smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](Cc1cccc(OC[C@@H]2CCCN(C(=O)Cc3cccs3)C2)c1)C1CC[NH+](C)CC1 ZINC000012218706 523319386 /nfs/dbraw/zinc/31/93/86/523319386.db2.gz LTWNULRLJMUPSD-JOCHJYFZSA-N 2 2 455.668 4.134 10 0 JIAELP C[N@@H+](Cc1cccc(OC[C@@H]2CCCN(C(=O)Cc3cccs3)C2)c1)C1CC[NH+](C)CC1 ZINC000012218706 523319398 /nfs/dbraw/zinc/31/93/98/523319398.db2.gz LTWNULRLJMUPSD-JOCHJYFZSA-N 2 2 455.668 4.134 10 0 JIAELP COc1ccccc1[C@@H]1C[N@H+](CCNC(=O)c2ccccc2-c2[nH]cc[nH+]2)Cc2ccccc2O1 ZINC000011911542 555859380 /nfs/dbraw/zinc/85/93/80/555859380.db2.gz ISPVBEDKIXTWHK-SANMLTNESA-N 2 2 468.557 4.451 10 0 JIAELP COc1ccccc1[C@@H]1C[N@@H+](CCNC(=O)c2ccccc2-c2[nH]cc[nH+]2)Cc2ccccc2O1 ZINC000011911542 555859383 /nfs/dbraw/zinc/85/93/83/555859383.db2.gz ISPVBEDKIXTWHK-SANMLTNESA-N 2 2 468.557 4.451 10 0 JIAELP c1cncc(OC2CC[NH+](Cc3ccc4c(c3)C[N@@H+](Cc3ccc5c(c3)OCCO5)CCO4)CC2)c1 ZINC000011996359 562958311 /nfs/dbraw/zinc/95/83/11/562958311.db2.gz QAVQZWCEHKZKMB-UHFFFAOYSA-N 2 2 487.600 4.291 10 0 JIAELP c1cncc(OC2CC[NH+](Cc3ccc4c(c3)C[N@H+](Cc3ccc5c(c3)OCCO5)CCO4)CC2)c1 ZINC000011996359 562958313 /nfs/dbraw/zinc/95/83/13/562958313.db2.gz QAVQZWCEHKZKMB-UHFFFAOYSA-N 2 2 487.600 4.291 10 0 JIAELP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)C3CCC3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000012246811 523273319 /nfs/dbraw/zinc/27/33/19/523273319.db2.gz PSQIFNCNQCFATM-UHFFFAOYSA-N 2 2 472.633 4.190 10 0 JIAELP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)C3CCC3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000012246811 523273328 /nfs/dbraw/zinc/27/33/28/523273328.db2.gz PSQIFNCNQCFATM-UHFFFAOYSA-N 2 2 472.633 4.190 10 0 JIAELP O=C(NC1CC1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1C1CC[NH+](Cc2ccccc2)CC1 ZINC000014951564 527491045 /nfs/dbraw/zinc/49/10/45/527491045.db2.gz VUACKTFLZPDYAA-RPBOFIJWSA-N 2 2 453.627 4.304 10 0 JIAELP O=C(NC1CC1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1C1CC[NH+](Cc2ccccc2)CC1 ZINC000014951564 527491049 /nfs/dbraw/zinc/49/10/49/527491049.db2.gz VUACKTFLZPDYAA-RPBOFIJWSA-N 2 2 453.627 4.304 10 0 JIAELP c1[nH]c2ccccc2c1C[N@H+]1CCOc2ccc(CN3CC[NH+](Cc4ccccn4)CC3)cc2C1 ZINC000020542932 555806284 /nfs/dbraw/zinc/80/62/84/555806284.db2.gz QOXYQLFPFFQIEP-UHFFFAOYSA-N 2 2 467.617 4.275 10 0 JIAELP c1[nH]c2ccccc2c1C[N@@H+]1CCOc2ccc(CN3CC[NH+](Cc4ccccn4)CC3)cc2C1 ZINC000020542932 555806288 /nfs/dbraw/zinc/80/62/88/555806288.db2.gz QOXYQLFPFFQIEP-UHFFFAOYSA-N 2 2 467.617 4.275 10 0 JIAELP c1[nH]c2ccccc2c1C[N@H+]1CCOc2ccc(C[NH+]3CCN(Cc4ccccn4)CC3)cc2C1 ZINC000020542932 555806292 /nfs/dbraw/zinc/80/62/92/555806292.db2.gz QOXYQLFPFFQIEP-UHFFFAOYSA-N 2 2 467.617 4.275 10 0 JIAELP c1[nH]c2ccccc2c1C[N@@H+]1CCOc2ccc(C[NH+]3CCN(Cc4ccccn4)CC3)cc2C1 ZINC000020542932 555806295 /nfs/dbraw/zinc/80/62/95/555806295.db2.gz QOXYQLFPFFQIEP-UHFFFAOYSA-N 2 2 467.617 4.275 10 0 JIAELP Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@H](O)COc3ccccc3C)CC2)c1 ZINC000036340298 569763696 /nfs/dbraw/zinc/76/36/96/569763696.db2.gz LOHHPDIARLFBHI-SANMLTNESA-N 2 2 474.649 4.171 10 0 JIAELP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccco3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000020364086 523272634 /nfs/dbraw/zinc/27/26/34/523272634.db2.gz WGXNVBIRRXJOJC-UHFFFAOYSA-N 2 2 484.600 4.297 10 0 JIAELP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccco3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000020364086 523272645 /nfs/dbraw/zinc/27/26/45/523272645.db2.gz WGXNVBIRRXJOJC-UHFFFAOYSA-N 2 2 484.600 4.297 10 0 JIAELP COc1cc(C[NH2+]CC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876378 195236074 /nfs/dbraw/zinc/23/60/74/195236074.db2.gz IGXKGVWBMXHUTN-UHFFFAOYSA-N 2 2 478.214 4.015 10 0 JIAELP C[N@H+](Cc1cccc(OC[C@H]2CCCN(C(=O)Cc3cccs3)C2)c1)C1CC[NH+](C)CC1 ZINC000012218707 523318987 /nfs/dbraw/zinc/31/89/87/523318987.db2.gz LTWNULRLJMUPSD-QFIPXVFZSA-N 2 2 455.668 4.134 10 0 JIAELP C[N@@H+](Cc1cccc(OC[C@H]2CCCN(C(=O)Cc3cccs3)C2)c1)C1CC[NH+](C)CC1 ZINC000012218707 523318994 /nfs/dbraw/zinc/31/89/94/523318994.db2.gz LTWNULRLJMUPSD-QFIPXVFZSA-N 2 2 455.668 4.134 10 0 JIAELP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCc3c[nH]c[nH+]3)C[C@@H](c3ccccc3)N21 ZINC000020504041 523808567 /nfs/dbraw/zinc/80/85/67/523808567.db2.gz NQPHQSQBDBXDNM-JTMVAAEOSA-N 2 2 469.589 4.068 10 0 JIAELP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCc3c[nH+]c[nH]3)C[C@@H](c3ccccc3)N21 ZINC000020504041 523808572 /nfs/dbraw/zinc/80/85/72/523808572.db2.gz NQPHQSQBDBXDNM-JTMVAAEOSA-N 2 2 469.589 4.068 10 0 JIAELP C[C@H](CCNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1)[NH+]1CCCC1 ZINC000065002317 524190734 /nfs/dbraw/zinc/19/07/34/524190734.db2.gz UBFQFFGKWIFNSD-OAQYLSRUSA-N 2 2 475.612 4.305 10 0 JIAELP COc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)c1 ZINC000012039801 555892557 /nfs/dbraw/zinc/89/25/57/555892557.db2.gz WGJJPXHOIRPEOG-FJEQHEBYSA-N 2 2 459.634 4.155 10 0 JIAELP O=C(NCC[NH+]1CCCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002131 526308335 /nfs/dbraw/zinc/30/83/35/526308335.db2.gz GCOWMIHKBXDRFH-UHFFFAOYSA-N 2 2 478.040 4.431 10 0 JIAELP Clc1ccc(COc2ccc(C[NH2+]CCC[NH+]3CCOCC3)cc2Br)cc1 ZINC000020876419 195236142 /nfs/dbraw/zinc/23/61/42/195236142.db2.gz JWGXOSHEDZFNMX-UHFFFAOYSA-N 2 2 453.808 4.493 10 0 JIAELP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCc3c[nH]c[nH+]3)C[C@@H](c3ccccc3F)N21 ZINC000020504091 523808385 /nfs/dbraw/zinc/80/83/85/523808385.db2.gz KVICJBLFDNXICL-JPTIVFSVSA-N 2 2 487.579 4.207 10 0 biogenic JIAELP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CCc3c[nH+]c[nH]3)C[C@@H](c3ccccc3F)N21 ZINC000020504091 523808391 /nfs/dbraw/zinc/80/83/91/523808391.db2.gz KVICJBLFDNXICL-JPTIVFSVSA-N 2 2 487.579 4.207 10 0 biogenic JIAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3cccc(Cl)c3)C2)cc1 ZINC000015006867 555851605 /nfs/dbraw/zinc/85/16/05/555851605.db2.gz YXJWZOXWXHSILI-RPWUZVMVSA-N 2 2 474.070 4.248 10 0 JIAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3cccc(Cl)c3)C2)cc1 ZINC000015006867 555851608 /nfs/dbraw/zinc/85/16/08/555851608.db2.gz YXJWZOXWXHSILI-RPWUZVMVSA-N 2 2 474.070 4.248 10 0 JIAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3cccc(Cl)c3)C2)cc1 ZINC000015006867 555851612 /nfs/dbraw/zinc/85/16/12/555851612.db2.gz YXJWZOXWXHSILI-RPWUZVMVSA-N 2 2 474.070 4.248 10 0 JIAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3cccc(Cl)c3)C2)cc1 ZINC000015006867 555851615 /nfs/dbraw/zinc/85/16/15/555851615.db2.gz YXJWZOXWXHSILI-RPWUZVMVSA-N 2 2 474.070 4.248 10 0 JIAELP Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@@H](O)COc3ccccc3C)CC2)c1 ZINC000036340299 569763757 /nfs/dbraw/zinc/76/37/57/569763757.db2.gz LOHHPDIARLFBHI-AREMUKBSSA-N 2 2 474.649 4.171 10 0 JIAELP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873811 195235364 /nfs/dbraw/zinc/23/53/64/195235364.db2.gz NPLIRTBPGPZMGC-UHFFFAOYSA-N 2 2 463.416 4.157 10 0 JIAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCC2)CC1 ZINC000012213257 555943989 /nfs/dbraw/zinc/94/39/89/555943989.db2.gz FKJLCZOOMMWUEZ-RRPNLBNLSA-N 2 2 490.692 4.111 10 0 JIAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCC2)CC1 ZINC000012213257 555943992 /nfs/dbraw/zinc/94/39/92/555943992.db2.gz FKJLCZOOMMWUEZ-RRPNLBNLSA-N 2 2 490.692 4.111 10 0 JIAELP COc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CC[NH+](C)CC1 ZINC000040933091 563156715 /nfs/dbraw/zinc/15/67/15/563156715.db2.gz NFTNRGTUJZJZRI-UHFFFAOYSA-N 2 2 460.365 4.145 10 0 JIAELP CC(=O)N1CCC[C@@H]2[C@@H](C[C@H]3CCC(=O)[C@@]4(C[C@@H]5C[C@@H](C)C[C@H]6[C@@H]5C[C@@H]4C[N@@H+]6C)[NH2+]3)C[C@H](C)C[C@@H]21 ZINC000056871311 560083233 /nfs/dbraw/zinc/08/32/33/560083233.db2.gz DOAGKNAZGHOTJU-PALKDTOHSA-N 2 2 483.741 4.496 10 0 biogenic,in-vitro JIAELP CC(=O)N1CCC[C@@H]2[C@@H](C[C@H]3CCC(=O)[C@@]4(C[C@@H]5C[C@@H](C)C[C@H]6[C@@H]5C[C@@H]4C[N@H+]6C)[NH2+]3)C[C@H](C)C[C@@H]21 ZINC000056871311 560083234 /nfs/dbraw/zinc/08/32/34/560083234.db2.gz DOAGKNAZGHOTJU-PALKDTOHSA-N 2 2 483.741 4.496 10 0 biogenic,in-vitro JIAELP C[C@@H](CCNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1)[NH+]1CCCC1 ZINC000065002314 524496628 /nfs/dbraw/zinc/49/66/28/524496628.db2.gz UBFQFFGKWIFNSD-NRFANRHFSA-N 2 2 475.612 4.305 10 0 JIAELP COc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)c1 ZINC000012039796 555892657 /nfs/dbraw/zinc/89/26/57/555892657.db2.gz WGJJPXHOIRPEOG-VVBGSLPDSA-N 2 2 459.634 4.155 10 0 JIAELP CCc1cc(N(C)C2CCCCC2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)[nH+]1 ZINC000036038557 523787525 /nfs/dbraw/zinc/78/75/25/523787525.db2.gz DJHPIEFHOJPQQS-UHFFFAOYSA-N 2 2 455.672 4.392 10 0 JIAELP COc1ccccc1[C@H]1C[N@H+](CCNC(=O)c2ccccc2-c2[nH]cc[nH+]2)Cc2ccccc2O1 ZINC000011911543 555859348 /nfs/dbraw/zinc/85/93/48/555859348.db2.gz ISPVBEDKIXTWHK-AREMUKBSSA-N 2 2 468.557 4.451 10 0 JIAELP COc1ccccc1[C@H]1C[N@@H+](CCNC(=O)c2ccccc2-c2[nH]cc[nH+]2)Cc2ccccc2O1 ZINC000011911543 555859352 /nfs/dbraw/zinc/85/93/52/555859352.db2.gz ISPVBEDKIXTWHK-AREMUKBSSA-N 2 2 468.557 4.451 10 0 JIAELP C[NH+](C)[C@@H]1CC[N@H+](Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000015069558 555869489 /nfs/dbraw/zinc/86/94/89/555869489.db2.gz AFMZVCYDFHQLQU-BKMJKUGQSA-N 2 2 487.063 4.360 10 0 JIAELP C[NH+](C)[C@@H]1CC[N@@H+](Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000015069558 555869492 /nfs/dbraw/zinc/86/94/92/555869492.db2.gz AFMZVCYDFHQLQU-BKMJKUGQSA-N 2 2 487.063 4.360 10 0 JIAELP COc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(Cl)cc3Cl)c2cc1N1CC[NH+](C)CC1 ZINC000040919097 563156578 /nfs/dbraw/zinc/15/65/78/563156578.db2.gz UWMKTPGQKQFRHE-UHFFFAOYSA-N 2 2 460.365 4.145 10 0 JIAELP COc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CC[NH+](C)CC1 ZINC000040936093 563157913 /nfs/dbraw/zinc/15/79/13/563157913.db2.gz PSQLDJGYHSFWDB-UHFFFAOYSA-N 2 2 460.365 4.145 10 0 JIAELP