smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CCC(=O)[O-])[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O ZINC000257426485 571859653 /nfs/dbraw/zinc/85/96/53/571859653.db2.gz GLUXWRYPXYKXKV-JQRRZHABSA-N -1 0 456.579 4.343 10 30 endogenous,in-man JIEERM C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000059336716 195397894 /nfs/dbraw/zinc/39/78/94/195397894.db2.gz BWEGFNLNINQSFA-YVLHZVERSA-N -1 0 485.334 4.306 10 30 JIEERM O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000015911002 527402899 /nfs/dbraw/zinc/40/28/99/527402899.db2.gz DOVSFZOVPSFJEO-REZTVBANSA-N -1 0 474.134 4.146 10 30 JIEERM C[C@H](CCC(=O)[O-])[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O ZINC000257426487 571859648 /nfs/dbraw/zinc/85/96/48/571859648.db2.gz GLUXWRYPXYKXKV-OQUISTGKSA-N -1 0 456.579 4.343 10 30 endogenous,in-man JIEERM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc3c(c2)OCO3)c(C)c1 ZINC000009097064 525298560 /nfs/dbraw/zinc/29/85/60/525298560.db2.gz YPJOIGWEGNCEHN-FSJBWODESA-N -1 0 468.491 4.187 10 30 JIEERM CC(=O)Nc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])cc1 ZINC000012649427 195075220 /nfs/dbraw/zinc/07/52/20/195075220.db2.gz OQGLBLJDRUMNGZ-YDZHTSKRSA-N -1 0 487.925 4.453 10 30 JIEERM CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N ZINC000059198538 195395134 /nfs/dbraw/zinc/39/51/34/195395134.db2.gz YCRVBCTWVVFWJQ-LFIBNONCSA-N -1 0 486.347 4.422 10 30 JIEERM COc1ccc(/N=C2/S/C(=C/c3cc(Br)ccc3OCC(=O)[O-])C(=O)N2C)cc1 ZINC000033294040 523467379 /nfs/dbraw/zinc/46/73/79/523467379.db2.gz JASJXSBTKIDXIK-OPZVMXLVSA-N -1 0 477.336 4.155 10 30 JIEERM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)n1 ZINC000000934389 562919579 /nfs/dbraw/zinc/91/95/79/562919579.db2.gz LTOCDNSKAMOTPF-SRZZPIQSSA-N -1 0 461.341 4.113 10 30 JIEERM C/N=C1\S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1 ZINC000033738501 518573020 /nfs/dbraw/zinc/57/30/20/518573020.db2.gz KYKQBBYYYKKFAJ-ZLVLUESYSA-N -1 0 483.880 4.016 10 30 JIEERM O=S(=O)([O-])C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000059077774 195387129 /nfs/dbraw/zinc/38/71/29/195387129.db2.gz AGFWEBMALSMQMX-UHFFFAOYSA-N -1 0 462.130 4.001 10 30 JIEERM CCOc1cc(/C=N\N=C2/NC(=O)[C@H](CC(=O)[O-])S2)ccc1OCc1ccc(Cl)cc1Cl ZINC000033431412 520647665 /nfs/dbraw/zinc/64/76/65/520647665.db2.gz KTHJULAPAWMBGF-KMJOYYLWSA-N -1 0 496.372 4.367 10 30 JIEERM COc1ccc(CN(Cc2ccccc2)C(=O)N=S(=O)([O-])c2ccc(C)cc2)cc1OC ZINC000020368262 524014035 /nfs/dbraw/zinc/01/40/35/524014035.db2.gz UCJGJCOKZXPLFN-UHFFFAOYSA-N -1 0 454.548 4.317 10 30 JIEERM CCc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)cc1 ZINC000000944513 562919541 /nfs/dbraw/zinc/91/95/41/562919541.db2.gz RYVRPCQNGCQISY-HPNDGRJYSA-N -1 0 460.511 4.318 10 30 JIEERM O=C([O-])c1ccccc1CN=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000012562853 562960686 /nfs/dbraw/zinc/96/06/86/562960686.db2.gz CSIOWXUKUPDZOW-WSDLNYQXSA-N -1 0 474.882 4.193 10 30 JIEERM CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])S2)cc1 ZINC000004482507 194390937 /nfs/dbraw/zinc/39/09/37/194390937.db2.gz QRBIAFKYJNLEBR-NVNXTCNLSA-N -1 0 464.297 4.353 10 30 JIEERM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000102704271 130249729 /nfs/dbraw/zinc/24/97/29/130249729.db2.gz QSEFQENQHRDETN-VFJWVMJUSA-N -1 0 476.485 4.185 10 30 JIEERM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC(=O)OC ZINC000033411606 519125604 /nfs/dbraw/zinc/12/56/04/519125604.db2.gz RMTWUBJBQIKHLL-WQRHYEAKSA-N -1 0 484.892 4.136 10 30 JIEERM COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000033286213 522006635 /nfs/dbraw/zinc/00/66/35/522006635.db2.gz GDELURXDWOVYLW-YUMHPJSZSA-N -1 0 490.537 4.438 10 30 JIEERM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC=CCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000009183517 524644130 /nfs/dbraw/zinc/64/41/30/524644130.db2.gz YLDWEHIXIVHXFW-QLBRXNFHSA-N -1 0 497.489 4.424 10 30 JIEERM N#Cc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])cc1 ZINC000009443019 526585542 /nfs/dbraw/zinc/58/55/42/526585542.db2.gz VCMWWYDMBNKAIL-YDZHTSKRSA-N -1 0 455.883 4.367 10 30 JIEERM COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000001170144 194059345 /nfs/dbraw/zinc/05/93/45/194059345.db2.gz YIIODEPKQJSUSX-JVWAILMASA-N -1 0 490.537 4.438 10 30 JIEERM C[C@H](CCC(=O)[O-])[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O ZINC000257426484 571859703 /nfs/dbraw/zinc/85/97/03/571859703.db2.gz GLUXWRYPXYKXKV-AKMNJFNRSA-N -1 0 456.579 4.343 10 30 endogenous,in-man JIEERM Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccc(C(=O)[O-])cc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000009716594 525300235 /nfs/dbraw/zinc/30/02/35/525300235.db2.gz PNASEOWTQKADAQ-YDZHTSKRSA-N -1 0 468.491 4.157 10 30 JIEERM CC1(C)O[C@H]2O[C@@H](/C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=N/[O-])[C@@H](O)[C@H]2O1 ZINC000077302898 520612428 /nfs/dbraw/zinc/61/24/28/520612428.db2.gz ONHIYYOVUQIOHV-OTDSNXSLSA-N -1 0 475.541 4.063 10 30 in-vitro JIEERM C=C(CCC(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000255196226 570106350 /nfs/dbraw/zinc/10/63/50/570106350.db2.gz APMICFQMLNFXRZ-LIFSRMHQSA-N -1 0 456.579 4.055 10 30 JIEERM CN(C)c1ccc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Br ZINC000033551994 522132486 /nfs/dbraw/zinc/13/24/86/522132486.db2.gz KZRMEPNZNLCERV-OPZVMXLVSA-N -1 0 460.353 4.447 10 30 JIEERM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102910658 130386157 /nfs/dbraw/zinc/38/61/57/130386157.db2.gz DAIHQVAUVNDOQR-RKKARLDVSA-N -1 0 476.485 4.183 10 30 JIEERM C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1OCC ZINC000033385677 518321288 /nfs/dbraw/zinc/32/12/88/518321288.db2.gz PFPUYNISDZTKCB-BOPFTXTBSA-N -1 0 469.291 4.367 10 30 JIEERM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccc(C#N)cc2)cc1 ZINC000009335527 524689401 /nfs/dbraw/zinc/68/94/01/524689401.db2.gz YIOONQJCVXHYDQ-BUVRLJJBSA-N -1 0 465.491 4.112 10 30 JIEERM CS(C)=NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000020275144 525285390 /nfs/dbraw/zinc/28/53/90/525285390.db2.gz UMCLNXVLORXOQA-GIJQJNRQSA-N -1 0 494.230 4.418 10 30 JIEERM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccccc2OC(F)F)c([N+](=O)[O-])c1 ZINC000009097213 524646588 /nfs/dbraw/zinc/64/65/88/524646588.db2.gz YXNFEILBQVBZPO-ZMOGYAJESA-N -1 0 492.460 4.452 10 30 JIEERM CN1C(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000016189424 556128307 /nfs/dbraw/zinc/12/83/07/556128307.db2.gz SHWATOGGQGPODD-HNDCDSQRSA-N -1 0 462.281 4.289 10 30 JIEERM CCCCCCCCCc1ccc(OCCOCCOCCOCCOS(=O)(=O)[O-])cc1 ZINC000095680701 129919172 /nfs/dbraw/zinc/91/91/72/129919172.db2.gz JYUQOKPBOVCAMU-UHFFFAOYSA-N -1 0 476.632 4.228 10 30 JIEERM COc1cc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Br)c1OC ZINC000033293520 521952660 /nfs/dbraw/zinc/95/26/60/521952660.db2.gz PMVZWCIUXXXCMA-CTECHQGRSA-N -1 0 477.336 4.398 10 30 JIEERM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(c4ccc(F)cc4)CC3)C2=O)c1OC ZINC000041585610 525769071 /nfs/dbraw/zinc/76/90/71/525769071.db2.gz YIIUDOKFCDOGIS-XYGWBWBKSA-N -1 0 490.531 4.487 10 30 JIEERM C=CCc1ccccc1Oc1cc(F)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1 ZINC000003173106 194234461 /nfs/dbraw/zinc/23/44/61/194234461.db2.gz PDKMZQGLQCDPMJ-UHFFFAOYSA-N -1 0 462.890 4.300 10 30 JIEERM COc1ccc(/N=C2/S/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000033294054 523465775 /nfs/dbraw/zinc/46/57/75/523465775.db2.gz MGARDUTWICHTPU-DEVVXDGISA-N -1 0 462.911 4.054 10 30 JIEERM Cc1ccc(CNC(=O)CCc2nnc(C(=O)[N-]c3nnc(-c4ccccc4)s3)s2)cc1 ZINC000033116079 524500024 /nfs/dbraw/zinc/50/00/24/524500024.db2.gz GRLBYXJORZCSGL-UHFFFAOYSA-N -1 0 464.576 4.250 10 30 JIEERM CCOc1cc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OCc1ccc(Cl)cc1Cl ZINC000033431410 520647207 /nfs/dbraw/zinc/64/72/07/520647207.db2.gz KTHJULAPAWMBGF-QCMWWNKMSA-N -1 0 496.372 4.367 10 30 JIEERM N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)[O-])C1=O ZINC000033670427 526737188 /nfs/dbraw/zinc/73/71/88/526737188.db2.gz MFIYGXFQQZDXGZ-IUXPMGMMSA-N -1 0 473.304 4.021 10 30 JIEERM COc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(I)cc(C)c2O)c1 ZINC000048555434 569846607 /nfs/dbraw/zinc/84/66/07/569846607.db2.gz HIORHKPIRACOGG-DJKKODMXSA-N -1 0 466.304 4.117 10 30 JIEERM CC1(C)O[C@H]2O[C@@H](/C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=N/[O-])[C@@H](O)[C@@H]2O1 ZINC000077302896 520612829 /nfs/dbraw/zinc/61/28/29/520612829.db2.gz ONHIYYOVUQIOHV-QFQKSSAESA-N -1 0 475.541 4.063 10 30 in-vitro JIEERM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccc(C#N)cc2)c([N+](=O)[O-])c1 ZINC000009140141 524644500 /nfs/dbraw/zinc/64/45/00/524644500.db2.gz DWAYRSOJOFPTDN-BUVRLJJBSA-N -1 0 465.491 4.112 10 30 JIEERM O=C([O-])c1ccc(OC(=O)[C@](F)(N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)C(F)(F)F)cc1 ZINC000105936004 195449978 /nfs/dbraw/zinc/44/99/78/195449978.db2.gz ZXVJJTHIVDCZCP-VIFPVBQESA-N -1 0 495.172 4.222 10 30 JIEERM C#CCOc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000033349167 518315709 /nfs/dbraw/zinc/31/57/09/518315709.db2.gz AFYOKAFVQWRUNB-XNJQSHTLSA-N -1 0 456.907 4.293 10 30 JIEERM C#CCOc1cc(Br)c(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000033395301 518317505 /nfs/dbraw/zinc/31/75/05/518317505.db2.gz JDPSUNWXKHKEKU-YBEGLDIGSA-N -1 0 469.291 4.285 10 30 JIEERM O=C([O-])c1ccc(OC(=O)[C@@](F)(N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)C(F)(F)F)cc1 ZINC000105936007 569853564 /nfs/dbraw/zinc/85/35/64/569853564.db2.gz ZXVJJTHIVDCZCP-SECBINFHSA-N -1 0 495.172 4.222 10 30 JIEERM C[C@H](CCC(=O)[O-])[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O ZINC000257426486 571859658 /nfs/dbraw/zinc/85/96/58/571859658.db2.gz GLUXWRYPXYKXKV-KJTUNZCZSA-N -1 0 456.579 4.343 10 30 endogenous,in-man JIEERM CCOc1ccc(/N=C2/S/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2CC)cc1 ZINC000033293830 520858862 /nfs/dbraw/zinc/85/88/62/520858862.db2.gz BLIBGBYZIDSJAD-QVAAVVQOSA-N -1 0 456.520 4.181 10 30 JIEERM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000102704278 130249792 /nfs/dbraw/zinc/24/97/92/130249792.db2.gz QSEFQENQHRDETN-RKKARLDVSA-N -1 0 476.485 4.185 10 30 JIEERM COc1cc(/C=C2/S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc(OC)c1OC ZINC000033293889 521952465 /nfs/dbraw/zinc/95/24/65/521952465.db2.gz SFSBMZQXDJOBRE-PQNFAKOASA-N -1 0 462.911 4.298 10 30 JIEERM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102910660 130386132 /nfs/dbraw/zinc/38/61/32/130386132.db2.gz DAIHQVAUVNDOQR-VFJWVMJUSA-N -1 0 476.485 4.183 10 30 JIEERM O=[N+]([O-])c1ccccc1CN=Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000009442980 527397911 /nfs/dbraw/zinc/39/79/11/527397911.db2.gz PFYBUJYEQLSAGB-CIAFOILYSA-N -1 0 475.870 4.403 10 30 JIEERM