smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCCCCSc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)NO ZINC000013679863 563000785 /nfs/dbraw/zinc/00/07/85/563000785.db2.gz NJAKNMWHKZEXEZ-UHFFFAOYSA-N -1 1 428.963 4.299 1 30 IIEFMM C=C(C)[C@@H](O)CC/C(C)=C/Cc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 ZINC000015122029 563017605 /nfs/dbraw/zinc/01/76/05/563017605.db2.gz VALTWXVTFHGVHS-UBMAXKKVSA-N -1 1 440.492 4.422 1 30 in-vitro IIEFMM C=CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1 ZINC000028000871 563049289 /nfs/dbraw/zinc/04/92/89/563049289.db2.gz DKJWFOPJQMKRJT-NRFANRHFSA-N -1 1 449.511 4.480 1 30 IIEFMM COc1ccc(-n2nc(C#C[C@@H](C)N([O-])C(=O)C(F)(F)F)cc2-c2ccc(C)cc2)cc1 ZINC000028108302 563050819 /nfs/dbraw/zinc/05/08/19/563050819.db2.gz VYNUFKNGNAKQTM-MRXNPFEDSA-N -1 1 443.425 4.376 1 30 IIEFMM COc1cc(CNC(=S)OCc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000028458236 563054865 /nfs/dbraw/zinc/05/48/65/563054865.db2.gz LTNAWFANMYDGNT-UHFFFAOYSA-N -1 1 436.599 4.367 1 30 IIEFMM C[C@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1c(O)ccc2ccccc21 ZINC000049114989 563138772 /nfs/dbraw/zinc/13/87/72/563138772.db2.gz MQGPNPQECRYIHR-GHONEHJGSA-N -1 1 427.298 4.251 1 30 IIEFMM CC(C)=CC[C@@]12C[C@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-] ZINC000100783202 571839143 /nfs/dbraw/zinc/83/91/43/571839143.db2.gz KXYBBCKZQBTXQB-QLODZENZSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM CC(C)=CC[C@@]12C[C@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O ZINC000100783202 571839146 /nfs/dbraw/zinc/83/91/46/571839146.db2.gz KXYBBCKZQBTXQB-QLODZENZSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCC(C)C)C3 ZINC000085594176 291384862 /nfs/dbraw/zinc/38/48/62/291384862.db2.gz SKBHDYXJLWDAEW-IECBHUPTSA-N -1 1 430.497 4.026 1 30 biogenic,in-vitro IIEFMM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCC(C)C)C3 ZINC000085594176 291384866 /nfs/dbraw/zinc/38/48/66/291384866.db2.gz SKBHDYXJLWDAEW-IECBHUPTSA-N -1 1 430.497 4.026 1 30 biogenic,in-vitro IIEFMM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1 ZINC000038210522 563096937 /nfs/dbraw/zinc/09/69/37/563096937.db2.gz YOFPLGJBSHLDNE-UHFFFAOYSA-N -1 1 440.909 4.374 1 30 IIEFMM CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1 ZINC000038210522 563096939 /nfs/dbraw/zinc/09/69/39/563096939.db2.gz YOFPLGJBSHLDNE-UHFFFAOYSA-N -1 1 440.909 4.374 1 30 IIEFMM COc1cc(C(=O)OCCCC2=C([O-])C(=O)c3ccccc3C2=O)c(O)c2ccccc12 ZINC000028459738 563054965 /nfs/dbraw/zinc/05/49/65/563054965.db2.gz AYPLKUQRAYKSAD-UHFFFAOYSA-N -1 1 432.428 4.382 1 30 IIEFMM C=C(C)[C@@H](O)Cc1c([O-])c(CC=C(C)C)c(O)c2c1O[C@@H](c1ccc(O)c(O)c1)CC2=O ZINC000014727547 291377691 /nfs/dbraw/zinc/37/76/91/291377691.db2.gz AZJHCBAWHISFNV-GHTZIAJQSA-N -1 1 440.492 4.204 1 30 biogenic,in-vitro IIEFMM CC(C)=CC[C@]12C[C@@H](C(C)(C)O)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-] ZINC000104378439 571843264 /nfs/dbraw/zinc/84/32/64/571843264.db2.gz KXYBBCKZQBTXQB-LEHBWIKQSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM CC(C)=CC[C@]12C[C@@H](C(C)(C)O)OC1=C(C[C@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O ZINC000104378439 571843265 /nfs/dbraw/zinc/84/32/65/571843265.db2.gz KXYBBCKZQBTXQB-LEHBWIKQSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(C)cc1)CC[C@@H](C)C2 ZINC000028565327 563057931 /nfs/dbraw/zinc/05/79/31/563057931.db2.gz UEDYQOYXSITYBW-CYBMUJFWSA-N -1 1 436.555 4.073 1 30 IIEFMM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccc(C)cc1)CC[C@@H](C)C2 ZINC000028565327 563057933 /nfs/dbraw/zinc/05/79/33/563057933.db2.gz UEDYQOYXSITYBW-CYBMUJFWSA-N -1 1 436.555 4.073 1 30 IIEFMM O=C(Cc1sc(NN=Cc2cccs2)nc1[O-])Nc1ccc(Cl)c(Cl)c1 ZINC000013142339 527186248 /nfs/dbraw/zinc/18/62/48/527186248.db2.gz DCHVGLNMLANBGA-OPCBQMRQSA-N -1 1 427.338 4.005 1 30 IIEFMM CC(C)Oc1c2cc(Br)ccc2n(-c2ccccc2)c1C(=O)Nc1nn[n-]n1 ZINC000028769552 563064282 /nfs/dbraw/zinc/06/42/82/563064282.db2.gz YWQKBQIRFXMCQR-UHFFFAOYSA-N -1 1 441.289 4.330 1 30 IIEFMM O=C1c2nc(-c3ccncc3)[n-]c2C(=O)C(Cl)=C1Nc1ccc(Br)cc1 ZINC000026156681 563029070 /nfs/dbraw/zinc/02/90/70/563029070.db2.gz CVRJJKIKCJYZCX-UHFFFAOYSA-N -1 1 429.661 4.176 1 30 IIEFMM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl ZINC000028710473 563062443 /nfs/dbraw/zinc/06/24/43/563062443.db2.gz CBNMTFFNFMTZMW-UHFFFAOYSA-N -1 1 441.893 4.423 1 30 IIEFMM CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl ZINC000028710473 563062444 /nfs/dbraw/zinc/06/24/44/563062444.db2.gz CBNMTFFNFMTZMW-UHFFFAOYSA-N -1 1 441.893 4.423 1 30 IIEFMM COc1ccc2c(c1)c(OCc1ccccc1)c(C(=O)Nc1nn[n-]n1)n2-c1ccccc1 ZINC000028767626 563064244 /nfs/dbraw/zinc/06/42/44/563064244.db2.gz AZQZRULIKSHPNS-UHFFFAOYSA-N -1 1 440.463 4.368 1 30 IIEFMM C=CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1 ZINC000028000875 563049237 /nfs/dbraw/zinc/04/92/37/563049237.db2.gz DKJWFOPJQMKRJT-OAQYLSRUSA-N -1 1 449.511 4.480 1 30 IIEFMM CCOC(=O)c1c(NC(=O)N=S(=O)([O-])c2ccc(C)cc2)sc2c1[C@@H](C)CCC2 ZINC000028565307 563057901 /nfs/dbraw/zinc/05/79/01/563057901.db2.gz BNHHZXJJNKNZKJ-ZDUSSCGKSA-N -1 1 436.555 4.388 1 30 IIEFMM CCOC(=O)c1c(NC([O-])=NS(=O)(=O)c2ccc(C)cc2)sc2c1[C@@H](C)CCC2 ZINC000028565307 563057903 /nfs/dbraw/zinc/05/79/03/563057903.db2.gz BNHHZXJJNKNZKJ-ZDUSSCGKSA-N -1 1 436.555 4.388 1 30 IIEFMM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1 ZINC000028710483 563062651 /nfs/dbraw/zinc/06/26/51/563062651.db2.gz FJCQEPVOAPCSDD-UHFFFAOYSA-N -1 1 441.893 4.423 1 30 IIEFMM CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1 ZINC000028710483 563062652 /nfs/dbraw/zinc/06/26/52/563062652.db2.gz FJCQEPVOAPCSDD-UHFFFAOYSA-N -1 1 441.893 4.423 1 30 IIEFMM CN1C(=S)[N-]C(=O)/C1=C\c1cn(CCCCCOc2ccc(C#N)cc2)c2ccccc12 ZINC000043022491 563117282 /nfs/dbraw/zinc/11/72/82/563117282.db2.gz HQUCTTGIFGGELI-HZHRSRAPSA-N -1 1 444.560 4.450 1 30 IIEFMM C[C@@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1c(O)ccc2ccccc21 ZINC000049114984 563138744 /nfs/dbraw/zinc/13/87/44/563138744.db2.gz MQGPNPQECRYIHR-ZXCVBSDHSA-N -1 1 427.298 4.251 1 30 IIEFMM CC(C)=CC[C@]12C[C@H](C(C)(C)O)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-] ZINC000104378432 571843329 /nfs/dbraw/zinc/84/33/29/571843329.db2.gz KXYBBCKZQBTXQB-RYUVBPIJSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM CC(C)=CC[C@]12C[C@H](C(C)(C)O)OC1=C(C[C@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O ZINC000104378432 571843331 /nfs/dbraw/zinc/84/33/31/571843331.db2.gz KXYBBCKZQBTXQB-RYUVBPIJSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1 ZINC000028710474 563062468 /nfs/dbraw/zinc/06/24/68/563062468.db2.gz TXSPZXMXFCWNMN-UHFFFAOYSA-N -1 1 427.866 4.031 1 30 IIEFMM CC(C)(C)NC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1 ZINC000028710474 563062470 /nfs/dbraw/zinc/06/24/70/563062470.db2.gz TXSPZXMXFCWNMN-UHFFFAOYSA-N -1 1 427.866 4.031 1 30 IIEFMM O=C1c2[n-]c(-c3ccncc3)nc2C(=O)C(Nc2cccc(Br)c2)=C1Cl ZINC000040848034 563107681 /nfs/dbraw/zinc/10/76/81/563107681.db2.gz AWRSKJFZVZZNRX-UHFFFAOYSA-N -1 1 429.661 4.176 1 30 IIEFMM N#Cc1cccc(COc2cc([O-])c3c(=O)c(O)c(-c4ccc5c(c4)OCO5)oc3c2)c1 ZINC000043061244 563117620 /nfs/dbraw/zinc/11/76/20/563117620.db2.gz HUDLJTDCXGYOKM-UHFFFAOYSA-N -1 1 429.384 4.051 1 30 IIEFMM CCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C(=O)C([O-])=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 ZINC000096932992 563198950 /nfs/dbraw/zinc/19/89/50/563198950.db2.gz YYWAXNLNLOSERE-ONTNHIFESA-N -1 1 446.540 4.003 1 30 IIEFMM COc1ccc(-n2nc(C#C[C@H](C)N([O-])C(=O)C(F)(F)F)cc2-c2ccc(C)cc2)cc1 ZINC000028108308 563050836 /nfs/dbraw/zinc/05/08/36/563050836.db2.gz VYNUFKNGNAKQTM-INIZCTEOSA-N -1 1 443.425 4.376 1 30 IIEFMM CCOC(=O)c1c(NC(=O)N=S(=O)([O-])c2ccc(C)cc2)sc2c1[C@H](C)CCC2 ZINC000028565305 563057920 /nfs/dbraw/zinc/05/79/20/563057920.db2.gz BNHHZXJJNKNZKJ-CYBMUJFWSA-N -1 1 436.555 4.388 1 30 IIEFMM CCOC(=O)c1c(NC([O-])=NS(=O)(=O)c2ccc(C)cc2)sc2c1[C@H](C)CCC2 ZINC000028565305 563057921 /nfs/dbraw/zinc/05/79/21/563057921.db2.gz BNHHZXJJNKNZKJ-CYBMUJFWSA-N -1 1 436.555 4.388 1 30 IIEFMM COC(=O)N([O-])[C@@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028094974 563050407 /nfs/dbraw/zinc/05/04/07/563050407.db2.gz CKQXIUFNWJAPTG-HNNXBMFYSA-N -1 1 425.872 4.399 1 30 IIEFMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCC(C)C)C3 ZINC000085594179 291384990 /nfs/dbraw/zinc/38/49/90/291384990.db2.gz SKBHDYXJLWDAEW-KHCICDEESA-N -1 1 430.497 4.026 1 30 biogenic,in-vitro IIEFMM Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCC(C)C)C3 ZINC000085594179 291384991 /nfs/dbraw/zinc/38/49/91/291384991.db2.gz SKBHDYXJLWDAEW-KHCICDEESA-N -1 1 430.497 4.026 1 30 biogenic,in-vitro IIEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(Cl)cc1)CCCC2 ZINC000028565069 563057983 /nfs/dbraw/zinc/05/79/83/563057983.db2.gz HQZJAYWOAZBIGQ-UHFFFAOYSA-N -1 1 442.946 4.172 1 30 IIEFMM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1)CCCC2 ZINC000028565069 563057984 /nfs/dbraw/zinc/05/79/84/563057984.db2.gz HQZJAYWOAZBIGQ-UHFFFAOYSA-N -1 1 442.946 4.172 1 30 IIEFMM Cc1cc(S(=O)(=O)N=C([O-])Nc2ncc(Br)s2)sc1CC(C)C ZINC000045335717 563131388 /nfs/dbraw/zinc/13/13/88/563131388.db2.gz PUQFGUSERAJQFU-UHFFFAOYSA-N -1 1 438.394 4.189 1 30 IIEFMM Cc1cc(S(=O)(=O)[N-]C(=O)Nc2ncc(Br)s2)sc1CC(C)C ZINC000045335717 563131389 /nfs/dbraw/zinc/13/13/89/563131389.db2.gz PUQFGUSERAJQFU-UHFFFAOYSA-N -1 1 438.394 4.189 1 30 IIEFMM CN1CC(c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=O ZINC000053295904 563141846 /nfs/dbraw/zinc/14/18/46/563141846.db2.gz PLLXRIKKPQALQF-UHFFFAOYSA-N -1 1 446.555 4.208 1 30 IIEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2C(=O)C=Cc2cccc(O)c2)cc1 ZINC000073223092 563170759 /nfs/dbraw/zinc/17/07/59/563170759.db2.gz QKKAWMCESKPEIZ-SDNWHVSQSA-N -1 1 436.489 4.312 1 30 IIEFMM Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccccc2C(=O)C=Cc2cccc(O)c2)cc1 ZINC000073223092 563170760 /nfs/dbraw/zinc/17/07/60/563170760.db2.gz QKKAWMCESKPEIZ-SDNWHVSQSA-N -1 1 436.489 4.312 1 30 IIEFMM CC(C)=CC[C@]12C[C@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-] ZINC000100783201 571839138 /nfs/dbraw/zinc/83/91/38/571839138.db2.gz KXYBBCKZQBTXQB-RJYGXOMWSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM CC(C)=CC[C@]12C[C@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O ZINC000100783201 571839140 /nfs/dbraw/zinc/83/91/40/571839140.db2.gz KXYBBCKZQBTXQB-RJYGXOMWSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccccc1)CC(C)(C)CC2 ZINC000028565587 563058039 /nfs/dbraw/zinc/05/80/39/563058039.db2.gz RJPWFZALKDEYAR-UHFFFAOYSA-N -1 1 436.555 4.155 1 30 IIEFMM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccccc1)CC(C)(C)CC2 ZINC000028565587 563058040 /nfs/dbraw/zinc/05/80/40/563058040.db2.gz RJPWFZALKDEYAR-UHFFFAOYSA-N -1 1 436.555 4.155 1 30 IIEFMM O=C1c2[n-]c(-c3ccccn3)nc2C(=O)C(Nc2ccc(OC(F)(F)F)cc2)=C1Cl ZINC000029050558 563072992 /nfs/dbraw/zinc/07/29/92/563072992.db2.gz CJNCTZJOAIDFNF-UHFFFAOYSA-N -1 1 434.761 4.312 1 30 IIEFMM CCCCNC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccccc1)CCCCC2 ZINC000045287509 563128463 /nfs/dbraw/zinc/12/84/63/563128463.db2.gz WXDZDJSQAFXSIS-UHFFFAOYSA-N -1 1 449.598 4.262 1 30 IIEFMM CCCCNC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccccc1)CCCCC2 ZINC000045287509 563128464 /nfs/dbraw/zinc/12/84/64/563128464.db2.gz WXDZDJSQAFXSIS-UHFFFAOYSA-N -1 1 449.598 4.262 1 30 IIEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(C)cc1)CC[C@H](C)C2 ZINC000028565329 563057939 /nfs/dbraw/zinc/05/79/39/563057939.db2.gz UEDYQOYXSITYBW-ZDUSSCGKSA-N -1 1 436.555 4.073 1 30 IIEFMM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccc(C)cc1)CC[C@H](C)C2 ZINC000028565329 563057940 /nfs/dbraw/zinc/05/79/40/563057940.db2.gz UEDYQOYXSITYBW-ZDUSSCGKSA-N -1 1 436.555 4.073 1 30 IIEFMM COc1cc([C@@H]2Oc3c(c(OC)cc([O-])c3C(=O)/C=C/c3ccccc3)C[C@@H]2O)ccc1O ZINC000043063404 563117730 /nfs/dbraw/zinc/11/77/30/563117730.db2.gz DOVZXLLTBZQJDB-ALFJMTECSA-N -1 1 448.471 4.048 1 30 IIEFMM C=C(C)[C@H](O)CC/C(C)=C/Cc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 ZINC000015122030 563017700 /nfs/dbraw/zinc/01/77/00/563017700.db2.gz VALTWXVTFHGVHS-XRZLUYHLSA-N -1 1 440.492 4.422 1 30 in-vitro IIEFMM CCCCCCCC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1 ZINC000034801764 563087515 /nfs/dbraw/zinc/08/75/15/563087515.db2.gz QSYNMGQKALWUKE-HJNYFJLDSA-N -1 1 447.620 4.338 1 30 IIEFMM C=C1[C@@H](O)CCC(C)(C)[C@@H]1Cc1c([O-])c2c(O)cc(-c3ccc(O)c(O)c3)oc-2cc1=O ZINC000043016089 563116882 /nfs/dbraw/zinc/11/68/82/563116882.db2.gz OISBJOVEPZACQR-CVEARBPZSA-N -1 1 438.476 4.178 1 30 IIEFMM CC(C)=CC[C@]12C[C@@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-] ZINC000100783204 571839158 /nfs/dbraw/zinc/83/91/58/571839158.db2.gz KXYBBCKZQBTXQB-XOWTYJCDSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM CC(C)=CC[C@]12C[C@@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O ZINC000100783204 571839160 /nfs/dbraw/zinc/83/91/60/571839160.db2.gz KXYBBCKZQBTXQB-XOWTYJCDSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM Cc1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(=O)NC(C)(C)C)ccc1Cl ZINC000028710511 563062621 /nfs/dbraw/zinc/06/26/21/563062621.db2.gz UEOOJQOQWXAQAO-UHFFFAOYSA-N -1 1 441.893 4.340 1 30 IIEFMM Cc1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N=C([O-])NC(C)(C)C)ccc1Cl ZINC000028710511 563062623 /nfs/dbraw/zinc/06/26/23/563062623.db2.gz UEOOJQOQWXAQAO-UHFFFAOYSA-N -1 1 441.893 4.340 1 30 IIEFMM CCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000034354852 563086155 /nfs/dbraw/zinc/08/61/55/563086155.db2.gz LPYXRTXXLKVWKJ-UHFFFAOYSA-N -1 1 447.582 4.498 1 30 IIEFMM N#Cc1cnc2c(Cl)cc(NCc3nn[n-]n3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977426 563017197 /nfs/dbraw/zinc/01/71/97/563017197.db2.gz IPSFZCMYKQHAMQ-UHFFFAOYSA-N -1 1 429.246 4.421 1 30 IIEFMM C=CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1 ZINC000028003200 563049243 /nfs/dbraw/zinc/04/92/43/563049243.db2.gz XRJAXAKIACIPIF-BXKJMJEDSA-N -1 1 447.495 4.256 1 30 IIEFMM COc1cc(COC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000028463868 563055203 /nfs/dbraw/zinc/05/52/03/563055203.db2.gz FUMGOIKHESWHPT-UHFFFAOYSA-N -1 1 436.599 4.367 1 30 IIEFMM O=C(C[P@](=O)([O-])O)N(O)CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1 ZINC000040974123 563115134 /nfs/dbraw/zinc/11/51/34/563115134.db2.gz WJTDBJKLODQVOB-UHFFFAOYSA-N -1 1 434.212 4.114 1 30 IIEFMM CCCC[C@H](NC(=O)c1ccc(NCNCCCCS)cc1-c1ccccc1)C(=O)[O-] ZINC000040974981 563115190 /nfs/dbraw/zinc/11/51/90/563115190.db2.gz ADPORCLATFOQCV-QFIPXVFZSA-N -1 1 443.613 4.396 1 30 IIEFMM COc1cc([C@@H]2Oc3c(c(OC)cc([O-])c3C(=O)/C=C/c3ccccc3)C[C@H]2O)ccc1O ZINC000043063398 563117752 /nfs/dbraw/zinc/11/77/52/563117752.db2.gz DOVZXLLTBZQJDB-CTCXMXBXSA-N -1 1 448.471 4.048 1 30 IIEFMM CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1 ZINC000028710482 563062551 /nfs/dbraw/zinc/06/25/51/563062551.db2.gz CSRJBCMDBFIVFN-UHFFFAOYSA-N -1 1 427.866 4.031 1 30 IIEFMM CC(C)(C)NC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1 ZINC000028710482 563062552 /nfs/dbraw/zinc/06/25/52/563062552.db2.gz CSRJBCMDBFIVFN-UHFFFAOYSA-N -1 1 427.866 4.031 1 30 IIEFMM CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1 ZINC000038142572 563096111 /nfs/dbraw/zinc/09/61/11/563096111.db2.gz AIANCPCQGZTGKM-HXUWFJFHSA-N -1 1 437.500 4.314 1 30 IIEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2C(=O)C=Cc2ccccc2O)cc1 ZINC000073223090 563170791 /nfs/dbraw/zinc/17/07/91/563170791.db2.gz DVYBMLVVJMACNA-NTCAYCPXSA-N -1 1 436.489 4.312 1 30 IIEFMM Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccccc2C(=O)C=Cc2ccccc2O)cc1 ZINC000073223090 563170792 /nfs/dbraw/zinc/17/07/92/563170792.db2.gz DVYBMLVVJMACNA-NTCAYCPXSA-N -1 1 436.489 4.312 1 30 IIEFMM COC(=O)N([O-])[C@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028094979 563050416 /nfs/dbraw/zinc/05/04/16/563050416.db2.gz CKQXIUFNWJAPTG-OAHLLOKOSA-N -1 1 425.872 4.399 1 30 IIEFMM CCCCCCCC(=O)OCCCCCCC[C@H](CO[P@](=O)([O-])OC)NC(C)=O ZINC000036175933 563091442 /nfs/dbraw/zinc/09/14/42/563091442.db2.gz ZNAKWFCDWMFXIQ-LJQANCHMSA-N -1 1 437.514 4.499 1 30 IIEFMM Cc1ccc2sc(S(=O)(=O)N=C([O-])Nc3ncc(Br)s3)cc2c1 ZINC000045335429 563131310 /nfs/dbraw/zinc/13/13/10/563131310.db2.gz VUJCDWNPYWBSJU-UHFFFAOYSA-N -1 1 432.346 4.144 1 30 IIEFMM Cc1ccc2sc(S(=O)(=O)[N-]C(=O)Nc3ncc(Br)s3)cc2c1 ZINC000045335429 563131311 /nfs/dbraw/zinc/13/13/11/563131311.db2.gz VUJCDWNPYWBSJU-UHFFFAOYSA-N -1 1 432.346 4.144 1 30 IIEFMM C=CCN1C(=O)C(=Cc2cc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S ZINC000045336049 563131408 /nfs/dbraw/zinc/13/14/08/563131408.db2.gz RXZXFUMAZUBRES-UYRXBGFRSA-N -1 1 446.488 4.251 1 30 IIEFMM COc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])cc2)c(O)c1 ZINC000096913645 563197904 /nfs/dbraw/zinc/19/79/04/563197904.db2.gz GIOZZCCDQNROBV-ONNFQVAWSA-N -1 1 434.404 4.163 1 30 IIEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(C)cc1)C[C@H](C)CC2 ZINC000028565337 563057973 /nfs/dbraw/zinc/05/79/73/563057973.db2.gz WXBHDDCECOGPCJ-CYBMUJFWSA-N -1 1 436.555 4.073 1 30 IIEFMM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccc(C)cc1)C[C@H](C)CC2 ZINC000028565337 563057974 /nfs/dbraw/zinc/05/79/74/563057974.db2.gz WXBHDDCECOGPCJ-CYBMUJFWSA-N -1 1 436.555 4.073 1 30 IIEFMM O=C1c2[n-]c(-c3ccccn3)nc2C(=O)C(Nc2cccc(Br)c2)=C1Cl ZINC000040848362 563107794 /nfs/dbraw/zinc/10/77/94/563107794.db2.gz RAGPMXLJSAANMR-UHFFFAOYSA-N -1 1 429.661 4.176 1 30 IIEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(N)=O)cc1 ZINC000040919057 563112030 /nfs/dbraw/zinc/11/20/30/563112030.db2.gz OYEOYUQRRQBSEJ-UHFFFAOYSA-N -1 1 438.571 4.132 1 30 IIEFMM COc1cc([C@H]2Oc3c(c(OC)cc([O-])c3C(=O)/C=C/c3ccccc3)C[C@@H]2O)ccc1O ZINC000043063401 563117763 /nfs/dbraw/zinc/11/77/63/563117763.db2.gz DOVZXLLTBZQJDB-SKDKGQFXSA-N -1 1 448.471 4.048 1 30 IIEFMM COc1cc([C@H]2Oc3c(c(OC)cc([O-])c3C(=O)/C=C/c3ccccc3)C[C@H]2O)ccc1O ZINC000043063393 563117778 /nfs/dbraw/zinc/11/77/78/563117778.db2.gz DOVZXLLTBZQJDB-KZJNQIRTSA-N -1 1 448.471 4.048 1 30 IIEFMM Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000035827629 563090097 /nfs/dbraw/zinc/09/00/97/563090097.db2.gz YWXGCJWOIADHPX-UHFFFAOYSA-N -1 1 440.481 4.039 1 30 IIEFMM Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000035827629 563090099 /nfs/dbraw/zinc/09/00/99/563090099.db2.gz YWXGCJWOIADHPX-UHFFFAOYSA-N -1 1 440.481 4.039 1 30 IIEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2C(=O)C=Cc2ccc(O)cc2)cc1 ZINC000073223093 563170784 /nfs/dbraw/zinc/17/07/84/563170784.db2.gz BCFIKACSAFSIOE-XNTDXEJSSA-N -1 1 436.489 4.312 1 30 IIEFMM Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccccc2C(=O)C=Cc2ccc(O)cc2)cc1 ZINC000073223093 563170785 /nfs/dbraw/zinc/17/07/85/563170785.db2.gz BCFIKACSAFSIOE-XNTDXEJSSA-N -1 1 436.489 4.312 1 30 IIEFMM CC(C)=CCc1c([O-])cc2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4CO[C@@](CC=C(C)C)(C3=O)[C@@]14O2 ZINC000095589558 563189739 /nfs/dbraw/zinc/18/97/39/563189739.db2.gz ZMMPPBWNSJCZGR-PNNQTHCFSA-N -1 1 436.504 4.191 1 30 IIEFMM O=C(Cc1sc(NN=Cc2cccs2)nc1[O-])Nc1ccc(Cl)c(Cl)c1 ZINC000013142338 527145732 /nfs/dbraw/zinc/14/57/32/527145732.db2.gz DCHVGLNMLANBGA-YPPWBJDHSA-N -1 1 427.338 4.005 1 30 IIEFMM C=CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1 ZINC000028003205 563049303 /nfs/dbraw/zinc/04/93/03/563049303.db2.gz XRJAXAKIACIPIF-IRUYWQDXSA-N -1 1 447.495 4.256 1 30 IIEFMM COc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc(C#N)cc1Br ZINC000066076616 563157610 /nfs/dbraw/zinc/15/76/10/563157610.db2.gz QBHKKRFRXYNYNA-PXNMLYILSA-N -1 1 431.267 4.446 1 30 IIEFMM CC(C)=CCc1c([O-])cc(O)c2c1O[C@]13C(=C[C@@H]4C[C@H]1CO[C@@]3(CC=C(C)C)C4=O)C2=O ZINC000095586650 563189271 /nfs/dbraw/zinc/18/92/71/563189271.db2.gz QSJAAIXXDPZJDI-PNNQTHCFSA-N -1 1 436.504 4.191 1 30 IIEFMM COc1cc(/C=C/C(=O)c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)ccc1O ZINC000040872579 563109029 /nfs/dbraw/zinc/10/90/29/563109029.db2.gz YOCPOXVHSYJRHA-VZUCSPMQSA-N -1 1 427.453 4.237 1 30 IIEFMM CC(C)=CC[C@@]12C[C@@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2[O-] ZINC000100783206 571839079 /nfs/dbraw/zinc/83/90/79/571839079.db2.gz KXYBBCKZQBTXQB-TZPNTHKFSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM CC(C)=CC[C@@]12C[C@@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C([O-])=C(C(=O)C(C)C)C2=O ZINC000100783206 571839084 /nfs/dbraw/zinc/83/90/84/571839084.db2.gz KXYBBCKZQBTXQB-TZPNTHKFSA-N -1 1 432.557 4.330 1 30 endogenous,in-man IIEFMM CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1 ZINC000038142571 563096082 /nfs/dbraw/zinc/09/60/82/563096082.db2.gz AIANCPCQGZTGKM-FQEVSTJZSA-N -1 1 437.500 4.314 1 30 IIEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(C)cc1)C[C@@H](C)CC2 ZINC000028565335 563057977 /nfs/dbraw/zinc/05/79/77/563057977.db2.gz WXBHDDCECOGPCJ-ZDUSSCGKSA-N -1 1 436.555 4.073 1 30 IIEFMM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccc(C)cc1)C[C@@H](C)CC2 ZINC000028565335 563057978 /nfs/dbraw/zinc/05/79/78/563057978.db2.gz WXBHDDCECOGPCJ-ZDUSSCGKSA-N -1 1 436.555 4.073 1 30 IIEFMM N#Cc1ccc(OCCOc2ccc(CC3=C([O-])C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000040940476 563113589 /nfs/dbraw/zinc/11/35/89/563113589.db2.gz NTXGLWIREOPJKW-UHFFFAOYSA-N -1 1 425.440 4.450 1 30 IIEFMM CCc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(C#N)cc2)[n-]c1=O ZINC000072178111 563166178 /nfs/dbraw/zinc/16/61/78/563166178.db2.gz IEAATXBWLPYSSB-UHFFFAOYSA-N -1 1 444.560 4.132 1 30 IIEFMM C=CCO[C@@H]1O[C@H](Cn2c(=S)[n-]nc2-c2ccc(Cl)cc2)[C@H]2OC3(CCCC3)O[C@@H]12 ZINC000082153899 563173484 /nfs/dbraw/zinc/17/34/84/563173484.db2.gz ZRJBACOOYAQCAU-YWTNHNAXSA-N -1 1 449.960 4.243 1 30 IIEFMM O=C1c2[n-]c(-c3cccnc3)nc2C(=O)C(Nc2ccc(Br)cc2)=C1Cl ZINC000026153327 563029021 /nfs/dbraw/zinc/02/90/21/563029021.db2.gz UPJLKKVCNRNTRS-UHFFFAOYSA-N -1 1 429.661 4.176 1 30 IIEFMM O=C1c2nc(-c3ccccn3)[n-]c2C(=O)C(Cl)=C1Nc1ccc(Br)cc1 ZINC000026158894 563029141 /nfs/dbraw/zinc/02/91/41/563029141.db2.gz BNOQSONTVTUXRH-UHFFFAOYSA-N -1 1 429.661 4.176 1 30 IIEFMM CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1 ZINC000028710479 563062481 /nfs/dbraw/zinc/06/24/81/563062481.db2.gz MIDPYBHDAVRLGY-UHFFFAOYSA-N -1 1 441.893 4.423 1 30 IIEFMM CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl ZINC000028710472 563062460 /nfs/dbraw/zinc/06/24/60/563062460.db2.gz RACMNPDRNUNRGY-UHFFFAOYSA-N -1 1 427.866 4.031 1 30 IIEFMM CC(C)(C)NC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl ZINC000028710472 563062461 /nfs/dbraw/zinc/06/24/61/563062461.db2.gz RACMNPDRNUNRGY-UHFFFAOYSA-N -1 1 427.866 4.031 1 30 IIEFMM CCCCCNC([O-])=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1 ZINC000028710479 563062483 /nfs/dbraw/zinc/06/24/83/563062483.db2.gz MIDPYBHDAVRLGY-UHFFFAOYSA-N -1 1 441.893 4.423 1 30 IIEFMM