smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CNS(=O)(=O)c1ccc(NC(=C2C(=O)[N-]C(=S)NC2=O)[C@H](F)C(=O)OC)cc1 ZINC000010514342 1067243534 /nfs/dbraw/zinc/24/35/34/1067243534.db2.gz PURCJVKLYUHMRB-LBPRGKRZSA-N -1 1 488.475 -1.154 20 0 JAADMM COC(=O)CNS(=O)(=O)c1ccc(NC(=C2C(=O)[N-]C(=S)NC2=O)[C@@H](F)C(=O)OC)cc1 ZINC000010514347 1067243282 /nfs/dbraw/zinc/24/32/82/1067243282.db2.gz PURCJVKLYUHMRB-GFCCVEGCSA-N -1 1 488.475 -1.154 20 0 JAADMM Cn1cc(S(=O)(=O)[N-]Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)n(C)c1=O ZINC000014729121 1067098600 /nfs/dbraw/zinc/09/86/00/1067098600.db2.gz AUFDGNAQZXVYDY-UHFFFAOYSA-N -1 1 464.547 -1.355 20 0 JAADMM Cn1cc(S(=O)(=O)[N-]Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(C)c1=O ZINC000015332955 1067094233 /nfs/dbraw/zinc/09/42/33/1067094233.db2.gz SOXASXXLOXXVSC-UHFFFAOYSA-N -1 1 458.518 -1.417 20 0 JAADMM Cn1c2ncn(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3[O-])c2c(=O)n(C)c1=O ZINC000016492606 1067099471 /nfs/dbraw/zinc/09/94/71/1067099471.db2.gz RDHVTDODOPPSMM-UHFFFAOYSA-N -1 1 478.487 -1.201 20 0 JAADMM Cn1cc(S(=O)(=O)[N-]Cc2ccccc2CS(=O)(=O)N2CCOCC2)c(=O)n(C)c1=O ZINC000017522578 1067099386 /nfs/dbraw/zinc/09/93/86/1067099386.db2.gz GNGCSCQJRDNQNU-UHFFFAOYSA-N -1 1 472.545 -1.276 20 0 JAADMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000032018031 1067530611 /nfs/dbraw/zinc/53/06/11/1067530611.db2.gz PHDKXMKOWVZUFC-UHFFFAOYSA-N -1 1 484.579 -1.431 20 0 JAADMM Cn1cc(S(=O)(=O)[N-]CCS(=O)(=O)N2CCN(c3ccccn3)CC2)c(=O)n(C)c1=O ZINC000032439613 1067096266 /nfs/dbraw/zinc/09/62/66/1067096266.db2.gz XAPOEOAYQAHASF-UHFFFAOYSA-N -1 1 472.549 -2.091 20 0 JAADMM CCOC(=O)N1CCC(NC(=O)CCC[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1 ZINC000032474823 1067075423 /nfs/dbraw/zinc/07/54/23/1067075423.db2.gz CEURVRLETWUUCH-UHFFFAOYSA-N -1 1 459.525 -1.120 20 0 JAADMM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(F)c1 ZINC000115845884 1067020467 /nfs/dbraw/zinc/02/04/67/1067020467.db2.gz VLOFMRKIYFYJKK-UHFFFAOYSA-N -1 1 478.524 -1.111 20 0 JAADMM CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N-]S(C)(=O)=O)cc3F)CC2)CC1 ZINC000516330882 1067044186 /nfs/dbraw/zinc/04/41/86/1067044186.db2.gz CWLQLOSSTKBYND-UHFFFAOYSA-N -1 1 499.612 -1.004 20 0 JAADMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CN3CCN(S(N)(=O)=O)CC3)nc(=O)c12 ZINC000561496562 1067250970 /nfs/dbraw/zinc/25/09/70/1067250970.db2.gz RAMZPTFXMIFKRK-UHFFFAOYSA-N -1 1 459.506 -1.192 20 0 JAADMM Cn1cnc2c1c(=O)n(CC(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1[O-])c(=O)n2C ZINC000684885388 1067020048 /nfs/dbraw/zinc/02/00/48/1067020048.db2.gz MNGLNDKKISDRBB-UHFFFAOYSA-N -1 1 478.487 -1.201 20 0 JAADMM CC(C)[N@@H+](C)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12 ZINC001142590603 1067059696 /nfs/dbraw/zinc/05/96/96/1067059696.db2.gz IIWGNCHEZGGVBX-BDJLRTHQSA-N -1 1 484.560 -1.361 20 0 JAADMM CC(C)[N@H+](C)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12 ZINC001142590603 1067059681 /nfs/dbraw/zinc/05/96/81/1067059681.db2.gz IIWGNCHEZGGVBX-BDJLRTHQSA-N -1 1 484.560 -1.361 20 0 JAADMM CC(C)[N@@H+](C)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12 ZINC001142590603 1067059665 /nfs/dbraw/zinc/05/96/65/1067059665.db2.gz IIWGNCHEZGGVBX-BDJLRTHQSA-N -1 1 484.560 -1.361 20 0 JAADMM Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C3C[NH+](C)C3)[C@H]2SC1 ZINC001142605358 1067272957 /nfs/dbraw/zinc/27/29/57/1067272957.db2.gz XZSXTUFSCCERIJ-RFAUZJTJSA-N -1 1 468.517 -2.139 20 0 JAADMM Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C3CC[NH+](C)CC3)[C@H]2SC1 ZINC001143317214 1067275779 /nfs/dbraw/zinc/27/57/79/1067275779.db2.gz BQPOBFBMRJAXOK-PIGZYNQJSA-N -1 1 496.571 -1.359 20 0 JAADMM CN(CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)C(N)=[NH2+] ZINC001144149193 1067121632 /nfs/dbraw/zinc/12/16/32/1067121632.db2.gz IZNVHMDIQFJUNJ-AMIZOPFISA-N -1 1 484.520 -2.875 20 0 JAADMM Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3ncc4c(n3)C[NH2+]C4)[C@H]2SC1 ZINC001163076694 1067329747 /nfs/dbraw/zinc/32/97/47/1067329747.db2.gz AILPXZCRVUJBAL-MEBBXXQBSA-N -1 1 490.527 -1.312 20 0 JAADMM Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3ncnc4c3C[NH2+]C4)[C@H]2SC1 ZINC001163076886 1067329945 /nfs/dbraw/zinc/32/99/45/1067329945.db2.gz ICINIKLIPODDOD-QLJPJBMISA-N -1 1 490.527 -1.312 20 0 JAADMM Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3ncnc4c3C[NH2+]C4)[C@H]2SC1 ZINC001163076886 1067329936 /nfs/dbraw/zinc/32/99/36/1067329936.db2.gz ICINIKLIPODDOD-QLJPJBMISA-N -1 1 490.527 -1.312 20 0 JAADMM Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[nH+]c(N)n3)[C@H]2SC1 ZINC001163076969 1067330263 /nfs/dbraw/zinc/33/02/63/1067330263.db2.gz MLVAIWLJEMZOMP-AMIZOPFISA-N -1 1 464.489 -1.333 20 0 JAADMM Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[nH+]c(N)n3)[C@H]2SC1 ZINC001163076969 1067330254 /nfs/dbraw/zinc/33/02/54/1067330254.db2.gz MLVAIWLJEMZOMP-AMIZOPFISA-N -1 1 464.489 -1.333 20 0 JAADMM Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc(C[NH3+])ncn3)[C@H]2SC1 ZINC001163077755 1067330487 /nfs/dbraw/zinc/33/04/87/1067330487.db2.gz ZGILUZVZTVXVOR-MEBBXXQBSA-N -1 1 478.516 -1.456 20 0 JAADMM COc1ccc(CN2CC[C@@H](N[C@H]3[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]3O)CC2=O)cc1 ZINC001168914794 1067106288 /nfs/dbraw/zinc/10/62/88/1067106288.db2.gz MLRAGTDWRYKVOH-FJXKMDGLSA-N -1 1 476.504 -1.597 20 0 JAADMM COc1ccc(CN2CC[C@H](N[C@@H]3[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]3O)CC2=O)cc1 ZINC001168914795 1067106450 /nfs/dbraw/zinc/10/64/50/1067106450.db2.gz MLRAGTDWRYKVOH-RRXXBAPQSA-N -1 1 476.504 -1.597 20 0 JAADMM COc1ccc(CN2CC[C@@H](N[C@@H]3[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]3O)CC2=O)cc1 ZINC001168914796 1067106513 /nfs/dbraw/zinc/10/65/13/1067106513.db2.gz MLRAGTDWRYKVOH-SGVRORHPSA-N -1 1 476.504 -1.597 20 0 JAADMM COc1ccc(CN2CC[C@H](N[C@H]3[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]3O)CC2=O)cc1 ZINC001168914797 1067106405 /nfs/dbraw/zinc/10/64/05/1067106405.db2.gz MLRAGTDWRYKVOH-YFMJYDCTSA-N -1 1 476.504 -1.597 20 0 JAADMM NC(=O)[C@H](CO)Nc1ccc(I)c(-c2nn[n-]n2)c1S(N)(=O)=O ZINC001169329578 1067107429 /nfs/dbraw/zinc/10/74/29/1067107429.db2.gz XSDZRYZFBGXVGW-LURJTMIESA-N -1 1 453.222 -1.623 20 0 JAADMM NC(=O)[C@H](CO)Nc1ccc(I)c(-c2nnn[n-]2)c1S(N)(=O)=O ZINC001169329578 1067107415 /nfs/dbraw/zinc/10/74/15/1067107415.db2.gz XSDZRYZFBGXVGW-LURJTMIESA-N -1 1 453.222 -1.623 20 0 JAADMM NC(=O)[C@@H](CO)Nc1ccc(I)c(-c2nn[n-]n2)c1S(N)(=O)=O ZINC001169329579 1067107228 /nfs/dbraw/zinc/10/72/28/1067107228.db2.gz XSDZRYZFBGXVGW-ZCFIWIBFSA-N -1 1 453.222 -1.623 20 0 JAADMM NC(=O)[C@@H](CO)Nc1ccc(I)c(-c2nnn[n-]2)c1S(N)(=O)=O ZINC001169329579 1067107222 /nfs/dbraw/zinc/10/72/22/1067107222.db2.gz XSDZRYZFBGXVGW-ZCFIWIBFSA-N -1 1 453.222 -1.623 20 0 JAADMM CC(=O)N1CC[C@@H]([NH2+][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c(=O)[n-]n4C)CS[C@H]23)C1 ZINC001169535372 1067108131 /nfs/dbraw/zinc/10/81/31/1067108131.db2.gz UCPULWHCMLCOEO-GLKRBJQHSA-N -1 1 482.544 -1.607 20 0 JAADMM CC(=O)N1CC[C@H]([NH2+][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c(=O)[n-]n4C)CS[C@H]23)C1 ZINC001169535373 1067108407 /nfs/dbraw/zinc/10/84/07/1067108407.db2.gz UCPULWHCMLCOEO-LYOVBCGYSA-N -1 1 482.544 -1.607 20 0 JAADMM CC(=O)N1CCC[C@@H]([NH2+][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)C1 ZINC001169598858 1067108501 /nfs/dbraw/zinc/10/85/01/1067108501.db2.gz ZVAVFWGZBAVKSI-PSTGCABASA-N -1 1 496.571 -1.216 20 0 JAADMM CC(=O)N1CCC[C@@H]([NH2+][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c(=O)[n-]n4C)CS[C@H]23)C1 ZINC001169598858 1067108491 /nfs/dbraw/zinc/10/84/91/1067108491.db2.gz ZVAVFWGZBAVKSI-PSTGCABASA-N -1 1 496.571 -1.216 20 0 JAADMM CC(=O)N1CCC[C@H]([NH2+][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)C1 ZINC001169598859 1067108287 /nfs/dbraw/zinc/10/82/87/1067108287.db2.gz ZVAVFWGZBAVKSI-XWCIJXRUSA-N -1 1 496.571 -1.216 20 0 JAADMM CC(=O)N1CCC[C@H]([NH2+][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c(=O)[n-]n4C)CS[C@H]23)C1 ZINC001169598859 1067108279 /nfs/dbraw/zinc/10/82/79/1067108279.db2.gz ZVAVFWGZBAVKSI-XWCIJXRUSA-N -1 1 496.571 -1.216 20 0 JAADMM COC(=O)CNC(=O)CNc1ccc(I)c(-c2nn[n-]n2)c1S(N)(=O)=O ZINC001170950908 1067116815 /nfs/dbraw/zinc/11/68/15/1067116815.db2.gz ONBHLGRQURWOFF-UHFFFAOYSA-N -1 1 495.259 -1.180 20 0 JAADMM COC(=O)CNC(=O)CNc1ccc(I)c(-c2nnn[n-]2)c1S(N)(=O)=O ZINC001170950908 1067116806 /nfs/dbraw/zinc/11/68/06/1067116806.db2.gz ONBHLGRQURWOFF-UHFFFAOYSA-N -1 1 495.259 -1.180 20 0 JAADMM CCN1CC[C@H]([NH2+][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)CC1=O ZINC001172042252 1067146481 /nfs/dbraw/zinc/14/64/81/1067146481.db2.gz LFCVDVGFSKQVNE-GSDQYQHOSA-N -1 1 496.571 -1.216 20 0 JAADMM CCN1CC[C@H]([NH2+][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c(=O)[n-]n4C)CS[C@H]23)CC1=O ZINC001172042252 1067146475 /nfs/dbraw/zinc/14/64/75/1067146475.db2.gz LFCVDVGFSKQVNE-GSDQYQHOSA-N -1 1 496.571 -1.216 20 0 JAADMM CCN1CC[C@@H]([NH2+][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c([O-])nn4C)CS[C@H]23)CC1=O ZINC001172042253 1067146294 /nfs/dbraw/zinc/14/62/94/1067146294.db2.gz LFCVDVGFSKQVNE-ILMHXZGMSA-N -1 1 496.571 -1.216 20 0 JAADMM CCN1CC[C@@H]([NH2+][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(=O)c(=O)[n-]n4C)CS[C@H]23)CC1=O ZINC001172042253 1067146291 /nfs/dbraw/zinc/14/62/91/1067146291.db2.gz LFCVDVGFSKQVNE-ILMHXZGMSA-N -1 1 496.571 -1.216 20 0 JAADMM C[C@@H]1CC[C@H](N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)CN1C(=O)OC(C)(C)C ZINC001173058923 1067147400 /nfs/dbraw/zinc/14/74/00/1067147400.db2.gz IPNUDHBVBJCTKI-CCCRVJQASA-N -1 1 456.514 -1.009 20 0 JAADMM C[C@@H]1CC[C@H](N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)CN1C(=O)OC(C)(C)C ZINC001173058933 1067147502 /nfs/dbraw/zinc/14/75/02/1067147502.db2.gz IPNUDHBVBJCTKI-CVEQBJKISA-N -1 1 456.514 -1.009 20 0 JAADMM C[C@@H]1CC[C@@H](N[C@H]2[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O)CN1C(=O)OC(C)(C)C ZINC001173058936 1067147582 /nfs/dbraw/zinc/14/75/82/1067147582.db2.gz IPNUDHBVBJCTKI-GTJZFRISSA-N -1 1 456.514 -1.009 20 0 JAADMM C[C@@H]1CC[C@@H](N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]2O)CN1C(=O)OC(C)(C)C ZINC001173058937 1067147197 /nfs/dbraw/zinc/14/71/97/1067147197.db2.gz IPNUDHBVBJCTKI-HRJXPNSYSA-N -1 1 456.514 -1.009 20 0 JAADMM Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2NC(=O)Cc2nn[n-]n2)cc1 ZINC001176847461 1067151290 /nfs/dbraw/zinc/15/12/90/1067151290.db2.gz XGQGJFBSQZVNMK-BDQAWRDZSA-N -1 1 471.430 -1.387 20 0 JAADMM O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O)C1CCN(Cc2ccccn2)CC1 ZINC001177214149 1067151983 /nfs/dbraw/zinc/15/19/83/1067151983.db2.gz FMFVFDPUMCDYRF-HBPKQKSZSA-N -1 1 461.493 -1.963 20 0 JAADMM O=C(N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O)C1CCN(Cc2ccccn2)CC1 ZINC001177214150 1067151837 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