smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[N@H+]2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1Cn1ccnc1 ZINC000257316512 570143563 /nfs/dbraw/zinc/14/35/63/570143563.db2.gz VFXFBGYYRZZXJT-HSZRJFAPSA-N 2 1 483.620 4.238 40 0 JIABMP Cc1cccnc1C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257321453 570144818 /nfs/dbraw/zinc/14/48/18/570144818.db2.gz WBSSASIXQMWENC-MHZLTWQESA-N 2 1 485.072 4.177 40 0 JIABMP Cc1cccnc1C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257321453 570144820 /nfs/dbraw/zinc/14/48/20/570144820.db2.gz WBSSASIXQMWENC-MHZLTWQESA-N 2 1 485.072 4.177 40 0 JIABMP CC(=O)N1CCN([C@H]2CC[N@@H+](Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]2O)CC1 ZINC000257209530 570110806 /nfs/dbraw/zinc/11/08/06/570110806.db2.gz BQTKTHAFFKVPNU-NSOVKSMOSA-N 2 1 493.692 4.053 40 0 JIABMP C[NH+](C)CCCNC(=O)c1ccc(-c2c[nH]nc2[C@H]2CCC[N@@H+](CCOCc3ccccc3)C2)cc1 ZINC000257296737 570137463 /nfs/dbraw/zinc/13/74/63/570137463.db2.gz REELFNBAIMDWNW-SANMLTNESA-N 2 1 489.664 4.154 40 0 JIABMP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CC2CCCCC2)on1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015673669 555932972 /nfs/dbraw/zinc/93/29/72/555932972.db2.gz WVATWFNFEUOMKG-UIOOFZCWSA-N 2 1 478.681 4.300 40 0 biogenic,in-vitro JIABMP CCc1[nH+]ccn1CCOc1ccc(C[NH+]2CCC(O)(COc3ccccc3F)CC2)cc1OC ZINC000257250353 570123315 /nfs/dbraw/zinc/12/33/15/570123315.db2.gz JMESASKJMPANMI-UHFFFAOYSA-N 2 1 483.584 4.078 40 0 JIABMP COc1ccc(C[NH+](C)C)cc1C[N@H+]1CCC[C@H](c2cc(N(C)C)nc(-c3cccnc3)n2)C1 ZINC000257259833 570126325 /nfs/dbraw/zinc/12/63/25/570126325.db2.gz LAGKFNOYVRIUNZ-QFIPXVFZSA-N 2 1 460.626 4.054 40 0 JIABMP Cc1cccnc1C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257321452 570144797 /nfs/dbraw/zinc/14/47/97/570144797.db2.gz WBSSASIXQMWENC-HHHXNRCGSA-N 2 1 485.072 4.177 40 0 JIABMP Cc1cccnc1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257321452 570144798 /nfs/dbraw/zinc/14/47/98/570144798.db2.gz WBSSASIXQMWENC-HHHXNRCGSA-N 2 1 485.072 4.177 40 0 JIABMP Cc1cccc(OC[C@]2(O)COCC[N@H+](Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)c1 ZINC000257237441 570119348 /nfs/dbraw/zinc/11/93/48/570119348.db2.gz HGMCTDPGHRUCLJ-MUUNZHRXSA-N 2 1 479.621 4.036 40 0 JIABMP Cc1cccc(OC[C@]2(O)COCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)c1 ZINC000257237441 570119350 /nfs/dbraw/zinc/11/93/50/570119350.db2.gz HGMCTDPGHRUCLJ-MUUNZHRXSA-N 2 1 479.621 4.036 40 0 JIABMP CCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(CC[NH+]4CCC(CC)CC4)CC3)C2=O)cc1 ZINC000015080420 555872298 /nfs/dbraw/zinc/87/22/98/555872298.db2.gz JIRJJKJMIGSPJU-VWLOTQADSA-N 2 1 455.643 4.331 40 0 JIABMP CC[NH+](CC)CCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCC[N@H+]1CC ZINC000012635760 195067305 /nfs/dbraw/zinc/06/73/05/195067305.db2.gz PWGCZGYGPDQAED-XMMPIXPASA-N 2 1 485.742 4.038 40 0 JIABMP Cc1nccn1Cc1cccc(C(=O)N2CC[N@H+](C)C[C@H](Cc3cccc4cccnc43)C2)c1 ZINC000257268455 570129078 /nfs/dbraw/zinc/12/90/78/570129078.db2.gz MLSRXYFRBIASBQ-QHCPKHFHSA-N 2 1 453.590 4.035 40 0 JIABMP Cc1[nH+]ccn1Cc1cccc(C(=O)N2CC[N@H+](C)C[C@H](Cc3cccc4cccnc43)C2)c1 ZINC000257268455 570129082 /nfs/dbraw/zinc/12/90/82/570129082.db2.gz MLSRXYFRBIASBQ-QHCPKHFHSA-N 2 1 453.590 4.035 40 0 JIABMP COCCNc1nc([C@@H]2CCC[N@@H+](CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)cc2ccccc21 ZINC000257316050 570143294 /nfs/dbraw/zinc/14/32/94/570143294.db2.gz VDXLSUHWUBQQPB-OAQYLSRUSA-N 2 1 486.620 4.306 40 0 JIABMP CCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(CC[NH+]4CCC(CC)CC4)CC3)C2=O)cc1 ZINC000096900168 569743474 /nfs/dbraw/zinc/74/34/74/569743474.db2.gz JIRJJKJMIGSPJU-RUZDIDTESA-N 2 1 455.643 4.331 40 0 JIABMP CCc1[nH+]ccn1CCCOc1cccc(C[NH+]2CCC(O)(COc3ccc(F)cc3)CC2)c1 ZINC000257215006 570112564 /nfs/dbraw/zinc/11/25/64/570112564.db2.gz COGYVJHIPLUJNL-UHFFFAOYSA-N 2 1 467.585 4.460 40 0 JIABMP Cc1nccn1Cc1ccccc1C(=O)N1CC[N@H+](C)C[C@@H](Cc2ccc3ncccc3c2)C1 ZINC000257307897 570140664 /nfs/dbraw/zinc/14/06/64/570140664.db2.gz TUOPUJFPFKTBHD-HSZRJFAPSA-N 2 1 453.590 4.035 40 0 JIABMP Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CC[N@@H+](C)C[C@@H](Cc2ccc3ncccc3c2)C1 ZINC000257307897 570140665 /nfs/dbraw/zinc/14/06/65/570140665.db2.gz TUOPUJFPFKTBHD-HSZRJFAPSA-N 2 1 453.590 4.035 40 0 JIABMP Cn1ccnc1COc1ccc(C[NH2+][C@@H]2CCC[C@H]3[N@@H+](C)[C@@H](c4ccccc4)C[C@@]3(C)[C@H]2O)cc1 ZINC000257336081 570149353 /nfs/dbraw/zinc/14/93/53/570149353.db2.gz YNBMFJHRYLGLSO-BKWZJQIBSA-N 2 1 474.649 4.454 40 0 JIABMP COc1cccc(C[NH+]2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)c1OC ZINC000222015438 569883831 /nfs/dbraw/zinc/88/38/31/569883831.db2.gz UBNJDIBVFZKRNR-OFNKIYASSA-N 2 1 455.574 4.014 40 0 JIABMP Cc1nc2ccc(NC(=O)C[N@@H+]3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccc(F)cc3)cc2[nH]1 ZINC000257249210 570122861 /nfs/dbraw/zinc/12/28/61/570122861.db2.gz JHHMKTDUDWSKDC-IGKIAQTJSA-N 2 1 477.584 4.385 40 0 JIABMP Cc1nc2ccc(NC(=O)C[N@H+]3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccc(F)cc3)cc2[nH]1 ZINC000257249210 570122862 /nfs/dbraw/zinc/12/28/62/570122862.db2.gz JHHMKTDUDWSKDC-IGKIAQTJSA-N 2 1 477.584 4.385 40 0 JIABMP O=C1O[C@@]2(CC[N@@H+](Cc3ccccc3OCC[NH+]3CCCC3)C2)CN1c1ccc(Cl)cc1 ZINC000257253762 570124380 /nfs/dbraw/zinc/12/43/80/570124380.db2.gz KAEYCKGIZYEPCR-RUZDIDTESA-N 2 1 455.986 4.416 40 0 JIABMP COc1ccc(C[NH+](C)C)cc1C[N@H+]1CCC[C@@H](c2cc(N(C)C)nc(-c3cccnc3)n2)C1 ZINC000257259832 570126263 /nfs/dbraw/zinc/12/62/63/570126263.db2.gz LAGKFNOYVRIUNZ-JOCHJYFZSA-N 2 1 460.626 4.054 40 0 JIABMP COc1ccc(C[N@H+]2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1Cn1ccnc1 ZINC000257316513 570143551 /nfs/dbraw/zinc/14/35/51/570143551.db2.gz VFXFBGYYRZZXJT-QHCPKHFHSA-N 2 1 483.620 4.238 40 0 JIABMP Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CC[N@@H+](C)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257259079 570126000 /nfs/dbraw/zinc/12/60/00/570126000.db2.gz KWTITHZNCBROID-JOCHJYFZSA-N 2 1 453.590 4.035 40 0 JIABMP Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CC[N@H+](C)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257259079 570126001 /nfs/dbraw/zinc/12/60/01/570126001.db2.gz KWTITHZNCBROID-JOCHJYFZSA-N 2 1 453.590 4.035 40 0 JIABMP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000038831746 569808638 /nfs/dbraw/zinc/80/86/38/569808638.db2.gz XGBLGIUZJHEFFW-UHFFFAOYSA-N 2 1 455.602 4.007 40 0 JIABMP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000038831746 569808639 /nfs/dbraw/zinc/80/86/39/569808639.db2.gz XGBLGIUZJHEFFW-UHFFFAOYSA-N 2 1 455.602 4.007 40 0 JIABMP COc1ccc(C[N@H+]2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1C[NH+](C)C ZINC000257234130 570118295 /nfs/dbraw/zinc/11/82/95/570118295.db2.gz GSGXCBFMTCPJLO-QFIPXVFZSA-N 2 1 460.626 4.054 40 0 JIABMP C[NH+](C)CC1(c2cccc(Nc3ccc(F)cn3)n2)CC[NH+](CC(=O)Nc2ccccc2F)CC1 ZINC000257303001 570139389 /nfs/dbraw/zinc/13/93/89/570139389.db2.gz SFJNHIDNGOYMOP-UHFFFAOYSA-N 2 1 480.563 4.032 40 0 JIABMP C[NH+](C)CCCNC(=O)c1ccc(-c2c[nH]nc2[C@@H]2CCC[N@@H+](CCOCc3ccccc3)C2)cc1 ZINC000257296736 570137469 /nfs/dbraw/zinc/13/74/69/570137469.db2.gz REELFNBAIMDWNW-AREMUKBSSA-N 2 1 489.664 4.154 40 0 JIABMP Cc1nccn1Cc1cccc(C(=O)N2CC[N@H+](C)C[C@@H](Cc3cccc4cccnc43)C2)c1 ZINC000257268454 570129062 /nfs/dbraw/zinc/12/90/62/570129062.db2.gz MLSRXYFRBIASBQ-HSZRJFAPSA-N 2 1 453.590 4.035 40 0 JIABMP Cc1[nH+]ccn1Cc1cccc(C(=O)N2CC[N@H+](C)C[C@@H](Cc3cccc4cccnc43)C2)c1 ZINC000257268454 570129066 /nfs/dbraw/zinc/12/90/66/570129066.db2.gz MLSRXYFRBIASBQ-HSZRJFAPSA-N 2 1 453.590 4.035 40 0 JIABMP O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](CC2CCCCC2)C1 ZINC000020503641 527449531 /nfs/dbraw/zinc/44/95/31/527449531.db2.gz ZNTAREZEMYPAPG-UKILVPOCSA-N 2 1 461.650 4.347 40 0 biogenic,in-vitro JIABMP COc1cc(C[NH2+][C@@H]2CCC[C@H]3[N@@H+](C)[C@@H](c4ccccc4)C[C@@]3(C)[C@H]2O)ccc1OCC[NH+](C)C ZINC000257270844 570129922 /nfs/dbraw/zinc/12/99/22/570129922.db2.gz MVWJDUMZROBZJS-UEKYOSKPSA-N 3 1 481.681 4.090 40 0 JIABMP COc1ccccc1-c1ccccc1C[N@H+]1C[C@]2(NC(C)=O)C[NH2+]CC[C@@H]2[C@H]1c1ccccc1 ZINC000257317529 570143823 /nfs/dbraw/zinc/14/38/23/570143823.db2.gz VKDBGHXVAOSZMZ-CRXYYGHGSA-N 2 1 455.602 4.404 40 0 JIABMP COc1cccc(C[NH+]2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)c1OC ZINC000222015506 569883825 /nfs/dbraw/zinc/88/38/25/569883825.db2.gz UBNJDIBVFZKRNR-REWPJTCUSA-N 2 1 455.574 4.014 40 0 JIABMP COCCNc1nc([C@H]2CCC[N@@H+](CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)cc2ccccc21 ZINC000257316049 570143300 /nfs/dbraw/zinc/14/33/00/570143300.db2.gz VDXLSUHWUBQQPB-NRFANRHFSA-N 2 1 486.620 4.306 40 0 JIABMP Cc1cccc(OC[C@@]2(O)COCC[N@H+](Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)c1 ZINC000257237442 570119397 /nfs/dbraw/zinc/11/93/97/570119397.db2.gz HGMCTDPGHRUCLJ-NDEPHWFRSA-N 2 1 479.621 4.036 40 0 JIABMP Cc1cccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)c1 ZINC000257237442 570119398 /nfs/dbraw/zinc/11/93/98/570119398.db2.gz HGMCTDPGHRUCLJ-NDEPHWFRSA-N 2 1 479.621 4.036 40 0 JIABMP CC[NH+](CC)CCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCC[N@H+]1CC ZINC000012635757 195067396 /nfs/dbraw/zinc/06/73/96/195067396.db2.gz PWGCZGYGPDQAED-DEOSSOPVSA-N 2 1 485.742 4.038 40 0 JIABMP CC[C@H](C)C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257253523 570124126 /nfs/dbraw/zinc/12/41/26/570124126.db2.gz JZHAKTXKRIACPR-CPJSRVTESA-N 2 1 450.067 4.320 40 0 JIABMP CC[C@H](C)C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257253523 570124128 /nfs/dbraw/zinc/12/41/28/570124128.db2.gz JZHAKTXKRIACPR-CPJSRVTESA-N 2 1 450.067 4.320 40 0 JIABMP CC[C@H](C)C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257253523 570124129 /nfs/dbraw/zinc/12/41/29/570124129.db2.gz JZHAKTXKRIACPR-CPJSRVTESA-N 2 1 450.067 4.320 40 0 JIABMP Cc1nccn1Cc1ccccc1C(=O)N1CC[N@H+](C)C[C@H](Cc2ccc3ncccc3c2)C1 ZINC000257307898 570140793 /nfs/dbraw/zinc/14/07/93/570140793.db2.gz TUOPUJFPFKTBHD-QHCPKHFHSA-N 2 1 453.590 4.035 40 0 JIABMP Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CC[N@@H+](C)C[C@H](Cc2ccc3ncccc3c2)C1 ZINC000257307898 570140795 /nfs/dbraw/zinc/14/07/95/570140795.db2.gz TUOPUJFPFKTBHD-QHCPKHFHSA-N 2 1 453.590 4.035 40 0 JIABMP CC[C@H](C)C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257253524 570124091 /nfs/dbraw/zinc/12/40/91/570124091.db2.gz JZHAKTXKRIACPR-NBGIEHNGSA-N 2 1 450.067 4.320 40 0 JIABMP CC[C@H](C)C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257253524 570124092 /nfs/dbraw/zinc/12/40/92/570124092.db2.gz JZHAKTXKRIACPR-NBGIEHNGSA-N 2 1 450.067 4.320 40 0 JIABMP CC[C@H](C)C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257253524 570124093 /nfs/dbraw/zinc/12/40/93/570124093.db2.gz JZHAKTXKRIACPR-NBGIEHNGSA-N 2 1 450.067 4.320 40 0 JIABMP CC[C@@H](C)C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257253525 570124253 /nfs/dbraw/zinc/12/42/53/570124253.db2.gz JZHAKTXKRIACPR-NLFFAJNJSA-N 2 1 450.067 4.320 40 0 JIABMP CC[C@@H](C)C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257253525 570124254 /nfs/dbraw/zinc/12/42/54/570124254.db2.gz JZHAKTXKRIACPR-NLFFAJNJSA-N 2 1 450.067 4.320 40 0 JIABMP CC[C@@H](C)C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257253525 570124255 /nfs/dbraw/zinc/12/42/55/570124255.db2.gz JZHAKTXKRIACPR-NLFFAJNJSA-N 2 1 450.067 4.320 40 0 JIABMP COc1cccc(C[N@H+]2CCC[C@@H](c3cc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)on3)C2)c1 ZINC000257321488 570144781 /nfs/dbraw/zinc/14/47/81/570144781.db2.gz WBWYTNLIWOWYEU-XMMPIXPASA-N 2 1 488.632 4.457 40 0 JIABMP CN(Cc1ccccc1)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[N@H+](C)Cc2ccccc2)on1 ZINC000012482053 523172574 /nfs/dbraw/zinc/17/25/74/523172574.db2.gz AEOZWCIIYPLGAT-DQEYMECFSA-N 2 1 460.622 4.124 40 0 biogenic,in-vitro JIABMP CN(Cc1ccccc1)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[N@@H+](C)Cc2ccccc2)on1 ZINC000012482053 523172579 /nfs/dbraw/zinc/17/25/79/523172579.db2.gz AEOZWCIIYPLGAT-DQEYMECFSA-N 2 1 460.622 4.124 40 0 biogenic,in-vitro JIABMP COc1ccc(C[N@H+]2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1C[NH+](C)C ZINC000257234129 570118313 /nfs/dbraw/zinc/11/83/13/570118313.db2.gz GSGXCBFMTCPJLO-JOCHJYFZSA-N 2 1 460.626 4.054 40 0 JIABMP Cc1cncc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257300198 570138444 /nfs/dbraw/zinc/13/84/44/570138444.db2.gz RTIIDXPUWJSOLN-MHZLTWQESA-N 2 1 485.072 4.177 40 0 JIABMP Cc1cncc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257300198 570138445 /nfs/dbraw/zinc/13/84/45/570138445.db2.gz RTIIDXPUWJSOLN-MHZLTWQESA-N 2 1 485.072 4.177 40 0 JIABMP COc1cccc(C[NH+]2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)c1OC ZINC000057774428 195359782 /nfs/dbraw/zinc/35/97/82/195359782.db2.gz UBNJDIBVFZKRNR-NZQKXSOJSA-N 2 1 455.574 4.014 40 0 JIABMP CC[C@@H](C)C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257253522 570124108 /nfs/dbraw/zinc/12/41/08/570124108.db2.gz JZHAKTXKRIACPR-CJFMBICVSA-N 2 1 450.067 4.320 40 0 JIABMP CC[C@@H](C)C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257253522 570124110 /nfs/dbraw/zinc/12/41/10/570124110.db2.gz JZHAKTXKRIACPR-CJFMBICVSA-N 2 1 450.067 4.320 40 0 JIABMP CC[C@@H](C)C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257253522 570124112 /nfs/dbraw/zinc/12/41/12/570124112.db2.gz JZHAKTXKRIACPR-CJFMBICVSA-N 2 1 450.067 4.320 40 0 JIABMP COc1cccc(C[N@H+]2CCC[C@H](c3cc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)on3)C2)c1 ZINC000257321487 570144847 /nfs/dbraw/zinc/14/48/47/570144847.db2.gz WBWYTNLIWOWYEU-DEOSSOPVSA-N 2 1 488.632 4.457 40 0 JIABMP O=C1O[C@]2(CC[N@@H+](Cc3ccccc3OCC[NH+]3CCCC3)C2)CN1c1ccc(Cl)cc1 ZINC000257253763 570124376 /nfs/dbraw/zinc/12/43/76/570124376.db2.gz KAEYCKGIZYEPCR-VWLOTQADSA-N 2 1 455.986 4.416 40 0 JIABMP CCc1[nH+]ccn1CCCOc1cc(C[NH+]2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OC ZINC000257239058 570119892 /nfs/dbraw/zinc/11/98/92/570119892.db2.gz HNTPLHZVVATSFW-UHFFFAOYSA-N 2 1 497.611 4.468 40 0 JIABMP Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CC[N@@H+](C)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257259080 570125956 /nfs/dbraw/zinc/12/59/56/570125956.db2.gz KWTITHZNCBROID-QFIPXVFZSA-N 2 1 453.590 4.035 40 0 JIABMP Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CC[N@H+](C)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257259080 570125959 /nfs/dbraw/zinc/12/59/59/570125959.db2.gz KWTITHZNCBROID-QFIPXVFZSA-N 2 1 453.590 4.035 40 0 JIABMP CCCc1ccc(OCc2ccccc2)c(C[N@H+]2CC[C@H](O)[C@@H](N3CCC[NH+](C)CC3)CC2)c1 ZINC000257323091 570145449 /nfs/dbraw/zinc/14/54/49/570145449.db2.gz WISPDOBYJDMUSE-NSOVKSMOSA-N 2 1 465.682 4.181 40 0 JIABMP CCCc1ccc(OCc2ccccc2)c(C[NH+]2CC[C@H](O)[C@@H](N3CCC[N@H+](C)CC3)CC2)c1 ZINC000257323091 570145450 /nfs/dbraw/zinc/14/54/50/570145450.db2.gz WISPDOBYJDMUSE-NSOVKSMOSA-N 2 1 465.682 4.181 40 0 JIABMP CCCc1ccc(OCc2ccccc2)c(C[NH+]2CC[C@H](O)[C@@H](N3CCC[N@@H+](C)CC3)CC2)c1 ZINC000257323091 570145452 /nfs/dbraw/zinc/14/54/52/570145452.db2.gz WISPDOBYJDMUSE-NSOVKSMOSA-N 2 1 465.682 4.181 40 0 JIABMP COc1cccc(C[NH+]2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)c1OC ZINC000057774424 195359790 /nfs/dbraw/zinc/35/97/90/195359790.db2.gz UBNJDIBVFZKRNR-NFBKMPQASA-N 2 1 455.574 4.014 40 0 JIABMP CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3C[NH2+]C2CC[NH+](C)CC2)nc(-c2ccncc2)n1 ZINC000022936344 560091820 /nfs/dbraw/zinc/09/18/20/560091820.db2.gz XXADWDPKOOJFPZ-CAOCKLPOSA-N 2 1 462.686 4.304 40 0 biogenic,in-vitro JIABMP Cc1cncc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257300197 570138435 /nfs/dbraw/zinc/13/84/35/570138435.db2.gz RTIIDXPUWJSOLN-HHHXNRCGSA-N 2 1 485.072 4.177 40 0 JIABMP Cc1cncc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257300197 570138436 /nfs/dbraw/zinc/13/84/36/570138436.db2.gz RTIIDXPUWJSOLN-HHHXNRCGSA-N 2 1 485.072 4.177 40 0 JIABMP CNC(=[NH2+])c1ccc(NC(=N)c2ccc(C(=N)Nc3ccc(C(=[NH2+])NC)cc3)c(Cl)c2)cc1 ZINC000008622396 524038216 /nfs/dbraw/zinc/03/82/16/524038216.db2.gz WJTLSIAZTNBUJR-UHFFFAOYSA-N 2 1 460.973 4.304 40 0 JIABMP