IYOMJATWCMIQFS-UHFFFAOYSA-N -1 3 366.808 3.842 1 0 FHAFHM [O-]c1csc(N2N=C(c3ccccc3)C[C@H]2c2c(F)cccc2F)n1 ZINC000098084917 209205025 /nfs/dbraw/zinc/20/50/25/209205025.db2.gz OPJJIZQEKJZUKJ-HNNXBMFYSA-N -1 3 357.385 3.745 1 0 FHAFHM O=C1N[C@@H](c2ccc([O-])cc2F)c2c[nH]c3nccc(c32)-c2ccccc21 ZINC000045336309 208331285 /nfs/dbraw/zinc/33/12/85/208331285.db2.gz CYAFXCZGJGHRJV-IBGZPJMESA-N -1 3 359.360 3.907 1 0 FHAFHM COc1cc2cc3c(c([O-])c2c(O)c1C=CC(C)C)C(=O)C[C@](C)(O)C3 ZINC000014883290 560227267 /nfs/dbraw/zinc/22/72/67/560227267.db2.gz QEMNROQOCQGNHL-YAQIIAKESA-N -1 3 356.418 3.809 1 0 biogenic,in-vitro FHAFHM COc1cc2cc3c(c(O)c2c([O-])c1C=CC(C)C)C(=O)C[C@](C)(O)C3 ZINC000014883290 560227269 /nfs/dbraw/zinc/22/72/69/560227269.db2.gz QEMNROQOCQGNHL-YAQIIAKESA-N -1 3 356.418 3.809 1 0 biogenic,in-vitro FHAFHM CC(=O)[N-][S@@](=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1 ZINC000102790687 209242789 /nfs/dbraw/zinc/24/27/89/209242789.db2.gz YELINKLJALRIDI-XMMPIXPASA-N -1 3 365.842 3.759 1 0 FHAFHM O=c1cc(-c2ccc([O-])cc2)oc2ccc([125I])cc12 ZINC000101079835 209220408 /nfs/dbraw/zinc/22/04/08/209220408.db2.gz IFAJNNUYROKKPW-RFLHHMENSA-N -1 3 362.139 3.770 1 0 FHAFHM CN(c1ccc(-c2cccc(O)c2)cc1)S(=O)(=O)c1cccc([O-])c1 ZINC000096285191 209149716 /nfs/dbraw/zinc/14/97/16/209149716.db2.gz XAUKOQDTIZJUFD-UHFFFAOYSA-N -1 3 355.415 3.590 1 0 FHAFHM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000013680103 220083809 /nfs/dbraw/zinc/08/38/09/220083809.db2.gz WFKJYCAFDGXXRO-CYBMUJFWSA-N -1 3 365.614 3.900 1 0 FHAFHM CN[C@H](CSC)c1nccc2c1[nH]c1ccc([O-])c(Br)c12 ZINC000015209762 220149005 /nfs/dbraw/zinc/14/90/05/220149005.db2.gz RGJZFVKMTLBCJY-SNVBAGLBSA-N -1 3 366.284 3.808 1 0 FHAFHM CCCCCCNC(=O)c1cc(CCc2cc(O)ccc2O)ccc1[O-] ZINC000001660475 206891907 /nfs/dbraw/zinc/89/19/07/206891907.db2.gz GTQFMNGGLLWWNL-UHFFFAOYSA-N -1 3 357.450 3.899 1 0 FHAFHM COc1cc2c(cc1O)C[C@H]1c3c(c(Cl)c([O-])c(OC)c3-2)CCN1C ZINC000038794232 208206545 /nfs/dbraw/zinc/20/65/45/208206545.db2.gz HRPJZDTZANKXQI-LBPRGKRZSA-N -1 3 361.825 3.521 1 0 in-vivo FHAFHM CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)C(=O)[O-])=N1 ZINC000095602598 209085110 /nfs/dbraw/zinc/08/51/10/209085110.db2.gz MRUPOSGQIWSVEY-KRWDZBQOSA-N -1 3 356.853 3.707 1 0 FHAFHM CCC[C@H](c1ccccc1)[C@@H](CO)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000040900748 208275296 /nfs/dbraw/zinc/27/52/96/208275296.db2.gz CAMLIKVIEVGUST-ZIAGYGMSSA-N -1 3 373.927 3.625 1 0 FHAFHM CCOC(=O)CCc1ccc(Oc2cc(/C=C/C(=O)OC)ccc2[O-])cc1 ZINC000013383422 291076474 /nfs/dbraw/zinc/07/64/74/291076474.db2.gz RPIFZBLUZMLYHZ-XYOKQWHBSA-N -1 3 370.401 3.866 1 0 biogenic,in-vitro FHAFHM CCNC(=O)c1cc(-c2c([O-])cc(O)cc2Oc2ccc(Cl)cc2)on1 ZINC000096939862 209164049 /nfs/dbraw/zinc/16/40/49/209164049.db2.gz ULRYEIXYTPOIKV-UHFFFAOYSA-N -1 3 374.780 3.948 1 0 FHAFHM CCOC(=O)c1c[n-]c(C(=O)OCC)c1-c1cccn1-c1ccccc1 ZINC000001653406 206890855 /nfs/dbraw/zinc/89/08/55/206890855.db2.gz YXQLQAHEIBRCJC-UHFFFAOYSA-N -1 3 352.390 3.826 1 0 FHAFHM CCc1cc(-c2n[nH]c(C)c2-c2cccc3c2OCCO3)c([O-])cc1O ZINC000034717851 581094048 /nfs/dbraw/zinc/09/40/48/581094048.db2.gz VLQZFFMOEQUMBR-UHFFFAOYSA-N -1 3 352.390 3.797 1 0 FHAFHM COc1cc([O-])c2c(c1)[C@](O)(CC=C(C)C)c1cc(C)cc(O)c1C2=O ZINC000031168118 220634793 /nfs/dbraw/zinc/63/47/93/220634793.db2.gz HKCWOSWEMAUQEH-NRFANRHFSA-N -1 3 354.402 3.551 1 0 FHAFHM O=C(CCc1ccccc1)C1c2cccc([O-])c2C(=O)c2c(O)cccc21 ZINC000000600368 210249903 /nfs/dbraw/zinc/24/99/03/210249903.db2.gz LMVOEPVFPJXPBF-UHFFFAOYSA-N -1 3 358.393 3.976 1 0 FHAFHM COc1cc(CCCO)cc2c(C=O)c(-c3ccc([O-])c(OC)c3)oc21 ZINC000012405921 291076930 /nfs/dbraw/zinc/07/69/30/291076930.db2.gz PHJUPBDWRVMJQA-UHFFFAOYSA-N -1 3 356.374 3.560 1 0 biogenic,in-vitro FHAFHM CCCCOC(=O)CSC1c2cccc([O-])c2C(=O)c2c(O)cccc21 ZINC000013757238 211058372 /nfs/dbraw/zinc/05/83/72/211058372.db2.gz SRAFQCODVUQLQM-UHFFFAOYSA-N -1 3 372.442 3.808 1 0 FHAFHM CC1(C)C=Cc2c([O-])c3c(cc2O1)O[C@H](c1c(O)cccc1O)CC3=O ZINC000013380056 291075599 /nfs/dbraw/zinc/07/55/99/291075599.db2.gz GLRTXWXOVXNDGS-HNNXBMFYSA-N -1 3 354.358 3.694 1 0 biogenic,in-vitro FHAFHM Cc1cc([O-])cc(O)c1C(=O)O[C@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C[C@@]12O ZINC000014615433 571715725 /nfs/dbraw/zinc/71/57/25/571715725.db2.gz AFPPVJHFFGBKOB-ADDAZVEVSA-N -1 3 372.461 3.695 1 0 endogenous,in-man FHAFHM COc1cc2cc3c(c([O-])c2c(O)c1C=CC(C)C)C(=O)C[C@@](C)(O)C3 ZINC000014883292 210180767 /nfs/dbraw/zinc/18/07/67/210180767.db2.gz QEMNROQOCQGNHL-LYSGITKLSA-N -1 3 356.418 3.809 1 0 FHAFHM COc1cc2cc3c(c(O)c2c([O-])c1C=CC(C)C)C(=O)C[C@@](C)(O)C3 ZINC000014883292 210180770 /nfs/dbraw/zinc/18/07/70/210180770.db2.gz QEMNROQOCQGNHL-LYSGITKLSA-N -1 3 356.418 3.809 1 0 FHAFHM COC(=O)c1ccccc1Cc1ccc2c(c1O)C(=O)c1c([O-])cccc1C2 ZINC000013736915 211055058 /nfs/dbraw/zinc/05/50/58/211055058.db2.gz DUTJDVQBEZYMLH-UHFFFAOYSA-N -1 3 374.392 3.610 1 0 FHAFHM O=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)n1-c1cc([O-])ccc1Cl ZINC000013558790 211039163 /nfs/dbraw/zinc/03/91/63/211039163.db2.gz SWFBEHSNYHTQFX-UHFFFAOYSA-N -1 3 355.703 3.605 1 0 FHAFHM COc1ccc(CC(=O)C2c3cccc([O-])c3C(=O)c3c(O)cccc32)cc1 ZINC000001541429 210360431 /nfs/dbraw/zinc/36/04/31/210360431.db2.gz KTVVIQKGFNOEAM-UHFFFAOYSA-N -1 3 374.392 3.595 1 0 FHAFHM O=C(Oc1ccc(C=C2SC(=O)[N-]C2=O)cc1Cl)c1cccs1 ZINC000096282298 222109606 /nfs/dbraw/zinc/10/96/06/222109606.db2.gz VWANYMOSWSIPGL-GHXNOFRVSA-N -1 3 365.819 3.945 1 0 FHAFHM Cc1cc(C)nc(N2N=C(c3ccc(Cl)cc3)C[C@@]2([O-])C(F)(F)F)n1 ZINC000103285634 222331456 /nfs/dbraw/zinc/33/14/56/222331456.db2.gz CUDOFBFSAACFKK-OAHLLOKOSA-N -1 3 370.762 3.612 1 0 FHAFHM N[C@@H](Cc1ccc(C(F)(F)F)cc1)c1csc([N-]c2ncccn2)n1 ZINC000061928496 212028614 /nfs/dbraw/zinc/02/86/14/212028614.db2.gz QDLHEEAZUAHRDY-LBPRGKRZSA-N -1 3 365.384 3.938 3 0 FHAFHM O=C1N=NC(Cc2cc(Cl)ccc2[O-])N1c1ccc(C(F)(F)F)cc1 ZINC000013558793 211039300 /nfs/dbraw/zinc/03/93/00/211039300.db2.gz YAQRBACEPDTBTK-UHFFFAOYSA-N -1 3 369.730 3.942 1 0 FHAFHM COc1cccc(-c2c3c(c([O-])c4cc(OC)c(OC)cc42)COC3=O)c1 ZINC000103187901 222323163 /nfs/dbraw/zinc/32/31/63/222323163.db2.gz DYKSWGOWLUIKNA-UHFFFAOYSA-N -1 3 366.369 3.909 1 0 FHAFHM CCO[C@@H]1C[C@H](O)C2=C3c4cccc([O-])c4C(=O)C[C@@H]3c3ccc(O)c1c32 ZINC000082150364 210233255 /nfs/dbraw/zinc/23/32/55/210233255.db2.gz DSVFBOXMAJTYHV-OAUYIBNBSA-N -1 3 364.397 3.534 1 0 FHAFHM COC(=O)N1CCc2c(Cl)c([O-])c(OC)c3c2[C@H]1Cc1ccccc1-3 ZINC000013481267 291076618 /nfs/dbraw/zinc/07/66/18/291076618.db2.gz FFSNCZHOAOMPLR-CYBMUJFWSA-N -1 3 359.809 3.943 1 0 endogenous,in-man FHAFHM O=S(=O)([N-]S(=Nc1ccccc1)C(F)(F)Cl)c1ccccc1 ZINC000017222076 211183585 /nfs/dbraw/zinc/18/35/85/211183585.db2.gz BQIDHSHTPANPEK-OAQYLSRUSA-N -1 3 364.826 3.993 1 0 FHAFHM COC(=O)CCCCCc1ccc2c(c1O)C(=O)c1c([O-])cccc1C2 ZINC000013606173 211042608 /nfs/dbraw/zinc/04/26/08/211042608.db2.gz MHIFVMWEGAPIQH-UHFFFAOYSA-N -1 3 354.402 3.509 1 0 FHAFHM O=S(=O)([N-]c1ccc2ccccc2c1)c1ccc2c(c1)CN[C@H](CF)C2 ZINC000013581918 211040924 /nfs/dbraw/zinc/04/09/24/211040924.db2.gz HYQXVQXNLSTYDD-IBGZPJMESA-N -1 3 370.449 3.624 1 0 FHAFHM CCC(=O)c1cc(CC)c(OCCCCCC(C)(C)c2nnn[n-]2)cc1O ZINC000103262809 222329048 /nfs/dbraw/zinc/32/90/48/222329048.db2.gz MEQUUKJBPBMVIS-UHFFFAOYSA-N -1 3 374.485 3.977 1 0 FHAFHM CCC(=O)c1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O ZINC000103262809 222329053 /nfs/dbraw/zinc/32/90/53/222329053.db2.gz MEQUUKJBPBMVIS-UHFFFAOYSA-N -1 3 374.485 3.977 1 0 FHAFHM CCCn1cc(C(=O)[N-]OCC)c(OCc2cccc(C(F)(F)F)c2)n1 ZINC000103275179 222330713 /nfs/dbraw/zinc/33/07/13/222330713.db2.gz FJNQBYOPZMIYNL-UHFFFAOYSA-N -1 3 371.359 3.572 1 0 FHAFHM Cc1ccc(CC(=O)C2c3cccc([O-])c3C(=O)c3c(O)cccc32)cc1 ZINC000000590050 210249539 /nfs/dbraw/zinc/24/95/39/210249539.db2.gz IAWYFEQXEXTERD-UHFFFAOYSA-N -1 3 358.393 3.894 1 0 FHAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3nc4cc[nH]cc-4c3c2)cc1 ZINC000064560244 212040790 /nfs/dbraw/zinc/04/07/90/212040790.db2.gz CGBQEZLIPYHOEO-UHFFFAOYSA-N -1 3 353.403 3.526 1 0 FHAFHM CC(=O)N(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)[N-]C2=O ZINC000013735570 211056484 /nfs/dbraw/zinc/05/64/84/211056484.db2.gz HLLXEUNKQFCLRG-UHFFFAOYSA-N -1 3 371.396 3.998 1 0 FHAFHM CC(C)Oc1ccnc(C[S@@](=O)c2nc3cscc3[n-]2)c1Cl ZINC000013448642 211034552 /nfs/dbraw/zinc/03/45/52/211034552.db2.gz RQVIYEQFPQNVJF-QFIPXVFZSA-N -1 3 355.872 3.768 1 0 FHAFHM O=c1[nH]nc(-c2cc(Cl)ccc2[O-])n1Cc1ccc(C(F)(F)F)cc1 ZINC000013558795 220074012 /nfs/dbraw/zinc/07/40/12/220074012.db2.gz VBDDRTVQUZVGJO-UHFFFAOYSA-N -1 3 369.730 3.665 1 0 FHAFHM O=C(Cc1ccc(F)cc1)C1c2cccc([O-])c2C(=O)c2c(O)cccc21 ZINC000013862150 220098090 /nfs/dbraw/zinc/09/80/90/220098090.db2.gz UBKVOWRCBVCBEQ-UHFFFAOYSA-N -1 3 362.356 3.725 1 0 FHAFHM COc1ccc(C=C2c3cccc([O-])c3C(=O)c3c(O)cccc32)cc1O ZINC000058502058 221121105 /nfs/dbraw/zinc/12/11/05/221121105.db2.gz MHUZPLQCIQUALQ-UHFFFAOYSA-N -1 3 360.365 3.945 1 0 FHAFHM CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1ccccc1[O-] ZINC000058603152 221121781 /nfs/dbraw/zinc/12/17/81/221121781.db2.gz MDMKUZHQBROCGI-MRXNPFEDSA-N -1 3 354.406 3.697 1 0 FHAFHM CC1(C)Cc2cc(Cl)ccc2C(N[C@H](Cc2ccccc2)C(=O)[O-])=N1 ZINC000096908783 222137314 /nfs/dbraw/zinc/13/73/14/222137314.db2.gz MRUPOSGQIWSVEY-QGZVFWFLSA-N -1 3 356.853 3.707 1 0 FHAFHM CC1(C)Cc2cc(Cl)ccc2C(N[C@H](Cc2ccsc2)C(=O)[O-])=N1 ZINC000096908785 222138242 /nfs/dbraw/zinc/13/82/42/222138242.db2.gz OXBIDUINFHVPAR-OAHLLOKOSA-N -1 3 362.882 3.768 1 0 FHAFHM CCCCC[C@H](CN([O-])C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 ZINC000040395834 581091788 /nfs/dbraw/zinc/09/17/88/581091788.db2.gz MRDSCHQXYLDNSX-WBVHZDCISA-N -1 3 373.453 3.535 1 0 FHAFHM CC(C)(C)c1cc(/C=C2\CCN([O-])S2(=O)=O)cc(C(C)(C)C)c1O ZINC000013558281 220073291 /nfs/dbraw/zinc/07/32/91/220073291.db2.gz ZHHHCZJNXYVNJZ-UKTHLTGXSA-N -1 3 353.484 3.753 1 0 FHAFHM O=c1oc(Cc2c[nH]c3ccccc23)c([O-])n1Cc1cc(F)cc(F)c1 ZINC000013740661 220092204 /nfs/dbraw/zinc/09/22/04/220092204.db2.gz RRMHOUYEUUCREL-QGZVFWFLSA-N -1 3 356.328 3.536 1 0 FHAFHM CC1(C)C=Cc2c(cc(=O)c3c([O-])c(-c4ccc(O)cc4O)coc2-3)O1 ZINC000014637748 220128341 /nfs/dbraw/zinc/12/83/41/220128341.db2.gz FNSFANUGPIQSTR-UHFFFAOYSA-N -1 3 352.342 3.761 1 0 endogenous,in-man FHAFHM O=C(NCc1ccc(-c2ccccc2)cc1)c1csc2[n-]cnc(=O)c12 ZINC000096933961 222142787 /nfs/dbraw/zinc/14/27/87/222142787.db2.gz YQGVWSWPZBEVIW-UHFFFAOYSA-N -1 3 361.426 3.582 1 0 FHAFHM O=c1[n-]c(SCc2ccccc2)nc2c1cnn2-c1ccc(F)cc1 ZINC000011363978 219918769 /nfs/dbraw/zinc/91/87/69/219918769.db2.gz NUCFXHNCDHUIJT-UHFFFAOYSA-N -1 3 352.394 3.540 1 0 FHAFHM O=[S@@](Cc1cc(OCc2ccccc2)ccn1)c1nc2cscc2[n-]1 ZINC000013448736 220068459 /nfs/dbraw/zinc/06/84/59/220068459.db2.gz WLDJQEAJNCYNQU-RUZDIDTESA-N -1 3 369.471 3.906 1 0 FHAFHM O=[S@](Cc1cc(OCc2ccccc2)ccn1)c1nc2cscc2[n-]1 ZINC000013448738 220068819 /nfs/dbraw/zinc/06/88/19/220068819.db2.gz WLDJQEAJNCYNQU-VWLOTQADSA-N -1 3 369.471 3.906 1 0 FHAFHM Nc1nnc(-c2ccc(C(F)(F)F)cc2)n1-c1cc(Cl)ccc1[O-] ZINC000013558797 220073271 /nfs/dbraw/zinc/07/32/71/220073271.db2.gz DXNXQWQRUUJIHA-UHFFFAOYSA-N -1 3 354.719 3.894 1 0 FHAFHM CCCOc1ccccc1-c1nc2c(c(C)nn2Cc2ccccc2)c(=O)[n-]1 ZINC000012360806 581097839 /nfs/dbraw/zinc/09/78/39/581097839.db2.gz YVDYLDUYVWTJIK-UHFFFAOYSA-N -1 3 374.444 3.932 1 0 FHAFHM COc1c(C)c(=O)c2c([O-])c(OC)c(Oc3ccc(O)c(C)c3)oc-2c1C ZINC000095486284 291076918 /nfs/dbraw/zinc/07/69/18/291076918.db2.gz SFEARGANBZHPSU-UHFFFAOYSA-N -1 3 372.373 3.939 1 0 biogenic,in-vitro FHAFHM CC(C)(C)c1cc(/C=C2/CCN([O-])S2(=O)=O)cc(C(C)(C)C)c1O ZINC000013558288 220073941 /nfs/dbraw/zinc/07/39/41/220073941.db2.gz ZHHHCZJNXYVNJZ-LCYFTJDESA-N -1 3 353.484 3.753 1 0 FHAFHM O=c1c(O)ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([O-])c1O ZINC000013775886 220093607 /nfs/dbraw/zinc/09/36/07/220093607.db2.gz PBENIDJHUPQZDC-UHFFFAOYSA-N -1 3 366.213 3.868 1 0 FHAFHM O=c1c([O-])c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1O ZINC000013775886 220093610 /nfs/dbraw/zinc/09/36/10/220093610.db2.gz PBENIDJHUPQZDC-UHFFFAOYSA-N -1 3 366.213 3.868 1 0 FHAFHM CCC[C@H](CC(C)C)[C@@H](CO)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000040413702 220907748 /nfs/dbraw/zinc/90/77/48/220907748.db2.gz RHELHJJFXAHYCK-VXGBXAGGSA-N -1 3 353.937 3.503 1 0 FHAFHM CC(C)Oc1ccnc(C[S@](=O)c2nc3cscc3[n-]2)c1Cl ZINC000013448645 220068258 /nfs/dbraw/zinc/06/82/58/220068258.db2.gz RQVIYEQFPQNVJF-JOCHJYFZSA-N -1 3 355.872 3.768 1 0 FHAFHM Cc1nc(CSc2nc3nncc-3c(O)n2-c2ccccc2)cs1 ZINC000101467278 222275580 /nfs/dbraw/zinc/27/55/80/222275580.db2.gz NAQDKJULLXUIRY-UHFFFAOYSA-N -1 3 355.448 3.530 1 0 FHAFHM Cc1nc(CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)cs1 ZINC000101467278 222275582 /nfs/dbraw/zinc/27/55/82/222275582.db2.gz NAQDKJULLXUIRY-UHFFFAOYSA-N -1 3 355.448 3.530 1 0 FHAFHM Cc1nc(CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2)cs1 ZINC000101467278 222275584 /nfs/dbraw/zinc/27/55/84/222275584.db2.gz NAQDKJULLXUIRY-UHFFFAOYSA-N -1 3 355.448 3.530 1 0 FHAFHM Cc1cc([O-])cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C[C@@]12O ZINC000014615432 571715776 /nfs/dbraw/zinc/71/57/76/571715776.db2.gz AFPPVJHFFGBKOB-AGRNFKIVSA-N -1 3 372.461 3.695 1 0 endogenous,in-man FHAFHM O=C1N[C@H](c2ccc([O-])cc2F)c2c[nH]c3nccc(c32)-c2ccccc21 ZINC000045336312 581099574 /nfs/dbraw/zinc/09/95/74/581099574.db2.gz CYAFXCZGJGHRJV-LJQANCHMSA-N -1 3 359.360 3.907 1 0 FHAFHM COc1ccc(-c2c3c(c([O-])c4cc5c(cc42)OCO5)COC3=O)cc1 ZINC000103221120 222326385 /nfs/dbraw/zinc/32/63/85/222326385.db2.gz ZUSOWNWAJGDSHC-UHFFFAOYSA-N -1 3 350.326 3.620 1 0 FHAFHM