smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NS(C)(=O)=O)ccc1Nc1c2[nH]c3ccc(N[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3c2[nH+]c2ccccc21 ZINC000003925972 561686672 /nfs/dbraw/zinc/68/66/72/561686672.db2.gz CLJYZHCDEHGXHG-VUGKQVTMSA-N 1 1 609.661 2.205 1 5 KEBFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)CCOCCc1ccccc1[N+](=O)[O-])ccc2O ZINC000013524273 561717200 /nfs/dbraw/zinc/71/72/00/561717200.db2.gz JAKSDKYIJCDJGE-UHFFFAOYSA-N 1 1 509.606 2.400 1 5 KEBFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)CCCOCCc1ccc([N+](=O)[O-])cc1)ccc2O ZINC000013524300 561717184 /nfs/dbraw/zinc/71/71/84/561717184.db2.gz PWLLXGYWWAPLBH-UHFFFAOYSA-N 1 1 509.606 2.400 1 5 KEBFMO Cc1nc2c(c3ncnc(N4CC[NH+](CCc5ccc(F)c(F)c5)CC4)c3n2C)c(C(N)=O)c1[N+](=O)[O-] ZINC000013559685 561719625 /nfs/dbraw/zinc/71/96/25/561719625.db2.gz MWQKYTZABMLCGO-UHFFFAOYSA-N 1 1 510.505 2.475 1 5 KEBFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)N(C)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000028092721 561900192 /nfs/dbraw/zinc/90/01/92/561900192.db2.gz NFGGRYHGJDCCJO-OUYJLQGDSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)N(C)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000028092721 561900190 /nfs/dbraw/zinc/90/01/90/561900190.db2.gz NFGGRYHGJDCCJO-OUYJLQGDSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccc1[N+](=O)[O-])N(C)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000028109589 561902882 /nfs/dbraw/zinc/90/28/82/561902882.db2.gz CKUWJPPJPMTDLP-OUYJLQGDSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccc1[N+](=O)[O-])N(C)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000028109589 561902880 /nfs/dbraw/zinc/90/28/80/561902880.db2.gz CKUWJPPJPMTDLP-OUYJLQGDSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc([N+](=O)[O-])c1)N(C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000028109598 561902934 /nfs/dbraw/zinc/90/29/34/561902934.db2.gz OJDJHJLIFYVABJ-OUYJLQGDSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc([N+](=O)[O-])c1)N(C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000028109598 561902933 /nfs/dbraw/zinc/90/29/33/561902933.db2.gz OJDJHJLIFYVABJ-OUYJLQGDSA-N 1 1 526.502 2.064 1 5 KEBFMO Cc1c(C(N)=O)c2c3ncnc(N4CC[NH+](CCc5ccc(F)c(F)c5)CC4)c3n(C)c2nc1[N+](=O)[O-] ZINC000028526077 561931854 /nfs/dbraw/zinc/93/18/54/561931854.db2.gz NFRQURWJFZJKAH-UHFFFAOYSA-N 1 1 510.505 2.475 1 5 KEBFMO CC(C)[C@H](NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000028655475 561946511 /nfs/dbraw/zinc/94/65/11/561946511.db2.gz YAIUMCIHPDHOIT-DEMDXTDYSA-N 1 1 655.756 2.290 1 5 KEBFMO CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000028655479 561946523 /nfs/dbraw/zinc/94/65/23/561946523.db2.gz YAIUMCIHPDHOIT-JXSIFGCMSA-N 1 1 655.756 2.290 1 5 KEBFMO O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC[NH+]2CCOCC2)CCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000028711598 561952162 /nfs/dbraw/zinc/95/21/62/561952162.db2.gz LUELLRWATCISTE-RUZDIDTESA-N 1 1 551.644 2.203 1 5 KEBFMO C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(cccc3OS(C)(=O)=O)C[C@H]21 ZINC000028949867 561981144 /nfs/dbraw/zinc/98/11/44/561981144.db2.gz IUODROSXFMPOIL-YOSAUDMPSA-N 1 1 528.631 2.317 1 5 KEBFMO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4S(C)(=O)=O)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950397 561981392 /nfs/dbraw/zinc/98/13/92/561981392.db2.gz UAIKZGHSLDSXHH-YOSAUDMPSA-N 1 1 542.658 2.391 1 5 KEBFMO O=[N+]([O-])c1cccc(OCCC[NH+]2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000045283786 562660117 /nfs/dbraw/zinc/66/01/17/562660117.db2.gz GFPCNFJNKTTXDM-XMMPIXPASA-N 1 1 502.522 2.439 1 5 KEBFMO O=[N+]([O-])c1cccc(OCCC[NH+]2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000045283789 562660114 /nfs/dbraw/zinc/66/01/14/562660114.db2.gz GFPCNFJNKTTXDM-DEOSSOPVSA-N 1 1 502.522 2.439 1 5 KEBFMO O=[N+]([O-])c1ccc(OCCC[NH+]2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000045284826 562660149 /nfs/dbraw/zinc/66/01/49/562660149.db2.gz CXALGIQICHGXES-XMMPIXPASA-N 1 1 502.522 2.439 1 5 KEBFMO O=[N+]([O-])c1ccc(OCCC[NH+]2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000045284828 562660126 /nfs/dbraw/zinc/66/01/26/562660126.db2.gz CXALGIQICHGXES-DEOSSOPVSA-N 1 1 502.522 2.439 1 5 KEBFMO O=[N+]([O-])c1ccccc1OCCC[NH+]1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000045290786 562660332 /nfs/dbraw/zinc/66/03/32/562660332.db2.gz DEXLHGUJRFRTOF-XMMPIXPASA-N 1 1 502.522 2.439 1 5 KEBFMO O=[N+]([O-])c1ccccc1OCCC[NH+]1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000045290789 562660321 /nfs/dbraw/zinc/66/03/21/562660321.db2.gz DEXLHGUJRFRTOF-DEOSSOPVSA-N 1 1 502.522 2.439 1 5 KEBFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc([N+](=O)[O-])cc1)N(C)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000058537962 562698789 /nfs/dbraw/zinc/69/87/89/562698789.db2.gz NFGGRYHGJDCCJO-OTLGMJNYSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc([N+](=O)[O-])cc1)N(C)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000058537962 562698788 /nfs/dbraw/zinc/69/87/88/562698788.db2.gz NFGGRYHGJDCCJO-OTLGMJNYSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccccc1[N+](=O)[O-])N(C)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000058662613 562701451 /nfs/dbraw/zinc/70/14/51/562701451.db2.gz CKUWJPPJPMTDLP-OTLGMJNYSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccccc1[N+](=O)[O-])N(C)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000058662613 562701450 /nfs/dbraw/zinc/70/14/50/562701450.db2.gz CKUWJPPJPMTDLP-OTLGMJNYSA-N 1 1 526.502 2.064 1 5 KEBFMO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc(Br)c(OC)c([N+](=O)[O-])c5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073257594 562737040 /nfs/dbraw/zinc/73/70/40/562737040.db2.gz JAFZETPFHBUEMW-ACSXSLCXSA-N 1 1 580.432 2.312 1 5 KEBFMO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc(Br)c(OC)c([N+](=O)[O-])c5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073257594 562737039 /nfs/dbraw/zinc/73/70/39/562737039.db2.gz JAFZETPFHBUEMW-ACSXSLCXSA-N 1 1 580.432 2.312 1 5 KEBFMO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)N[C@@H]1C[N+]2([O-])CCC1CC2 ZINC000095610563 562784462 /nfs/dbraw/zinc/78/44/62/562784462.db2.gz CFQJOCYCVRMDEC-KSLVRGSLSA-N 1 1 802.008 2.027 1 5 KEBFMO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)N[C@H]1C[N+]2([O-])CCC1CC2 ZINC000095610564 562784467 /nfs/dbraw/zinc/78/44/67/562784467.db2.gz CFQJOCYCVRMDEC-QPONSAIBSA-N 1 1 802.008 2.027 1 5 KEBFMO Cc1cccc2nc3cccc(C(=O)NCCC[N@H+](C)CCCNc4n[n+]([O-])c5ccccc5[n+]4[O-])c3nc12 ZINC000100928672 562808540 /nfs/dbraw/zinc/80/85/40/562808540.db2.gz SKWKMSWTRWUAGT-UHFFFAOYSA-N 1 1 526.601 2.460 1 5 KEBFMO C[N@@H+](CCCNC(=O)c1cccc2nc3ccccc3nc21)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000100930308 562808542 /nfs/dbraw/zinc/80/85/42/562808542.db2.gz ABBOYNNIYCUFHP-UHFFFAOYSA-N 1 1 512.574 2.152 1 5 KEBFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc([N+](=O)[O-])cc1)N(C)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000136565040 562831189 /nfs/dbraw/zinc/83/11/89/562831189.db2.gz NFGGRYHGJDCCJO-YQXZIBMNSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc([N+](=O)[O-])cc1)N(C)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000136565040 562831188 /nfs/dbraw/zinc/83/11/88/562831188.db2.gz NFGGRYHGJDCCJO-YQXZIBMNSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)N(C)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000139422625 562832472 /nfs/dbraw/zinc/83/24/72/562832472.db2.gz OJDJHJLIFYVABJ-OTLGMJNYSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)N(C)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000139422625 562832471 /nfs/dbraw/zinc/83/24/71/562832471.db2.gz OJDJHJLIFYVABJ-OTLGMJNYSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)N(C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000139422741 562832497 /nfs/dbraw/zinc/83/24/97/562832497.db2.gz OJDJHJLIFYVABJ-YQXZIBMNSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)N(C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000139422741 562832496 /nfs/dbraw/zinc/83/24/96/562832496.db2.gz OJDJHJLIFYVABJ-YQXZIBMNSA-N 1 1 526.502 2.064 1 5 KEBFMO CN(C)CCn1c(=O)c2ccc(NCCCNc3ccc4c(=O)n(CC[NH+](C)C)c(=O)n5c6ccccc6c(=O)c3c45)c3c(=O)c4ccccc4n(c23)c1=O ZINC000150537410 562844002 /nfs/dbraw/zinc/84/40/02/562844002.db2.gz XGBDPTXJCVNIQI-UHFFFAOYSA-N 1 1 740.821 2.482 1 5 KEBFMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccccc1[N+](=O)[O-])N(C)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000195926585 562872424 /nfs/dbraw/zinc/87/24/24/562872424.db2.gz CKUWJPPJPMTDLP-YQXZIBMNSA-N 1 1 526.502 2.064 1 5 KEBFMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccccc1[N+](=O)[O-])N(C)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000195926585 562872423 /nfs/dbraw/zinc/87/24/23/562872423.db2.gz CKUWJPPJPMTDLP-YQXZIBMNSA-N 1 1 526.502 2.064 1 5 KEBFMO COc1ccccc1N1CC[NH+](C[C@H]2COC3(CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)O2)CC1 ZINC000299835178 562886759 /nfs/dbraw/zinc/88/67/59/562886759.db2.gz KTBIQCRMHWZGGG-NRFANRHFSA-N 1 1 532.619 2.322 1 5 KEBFMO COc1ccccc1N1CC[NH+](C[C@@H]2COC3(CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)O2)CC1 ZINC000299835180 562886787 /nfs/dbraw/zinc/88/67/87/562886787.db2.gz KTBIQCRMHWZGGG-OAQYLSRUSA-N 1 1 532.619 2.322 1 5 KEBFMO COc1ccccc1N1CC[NH+](C[C@H]2COC3(CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)O2)CC1 ZINC000299839484 562888237 /nfs/dbraw/zinc/88/82/37/562888237.db2.gz YGIDWKQNKMDZJW-NRFANRHFSA-N 1 1 532.619 2.322 1 5 KEBFMO COc1ccccc1N1CC[NH+](C[C@@H]2COC3(CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)O2)CC1 ZINC000299839485 562888216 /nfs/dbraw/zinc/88/82/16/562888216.db2.gz YGIDWKQNKMDZJW-OAQYLSRUSA-N 1 1 532.619 2.322 1 5 KEBFMO