smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c12 ZINC000001224312 194075682 /nfs/dbraw/zinc/07/56/82/194075682.db2.gz GJLOXFALJNRTKD-UHFFFAOYSA-N 1 2 471.026 4.021 40 0 JIABLO CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(C[NH2+]c3ccc(N4CCOCC4)cc3)cc12 ZINC000057720557 195358526 /nfs/dbraw/zinc/35/85/26/195358526.db2.gz KRQZJLOQIGCPMG-UHFFFAOYSA-N 1 2 457.578 4.460 40 0 JIABLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccncc4)n3)cn2)cc1 ZINC000049155251 523747950 /nfs/dbraw/zinc/74/79/50/523747950.db2.gz CQAZUQGTSRMLKW-NRFANRHFSA-N 1 2 456.506 4.125 40 0 biogenic,in-vitro JIABLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccncc4)n3)cn2)cc1 ZINC000049155251 523747956 /nfs/dbraw/zinc/74/79/56/523747956.db2.gz CQAZUQGTSRMLKW-NRFANRHFSA-N 1 2 456.506 4.125 40 0 biogenic,in-vitro JIABLO O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000020489489 526702323 /nfs/dbraw/zinc/70/23/23/526702323.db2.gz QTINXXJFKXVXTC-UHFFFAOYSA-N 1 2 480.977 4.037 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000000910086 553841246 /nfs/dbraw/zinc/84/12/46/553841246.db2.gz KMDCLORLUIMXAM-NSYGIPOTSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000000910086 553841251 /nfs/dbraw/zinc/84/12/51/553841251.db2.gz KMDCLORLUIMXAM-NSYGIPOTSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(-c2csc(N(CCC[NH+]3CCOCC3)C(=O)c3ccccc3F)n2)cc1 ZINC000000929214 553867106 /nfs/dbraw/zinc/86/71/06/553867106.db2.gz PEPGNEXSJDYOST-UHFFFAOYSA-N 1 2 455.555 4.327 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006301738 554530096 /nfs/dbraw/zinc/53/00/96/554530096.db2.gz ZCTBLTHOKBXNOG-GKVSMKOHSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006301738 554530101 /nfs/dbraw/zinc/53/01/01/554530101.db2.gz ZCTBLTHOKBXNOG-GKVSMKOHSA-N 1 2 472.593 4.010 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000006409885 554534985 /nfs/dbraw/zinc/53/49/85/554534985.db2.gz OYUOSKHJKQDLII-IGKIAQTJSA-N 1 2 498.631 4.046 40 0 JIABLO CCOc1ccccc1NC(=O)NC1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1nnnn1CCc1ccccc1 ZINC000006550634 554550777 /nfs/dbraw/zinc/55/07/77/554550777.db2.gz GSEFUQVALFLSLD-NOTZXAQLSA-N 1 2 489.624 4.022 40 0 JIABLO CCOc1ccccc1NC(=O)NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1nnnn1CCc1ccccc1 ZINC000006550634 554550778 /nfs/dbraw/zinc/55/07/78/554550778.db2.gz GSEFUQVALFLSLD-NOTZXAQLSA-N 1 2 489.624 4.022 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494764 555406515 /nfs/dbraw/zinc/40/65/15/555406515.db2.gz UFTGYIDSTHNUTN-LOSJGSFVSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494764 555406517 /nfs/dbraw/zinc/40/65/17/555406517.db2.gz UFTGYIDSTHNUTN-LOSJGSFVSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495739 555409248 /nfs/dbraw/zinc/40/92/48/555409248.db2.gz PWKVOKHXKAYGPD-RBBKRZOGSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495739 555409249 /nfs/dbraw/zinc/40/92/49/555409249.db2.gz PWKVOKHXKAYGPD-RBBKRZOGSA-N 1 2 478.622 4.217 40 0 JIABLO Cc1ccc2cc(C[N@@H+](Cc3ccccc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 ZINC000013498531 555421472 /nfs/dbraw/zinc/42/14/72/555421472.db2.gz SAFDYMZCBYAMLE-AHWVRZQESA-N 1 2 486.620 4.402 40 0 JIABLO Cc1ccc2cc(C[N@H+](Cc3ccccc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 ZINC000013498531 555421474 /nfs/dbraw/zinc/42/14/74/555421474.db2.gz SAFDYMZCBYAMLE-AHWVRZQESA-N 1 2 486.620 4.402 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cccs1)Cc1cc2cc(CC)ccc2[nH]c1=O ZINC000013499260 555429699 /nfs/dbraw/zinc/42/96/99/555429699.db2.gz JCNKBDXWCQPVME-QHCPKHFHSA-N 1 2 480.638 4.329 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cccs1)Cc1cc2cc(CC)ccc2[nH]c1=O ZINC000013499260 555429702 /nfs/dbraw/zinc/42/97/02/555429702.db2.gz JCNKBDXWCQPVME-QHCPKHFHSA-N 1 2 480.638 4.329 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500408 555439816 /nfs/dbraw/zinc/43/98/16/555439816.db2.gz SKFDJKVKGODSKN-WIOPSUGQSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500408 555439819 /nfs/dbraw/zinc/43/98/19/555439819.db2.gz SKFDJKVKGODSKN-WIOPSUGQSA-N 1 2 490.608 4.151 40 0 JIABLO CCC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501052 555446726 /nfs/dbraw/zinc/44/67/26/555446726.db2.gz DLKUULCIMIVCRZ-RUZDIDTESA-N 1 2 488.636 4.100 40 0 JIABLO CCC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501052 555446728 /nfs/dbraw/zinc/44/67/28/555446728.db2.gz DLKUULCIMIVCRZ-RUZDIDTESA-N 1 2 488.636 4.100 40 0 JIABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000020049333 555618787 /nfs/dbraw/zinc/61/87/87/555618787.db2.gz TYTBFUBTFJDJKL-RUZDIDTESA-N 1 2 458.543 4.170 40 0 JIABLO COc1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 ZINC000015675868 555935016 /nfs/dbraw/zinc/93/50/16/555935016.db2.gz IMOUEUVXXDTWML-IBGZPJMESA-N 1 2 450.886 4.453 40 0 biogenic,in-vitro JIABLO COc1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 ZINC000015675868 555935019 /nfs/dbraw/zinc/93/50/19/555935019.db2.gz IMOUEUVXXDTWML-IBGZPJMESA-N 1 2 450.886 4.453 40 0 biogenic,in-vitro JIABLO Cc1ccc(-c2csc3nnc(SCC(=O)N4CC[NH+](Cc5ccccc5)CC4)n23)cc1 ZINC000026416629 556253461 /nfs/dbraw/zinc/25/34/61/556253461.db2.gz RSRPCRAJDGVNOX-UHFFFAOYSA-N 1 2 463.632 4.203 40 0 JIABLO COc1ccc(C(=O)O[C@@H](COCCC23CC4CC(CC(C4)C2)C3)C[NH+]2CCOCC2)cc1OC ZINC000026781902 556262991 /nfs/dbraw/zinc/26/29/91/556262991.db2.gz GIRXEVQVMKSWIG-BUWJWBKWSA-N 1 2 487.637 4.185 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCC1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019526615 556351178 /nfs/dbraw/zinc/35/11/78/556351178.db2.gz LAPNXMMJUZHJHQ-XMMPIXPASA-N 1 2 458.566 4.250 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCC1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019526615 556351180 /nfs/dbraw/zinc/35/11/80/556351180.db2.gz LAPNXMMJUZHJHQ-XMMPIXPASA-N 1 2 458.566 4.250 40 0 JIABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000030857781 556380588 /nfs/dbraw/zinc/38/05/88/556380588.db2.gz JBDBNYIAZGECPT-UHFFFAOYSA-N 1 2 466.950 4.257 40 0 JIABLO O=S1(=O)C[C@H]2[NH+]=C(SCc3ccc(F)cc3Cl)N(Cc3ccc(Cl)cc3)[C@@H]2C1 ZINC000032508655 556443581 /nfs/dbraw/zinc/44/35/81/556443581.db2.gz GXWKVTVVDVHLKR-QZTJIDSGSA-N 1 2 459.395 4.403 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000059531317 569606661 /nfs/dbraw/zinc/60/66/61/569606661.db2.gz MCJYPHNKYLTDCK-AZGAKELHSA-N 1 2 486.620 4.258 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000059531317 569606662 /nfs/dbraw/zinc/60/66/62/569606662.db2.gz MCJYPHNKYLTDCK-AZGAKELHSA-N 1 2 486.620 4.258 40 0 JIABLO O=C1C[C@H](N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1 ZINC000105330942 569852819 /nfs/dbraw/zinc/85/28/19/569852819.db2.gz MRFVBGLXDAGPPV-DEOSSOPVSA-N 1 2 461.512 4.004 40 0 JIABLO Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)ccc1Cl ZINC000223154992 569901350 /nfs/dbraw/zinc/90/13/50/569901350.db2.gz BNKLFZUDBQEDDK-DNQXCXABSA-N 1 2 482.053 4.139 40 0 JIABLO Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)ccc1Cl ZINC000223155117 569901375 /nfs/dbraw/zinc/90/13/75/569901375.db2.gz BNKLFZUDBQEDDK-BJKOFHAPSA-N 1 2 482.053 4.139 40 0 JIABLO COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000408704655 570024143 /nfs/dbraw/zinc/02/41/43/570024143.db2.gz QYPFFHFBRWKBQG-VWLOTQADSA-N 1 2 467.529 4.446 40 0 JIABLO CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccc(F)cc1)CC2=O ZINC000253398736 570096199 /nfs/dbraw/zinc/09/61/99/570096199.db2.gz HJVMIQCAYKJJJJ-VJQMVFROSA-N 1 2 493.623 4.156 40 0 JIABLO CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccc(F)cc1)CC2=O ZINC000253398736 570096201 /nfs/dbraw/zinc/09/62/01/570096201.db2.gz HJVMIQCAYKJJJJ-VJQMVFROSA-N 1 2 493.623 4.156 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000253500350 570101533 /nfs/dbraw/zinc/10/15/33/570101533.db2.gz FQPLZEAGPJGOKR-IRLDBZIGSA-N 1 2 452.603 4.369 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000253500350 570101534 /nfs/dbraw/zinc/10/15/34/570101534.db2.gz FQPLZEAGPJGOKR-IRLDBZIGSA-N 1 2 452.603 4.369 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@@H](Cc2cccc3ncccc23)C1 ZINC000257213986 570112181 /nfs/dbraw/zinc/11/21/81/570112181.db2.gz CJYODWUTAXXCMV-QFIPXVFZSA-N 1 2 459.590 4.041 40 0 JIABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCC2(C[C@H](Oc3ccccc3Cl)CO2)CC1 ZINC000257247297 570122398 /nfs/dbraw/zinc/12/23/98/570122398.db2.gz IYIPTLDUBHKPDO-NRFANRHFSA-N 1 2 451.954 4.428 40 0 JIABLO CC(C)CS(=O)(=O)N1CC2(CC[NH+](CC(=O)Nc3ccc(Cl)cc3)CC2)CCC1(C)C ZINC000257255629 570124804 /nfs/dbraw/zinc/12/48/04/570124804.db2.gz KIGCJDXJVSMLRQ-UHFFFAOYSA-N 1 2 470.079 4.221 40 0 JIABLO CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)C[C@@H]3C[C@@H]21 ZINC000257258607 570125835 /nfs/dbraw/zinc/12/58/35/570125835.db2.gz KUTAELXBWMZJLI-GIALRWNJSA-N 1 2 473.573 4.417 40 0 JIABLO Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3cccc(Cn4cc[nH+]c4)c3)n2)nc1 ZINC000257308802 570141047 /nfs/dbraw/zinc/14/10/47/570141047.db2.gz TYDQDDOLOXAKNK-XMMPIXPASA-N 1 2 466.545 4.259 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(C)cc3)c(OC)c2)N2NC=NC2=[NH+]1 ZINC000409183029 570160023 /nfs/dbraw/zinc/16/00/23/570160023.db2.gz RQEXEEFYDINWIZ-DEOSSOPVSA-N 1 2 462.550 4.459 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(C)cc3)c(OC)c2)N2NC=[NH+]C2=N1 ZINC000409183029 570160025 /nfs/dbraw/zinc/16/00/25/570160025.db2.gz RQEXEEFYDINWIZ-DEOSSOPVSA-N 1 2 462.550 4.459 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(OC)c(O)c(OC)c1 ZINC000261362688 570167718 /nfs/dbraw/zinc/16/77/18/570167718.db2.gz DTVHDFKKJXVMAB-NRFANRHFSA-O 1 2 455.560 4.114 40 0 JIABLO CCCOc1ccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCCC)n[n+]32)cc1 ZINC000261363102 570167858 /nfs/dbraw/zinc/16/78/58/570167858.db2.gz GBAVBHTXJRXSIP-HSZRJFAPSA-O 1 2 451.572 4.341 40 0 JIABLO COc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc(OC)c1O ZINC000261363370 570167873 /nfs/dbraw/zinc/16/78/73/570167873.db2.gz HATMVAZOLIUOKD-QHCPKHFHSA-O 1 2 475.550 4.124 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(O)ccc1Br ZINC000261363534 570168019 /nfs/dbraw/zinc/16/80/19/570168019.db2.gz HKBZZHQXBQRWGS-SFHVURJKSA-O 1 2 460.377 4.469 40 0 JIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cc2c(cc1Cl)OCO2 ZINC000261365208 570168974 /nfs/dbraw/zinc/16/89/74/570168974.db2.gz QSSHUTNUGTYWDF-JOCHJYFZSA-O 1 2 485.973 4.324 40 0 JIABLO COc1ccc([C@@H]2N(C(=O)c3ccccc3)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC ZINC000261366272 570169562 /nfs/dbraw/zinc/16/95/62/570169562.db2.gz YLEVMRPBZURRDH-XMMPIXPASA-O 1 2 487.561 4.083 40 0 JIABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2C)c1 ZINC000408547722 570193964 /nfs/dbraw/zinc/19/39/64/570193964.db2.gz LYYATDFLSDGIKB-UHFFFAOYSA-N 1 2 463.603 4.062 40 0 JIABLO COc1cc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2Cl)cc(OC)c1 ZINC000001346509 194099121 /nfs/dbraw/zinc/09/91/21/194099121.db2.gz BUCFTDNMBIMNQQ-UHFFFAOYSA-N 1 2 455.927 4.217 40 0 JIABLO CCc1cccc(C)c1NC(=O)C[NH+]1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1 ZINC000001349788 194099452 /nfs/dbraw/zinc/09/94/52/194099452.db2.gz JVMDCHKSXVVPDI-UHFFFAOYSA-N 1 2 450.608 4.450 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374099 194108299 /nfs/dbraw/zinc/10/82/99/194108299.db2.gz OVAURXJUMIWNAH-JOCHJYFZSA-N 1 2 488.592 4.460 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374099 194108302 /nfs/dbraw/zinc/10/83/02/194108302.db2.gz OVAURXJUMIWNAH-JOCHJYFZSA-N 1 2 488.592 4.460 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374615 194109169 /nfs/dbraw/zinc/10/91/69/194109169.db2.gz KMHJSVXJUCTHQH-HSZRJFAPSA-N 1 2 460.582 4.432 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374615 194109172 /nfs/dbraw/zinc/10/91/72/194109172.db2.gz KMHJSVXJUCTHQH-HSZRJFAPSA-N 1 2 460.582 4.432 40 0 JIABLO CCOc1ccccc1C(=O)NC1CC[NH+](CC(=O)Nc2cccc(Cl)c2Cl)CC1 ZINC000012644523 195073410 /nfs/dbraw/zinc/07/34/10/195073410.db2.gz ALKRWWRIKPKCAY-UHFFFAOYSA-N 1 2 450.366 4.225 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640783 195354521 /nfs/dbraw/zinc/35/45/21/195354521.db2.gz UYXHQAWVMYPGGQ-NZQKXSOJSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640783 195354523 /nfs/dbraw/zinc/35/45/23/195354523.db2.gz UYXHQAWVMYPGGQ-NZQKXSOJSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057641617 195355506 /nfs/dbraw/zinc/35/55/06/195355506.db2.gz VPAQAAGAAMJUNL-XMMPIXPASA-N 1 2 478.572 4.070 40 0 JIABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057641617 195355508 /nfs/dbraw/zinc/35/55/08/195355508.db2.gz VPAQAAGAAMJUNL-XMMPIXPASA-N 1 2 478.572 4.070 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006196791 521284305 /nfs/dbraw/zinc/28/43/05/521284305.db2.gz FOGIOHFDPDHQPP-QHCPKHFHSA-N 1 2 450.587 4.240 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2ccc(C)cc2C)cc1 ZINC000022430355 525505411 /nfs/dbraw/zinc/50/54/11/525505411.db2.gz WHFHBUXLBLXKFY-UHFFFAOYSA-N 1 2 488.613 4.309 40 0 JIABLO C[C@H](C(=O)NCc1ccc(-n2cc[nH+]c2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000020462300 526077640 /nfs/dbraw/zinc/07/76/40/526077640.db2.gz WPHMXGNFLRGLDF-HXUWFJFHSA-N 1 2 490.585 4.136 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](Cc3ccco3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc12 ZINC000001335102 553949876 /nfs/dbraw/zinc/94/98/76/553949876.db2.gz VFJCBYDHAGKPKL-RDGATRHJSA-N 1 2 490.608 4.303 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](Cc3ccco3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc12 ZINC000001335102 553949878 /nfs/dbraw/zinc/94/98/78/553949878.db2.gz VFJCBYDHAGKPKL-RDGATRHJSA-N 1 2 490.608 4.303 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006442578 554536706 /nfs/dbraw/zinc/53/67/06/554536706.db2.gz OZJDBTSLXHTMKA-SSOJOUAXSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006442578 554536710 /nfs/dbraw/zinc/53/67/10/554536710.db2.gz OZJDBTSLXHTMKA-SSOJOUAXSA-N 1 2 472.593 4.010 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494705 555405996 /nfs/dbraw/zinc/40/59/96/555405996.db2.gz GQXATHXAOSHTBJ-DQEYMECFSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494705 555406000 /nfs/dbraw/zinc/40/60/00/555406000.db2.gz GQXATHXAOSHTBJ-DQEYMECFSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494968 555406849 /nfs/dbraw/zinc/40/68/49/555406849.db2.gz QCKMFKGKSMXCTF-BJKOFHAPSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494968 555406853 /nfs/dbraw/zinc/40/68/53/555406853.db2.gz QCKMFKGKSMXCTF-BJKOFHAPSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495461 555407652 /nfs/dbraw/zinc/40/76/52/555407652.db2.gz PIMGMCYLNCYMHH-UPVQGACJSA-N 1 2 464.614 4.461 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495461 555407654 /nfs/dbraw/zinc/40/76/54/555407654.db2.gz PIMGMCYLNCYMHH-UPVQGACJSA-N 1 2 464.614 4.461 40 0 JIABLO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495459 555407818 /nfs/dbraw/zinc/40/78/18/555407818.db2.gz PIMGMCYLNCYMHH-LADGPHEKSA-N 1 2 464.614 4.461 40 0 JIABLO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495459 555407821 /nfs/dbraw/zinc/40/78/21/555407821.db2.gz PIMGMCYLNCYMHH-LADGPHEKSA-N 1 2 464.614 4.461 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495517 555408229 /nfs/dbraw/zinc/40/82/29/555408229.db2.gz LHEIJOIMAXOZQZ-GMAHTHKFSA-N 1 2 482.629 4.191 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495517 555408231 /nfs/dbraw/zinc/40/82/31/555408231.db2.gz LHEIJOIMAXOZQZ-GMAHTHKFSA-N 1 2 482.629 4.191 40 0 JIABLO Cc1ccc2cc(C[N@@H+](Cc3ccccc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 ZINC000013498530 555421593 /nfs/dbraw/zinc/42/15/93/555421593.db2.gz SAFDYMZCBYAMLE-AZGAKELHSA-N 1 2 486.620 4.402 40 0 JIABLO Cc1ccc2cc(C[N@H+](Cc3ccccc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 ZINC000013498530 555421595 /nfs/dbraw/zinc/42/15/95/555421595.db2.gz SAFDYMZCBYAMLE-AZGAKELHSA-N 1 2 486.620 4.402 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498591 555422393 /nfs/dbraw/zinc/42/23/93/555422393.db2.gz ZTGKCRAGRXCLQT-XMMPIXPASA-N 1 2 478.572 4.008 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498591 555422398 /nfs/dbraw/zinc/42/23/98/555422398.db2.gz ZTGKCRAGRXCLQT-XMMPIXPASA-N 1 2 478.572 4.008 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499653 555434008 /nfs/dbraw/zinc/43/40/08/555434008.db2.gz WUPCPTLCOXYVHG-HSZRJFAPSA-N 1 2 466.630 4.362 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499653 555434012 /nfs/dbraw/zinc/43/40/12/555434012.db2.gz WUPCPTLCOXYVHG-HSZRJFAPSA-N 1 2 466.630 4.362 40 0 JIABLO CC(C)[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013500214 555437668 /nfs/dbraw/zinc/43/76/68/555437668.db2.gz ZXVMKTDDYADVPB-DEOSSOPVSA-N 1 2 488.592 4.398 40 0 JIABLO CC(C)[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013500214 555437669 /nfs/dbraw/zinc/43/76/69/555437669.db2.gz ZXVMKTDDYADVPB-DEOSSOPVSA-N 1 2 488.592 4.398 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500869 555444875 /nfs/dbraw/zinc/44/48/75/555444875.db2.gz SGSWVYDSGNRMSY-GOTSBHOMSA-N 1 2 464.614 4.461 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500869 555444878 /nfs/dbraw/zinc/44/48/78/555444878.db2.gz SGSWVYDSGNRMSY-GOTSBHOMSA-N 1 2 464.614 4.461 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013501011 555446305 /nfs/dbraw/zinc/44/63/05/555446305.db2.gz ZSJKJSCMOCUSGO-QFIPXVFZSA-N 1 2 452.603 4.054 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013501011 555446306 /nfs/dbraw/zinc/44/63/06/555446306.db2.gz ZSJKJSCMOCUSGO-QFIPXVFZSA-N 1 2 452.603 4.054 40 0 JIABLO Cc1ccccc1C(=O)N/C(=C/c1ccc(-c2cccnc2Cl)o1)C(=O)NCCCn1cc[nH+]c1 ZINC000013563414 555498468 /nfs/dbraw/zinc/49/84/68/555498468.db2.gz RDOZFGOBGLLPGZ-CJLVFECKSA-N 1 2 489.963 4.477 40 0 JIABLO Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c2cc1C ZINC000019940767 555559104 /nfs/dbraw/zinc/55/91/04/555559104.db2.gz HGXZZUKWHBOZCY-VWLOTQADSA-N 1 2 454.578 4.394 40 0 JIABLO Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c2cc1C ZINC000019940767 555559107 /nfs/dbraw/zinc/55/91/07/555559107.db2.gz HGXZZUKWHBOZCY-VWLOTQADSA-N 1 2 454.578 4.394 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccccc1)c1cc2cccc(C)c2[nH]c1=O ZINC000019941536 555560837 /nfs/dbraw/zinc/56/08/37/555560837.db2.gz ILJWGAFJHLYVPV-SANMLTNESA-N 1 2 464.573 4.483 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccccc1)c1cc2cccc(C)c2[nH]c1=O ZINC000019941536 555560840 /nfs/dbraw/zinc/56/08/40/555560840.db2.gz ILJWGAFJHLYVPV-SANMLTNESA-N 1 2 464.573 4.483 40 0 JIABLO COC(=O)c1c2c(sc1NC(=O)CSCc1ccc(Br)cc1)C[N@@H+](C)CC2 ZINC000020242037 555738273 /nfs/dbraw/zinc/73/82/73/555738273.db2.gz XNEBXRGBCKHHCK-UHFFFAOYSA-N 1 2 469.426 4.157 40 0 JIABLO COC(=O)c1c2c(sc1NC(=O)CSCc1ccc(Br)cc1)C[N@H+](C)CC2 ZINC000020242037 555738275 /nfs/dbraw/zinc/73/82/75/555738275.db2.gz XNEBXRGBCKHHCK-UHFFFAOYSA-N 1 2 469.426 4.157 40 0 JIABLO COc1ccc(CC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 ZINC000015675930 555935440 /nfs/dbraw/zinc/93/54/40/555935440.db2.gz BJQQYVVLQUCGSZ-DEOSSOPVSA-N 1 2 465.513 4.490 40 0 biogenic,in-vitro JIABLO COc1ccc(CC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 ZINC000015675930 555935441 /nfs/dbraw/zinc/93/54/41/555935441.db2.gz BJQQYVVLQUCGSZ-DEOSSOPVSA-N 1 2 465.513 4.490 40 0 biogenic,in-vitro JIABLO Clc1ccc([C@H](c2nnnn2C2CCCCC2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022928524 555979360 /nfs/dbraw/zinc/97/93/60/555979360.db2.gz QZMBPQLTJAIAMU-RUZDIDTESA-N 1 2 495.027 4.468 40 0 JIABLO CN(c1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1)S(=O)(=O)c1cccs1 ZINC000026114126 556245103 /nfs/dbraw/zinc/24/51/03/556245103.db2.gz TUMJNLQQCRHVFK-WEVVVXLNSA-N 1 2 481.643 4.044 40 0 JIABLO O=C(Nc1cccc(Cl)c1)OCCN1CC[NH+](CCOC(=O)Nc2cccc(Cl)c2)CC1 ZINC000019204093 556333862 /nfs/dbraw/zinc/33/38/62/556333862.db2.gz UPRVVBAQUVOKHI-UHFFFAOYSA-N 1 2 481.380 4.408 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499605 556349413 /nfs/dbraw/zinc/34/94/13/556349413.db2.gz VDVIQCAOTPMOHM-DEOSSOPVSA-N 1 2 456.594 4.424 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499605 556349417 /nfs/dbraw/zinc/34/94/17/556349417.db2.gz VDVIQCAOTPMOHM-DEOSSOPVSA-N 1 2 456.594 4.424 40 0 JIABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3cc[nH+]c3)ccc2C)cc1 ZINC000030862754 556382437 /nfs/dbraw/zinc/38/24/37/556382437.db2.gz KBURIUMRSBTNSX-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3cc[nH+]c3)ccc2C)c1 ZINC000216271797 569878046 /nfs/dbraw/zinc/87/80/46/569878046.db2.gz CFRWAVUHTCRUJU-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccccc2-n2cc[nH+]c2)cc1 ZINC000216283307 569878109 /nfs/dbraw/zinc/87/81/09/569878109.db2.gz SBUYFJPHIAESKL-UHFFFAOYSA-N 1 2 495.004 4.422 40 0 JIABLO Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223135951 569900629 /nfs/dbraw/zinc/90/06/29/569900629.db2.gz SHQJVEWUNOTNHA-ZEQRLZLVSA-N 1 2 480.659 4.439 40 0 JIABLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1C1CCCCC1 ZINC000223137150 569900710 /nfs/dbraw/zinc/90/07/10/569900710.db2.gz SWIYHWQCAFIHTM-LOSJGSFVSA-N 1 2 467.683 4.310 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1CC[NH+]1CCOCC1 ZINC000223155498 569901378 /nfs/dbraw/zinc/90/13/78/569901378.db2.gz ZUZPYOIZEVVVIK-RRPNLBNLSA-N 1 2 483.641 4.330 40 0 JIABLO CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223200629 569903226 /nfs/dbraw/zinc/90/32/26/569903226.db2.gz AHFVQSOWWHWRPN-CLJLJLNGSA-N 1 2 492.645 4.435 40 0 JIABLO CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223200814 569903230 /nfs/dbraw/zinc/90/32/30/569903230.db2.gz AHFVQSOWWHWRPN-UIOOFZCWSA-N 1 2 492.645 4.435 40 0 JIABLO O=C(CCc1ncc(-c2cccc(Br)c2)o1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000224889343 569962005 /nfs/dbraw/zinc/96/20/05/569962005.db2.gz DCOMDOFZJOXLRR-UHFFFAOYSA-N 1 2 498.377 4.110 40 0 JIABLO Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408618350 569976790 /nfs/dbraw/zinc/97/67/90/569976790.db2.gz FTTSLSAUMJGJDO-DHZHZOJOSA-N 1 2 489.641 4.291 40 0 JIABLO Cc1ccc2c(c1)c(=O)ccn2CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225746386 570019476 /nfs/dbraw/zinc/01/94/76/570019476.db2.gz RPAYENGCRMFYSO-UHFFFAOYSA-N 1 2 451.570 4.244 40 0 JIABLO COc1cc2cc([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1OC ZINC000253500008 570101263 /nfs/dbraw/zinc/10/12/63/570101263.db2.gz RZBSSFRYWRGCFS-QMHKHESXSA-N 1 2 466.586 4.271 40 0 JIABLO COc1cc2cc([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2cc1OC ZINC000253500008 570101264 /nfs/dbraw/zinc/10/12/64/570101264.db2.gz RZBSSFRYWRGCFS-QMHKHESXSA-N 1 2 466.586 4.271 40 0 JIABLO CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)c2ccc(-c3ccc(N)[nH+]c3)nc2)n1 ZINC000257207079 570109990 /nfs/dbraw/zinc/10/99/90/570109990.db2.gz BGGDAXRLRRSTKK-HSZRJFAPSA-N 1 2 465.561 4.226 40 0 JIABLO CC1(C)CCC2(CC[NH+](CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)CN1S(C)(=O)=O ZINC000257224234 570115411 /nfs/dbraw/zinc/11/54/11/570115411.db2.gz FAXFZAJMLHZAKG-UHFFFAOYSA-N 1 2 485.650 4.334 40 0 JIABLO CNC(=O)c1cccc([C@H]2CN(C(C)=O)CC[N@@H+]2Cc2cccc(-c3ccccc3OC)c2)c1 ZINC000257252390 570123862 /nfs/dbraw/zinc/12/38/62/570123862.db2.gz JUQQQDDIKFNRRJ-AREMUKBSSA-N 1 2 457.574 4.127 40 0 JIABLO CNC(=O)c1cccc([C@H]2CN(C(C)=O)CC[N@H+]2Cc2cccc(-c3ccccc3OC)c2)c1 ZINC000257252390 570123863 /nfs/dbraw/zinc/12/38/63/570123863.db2.gz JUQQQDDIKFNRRJ-AREMUKBSSA-N 1 2 457.574 4.127 40 0 JIABLO CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCC[N@@H+]2CC(=O)NCc2ccccn2)n1 ZINC000257256420 570125155 /nfs/dbraw/zinc/12/51/55/570125155.db2.gz KLKJTUSHCYTIBH-JOCHJYFZSA-N 1 2 465.001 4.101 40 0 JIABLO CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCC[N@H+]2CC(=O)NCc2ccccn2)n1 ZINC000257256420 570125156 /nfs/dbraw/zinc/12/51/56/570125156.db2.gz KLKJTUSHCYTIBH-JOCHJYFZSA-N 1 2 465.001 4.101 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@@H](Cc2cccc3cccnc32)CC1 ZINC000257279515 570132616 /nfs/dbraw/zinc/13/26/16/570132616.db2.gz OGZFJCZHARROEP-HSZRJFAPSA-N 1 2 473.617 4.431 40 0 JIABLO C[C@]12C[C@@H](c3ccc(F)cc3)N(C(=O)c3ccccc3Cn3cc[nH+]c3)[C@H]1CCCCC(=O)N2 ZINC000257309832 570141439 /nfs/dbraw/zinc/14/14/39/570141439.db2.gz UCOJEHCJKKPBCT-DPZBCOQUSA-N 1 2 460.553 4.475 40 0 JIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(Br)s1 ZINC000261364620 570168538 /nfs/dbraw/zinc/16/85/38/570168538.db2.gz MOJBGAMFSPWFSK-GOSISDBHSA-O 1 2 478.417 4.376 40 0 JIABLO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 ZINC000000916845 193967494 /nfs/dbraw/zinc/96/74/94/193967494.db2.gz MCEKQMZKPPOEGJ-UHFFFAOYSA-N 1 2 494.661 4.020 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3Cl)cc12 ZINC000001371638 194105890 /nfs/dbraw/zinc/10/58/90/194105890.db2.gz ZZIVOKLBCCBTAI-UHFFFAOYSA-N 1 2 468.985 4.165 40 0 JIABLO O=C1CS[C@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N1c1cccc(C(F)(F)F)c1 ZINC000003669479 194357706 /nfs/dbraw/zinc/35/77/06/194357706.db2.gz JLNYIXZDUFJPFE-QFIPXVFZSA-N 1 2 461.509 4.428 40 0 JIABLO COc1ccc2nc(NC(=O)C[NH+]3CCC(NC(=O)C45CC6CC(CC(C6)C4)C5)CC3)sc2c1 ZINC000012644569 195073454 /nfs/dbraw/zinc/07/34/54/195073454.db2.gz NJLRSUADTSYNLF-UHFFFAOYSA-N 1 2 482.650 4.040 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccccc1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057584853 195351180 /nfs/dbraw/zinc/35/11/80/195351180.db2.gz TXIIRRBCPNJBPK-AREMUKBSSA-N 1 2 464.573 4.483 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccccc1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057584853 195351182 /nfs/dbraw/zinc/35/11/82/195351182.db2.gz TXIIRRBCPNJBPK-AREMUKBSSA-N 1 2 464.573 4.483 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccccc1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594633 195352186 /nfs/dbraw/zinc/35/21/86/195352186.db2.gz KWRGBKDYGMBJHW-AREMUKBSSA-N 1 2 480.572 4.183 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccccc1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594633 195352188 /nfs/dbraw/zinc/35/21/88/195352188.db2.gz KWRGBKDYGMBJHW-AREMUKBSSA-N 1 2 480.572 4.183 40 0 JIABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057641538 195355594 /nfs/dbraw/zinc/35/55/94/195355594.db2.gz BFWZVLWASWKPGJ-VWLOTQADSA-N 1 2 474.609 4.240 40 0 JIABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057641538 195355596 /nfs/dbraw/zinc/35/55/96/195355596.db2.gz BFWZVLWASWKPGJ-VWLOTQADSA-N 1 2 474.609 4.240 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCCCCC3)cc2c1 ZINC000006196797 521284293 /nfs/dbraw/zinc/28/42/93/521284293.db2.gz SYBPYXNXEYOKLP-QHCPKHFHSA-N 1 2 450.587 4.384 40 0 JIABLO Cc1cccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000020452058 524523565 /nfs/dbraw/zinc/52/35/65/524523565.db2.gz QOQVKBYGKMUXCI-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006301175 554529947 /nfs/dbraw/zinc/52/99/47/554529947.db2.gz BCYUVSMMGAJLIE-RUZDIDTESA-N 1 2 472.593 4.010 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495468 555407780 /nfs/dbraw/zinc/40/77/80/555407780.db2.gz UQILWCNJKAYUAU-UKILVPOCSA-N 1 2 490.583 4.143 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495468 555407786 /nfs/dbraw/zinc/40/77/86/555407786.db2.gz UQILWCNJKAYUAU-UKILVPOCSA-N 1 2 490.583 4.143 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495490 555408080 /nfs/dbraw/zinc/40/80/80/555408080.db2.gz XLDXGMDWWJWLPC-XZOQPEGZSA-N 1 2 464.614 4.379 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495490 555408085 /nfs/dbraw/zinc/40/80/85/555408085.db2.gz XLDXGMDWWJWLPC-XZOQPEGZSA-N 1 2 464.614 4.379 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013498473 555421088 /nfs/dbraw/zinc/42/10/88/555421088.db2.gz XXCJCELGZPZZEU-RDGATRHJSA-N 1 2 490.608 4.097 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013498473 555421093 /nfs/dbraw/zinc/42/10/93/555421093.db2.gz XXCJCELGZPZZEU-RDGATRHJSA-N 1 2 490.608 4.097 40 0 JIABLO Cc1cc(C)c2cc(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 ZINC000013499090 555427948 /nfs/dbraw/zinc/42/79/48/555427948.db2.gz MLINFAAKWWNNAF-SQJMNOBHSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cc(C)c2cc(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 ZINC000013499090 555427952 /nfs/dbraw/zinc/42/79/52/555427952.db2.gz MLINFAAKWWNNAF-SQJMNOBHSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500247 555438097 /nfs/dbraw/zinc/43/80/97/555438097.db2.gz RZFFPHJVQSFXQC-JTHBVZDNSA-N 1 2 466.630 4.265 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500247 555438099 /nfs/dbraw/zinc/43/80/99/555438099.db2.gz RZFFPHJVQSFXQC-JTHBVZDNSA-N 1 2 466.630 4.265 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](Cc3ccccc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500308 555438933 /nfs/dbraw/zinc/43/89/33/555438933.db2.gz VONMSZNKGWFJED-AHWVRZQESA-N 1 2 486.620 4.402 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](Cc3ccccc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500308 555438934 /nfs/dbraw/zinc/43/89/34/555438934.db2.gz VONMSZNKGWFJED-AHWVRZQESA-N 1 2 486.620 4.402 40 0 JIABLO Cc1cccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000013500380 555439717 /nfs/dbraw/zinc/43/97/17/555439717.db2.gz LSHSIEAWUKBUFE-LADGPHEKSA-N 1 2 464.614 4.316 40 0 JIABLO Cc1cccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000013500380 555439720 /nfs/dbraw/zinc/43/97/20/555439720.db2.gz LSHSIEAWUKBUFE-LADGPHEKSA-N 1 2 464.614 4.316 40 0 JIABLO Cc1cc2cc([C@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c2cc1C ZINC000019940766 555559187 /nfs/dbraw/zinc/55/91/87/555559187.db2.gz HGXZZUKWHBOZCY-RUZDIDTESA-N 1 2 454.578 4.394 40 0 JIABLO Cc1cc2cc([C@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c2cc1C ZINC000019940766 555559189 /nfs/dbraw/zinc/55/91/89/555559189.db2.gz HGXZZUKWHBOZCY-RUZDIDTESA-N 1 2 454.578 4.394 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000020050282 555619421 /nfs/dbraw/zinc/61/94/21/555619421.db2.gz FAVNRYNMZNETHJ-UHFFFAOYSA-N 1 2 485.993 4.225 40 0 JIABLO O=C(Nc1cccc(Cl)c1)OC[C@H](C[NH+]1CCOCC1)OC(=O)Nc1cccc(Cl)c1 ZINC000017302549 556253369 /nfs/dbraw/zinc/25/33/69/556253369.db2.gz UOLPXEQDKPJHKI-IBGZPJMESA-N 1 2 468.337 4.491 40 0 JIABLO Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c12 ZINC000019236440 556337045 /nfs/dbraw/zinc/33/70/45/556337045.db2.gz QYBAVQJFXTZEEV-RUZDIDTESA-N 1 2 454.578 4.476 40 0 JIABLO Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c12 ZINC000019236440 556337048 /nfs/dbraw/zinc/33/70/48/556337048.db2.gz QYBAVQJFXTZEEV-RUZDIDTESA-N 1 2 454.578 4.476 40 0 JIABLO Cc1cccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12 ZINC000019236492 556337337 /nfs/dbraw/zinc/33/73/37/556337337.db2.gz BTGRGSNTJYEFLD-UHFFFAOYSA-N 1 2 482.563 4.255 40 0 JIABLO Cc1cccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12 ZINC000019236492 556337341 /nfs/dbraw/zinc/33/73/41/556337341.db2.gz BTGRGSNTJYEFLD-UHFFFAOYSA-N 1 2 482.563 4.255 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499535 556348923 /nfs/dbraw/zinc/34/89/23/556348923.db2.gz AXBZTLSONRCFBE-DEOSSOPVSA-N 1 2 456.594 4.424 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499535 556348927 /nfs/dbraw/zinc/34/89/27/556348927.db2.gz AXBZTLSONRCFBE-DEOSSOPVSA-N 1 2 456.594 4.424 40 0 JIABLO O=S(=O)(c1cc(Cl)c(Cl)cc1Br)N1CC[NH+](Cc2ccccc2)CC1 ZINC000054363506 569590255 /nfs/dbraw/zinc/59/02/55/569590255.db2.gz XXIXCBVPOZXUOW-UHFFFAOYSA-N 1 2 464.212 4.262 40 0 JIABLO COC(=O)c1c(C)c(C)sc1NC(=O)C[N@@H+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1OC ZINC000008682519 569593015 /nfs/dbraw/zinc/59/30/15/569593015.db2.gz YYEOWAPNRSYDNJ-BLFHIAQRSA-N 1 2 486.634 4.467 40 0 JIABLO COC(=O)c1c(C)c(C)sc1NC(=O)C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1OC ZINC000008682519 569593016 /nfs/dbraw/zinc/59/30/16/569593016.db2.gz YYEOWAPNRSYDNJ-BLFHIAQRSA-N 1 2 486.634 4.467 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000033937316 569638888 /nfs/dbraw/zinc/63/88/88/569638888.db2.gz WGLRTVQVOMDASK-FYYLOGMGSA-N 1 2 482.629 4.047 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000033937316 569638890 /nfs/dbraw/zinc/63/88/90/569638890.db2.gz WGLRTVQVOMDASK-FYYLOGMGSA-N 1 2 482.629 4.047 40 0 JIABLO O=C(c1ccccc1)[C@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035190336 569677933 /nfs/dbraw/zinc/67/79/33/569677933.db2.gz QUGCUCOKYHBCCE-KWVNBMDYSA-N 1 2 483.955 4.355 40 0 JIABLO O=C(c1ccccc1)[C@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035190336 569677934 /nfs/dbraw/zinc/67/79/34/569677934.db2.gz QUGCUCOKYHBCCE-KWVNBMDYSA-N 1 2 483.955 4.355 40 0 JIABLO O=C1Nc2ccccc2[C@@]12C(=C(O)c1ccccc1)[C@@]1(C(=O)Nc3ccc(Cl)cc31)[N@H+]1CCC[C@H]12 ZINC000035190336 569677935 /nfs/dbraw/zinc/67/79/35/569677935.db2.gz QUGCUCOKYHBCCE-KWVNBMDYSA-N 1 2 483.955 4.355 40 0 JIABLO O=C1Nc2ccccc2[C@@]12C(=C(O)c1ccccc1)[C@@]1(C(=O)Nc3ccc(Cl)cc31)[N@@H+]1CCC[C@H]12 ZINC000035190336 569677936 /nfs/dbraw/zinc/67/79/36/569677936.db2.gz QUGCUCOKYHBCCE-KWVNBMDYSA-N 1 2 483.955 4.355 40 0 JIABLO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3-n3cc[nH+]c3)c2C)cc1 ZINC000038772106 569807634 /nfs/dbraw/zinc/80/76/34/569807634.db2.gz RDEJWCHEEKQKIJ-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000216343027 569878391 /nfs/dbraw/zinc/87/83/91/569878391.db2.gz CVJSINXZRFUALV-UHFFFAOYSA-N 1 2 495.004 4.422 40 0 JIABLO CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc2c(c1)CCCC2 ZINC000223112595 569899760 /nfs/dbraw/zinc/89/97/60/569899760.db2.gz RMPMSSIUIMJBRW-HSZRJFAPSA-N 1 2 490.069 4.036 40 0 JIABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1COCc1ccccc1 ZINC000224355408 569941732 /nfs/dbraw/zinc/94/17/32/569941732.db2.gz JHVQOCRWTWSDRX-UHFFFAOYSA-N 1 2 474.557 4.099 40 0 JIABLO COc1ccc2cc(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000231443475 570046678 /nfs/dbraw/zinc/04/66/78/570046678.db2.gz XDVOWZFLUKRJJY-ILBGXUMGSA-N 1 2 494.640 4.407 40 0 JIABLO COc1ccc2cc(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000231443475 570046679 /nfs/dbraw/zinc/04/66/79/570046679.db2.gz XDVOWZFLUKRJJY-ILBGXUMGSA-N 1 2 494.640 4.407 40 0 JIABLO CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CCCc1nc2ccccc2s1 ZINC000257276921 570131788 /nfs/dbraw/zinc/13/17/88/570131788.db2.gz NVRDDUIASBUHBO-SANMLTNESA-N 1 2 475.618 4.052 40 0 JIABLO COc1ccc(NC(=O)C[N@@H+]2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)cc1Cl ZINC000257293031 570136424 /nfs/dbraw/zinc/13/64/24/570136424.db2.gz QNWISDHLTUORNR-LADGPHEKSA-N 1 2 464.965 4.357 40 0 JIABLO COc1ccc(NC(=O)C[N@H+]2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)cc1Cl ZINC000257293031 570136425 /nfs/dbraw/zinc/13/64/25/570136425.db2.gz QNWISDHLTUORNR-LADGPHEKSA-N 1 2 464.965 4.357 40 0 JIABLO C[C@]1(O)C[N@H+](CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC[C@@H]1Oc1cccc(F)c1 ZINC000257298465 570137878 /nfs/dbraw/zinc/13/78/78/570137878.db2.gz RLTGZHUKRRVKLP-BDYUSTAISA-N 1 2 464.537 4.248 40 0 JIABLO C[C@]1(O)C[N@@H+](CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC[C@@H]1Oc1cccc(F)c1 ZINC000257298465 570137879 /nfs/dbraw/zinc/13/78/79/570137879.db2.gz RLTGZHUKRRVKLP-BDYUSTAISA-N 1 2 464.537 4.248 40 0 JIABLO COc1ccccc1Cc1cc(C(=O)N2CCC[C@H]2c2cccc(-c3c[nH+]cn3C)n2)ccn1 ZINC000257299246 570138171 /nfs/dbraw/zinc/13/81/71/570138171.db2.gz RPGVPCRVUBZWOV-DEOSSOPVSA-N 1 2 453.546 4.454 40 0 JIABLO CC(=O)n1cc(C[N@@H+]2CCO[C@H](c3c4cccnc4sc3C(=O)N(C)C)C2)c2ccccc21 ZINC000257306650 570140237 /nfs/dbraw/zinc/14/02/37/570140237.db2.gz SVFNHXNUJSKAJF-NRFANRHFSA-N 1 2 462.575 4.186 40 0 JIABLO CC(=O)n1cc(C[N@H+]2CCO[C@H](c3c4cccnc4sc3C(=O)N(C)C)C2)c2ccccc21 ZINC000257306650 570140239 /nfs/dbraw/zinc/14/02/39/570140239.db2.gz SVFNHXNUJSKAJF-NRFANRHFSA-N 1 2 462.575 4.186 40 0 JIABLO Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3ccccc3C[NH+]3CCOCC3)n2)c1 ZINC000257321460 570144741 /nfs/dbraw/zinc/14/47/41/570144741.db2.gz WBUDFSOEIBTMLH-HHHXNRCGSA-N 1 2 456.590 4.185 40 0 JIABLO Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)CCn3c[nH+]c4cc(C)c(C)cc43)CC2)cn1 ZINC000257324130 570145664 /nfs/dbraw/zinc/14/56/64/570145664.db2.gz WNHLOOWAHNAUOD-RUZDIDTESA-N 1 2 488.636 4.075 40 0 JIABLO COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H](c3cccc(-c4c[nH+]cn4C)n3)C2)cn1 ZINC000257330642 570147613 /nfs/dbraw/zinc/14/76/13/570147613.db2.gz XPHARKDHRAUCSG-JOCHJYFZSA-N 1 2 467.573 4.496 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Cl)ccc1N(C(C)=O)[C@H]2c1cccc(Br)c1 ZINC000261362035 570167433 /nfs/dbraw/zinc/16/74/33/570167433.db2.gz BVIXCPGNMBAZNO-GOSISDBHSA-O 1 2 478.779 4.188 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Br)c(O)c(OC)c1 ZINC000261362136 570167496 /nfs/dbraw/zinc/16/74/96/570167496.db2.gz CGBPOXMXVHJPDV-LJQANCHMSA-O 1 2 490.403 4.478 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(OC)c(O)c(OC)c1 ZINC000261362689 570167749 /nfs/dbraw/zinc/16/77/49/570167749.db2.gz DTVHDFKKJXVMAB-OAQYLSRUSA-O 1 2 455.560 4.114 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1OC(C)=O ZINC000261363559 570168084 /nfs/dbraw/zinc/16/80/84/570168084.db2.gz HNBOSFJWWIPKNX-DEOSSOPVSA-O 1 2 479.582 4.258 40 0 JIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(OC)c(OC)cc1Cl ZINC000261364035 570168387 /nfs/dbraw/zinc/16/83/87/570168387.db2.gz ZFJOFRAJWZWUFM-JOCHJYFZSA-O 1 2 487.989 4.223 40 0 JIABLO OCCCNc1nc(NCc2ccc(Br)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328964982 570179688 /nfs/dbraw/zinc/17/96/88/570179688.db2.gz CAAYKRUOOWKJSY-UHFFFAOYSA-N 1 2 497.315 4.055 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375040 194109483 /nfs/dbraw/zinc/10/94/83/194109483.db2.gz ILUDZJHIBYAHMI-GMAHTHKFSA-N 1 2 466.630 4.409 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375040 194109485 /nfs/dbraw/zinc/10/94/85/194109485.db2.gz ILUDZJHIBYAHMI-GMAHTHKFSA-N 1 2 466.630 4.409 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000012710987 195095026 /nfs/dbraw/zinc/09/50/26/195095026.db2.gz WPAHGFIPDJSEDH-MZNJEOGPSA-N 1 2 460.557 4.086 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000012710987 195095029 /nfs/dbraw/zinc/09/50/29/195095029.db2.gz WPAHGFIPDJSEDH-MZNJEOGPSA-N 1 2 460.557 4.086 40 0 JIABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057641614 195355328 /nfs/dbraw/zinc/35/53/28/195355328.db2.gz VPAQAAGAAMJUNL-DEOSSOPVSA-N 1 2 478.572 4.070 40 0 JIABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057641614 195355329 /nfs/dbraw/zinc/35/53/29/195355329.db2.gz VPAQAAGAAMJUNL-DEOSSOPVSA-N 1 2 478.572 4.070 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641452 195355373 /nfs/dbraw/zinc/35/53/73/195355373.db2.gz YAWXWTBZUPBAEB-LADGPHEKSA-N 1 2 464.614 4.379 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641452 195355376 /nfs/dbraw/zinc/35/53/76/195355376.db2.gz YAWXWTBZUPBAEB-LADGPHEKSA-N 1 2 464.614 4.379 40 0 JIABLO COc1ccc(OC)c(C(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000103530759 130641900 /nfs/dbraw/zinc/64/19/00/130641900.db2.gz HYEFXUCUMRPYIG-NFGXINMFSA-N 1 2 494.547 4.098 40 0 JIABLO COc1ccc(OC)c(C(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000103530759 130641903 /nfs/dbraw/zinc/64/19/03/130641903.db2.gz HYEFXUCUMRPYIG-NFGXINMFSA-N 1 2 494.547 4.098 40 0 JIABLO Cc1ccc(C)c(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000022428024 524118025 /nfs/dbraw/zinc/11/80/25/524118025.db2.gz PTQAVQULAUWNKO-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO C[C@@H](C(=O)NCc1ccc(-n2cc[nH+]c2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000020462303 524205520 /nfs/dbraw/zinc/20/55/20/524205520.db2.gz WPHMXGNFLRGLDF-FQEVSTJZSA-N 1 2 490.585 4.136 40 0 JIABLO Cc1cccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccccc2)c1C ZINC000020456196 524522203 /nfs/dbraw/zinc/52/22/03/524522203.db2.gz NJTQKCDIVRZFAG-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO Cc1cc(Cl)ccc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)S(=O)(=O)c1ccccc1 ZINC000022429283 524887972 /nfs/dbraw/zinc/88/79/72/524887972.db2.gz SCCVMTARPANDGH-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO Cc1ccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022430274 524891890 /nfs/dbraw/zinc/89/18/90/524891890.db2.gz SINQMTUZJCFKDX-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2-n2cc[nH+]c2)ccc1C ZINC000022518944 525271056 /nfs/dbraw/zinc/27/10/56/525271056.db2.gz JVHXWTAQMRQVJH-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO S=c1oc(-c2c3nnnn3nc(-c3ccccc3)c2-c2ccccc2)nn1C[NH+]1CCCCC1 ZINC000016491839 526388479 /nfs/dbraw/zinc/38/84/79/526388479.db2.gz BINJBLOJXAAPNV-UHFFFAOYSA-N 1 2 470.562 4.483 40 0 JIABLO O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]([C@@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000019366187 526709010 /nfs/dbraw/zinc/70/90/10/526709010.db2.gz NJOSICCSVABOEX-VSGBNLITSA-N 1 2 472.585 4.436 40 0 JIABLO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 ZINC000000875512 553812717 /nfs/dbraw/zinc/81/27/17/553812717.db2.gz RWCGOIZHWCROMF-UHFFFAOYSA-N 1 2 494.661 4.075 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495465 555407681 /nfs/dbraw/zinc/40/76/81/555407681.db2.gz QFIAJJXIDJERQE-ZCYQVOJMSA-N 1 2 472.593 4.004 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495465 555407688 /nfs/dbraw/zinc/40/76/88/555407688.db2.gz QFIAJJXIDJERQE-ZCYQVOJMSA-N 1 2 472.593 4.004 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499538 555432531 /nfs/dbraw/zinc/43/25/31/555432531.db2.gz JOJBSVNHEYDMNV-QHCPKHFHSA-N 1 2 480.638 4.383 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499538 555432535 /nfs/dbraw/zinc/43/25/35/555432535.db2.gz JOJBSVNHEYDMNV-QHCPKHFHSA-N 1 2 480.638 4.383 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499652 555433805 /nfs/dbraw/zinc/43/38/05/555433805.db2.gz DUKCOEIWSYCCSS-NRFANRHFSA-N 1 2 454.619 4.002 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499652 555433809 /nfs/dbraw/zinc/43/38/09/555433809.db2.gz DUKCOEIWSYCCSS-NRFANRHFSA-N 1 2 454.619 4.002 40 0 JIABLO Cc1cccc2cc(C[N@@H+](Cc3ccccc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500322 555438926 /nfs/dbraw/zinc/43/89/26/555438926.db2.gz DYZYWMBGQWJPTH-AHWVRZQESA-N 1 2 486.620 4.402 40 0 JIABLO Cc1cccc2cc(C[N@H+](Cc3ccccc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500322 555438928 /nfs/dbraw/zinc/43/89/28/555438928.db2.gz DYZYWMBGQWJPTH-AHWVRZQESA-N 1 2 486.620 4.402 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 ZINC000013500412 555439754 /nfs/dbraw/zinc/43/97/54/555439754.db2.gz AQRMBCAUPHRQDL-UPVQGACJSA-N 1 2 496.656 4.437 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 ZINC000013500412 555439762 /nfs/dbraw/zinc/43/97/62/555439762.db2.gz AQRMBCAUPHRQDL-UPVQGACJSA-N 1 2 496.656 4.437 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500409 555439877 /nfs/dbraw/zinc/43/98/77/555439877.db2.gz SKFDJKVKGODSKN-DHLKQENFSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013500409 555439879 /nfs/dbraw/zinc/43/98/79/555439879.db2.gz SKFDJKVKGODSKN-DHLKQENFSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cccc2cc(C[N@@H+](Cc3cccs3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500479 555440569 /nfs/dbraw/zinc/44/05/69/555440569.db2.gz VLNIUXFDVDFMOR-URXFXBBRSA-N 1 2 492.649 4.463 40 0 JIABLO Cc1cccc2cc(C[N@H+](Cc3cccs3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500479 555440572 /nfs/dbraw/zinc/44/05/72/555440572.db2.gz VLNIUXFDVDFMOR-URXFXBBRSA-N 1 2 492.649 4.463 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500868 555444920 /nfs/dbraw/zinc/44/49/20/555444920.db2.gz SGSWVYDSGNRMSY-XZOQPEGZSA-N 1 2 464.614 4.461 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500868 555444923 /nfs/dbraw/zinc/44/49/23/555444923.db2.gz SGSWVYDSGNRMSY-XZOQPEGZSA-N 1 2 464.614 4.461 40 0 JIABLO O=C(C[NH+]1CCCC1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1 ZINC000013564968 555500732 /nfs/dbraw/zinc/50/07/32/555500732.db2.gz BLUPFBGLHFSWJY-UHFFFAOYSA-N 1 2 450.539 4.186 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2cc(C)cc(C)c2)cc1 ZINC000020036333 555610890 /nfs/dbraw/zinc/61/08/90/555610890.db2.gz VDMOGSKIXYEXCA-UHFFFAOYSA-N 1 2 488.613 4.309 40 0 JIABLO O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000020041115 555613628 /nfs/dbraw/zinc/61/36/28/555613628.db2.gz XFZSVCOHIYJSDJ-UHFFFAOYSA-N 1 2 498.967 4.177 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2ccc(C)cc2C)cc1 ZINC000020108358 555643126 /nfs/dbraw/zinc/64/31/26/555643126.db2.gz OYQRQFJAVZOWJC-UHFFFAOYSA-N 1 2 488.613 4.309 40 0 JIABLO CCOC(=O)c1ccccc1NC(=O)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000020241821 555737627 /nfs/dbraw/zinc/73/76/27/555737627.db2.gz XBRKPLDXIHRGOH-UHFFFAOYSA-N 1 2 457.574 4.433 40 0 JIABLO COc1ccccc1C[NH+]1CCN([C@@H](c2nnnn2Cc2cccs2)c2ccc(C)cc2)CC1 ZINC000022929759 555982417 /nfs/dbraw/zinc/98/24/17/555982417.db2.gz NQTCFXLDIKHEHS-RUZDIDTESA-N 1 2 474.634 4.007 40 0 JIABLO Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCc4ccccc4C3)cc2c1 ZINC000019220848 556335002 /nfs/dbraw/zinc/33/50/02/556335002.db2.gz QFDKOZNMPDQFBL-VWLOTQADSA-N 1 2 454.578 4.476 40 0 JIABLO Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCc4ccccc4C3)cc2c1 ZINC000019220848 556335005 /nfs/dbraw/zinc/33/50/05/556335005.db2.gz QFDKOZNMPDQFBL-VWLOTQADSA-N 1 2 454.578 4.476 40 0 JIABLO CC(C)(C)c1ccc(C[N@H+](C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593446 556447567 /nfs/dbraw/zinc/44/75/67/556447567.db2.gz BCMYMRLPZJCJOQ-YADHBBJMSA-N 1 2 466.043 4.067 40 0 JIABLO CC(C)(C)c1ccc(C[N@@H+](C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593446 556447571 /nfs/dbraw/zinc/44/75/71/556447571.db2.gz BCMYMRLPZJCJOQ-YADHBBJMSA-N 1 2 466.043 4.067 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000033937315 569638817 /nfs/dbraw/zinc/63/88/17/569638817.db2.gz WGLRTVQVOMDASK-JTHBVZDNSA-N 1 2 482.629 4.047 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000033937315 569638818 /nfs/dbraw/zinc/63/88/18/569638818.db2.gz WGLRTVQVOMDASK-JTHBVZDNSA-N 1 2 482.629 4.047 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039755422 569811321 /nfs/dbraw/zinc/81/13/21/569811321.db2.gz GNFVQFZKUBULDI-UHFFFAOYSA-N 1 2 491.038 4.448 40 0 JIABLO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C[NH+]4CCOCC4)c3)cc2)c(C)c1 ZINC000044885921 569839786 /nfs/dbraw/zinc/83/97/86/569839786.db2.gz YLVVCDCGMJJXAA-UHFFFAOYSA-N 1 2 479.602 4.189 40 0 JIABLO Cc1ccc(N2C(=O)C[C@H](N3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000105330947 569852813 /nfs/dbraw/zinc/85/28/13/569852813.db2.gz CMKXAIQLUFAFFD-VWLOTQADSA-N 1 2 475.539 4.312 40 0 JIABLO Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)ccc1Cl ZINC000223155180 569901370 /nfs/dbraw/zinc/90/13/70/569901370.db2.gz BNKLFZUDBQEDDK-ZEQRLZLVSA-N 1 2 482.053 4.139 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1CCC[NH+]1CCOCC1 ZINC000223175503 569902060 /nfs/dbraw/zinc/90/20/60/569902060.db2.gz NLXGNMANLDSNGV-RPWUZVMVSA-N 1 2 482.053 4.221 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1CCC[NH+]1CCOCC1 ZINC000223205700 569903414 /nfs/dbraw/zinc/90/34/14/569903414.db2.gz CYUFAUBXDPDCMY-BJKOFHAPSA-N 1 2 453.656 4.083 40 0 JIABLO Cc1c(C)n(-c2ccccc2)c(C)c1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223207011 569903425 /nfs/dbraw/zinc/90/34/25/569903425.db2.gz CSRUMWOBLDLPFX-SXOMAYOGSA-N 1 2 489.689 4.492 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1CCC[NH+]1CCOCC1 ZINC000223205883 569903448 /nfs/dbraw/zinc/90/34/48/569903448.db2.gz CYUFAUBXDPDCMY-RPWUZVMVSA-N 1 2 453.656 4.083 40 0 JIABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1COc1cccc(C)c1 ZINC000224115074 569933653 /nfs/dbraw/zinc/93/36/53/569933653.db2.gz OCQDKYJZLFFPLB-UHFFFAOYSA-N 1 2 474.557 4.269 40 0 JIABLO CCCNC(=O)c1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1C ZINC000408624716 569979855 /nfs/dbraw/zinc/97/98/55/569979855.db2.gz RHIRLTVIIQONMC-UHFFFAOYSA-N 1 2 491.657 4.231 40 0 JIABLO COc1cc(C[NH+]2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1OC ZINC000225224605 569983763 /nfs/dbraw/zinc/98/37/63/569983763.db2.gz MQJZMOPCQUNHLX-UHFFFAOYSA-N 1 2 469.529 4.246 40 0 JIABLO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000408924930 570078163 /nfs/dbraw/zinc/07/81/63/570078163.db2.gz QSPFVRFVDAZFOR-UHFFFAOYSA-N 1 2 479.602 4.189 40 0 JIABLO CCC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500323 570101372 /nfs/dbraw/zinc/10/13/72/570101372.db2.gz BYTNJSRBXFOZCB-GGAORHGYSA-N 1 2 476.581 4.399 40 0 JIABLO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500323 570101373 /nfs/dbraw/zinc/10/13/73/570101373.db2.gz BYTNJSRBXFOZCB-GGAORHGYSA-N 1 2 476.581 4.399 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 ZINC000253500368 570101536 /nfs/dbraw/zinc/10/15/36/570101536.db2.gz HUANAKOPAVLNJY-IFMALSPDSA-N 1 2 468.602 4.213 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 ZINC000253500368 570101537 /nfs/dbraw/zinc/10/15/37/570101537.db2.gz HUANAKOPAVLNJY-IFMALSPDSA-N 1 2 468.602 4.213 40 0 JIABLO CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CCCn3c(C)[nH+]c4ccccc43)ccc2c1N ZINC000257238594 570119740 /nfs/dbraw/zinc/11/97/40/570119740.db2.gz HLSRZALMKMWIOJ-NRFANRHFSA-N 1 2 490.633 4.430 40 0 JIABLO Cc1cccc(Oc2nccnc2C2CCN(C(=O)c3ccccc3C[NH+]3CCOCC3)CC2)c1 ZINC000257249209 570122921 /nfs/dbraw/zinc/12/29/21/570122921.db2.gz JHHMBWMNPXKAOF-UHFFFAOYSA-N 1 2 472.589 4.429 40 0 JIABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC[C@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 ZINC000257275951 570131521 /nfs/dbraw/zinc/13/15/21/570131521.db2.gz NRROMQXRORBUAJ-RDGATRHJSA-N 1 2 451.954 4.428 40 0 JIABLO Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)c2cccc(Cn3cc[nH+]c3)c2)c1 ZINC000257283570 570133736 /nfs/dbraw/zinc/13/37/36/570133736.db2.gz OYWJFOSFVYXUDQ-IZZNHLLZSA-N 1 2 456.590 4.426 40 0 JIABLO COc1ccc(Oc2cc(C)nc([C@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)C3)n2)cc1 ZINC000257299279 570138214 /nfs/dbraw/zinc/13/82/14/570138214.db2.gz RPKHBDYHQQXBHV-QFIPXVFZSA-N 1 2 469.545 4.460 40 0 JIABLO NC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccc(Cn3cc[nH+]c3)c2)C1 ZINC000257321948 570145044 /nfs/dbraw/zinc/14/50/44/570145044.db2.gz WEAATQFSTGCKEV-GDLZYMKVSA-N 1 2 464.569 4.159 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@H](Cc2ccc3ccncc3c2)CC1 ZINC000257339124 570150074 /nfs/dbraw/zinc/15/00/74/570150074.db2.gz ZAHFECNURGDODY-QHCPKHFHSA-N 1 2 473.617 4.431 40 0 JIABLO COc1cc2c(cc1NC(=O)C[N@@H+]1CC[C@H](Oc3ccccc3)[C@@](C)(O)C1)oc1ccccc12 ZINC000257340225 570150410 /nfs/dbraw/zinc/15/04/10/570150410.db2.gz ZFDDSIMAMFKZLC-BDYUSTAISA-N 1 2 460.530 4.437 40 0 JIABLO COc1cc2c(cc1NC(=O)C[N@H+]1CC[C@H](Oc3ccccc3)[C@@](C)(O)C1)oc1ccccc12 ZINC000257340225 570150411 /nfs/dbraw/zinc/15/04/11/570150411.db2.gz ZFDDSIMAMFKZLC-BDYUSTAISA-N 1 2 460.530 4.437 40 0 JIABLO Cc1nn(C)c(C)c1NC(=O)C[N@@H+]1CCCC[C@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 ZINC000257340551 570150526 /nfs/dbraw/zinc/15/05/26/570150526.db2.gz ZGRGPWWGUZFHIA-IBGZPJMESA-N 1 2 487.530 4.261 40 0 JIABLO Cc1nn(C)c(C)c1NC(=O)C[N@H+]1CCCC[C@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 ZINC000257340551 570150527 /nfs/dbraw/zinc/15/05/27/570150527.db2.gz ZGRGPWWGUZFHIA-IBGZPJMESA-N 1 2 487.530 4.261 40 0 JIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000261361859 570167435 /nfs/dbraw/zinc/16/74/35/570167435.db2.gz BIERLILAWKDVHP-XMMPIXPASA-O 1 2 459.551 4.324 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000261362958 570167772 /nfs/dbraw/zinc/16/77/72/570167772.db2.gz FNEUPWPLXIGBSL-VWLOTQADSA-O 1 2 471.562 4.351 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001374806 194109430 /nfs/dbraw/zinc/10/94/30/194109430.db2.gz SBFRFYPYUCDCBN-FQEVSTJZSA-N 1 2 494.621 4.256 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001374806 194109431 /nfs/dbraw/zinc/10/94/31/194109431.db2.gz SBFRFYPYUCDCBN-FQEVSTJZSA-N 1 2 494.621 4.256 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000012637595 195068537 /nfs/dbraw/zinc/06/85/37/195068537.db2.gz KUMZXQGWMGJMKJ-BVZFJXPGSA-N 1 2 456.594 4.195 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000012637595 195068539 /nfs/dbraw/zinc/06/85/39/195068539.db2.gz KUMZXQGWMGJMKJ-BVZFJXPGSA-N 1 2 456.594 4.195 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057642076 195356194 /nfs/dbraw/zinc/35/61/94/195356194.db2.gz KNXIJXUBGUTMIC-DQEYMECFSA-N 1 2 486.620 4.312 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057642076 195356196 /nfs/dbraw/zinc/35/61/96/195356196.db2.gz KNXIJXUBGUTMIC-DQEYMECFSA-N 1 2 486.620 4.312 40 0 JIABLO CCOc1ccc2cc(CNc3ccc(N4CCN(c5cccc[nH+]5)CC4)cc3)c(=O)[nH]c2c1 ZINC000057712573 195357897 /nfs/dbraw/zinc/35/78/97/195357897.db2.gz LDHZGJVKXFWEEC-UHFFFAOYSA-N 1 2 455.562 4.261 40 0 JIABLO Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(C[C@H](c1ccccc1)[NH+]1CCOCC1)C(=O)O3 ZINC000057762209 195359398 /nfs/dbraw/zinc/35/93/98/195359398.db2.gz MEFLZTAAOIWOQX-XMMPIXPASA-N 1 2 469.545 4.117 40 0 JIABLO CCCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 ZINC000020150709 521256451 /nfs/dbraw/zinc/25/64/51/521256451.db2.gz LKMFXSOITMMFPV-UKDJSQQHSA-N 1 2 470.591 4.089 40 0 JIABLO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C1=O)CC2 ZINC000022609400 523031327 /nfs/dbraw/zinc/03/13/27/523031327.db2.gz CKIHARIZEMGVHQ-QGZVFWFLSA-N 1 2 468.859 4.066 40 0 JIABLO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C1=O)CC2 ZINC000022609400 523031337 /nfs/dbraw/zinc/03/13/37/523031337.db2.gz CKIHARIZEMGVHQ-QGZVFWFLSA-N 1 2 468.859 4.066 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006198068 524058165 /nfs/dbraw/zinc/05/81/65/524058165.db2.gz PFWGHMMVUYCIOK-DEOSSOPVSA-N 1 2 460.557 4.086 40 0 JIABLO Cc1ccc(CN(c2ccc(C(=O)NCc3ccccc3-n3cc[nH+]c3)cc2)S(C)(=O)=O)cc1 ZINC000020490939 524421958 /nfs/dbraw/zinc/42/19/58/524421958.db2.gz DOYJFPHFXVNCLD-UHFFFAOYSA-N 1 2 474.586 4.077 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000006409898 554535098 /nfs/dbraw/zinc/53/50/98/554535098.db2.gz OYUOSKHJKQDLII-SQHAQQRYSA-N 1 2 498.631 4.046 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442364 554536374 /nfs/dbraw/zinc/53/63/74/554536374.db2.gz PYHODRSSOIBNIG-FYSMJZIKSA-N 1 2 460.557 4.140 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442364 554536376 /nfs/dbraw/zinc/53/63/76/554536376.db2.gz PYHODRSSOIBNIG-FYSMJZIKSA-N 1 2 460.557 4.140 40 0 JIABLO COc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2cccs2)[N@H+]2C=Cc4ccccc4[C@@H]32)cc1 ZINC000009331609 555101378 /nfs/dbraw/zinc/10/13/78/555101378.db2.gz BPVUKDFLTUMRHL-LWSSLDFYSA-N 1 2 470.550 4.151 40 0 JIABLO COc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2cccs2)[N@@H+]2C=Cc4ccccc4[C@@H]32)cc1 ZINC000009331609 555101379 /nfs/dbraw/zinc/10/13/79/555101379.db2.gz BPVUKDFLTUMRHL-LWSSLDFYSA-N 1 2 470.550 4.151 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499101 555427996 /nfs/dbraw/zinc/42/79/96/555427996.db2.gz DFSPRESIXFLZCZ-VWLOTQADSA-N 1 2 474.609 4.177 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499101 555427999 /nfs/dbraw/zinc/42/79/99/555427999.db2.gz DFSPRESIXFLZCZ-VWLOTQADSA-N 1 2 474.609 4.177 40 0 JIABLO Cc1ccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C ZINC000013499158 555428783 /nfs/dbraw/zinc/42/87/83/555428783.db2.gz DUDJQILKWMQZMJ-WIOPSUGQSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1ccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C ZINC000013499158 555428785 /nfs/dbraw/zinc/42/87/85/555428785.db2.gz DUDJQILKWMQZMJ-WIOPSUGQSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1ccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C ZINC000013499159 555428998 /nfs/dbraw/zinc/42/89/98/555428998.db2.gz DUDJQILKWMQZMJ-DHLKQENFSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1ccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C ZINC000013499159 555429001 /nfs/dbraw/zinc/42/90/01/555429001.db2.gz DUDJQILKWMQZMJ-DHLKQENFSA-N 1 2 490.608 4.151 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499507 555432321 /nfs/dbraw/zinc/43/23/21/555432321.db2.gz WVBHGHSMFQPRCN-JOCHJYFZSA-N 1 2 454.619 4.002 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499507 555432323 /nfs/dbraw/zinc/43/23/23/555432323.db2.gz WVBHGHSMFQPRCN-JOCHJYFZSA-N 1 2 454.619 4.002 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013500415 555440161 /nfs/dbraw/zinc/44/01/61/555440161.db2.gz DOADQHMYMZNLAT-NOZRDPDXSA-N 1 2 494.640 4.407 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013500415 555440162 /nfs/dbraw/zinc/44/01/62/555440162.db2.gz DOADQHMYMZNLAT-NOZRDPDXSA-N 1 2 494.640 4.407 40 0 JIABLO Cc1cccc2cc(C[N@@H+](Cc3cccs3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500478 555440537 /nfs/dbraw/zinc/44/05/37/555440537.db2.gz VLNIUXFDVDFMOR-XUZZJYLKSA-N 1 2 492.649 4.463 40 0 JIABLO Cc1cccc2cc(C[N@H+](Cc3cccs3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500478 555440539 /nfs/dbraw/zinc/44/05/39/555440539.db2.gz VLNIUXFDVDFMOR-XUZZJYLKSA-N 1 2 492.649 4.463 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500735 555443410 /nfs/dbraw/zinc/44/34/10/555443410.db2.gz UTGPDNXZJGEGMO-GMAHTHKFSA-N 1 2 482.629 4.191 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500735 555443412 /nfs/dbraw/zinc/44/34/12/555443412.db2.gz UTGPDNXZJGEGMO-GMAHTHKFSA-N 1 2 482.629 4.191 40 0 JIABLO Cc1cccc(N2CC[NH+]([C@@H](c3nnnn3C(C)(C)C)c3cc4ccc(C)c(C)c4[nH]c3=O)CC2)c1C ZINC000019973044 555574921 /nfs/dbraw/zinc/57/49/21/555574921.db2.gz MTBNELULFCJAAM-AREMUKBSSA-N 1 2 499.663 4.415 40 0 JIABLO Cc1ccc(N2C(=O)C[C@@H](N3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000022711711 555946005 /nfs/dbraw/zinc/94/60/05/555946005.db2.gz CMKXAIQLUFAFFD-RUZDIDTESA-N 1 2 475.539 4.312 40 0 JIABLO Cc1cccc(CC[N@H+](Cc2nnnn2Cc2ccco2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1 ZINC000019234882 556336749 /nfs/dbraw/zinc/33/67/49/556336749.db2.gz UZUBRIZJWIYSMS-UHFFFAOYSA-N 1 2 482.588 4.326 40 0 JIABLO Cc1cccc(CC[N@@H+](Cc2nnnn2Cc2ccco2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1 ZINC000019234882 556336750 /nfs/dbraw/zinc/33/67/50/556336750.db2.gz UZUBRIZJWIYSMS-UHFFFAOYSA-N 1 2 482.588 4.326 40 0 JIABLO O=C(c1ccc(Oc2ccccc2)cc1)[C@H]([C@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000019366183 556345744 /nfs/dbraw/zinc/34/57/44/556345744.db2.gz NJOSICCSVABOEX-NSOVKSMOSA-N 1 2 472.585 4.436 40 0 JIABLO O=S1(=O)C[C@@H]2[NH+]=C(SCc3ccc(Br)cc3)N(Cc3ccc(Cl)cc3)[C@@H]2C1 ZINC000032508713 556443514 /nfs/dbraw/zinc/44/35/14/556443514.db2.gz IRRVRGIHKKMYPJ-ZWKOTPCHSA-N 1 2 485.856 4.373 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000033936965 569638179 /nfs/dbraw/zinc/63/81/79/569638179.db2.gz GRITVGFGGYFOHV-NOZRDPDXSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000033936965 569638181 /nfs/dbraw/zinc/63/81/81/569638181.db2.gz GRITVGFGGYFOHV-NOZRDPDXSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937084 569638418 /nfs/dbraw/zinc/63/84/18/569638418.db2.gz GQXATHXAOSHTBJ-JWQCQUIFSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937084 569638419 /nfs/dbraw/zinc/63/84/19/569638419.db2.gz GQXATHXAOSHTBJ-JWQCQUIFSA-N 1 2 486.620 4.464 40 0 JIABLO O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@H](c1ccc(Cl)cc1)[NH+]1CCN(c2ccccn2)CC1 ZINC000101016693 569779494 /nfs/dbraw/zinc/77/94/94/569779494.db2.gz CXLPPXKRRDPESG-AHWVRZQESA-N 1 2 460.965 4.323 40 0 JIABLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1C1CCCCC1 ZINC000223137092 569900705 /nfs/dbraw/zinc/90/07/05/569900705.db2.gz SWIYHWQCAFIHTM-RPBOFIJWSA-N 1 2 467.683 4.310 40 0 JIABLO Cc1c(C)n(-c2ccccc2)c(C)c1[C@H]1[C@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223164367 569901626 /nfs/dbraw/zinc/90/16/26/569901626.db2.gz YCPVDPAMMHQUAU-UIOOFZCWSA-N 1 2 475.662 4.102 40 0 JIABLO COc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)cc1C(=O)N1CCCCC1 ZINC000224956360 569964969 /nfs/dbraw/zinc/96/49/69/569964969.db2.gz PYCNPNXDUWGHJC-UHFFFAOYSA-N 1 2 457.596 4.112 40 0 JIABLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)cc1 ZINC000408626970 569980936 /nfs/dbraw/zinc/98/09/36/569980936.db2.gz YRGFYDKZSHOXRM-VMPITWQZSA-N 1 2 475.614 4.267 40 0 JIABLO O=C(Nc1ccc(OCC[NH+]2CCOCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 ZINC000225582098 570007413 /nfs/dbraw/zinc/00/74/13/570007413.db2.gz PEJHBVUIFWDFTA-UHFFFAOYSA-N 1 2 479.404 4.391 40 0 JIABLO O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000225833017 570023980 /nfs/dbraw/zinc/02/39/80/570023980.db2.gz GCKSFYWYWOEOSE-UHFFFAOYSA-N 1 2 496.567 4.409 40 0 JIABLO COC(=O)c1ccc(C)c(NC(=O)c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)cc2)c1 ZINC000408921110 570077227 /nfs/dbraw/zinc/07/72/27/570077227.db2.gz SLYAYDQFCQRSES-UHFFFAOYSA-N 1 2 457.574 4.352 40 0 JIABLO CC(C)[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253616923 570104972 /nfs/dbraw/zinc/10/49/72/570104972.db2.gz VWOLFWAZZHIGSN-HYBUGGRVSA-N 1 2 494.596 4.149 40 0 JIABLO CC(C)[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253616923 570104974 /nfs/dbraw/zinc/10/49/74/570104974.db2.gz VWOLFWAZZHIGSN-HYBUGGRVSA-N 1 2 494.596 4.149 40 0 JIABLO CC(=O)c1ccc(NC(=O)C[N@@H+]2CC[C@H]3O[C@H]4c5ccc(O)cc5OC(C)(C)[C@@H]4C[C@@H]3C2)cc1 ZINC000257219333 570114051 /nfs/dbraw/zinc/11/40/51/570114051.db2.gz DGLIIVSTORMTSN-DDKMDXNESA-N 1 2 464.562 4.173 40 0 JIABLO CC(=O)c1ccc(NC(=O)C[N@H+]2CC[C@H]3O[C@H]4c5ccc(O)cc5OC(C)(C)[C@@H]4C[C@@H]3C2)cc1 ZINC000257219333 570114052 /nfs/dbraw/zinc/11/40/52/570114052.db2.gz DGLIIVSTORMTSN-DDKMDXNESA-N 1 2 464.562 4.173 40 0 JIABLO NC(=O)C[C@@]1(COc2cccc(Cl)c2)C[N@H+](Cc2cccn2-c2ccccc2Cl)CCO1 ZINC000257234662 570118436 /nfs/dbraw/zinc/11/84/36/570118436.db2.gz GUOJPTQLAKVUHV-DEOSSOPVSA-N 1 2 474.388 4.310 40 0 JIABLO NC(=O)C[C@@]1(COc2cccc(Cl)c2)C[N@@H+](Cc2cccn2-c2ccccc2Cl)CCO1 ZINC000257234662 570118437 /nfs/dbraw/zinc/11/84/37/570118437.db2.gz GUOJPTQLAKVUHV-DEOSSOPVSA-N 1 2 474.388 4.310 40 0 JIABLO COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)C[N@H+](C)Cc3ccccc3F)C2)o1 ZINC000257249144 570122948 /nfs/dbraw/zinc/12/29/48/570122948.db2.gz JGZSXBSTUHGWMI-NRFANRHFSA-N 1 2 451.542 4.251 40 0 JIABLO COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)C[N@@H+](C)Cc3ccccc3F)C2)o1 ZINC000257249144 570122949 /nfs/dbraw/zinc/12/29/49/570122949.db2.gz JGZSXBSTUHGWMI-NRFANRHFSA-N 1 2 451.542 4.251 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@@H](Cc2cccc3ncccc23)CC1 ZINC000257251601 570123594 /nfs/dbraw/zinc/12/35/94/570123594.db2.gz JRKVZXOZDPTUBY-HSZRJFAPSA-N 1 2 473.617 4.431 40 0 JIABLO CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)C[C@H]3C[C@@H]21 ZINC000257258606 570125785 /nfs/dbraw/zinc/12/57/85/570125785.db2.gz KUTAELXBWMZJLI-BESOESOGSA-N 1 2 473.573 4.417 40 0 JIABLO CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)C[C@@H]3C[C@H]21 ZINC000257258608 570125802 /nfs/dbraw/zinc/12/58/02/570125802.db2.gz KUTAELXBWMZJLI-LSAVBLLPSA-N 1 2 473.573 4.417 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@H](Cc2ccc3ncccc3c2)C1 ZINC000257263080 570127288 /nfs/dbraw/zinc/12/72/88/570127288.db2.gz LOHXRIGVAHMSGM-HSZRJFAPSA-N 1 2 459.590 4.041 40 0 JIABLO O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257268223 570128951 /nfs/dbraw/zinc/12/89/51/570128951.db2.gz MKTAVTHSCOCZSV-JOCHJYFZSA-N 1 2 459.521 4.384 40 0 JIABLO COc1ccc(C[N@@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1O ZINC000257276077 570131428 /nfs/dbraw/zinc/13/14/28/570131428.db2.gz NSGLEGGWJKKUIO-AREMUKBSSA-N 1 2 489.012 4.107 40 0 JIABLO COc1ccc(C[N@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1O ZINC000257276077 570131429 /nfs/dbraw/zinc/13/14/29/570131429.db2.gz NSGLEGGWJKKUIO-AREMUKBSSA-N 1 2 489.012 4.107 40 0 JIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000261363335 570167869 /nfs/dbraw/zinc/16/78/69/570167869.db2.gz GWJAITCEIXFMER-QHCPKHFHSA-O 1 2 494.000 4.310 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(OCC)c1 ZINC000261366436 570169527 /nfs/dbraw/zinc/16/95/27/570169527.db2.gz ZSXBLLFZIPDGOV-QHCPKHFHSA-O 1 2 451.572 4.341 40 0 JIABLO Fc1cc(I)ccc1Nc1cc(C2CC2)[nH+]c(NC2CCCCC2)n1 ZINC000328973762 570180135 /nfs/dbraw/zinc/18/01/35/570180135.db2.gz FDQGVRHKMXZNOG-UHFFFAOYSA-N 1 2 452.315 4.430 40 0 JIABLO COC(=O)c1c2c(sc1NC(=O)CSCc1ccccc1Br)C[N@@H+](C)CC2 ZINC000408563484 570202265 /nfs/dbraw/zinc/20/22/65/570202265.db2.gz NIHHDRZCNQSUBC-UHFFFAOYSA-N 1 2 469.426 4.157 40 0 JIABLO COC(=O)c1c2c(sc1NC(=O)CSCc1ccccc1Br)C[N@H+](C)CC2 ZINC000408563484 570202266 /nfs/dbraw/zinc/20/22/66/570202266.db2.gz NIHHDRZCNQSUBC-UHFFFAOYSA-N 1 2 469.426 4.157 40 0 JIABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000000916842 193967236 /nfs/dbraw/zinc/96/72/36/193967236.db2.gz FKNLGTBPNSELAQ-UHFFFAOYSA-N 1 2 485.053 4.275 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374560 194109209 /nfs/dbraw/zinc/10/92/09/194109209.db2.gz KXUDAFRBNBLDIR-QHCPKHFHSA-N 1 2 490.589 4.380 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374560 194109212 /nfs/dbraw/zinc/10/92/12/194109212.db2.gz KXUDAFRBNBLDIR-QHCPKHFHSA-N 1 2 490.589 4.380 40 0 JIABLO Cc1nc2cc(C(F)(F)F)ccc2n1C1CC[NH+](Cc2nnnn2Cc2ccc(F)cc2)CC1 ZINC000001380363 194112937 /nfs/dbraw/zinc/11/29/37/194112937.db2.gz JWHUIGLVTBTIOB-UHFFFAOYSA-N 1 2 473.478 4.375 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641443 195355341 /nfs/dbraw/zinc/35/53/41/195355341.db2.gz ILUDZJHIBYAHMI-JTHBVZDNSA-N 1 2 466.630 4.409 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641443 195355343 /nfs/dbraw/zinc/35/53/43/195355343.db2.gz ILUDZJHIBYAHMI-JTHBVZDNSA-N 1 2 466.630 4.409 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641677 195355979 /nfs/dbraw/zinc/35/59/79/195355979.db2.gz WQFNPHBXWVTAOO-REWPJTCUSA-N 1 2 466.630 4.409 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641677 195355981 /nfs/dbraw/zinc/35/59/81/195355981.db2.gz WQFNPHBXWVTAOO-REWPJTCUSA-N 1 2 466.630 4.409 40 0 JIABLO COc1ccc(C(=O)c2c(C)n(CC[NH+]3CCOCC3)c3cc(Br)ccc32)cc1 ZINC000013742513 523779423 /nfs/dbraw/zinc/77/94/23/523779423.db2.gz DUYGSAPQVOBOCS-UHFFFAOYSA-N 1 2 457.368 4.284 40 0 in-vitro JIABLO Cc1cccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000020451370 524522216 /nfs/dbraw/zinc/52/22/16/524522216.db2.gz YOGQCSJCXDACPZ-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000022525462 526650073 /nfs/dbraw/zinc/65/00/73/526650073.db2.gz VGNDLVTWCFDTKJ-RUZDIDTESA-N 1 2 458.543 4.170 40 0 JIABLO O=C1CCCc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc(Nc3ccc(Cl)cc3)c21 ZINC000020503110 526986330 /nfs/dbraw/zinc/98/63/30/526986330.db2.gz HVMCYLPNGRIVHR-UHFFFAOYSA-N 1 2 491.979 4.444 40 0 JIABLO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1cc(I)ccc1Cl ZINC000016401463 527168736 /nfs/dbraw/zinc/16/87/36/527168736.db2.gz APABEGNXCQUZRN-UHFFFAOYSA-N 1 2 456.711 4.029 40 0 JIABLO COc1ccc(OC)c(-c2csc(N(CCC[NH+]3CCOCC3)C(=O)c3ccccc3)n2)c1 ZINC000000881178 553817865 /nfs/dbraw/zinc/81/78/65/553817865.db2.gz DTKBBZJSVULDRV-UHFFFAOYSA-N 1 2 467.591 4.196 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 ZINC000000926835 553863075 /nfs/dbraw/zinc/86/30/75/553863075.db2.gz RFIOIHMWFHIBMG-UHFFFAOYSA-N 1 2 478.600 4.425 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 ZINC000000926835 553863077 /nfs/dbraw/zinc/86/30/77/553863077.db2.gz RFIOIHMWFHIBMG-UHFFFAOYSA-N 1 2 478.600 4.425 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)cc2c1 ZINC000000927994 553865182 /nfs/dbraw/zinc/86/51/82/553865182.db2.gz RAKKMVUXXMDPLU-UHFFFAOYSA-N 1 2 450.587 4.363 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)cc2c1 ZINC000000927994 553865185 /nfs/dbraw/zinc/86/51/85/553865185.db2.gz RAKKMVUXXMDPLU-UHFFFAOYSA-N 1 2 450.587 4.363 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006321391 554530955 /nfs/dbraw/zinc/53/09/55/554530955.db2.gz MSWLAJBCJDCXON-SSOJOUAXSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006321391 554530957 /nfs/dbraw/zinc/53/09/57/554530957.db2.gz MSWLAJBCJDCXON-SSOJOUAXSA-N 1 2 472.593 4.010 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494648 555405511 /nfs/dbraw/zinc/40/55/11/555405511.db2.gz VDYOLKRBAYODPC-UKILVPOCSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494648 555405515 /nfs/dbraw/zinc/40/55/15/555405515.db2.gz VDYOLKRBAYODPC-UKILVPOCSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494766 555406506 /nfs/dbraw/zinc/40/65/06/555406506.db2.gz UFTGYIDSTHNUTN-DQEYMECFSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494766 555406509 /nfs/dbraw/zinc/40/65/09/555406509.db2.gz UFTGYIDSTHNUTN-DQEYMECFSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495002 555406783 /nfs/dbraw/zinc/40/67/83/555406783.db2.gz LLKUXIIFVDUPNR-ZCYQVOJMSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495002 555406786 /nfs/dbraw/zinc/40/67/86/555406786.db2.gz LLKUXIIFVDUPNR-ZCYQVOJMSA-N 1 2 490.583 4.295 40 0 JIABLO Cc1ccc2cc(C[N@@H+](Cc3cccs3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 ZINC000013498536 555421638 /nfs/dbraw/zinc/42/16/38/555421638.db2.gz ASYYNXHXXUKNSR-XUZZJYLKSA-N 1 2 492.649 4.463 40 0 JIABLO Cc1ccc2cc(C[N@H+](Cc3cccs3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 ZINC000013498536 555421641 /nfs/dbraw/zinc/42/16/41/555421641.db2.gz ASYYNXHXXUKNSR-XUZZJYLKSA-N 1 2 492.649 4.463 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498715 555423788 /nfs/dbraw/zinc/42/37/88/555423788.db2.gz JMIVVHXXIZMIFS-GMAHTHKFSA-N 1 2 482.629 4.047 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498715 555423792 /nfs/dbraw/zinc/42/37/92/555423792.db2.gz JMIVVHXXIZMIFS-GMAHTHKFSA-N 1 2 482.629 4.047 40 0 JIABLO COc1ccc2cc(C[N@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498723 555423897 /nfs/dbraw/zinc/42/38/97/555423897.db2.gz ZBFSQKYNNKNOPS-VWNXMTODSA-N 1 2 480.613 4.017 40 0 JIABLO COc1ccc2cc(C[N@@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498723 555423899 /nfs/dbraw/zinc/42/38/99/555423899.db2.gz ZBFSQKYNNKNOPS-VWNXMTODSA-N 1 2 480.613 4.017 40 0 JIABLO Cc1cc(C)c2cc(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498999 555427211 /nfs/dbraw/zinc/42/72/11/555427211.db2.gz QKQYIDIPHIKRSI-REWPJTCUSA-N 1 2 466.630 4.265 40 0 JIABLO Cc1cc(C)c2cc(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498999 555427213 /nfs/dbraw/zinc/42/72/13/555427213.db2.gz QKQYIDIPHIKRSI-REWPJTCUSA-N 1 2 466.630 4.265 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499102 555427987 /nfs/dbraw/zinc/42/79/87/555427987.db2.gz AJFHSPCWLIIPQN-RUZDIDTESA-N 1 2 492.599 4.316 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499102 555427990 /nfs/dbraw/zinc/42/79/90/555427990.db2.gz AJFHSPCWLIIPQN-RUZDIDTESA-N 1 2 492.599 4.316 40 0 JIABLO CCc1cccc(C)c1NC(=O)C[NH+]1CCC(NC(=O)c2ccccc2Br)CC1 ZINC000013562889 555497814 /nfs/dbraw/zinc/49/78/14/555497814.db2.gz NGEBOGRLLRQAKH-UHFFFAOYSA-N 1 2 458.400 4.153 40 0 JIABLO Cn1c(SCc2ccccc2)nnc1[C@@H]1CCC[N@H+](CC(=O)Nc2ccc3c(c2)CCC3)C1 ZINC000013565167 555501204 /nfs/dbraw/zinc/50/12/04/555501204.db2.gz STIKSOOHBTVFJS-JOCHJYFZSA-N 1 2 461.635 4.414 40 0 JIABLO Cn1c(SCc2ccccc2)nnc1[C@@H]1CCC[N@@H+](CC(=O)Nc2ccc3c(c2)CCC3)C1 ZINC000013565167 555501207 /nfs/dbraw/zinc/50/12/07/555501207.db2.gz STIKSOOHBTVFJS-JOCHJYFZSA-N 1 2 461.635 4.414 40 0 JIABLO COc1ccccc1N1C(=O)C[C@@H](N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O ZINC000022749689 555952096 /nfs/dbraw/zinc/95/20/96/555952096.db2.gz KHCCXOHYXLRAGS-XMMPIXPASA-N 1 2 491.538 4.013 40 0 JIABLO COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CCc3c(C)cc(OCC[NH+]4CCOCC4)c(C)c3C2)cc1 ZINC000015709118 555953669 /nfs/dbraw/zinc/95/36/69/555953669.db2.gz MVDMPCOVPQPSOG-XUZZJYLKSA-N 1 2 480.649 4.080 40 0 biogenic,in-vitro JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000013023213 556212442 /nfs/dbraw/zinc/21/24/42/556212442.db2.gz CARXPPPRFAEQTJ-KBMIEXCESA-N 1 2 456.594 4.141 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000013023213 556212446 /nfs/dbraw/zinc/21/24/46/556212446.db2.gz CARXPPPRFAEQTJ-KBMIEXCESA-N 1 2 456.594 4.141 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3C)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000019221064 556335239 /nfs/dbraw/zinc/33/52/39/556335239.db2.gz YCQWGCLRFWMZPE-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3C)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000019221064 556335241 /nfs/dbraw/zinc/33/52/41/556335241.db2.gz YCQWGCLRFWMZPE-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO O=C(C[NH+]1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1)Nc1nccs1 ZINC000036708919 569780250 /nfs/dbraw/zinc/78/02/50/569780250.db2.gz BHDCXEGNJIEDFQ-UHFFFAOYSA-N 1 2 461.591 4.423 40 0 JIABLO COCc1nn2c(ncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1cccc(Cl)c1 ZINC000038829833 569808460 /nfs/dbraw/zinc/80/84/60/569808460.db2.gz IQCJNXMFJWIIGR-UHFFFAOYSA-N 1 2 490.007 4.463 40 0 JIABLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1C1CCCC1 ZINC000223180293 569902300 /nfs/dbraw/zinc/90/23/00/569902300.db2.gz NTIBJGYDOMHOKI-LOSJGSFVSA-N 1 2 467.683 4.310 40 0 JIABLO COc1cc(C[NH+]2CCN(C(=S)Nc3cccc(C)c3Cl)CC2)cc(OC)c1OC ZINC000225223218 569983674 /nfs/dbraw/zinc/98/36/74/569983674.db2.gz NCMGUNBRIJNVPF-UHFFFAOYSA-N 1 2 450.004 4.189 40 0 JIABLO CCCCCOc1ccc([C@@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408703154 570023158 /nfs/dbraw/zinc/02/31/58/570023158.db2.gz DUIGUKCXSAWDGT-XMMPIXPASA-N 1 2 477.565 4.445 40 0 JIABLO COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000408703679 570023482 /nfs/dbraw/zinc/02/34/82/570023482.db2.gz GEQOPVBSPOHDLX-SANMLTNESA-N 1 2 497.555 4.455 40 0 JIABLO COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)[N@@H+](C[C@H]2CCCO2)[C@@H]1c1ccc(C)cc1 ZINC000245227890 570055310 /nfs/dbraw/zinc/05/53/10/570055310.db2.gz XNKGFLZXLXPLSX-YQIMAOPZSA-N 1 2 479.573 4.355 40 0 JIABLO COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)[N@H+](C[C@H]2CCCO2)[C@@H]1c1ccc(C)cc1 ZINC000245227890 570055312 /nfs/dbraw/zinc/05/53/12/570055312.db2.gz XNKGFLZXLXPLSX-YQIMAOPZSA-N 1 2 479.573 4.355 40 0 JIABLO CCC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500445 570101969 /nfs/dbraw/zinc/10/19/69/570101969.db2.gz OJIUSQYEHOQGRM-ZJSXRUAMSA-N 1 2 476.581 4.399 40 0 JIABLO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500445 570101971 /nfs/dbraw/zinc/10/19/71/570101971.db2.gz OJIUSQYEHOQGRM-ZJSXRUAMSA-N 1 2 476.581 4.399 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@@H](Cc2cccc3cccnc32)C1 ZINC000257246845 570122155 /nfs/dbraw/zinc/12/21/55/570122155.db2.gz IWBHJUMKSCDRRR-QFIPXVFZSA-N 1 2 459.590 4.041 40 0 JIABLO O=C(C[N@@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1nc2ccc(Cl)cc2s1 ZINC000257247890 570122573 /nfs/dbraw/zinc/12/25/73/570122573.db2.gz JBADLYQPTBCULX-REWPJTCUSA-N 1 2 457.983 4.338 40 0 JIABLO O=C(C[N@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1nc2ccc(Cl)cc2s1 ZINC000257247890 570122575 /nfs/dbraw/zinc/12/25/75/570122575.db2.gz JBADLYQPTBCULX-REWPJTCUSA-N 1 2 457.983 4.338 40 0 JIABLO Cc1cc(Nc2cc(CC3CCN(C(=O)[C@@H](c4ccccc4F)[NH+](C)C)CC3)nc(C3CC3)n2)n[nH]1 ZINC000257250050 570123189 /nfs/dbraw/zinc/12/31/89/570123189.db2.gz JKUMCKONGVZWCX-RUZDIDTESA-N 1 2 491.615 4.352 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@H](Cc2ccc3ncccc3c2)C1 ZINC000257257988 570125640 /nfs/dbraw/zinc/12/56/40/570125640.db2.gz KRXRECYCSZWVFB-HSZRJFAPSA-N 1 2 459.590 4.041 40 0 JIABLO Cc1n[nH]c(C)c1NC(=O)C[N@H+]1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257295170 570137014 /nfs/dbraw/zinc/13/70/14/570137014.db2.gz QXGGEJFVKVMNLZ-HXUWFJFHSA-N 1 2 468.005 4.369 40 0 JIABLO Cc1n[nH]c(C)c1NC(=O)C[N@@H+]1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257295170 570137015 /nfs/dbraw/zinc/13/70/15/570137015.db2.gz QXGGEJFVKVMNLZ-HXUWFJFHSA-N 1 2 468.005 4.369 40 0 JIABLO CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)C[C@H]3C[C@H]21 ZINC000257295474 570137076 /nfs/dbraw/zinc/13/70/76/570137076.db2.gz QYKYXEYDGKETBY-DWVBLMAMSA-N 1 2 473.573 4.417 40 0 JIABLO COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)C[N@H+](C)Cc4ccccn4)CC3)C[C@@H]1C(C)(C)O2 ZINC000257333391 570148557 /nfs/dbraw/zinc/14/85/57/570148557.db2.gz YBIOZSSAFZXCPF-JYFHCDHNSA-N 1 2 479.621 4.080 40 0 JIABLO COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)C[N@@H+](C)Cc4ccccn4)CC3)C[C@@H]1C(C)(C)O2 ZINC000257333391 570148558 /nfs/dbraw/zinc/14/85/58/570148558.db2.gz YBIOZSSAFZXCPF-JYFHCDHNSA-N 1 2 479.621 4.080 40 0 JIABLO CCc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)CCNc2ncnc3ccc(C)cc32)n1 ZINC000257337070 570149584 /nfs/dbraw/zinc/14/95/84/570149584.db2.gz YRGMJPWUZFZAOV-JOCHJYFZSA-N 1 2 455.566 4.247 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@@H](Cc2ccc3ccncc3c2)CC1 ZINC000257339123 570150165 /nfs/dbraw/zinc/15/01/65/570150165.db2.gz ZAHFECNURGDODY-HSZRJFAPSA-N 1 2 473.617 4.431 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3cccc(C)c3)c(OC)c2)N2NC=NC2=[NH+]1 ZINC000409182909 570160088 /nfs/dbraw/zinc/16/00/88/570160088.db2.gz PYDHFNMQYBIUBW-XMMPIXPASA-N 1 2 462.550 4.459 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3cccc(C)c3)c(OC)c2)N2NC=[NH+]C2=N1 ZINC000409182909 570160090 /nfs/dbraw/zinc/16/00/90/570160090.db2.gz PYDHFNMQYBIUBW-XMMPIXPASA-N 1 2 462.550 4.459 40 0 JIABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc2c(c1)OCO2 ZINC000261361596 570167292 /nfs/dbraw/zinc/16/72/92/570167292.db2.gz ADMUVEMNVCMUKM-DEOSSOPVSA-O 1 2 479.582 4.451 40 0 JIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1c[nH]nc1-c1ccccc1 ZINC000261364438 570168583 /nfs/dbraw/zinc/16/85/83/570168583.db2.gz LLIIJQREFFSHLM-DEOSSOPVSA-O 1 2 473.582 4.332 40 0 JIABLO C[C@H](CO)Nc1nc(NCc2ccc(Br)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329001407 570181067 /nfs/dbraw/zinc/18/10/67/570181067.db2.gz KEDMZWSWDOAKIB-CYBMUJFWSA-N 1 2 497.315 4.053 40 0 JIABLO C[NH+](C)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 ZINC000409239969 570181531 /nfs/dbraw/zinc/18/15/31/570181531.db2.gz OYHRKVZYAVYMOC-KGENOOAVSA-N 1 2 464.522 4.357 40 0 JIABLO CNc1nc(NCc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329068029 570183699 /nfs/dbraw/zinc/18/36/99/570183699.db2.gz YMTAQXKTCOXNBY-UHFFFAOYSA-N 1 2 453.262 4.302 40 0 JIABLO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2C)c1 ZINC000408545625 570192980 /nfs/dbraw/zinc/19/29/80/570192980.db2.gz LTJYCHBMOSSTSU-UHFFFAOYSA-N 1 2 477.630 4.371 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000001224758 194076226 /nfs/dbraw/zinc/07/62/26/194076226.db2.gz PCEXAIGTHGXQNR-HXOBKFHXSA-N 1 2 450.587 4.240 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000001224758 194076228 /nfs/dbraw/zinc/07/62/28/194076228.db2.gz PCEXAIGTHGXQNR-HXOBKFHXSA-N 1 2 450.587 4.240 40 0 JIABLO CC(=O)Nc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2Cl)cc1 ZINC000001346517 194099210 /nfs/dbraw/zinc/09/92/10/194099210.db2.gz MYMKECFTLUHBMS-UHFFFAOYSA-N 1 2 452.927 4.158 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374347 194108592 /nfs/dbraw/zinc/10/85/92/194108592.db2.gz MDZMNPOWNCINSF-HSZRJFAPSA-N 1 2 460.582 4.432 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374347 194108593 /nfs/dbraw/zinc/10/85/93/194108593.db2.gz MDZMNPOWNCINSF-HSZRJFAPSA-N 1 2 460.582 4.432 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375057 194109603 /nfs/dbraw/zinc/10/96/03/194109603.db2.gz YAWXWTBZUPBAEB-UPVQGACJSA-N 1 2 464.614 4.379 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375057 194109605 /nfs/dbraw/zinc/10/96/05/194109605.db2.gz YAWXWTBZUPBAEB-UPVQGACJSA-N 1 2 464.614 4.379 40 0 JIABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1C ZINC000001378358 194112443 /nfs/dbraw/zinc/11/24/43/194112443.db2.gz UIFJJILIBWPEMT-UHFFFAOYSA-N 1 2 468.985 4.165 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCC1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594664 195352078 /nfs/dbraw/zinc/35/20/78/195352078.db2.gz PFCZEBFHJIQELJ-XMMPIXPASA-N 1 2 458.566 4.250 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCC1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594664 195352080 /nfs/dbraw/zinc/35/20/80/195352080.db2.gz PFCZEBFHJIQELJ-XMMPIXPASA-N 1 2 458.566 4.250 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057642003 195355999 /nfs/dbraw/zinc/35/59/99/195355999.db2.gz PHDDVFPZHUJMIQ-VXKWHMMOSA-N 1 2 466.630 4.409 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057642003 195356001 /nfs/dbraw/zinc/35/60/01/195356001.db2.gz PHDDVFPZHUJMIQ-VXKWHMMOSA-N 1 2 466.630 4.409 40 0 JIABLO CC(=O)Nc1ccc2nc(SCC(=O)N3C[C@H](C)[N@@H+](Cc4ccco4)C[C@@H]3C)sc2c1 ZINC000057731833 195359285 /nfs/dbraw/zinc/35/92/85/195359285.db2.gz YISIOFHRWVKGIA-GJZGRUSLSA-N 1 2 458.609 4.061 40 0 JIABLO CC(=O)Nc1ccc2nc(SCC(=O)N3C[C@H](C)[N@H+](Cc4ccco4)C[C@@H]3C)sc2c1 ZINC000057731833 195359288 /nfs/dbraw/zinc/35/92/88/195359288.db2.gz YISIOFHRWVKGIA-GJZGRUSLSA-N 1 2 458.609 4.061 40 0 JIABLO Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(C[C@@H](c1ccccc1)[NH+]1CCOCC1)C(=O)O3 ZINC000057762206 195359524 /nfs/dbraw/zinc/35/95/24/195359524.db2.gz MEFLZTAAOIWOQX-DEOSSOPVSA-N 1 2 469.545 4.117 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2ccccc2Cl)cc1 ZINC000020482433 525505257 /nfs/dbraw/zinc/50/52/57/525505257.db2.gz VKHSHRKGIMBMHA-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2C)cc1 ZINC000013682434 525596786 /nfs/dbraw/zinc/59/67/86/525596786.db2.gz VJOGKLDXPCEQTL-UHFFFAOYSA-N 1 2 463.603 4.062 40 0 JIABLO O=C(CC12CC3CC(CC(C3)C1)C2)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000026781177 526335983 /nfs/dbraw/zinc/33/59/83/526335983.db2.gz AWXSFDIAYWWNOR-UHFFFAOYSA-N 1 2 485.628 4.187 40 0 JIABLO O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1cc[nH+]c1 ZINC000022428405 526703901 /nfs/dbraw/zinc/70/39/01/526703901.db2.gz HMOVFAQGGUFXNO-UHFFFAOYSA-N 1 2 480.977 4.037 40 0 JIABLO COc1cc(C(=O)N(CCC[NH+]2CCOCC2)c2nc(-c3ccccc3)cs2)cc(OC)c1OC ZINC000000882191 553818985 /nfs/dbraw/zinc/81/89/85/553818985.db2.gz OBGROOAKTQYSKK-UHFFFAOYSA-N 1 2 497.617 4.205 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000000908620 553840612 /nfs/dbraw/zinc/84/06/12/553840612.db2.gz WPAHGFIPDJSEDH-OSPHWJPCSA-N 1 2 460.557 4.086 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000000908620 553840615 /nfs/dbraw/zinc/84/06/15/553840615.db2.gz WPAHGFIPDJSEDH-OSPHWJPCSA-N 1 2 460.557 4.086 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@@H](C)C3)cc12 ZINC000000910087 553841197 /nfs/dbraw/zinc/84/11/97/553841197.db2.gz GNAFNXBJOILDMW-GYCJOSAFSA-N 1 2 460.557 4.140 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@@H](C)C3)cc12 ZINC000000910087 553841201 /nfs/dbraw/zinc/84/12/01/553841201.db2.gz GNAFNXBJOILDMW-GYCJOSAFSA-N 1 2 460.557 4.140 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C(C)(C)CC)cc2c1 ZINC000000927941 553865230 /nfs/dbraw/zinc/86/52/30/553865230.db2.gz QOGLDAHYGOODGQ-UHFFFAOYSA-N 1 2 474.609 4.303 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C(C)(C)CC)cc2c1 ZINC000000927941 553865232 /nfs/dbraw/zinc/86/52/32/553865232.db2.gz QOGLDAHYGOODGQ-UHFFFAOYSA-N 1 2 474.609 4.303 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494650 555405340 /nfs/dbraw/zinc/40/53/40/555405340.db2.gz VDYOLKRBAYODPC-ZCYQVOJMSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494650 555405343 /nfs/dbraw/zinc/40/53/43/555405343.db2.gz VDYOLKRBAYODPC-ZCYQVOJMSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495488 555407696 /nfs/dbraw/zinc/40/76/96/555407696.db2.gz JYRPQUGRSSHXSG-VXKWHMMOSA-N 1 2 466.630 4.409 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495488 555407699 /nfs/dbraw/zinc/40/76/99/555407699.db2.gz JYRPQUGRSSHXSG-VXKWHMMOSA-N 1 2 466.630 4.409 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499531 555432636 /nfs/dbraw/zinc/43/26/36/555432636.db2.gz REOGVPMJBUQCBM-RUZDIDTESA-N 1 2 474.609 4.321 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499531 555432638 /nfs/dbraw/zinc/43/26/38/555432638.db2.gz REOGVPMJBUQCBM-RUZDIDTESA-N 1 2 474.609 4.321 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500876 555444964 /nfs/dbraw/zinc/44/49/64/555444964.db2.gz OJCNIAUTOGYCLR-LADGPHEKSA-N 1 2 464.614 4.461 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500876 555444965 /nfs/dbraw/zinc/44/49/65/555444965.db2.gz OJCNIAUTOGYCLR-LADGPHEKSA-N 1 2 464.614 4.461 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013501010 555446289 /nfs/dbraw/zinc/44/62/89/555446289.db2.gz ZSJKJSCMOCUSGO-JOCHJYFZSA-N 1 2 452.603 4.054 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013501010 555446290 /nfs/dbraw/zinc/44/62/90/555446290.db2.gz ZSJKJSCMOCUSGO-JOCHJYFZSA-N 1 2 452.603 4.054 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501040 555446907 /nfs/dbraw/zinc/44/69/07/555446907.db2.gz LOHTWROGCBAAJD-HSZRJFAPSA-N 1 2 466.630 4.362 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501040 555446911 /nfs/dbraw/zinc/44/69/11/555446911.db2.gz LOHTWROGCBAAJD-HSZRJFAPSA-N 1 2 466.630 4.362 40 0 JIABLO CCOc1ccc2c(c1)c(=O)c(C(=O)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)cn2C ZINC000022237313 555894882 /nfs/dbraw/zinc/89/48/82/555894882.db2.gz NVHMJCFHQJAWSR-UHFFFAOYSA-N 1 2 481.596 4.485 40 0 JIABLO O=C(Nc1ccc(Cl)cc1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000015707349 555952868 /nfs/dbraw/zinc/95/28/68/555952868.db2.gz XHLKDEMYGDBILE-KRWDZBQOSA-N 1 2 464.869 4.173 40 0 biogenic,in-vitro JIABLO O=C(Nc1ccc(Cl)cc1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000015707349 555952872 /nfs/dbraw/zinc/95/28/72/555952872.db2.gz XHLKDEMYGDBILE-KRWDZBQOSA-N 1 2 464.869 4.173 40 0 biogenic,in-vitro JIABLO CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccccc2-n2cc[nH+]c2)cc1 ZINC000030864329 556382895 /nfs/dbraw/zinc/38/28/95/556382895.db2.gz DQZLATTVNQGXPW-UHFFFAOYSA-N 1 2 495.004 4.422 40 0 JIABLO CC1=C[C@@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000030881697 556386795 /nfs/dbraw/zinc/38/67/95/556386795.db2.gz WYKALLVNGSXHLU-GSDHBNRESA-N 1 2 474.649 4.405 40 0 biogenic,in-vitro JIABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1Cl ZINC000019823342 556393326 /nfs/dbraw/zinc/39/33/26/556393326.db2.gz BYQFGWNMHJUZEX-IBGZPJMESA-N 1 2 499.080 4.260 40 0 JIABLO COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCCCCC3)c(=O)[nH]c2c1 ZINC000008681738 562951319 /nfs/dbraw/zinc/95/13/19/562951319.db2.gz FMCCCDVAOWQXOU-QHCPKHFHSA-N 1 2 462.529 4.088 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000033937332 569638786 /nfs/dbraw/zinc/63/87/86/569638786.db2.gz SKFDJKVKGODSKN-RCZVLFRGSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000033937332 569638787 /nfs/dbraw/zinc/63/87/87/569638787.db2.gz SKFDJKVKGODSKN-RCZVLFRGSA-N 1 2 490.608 4.151 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039768020 569811773 /nfs/dbraw/zinc/81/17/73/569811773.db2.gz PVLDJNMXZCJNGA-UHFFFAOYSA-N 1 2 491.038 4.448 40 0 JIABLO Cc1cccc(C)c1N(Cc1ccc(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1)S(C)(=O)=O ZINC000223338523 569907943 /nfs/dbraw/zinc/90/79/43/569907943.db2.gz FEDKHXVVGRTPLU-UHFFFAOYSA-N 1 2 488.613 4.385 40 0 JIABLO COc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000224959333 569965395 /nfs/dbraw/zinc/96/53/95/569965395.db2.gz OMYFYLNMPKQIEL-UHFFFAOYSA-N 1 2 471.623 4.358 40 0 JIABLO O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408594923 569965829 /nfs/dbraw/zinc/96/58/29/569965829.db2.gz PXLGQSONGDIELY-JXMROGBWSA-N 1 2 495.689 4.088 40 0 JIABLO CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408612253 569973079 /nfs/dbraw/zinc/97/30/79/569973079.db2.gz UQAJFYASZQDDRY-MDWZMJQESA-N 1 2 489.641 4.124 40 0 JIABLO COc1cc(C[NH+]2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc(OC)c1OC ZINC000225224819 569983753 /nfs/dbraw/zinc/98/37/53/569983753.db2.gz BYKOLAYUSMZHAF-UHFFFAOYSA-N 1 2 454.354 4.369 40 0 JIABLO COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)[N@@H+](C[C@@H]2CCCO2)[C@@H]1c1ccc(C)cc1 ZINC000226731855 570038213 /nfs/dbraw/zinc/03/82/13/570038213.db2.gz XNKGFLZXLXPLSX-TVYALGDOSA-N 1 2 479.573 4.355 40 0 JIABLO COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)[N@H+](C[C@@H]2CCCO2)[C@@H]1c1ccc(C)cc1 ZINC000226731855 570038215 /nfs/dbraw/zinc/03/82/15/570038215.db2.gz XNKGFLZXLXPLSX-TVYALGDOSA-N 1 2 479.573 4.355 40 0 JIABLO O=C(c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000408978655 570090400 /nfs/dbraw/zinc/09/04/00/570090400.db2.gz NJKFGNAVHUFCLI-UHFFFAOYSA-N 1 2 473.540 4.111 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500293 570101384 /nfs/dbraw/zinc/10/13/84/570101384.db2.gz AHFUGTPDJLAUKX-GGAORHGYSA-N 1 2 466.586 4.183 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500293 570101385 /nfs/dbraw/zinc/10/13/85/570101385.db2.gz AHFUGTPDJLAUKX-GGAORHGYSA-N 1 2 466.586 4.183 40 0 JIABLO O=C(C[N@@H+]1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 ZINC000257261684 570126882 /nfs/dbraw/zinc/12/68/82/570126882.db2.gz LIKHIXWFENYAAB-QPPBQGQZSA-N 1 2 455.555 4.214 40 0 JIABLO O=C(C[N@H+]1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 ZINC000257261684 570126883 /nfs/dbraw/zinc/12/68/83/570126883.db2.gz LIKHIXWFENYAAB-QPPBQGQZSA-N 1 2 455.555 4.214 40 0 JIABLO CC(C)C[C@]1(O)CC[N@H+](CC(=O)Nc2ccc(Br)cc2)C[C@@H]1Oc1ccc(F)cc1 ZINC000257266162 570128437 /nfs/dbraw/zinc/12/84/37/570128437.db2.gz MBVKGFUFJWDJID-JTHBVZDNSA-N 1 2 479.390 4.457 40 0 JIABLO CC(C)C[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc(Br)cc2)C[C@@H]1Oc1ccc(F)cc1 ZINC000257266162 570128439 /nfs/dbraw/zinc/12/84/39/570128439.db2.gz MBVKGFUFJWDJID-JTHBVZDNSA-N 1 2 479.390 4.457 40 0 JIABLO CC(=O)c1ccc(NC(=O)C[N@@H+]2CC[C@@H]3O[C@@H]4c5cccc(O)c5OC(C)(C)[C@H]4C[C@@H]3C2)cc1 ZINC000257273921 570130760 /nfs/dbraw/zinc/13/07/60/570130760.db2.gz NIUGLRAMWGAYPU-PEHPGLIYSA-N 1 2 464.562 4.173 40 0 JIABLO CC(=O)c1ccc(NC(=O)C[N@H+]2CC[C@@H]3O[C@@H]4c5cccc(O)c5OC(C)(C)[C@H]4C[C@@H]3C2)cc1 ZINC000257273921 570130761 /nfs/dbraw/zinc/13/07/61/570130761.db2.gz NIUGLRAMWGAYPU-PEHPGLIYSA-N 1 2 464.562 4.173 40 0 JIABLO Cc1ccc(F)c(NC(=O)C[NH+]2CCC3(CC2)CCC(C)(C)N(S(=O)(=O)CC(C)C)C3)c1 ZINC000257305867 570140168 /nfs/dbraw/zinc/14/01/68/570140168.db2.gz SRWZJAHOSWMKIW-UHFFFAOYSA-N 1 2 467.651 4.015 40 0 JIABLO COc1ccc2c(C[N@@H+]3CCO[C@H](c4c5cccnc5sc4C(=O)N(C)C)C3)cn(C)c2c1 ZINC000257310170 570141464 /nfs/dbraw/zinc/14/14/64/570141464.db2.gz UDYVABNRXONGQE-NRFANRHFSA-N 1 2 464.591 4.072 40 0 JIABLO COc1ccc2c(C[N@H+]3CCO[C@H](c4c5cccnc5sc4C(=O)N(C)C)C3)cn(C)c2c1 ZINC000257310170 570141465 /nfs/dbraw/zinc/14/14/65/570141465.db2.gz UDYVABNRXONGQE-NRFANRHFSA-N 1 2 464.591 4.072 40 0 JIABLO COc1ccc(Oc2cccc([C@H]3CN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)CCO3)n2)cc1 ZINC000257320261 570144554 /nfs/dbraw/zinc/14/45/54/570144554.db2.gz VVZDHCYUIBTXSE-RUZDIDTESA-N 1 2 470.529 4.341 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Cl)ccc1N(C(C)=O)[C@@H]2c1cccc(Br)c1 ZINC000261362038 570167377 /nfs/dbraw/zinc/16/73/77/570167377.db2.gz BVIXCPGNMBAZNO-SFHVURJKSA-O 1 2 478.779 4.188 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(O)ccc1Br ZINC000261363533 570167999 /nfs/dbraw/zinc/16/79/99/570167999.db2.gz HKBZZHQXBQRWGS-GOSISDBHSA-O 1 2 460.377 4.469 40 0 JIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cc(Cl)cc(OC)c1OC ZINC000261363989 570168354 /nfs/dbraw/zinc/16/83/54/570168354.db2.gz IXZMCNIXIQGKCZ-QFIPXVFZSA-O 1 2 487.989 4.223 40 0 JIABLO CCC(=O)Oc1ccc(Cl)cc1[C@@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261364064 570168420 /nfs/dbraw/zinc/16/84/20/570168420.db2.gz JAXUHIKZEPFYQR-JOCHJYFZSA-O 1 2 485.973 4.131 40 0 JIABLO COc1ccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccc(C)cc4)n[n+]32)cc1O ZINC000261366070 570169343 /nfs/dbraw/zinc/16/93/43/570169343.db2.gz XFIXXZDMEKIMEB-QHCPKHFHSA-O 1 2 459.551 4.424 40 0 JIABLO O=C(C[NH+]1CCCC1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1 ZINC000001238200 194078417 /nfs/dbraw/zinc/07/84/17/194078417.db2.gz KYPNRQRUJSJAIR-UHFFFAOYSA-N 1 2 450.539 4.186 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374354 194108799 /nfs/dbraw/zinc/10/87/99/194108799.db2.gz WZLOKHSVMSGUFK-DEOSSOPVSA-N 1 2 490.608 4.440 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374354 194108802 /nfs/dbraw/zinc/10/88/02/194108802.db2.gz WZLOKHSVMSGUFK-DEOSSOPVSA-N 1 2 490.608 4.440 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccccc1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057584851 195350976 /nfs/dbraw/zinc/35/09/76/195350976.db2.gz TXIIRRBCPNJBPK-SANMLTNESA-N 1 2 464.573 4.483 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccccc1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057584851 195350979 /nfs/dbraw/zinc/35/09/79/195350979.db2.gz TXIIRRBCPNJBPK-SANMLTNESA-N 1 2 464.573 4.483 40 0 JIABLO COc1cccc(C[NH+]2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2)c1OC ZINC000057761781 195359562 /nfs/dbraw/zinc/35/95/62/195359562.db2.gz MZRFWIALATUKSV-UHFFFAOYSA-N 1 2 462.472 4.090 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013498630 525477312 /nfs/dbraw/zinc/47/73/12/525477312.db2.gz QWOQBMSGBFZEMH-VWNXMTODSA-N 1 2 480.613 4.017 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013498630 525477327 /nfs/dbraw/zinc/47/73/27/525477327.db2.gz QWOQBMSGBFZEMH-VWNXMTODSA-N 1 2 480.613 4.017 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2cccc(Cl)c2)cc1 ZINC000020486183 525506085 /nfs/dbraw/zinc/50/60/85/525506085.db2.gz JKKQDVIBJBSNEI-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)c2C)cc1 ZINC000044901566 525612264 /nfs/dbraw/zinc/61/22/64/525612264.db2.gz HAMXRIMCJUZVLK-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000022428408 526702987 /nfs/dbraw/zinc/70/29/87/526702987.db2.gz VSJGPPZCHIXNAC-UHFFFAOYSA-N 1 2 480.977 4.037 40 0 JIABLO Cc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c(C)c1 ZINC000000885008 553823696 /nfs/dbraw/zinc/82/36/96/553823696.db2.gz AKRWOCRUAOPSDL-UHFFFAOYSA-N 1 2 478.662 4.293 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 ZINC000000925921 553862182 /nfs/dbraw/zinc/86/21/82/553862182.db2.gz YRAKQVCGOLZSOR-UHFFFAOYSA-N 1 2 456.594 4.437 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 ZINC000000925921 553862184 /nfs/dbraw/zinc/86/21/84/553862184.db2.gz YRAKQVCGOLZSOR-UHFFFAOYSA-N 1 2 456.594 4.437 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)cc2c1 ZINC000013494297 555403697 /nfs/dbraw/zinc/40/36/97/555403697.db2.gz OMCOUZOMEYQILP-UHFFFAOYSA-N 1 2 472.593 4.101 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)cc2c1 ZINC000013494297 555403702 /nfs/dbraw/zinc/40/37/02/555403702.db2.gz OMCOUZOMEYQILP-UHFFFAOYSA-N 1 2 472.593 4.101 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494678 555405865 /nfs/dbraw/zinc/40/58/65/555405865.db2.gz KKDKNCYWJLNQPH-ZEQRLZLVSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494678 555405869 /nfs/dbraw/zinc/40/58/69/555405869.db2.gz KKDKNCYWJLNQPH-ZEQRLZLVSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494676 555406084 /nfs/dbraw/zinc/40/60/84/555406084.db2.gz KKDKNCYWJLNQPH-BJKOFHAPSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494676 555406086 /nfs/dbraw/zinc/40/60/86/555406086.db2.gz KKDKNCYWJLNQPH-BJKOFHAPSA-N 1 2 472.593 4.156 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013498472 555421264 /nfs/dbraw/zinc/42/12/64/555421264.db2.gz XXCJCELGZPZZEU-DHLKQENFSA-N 1 2 490.608 4.097 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000013498472 555421266 /nfs/dbraw/zinc/42/12/66/555421266.db2.gz XXCJCELGZPZZEU-DHLKQENFSA-N 1 2 490.608 4.097 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498973 555426905 /nfs/dbraw/zinc/42/69/05/555426905.db2.gz VNXPJIGQALUAIC-VWLOTQADSA-N 1 2 474.609 4.177 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498973 555426907 /nfs/dbraw/zinc/42/69/07/555426907.db2.gz VNXPJIGQALUAIC-VWLOTQADSA-N 1 2 474.609 4.177 40 0 JIABLO Cc1cccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 ZINC000013500384 555439843 /nfs/dbraw/zinc/43/98/43/555439843.db2.gz YITIWUPQXKKOQV-AZGAKELHSA-N 1 2 486.620 4.250 40 0 JIABLO Cc1cccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 ZINC000013500384 555439845 /nfs/dbraw/zinc/43/98/45/555439845.db2.gz YITIWUPQXKKOQV-AZGAKELHSA-N 1 2 486.620 4.250 40 0 JIABLO CCOC(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000020241817 555737556 /nfs/dbraw/zinc/73/75/56/555737556.db2.gz NWRGKGOGHSNYTF-UHFFFAOYSA-N 1 2 457.574 4.433 40 0 JIABLO O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCCCC3)[nH+]2)C1 ZINC000015320527 555897907 /nfs/dbraw/zinc/89/79/07/555897907.db2.gz ZPYBVPBEQFEVHK-MSOLQXFVSA-N 1 2 478.000 4.044 40 0 JIABLO O=C(c1ccc(CCc2ccccc2)cc1)[C@@H]([C@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000019370821 556346609 /nfs/dbraw/zinc/34/66/09/556346609.db2.gz AMJDKHNECSTASD-XZWHSSHBSA-N 1 2 484.640 4.429 40 0 JIABLO O=C(c1ccc(CCc2ccccc2)cc1)[C@H]([C@@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000019370825 556346623 /nfs/dbraw/zinc/34/66/23/556346623.db2.gz AMJDKHNECSTASD-IHLOFXLRSA-N 1 2 484.640 4.429 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)[N@@H+]3CCc4ccccc4C3)cc2c1 ZINC000019522943 556350812 /nfs/dbraw/zinc/35/08/12/556350812.db2.gz RFFINDDMUYKYQH-DEOSSOPVSA-N 1 2 456.594 4.370 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)[N@H+]3CCc4ccccc4C3)cc2c1 ZINC000019522943 556350814 /nfs/dbraw/zinc/35/08/14/556350814.db2.gz RFFINDDMUYKYQH-DEOSSOPVSA-N 1 2 456.594 4.370 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCCC1)c1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000019526629 556351395 /nfs/dbraw/zinc/35/13/95/556351395.db2.gz DZEZURJHRNOTLF-RUZDIDTESA-N 1 2 486.576 4.360 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCCC1)c1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000019526629 556351400 /nfs/dbraw/zinc/35/14/00/556351400.db2.gz DZEZURJHRNOTLF-RUZDIDTESA-N 1 2 486.576 4.360 40 0 JIABLO O=C(C[C@H]1C(=O)N(CCCn2cc[nH+]c2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 ZINC000019819487 556387977 /nfs/dbraw/zinc/38/79/77/556387977.db2.gz ZBQLZZUMJKVFLJ-FQEVSTJZSA-N 1 2 482.466 4.258 40 0 JIABLO O=C(CCc1ccccc1)N1CCC(O)(c2csc(C[N@@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225475019 560043045 /nfs/dbraw/zinc/04/30/45/560043045.db2.gz QTJAERCURUJLRM-UHFFFAOYSA-N 1 2 461.631 4.144 40 0 biogenic,in-vitro JIABLO O=C(CCc1ccccc1)N1CCC(O)(c2csc(C[N@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225475019 560043047 /nfs/dbraw/zinc/04/30/47/560043047.db2.gz QTJAERCURUJLRM-UHFFFAOYSA-N 1 2 461.631 4.144 40 0 biogenic,in-vitro JIABLO CC1(C)[C@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)C[C@@H]1NC(=O)c1ccnc(Cl)c1 ZINC000067890358 560050158 /nfs/dbraw/zinc/05/01/58/560050158.db2.gz SRYXVXJJDSIEGC-YKSBVNFPSA-N 1 2 494.039 4.432 40 0 biogenic,in-vitro JIABLO COc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000033937227 569638594 /nfs/dbraw/zinc/63/85/94/569638594.db2.gz VECCMFGJZQYFIU-UKILVPOCSA-N 1 2 494.640 4.407 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000033937227 569638595 /nfs/dbraw/zinc/63/85/95/569638595.db2.gz VECCMFGJZQYFIU-UKILVPOCSA-N 1 2 494.640 4.407 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000103527573 569835889 /nfs/dbraw/zinc/83/58/89/569835889.db2.gz NAPWZHSPJUSRDX-QLDGJZPUSA-N 1 2 476.747 4.078 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000103527573 569835890 /nfs/dbraw/zinc/83/58/90/569835890.db2.gz NAPWZHSPJUSRDX-QLDGJZPUSA-N 1 2 476.747 4.078 40 0 JIABLO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)CC1 ZINC000216281308 569878143 /nfs/dbraw/zinc/87/81/43/569878143.db2.gz SLJUGWGROOBFBR-UHFFFAOYSA-N 1 2 470.620 4.428 40 0 JIABLO Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1C ZINC000223197781 569903132 /nfs/dbraw/zinc/90/31/32/569903132.db2.gz KZLBHGKZTACNEJ-IZZNHLLZSA-N 1 2 475.662 4.184 40 0 JIABLO O=C(NCCCn1cc[nH+]c1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000408629375 569981510 /nfs/dbraw/zinc/98/15/10/569981510.db2.gz AAMSBVGBYFSBOW-UHFFFAOYSA-N 1 2 474.586 4.099 40 0 JIABLO CCn1c2ccc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2sc1=O ZINC000225690896 570014955 /nfs/dbraw/zinc/01/49/55/570014955.db2.gz DNYDAGDQPDIHOY-UHFFFAOYSA-N 1 2 493.654 4.179 40 0 JIABLO COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000408703677 570023479 /nfs/dbraw/zinc/02/34/79/570023479.db2.gz GEQOPVBSPOHDLX-AREMUKBSSA-N 1 2 497.555 4.455 40 0 JIABLO COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@@H]2c2cccc(OCc3ccccc3)c2)cc1 ZINC000408704989 570024364 /nfs/dbraw/zinc/02/43/64/570024364.db2.gz WRRDVZPBJIKJQR-RUZDIDTESA-N 1 2 467.529 4.446 40 0 JIABLO CC(C)(C)c1ccc(C[N@H+](C[C@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245228656 570055884 /nfs/dbraw/zinc/05/58/84/570055884.db2.gz BCMYMRLPZJCJOQ-VXKWHMMOSA-N 1 2 466.043 4.067 40 0 JIABLO CC(C)(C)c1ccc(C[N@@H+](C[C@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245228656 570055885 /nfs/dbraw/zinc/05/58/85/570055885.db2.gz BCMYMRLPZJCJOQ-VXKWHMMOSA-N 1 2 466.043 4.067 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500452 570101986 /nfs/dbraw/zinc/10/19/86/570101986.db2.gz OTPUNYOKLNZLCX-IFMALSPDSA-N 1 2 468.602 4.213 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500452 570101987 /nfs/dbraw/zinc/10/19/87/570101987.db2.gz OTPUNYOKLNZLCX-IFMALSPDSA-N 1 2 468.602 4.213 40 0 JIABLO Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccccc3C[NH+]3CCOCC3)C2)n1 ZINC000257210848 570111261 /nfs/dbraw/zinc/11/12/61/570111261.db2.gz BWJWSXGVLIWAKU-QHCPKHFHSA-N 1 2 472.589 4.429 40 0 JIABLO CCc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)CCCNc2ncnc3ccccc32)n1 ZINC000257215075 570112632 /nfs/dbraw/zinc/11/26/32/570112632.db2.gz COOMKXSKFORZDC-QFIPXVFZSA-N 1 2 455.566 4.329 40 0 JIABLO Cc1cc(Nc2cccc(C(=O)N3CCC4(CO[C@@H](Cc5ccccn5)C4)CC3)c2)nc(C)[nH+]1 ZINC000257252779 570124012 /nfs/dbraw/zinc/12/40/12/570124012.db2.gz JWCYXNYECKHLJX-DEOSSOPVSA-N 1 2 457.578 4.486 40 0 JIABLO COc1ccccc1Cc1ccc(C(=O)N2CCC(c3cccc(-c4c[nH+]cn4C)n3)CC2)cn1 ZINC000257286395 570134659 /nfs/dbraw/zinc/13/46/59/570134659.db2.gz PLLIUNJBIZZSBK-UHFFFAOYSA-N 1 2 467.573 4.496 40 0 JIABLO CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)C[C@@H]3C[C@@H]21 ZINC000257295475 570137079 /nfs/dbraw/zinc/13/70/79/570137079.db2.gz QYKYXEYDGKETBY-OAFYVUHTSA-N 1 2 473.573 4.417 40 0 JIABLO CC(=O)n1cc(C[N@@H+]2CCO[C@@H](c3c4cccnc4sc3C(=O)N(C)C)C2)c2ccccc21 ZINC000257306651 570140284 /nfs/dbraw/zinc/14/02/84/570140284.db2.gz SVFNHXNUJSKAJF-OAQYLSRUSA-N 1 2 462.575 4.186 40 0 JIABLO CC(=O)n1cc(C[N@H+]2CCO[C@@H](c3c4cccnc4sc3C(=O)N(C)C)C2)c2ccccc21 ZINC000257306651 570140285 /nfs/dbraw/zinc/14/02/85/570140285.db2.gz SVFNHXNUJSKAJF-OAQYLSRUSA-N 1 2 462.575 4.186 40 0 JIABLO C[C@]12C[C@@H](c3ccc(F)cc3)N(C(=O)c3cccc(Cn4cc[nH+]c4)c3)[C@H]1CCCCC(=O)N2 ZINC000257312320 570142208 /nfs/dbraw/zinc/14/22/08/570142208.db2.gz UNJQQTSQMZKNOS-DPZBCOQUSA-N 1 2 460.553 4.475 40 0 JIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000261363334 570167944 /nfs/dbraw/zinc/16/79/44/570167944.db2.gz GWJAITCEIXFMER-HSZRJFAPSA-O 1 2 494.000 4.310 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)cc1OC ZINC000261363144 570167957 /nfs/dbraw/zinc/16/79/57/570167957.db2.gz GETNEKBYJAXZQL-XMMPIXPASA-O 1 2 481.598 4.350 40 0 JIABLO COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@H]2c2ccccc2OCc2ccccc2)cc1 ZINC000408555769 570197075 /nfs/dbraw/zinc/19/70/75/570197075.db2.gz IHQZOUYSPIWXTG-VWLOTQADSA-N 1 2 467.529 4.446 40 0 JIABLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1NC(C)=O ZINC000408557701 570198447 /nfs/dbraw/zinc/19/84/47/570198447.db2.gz HKSJFCBYTIDRRZ-UHFFFAOYSA-N 1 2 493.629 4.140 40 0 JIABLO COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@@H]2c2cccc(OC)c2OCc2ccccc2)cc1 ZINC000408558017 570198728 /nfs/dbraw/zinc/19/87/28/570198728.db2.gz RNVKXGYGVNDOCE-RUZDIDTESA-N 1 2 497.555 4.455 40 0 JIABLO Cc1cc(C)c2cc(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 ZINC000001371270 194105343 /nfs/dbraw/zinc/10/53/43/194105343.db2.gz ARJOCXFOASEZIH-UHFFFAOYSA-N 1 2 468.985 4.165 40 0 JIABLO Cc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 ZINC000001373305 194107157 /nfs/dbraw/zinc/10/71/57/194107157.db2.gz DVCFCJWUYAOZAP-UHFFFAOYSA-N 1 2 478.600 4.311 40 0 JIABLO Cc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 ZINC000001373305 194107159 /nfs/dbraw/zinc/10/71/59/194107159.db2.gz DVCFCJWUYAOZAP-UHFFFAOYSA-N 1 2 478.600 4.311 40 0 JIABLO Cc1cc(C)c2cc(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c2c1 ZINC000001373283 194107193 /nfs/dbraw/zinc/10/71/93/194107193.db2.gz VZOWKLTWAITFPS-UHFFFAOYSA-N 1 2 456.594 4.319 40 0 JIABLO Cc1cc(C)c2cc(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c2c1 ZINC000001373283 194107194 /nfs/dbraw/zinc/10/71/94/194107194.db2.gz VZOWKLTWAITFPS-UHFFFAOYSA-N 1 2 456.594 4.319 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057640711 195354596 /nfs/dbraw/zinc/35/45/96/195354596.db2.gz GQCGWNFVIOHZSH-GMAHTHKFSA-N 1 2 450.587 4.070 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057640711 195354599 /nfs/dbraw/zinc/35/45/99/195354599.db2.gz GQCGWNFVIOHZSH-GMAHTHKFSA-N 1 2 450.587 4.070 40 0 JIABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000057641846 195356085 /nfs/dbraw/zinc/35/60/85/195356085.db2.gz KSTFUFMYHXFZEB-RUZDIDTESA-N 1 2 474.609 4.240 40 0 JIABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000057641846 195356086 /nfs/dbraw/zinc/35/60/86/195356086.db2.gz KSTFUFMYHXFZEB-RUZDIDTESA-N 1 2 474.609 4.240 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057642169 195356345 /nfs/dbraw/zinc/35/63/45/195356345.db2.gz GXSBYQZJDOCGJE-RBBKRZOGSA-N 1 2 466.630 4.409 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057642169 195356348 /nfs/dbraw/zinc/35/63/48/195356348.db2.gz GXSBYQZJDOCGJE-RBBKRZOGSA-N 1 2 466.630 4.409 40 0 JIABLO Cc1ccc(C)c(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccccc2)c1 ZINC000020492581 524118227 /nfs/dbraw/zinc/11/82/27/524118227.db2.gz MSKSOXNDZUFQMO-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2ccc(C)c(C)c2)cc1 ZINC000022430568 525505545 /nfs/dbraw/zinc/50/55/45/525505545.db2.gz FOQPGZOHGZFHDG-UHFFFAOYSA-N 1 2 488.613 4.309 40 0 JIABLO C[C@@H](Nc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[nH+]c2ccccc21)c1ccccc1 ZINC000016576960 525727275 /nfs/dbraw/zinc/72/72/75/525727275.db2.gz AYROMSLRGXGKBR-LJQANCHMSA-N 1 2 491.592 4.453 40 0 JIABLO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 ZINC000000878500 553814440 /nfs/dbraw/zinc/81/44/40/553814440.db2.gz ICLXKSBMNANEPZ-UHFFFAOYSA-N 1 2 494.661 4.075 40 0 JIABLO CCc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 ZINC000000928193 553865992 /nfs/dbraw/zinc/86/59/92/553865992.db2.gz YUGLKQAZVUHKCP-UHFFFAOYSA-N 1 2 478.662 4.239 40 0 JIABLO Cc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1C ZINC000006321131 554530889 /nfs/dbraw/zinc/53/08/89/554530889.db2.gz YPGNGNXUFSKVET-DEOSSOPVSA-N 1 2 460.557 4.140 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006405785 554533539 /nfs/dbraw/zinc/53/35/39/554533539.db2.gz KMDCLORLUIMXAM-SSOJOUAXSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006405785 554533540 /nfs/dbraw/zinc/53/35/40/554533540.db2.gz KMDCLORLUIMXAM-SSOJOUAXSA-N 1 2 472.593 4.010 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498977 555426950 /nfs/dbraw/zinc/42/69/50/555426950.db2.gz GHECCRDYFDIRIS-VWLOTQADSA-N 1 2 492.599 4.316 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498977 555426952 /nfs/dbraw/zinc/42/69/52/555426952.db2.gz GHECCRDYFDIRIS-VWLOTQADSA-N 1 2 492.599 4.316 40 0 JIABLO Cc1cc(C)c2cc(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 ZINC000013499091 555428042 /nfs/dbraw/zinc/42/80/42/555428042.db2.gz MLINFAAKWWNNAF-OFVILXPXSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cc(C)c2cc(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 ZINC000013499091 555428043 /nfs/dbraw/zinc/42/80/43/555428043.db2.gz MLINFAAKWWNNAF-OFVILXPXSA-N 1 2 490.608 4.151 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499533 555432615 /nfs/dbraw/zinc/43/26/15/555432615.db2.gz UIJJMEJTFBEKAK-RUZDIDTESA-N 1 2 492.599 4.461 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499533 555432616 /nfs/dbraw/zinc/43/26/16/555432616.db2.gz UIJJMEJTFBEKAK-RUZDIDTESA-N 1 2 492.599 4.461 40 0 JIABLO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501053 555446896 /nfs/dbraw/zinc/44/68/96/555446896.db2.gz DLKUULCIMIVCRZ-VWLOTQADSA-N 1 2 488.636 4.100 40 0 JIABLO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501053 555446899 /nfs/dbraw/zinc/44/68/99/555446899.db2.gz DLKUULCIMIVCRZ-VWLOTQADSA-N 1 2 488.636 4.100 40 0 JIABLO COc1ccc(CCn2nnnc2[C@H](c2ccc(C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000013505599 555467374 /nfs/dbraw/zinc/46/73/74/555467374.db2.gz PLCFGCABNOFSDL-NDEPHWFRSA-N 1 2 498.631 4.153 40 0 JIABLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3-n3cc[nH+]c3)cc2C)cc1 ZINC000019932155 555549662 /nfs/dbraw/zinc/54/96/62/555549662.db2.gz YKKQYXGDMIHUSI-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO O=C(c1c[nH]c2ccccc12)[C@H](O)[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(c2ccccn2)CC1 ZINC000015017454 555858345 /nfs/dbraw/zinc/85/83/45/555858345.db2.gz CXLPPXKRRDPESG-AOYPEHQESA-N 1 2 460.965 4.323 40 0 JIABLO O=C1C[C@H](N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000022715939 555947492 /nfs/dbraw/zinc/94/74/92/555947492.db2.gz PIKUCMGWKHMRDN-DEOSSOPVSA-N 1 2 479.502 4.143 40 0 JIABLO CCOC(=O)c1c(NC(=O)CN2CCc3ccccc3C2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022748049 555951752 /nfs/dbraw/zinc/95/17/52/555951752.db2.gz SSZCNNWMFXJSKV-UHFFFAOYSA-N 1 2 489.641 4.480 40 0 JIABLO CCOC(=O)c1c(NC(=O)CN2CCc3ccccc3C2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022748049 555951757 /nfs/dbraw/zinc/95/17/57/555951757.db2.gz SSZCNNWMFXJSKV-UHFFFAOYSA-N 1 2 489.641 4.480 40 0 JIABLO O=C(c1cc2cc(Br)ccc2oc1=O)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000028051486 556314621 /nfs/dbraw/zinc/31/46/21/556314621.db2.gz QEIRUIFZHBDBJA-DAXSKMNVSA-N 1 2 453.336 4.027 40 0 JIABLO Cc1ccccc1CC[N@H+](Cc1nnnn1Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000019237130 556337710 /nfs/dbraw/zinc/33/77/10/556337710.db2.gz JTVKMWWYVFHYTJ-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO Cc1ccccc1CC[N@@H+](Cc1nnnn1Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000019237130 556337713 /nfs/dbraw/zinc/33/77/13/556337713.db2.gz JTVKMWWYVFHYTJ-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000033937335 569638973 /nfs/dbraw/zinc/63/89/73/569638973.db2.gz DOADQHMYMZNLAT-ILBGXUMGSA-N 1 2 494.640 4.407 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000033937335 569638974 /nfs/dbraw/zinc/63/89/74/569638974.db2.gz DOADQHMYMZNLAT-ILBGXUMGSA-N 1 2 494.640 4.407 40 0 JIABLO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)C1 ZINC000216298841 569878194 /nfs/dbraw/zinc/87/81/94/569878194.db2.gz NFZKXAQPRSXCIT-KRWDZBQOSA-N 1 2 470.620 4.428 40 0 JIABLO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)C1 ZINC000216298841 569878195 /nfs/dbraw/zinc/87/81/95/569878195.db2.gz NFZKXAQPRSXCIT-KRWDZBQOSA-N 1 2 470.620 4.428 40 0 JIABLO CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl)c1ccc2c(c1)CCCC2 ZINC000223112915 569899764 /nfs/dbraw/zinc/89/97/64/569899764.db2.gz LAEIZKVRGJHTKK-DEOSSOPVSA-N 1 2 490.069 4.036 40 0 JIABLO CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223157756 569901475 /nfs/dbraw/zinc/90/14/75/569901475.db2.gz SRCXCPNWYKUIDG-JWQCQUIFSA-N 1 2 478.618 4.045 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1CCC[NH+]1CCOCC1 ZINC000223175389 569902097 /nfs/dbraw/zinc/90/20/97/569902097.db2.gz NLXGNMANLDSNGV-DNQXCXABSA-N 1 2 482.053 4.221 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1CCC[NH+]1CCOCC1 ZINC000223193107 569902865 /nfs/dbraw/zinc/90/28/65/569902865.db2.gz XUSWODQHEFFBFS-DNQXCXABSA-N 1 2 453.656 4.083 40 0 JIABLO CC(C)(C)c1ccc(C[N@H+](C[C@@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245228655 570055831 /nfs/dbraw/zinc/05/58/31/570055831.db2.gz BCMYMRLPZJCJOQ-FCHUYYIVSA-N 1 2 466.043 4.067 40 0 JIABLO CC(C)(C)c1ccc(C[N@@H+](C[C@@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245228655 570055833 /nfs/dbraw/zinc/05/58/33/570055833.db2.gz BCMYMRLPZJCJOQ-FCHUYYIVSA-N 1 2 466.043 4.067 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500509 570102257 /nfs/dbraw/zinc/10/22/57/570102257.db2.gz SLARAIJMBJTURQ-CTNGQTDRSA-N 1 2 498.628 4.222 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500509 570102258 /nfs/dbraw/zinc/10/22/58/570102258.db2.gz SLARAIJMBJTURQ-CTNGQTDRSA-N 1 2 498.628 4.222 40 0 JIABLO CC1(C)CC2(CN1S(=O)(=O)Cc1ccccc1)CC[NH+](CC(=O)Nc1ccc(Cl)cc1)CC2 ZINC000257205079 570109282 /nfs/dbraw/zinc/10/92/82/570109282.db2.gz AXOBGNSVIQBNJA-UHFFFAOYSA-N 1 2 490.069 4.375 40 0 JIABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1CCC[C@@H](c2nccnc2Oc2ccccc2)C1 ZINC000257253485 570124235 /nfs/dbraw/zinc/12/42/35/570124235.db2.gz JZCNXNSLHPKTLF-JOCHJYFZSA-N 1 2 458.562 4.121 40 0 JIABLO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@@H+]2CC(=O)Nc2ccc(NC(C)=O)cc2Cl)cc1 ZINC000257256668 570125296 /nfs/dbraw/zinc/12/52/96/570125296.db2.gz KMKGNUYHSVVJFW-FXSPECFOSA-N 1 2 499.011 4.120 40 0 JIABLO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@H+]2CC(=O)Nc2ccc(NC(C)=O)cc2Cl)cc1 ZINC000257256668 570125297 /nfs/dbraw/zinc/12/52/97/570125297.db2.gz KMKGNUYHSVVJFW-FXSPECFOSA-N 1 2 499.011 4.120 40 0 JIABLO CC(C)C[C@]1(O)CC[N@H+](CC(=O)Nc2nc3ccc(F)cc3s2)C[C@@H]1Oc1ccc(F)cc1 ZINC000257262505 570127144 /nfs/dbraw/zinc/12/71/44/570127144.db2.gz LLRQFYWKNUWXGU-XUZZJYLKSA-N 1 2 475.561 4.444 40 0 JIABLO CC(C)C[C@]1(O)CC[N@@H+](CC(=O)Nc2nc3ccc(F)cc3s2)C[C@@H]1Oc1ccc(F)cc1 ZINC000257262505 570127145 /nfs/dbraw/zinc/12/71/45/570127145.db2.gz LLRQFYWKNUWXGU-XUZZJYLKSA-N 1 2 475.561 4.444 40 0 JIABLO Cc1cc(C)c2c(c1)cc([C@H]1CCCN(C(=O)c3ccccc3C[NH+]3CCOCC3)C1)[nH]c2=O ZINC000257263227 570127335 /nfs/dbraw/zinc/12/73/35/570127335.db2.gz LOYRUZUBIQAAGD-QFIPXVFZSA-N 1 2 459.590 4.409 40 0 JIABLO NC(=O)c1cccc(-c2cccc([C@H]3CCCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)C3)n2)c1 ZINC000257271196 570129820 /nfs/dbraw/zinc/12/98/20/570129820.db2.gz MXGLEHTVTIZNGQ-DEOSSOPVSA-N 1 2 465.557 4.112 40 0 JIABLO C[C@]1(O)CC[N@H+](CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257279851 570132718 /nfs/dbraw/zinc/13/27/18/570132718.db2.gz OILLJIHSOHKHDD-REWPJTCUSA-N 1 2 475.973 4.445 40 0 JIABLO C[C@]1(O)CC[N@@H+](CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257279851 570132719 /nfs/dbraw/zinc/13/27/19/570132719.db2.gz OILLJIHSOHKHDD-REWPJTCUSA-N 1 2 475.973 4.445 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@H](Cc2ccc3ncccc3c2)CC1 ZINC000257322596 570145173 /nfs/dbraw/zinc/14/51/73/570145173.db2.gz WGPVMNHSZPGWST-QHCPKHFHSA-N 1 2 473.617 4.431 40 0 JIABLO CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)[C@H]3C[C@@H]21 ZINC000257340728 570150542 /nfs/dbraw/zinc/15/05/42/570150542.db2.gz ZHIBOXHOMVBRJY-HIGZBPRKSA-N 1 2 459.546 4.169 40 0 JIABLO CCC(=O)Oc1ccc(Cl)cc1[C@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261364065 570168422 /nfs/dbraw/zinc/16/84/22/570168422.db2.gz JAXUHIKZEPFYQR-QFIPXVFZSA-O 1 2 485.973 4.131 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)c(OC)c1 ZINC000261364912 570168678 /nfs/dbraw/zinc/16/86/78/570168678.db2.gz ORFBVPZSVLWHFT-XMMPIXPASA-O 1 2 481.598 4.350 40 0 JIABLO CCCCOc1ccccc1[C@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261365506 570169043 /nfs/dbraw/zinc/16/90/43/570169043.db2.gz SUILSSNGIFXHBX-QHCPKHFHSA-O 1 2 451.572 4.341 40 0 JIABLO C[C@@H](CO)Nc1nc(NCc2ccccc2Br)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328958445 570179224 /nfs/dbraw/zinc/17/92/24/570179224.db2.gz AOKQFDIJWLWPPQ-ZDUSSCGKSA-N 1 2 497.315 4.053 40 0 JIABLO C[C@@H](CO)Nc1nc(NCc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328989682 570180813 /nfs/dbraw/zinc/18/08/13/570180813.db2.gz ILGQWBZCLDLLBA-ZDUSSCGKSA-N 1 2 497.315 4.053 40 0 JIABLO C[C@H](CO)Nc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329067726 570183745 /nfs/dbraw/zinc/18/37/45/570183745.db2.gz YKITXIUSQDNOLG-GFCCVEGCSA-N 1 2 467.289 4.305 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc12 ZINC000001371639 194105881 /nfs/dbraw/zinc/10/58/81/194105881.db2.gz AENLENIGIXZONY-UHFFFAOYSA-N 1 2 468.985 4.165 40 0 JIABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000057642330 195356445 /nfs/dbraw/zinc/35/64/45/195356445.db2.gz RSCUBPRZNNHWBX-DEOSSOPVSA-N 1 2 474.609 4.240 40 0 JIABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000057642330 195356447 /nfs/dbraw/zinc/35/64/47/195356447.db2.gz RSCUBPRZNNHWBX-DEOSSOPVSA-N 1 2 474.609 4.240 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196798 521284193 /nfs/dbraw/zinc/28/41/93/521284193.db2.gz PCEXAIGTHGXQNR-SBUREZEXSA-N 1 2 450.587 4.240 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196798 521284196 /nfs/dbraw/zinc/28/41/96/521284196.db2.gz PCEXAIGTHGXQNR-SBUREZEXSA-N 1 2 450.587 4.240 40 0 JIABLO C[N@@H+]1C[C@@H](NC(=O)Nc2cccc(F)c2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 ZINC000020464117 524011654 /nfs/dbraw/zinc/01/16/54/524011654.db2.gz IRZSZCSEKRGJQB-RDJZCZTQSA-N 1 2 465.407 4.341 40 0 biogenic,in-vitro JIABLO C[N@H+]1C[C@@H](NC(=O)Nc2cccc(F)c2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 ZINC000020464117 524011656 /nfs/dbraw/zinc/01/16/56/524011656.db2.gz IRZSZCSEKRGJQB-RDJZCZTQSA-N 1 2 465.407 4.341 40 0 biogenic,in-vitro JIABLO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C[NH+]4CCOCC4)c3)cc2)cc1C ZINC000022517760 525301329 /nfs/dbraw/zinc/30/13/29/525301329.db2.gz ADMKMSIXHBKGAF-UHFFFAOYSA-N 1 2 479.602 4.189 40 0 JIABLO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000016506502 526657913 /nfs/dbraw/zinc/65/79/13/526657913.db2.gz JNKXIBLZLQQJHT-UHFFFAOYSA-N 1 2 469.632 4.465 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000000909146 553840974 /nfs/dbraw/zinc/84/09/74/553840974.db2.gz OZJDBTSLXHTMKA-CRICUBBOSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000000909146 553840970 /nfs/dbraw/zinc/84/09/70/553840970.db2.gz OZJDBTSLXHTMKA-CRICUBBOSA-N 1 2 472.593 4.010 40 0 JIABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1Cl ZINC000000931577 553869899 /nfs/dbraw/zinc/86/98/99/553869899.db2.gz PUERKNILRLBZSR-UHFFFAOYSA-N 1 2 489.016 4.160 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006301730 554530276 /nfs/dbraw/zinc/53/02/76/554530276.db2.gz UEQQSDBYQJVEOK-VWLOTQADSA-N 1 2 472.593 4.010 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442556 554536755 /nfs/dbraw/zinc/53/67/55/554536755.db2.gz PYHODRSSOIBNIG-UPCLLVRISA-N 1 2 460.557 4.140 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000006442556 554536757 /nfs/dbraw/zinc/53/67/57/554536757.db2.gz PYHODRSSOIBNIG-UPCLLVRISA-N 1 2 460.557 4.140 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494799 555406522 /nfs/dbraw/zinc/40/65/22/555406522.db2.gz IWJLDTQCCHBPES-AZGAKELHSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494799 555406525 /nfs/dbraw/zinc/40/65/25/555406525.db2.gz IWJLDTQCCHBPES-AZGAKELHSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495498 555408095 /nfs/dbraw/zinc/40/80/95/555408095.db2.gz DHPCKYINRZNQPS-LOSJGSFVSA-N 1 2 486.620 4.312 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495498 555408097 /nfs/dbraw/zinc/40/80/97/555408097.db2.gz DHPCKYINRZNQPS-LOSJGSFVSA-N 1 2 486.620 4.312 40 0 JIABLO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499520 555432121 /nfs/dbraw/zinc/43/21/21/555432121.db2.gz HNYDRVKUEQGIGY-SANMLTNESA-N 1 2 488.636 4.100 40 0 JIABLO CCC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499520 555432124 /nfs/dbraw/zinc/43/21/24/555432124.db2.gz HNYDRVKUEQGIGY-SANMLTNESA-N 1 2 488.636 4.100 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500388 555439850 /nfs/dbraw/zinc/43/98/50/555439850.db2.gz NSJHHWSMYYDMSI-JTHBVZDNSA-N 1 2 466.630 4.346 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500388 555439852 /nfs/dbraw/zinc/43/98/52/555439852.db2.gz NSJHHWSMYYDMSI-JTHBVZDNSA-N 1 2 466.630 4.346 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](Cc3cccs3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500493 555440961 /nfs/dbraw/zinc/44/09/61/555440961.db2.gz XXASKGYPQODRGW-URXFXBBRSA-N 1 2 492.649 4.463 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](Cc3cccs3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500493 555440967 /nfs/dbraw/zinc/44/09/67/555440967.db2.gz XXASKGYPQODRGW-URXFXBBRSA-N 1 2 492.649 4.463 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500875 555444842 /nfs/dbraw/zinc/44/48/42/555444842.db2.gz OKAIJRAYQLFBIP-GMAHTHKFSA-N 1 2 466.630 4.491 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500875 555444846 /nfs/dbraw/zinc/44/48/46/555444846.db2.gz OKAIJRAYQLFBIP-GMAHTHKFSA-N 1 2 466.630 4.491 40 0 JIABLO CCCC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000013505567 555466890 /nfs/dbraw/zinc/46/68/90/555466890.db2.gz SFYOBXIYUPACSE-HSZRJFAPSA-N 1 2 482.604 4.126 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2cc(C)ccc2C)cc1 ZINC000020108280 555642862 /nfs/dbraw/zinc/64/28/62/555642862.db2.gz UWNLYQURZXAMGM-UHFFFAOYSA-N 1 2 488.613 4.309 40 0 JIABLO O=C(c1cn2c3c(cccc3c1=O)CCC2)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022235410 555894448 /nfs/dbraw/zinc/89/44/48/555894448.db2.gz UFQGKUBERKBHMV-UHFFFAOYSA-N 1 2 463.581 4.495 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499564 556348991 /nfs/dbraw/zinc/34/89/91/556348991.db2.gz UXEOPGHYRDFHEB-DEOSSOPVSA-N 1 2 456.594 4.424 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499564 556348992 /nfs/dbraw/zinc/34/89/92/556348992.db2.gz UXEOPGHYRDFHEB-DEOSSOPVSA-N 1 2 456.594 4.424 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499565 556349441 /nfs/dbraw/zinc/34/94/41/556349441.db2.gz UXEOPGHYRDFHEB-XMMPIXPASA-N 1 2 456.594 4.424 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499565 556349446 /nfs/dbraw/zinc/34/94/46/556349446.db2.gz UXEOPGHYRDFHEB-XMMPIXPASA-N 1 2 456.594 4.424 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccc(OC)cc1)c1cc2cccc(C)c2[nH]c1=O ZINC000019526640 556351513 /nfs/dbraw/zinc/35/15/13/556351513.db2.gz BCBNREZWXZSQAP-MHZLTWQESA-N 1 2 494.599 4.491 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccc(OC)cc1)c1cc2cccc(C)c2[nH]c1=O ZINC000019526640 556351517 /nfs/dbraw/zinc/35/15/17/556351517.db2.gz BCBNREZWXZSQAP-MHZLTWQESA-N 1 2 494.599 4.491 40 0 JIABLO Cc1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1N1CCCC1=O ZINC000030864649 556382803 /nfs/dbraw/zinc/38/28/03/556382803.db2.gz IETSGWLWZLRBNY-UHFFFAOYSA-N 1 2 489.641 4.218 40 0 JIABLO O=C(C[C@@H]1C(=O)N(CCCn2cc[nH+]c2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 ZINC000019819485 556388115 /nfs/dbraw/zinc/38/81/15/556388115.db2.gz ZBQLZZUMJKVFLJ-HXUWFJFHSA-N 1 2 482.466 4.258 40 0 JIABLO O=S1(=O)C[C@H]2[C@@H](C1)[NH+]=C(SCc1ccc(F)cc1Cl)N2Cc1ccc(Cl)cc1 ZINC000032508653 556443467 /nfs/dbraw/zinc/44/34/67/556443467.db2.gz GXWKVTVVDVHLKR-MSOLQXFVSA-N 1 2 459.395 4.403 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1CCC[NH+]1CCOCC1 ZINC000223193156 569902831 /nfs/dbraw/zinc/90/28/31/569902831.db2.gz XUSWODQHEFFBFS-ZEQRLZLVSA-N 1 2 453.656 4.083 40 0 JIABLO Fc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223199712 569903164 /nfs/dbraw/zinc/90/31/64/569903164.db2.gz FJPYHWDHIQEOOD-BJKOFHAPSA-N 1 2 466.582 4.176 40 0 JIABLO Cc1ccccc1N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000408630214 569982146 /nfs/dbraw/zinc/98/21/46/569982146.db2.gz PNRFIPIHNUIMQC-GXDHUFHOSA-N 1 2 489.641 4.048 40 0 JIABLO O=C(CCc1nc(-c2ccc(Br)cc2)no1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000225821196 570023433 /nfs/dbraw/zinc/02/34/33/570023433.db2.gz SXHROMZUULLHIV-QPJJXVBHSA-N 1 2 481.394 4.289 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500483 570101891 /nfs/dbraw/zinc/10/18/91/570101891.db2.gz QFIAJJXIDJERQE-ILBGXUMGSA-N 1 2 472.593 4.416 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500483 570101893 /nfs/dbraw/zinc/10/18/93/570101893.db2.gz QFIAJJXIDJERQE-ILBGXUMGSA-N 1 2 472.593 4.416 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253616906 570104966 /nfs/dbraw/zinc/10/49/66/570104966.db2.gz GGNAEMSQXQYFTF-ILBGXUMGSA-N 1 2 488.592 4.116 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253616906 570104968 /nfs/dbraw/zinc/10/49/68/570104968.db2.gz GGNAEMSQXQYFTF-ILBGXUMGSA-N 1 2 488.592 4.116 40 0 JIABLO CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)C[N@H+](C)Cc4cccnc4)CC3)CO[C@H]21 ZINC000257201302 570108224 /nfs/dbraw/zinc/10/82/24/570108224.db2.gz AHBXGMUJTMKXGU-JYFHCDHNSA-N 1 2 493.648 4.470 40 0 JIABLO CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)C[N@@H+](C)Cc4cccnc4)CC3)CO[C@H]21 ZINC000257201302 570108225 /nfs/dbraw/zinc/10/82/25/570108225.db2.gz AHBXGMUJTMKXGU-JYFHCDHNSA-N 1 2 493.648 4.470 40 0 JIABLO Cc1cc(Nc2cc(CC3CCN(C(=O)[C@H](c4ccccc4F)[NH+](C)C)CC3)nc(C3CC3)n2)n[nH]1 ZINC000257250051 570123149 /nfs/dbraw/zinc/12/31/49/570123149.db2.gz JKUMCKONGVZWCX-VWLOTQADSA-N 1 2 491.615 4.352 40 0 JIABLO CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)C[C@H]3C[C@H]21 ZINC000257258609 570125771 /nfs/dbraw/zinc/12/57/71/570125771.db2.gz KUTAELXBWMZJLI-ZUUNWQIRSA-N 1 2 473.573 4.417 40 0 JIABLO O=C(C[N@@H+]1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 ZINC000257261685 570126831 /nfs/dbraw/zinc/12/68/31/570126831.db2.gz LIKHIXWFENYAAB-URXFXBBRSA-N 1 2 455.555 4.214 40 0 JIABLO O=C(C[N@H+]1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 ZINC000257261685 570126833 /nfs/dbraw/zinc/12/68/33/570126833.db2.gz LIKHIXWFENYAAB-URXFXBBRSA-N 1 2 455.555 4.214 40 0 JIABLO CC(=O)c1ccc(NC(=O)C[N@@H+]2CC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@H]3C2)cc1 ZINC000257273922 570130738 /nfs/dbraw/zinc/13/07/38/570130738.db2.gz NIUGLRAMWGAYPU-PFJUQGFLSA-N 1 2 464.562 4.173 40 0 JIABLO CC(=O)c1ccc(NC(=O)C[N@H+]2CC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@H]3C2)cc1 ZINC000257273922 570130739 /nfs/dbraw/zinc/13/07/39/570130739.db2.gz NIUGLRAMWGAYPU-PFJUQGFLSA-N 1 2 464.562 4.173 40 0 JIABLO Cc1ccc(-c2csc(NC(=O)C[N@@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)n2)cc1 ZINC000257307748 570140732 /nfs/dbraw/zinc/14/07/32/570140732.db2.gz TTXMLFSRVVSCRE-URXFXBBRSA-N 1 2 455.555 4.100 40 0 JIABLO Cc1ccc(-c2csc(NC(=O)C[N@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)n2)cc1 ZINC000257307748 570140734 /nfs/dbraw/zinc/14/07/34/570140734.db2.gz TTXMLFSRVVSCRE-URXFXBBRSA-N 1 2 455.555 4.100 40 0 JIABLO O=C(C[N@@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000257321336 570144768 /nfs/dbraw/zinc/14/47/68/570144768.db2.gz WBEVYDNLCNNGJQ-DHLKQENFSA-N 1 2 467.566 4.338 40 0 JIABLO O=C(C[N@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000257321336 570144769 /nfs/dbraw/zinc/14/47/69/570144769.db2.gz WBEVYDNLCNNGJQ-DHLKQENFSA-N 1 2 467.566 4.338 40 0 JIABLO Cc1ccc(F)c(NC(=O)C[NH+]2CCC(c3cc(Nc4ccc(F)cn4)nc(C)n3)CC2)c1 ZINC000257328071 570146955 /nfs/dbraw/zinc/14/69/55/570146955.db2.gz XDZURRORDROCSO-UHFFFAOYSA-N 1 2 452.509 4.328 40 0 JIABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCO[C@]2(CO[C@@H](c3ccc(F)cc3)[C@H](C(C)C)C2)C1 ZINC000257330603 570147712 /nfs/dbraw/zinc/14/77/12/570147712.db2.gz XPBGFEOGBDYXPM-CAVYSCNFSA-N 1 2 465.569 4.356 40 0 JIABLO Cc1cccc(C)c1NC(=O)C[NH+]1CCC2(CN(S(=O)(=O)Cc3ccccc3)C(C)(C)C2)CC1 ZINC000257339419 570150312 /nfs/dbraw/zinc/15/03/12/570150312.db2.gz ZBQLUSFAGXYZNZ-UHFFFAOYSA-N 1 2 483.678 4.338 40 0 JIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cn(C(C)=O)c2ccccc12 ZINC000261363190 570167835 /nfs/dbraw/zinc/16/78/35/570167835.db2.gz GKDNPZVXIYBFII-XMMPIXPASA-O 1 2 474.566 4.167 40 0 JIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1cccc(OC2CCCC2)c1 ZINC000261363551 570168106 /nfs/dbraw/zinc/16/81/06/570168106.db2.gz HLVTYIRDOYNDJS-DEOSSOPVSA-O 1 2 463.583 4.484 40 0 JIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cc(Cl)cc(OC)c1OC ZINC000261363988 570168297 /nfs/dbraw/zinc/16/82/97/570168297.db2.gz IXZMCNIXIQGKCZ-JOCHJYFZSA-O 1 2 487.989 4.223 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cc2c(c(OC)c1)OCO2 ZINC000261364844 570168767 /nfs/dbraw/zinc/16/87/67/570168767.db2.gz OCGZAPOHHHKZQR-XMMPIXPASA-O 1 2 495.581 4.070 40 0 JIABLO CNc1nc(NCc2ccccc2Br)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328974263 570180082 /nfs/dbraw/zinc/18/00/82/570180082.db2.gz FEYQZFOQTZPTBT-UHFFFAOYSA-N 1 2 453.262 4.302 40 0 JIABLO Cc1cc(C)c2cc(C[N@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1 ZINC000001372965 194106636 /nfs/dbraw/zinc/10/66/36/194106636.db2.gz WINQACFRSJBHQY-UHFFFAOYSA-N 1 2 460.557 4.264 40 0 JIABLO Cc1cc(C)c2cc(C[N@@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1 ZINC000001372965 194106639 /nfs/dbraw/zinc/10/66/39/194106639.db2.gz WINQACFRSJBHQY-UHFFFAOYSA-N 1 2 460.557 4.264 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)cc12 ZINC000001373285 194107246 /nfs/dbraw/zinc/10/72/46/194107246.db2.gz VMWCZIGNZLXSIY-UHFFFAOYSA-N 1 2 456.594 4.319 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)cc12 ZINC000001373285 194107249 /nfs/dbraw/zinc/10/72/49/194107249.db2.gz VMWCZIGNZLXSIY-UHFFFAOYSA-N 1 2 456.594 4.319 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374366 194108781 /nfs/dbraw/zinc/10/87/81/194108781.db2.gz PJFKNNJGHVJRNQ-NRFANRHFSA-N 1 2 466.611 4.493 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374366 194108785 /nfs/dbraw/zinc/10/87/85/194108785.db2.gz PJFKNNJGHVJRNQ-NRFANRHFSA-N 1 2 466.611 4.493 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374904 194109368 /nfs/dbraw/zinc/10/93/68/194109368.db2.gz NZPRNVARNBWWGR-QFIPXVFZSA-N 1 2 490.608 4.440 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374904 194109370 /nfs/dbraw/zinc/10/93/70/194109370.db2.gz NZPRNVARNBWWGR-QFIPXVFZSA-N 1 2 490.608 4.440 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375249 194110001 /nfs/dbraw/zinc/11/00/01/194110001.db2.gz MVXHRGOBUITNTJ-URXFXBBRSA-N 1 2 464.614 4.379 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375249 194110003 /nfs/dbraw/zinc/11/00/03/194110003.db2.gz MVXHRGOBUITNTJ-URXFXBBRSA-N 1 2 464.614 4.379 40 0 JIABLO Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CC[NH+](Cc5ccccc5)CC4)ccc32)cc1 ZINC000020766179 195221452 /nfs/dbraw/zinc/22/14/52/195221452.db2.gz CXDMOQVRNRVCAW-UHFFFAOYSA-N 1 2 489.641 4.095 40 0 JIABLO O=C(c1ccccc1)[C@H]1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000102812155 130314818 /nfs/dbraw/zinc/31/48/18/130314818.db2.gz QUGCUCOKYHBCCE-SSVAKIOMSA-N 1 2 483.955 4.355 40 0 JIABLO O=C(c1ccccc1)[C@H]1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000102812155 130314822 /nfs/dbraw/zinc/31/48/22/130314822.db2.gz QUGCUCOKYHBCCE-SSVAKIOMSA-N 1 2 483.955 4.355 40 0 JIABLO O=C1Nc2ccccc2[C@]12C(=C(O)c1ccccc1)[C@]1(C(=O)Nc3ccc(Cl)cc31)[N@H+]1CCC[C@@H]12 ZINC000102812155 130314827 /nfs/dbraw/zinc/31/48/27/130314827.db2.gz QUGCUCOKYHBCCE-SSVAKIOMSA-N 1 2 483.955 4.355 40 0 JIABLO O=C1Nc2ccccc2[C@]12C(=C(O)c1ccccc1)[C@]1(C(=O)Nc3ccc(Cl)cc31)[N@@H+]1CCC[C@@H]12 ZINC000102812155 130314828 /nfs/dbraw/zinc/31/48/28/130314828.db2.gz QUGCUCOKYHBCCE-SSVAKIOMSA-N 1 2 483.955 4.355 40 0 JIABLO Cc1cccc(N(Cc2ccc(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)cc2)S(C)(=O)=O)c1 ZINC000020041222 524524975 /nfs/dbraw/zinc/52/49/75/524524975.db2.gz WDNGJFWCAIIFAE-UHFFFAOYSA-N 1 2 474.586 4.077 40 0 JIABLO Cc1ccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000020461125 524891583 /nfs/dbraw/zinc/89/15/83/524891583.db2.gz LNPIRKUDHFZCME-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO Cc1c(Cl)cccc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(=O)(=O)c1ccccc1 ZINC000022429447 525756725 /nfs/dbraw/zinc/75/67/25/525756725.db2.gz PUNPZHWRCMCOHP-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 ZINC000000878872 553814696 /nfs/dbraw/zinc/81/46/96/553814696.db2.gz IPWOOWKWWFPOQO-UHFFFAOYSA-N 1 2 494.661 4.075 40 0 JIABLO COc1ccc(-c2csc(N(CCC[NH+]3CCOCC3)C(=O)c3ccccc3C)n2)cc1 ZINC000000929203 553866846 /nfs/dbraw/zinc/86/68/46/553866846.db2.gz VISFYYDXMBZAJJ-UHFFFAOYSA-N 1 2 451.592 4.496 40 0 JIABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C ZINC000000931893 553870437 /nfs/dbraw/zinc/87/04/37/553870437.db2.gz QSTHVNLJMGPETC-UHFFFAOYSA-N 1 2 485.053 4.330 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006301936 554530325 /nfs/dbraw/zinc/53/03/25/554530325.db2.gz ZCTBLTHOKBXNOG-SSOJOUAXSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006301936 554530328 /nfs/dbraw/zinc/53/03/28/554530328.db2.gz ZCTBLTHOKBXNOG-SSOJOUAXSA-N 1 2 472.593 4.010 40 0 JIABLO O=C(COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)Nc1cccc2ccccc21 ZINC000009286090 555060127 /nfs/dbraw/zinc/06/01/27/555060127.db2.gz VDAPDLDPZJUMGX-UHFFFAOYSA-N 1 2 469.541 4.133 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013498629 555422974 /nfs/dbraw/zinc/42/29/74/555422974.db2.gz QWOQBMSGBFZEMH-UPVQGACJSA-N 1 2 480.613 4.017 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013498629 555422976 /nfs/dbraw/zinc/42/29/76/555422976.db2.gz QWOQBMSGBFZEMH-UPVQGACJSA-N 1 2 480.613 4.017 40 0 JIABLO Cc1cc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498960 555426391 /nfs/dbraw/zinc/42/63/91/555426391.db2.gz WFJHAMXTTOTGIE-WIOPSUGQSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cc2cc(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498960 555426395 /nfs/dbraw/zinc/42/63/95/555426395.db2.gz WFJHAMXTTOTGIE-WIOPSUGQSA-N 1 2 490.608 4.151 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499508 555432316 /nfs/dbraw/zinc/43/23/16/555432316.db2.gz WVBHGHSMFQPRCN-QFIPXVFZSA-N 1 2 454.619 4.002 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499508 555432317 /nfs/dbraw/zinc/43/23/17/555432317.db2.gz WVBHGHSMFQPRCN-QFIPXVFZSA-N 1 2 454.619 4.002 40 0 JIABLO CC(C)[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013500271 555438639 /nfs/dbraw/zinc/43/86/39/555438639.db2.gz MECMSIUWESBBAQ-JOCHJYFZSA-N 1 2 494.621 4.459 40 0 JIABLO CC(C)[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013500271 555438640 /nfs/dbraw/zinc/43/86/40/555438640.db2.gz MECMSIUWESBBAQ-JOCHJYFZSA-N 1 2 494.621 4.459 40 0 JIABLO Clc1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(Nc3ccc(Cl)cc3)n2)cc1 ZINC000013601766 555529992 /nfs/dbraw/zinc/52/99/92/555529992.db2.gz MBHZGLCJWURYFK-UHFFFAOYSA-N 1 2 460.369 4.410 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)CC)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020080623 555629488 /nfs/dbraw/zinc/62/94/88/555629488.db2.gz QUHVZRHPNJKSKD-XMMPIXPASA-N 1 2 490.608 4.288 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)CC)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020080623 555629489 /nfs/dbraw/zinc/62/94/89/555629489.db2.gz QUHVZRHPNJKSKD-XMMPIXPASA-N 1 2 490.608 4.288 40 0 JIABLO COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)[N@@H+](C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 ZINC000013058691 556254130 /nfs/dbraw/zinc/25/41/30/556254130.db2.gz XNKGFLZXLXPLSX-TWVZQSRDSA-N 1 2 479.573 4.355 40 0 JIABLO COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)[N@H+](C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 ZINC000013058691 556254133 /nfs/dbraw/zinc/25/41/33/556254133.db2.gz XNKGFLZXLXPLSX-TWVZQSRDSA-N 1 2 479.573 4.355 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCC1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019526616 556351126 /nfs/dbraw/zinc/35/11/26/556351126.db2.gz LAPNXMMJUZHJHQ-DEOSSOPVSA-N 1 2 458.566 4.250 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCC1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019526616 556351128 /nfs/dbraw/zinc/35/11/28/556351128.db2.gz LAPNXMMJUZHJHQ-DEOSSOPVSA-N 1 2 458.566 4.250 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000033936966 569638221 /nfs/dbraw/zinc/63/82/21/569638221.db2.gz GRITVGFGGYFOHV-ILBGXUMGSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000033936966 569638223 /nfs/dbraw/zinc/63/82/23/569638223.db2.gz GRITVGFGGYFOHV-ILBGXUMGSA-N 1 2 472.593 4.156 40 0 JIABLO O=C1C[C@H]([NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000100153768 569754074 /nfs/dbraw/zinc/75/40/74/569754074.db2.gz PZDSXESEXVQMSB-SFHVURJKSA-N 1 2 456.732 4.240 40 0 JIABLO COc1cc2c(cc1OC)C[N@@H+]([C@H]1CC(=O)N(c3ccc(Oc4ccccc4)cc3)C1=O)CC2 ZINC000102332084 569812513 /nfs/dbraw/zinc/81/25/13/569812513.db2.gz JZNNHOLSGWXOMW-QHCPKHFHSA-N 1 2 458.514 4.186 40 0 JIABLO COc1cc2c(cc1OC)C[N@H+]([C@H]1CC(=O)N(c3ccc(Oc4ccccc4)cc3)C1=O)CC2 ZINC000102332084 569812514 /nfs/dbraw/zinc/81/25/14/569812514.db2.gz JZNNHOLSGWXOMW-QHCPKHFHSA-N 1 2 458.514 4.186 40 0 JIABLO Cc1ccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000216315162 569878268 /nfs/dbraw/zinc/87/82/68/569878268.db2.gz KFEZJQMTAWSNOE-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl)c1ccc2c(c1)CCCC2 ZINC000223112871 569899750 /nfs/dbraw/zinc/89/97/50/569899750.db2.gz LAEIZKVRGJHTKK-XMMPIXPASA-N 1 2 490.069 4.036 40 0 JIABLO COc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)cc1I ZINC000224955077 569964851 /nfs/dbraw/zinc/96/48/51/569964851.db2.gz RLUXDPOPNVOCLO-UHFFFAOYSA-N 1 2 472.348 4.091 40 0 JIABLO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000408624474 569979731 /nfs/dbraw/zinc/97/97/31/569979731.db2.gz QJIYDVOFUAAYJU-UHFFFAOYSA-N 1 2 463.603 4.049 40 0 JIABLO Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)cc2)S(C)(=O)=O)c1 ZINC000225819325 570023309 /nfs/dbraw/zinc/02/33/09/570023309.db2.gz XZDHLFRPUFRVFQ-UHFFFAOYSA-N 1 2 488.613 4.385 40 0 JIABLO O=C(CCn1cc[nH+]c1)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 ZINC000257210746 570111323 /nfs/dbraw/zinc/11/13/23/570111323.db2.gz BVZZEYWTZURZOJ-RUZDIDTESA-N 1 2 473.017 4.017 40 0 JIABLO O=C(C[N@@H+]1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 ZINC000257261687 570126876 /nfs/dbraw/zinc/12/68/76/570126876.db2.gz LIKHIXWFENYAAB-ZJSXRUAMSA-N 1 2 455.555 4.214 40 0 JIABLO O=C(C[N@H+]1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 ZINC000257261687 570126877 /nfs/dbraw/zinc/12/68/77/570126877.db2.gz LIKHIXWFENYAAB-ZJSXRUAMSA-N 1 2 455.555 4.214 40 0 JIABLO Cc1cncc(C[N@@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 ZINC000257274546 570131005 /nfs/dbraw/zinc/13/10/05/570131005.db2.gz NLNCQDQKCPWFJO-RUZDIDTESA-N 1 2 458.002 4.096 40 0 JIABLO Cc1cncc(C[N@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 ZINC000257274546 570131006 /nfs/dbraw/zinc/13/10/06/570131006.db2.gz NLNCQDQKCPWFJO-RUZDIDTESA-N 1 2 458.002 4.096 40 0 JIABLO Cc1sc(NC(=O)C[N@@H+]2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)nc1-c1ccc(F)cc1 ZINC000257295077 570136929 /nfs/dbraw/zinc/13/69/29/570136929.db2.gz QWXDPUMICWVMGP-RDPSFJRHSA-N 1 2 473.545 4.240 40 0 JIABLO Cc1sc(NC(=O)C[N@H+]2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)nc1-c1ccc(F)cc1 ZINC000257295077 570136930 /nfs/dbraw/zinc/13/69/30/570136930.db2.gz QWXDPUMICWVMGP-RDPSFJRHSA-N 1 2 473.545 4.240 40 0 JIABLO COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)C3)n2)cc1 ZINC000257299278 570138233 /nfs/dbraw/zinc/13/82/33/570138233.db2.gz RPKHBDYHQQXBHV-JOCHJYFZSA-N 1 2 469.545 4.460 40 0 JIABLO Cc1cc(Nc2cccc(C(=O)N3CC[C@]4(CN(CCc5ccccc5)C(=O)O4)C3)c2)nc(C)[nH+]1 ZINC000257328851 570147206 /nfs/dbraw/zinc/14/72/06/570147206.db2.gz XHJJQSYJWOTLBB-HHHXNRCGSA-N 1 2 471.561 4.117 40 0 JIABLO COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H](c3cccc(-c4c[nH+]cn4C)n3)C2)cn1 ZINC000257330643 570147738 /nfs/dbraw/zinc/14/77/38/570147738.db2.gz XPHARKDHRAUCSG-QFIPXVFZSA-N 1 2 467.573 4.496 40 0 JIABLO O=C(COc1ccccc1)N1CCC([C@H]2CCCCN2C(=O)c2cccc(Cn3cc[nH+]c3)c2)CC1 ZINC000257334485 570148861 /nfs/dbraw/zinc/14/88/61/570148861.db2.gz YGDUGWMVPJJHGT-HHHXNRCGSA-N 1 2 486.616 4.244 40 0 JIABLO CC1(C)CCC2(CC[NH+](CC(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)CN1S(C)(=O)=O ZINC000257342541 570151165 /nfs/dbraw/zinc/15/11/65/570151165.db2.gz ZPDIJQXQPHNNOL-UHFFFAOYSA-N 1 2 499.677 4.120 40 0 JIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c2ccccc21 ZINC000261362408 570167524 /nfs/dbraw/zinc/16/75/24/570167524.db2.gz JTLRLMCOOMDFKJ-DEOSSOPVSA-O 1 2 459.551 4.324 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1OCc1ccccc1 ZINC000261364606 570168520 /nfs/dbraw/zinc/16/85/20/570168520.db2.gz MMRPSUBKHWOCFC-RUZDIDTESA-O 1 2 471.562 4.351 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(OC)c1OC ZINC000261365926 570169218 /nfs/dbraw/zinc/16/92/18/570169218.db2.gz WGVJBZYEXQNUGW-DEOSSOPVSA-O 1 2 481.598 4.350 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(OC)c1 ZINC000261366179 570169341 /nfs/dbraw/zinc/16/93/41/570169341.db2.gz XSPZZZATCULRHA-QHCPKHFHSA-O 1 2 451.572 4.341 40 0 JIABLO Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCCO)n2)cc1Cl ZINC000328974943 570180303 /nfs/dbraw/zinc/18/03/03/570180303.db2.gz FIGAOHWRYIHJBA-UHFFFAOYSA-N 1 2 452.864 4.386 40 0 JIABLO OCCCNc1nc(NCc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328996713 570180963 /nfs/dbraw/zinc/18/09/63/570180963.db2.gz JMJPRCDUIACSAM-UHFFFAOYSA-N 1 2 497.315 4.055 40 0 JIABLO COc1ccc(CCNC(=S)N2CCC[C@H](c3[nH]c4cc(C)c(C)cc4[nH+]3)C2)cc1OC ZINC000001350157 194099473 /nfs/dbraw/zinc/09/94/73/194099473.db2.gz VLSSRAMRRYDBKQ-IBGZPJMESA-N 1 2 452.624 4.494 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)cc2c1 ZINC000001372961 194106599 /nfs/dbraw/zinc/10/65/99/194106599.db2.gz FSQAEAUIEJVOJO-UHFFFAOYSA-N 1 2 460.557 4.209 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)cc2c1 ZINC000001372961 194106602 /nfs/dbraw/zinc/10/66/02/194106602.db2.gz FSQAEAUIEJVOJO-UHFFFAOYSA-N 1 2 460.557 4.209 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001374807 194109584 /nfs/dbraw/zinc/10/95/84/194109584.db2.gz SBFRFYPYUCDCBN-HXUWFJFHSA-N 1 2 494.621 4.256 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001374807 194109585 /nfs/dbraw/zinc/10/95/85/194109585.db2.gz SBFRFYPYUCDCBN-HXUWFJFHSA-N 1 2 494.621 4.256 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)[NH+]3CCC(C)CC3)cc2c1 ZINC000001382281 194113304 /nfs/dbraw/zinc/11/33/04/194113304.db2.gz UPLNCQSPODPTPI-RUZDIDTESA-N 1 2 456.594 4.141 40 0 JIABLO Cc1cc(C)c2cc(C[NH2+]c3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)c(=O)[nH]c2c1 ZINC000057712553 195358148 /nfs/dbraw/zinc/35/81/48/195358148.db2.gz MWLCUTWBOVCRHP-UHFFFAOYSA-N 1 2 456.546 4.312 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCCCCC3)cc2c1 ZINC000006196861 521284159 /nfs/dbraw/zinc/28/41/59/521284159.db2.gz BPOZRMFRTOBAMU-DEOSSOPVSA-N 1 2 476.556 4.066 40 0 JIABLO Cc1cc(C)cc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000022428092 524408310 /nfs/dbraw/zinc/40/83/10/524408310.db2.gz HFWXMEQFXJXGPG-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO Cc1cccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccccc2)c1C ZINC000044946524 524523139 /nfs/dbraw/zinc/52/31/39/524523139.db2.gz DKBANYYDAOZYPV-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)[NH+]3CCC(Cc4ccccc4)CC3)cc2c1 ZINC000006014934 525476374 /nfs/dbraw/zinc/47/63/74/525476374.db2.gz WYFCQOQJLYNXOT-RUZDIDTESA-N 1 2 486.620 4.322 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013500391 526096420 /nfs/dbraw/zinc/09/64/20/526096420.db2.gz SFVVUAOOIGZPKR-UPVQGACJSA-N 1 2 464.614 4.316 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013500391 526096435 /nfs/dbraw/zinc/09/64/35/526096435.db2.gz SFVVUAOOIGZPKR-UPVQGACJSA-N 1 2 464.614 4.316 40 0 JIABLO O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000020485739 526704618 /nfs/dbraw/zinc/70/46/18/526704618.db2.gz JGNNVHTZUJNVNB-UHFFFAOYSA-N 1 2 480.977 4.037 40 0 JIABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000020490709 526743013 /nfs/dbraw/zinc/74/30/13/526743013.db2.gz QZDXCQVCJYPLGR-UHFFFAOYSA-N 1 2 466.950 4.257 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@H+](Cc2cc3cc(C)c(C)cc3[nH]c2=O)C2CCCC2)cc1 ZINC000000927240 553864237 /nfs/dbraw/zinc/86/42/37/553864237.db2.gz CIRKIWOOCCYGSA-UHFFFAOYSA-N 1 2 472.593 4.133 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@@H+](Cc2cc3cc(C)c(C)cc3[nH]c2=O)C2CCCC2)cc1 ZINC000000927240 553864238 /nfs/dbraw/zinc/86/42/38/553864238.db2.gz CIRKIWOOCCYGSA-UHFFFAOYSA-N 1 2 472.593 4.133 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494475 555404859 /nfs/dbraw/zinc/40/48/59/555404859.db2.gz OQJHVQBSYUQFSR-JOCHJYFZSA-N 1 2 488.592 4.460 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494475 555404863 /nfs/dbraw/zinc/40/48/63/555404863.db2.gz OQJHVQBSYUQFSR-JOCHJYFZSA-N 1 2 488.592 4.460 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494970 555406774 /nfs/dbraw/zinc/40/67/74/555406774.db2.gz QCKMFKGKSMXCTF-ZEQRLZLVSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494970 555406777 /nfs/dbraw/zinc/40/67/77/555406777.db2.gz QCKMFKGKSMXCTF-ZEQRLZLVSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495000 555406935 /nfs/dbraw/zinc/40/69/35/555406935.db2.gz LLKUXIIFVDUPNR-UKILVPOCSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495000 555406938 /nfs/dbraw/zinc/40/69/38/555406938.db2.gz LLKUXIIFVDUPNR-UKILVPOCSA-N 1 2 490.583 4.295 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498926 555426433 /nfs/dbraw/zinc/42/64/33/555426433.db2.gz DIGPMYPFNMYLOQ-AREMUKBSSA-N 1 2 488.636 4.486 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498926 555426437 /nfs/dbraw/zinc/42/64/37/555426437.db2.gz DIGPMYPFNMYLOQ-AREMUKBSSA-N 1 2 488.636 4.486 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](Cc3ccco3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc12 ZINC000013499178 555428887 /nfs/dbraw/zinc/42/88/87/555428887.db2.gz VFJCBYDHAGKPKL-WIOPSUGQSA-N 1 2 490.608 4.303 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](Cc3ccco3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc12 ZINC000013499178 555428890 /nfs/dbraw/zinc/42/88/90/555428890.db2.gz VFJCBYDHAGKPKL-WIOPSUGQSA-N 1 2 490.608 4.303 40 0 JIABLO CCC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500892 555445213 /nfs/dbraw/zinc/44/52/13/555445213.db2.gz HKSVBQKPLSSPTP-LADGPHEKSA-N 1 2 490.608 4.295 40 0 JIABLO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500892 555445214 /nfs/dbraw/zinc/44/52/14/555445214.db2.gz HKSVBQKPLSSPTP-LADGPHEKSA-N 1 2 490.608 4.295 40 0 JIABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2Cl)c1 ZINC000014155877 555714700 /nfs/dbraw/zinc/71/47/00/555714700.db2.gz LLOKSVDJOLGDOD-UHFFFAOYSA-N 1 2 484.021 4.407 40 0 JIABLO O=C1C[C@@H]([NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000015307177 555895728 /nfs/dbraw/zinc/89/57/28/555895728.db2.gz PZDSXESEXVQMSB-GOSISDBHSA-N 1 2 456.732 4.240 40 0 JIABLO Cc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022928503 555979469 /nfs/dbraw/zinc/97/94/69/555979469.db2.gz JXXCMZFWNVSAAB-SANMLTNESA-N 1 2 474.609 4.123 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1F)c1cccc(Cl)c1 ZINC000023510988 556076269 /nfs/dbraw/zinc/07/62/69/556076269.db2.gz JXKLZYRDHZTTOM-UHFFFAOYSA-N 1 2 487.984 4.238 40 0 JIABLO COc1ccc(C(=O)O[C@H](COCCC23CC4CC(CC(C4)C2)C3)C[NH+]2CCOCC2)cc1 ZINC000026781908 556262810 /nfs/dbraw/zinc/26/28/10/556262810.db2.gz FKUBCEIAPRCOMZ-IXDSBMHWSA-N 1 2 457.611 4.176 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)cc2c1 ZINC000019568109 556354950 /nfs/dbraw/zinc/35/49/50/556354950.db2.gz YYMFFNWKLCOYBH-RUZDIDTESA-N 1 2 454.578 4.394 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)cc2c1 ZINC000019568109 556354954 /nfs/dbraw/zinc/35/49/54/556354954.db2.gz YYMFFNWKLCOYBH-RUZDIDTESA-N 1 2 454.578 4.394 40 0 JIABLO O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000030865798 556383189 /nfs/dbraw/zinc/38/31/89/556383189.db2.gz UHMAPQPUWPJMHJ-UHFFFAOYSA-N 1 2 469.994 4.099 40 0 JIABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1Cl ZINC000019823337 556393308 /nfs/dbraw/zinc/39/33/08/556393308.db2.gz BYQFGWNMHJUZEX-LJQANCHMSA-N 1 2 499.080 4.260 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)[N@@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000033936878 569638121 /nfs/dbraw/zinc/63/81/21/569638121.db2.gz KUMZXQGWMGJMKJ-AVRWGWEMSA-N 1 2 456.594 4.195 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)[N@H+]3CCC[C@H](C)C3)c(=O)[nH]c2c1C ZINC000033936878 569638122 /nfs/dbraw/zinc/63/81/22/569638122.db2.gz KUMZXQGWMGJMKJ-AVRWGWEMSA-N 1 2 456.594 4.195 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000033937220 569638660 /nfs/dbraw/zinc/63/86/60/569638660.db2.gz XXCJCELGZPZZEU-WIOPSUGQSA-N 1 2 490.608 4.097 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000033937220 569638661 /nfs/dbraw/zinc/63/86/61/569638661.db2.gz XXCJCELGZPZZEU-WIOPSUGQSA-N 1 2 490.608 4.097 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000033937221 569638663 /nfs/dbraw/zinc/63/86/63/569638663.db2.gz XXCJCELGZPZZEU-RCZVLFRGSA-N 1 2 490.608 4.097 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000033937221 569638664 /nfs/dbraw/zinc/63/86/64/569638664.db2.gz XXCJCELGZPZZEU-RCZVLFRGSA-N 1 2 490.608 4.097 40 0 JIABLO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)C1 ZINC000216298793 569878166 /nfs/dbraw/zinc/87/81/66/569878166.db2.gz NFZKXAQPRSXCIT-QGZVFWFLSA-N 1 2 470.620 4.428 40 0 JIABLO C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)C1 ZINC000216298793 569878167 /nfs/dbraw/zinc/87/81/67/569878167.db2.gz NFZKXAQPRSXCIT-QGZVFWFLSA-N 1 2 470.620 4.428 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000222488001 569884727 /nfs/dbraw/zinc/88/47/27/569884727.db2.gz PYHODRSSOIBNIG-GYCJOSAFSA-N 1 2 460.557 4.140 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000222488001 569884728 /nfs/dbraw/zinc/88/47/28/569884728.db2.gz PYHODRSSOIBNIG-GYCJOSAFSA-N 1 2 460.557 4.140 40 0 JIABLO Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223135893 569900640 /nfs/dbraw/zinc/90/06/40/569900640.db2.gz SHQJVEWUNOTNHA-BJKOFHAPSA-N 1 2 480.659 4.439 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1CC[NH+]1CCOCC1 ZINC000223156157 569901400 /nfs/dbraw/zinc/90/14/00/569901400.db2.gz GJEYWIOEBDGIIH-PKTZIBPZSA-N 1 2 466.632 4.131 40 0 JIABLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1C1CCCC1 ZINC000223180225 569902341 /nfs/dbraw/zinc/90/23/41/569902341.db2.gz NTIBJGYDOMHOKI-RPBOFIJWSA-N 1 2 467.683 4.310 40 0 JIABLO Fc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223199649 569903191 /nfs/dbraw/zinc/90/31/91/569903191.db2.gz FJPYHWDHIQEOOD-RPWUZVMVSA-N 1 2 466.582 4.176 40 0 JIABLO Cc1c(C)n(-c2ccccc2)c(C)c1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223207084 569903434 /nfs/dbraw/zinc/90/34/34/569903434.db2.gz CSRUMWOBLDLPFX-RRPNLBNLSA-N 1 2 489.689 4.492 40 0 JIABLO CCOc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1COCc1ccccc1 ZINC000224751699 569955971 /nfs/dbraw/zinc/95/59/71/569955971.db2.gz JKYXMHLHVGYSSO-UHFFFAOYSA-N 1 2 488.584 4.489 40 0 JIABLO COc1cc(C[NH+]2CCN(C(=S)Nc3cccc(OC(F)(F)F)c3)CC2)cc(OC)c1OC ZINC000225224921 569983717 /nfs/dbraw/zinc/98/37/17/569983717.db2.gz RWKWDFZKZGHYPS-UHFFFAOYSA-N 1 2 485.528 4.126 40 0 JIABLO O=C(CCn1cc[nH+]c1)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 ZINC000257210747 570111321 /nfs/dbraw/zinc/11/13/21/570111321.db2.gz BVZZEYWTZURZOJ-VWLOTQADSA-N 1 2 473.017 4.017 40 0 JIABLO Cc1cccnc1C[N@@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 ZINC000257211750 570111535 /nfs/dbraw/zinc/11/15/35/570111535.db2.gz CAGOIOVHQYRSAW-RUZDIDTESA-N 1 2 458.002 4.096 40 0 JIABLO Cc1cccnc1C[N@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 ZINC000257211750 570111536 /nfs/dbraw/zinc/11/15/36/570111536.db2.gz CAGOIOVHQYRSAW-RUZDIDTESA-N 1 2 458.002 4.096 40 0 JIABLO CCc1[nH+]ccn1-c1ccc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(OC)cc4)o3)C2)cn1 ZINC000257219283 570113908 /nfs/dbraw/zinc/11/39/08/570113908.db2.gz DGHPKEOVRPAMOE-OAQYLSRUSA-N 1 2 471.561 4.437 40 0 JIABLO CNC(=O)c1cccc([C@H]2CN(C(C)=O)CC[N@@H+]2Cc2cc(-c3ccccc3)ccc2OC)c1 ZINC000257224610 570115405 /nfs/dbraw/zinc/11/54/05/570115405.db2.gz FCNUCHUSVPQTAZ-AREMUKBSSA-N 1 2 457.574 4.127 40 0 JIABLO CNC(=O)c1cccc([C@H]2CN(C(C)=O)CC[N@H+]2Cc2cc(-c3ccccc3)ccc2OC)c1 ZINC000257224610 570115407 /nfs/dbraw/zinc/11/54/07/570115407.db2.gz FCNUCHUSVPQTAZ-AREMUKBSSA-N 1 2 457.574 4.127 40 0 JIABLO C[C@]1(O)CC[N@H+](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C[C@@H]1Oc1cccc(F)c1 ZINC000257233635 570118172 /nfs/dbraw/zinc/11/81/72/570118172.db2.gz GQBISEPKCWYFFN-AHWVRZQESA-N 1 2 450.510 4.461 40 0 JIABLO C[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C[C@@H]1Oc1cccc(F)c1 ZINC000257233635 570118173 /nfs/dbraw/zinc/11/81/73/570118173.db2.gz GQBISEPKCWYFFN-AHWVRZQESA-N 1 2 450.510 4.461 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@H](Cc2cccc3cccnc32)C1 ZINC000257246844 570122176 /nfs/dbraw/zinc/12/21/76/570122176.db2.gz IWBHJUMKSCDRRR-JOCHJYFZSA-N 1 2 459.590 4.041 40 0 JIABLO CCN(C(=O)c1cccc(Nc2ncccn2)c1)[C@H]1CCOC2(CCN(c3cccc[nH+]3)CC2)C1 ZINC000257281019 570132972 /nfs/dbraw/zinc/13/29/72/570132972.db2.gz ONIBGFBHCXTGJG-QHCPKHFHSA-N 1 2 472.593 4.296 40 0 JIABLO Cc1cc2c(cc1C[N@@H+]1CCc3onc(Nc4cccc(C(F)(F)F)c4)c3C1)n(C)c(=O)n2C ZINC000257291693 570136156 /nfs/dbraw/zinc/13/61/56/570136156.db2.gz QIEWJWNRBSJQNF-UHFFFAOYSA-N 1 2 471.483 4.494 40 0 JIABLO Cc1cc2c(cc1C[N@H+]1CCc3onc(Nc4cccc(C(F)(F)F)c4)c3C1)n(C)c(=O)n2C ZINC000257291693 570136157 /nfs/dbraw/zinc/13/61/57/570136157.db2.gz QIEWJWNRBSJQNF-UHFFFAOYSA-N 1 2 471.483 4.494 40 0 JIABLO Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4ccccc4C[NH+]4CCOCC4)C3)n2)c1 ZINC000257313216 570142474 /nfs/dbraw/zinc/14/24/74/570142474.db2.gz URKWJSYEUCKJCY-HSZRJFAPSA-N 1 2 472.589 4.429 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@@H](Cc2ccc3ncccc3c2)CC1 ZINC000257322595 570145224 /nfs/dbraw/zinc/14/52/24/570145224.db2.gz WGPVMNHSZPGWST-HSZRJFAPSA-N 1 2 473.617 4.431 40 0 JIABLO Cc1nn(C)c(C)c1NC(=O)C[N@@H+]1CCCC[C@@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 ZINC000257340552 570150515 /nfs/dbraw/zinc/15/05/15/570150515.db2.gz ZGRGPWWGUZFHIA-LJQANCHMSA-N 1 2 487.530 4.261 40 0 JIABLO Cc1nn(C)c(C)c1NC(=O)C[N@H+]1CCCC[C@@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 ZINC000257340552 570150516 /nfs/dbraw/zinc/15/05/16/570150516.db2.gz ZGRGPWWGUZFHIA-LJQANCHMSA-N 1 2 487.530 4.261 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3F)c(OC)c2)N2NC=NC2=[NH+]1 ZINC000409176500 570157065 /nfs/dbraw/zinc/15/70/65/570157065.db2.gz PLBQMYOAXLAITO-HSZRJFAPSA-N 1 2 466.513 4.290 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3F)c(OC)c2)N2NC=[NH+]C2=N1 ZINC000409176500 570157067 /nfs/dbraw/zinc/15/70/67/570157067.db2.gz PLBQMYOAXLAITO-HSZRJFAPSA-N 1 2 466.513 4.290 40 0 JIABLO CCCOc1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCCC)n[n+]32)cc1 ZINC000261363103 570167860 /nfs/dbraw/zinc/16/78/60/570167860.db2.gz GBAVBHTXJRXSIP-QHCPKHFHSA-O 1 2 451.572 4.341 40 0 JIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc(OC2CCCC2)c1 ZINC000261363552 570168005 /nfs/dbraw/zinc/16/80/05/570168005.db2.gz HLVTYIRDOYNDJS-XMMPIXPASA-O 1 2 463.583 4.484 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1OC(C)=O ZINC000261363560 570168148 /nfs/dbraw/zinc/16/81/48/570168148.db2.gz HNBOSFJWWIPKNX-XMMPIXPASA-O 1 2 479.582 4.258 40 0 JIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(OC)c(OC)cc1Cl ZINC000261364036 570168336 /nfs/dbraw/zinc/16/83/36/570168336.db2.gz ZFJOFRAJWZWUFM-QFIPXVFZSA-O 1 2 487.989 4.223 40 0 JIABLO CCNc1nc(Nc2ccc(N3CCOCC3)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328965615 570179702 /nfs/dbraw/zinc/17/97/02/570179702.db2.gz CENRPFCWCSTYQQ-UHFFFAOYSA-N 1 2 459.472 5.054 40 0 JIABLO CC(C)[C@H](CO)Nc1nc(Nc2ccc(I)cc2Cl)cc(C2CC2)[nH+]1 ZINC000328972615 570180156 /nfs/dbraw/zinc/18/01/56/570180156.db2.gz DVWNDKTZCTVJBK-INIZCTEOSA-N 1 2 472.758 4.784 40 0 JIABLO C[C@@H](CO)Nc1nc(NCc2ccc(Br)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329001410 570181080 /nfs/dbraw/zinc/18/10/80/570181080.db2.gz KEDMZWSWDOAKIB-ZDUSSCGKSA-N 1 2 497.315 4.053 40 0 JIABLO OCCCNc1nc(Nc2ccc(F)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329025716 570182190 /nfs/dbraw/zinc/18/21/90/570182190.db2.gz PIDHBVHAGYMIKP-UHFFFAOYSA-N 1 2 456.827 4.216 40 0 JIABLO CNc1nc(NCc2ccc(Br)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329066133 570183538 /nfs/dbraw/zinc/18/35/38/570183538.db2.gz XXHQTDFPKJRCCG-UHFFFAOYSA-N 1 2 453.262 4.302 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374367 194108717 /nfs/dbraw/zinc/10/87/17/194108717.db2.gz PJFKNNJGHVJRNQ-OAQYLSRUSA-N 1 2 466.611 4.493 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374367 194108719 /nfs/dbraw/zinc/10/87/19/194108719.db2.gz PJFKNNJGHVJRNQ-OAQYLSRUSA-N 1 2 466.611 4.493 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000012711282 195095248 /nfs/dbraw/zinc/09/52/48/195095248.db2.gz OZJDBTSLXHTMKA-NSYGIPOTSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000012711282 195095250 /nfs/dbraw/zinc/09/52/50/195095250.db2.gz OZJDBTSLXHTMKA-NSYGIPOTSA-N 1 2 472.593 4.010 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](Cc3ccc(C)cc3)[C@@H](CC)c3nnnn3CCOC)cc2c1 ZINC000057640658 195354109 /nfs/dbraw/zinc/35/41/09/195354109.db2.gz VBBDABMSEDKIAL-VWLOTQADSA-N 1 2 474.609 4.185 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](Cc3ccc(C)cc3)[C@@H](CC)c3nnnn3CCOC)cc2c1 ZINC000057640658 195354110 /nfs/dbraw/zinc/35/41/10/195354110.db2.gz VBBDABMSEDKIAL-VWLOTQADSA-N 1 2 474.609 4.185 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057640715 195354789 /nfs/dbraw/zinc/35/47/89/195354789.db2.gz GQCGWNFVIOHZSH-JTHBVZDNSA-N 1 2 450.587 4.070 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057640715 195354791 /nfs/dbraw/zinc/35/47/91/195354791.db2.gz GQCGWNFVIOHZSH-JTHBVZDNSA-N 1 2 450.587 4.070 40 0 JIABLO CC[C@H](c1nnnn1C1CCCCC1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057640964 195355182 /nfs/dbraw/zinc/35/51/82/195355182.db2.gz UFTOEFQLKKNQSV-LADGPHEKSA-N 1 2 480.613 4.161 40 0 JIABLO CC[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057640964 195355184 /nfs/dbraw/zinc/35/51/84/195355184.db2.gz UFTOEFQLKKNQSV-LADGPHEKSA-N 1 2 480.613 4.161 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057642083 195356182 /nfs/dbraw/zinc/35/61/82/195356182.db2.gz KNXIJXUBGUTMIC-LOSJGSFVSA-N 1 2 486.620 4.312 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057642083 195356184 /nfs/dbraw/zinc/35/61/84/195356184.db2.gz KNXIJXUBGUTMIC-LOSJGSFVSA-N 1 2 486.620 4.312 40 0 JIABLO CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)n1C ZINC000006195075 521391765 /nfs/dbraw/zinc/39/17/65/521391765.db2.gz HJSJRRPGUYVEJD-UHFFFAOYSA-N 1 2 498.634 4.062 40 0 JIABLO CCc1cccc(CC)c1NC(=O)C[NH+]1CCC(NC(=O)c2ccccc2Br)CC1 ZINC000013562891 524067611 /nfs/dbraw/zinc/06/76/11/524067611.db2.gz OTIGGAKGNDEVBM-UHFFFAOYSA-N 1 2 472.427 4.407 40 0 JIABLO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cccc(C[NH+]3CCOCC3)c2)cc1 ZINC000022526530 524303765 /nfs/dbraw/zinc/30/37/65/524303765.db2.gz OLUVSTYTORNUTJ-UHFFFAOYSA-N 1 2 479.602 4.189 40 0 JIABLO Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(=O)(=O)c1ccccc1 ZINC000020485877 524729515 /nfs/dbraw/zinc/72/95/15/524729515.db2.gz TXZVQSLGZYQSMO-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO Cc1cccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 ZINC000013500385 524972374 /nfs/dbraw/zinc/97/23/74/524972374.db2.gz YITIWUPQXKKOQV-AHWVRZQESA-N 1 2 486.620 4.250 40 0 JIABLO Cc1cccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 ZINC000013500385 524972388 /nfs/dbraw/zinc/97/23/88/524972388.db2.gz YITIWUPQXKKOQV-AHWVRZQESA-N 1 2 486.620 4.250 40 0 JIABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000020488437 526741228 /nfs/dbraw/zinc/74/12/28/526741228.db2.gz POOFYYYSLYKJDV-UHFFFAOYSA-N 1 2 466.950 4.257 40 0 JIABLO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000000874730 553811633 /nfs/dbraw/zinc/81/16/33/553811633.db2.gz PFBKNTCTSVEUSX-UHFFFAOYSA-N 1 2 494.661 4.075 40 0 JIABLO Cc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c(C)c1 ZINC000000885001 553823671 /nfs/dbraw/zinc/82/36/71/553823671.db2.gz RGAWJESSTPOHBT-UHFFFAOYSA-N 1 2 478.662 4.293 40 0 JIABLO CCc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000000894934 553830890 /nfs/dbraw/zinc/83/08/90/553830890.db2.gz BZTPOOUPQFJGFE-UHFFFAOYSA-N 1 2 478.662 4.239 40 0 JIABLO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000009205478 554974890 /nfs/dbraw/zinc/97/48/90/554974890.db2.gz VZXWLBJWOQBOSB-GVDBMIGSSA-N 1 2 453.587 4.487 40 0 JIABLO Cc1cccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c12 ZINC000013494284 555403828 /nfs/dbraw/zinc/40/38/28/555403828.db2.gz VWHWDUMHPJXCCC-UHFFFAOYSA-N 1 2 478.600 4.311 40 0 JIABLO Cc1cccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c12 ZINC000013494284 555403832 /nfs/dbraw/zinc/40/38/32/555403832.db2.gz VWHWDUMHPJXCCC-UHFFFAOYSA-N 1 2 478.600 4.311 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498639 555423032 /nfs/dbraw/zinc/42/30/32/555423032.db2.gz VECCMFGJZQYFIU-ZCYQVOJMSA-N 1 2 494.640 4.407 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498639 555423035 /nfs/dbraw/zinc/42/30/35/555423035.db2.gz VECCMFGJZQYFIU-ZCYQVOJMSA-N 1 2 494.640 4.407 40 0 JIABLO Cc1cc(C)c2cc(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498998 555426837 /nfs/dbraw/zinc/42/68/37/555426837.db2.gz QKQYIDIPHIKRSI-NZQKXSOJSA-N 1 2 466.630 4.265 40 0 JIABLO Cc1cc(C)c2cc(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498998 555426841 /nfs/dbraw/zinc/42/68/41/555426841.db2.gz QKQYIDIPHIKRSI-NZQKXSOJSA-N 1 2 466.630 4.265 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1cccs1)Cc1cc2cc(CC)ccc2[nH]c1=O ZINC000013499259 555429629 /nfs/dbraw/zinc/42/96/29/555429629.db2.gz JCNKBDXWCQPVME-HSZRJFAPSA-N 1 2 480.638 4.329 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cccs1)Cc1cc2cc(CC)ccc2[nH]c1=O ZINC000013499259 555429631 /nfs/dbraw/zinc/42/96/31/555429631.db2.gz JCNKBDXWCQPVME-HSZRJFAPSA-N 1 2 480.638 4.329 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013499338 555430942 /nfs/dbraw/zinc/43/09/42/555430942.db2.gz NJEKYLBIISHMCQ-QFIPXVFZSA-N 1 2 466.611 4.075 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013499338 555430944 /nfs/dbraw/zinc/43/09/44/555430944.db2.gz NJEKYLBIISHMCQ-QFIPXVFZSA-N 1 2 466.611 4.075 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499434 555431198 /nfs/dbraw/zinc/43/11/98/555431198.db2.gz HQENXTPNTOTHKF-GMAHTHKFSA-N 1 2 466.630 4.409 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499434 555431201 /nfs/dbraw/zinc/43/12/01/555431201.db2.gz HQENXTPNTOTHKF-GMAHTHKFSA-N 1 2 466.630 4.409 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500733 555443399 /nfs/dbraw/zinc/44/33/99/555443399.db2.gz OFBYNTIUXQTIGF-VXKWHMMOSA-N 1 2 466.630 4.409 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500733 555443402 /nfs/dbraw/zinc/44/34/02/555443402.db2.gz OFBYNTIUXQTIGF-VXKWHMMOSA-N 1 2 466.630 4.409 40 0 JIABLO Cc1sc(NC(=O)C[NH+]2CCCCC2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 ZINC000013564964 555500638 /nfs/dbraw/zinc/50/06/38/555500638.db2.gz CXQYFFXFWQSBPH-UHFFFAOYSA-N 1 2 496.658 4.294 40 0 JIABLO Cc1sc(NC(=O)C[N@@H+]2CCc3ccccc3C2)nc1-c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000013565787 555502899 /nfs/dbraw/zinc/50/28/99/555502899.db2.gz SAYBZTMDTZSQOY-UHFFFAOYSA-N 1 2 472.614 4.414 40 0 JIABLO Cc1sc(NC(=O)C[N@H+]2CCc3ccccc3C2)nc1-c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000013565787 555502900 /nfs/dbraw/zinc/50/29/00/555502900.db2.gz SAYBZTMDTZSQOY-UHFFFAOYSA-N 1 2 472.614 4.414 40 0 JIABLO O=C(c1ccc(CCc2ccccc2)cc1)[C@H]([C@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000022026547 555864186 /nfs/dbraw/zinc/86/41/86/555864186.db2.gz AMJDKHNECSTASD-KYJUHHDHSA-N 1 2 484.640 4.429 40 0 JIABLO COc1ccccc1C[NH+]1CCN([C@H](c2nnnn2Cc2cccs2)c2ccc(C)cc2)CC1 ZINC000022929757 555982330 /nfs/dbraw/zinc/98/23/30/555982330.db2.gz NQTCFXLDIKHEHS-VWLOTQADSA-N 1 2 474.634 4.007 40 0 JIABLO COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)[N@@H+](C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 ZINC000013058685 556254173 /nfs/dbraw/zinc/25/41/73/556254173.db2.gz XNKGFLZXLXPLSX-AICRDVKUSA-N 1 2 479.573 4.355 40 0 JIABLO COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)[N@H+](C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 ZINC000013058685 556254175 /nfs/dbraw/zinc/25/41/75/556254175.db2.gz XNKGFLZXLXPLSX-AICRDVKUSA-N 1 2 479.573 4.355 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1C ZINC000019234207 556336341 /nfs/dbraw/zinc/33/63/41/556336341.db2.gz NUTAHEQEUCTOID-RUZDIDTESA-N 1 2 454.578 4.394 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1C ZINC000019234207 556336345 /nfs/dbraw/zinc/33/63/45/556336345.db2.gz NUTAHEQEUCTOID-RUZDIDTESA-N 1 2 454.578 4.394 40 0 JIABLO O=S1(=O)C[C@H]2[NH+]=C(SCc3ccc(Br)cc3)N(Cc3ccc(Cl)cc3)[C@@H]2C1 ZINC000032508715 556443586 /nfs/dbraw/zinc/44/35/86/556443586.db2.gz IRRVRGIHKKMYPJ-QZTJIDSGSA-N 1 2 485.856 4.373 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937081 569638364 /nfs/dbraw/zinc/63/83/64/569638364.db2.gz KKDKNCYWJLNQPH-RPWUZVMVSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937081 569638366 /nfs/dbraw/zinc/63/83/66/569638366.db2.gz KKDKNCYWJLNQPH-RPWUZVMVSA-N 1 2 472.593 4.156 40 0 JIABLO Cc1ccc2cc(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C ZINC000033937258 569638631 /nfs/dbraw/zinc/63/86/31/569638631.db2.gz DUDJQILKWMQZMJ-RCZVLFRGSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1ccc2cc(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C ZINC000033937258 569638632 /nfs/dbraw/zinc/63/86/32/569638632.db2.gz DUDJQILKWMQZMJ-RCZVLFRGSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)ccc1Cl ZINC000223155055 569901388 /nfs/dbraw/zinc/90/13/88/569901388.db2.gz BNKLFZUDBQEDDK-RPWUZVMVSA-N 1 2 482.053 4.139 40 0 JIABLO Cc1c(C)n(-c2ccccc2)c(C)c1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223164195 569901664 /nfs/dbraw/zinc/90/16/64/569901664.db2.gz YCPVDPAMMHQUAU-CLJLJLNGSA-N 1 2 475.662 4.102 40 0 JIABLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1Cc1ccccc1 ZINC000223181410 569902379 /nfs/dbraw/zinc/90/23/79/569902379.db2.gz KKGMRVAQABXTPR-SVBPBHIXSA-N 1 2 489.689 4.243 40 0 JIABLO Fc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223199777 569903204 /nfs/dbraw/zinc/90/32/04/569903204.db2.gz FJPYHWDHIQEOOD-ZEQRLZLVSA-N 1 2 466.582 4.176 40 0 JIABLO CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223200749 569903276 /nfs/dbraw/zinc/90/32/76/569903276.db2.gz AHFVQSOWWHWRPN-IZZNHLLZSA-N 1 2 492.645 4.435 40 0 JIABLO CSc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)cc1C(=O)N1CCCC1 ZINC000224963816 569965451 /nfs/dbraw/zinc/96/54/51/569965451.db2.gz YLHQDTGTSYSNQS-UHFFFAOYSA-N 1 2 459.637 4.436 40 0 JIABLO CCC(=O)N1CCc2cc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc21 ZINC000225751715 570020133 /nfs/dbraw/zinc/02/01/33/570020133.db2.gz OFJHBUWAXQUYAJ-UHFFFAOYSA-N 1 2 489.641 4.082 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@@H](Cc2cncc3ccccc32)CC1 ZINC000257213938 570112269 /nfs/dbraw/zinc/11/22/69/570112269.db2.gz CJUAHDGIMBSGCV-HSZRJFAPSA-N 1 2 473.617 4.431 40 0 JIABLO Cc1cc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4ccc5n[nH]cc5c4)C3)c2)nc(C)[nH+]1 ZINC000257219853 570114056 /nfs/dbraw/zinc/11/40/56/570114056.db2.gz DIMAKARTWXOTQV-HXUWFJFHSA-N 1 2 456.550 4.045 40 0 JIABLO COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)C[N@H+](C)Cc3ccccc3F)C2)o1 ZINC000257249145 570122903 /nfs/dbraw/zinc/12/29/03/570122903.db2.gz JGZSXBSTUHGWMI-OAQYLSRUSA-N 1 2 451.542 4.251 40 0 JIABLO COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)C[N@@H+](C)Cc3ccccc3F)C2)o1 ZINC000257249145 570122905 /nfs/dbraw/zinc/12/29/05/570122905.db2.gz JGZSXBSTUHGWMI-OAQYLSRUSA-N 1 2 451.542 4.251 40 0 JIABLO NC(=O)c1cccc(-c2cccc([C@@H]3CCCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)C3)n2)c1 ZINC000257271197 570129886 /nfs/dbraw/zinc/12/98/86/570129886.db2.gz MXGLEHTVTIZNGQ-XMMPIXPASA-N 1 2 465.557 4.112 40 0 JIABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2ccc3c(c2)OCCCO3)C[C@@H]1Oc1ccccc1 ZINC000257300593 570138677 /nfs/dbraw/zinc/13/86/77/570138677.db2.gz RUXVOHDDVJODPQ-BDYUSTAISA-N 1 2 468.594 4.251 40 0 JIABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc3c(c2)OCCCO3)C[C@@H]1Oc1ccccc1 ZINC000257300593 570138678 /nfs/dbraw/zinc/13/86/78/570138678.db2.gz RUXVOHDDVJODPQ-BDYUSTAISA-N 1 2 468.594 4.251 40 0 JIABLO Cc1c(NC(=O)C[N@H+]2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)cnn1C ZINC000257306746 570140449 /nfs/dbraw/zinc/14/04/49/570140449.db2.gz SVQTUCFZLYWTJK-OAQYLSRUSA-N 1 2 468.005 4.071 40 0 JIABLO Cc1c(NC(=O)C[N@@H+]2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)cnn1C ZINC000257306746 570140450 /nfs/dbraw/zinc/14/04/50/570140450.db2.gz SVQTUCFZLYWTJK-OAQYLSRUSA-N 1 2 468.005 4.071 40 0 JIABLO Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3cccc(Cn4cc[nH+]c4)c3)n2)nc1 ZINC000257308801 570141001 /nfs/dbraw/zinc/14/10/01/570141001.db2.gz TYDQDDOLOXAKNK-DEOSSOPVSA-N 1 2 466.545 4.259 40 0 JIABLO COc1ccc(Oc2cccc([C@@H]3CN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)CCO3)n2)cc1 ZINC000257320262 570144524 /nfs/dbraw/zinc/14/45/24/570144524.db2.gz VVZDHCYUIBTXSE-VWLOTQADSA-N 1 2 470.529 4.341 40 0 JIABLO CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)CC2CCN(c3ncccn3)CC2)n1 ZINC000257337309 570149591 /nfs/dbraw/zinc/14/95/91/570149591.db2.gz YSGUKEDBUDMEFJ-JOCHJYFZSA-N 1 2 459.598 4.151 40 0 JIABLO Cc1nc(-c2cccc(NC(=O)C[N@@H+]3CC[C@H](Oc4cccc(F)c4)[C@@](C)(O)C3)c2)cs1 ZINC000257339494 570150219 /nfs/dbraw/zinc/15/02/19/570150219.db2.gz ZBZDLDIPWSGICE-UPVQGACJSA-N 1 2 455.555 4.100 40 0 JIABLO Cc1nc(-c2cccc(NC(=O)C[N@H+]3CC[C@H](Oc4cccc(F)c4)[C@@](C)(O)C3)c2)cs1 ZINC000257339494 570150220 /nfs/dbraw/zinc/15/02/20/570150220.db2.gz ZBZDLDIPWSGICE-UPVQGACJSA-N 1 2 455.555 4.100 40 0 JIABLO CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)[C@@H]3C[C@H]21 ZINC000257340730 570150540 /nfs/dbraw/zinc/15/05/40/570150540.db2.gz ZHIBOXHOMVBRJY-KOVSNXQUSA-N 1 2 459.546 4.169 40 0 JIABLO COc1cc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccc(C)cc4)n[n+]32)cc(OC)c1O ZINC000261363114 570167889 /nfs/dbraw/zinc/16/78/89/570167889.db2.gz GCVGUZLVOVPIDY-XMMPIXPASA-O 1 2 489.577 4.433 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C(=O)OC)cc1 ZINC000261365654 570169183 /nfs/dbraw/zinc/16/91/83/570169183.db2.gz UKQZPCHCVJUPTM-QHCPKHFHSA-O 1 2 479.582 4.119 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C(=O)OC)cc1 ZINC000261365653 570169269 /nfs/dbraw/zinc/16/92/69/570169269.db2.gz UKQZPCHCVJUPTM-HSZRJFAPSA-O 1 2 479.582 4.119 40 0 JIABLO COc1ccc([C@H]2N(C(=O)c3ccccc3)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1OC ZINC000261366271 570169500 /nfs/dbraw/zinc/16/95/00/570169500.db2.gz YLEVMRPBZURRDH-DEOSSOPVSA-O 1 2 487.561 4.083 40 0 JIABLO C[C@H](CO)Nc1nc(NCc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328989681 570180834 /nfs/dbraw/zinc/18/08/34/570180834.db2.gz ILGQWBZCLDLLBA-CYBMUJFWSA-N 1 2 497.315 4.053 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)[NH+]3CCC(C)CC3)cc2c1 ZINC000001382279 194113385 /nfs/dbraw/zinc/11/33/85/194113385.db2.gz UPLNCQSPODPTPI-VWLOTQADSA-N 1 2 456.594 4.141 40 0 JIABLO O=C1CS[C@@]2(c3ccccc3N(C[NH+]3CCCCC3)C2=O)N1c1cccc(C(F)(F)F)c1 ZINC000003669478 194357614 /nfs/dbraw/zinc/35/76/14/194357614.db2.gz JLNYIXZDUFJPFE-JOCHJYFZSA-N 1 2 461.509 4.428 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057640959 195355204 /nfs/dbraw/zinc/35/52/04/195355204.db2.gz UFTOEFQLKKNQSV-UPVQGACJSA-N 1 2 480.613 4.161 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057640959 195355206 /nfs/dbraw/zinc/35/52/06/195355206.db2.gz UFTOEFQLKKNQSV-UPVQGACJSA-N 1 2 480.613 4.161 40 0 JIABLO O=C(c1ccccc1)[C@@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)[N@H+]2CCC[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000102812157 130314752 /nfs/dbraw/zinc/31/47/52/130314752.db2.gz QUGCUCOKYHBCCE-OEZPAIJMSA-N 1 2 483.955 4.355 40 0 JIABLO O=C(c1ccccc1)[C@@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)[N@@H+]2CCC[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000102812157 130314755 /nfs/dbraw/zinc/31/47/55/130314755.db2.gz QUGCUCOKYHBCCE-OEZPAIJMSA-N 1 2 483.955 4.355 40 0 JIABLO O=C1Nc2ccccc2[C@]12C(=C(O)c1ccccc1)[C@@]1(C(=O)Nc3ccc(Cl)cc31)[N@H+]1CCC[C@@H]12 ZINC000102812157 130314759 /nfs/dbraw/zinc/31/47/59/130314759.db2.gz QUGCUCOKYHBCCE-OEZPAIJMSA-N 1 2 483.955 4.355 40 0 JIABLO O=C1Nc2ccccc2[C@]12C(=C(O)c1ccccc1)[C@@]1(C(=O)Nc3ccc(Cl)cc31)[N@@H+]1CCC[C@@H]12 ZINC000102812157 130314762 /nfs/dbraw/zinc/31/47/62/130314762.db2.gz QUGCUCOKYHBCCE-OEZPAIJMSA-N 1 2 483.955 4.355 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196944 521284774 /nfs/dbraw/zinc/28/47/74/521284774.db2.gz PCEXAIGTHGXQNR-GAJHUEQPSA-N 1 2 450.587 4.240 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006196944 521284780 /nfs/dbraw/zinc/28/47/80/521284780.db2.gz PCEXAIGTHGXQNR-GAJHUEQPSA-N 1 2 450.587 4.240 40 0 JIABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495447 522981842 /nfs/dbraw/zinc/98/18/42/522981842.db2.gz UVFHVAVAUPLECC-LOSJGSFVSA-N 1 2 486.620 4.198 40 0 JIABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495447 522981848 /nfs/dbraw/zinc/98/18/48/522981848.db2.gz UVFHVAVAUPLECC-LOSJGSFVSA-N 1 2 486.620 4.198 40 0 JIABLO C[N@@H+]1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 ZINC000020464114 524010610 /nfs/dbraw/zinc/01/06/10/524010610.db2.gz HOWFZPPDEFPQNN-RDJZCZTQSA-N 1 2 453.465 4.012 40 0 biogenic,in-vitro JIABLO C[N@H+]1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 ZINC000020464114 524010613 /nfs/dbraw/zinc/01/06/13/524010613.db2.gz HOWFZPPDEFPQNN-RDJZCZTQSA-N 1 2 453.465 4.012 40 0 biogenic,in-vitro JIABLO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1)c1cccc(Cl)c1 ZINC000020491378 525155855 /nfs/dbraw/zinc/15/58/55/525155855.db2.gz MLUDARWHKWVIAF-UHFFFAOYSA-N 1 2 495.004 4.422 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2cc(C)ccc2C)cc1 ZINC000022430413 525505998 /nfs/dbraw/zinc/50/59/98/525505998.db2.gz ZBZZTVWMPHZHDJ-UHFFFAOYSA-N 1 2 488.613 4.309 40 0 JIABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000020451315 526650184 /nfs/dbraw/zinc/65/01/84/526650184.db2.gz WXLIERBEOHEQHG-UHFFFAOYSA-N 1 2 466.950 4.257 40 0 JIABLO O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1cc[nH+]c1 ZINC000020489670 526702758 /nfs/dbraw/zinc/70/27/58/526702758.db2.gz WXTUETRIRSSQKI-UHFFFAOYSA-N 1 2 498.967 4.177 40 0 JIABLO O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000044844189 526705270 /nfs/dbraw/zinc/70/52/70/526705270.db2.gz ZOUSCKBBTHVKNF-UHFFFAOYSA-N 1 2 480.977 4.037 40 0 JIABLO Cc1ccc(C)c(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1 ZINC000000920079 553852294 /nfs/dbraw/zinc/85/22/94/553852294.db2.gz NYONAUFSFPGNHR-UHFFFAOYSA-N 1 2 478.662 4.293 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](c1ccc2ncccc2c1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000001346100 553954903 /nfs/dbraw/zinc/95/49/03/553954903.db2.gz FVELJRWQKZGUKN-AREMUKBSSA-N 1 2 485.636 4.282 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006301931 554530298 /nfs/dbraw/zinc/53/02/98/554530298.db2.gz UEQQSDBYQJVEOK-RUZDIDTESA-N 1 2 472.593 4.010 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495453 555407663 /nfs/dbraw/zinc/40/76/63/555407663.db2.gz ODNOZADXVRXTOZ-UNMCSNQZSA-N 1 2 452.603 4.100 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495453 555407666 /nfs/dbraw/zinc/40/76/66/555407666.db2.gz ODNOZADXVRXTOZ-UNMCSNQZSA-N 1 2 452.603 4.100 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498592 555422384 /nfs/dbraw/zinc/42/23/84/555422384.db2.gz ZTGKCRAGRXCLQT-DEOSSOPVSA-N 1 2 478.572 4.008 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498592 555422386 /nfs/dbraw/zinc/42/23/86/555422386.db2.gz ZTGKCRAGRXCLQT-DEOSSOPVSA-N 1 2 478.572 4.008 40 0 JIABLO COc1ccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498722 555423863 /nfs/dbraw/zinc/42/38/63/555423863.db2.gz ZBFSQKYNNKNOPS-UPVQGACJSA-N 1 2 480.613 4.017 40 0 JIABLO COc1ccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498722 555423866 /nfs/dbraw/zinc/42/38/66/555423866.db2.gz ZBFSQKYNNKNOPS-UPVQGACJSA-N 1 2 480.613 4.017 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499513 555432200 /nfs/dbraw/zinc/43/22/00/555432200.db2.gz CYGIMVHHWSTIGG-XMMPIXPASA-N 1 2 466.630 4.362 40 0 JIABLO CCC[C@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499513 555432203 /nfs/dbraw/zinc/43/22/03/555432203.db2.gz CYGIMVHHWSTIGG-XMMPIXPASA-N 1 2 466.630 4.362 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499532 555432665 /nfs/dbraw/zinc/43/26/65/555432665.db2.gz REOGVPMJBUQCBM-VWLOTQADSA-N 1 2 474.609 4.321 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499532 555432667 /nfs/dbraw/zinc/43/26/67/555432667.db2.gz REOGVPMJBUQCBM-VWLOTQADSA-N 1 2 474.609 4.321 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500867 555444709 /nfs/dbraw/zinc/44/47/09/555444709.db2.gz KLUUJUPDBBDJRD-VXKWHMMOSA-N 1 2 466.630 4.491 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500867 555444712 /nfs/dbraw/zinc/44/47/12/555444712.db2.gz KLUUJUPDBBDJRD-VXKWHMMOSA-N 1 2 466.630 4.491 40 0 JIABLO Cc1cccc(N2CC[NH+]([C@H](c3nnnn3C(C)(C)C)c3cc4ccc(C)c(C)c4[nH]c3=O)CC2)c1C ZINC000019973043 555575052 /nfs/dbraw/zinc/57/50/52/555575052.db2.gz MTBNELULFCJAAM-SANMLTNESA-N 1 2 499.663 4.415 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccc(F)cc1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000020079987 555629134 /nfs/dbraw/zinc/62/91/34/555629134.db2.gz OPCACFONSGQUKC-SANMLTNESA-N 1 2 498.562 4.322 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccc(F)cc1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000020079987 555629136 /nfs/dbraw/zinc/62/91/36/555629136.db2.gz OPCACFONSGQUKC-SANMLTNESA-N 1 2 498.562 4.322 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499554 556349038 /nfs/dbraw/zinc/34/90/38/556349038.db2.gz PWDNPHSTKGXZJT-XMMPIXPASA-N 1 2 456.594 4.424 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499554 556349040 /nfs/dbraw/zinc/34/90/40/556349040.db2.gz PWDNPHSTKGXZJT-XMMPIXPASA-N 1 2 456.594 4.424 40 0 JIABLO COc1ccc(NC(=O)N2CCC(O)(c3csc(C[N@@H+]4CCc5ccccc5C4)n3)CC2)cc1 ZINC000225474398 560043030 /nfs/dbraw/zinc/04/30/30/560043030.db2.gz GXRDEOPCJJBQJO-UHFFFAOYSA-N 1 2 478.618 4.226 40 0 biogenic,in-vitro JIABLO COc1ccc(NC(=O)N2CCC(O)(c3csc(C[N@H+]4CCc5ccccc5C4)n3)CC2)cc1 ZINC000225474398 560043032 /nfs/dbraw/zinc/04/30/32/560043032.db2.gz GXRDEOPCJJBQJO-UHFFFAOYSA-N 1 2 478.618 4.226 40 0 biogenic,in-vitro JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937087 569638466 /nfs/dbraw/zinc/63/84/66/569638466.db2.gz UFTGYIDSTHNUTN-RPBOFIJWSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937087 569638467 /nfs/dbraw/zinc/63/84/67/569638467.db2.gz UFTGYIDSTHNUTN-RPBOFIJWSA-N 1 2 486.620 4.464 40 0 JIABLO Cc1cc2cc(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C ZINC000033937250 569638619 /nfs/dbraw/zinc/63/86/19/569638619.db2.gz WFJHAMXTTOTGIE-RCZVLFRGSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cc2cc(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C ZINC000033937250 569638620 /nfs/dbraw/zinc/63/86/20/569638620.db2.gz WFJHAMXTTOTGIE-RCZVLFRGSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cnc2c(-c3ccc(Br)cc3)cnn21 ZINC000038829621 569808448 /nfs/dbraw/zinc/80/84/48/569808448.db2.gz RSQGTJFBXJOVPT-UHFFFAOYSA-N 1 2 490.405 4.425 40 0 JIABLO Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223135830 569900658 /nfs/dbraw/zinc/90/06/58/569900658.db2.gz SHQJVEWUNOTNHA-RPWUZVMVSA-N 1 2 480.659 4.439 40 0 JIABLO Cc1c(C)n(-c2ccccc2)c(C)c1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223164254 569901612 /nfs/dbraw/zinc/90/16/12/569901612.db2.gz YCPVDPAMMHQUAU-FTJBHMTQSA-N 1 2 475.662 4.102 40 0 JIABLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1C1CCCC1 ZINC000223180358 569902348 /nfs/dbraw/zinc/90/23/48/569902348.db2.gz NTIBJGYDOMHOKI-DQEYMECFSA-N 1 2 467.683 4.310 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1CCC[NH+]1CCOCC1 ZINC000223193048 569902848 /nfs/dbraw/zinc/90/28/48/569902848.db2.gz XUSWODQHEFFBFS-BJKOFHAPSA-N 1 2 453.656 4.083 40 0 JIABLO Cc1c(C)n(-c2ccccc2)c(C)c1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223207143 569903481 /nfs/dbraw/zinc/90/34/81/569903481.db2.gz CSRUMWOBLDLPFX-SVBPBHIXSA-N 1 2 489.689 4.492 40 0 JIABLO O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408625178 569980053 /nfs/dbraw/zinc/98/00/53/569980053.db2.gz XEPIQXODSCWJQC-JXMROGBWSA-N 1 2 499.652 4.007 40 0 JIABLO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCOCC4)cc3)cc2)cc1C ZINC000408920243 570076824 /nfs/dbraw/zinc/07/68/24/570076824.db2.gz CSTMPJGNHBJCOO-UHFFFAOYSA-N 1 2 479.602 4.189 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500292 570101404 /nfs/dbraw/zinc/10/14/04/570101404.db2.gz AHFUGTPDJLAUKX-FYYLOGMGSA-N 1 2 466.586 4.183 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500292 570101405 /nfs/dbraw/zinc/10/14/05/570101405.db2.gz AHFUGTPDJLAUKX-FYYLOGMGSA-N 1 2 466.586 4.183 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500453 570102009 /nfs/dbraw/zinc/10/20/09/570102009.db2.gz OTPUNYOKLNZLCX-IRLDBZIGSA-N 1 2 468.602 4.213 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500453 570102010 /nfs/dbraw/zinc/10/20/10/570102010.db2.gz OTPUNYOKLNZLCX-IRLDBZIGSA-N 1 2 468.602 4.213 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@H](Cc2cncc3ccccc32)CC1 ZINC000257213939 570112193 /nfs/dbraw/zinc/11/21/93/570112193.db2.gz CJUAHDGIMBSGCV-QHCPKHFHSA-N 1 2 473.617 4.431 40 0 JIABLO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2ccc(F)cc2F)C1 ZINC000257259432 570126134 /nfs/dbraw/zinc/12/61/34/570126134.db2.gz KYHWCYONTFSTRU-JWQCQUIFSA-N 1 2 452.501 4.349 40 0 JIABLO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccccc2)Cc2ccc(F)cc2F)C1 ZINC000257259432 570126136 /nfs/dbraw/zinc/12/61/36/570126136.db2.gz KYHWCYONTFSTRU-JWQCQUIFSA-N 1 2 452.501 4.349 40 0 JIABLO COc1ccc(-c2csc(NC(=O)C[N@@H+]3C[C@H](OCc4ccccc4)[C@]4(CCCO4)C3)n2)cc1 ZINC000257303066 570139312 /nfs/dbraw/zinc/13/93/12/570139312.db2.gz SFQSFGCNZXODOY-OZXSUGGESA-N 1 2 479.602 4.207 40 0 JIABLO COc1ccc(-c2csc(NC(=O)C[N@H+]3C[C@H](OCc4ccccc4)[C@]4(CCCO4)C3)n2)cc1 ZINC000257303066 570139313 /nfs/dbraw/zinc/13/93/13/570139313.db2.gz SFQSFGCNZXODOY-OZXSUGGESA-N 1 2 479.602 4.207 40 0 JIABLO COc1ccc2c(C[N@@H+]3CCO[C@@H](c4c5cccnc5sc4C(=O)N(C)C)C3)cn(C)c2c1 ZINC000257310171 570141432 /nfs/dbraw/zinc/14/14/32/570141432.db2.gz UDYVABNRXONGQE-OAQYLSRUSA-N 1 2 464.591 4.072 40 0 JIABLO COc1ccc2c(C[N@H+]3CCO[C@@H](c4c5cccnc5sc4C(=O)N(C)C)C3)cn(C)c2c1 ZINC000257310171 570141434 /nfs/dbraw/zinc/14/14/34/570141434.db2.gz UDYVABNRXONGQE-OAQYLSRUSA-N 1 2 464.591 4.072 40 0 JIABLO Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3ccccc3C[NH+]3CCOCC3)n2)c1 ZINC000257321461 570144789 /nfs/dbraw/zinc/14/47/89/570144789.db2.gz WBUDFSOEIBTMLH-MHZLTWQESA-N 1 2 456.590 4.185 40 0 JIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)c2ccccc21 ZINC000261362409 570167513 /nfs/dbraw/zinc/16/75/13/570167513.db2.gz JTLRLMCOOMDFKJ-XMMPIXPASA-O 1 2 459.551 4.324 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(OC)ccc1OC ZINC000261364693 570168737 /nfs/dbraw/zinc/16/87/37/570168737.db2.gz MYPRYNWPFLPIGP-DEOSSOPVSA-O 1 2 481.598 4.350 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc2c(c1)OCO2 ZINC000261365565 570169097 /nfs/dbraw/zinc/16/90/97/570169097.db2.gz TWCYTVBLFGZLAQ-QHCPKHFHSA-O 1 2 465.555 4.061 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1cccc(O)c1 ZINC000261366320 570169523 /nfs/dbraw/zinc/16/95/23/570169523.db2.gz YUGXSDLHXZRIOT-SFHVURJKSA-O 1 2 460.377 4.469 40 0 JIABLO CNc1nc(Nc2ccccc2I)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329002164 570181097 /nfs/dbraw/zinc/18/10/97/570181097.db2.gz KGDUHJDSDPNKOR-UHFFFAOYSA-N 1 2 486.235 4.276 40 0 JIABLO CCNc1nc(Nc2ccc(I)cc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000329051916 570183174 /nfs/dbraw/zinc/18/31/74/570183174.db2.gz UZGWPTGJRIVDNQ-UHFFFAOYSA-N 1 2 450.711 4.421 40 0 JIABLO CSc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCCO)n2)c1 ZINC000329064337 570183535 /nfs/dbraw/zinc/18/35/35/570183535.db2.gz XJCXWZLGASUSPN-UHFFFAOYSA-N 1 2 450.486 4.146 40 0 JIABLO OCCCNc1nc(Nc2cccc(C(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329071594 570183977 /nfs/dbraw/zinc/18/39/77/570183977.db2.gz ZRGSKBGLCWKZJJ-UHFFFAOYSA-N 1 2 472.389 4.443 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)cc12 ZINC000001372969 194106726 /nfs/dbraw/zinc/10/67/26/194106726.db2.gz OAEYZQVZZRSETG-UHFFFAOYSA-N 1 2 460.557 4.264 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)cc12 ZINC000001372969 194106729 /nfs/dbraw/zinc/10/67/29/194106729.db2.gz OAEYZQVZZRSETG-UHFFFAOYSA-N 1 2 460.557 4.264 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374753 194109009 /nfs/dbraw/zinc/10/90/09/194109009.db2.gz ILKZSLHZJJPWGT-RUZDIDTESA-N 1 2 484.560 4.318 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374753 194109010 /nfs/dbraw/zinc/10/90/10/194109010.db2.gz ILKZSLHZJJPWGT-RUZDIDTESA-N 1 2 484.560 4.318 40 0 JIABLO CC(=O)c1ccc(NC(=O)C[NH+]2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000012644351 195073131 /nfs/dbraw/zinc/07/31/31/195073131.db2.gz MDLFJGYDPNOTOE-UHFFFAOYSA-N 1 2 462.472 4.133 40 0 JIABLO Cc1cccc(N(Cc2ccc(C(=O)NCc3ccccc3-n3cc[nH+]c3)cc2)S(C)(=O)=O)c1 ZINC000044899745 524525364 /nfs/dbraw/zinc/52/53/64/524525364.db2.gz MXJQXUNVUCUMLX-UHFFFAOYSA-N 1 2 474.586 4.077 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2cccc(C)c2)cc1 ZINC000020495265 525504855 /nfs/dbraw/zinc/50/48/55/525504855.db2.gz CEGQIOYWVKPCCO-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000001336876 553951495 /nfs/dbraw/zinc/95/14/95/553951495.db2.gz NSJHHWSMYYDMSI-GGAORHGYSA-N 1 2 466.630 4.346 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000001336876 553951497 /nfs/dbraw/zinc/95/14/97/553951497.db2.gz NSJHHWSMYYDMSI-GGAORHGYSA-N 1 2 466.630 4.346 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006300854 554529722 /nfs/dbraw/zinc/52/97/22/554529722.db2.gz BTKJFIRKCQIIHR-GKVSMKOHSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006300854 554529726 /nfs/dbraw/zinc/52/97/26/554529726.db2.gz BTKJFIRKCQIIHR-GKVSMKOHSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006322200 554531562 /nfs/dbraw/zinc/53/15/62/554531562.db2.gz KMDCLORLUIMXAM-GKVSMKOHSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006322200 554531567 /nfs/dbraw/zinc/53/15/67/554531567.db2.gz KMDCLORLUIMXAM-GKVSMKOHSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006442378 554536370 /nfs/dbraw/zinc/53/63/70/554536370.db2.gz GILRNSHEMOYEJD-VWLOTQADSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006442569 554536784 /nfs/dbraw/zinc/53/67/84/554536784.db2.gz GILRNSHEMOYEJD-RUZDIDTESA-N 1 2 472.593 4.010 40 0 JIABLO Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12 ZINC000006444045 554538045 /nfs/dbraw/zinc/53/80/45/554538045.db2.gz DDQQCGKJGXBSRX-RPLLCQBOSA-N 1 2 498.631 4.046 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495741 555409227 /nfs/dbraw/zinc/40/92/27/555409227.db2.gz PWKVOKHXKAYGPD-UNMCSNQZSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013495741 555409228 /nfs/dbraw/zinc/40/92/28/555409228.db2.gz PWKVOKHXKAYGPD-UNMCSNQZSA-N 1 2 478.622 4.217 40 0 JIABLO COc1ccc2cc(C[N@H+](Cc3ccco3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498706 555423757 /nfs/dbraw/zinc/42/37/57/555423757.db2.gz XMZUERUAKHXHCS-QFIPXVFZSA-N 1 2 464.570 4.271 40 0 JIABLO COc1ccc2cc(C[N@@H+](Cc3ccco3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498706 555423759 /nfs/dbraw/zinc/42/37/59/555423759.db2.gz XMZUERUAKHXHCS-QFIPXVFZSA-N 1 2 464.570 4.271 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499107 555427870 /nfs/dbraw/zinc/42/78/70/555427870.db2.gz CIECEVFHHVQKLY-QHCPKHFHSA-N 1 2 480.638 4.239 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499107 555427874 /nfs/dbraw/zinc/42/78/74/555427874.db2.gz CIECEVFHHVQKLY-QHCPKHFHSA-N 1 2 480.638 4.239 40 0 JIABLO CCC[C@H](c1nnnn1CCc1ccccc1)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499519 555432190 /nfs/dbraw/zinc/43/21/90/555432190.db2.gz HNYDRVKUEQGIGY-AREMUKBSSA-N 1 2 488.636 4.100 40 0 JIABLO CCC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499519 555432193 /nfs/dbraw/zinc/43/21/93/555432193.db2.gz HNYDRVKUEQGIGY-AREMUKBSSA-N 1 2 488.636 4.100 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499651 555433813 /nfs/dbraw/zinc/43/38/13/555433813.db2.gz DUKCOEIWSYCCSS-OAQYLSRUSA-N 1 2 454.619 4.002 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499651 555433816 /nfs/dbraw/zinc/43/38/16/555433816.db2.gz DUKCOEIWSYCCSS-OAQYLSRUSA-N 1 2 454.619 4.002 40 0 JIABLO CC(C)[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013500272 555438493 /nfs/dbraw/zinc/43/84/93/555438493.db2.gz MECMSIUWESBBAQ-QFIPXVFZSA-N 1 2 494.621 4.459 40 0 JIABLO CC(C)[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013500272 555438495 /nfs/dbraw/zinc/43/84/95/555438495.db2.gz MECMSIUWESBBAQ-QFIPXVFZSA-N 1 2 494.621 4.459 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013500580 555441836 /nfs/dbraw/zinc/44/18/36/555441836.db2.gz WSULRPCFWQQOCH-DEOSSOPVSA-N 1 2 482.629 4.000 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013500580 555441838 /nfs/dbraw/zinc/44/18/38/555441838.db2.gz WSULRPCFWQQOCH-DEOSSOPVSA-N 1 2 482.629 4.000 40 0 JIABLO C[C@H](C(=O)NCc1ccccc1-n1cc[nH+]c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000020108258 555642867 /nfs/dbraw/zinc/64/28/67/555642867.db2.gz PIYVLXFPAXAXHD-HXUWFJFHSA-N 1 2 490.585 4.136 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1C ZINC000019234208 556336432 /nfs/dbraw/zinc/33/64/32/556336432.db2.gz NUTAHEQEUCTOID-VWLOTQADSA-N 1 2 454.578 4.394 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c2c1C ZINC000019234208 556336434 /nfs/dbraw/zinc/33/64/34/556336434.db2.gz NUTAHEQEUCTOID-VWLOTQADSA-N 1 2 454.578 4.394 40 0 JIABLO Cc1cccc(CC[N@H+](Cc2nnnn2Cc2ccco2)Cc2cc3cccc(C)c3[nH]c2=O)c1 ZINC000019234887 556336672 /nfs/dbraw/zinc/33/66/72/556336672.db2.gz AGDSKDUAYIZLCZ-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO Cc1cccc(CC[N@@H+](Cc2nnnn2Cc2ccco2)Cc2cc3cccc(C)c3[nH]c2=O)c1 ZINC000019234887 556336676 /nfs/dbraw/zinc/33/66/76/556336676.db2.gz AGDSKDUAYIZLCZ-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCC1)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000019526611 556351118 /nfs/dbraw/zinc/35/11/18/556351118.db2.gz CXQHSWGMGBHJDI-RUZDIDTESA-N 1 2 488.592 4.258 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCC1)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000019526611 556351121 /nfs/dbraw/zinc/35/11/21/556351121.db2.gz CXQHSWGMGBHJDI-RUZDIDTESA-N 1 2 488.592 4.258 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000033936962 569638249 /nfs/dbraw/zinc/63/82/49/569638249.db2.gz ILKVRSZPEAXSEL-GGAORHGYSA-N 1 2 466.630 4.354 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000033936962 569638250 /nfs/dbraw/zinc/63/82/50/569638250.db2.gz ILKVRSZPEAXSEL-GGAORHGYSA-N 1 2 466.630 4.354 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937089 569638306 /nfs/dbraw/zinc/63/83/06/569638306.db2.gz IWJLDTQCCHBPES-RSXGOPAZSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937089 569638307 /nfs/dbraw/zinc/63/83/07/569638307.db2.gz IWJLDTQCCHBPES-RSXGOPAZSA-N 1 2 486.620 4.464 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000033937325 569638827 /nfs/dbraw/zinc/63/88/27/569638827.db2.gz SFVVUAOOIGZPKR-ISKFKSNPSA-N 1 2 464.614 4.316 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000033937325 569638829 /nfs/dbraw/zinc/63/88/29/569638829.db2.gz SFVVUAOOIGZPKR-ISKFKSNPSA-N 1 2 464.614 4.316 40 0 JIABLO Cc1[nH+]c2ccccc2n1CC(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1cccc(C)c1C ZINC000035312488 569680177 /nfs/dbraw/zinc/68/01/77/569680177.db2.gz CAQXLLVOORIGKU-UHFFFAOYSA-N 1 2 484.556 4.040 40 0 JIABLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(Cl)c2)cc1 ZINC000038755256 569807016 /nfs/dbraw/zinc/80/70/16/569807016.db2.gz FLKTVFDZYBNTOR-UHFFFAOYSA-N 1 2 484.021 4.407 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039745519 569811223 /nfs/dbraw/zinc/81/12/23/569811223.db2.gz REFHLAOYJLDHHJ-UHFFFAOYSA-N 1 2 491.038 4.448 40 0 JIABLO COc1ccccc1N1C(=O)C[C@H](N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O ZINC000105330980 569852793 /nfs/dbraw/zinc/85/27/93/569852793.db2.gz KHCCXOHYXLRAGS-DEOSSOPVSA-N 1 2 491.538 4.013 40 0 JIABLO CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc2c(c1)CCCC2 ZINC000223112649 569899738 /nfs/dbraw/zinc/89/97/38/569899738.db2.gz RMPMSSIUIMJBRW-QHCPKHFHSA-N 1 2 490.069 4.036 40 0 JIABLO Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223135777 569900614 /nfs/dbraw/zinc/90/06/14/569900614.db2.gz SHQJVEWUNOTNHA-DNQXCXABSA-N 1 2 480.659 4.439 40 0 JIABLO CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223157918 569901421 /nfs/dbraw/zinc/90/14/21/569901421.db2.gz SRCXCPNWYKUIDG-DQEYMECFSA-N 1 2 478.618 4.045 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CC[NH+]1CCOCC1 ZINC000223157034 569901432 /nfs/dbraw/zinc/90/14/32/569901432.db2.gz XLFBIDHHGJPXHU-DHIUTWEWSA-N 1 2 469.010 4.300 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1CCC[NH+]1CCOCC1 ZINC000223175450 569902101 /nfs/dbraw/zinc/90/21/01/569902101.db2.gz NLXGNMANLDSNGV-ZEQRLZLVSA-N 1 2 482.053 4.221 40 0 JIABLO COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000224606461 569950424 /nfs/dbraw/zinc/95/04/24/569950424.db2.gz LYJFUSXVJNQFAQ-HAHDFKILSA-N 1 2 458.543 4.030 40 0 JIABLO CS(=O)(=O)N(Cc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1)c1ccccc1 ZINC000408615056 569974410 /nfs/dbraw/zinc/97/44/10/569974410.db2.gz LISDLHMNGKFQLY-DHZHZOJOSA-N 1 2 489.641 4.124 40 0 JIABLO COc1cc(C[NH+]2CCN(C(=S)Nc3ccc(C)cc3Cl)CC2)cc(OC)c1OC ZINC000225223279 569983655 /nfs/dbraw/zinc/98/36/55/569983655.db2.gz WYUJDVLGXGWUJD-UHFFFAOYSA-N 1 2 450.004 4.189 40 0 JIABLO Cc1c(Cl)cccc1N(CCCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(C)(=O)=O ZINC000225546703 570004591 /nfs/dbraw/zinc/00/45/91/570004591.db2.gz IIWRHVGCBLPBAC-YRNVUSSQSA-N 1 2 490.069 4.052 40 0 JIABLO CCCC[C@]1(C(=O)OCC)[NH2+][C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 ZINC000229964733 570042779 /nfs/dbraw/zinc/04/27/79/570042779.db2.gz LKMFXSOITMMFPV-YCFYUYSTSA-N 1 2 470.591 4.089 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500354 570101500 /nfs/dbraw/zinc/10/15/00/570101500.db2.gz GANUVMIOQGIQDU-FYYLOGMGSA-N 1 2 482.629 4.459 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500354 570101501 /nfs/dbraw/zinc/10/15/01/570101501.db2.gz GANUVMIOQGIQDU-FYYLOGMGSA-N 1 2 482.629 4.459 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500510 570102188 /nfs/dbraw/zinc/10/21/88/570102188.db2.gz SLARAIJMBJTURQ-TZIWHRDSSA-N 1 2 498.628 4.222 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500510 570102189 /nfs/dbraw/zinc/10/21/89/570102189.db2.gz SLARAIJMBJTURQ-TZIWHRDSSA-N 1 2 498.628 4.222 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@H](Cc2cccc3ncccc23)C1 ZINC000257209324 570110822 /nfs/dbraw/zinc/11/08/22/570110822.db2.gz BPYPLFUTTDRACU-JOCHJYFZSA-N 1 2 459.590 4.041 40 0 JIABLO Cc1c(F)cccc1NC(=O)C[NH+]1CCC2(CN(S(=O)(=O)Cc3ccccc3)C(C)(C)C2)CC1 ZINC000257220898 570114474 /nfs/dbraw/zinc/11/44/74/570114474.db2.gz DMSDWNABBRWKIZ-UHFFFAOYSA-N 1 2 487.641 4.169 40 0 JIABLO Cc1cc2[nH+]cn(CCC(=O)N3[C@H](Cc4ccccc4)C[C@]4(C)NC(=O)CCC[C@H]34)c2cc1C ZINC000257233005 570117762 /nfs/dbraw/zinc/11/77/62/570117762.db2.gz GNIGRPBCDCVFDW-ATILKMQGSA-N 1 2 458.606 4.314 40 0 JIABLO Cc1cc(C)c2c(c1)cc([C@@H]1CCCN(C(=O)c3ccccc3C[NH+]3CCOCC3)C1)[nH]c2=O ZINC000257263226 570127363 /nfs/dbraw/zinc/12/73/63/570127363.db2.gz LOYRUZUBIQAAGD-JOCHJYFZSA-N 1 2 459.590 4.409 40 0 JIABLO COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)C[N@H+](C)Cc4ccccc4F)C3)o2)cc1 ZINC000257278516 570132120 /nfs/dbraw/zinc/13/21/20/570132120.db2.gz OCOIQBXFYVHENL-OAQYLSRUSA-N 1 2 451.542 4.251 40 0 JIABLO COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)C[N@@H+](C)Cc4ccccc4F)C3)o2)cc1 ZINC000257278516 570132121 /nfs/dbraw/zinc/13/21/21/570132121.db2.gz OCOIQBXFYVHENL-OAQYLSRUSA-N 1 2 451.542 4.251 40 0 JIABLO CCCc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@H](Cc2cc(Nc3cc(C)[nH]n3)nc(C)n2)C1 ZINC000257279724 570132678 /nfs/dbraw/zinc/13/26/78/570132678.db2.gz OHXMXKRVMSPHJV-FQEVSTJZSA-N 1 2 486.624 4.344 40 0 JIABLO Cc1ccc(F)cc1NC(=O)C[NH+]1CCC2(CN(S(=O)(=O)Cc3ccccc3)C(C)(C)C2)CC1 ZINC000257286281 570134451 /nfs/dbraw/zinc/13/44/51/570134451.db2.gz PLADUCNNWLFNOW-UHFFFAOYSA-N 1 2 487.641 4.169 40 0 JIABLO CCc1[nH+]ccn1-c1ccc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4OC)o3)C2)cn1 ZINC000257309846 570141480 /nfs/dbraw/zinc/14/14/80/570141480.db2.gz UCPWAPDPKUQOCQ-OAQYLSRUSA-N 1 2 471.561 4.437 40 0 JIABLO O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257325493 570146046 /nfs/dbraw/zinc/14/60/46/570146046.db2.gz WTDOTGGEQODLOS-QFIPXVFZSA-N 1 2 459.521 4.384 40 0 JIABLO O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257325492 570146129 /nfs/dbraw/zinc/14/61/29/570146129.db2.gz WTDOTGGEQODLOS-JOCHJYFZSA-N 1 2 459.521 4.384 40 0 JIABLO CC(=O)N1[C@@H]2CCC[C@@H]3N(C(=O)Cn4c(C)[nH+]c5ccccc54)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257330775 570147822 /nfs/dbraw/zinc/14/78/22/570147822.db2.gz XPYFZYSQJHUMPD-DYXRGMLLSA-N 1 2 470.617 4.346 40 0 JIABLO CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1c(C)[nH+]c2ccccc21 ZINC000257330776 570147840 /nfs/dbraw/zinc/14/78/40/570147840.db2.gz XPYFZYSQJHUMPD-NWFYCVFPSA-N 1 2 470.617 4.346 40 0 JIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cc(Cl)c(O)c(OC)c1 ZINC000261366322 570169604 /nfs/dbraw/zinc/16/96/04/570169604.db2.gz YVGNROBJORSNRE-QGZVFWFLSA-O 1 2 496.794 4.351 40 0 JIABLO OCCCNc1nc(NCc2ccccc2Br)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328958972 570179466 /nfs/dbraw/zinc/17/94/66/570179466.db2.gz ARNLJSCZZYEXRQ-UHFFFAOYSA-N 1 2 497.315 4.055 40 0 JIABLO COc1ccc(OC)c(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2Cl)c1 ZINC000001346506 194099101 /nfs/dbraw/zinc/09/91/01/194099101.db2.gz XAXFJJBRNBRHBO-UHFFFAOYSA-N 1 2 455.927 4.217 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374614 194109135 /nfs/dbraw/zinc/10/91/35/194109135.db2.gz KMHJSVXJUCTHQH-QHCPKHFHSA-N 1 2 460.582 4.432 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374614 194109138 /nfs/dbraw/zinc/10/91/38/194109138.db2.gz KMHJSVXJUCTHQH-QHCPKHFHSA-N 1 2 460.582 4.432 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712111 195095406 /nfs/dbraw/zinc/09/54/06/195095406.db2.gz ZCTBLTHOKBXNOG-NSYGIPOTSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712111 195095408 /nfs/dbraw/zinc/09/54/08/195095408.db2.gz ZCTBLTHOKBXNOG-NSYGIPOTSA-N 1 2 472.593 4.010 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccc(OC)cc1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057589606 195351337 /nfs/dbraw/zinc/35/13/37/195351337.db2.gz HSNRXMAXFBKHDI-MHZLTWQESA-N 1 2 494.599 4.491 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccc(OC)cc1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057589606 195351339 /nfs/dbraw/zinc/35/13/39/195351339.db2.gz HSNRXMAXFBKHDI-MHZLTWQESA-N 1 2 494.599 4.491 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640760 195354801 /nfs/dbraw/zinc/35/48/01/195354801.db2.gz GRITVGFGGYFOHV-UKILVPOCSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640760 195354803 /nfs/dbraw/zinc/35/48/03/195354803.db2.gz GRITVGFGGYFOHV-UKILVPOCSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000057642366 195356223 /nfs/dbraw/zinc/35/62/23/195356223.db2.gz RSCUBPRZNNHWBX-XMMPIXPASA-N 1 2 474.609 4.240 40 0 JIABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000057642366 195356226 /nfs/dbraw/zinc/35/62/26/195356226.db2.gz RSCUBPRZNNHWBX-XMMPIXPASA-N 1 2 474.609 4.240 40 0 JIABLO Cc1ccc(CN(c2ccc(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)cc2)S(C)(=O)=O)cc1 ZINC000044885209 524422697 /nfs/dbraw/zinc/42/26/97/524422697.db2.gz BQAOISMPWIWRFQ-UHFFFAOYSA-N 1 2 474.586 4.077 40 0 JIABLO Cc1ccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000022429500 524894534 /nfs/dbraw/zinc/89/45/34/524894534.db2.gz ROWZOJPEIWBUAT-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO Cc1ccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccccc2)cc1C ZINC000022428151 524894690 /nfs/dbraw/zinc/89/46/90/524894690.db2.gz MESSLNZMLUQOSN-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000020456744 527256044 /nfs/dbraw/zinc/25/60/44/527256044.db2.gz NBACWYILDHDERY-UHFFFAOYSA-N 1 2 485.993 4.225 40 0 JIABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C ZINC000000878864 553814789 /nfs/dbraw/zinc/81/47/89/553814789.db2.gz JJWRYIVWTXUENH-UHFFFAOYSA-N 1 2 485.053 4.330 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@H+](CCc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000000926220 553862401 /nfs/dbraw/zinc/86/24/01/553862401.db2.gz HJSCQJLCDTUFHV-UHFFFAOYSA-N 1 2 494.599 4.125 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@@H+](CCc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000000926220 553862402 /nfs/dbraw/zinc/86/24/02/553862402.db2.gz HJSCQJLCDTUFHV-UHFFFAOYSA-N 1 2 494.599 4.125 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495451 555407606 /nfs/dbraw/zinc/40/76/06/555407606.db2.gz ODNOZADXVRXTOZ-RBBKRZOGSA-N 1 2 452.603 4.100 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495451 555407610 /nfs/dbraw/zinc/40/76/10/555407610.db2.gz ODNOZADXVRXTOZ-RBBKRZOGSA-N 1 2 452.603 4.100 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499106 555427880 /nfs/dbraw/zinc/42/78/80/555427880.db2.gz CIECEVFHHVQKLY-HSZRJFAPSA-N 1 2 480.638 4.239 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499106 555427883 /nfs/dbraw/zinc/42/78/83/555427883.db2.gz CIECEVFHHVQKLY-HSZRJFAPSA-N 1 2 480.638 4.239 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499615 555433472 /nfs/dbraw/zinc/43/34/72/555433472.db2.gz XPWMPRHAWXRLFG-RUZDIDTESA-N 1 2 474.609 4.321 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499615 555433474 /nfs/dbraw/zinc/43/34/74/555433474.db2.gz XPWMPRHAWXRLFG-RUZDIDTESA-N 1 2 474.609 4.321 40 0 JIABLO CC(C)[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013500213 555437697 /nfs/dbraw/zinc/43/76/97/555437697.db2.gz ZXVMKTDDYADVPB-XMMPIXPASA-N 1 2 488.592 4.398 40 0 JIABLO CC(C)[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013500213 555437700 /nfs/dbraw/zinc/43/77/00/555437700.db2.gz ZXVMKTDDYADVPB-XMMPIXPASA-N 1 2 488.592 4.398 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500730 555443532 /nfs/dbraw/zinc/44/35/32/555443532.db2.gz OSHLAGXWYLTDRF-RBBKRZOGSA-N 1 2 452.603 4.100 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500730 555443534 /nfs/dbraw/zinc/44/35/34/555443534.db2.gz OSHLAGXWYLTDRF-RBBKRZOGSA-N 1 2 452.603 4.100 40 0 JIABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000020112458 555649955 /nfs/dbraw/zinc/64/99/55/555649955.db2.gz PZRSAFPACYCKOC-UHFFFAOYSA-N 1 2 472.998 4.020 40 0 JIABLO COc1ccccc1C[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2ccc(F)cc2)CC1 ZINC000022928521 555979385 /nfs/dbraw/zinc/97/93/85/555979385.db2.gz JQEDGSRHPNXIKW-RUZDIDTESA-N 1 2 464.589 4.233 40 0 JIABLO CCOC(=O)c1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1 ZINC000012530378 556000348 /nfs/dbraw/zinc/00/03/48/556000348.db2.gz INVZIUNBYNGYGF-NRFANRHFSA-N 1 2 472.505 4.276 40 0 biogenic,in-vitro JIABLO CCOC(=O)c1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1 ZINC000012530378 556000349 /nfs/dbraw/zinc/00/03/49/556000349.db2.gz INVZIUNBYNGYGF-NRFANRHFSA-N 1 2 472.505 4.276 40 0 biogenic,in-vitro JIABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000019523004 556351149 /nfs/dbraw/zinc/35/11/49/556351149.db2.gz GAQZINSHGKJQCX-UHFFFAOYSA-N 1 2 468.985 4.110 40 0 JIABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000019523005 556351230 /nfs/dbraw/zinc/35/12/30/556351230.db2.gz WMXJFNQOPJQKDO-UHFFFAOYSA-N 1 2 468.985 4.110 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)[N@@H+]3CCc4ccccc4C3)cc2c1 ZINC000019568112 556354905 /nfs/dbraw/zinc/35/49/05/556354905.db2.gz YYMFFNWKLCOYBH-VWLOTQADSA-N 1 2 454.578 4.394 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)[N@H+]3CCc4ccccc4C3)cc2c1 ZINC000019568112 556354909 /nfs/dbraw/zinc/35/49/09/556354909.db2.gz YYMFFNWKLCOYBH-VWLOTQADSA-N 1 2 454.578 4.394 40 0 JIABLO O=S1(=O)C[C@@H]2[NH+]=C(SCc3ccc(Br)cc3)N(Cc3ccc(Cl)cc3)[C@H]2C1 ZINC000032508714 556443588 /nfs/dbraw/zinc/44/35/88/556443588.db2.gz IRRVRGIHKKMYPJ-ROUUACIJSA-N 1 2 485.856 4.373 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 ZINC000033937333 569638883 /nfs/dbraw/zinc/63/88/83/569638883.db2.gz AQRMBCAUPHRQDL-LADGPHEKSA-N 1 2 496.656 4.437 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 ZINC000033937333 569638885 /nfs/dbraw/zinc/63/88/85/569638885.db2.gz AQRMBCAUPHRQDL-LADGPHEKSA-N 1 2 496.656 4.437 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1CC[NH+]1CCOCC1 ZINC000223155558 569901385 /nfs/dbraw/zinc/90/13/85/569901385.db2.gz ZUZPYOIZEVVVIK-KAYWLYCHSA-N 1 2 483.641 4.330 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1CCC[NH+]1CCOCC1 ZINC000223175331 569902073 /nfs/dbraw/zinc/90/20/73/569902073.db2.gz NLXGNMANLDSNGV-BJKOFHAPSA-N 1 2 482.053 4.221 40 0 JIABLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1Cc1ccccc1 ZINC000223181361 569902393 /nfs/dbraw/zinc/90/23/93/569902393.db2.gz KKGMRVAQABXTPR-RRPNLBNLSA-N 1 2 489.689 4.243 40 0 JIABLO Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1C ZINC000223197837 569903101 /nfs/dbraw/zinc/90/31/01/569903101.db2.gz KZLBHGKZTACNEJ-UIOOFZCWSA-N 1 2 475.662 4.184 40 0 JIABLO CCCCOc1ccc([C@@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408627409 569981142 /nfs/dbraw/zinc/98/11/42/569981142.db2.gz MDTUIXFHQRPDGQ-HSZRJFAPSA-N 1 2 463.538 4.055 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000229912173 570042141 /nfs/dbraw/zinc/04/21/41/570042141.db2.gz KUMZXQGWMGJMKJ-IQGLISFBSA-N 1 2 456.594 4.195 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000229912173 570042143 /nfs/dbraw/zinc/04/21/43/570042143.db2.gz KUMZXQGWMGJMKJ-IQGLISFBSA-N 1 2 456.594 4.195 40 0 JIABLO Cc1ccc2cc(C[N@@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000253500353 570101475 /nfs/dbraw/zinc/10/14/75/570101475.db2.gz FZMAMIUIEWECLN-IRLDBZIGSA-N 1 2 452.603 4.369 40 0 JIABLO Cc1ccc2cc(C[N@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000253500353 570101476 /nfs/dbraw/zinc/10/14/76/570101476.db2.gz FZMAMIUIEWECLN-IRLDBZIGSA-N 1 2 452.603 4.369 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500336 570101515 /nfs/dbraw/zinc/10/15/15/570101515.db2.gz DHDICBDYNLDILM-XXBNENTESA-N 1 2 496.612 4.179 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500336 570101516 /nfs/dbraw/zinc/10/15/16/570101516.db2.gz DHDICBDYNLDILM-XXBNENTESA-N 1 2 496.612 4.179 40 0 JIABLO Cc1[nH+]c2cc(NC(=O)C[N@@H+]3CCC[C@H]3Cc3c4ccccc4sc3C(=O)[O-])ccc2n1C ZINC000257208792 570110601 /nfs/dbraw/zinc/11/06/01/570110601.db2.gz BNPGWRNELYMBQM-KRWDZBQOSA-N 1 2 462.575 4.440 40 0 JIABLO Cc1[nH+]c2cc(NC(=O)C[N@H+]3CCC[C@H]3Cc3c4ccccc4sc3C(=O)[O-])ccc2n1C ZINC000257208792 570110602 /nfs/dbraw/zinc/11/06/02/570110602.db2.gz BNPGWRNELYMBQM-KRWDZBQOSA-N 1 2 462.575 4.440 40 0 JIABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2ccc3c(c2)oc(=O)n3CC)C[C@@H]1Oc1ccccc1 ZINC000257216135 570113073 /nfs/dbraw/zinc/11/30/73/570113073.db2.gz CTGBCPPAWSBBGW-IGKIAQTJSA-N 1 2 481.593 4.018 40 0 JIABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc3c(c2)oc(=O)n3CC)C[C@@H]1Oc1ccccc1 ZINC000257216135 570113074 /nfs/dbraw/zinc/11/30/74/570113074.db2.gz CTGBCPPAWSBBGW-IGKIAQTJSA-N 1 2 481.593 4.018 40 0 JIABLO Cc1cc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5n[nH]cc5c4)C3)c2)nc(C)[nH+]1 ZINC000257219852 570114000 /nfs/dbraw/zinc/11/40/00/570114000.db2.gz DIMAKARTWXOTQV-FQEVSTJZSA-N 1 2 456.550 4.045 40 0 JIABLO Cc1sc(NC(=O)C[N@@H+]2CC[C@](C)(O)[C@@H](Oc3cccc(F)c3)C2)nc1-c1ccc(F)cc1 ZINC000257222475 570114827 /nfs/dbraw/zinc/11/48/27/570114827.db2.gz DTLKUSWRXYHBKL-RDPSFJRHSA-N 1 2 473.545 4.240 40 0 JIABLO Cc1sc(NC(=O)C[N@H+]2CC[C@](C)(O)[C@@H](Oc3cccc(F)c3)C2)nc1-c1ccc(F)cc1 ZINC000257222475 570114828 /nfs/dbraw/zinc/11/48/28/570114828.db2.gz DTLKUSWRXYHBKL-RDPSFJRHSA-N 1 2 473.545 4.240 40 0 JIABLO CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)CCCn3c(C)[nH+]c4ccccc43)ccc2c1N ZINC000257238595 570119760 /nfs/dbraw/zinc/11/97/60/570119760.db2.gz HLSRZALMKMWIOJ-OAQYLSRUSA-N 1 2 490.633 4.430 40 0 JIABLO Cc1cc(C(=O)N(C)C[C@@]2(O)CCCN(c3cc[nH+]c4ccncc43)C2)ccc1NCc1ccccn1 ZINC000257247479 570122459 /nfs/dbraw/zinc/12/24/59/570122459.db2.gz IZEYKOXPBZNBKE-LJAQVGFWSA-N 1 2 496.615 4.049 40 0 JIABLO C[C@]1(C2CCN(C(=O)c3cccc(Cn4cc[nH+]c4)c3)CC2)CN(Cc2ccccc2)C(=O)O1 ZINC000257279383 570132597 /nfs/dbraw/zinc/13/25/97/570132597.db2.gz OGIAZUKEJUGGFF-HHHXNRCGSA-N 1 2 458.562 4.195 40 0 JIABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2ccc(NC(C)=O)cc2)C[C@@H]1Oc1ccccc1 ZINC000257280784 570132828 /nfs/dbraw/zinc/13/28/28/570132828.db2.gz OMLLTMGOTLLZBO-AHWVRZQESA-N 1 2 453.583 4.048 40 0 JIABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc(NC(C)=O)cc2)C[C@@H]1Oc1ccccc1 ZINC000257280784 570132829 /nfs/dbraw/zinc/13/28/29/570132829.db2.gz OMLLTMGOTLLZBO-AHWVRZQESA-N 1 2 453.583 4.048 40 0 JIABLO Cc1n[nH]c(C)c1NC(=O)C[N@H+]1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257295169 570137034 /nfs/dbraw/zinc/13/70/34/570137034.db2.gz QXGGEJFVKVMNLZ-FQEVSTJZSA-N 1 2 468.005 4.369 40 0 JIABLO Cc1n[nH]c(C)c1NC(=O)C[N@@H+]1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257295169 570137035 /nfs/dbraw/zinc/13/70/35/570137035.db2.gz QXGGEJFVKVMNLZ-FQEVSTJZSA-N 1 2 468.005 4.369 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@H](Cc2ccnc3ccccc23)CC1 ZINC000257306049 570140150 /nfs/dbraw/zinc/14/01/50/570140150.db2.gz SSRMXPJAUQJZKE-QHCPKHFHSA-N 1 2 473.617 4.431 40 0 JIABLO Cc1cccnc1Nc1cc(CC2CC[NH+](CC(=O)Nc3c(F)cccc3F)CC2)ncn1 ZINC000257332112 570148143 /nfs/dbraw/zinc/14/81/43/570148143.db2.gz XVUSFTWUPQPVCP-UHFFFAOYSA-N 1 2 452.509 4.095 40 0 JIABLO O=C(COc1ccccc1)N1CCC([C@@H]2CCCCN2C(=O)c2cccc(Cn3cc[nH+]c3)c2)CC1 ZINC000257334486 570148840 /nfs/dbraw/zinc/14/88/40/570148840.db2.gz YGDUGWMVPJJHGT-MHZLTWQESA-N 1 2 486.616 4.244 40 0 JIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cn(C(C)=O)c2ccccc12 ZINC000261363188 570167905 /nfs/dbraw/zinc/16/79/05/570167905.db2.gz GKDNPZVXIYBFII-DEOSSOPVSA-O 1 2 474.566 4.167 40 0 JIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1cc(Cl)c(O)c(OC)c1 ZINC000261366321 570169614 /nfs/dbraw/zinc/16/96/14/570169614.db2.gz YVGNROBJORSNRE-KRWDZBQOSA-O 1 2 496.794 4.351 40 0 JIABLO CCOC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000408556131 570197217 /nfs/dbraw/zinc/19/72/17/570197217.db2.gz CIBCSPWVGBXZGP-UHFFFAOYSA-N 1 2 479.602 4.351 40 0 JIABLO CC1=C[C@@H](CNC(=O)C(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000030881748 291521470 /nfs/dbraw/zinc/52/14/70/291521470.db2.gz IOAUIYWESWGONT-VABKMULXSA-N 1 2 454.659 4.137 40 0 biogenic,in-vitro JIABLO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1Cl)Nc1ccccc1N1CCOCC1 ZINC000001346503 194099026 /nfs/dbraw/zinc/09/90/26/194099026.db2.gz FKNACVRWORRAEN-UHFFFAOYSA-N 1 2 480.981 4.036 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](Cc3ccc(C)cc3)[C@H](CC)c3nnnn3CCOC)cc2c1 ZINC000057640662 195354011 /nfs/dbraw/zinc/35/40/11/195354011.db2.gz VBBDABMSEDKIAL-RUZDIDTESA-N 1 2 474.609 4.185 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](Cc3ccc(C)cc3)[C@H](CC)c3nnnn3CCOC)cc2c1 ZINC000057640662 195354013 /nfs/dbraw/zinc/35/40/13/195354013.db2.gz VBBDABMSEDKIAL-RUZDIDTESA-N 1 2 474.609 4.185 40 0 JIABLO CN(c1ccc(C(=O)NCc2ccccc2-n2cc[nH+]c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000020450825 523634655 /nfs/dbraw/zinc/63/46/55/523634655.db2.gz KZWOLBSVROSJBG-UHFFFAOYSA-N 1 2 480.977 4.281 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2ccccc2C)cc1 ZINC000020457711 525505744 /nfs/dbraw/zinc/50/57/44/525505744.db2.gz BOWUKNHZTQLRPW-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1-n1cc[nH+]c1 ZINC000020482668 526705354 /nfs/dbraw/zinc/70/53/54/526705354.db2.gz VNJYRBBYRUCGLN-UHFFFAOYSA-N 1 2 480.977 4.037 40 0 JIABLO Clc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000022928533 526962024 /nfs/dbraw/zinc/96/20/24/526962024.db2.gz PGYSVLJDLKNICA-QHCPKHFHSA-N 1 2 452.006 4.134 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCCCCC3)cc2c1 ZINC000006197010 554518919 /nfs/dbraw/zinc/51/89/19/554518919.db2.gz BPOZRMFRTOBAMU-XMMPIXPASA-N 1 2 476.556 4.066 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006321149 554530847 /nfs/dbraw/zinc/53/08/47/554530847.db2.gz AFIZSJZVLNBXJV-VWLOTQADSA-N 1 2 472.593 4.010 40 0 JIABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495485 555407729 /nfs/dbraw/zinc/40/77/29/555407729.db2.gz AEJKHMIUHPPITC-AZGAKELHSA-N 1 2 486.620 4.198 40 0 JIABLO CC[C@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495485 555407731 /nfs/dbraw/zinc/40/77/31/555407731.db2.gz AEJKHMIUHPPITC-AZGAKELHSA-N 1 2 486.620 4.198 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495519 555408152 /nfs/dbraw/zinc/40/81/52/555408152.db2.gz LHEIJOIMAXOZQZ-GGAORHGYSA-N 1 2 482.629 4.191 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000013495519 555408155 /nfs/dbraw/zinc/40/81/55/555408155.db2.gz LHEIJOIMAXOZQZ-GGAORHGYSA-N 1 2 482.629 4.191 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498714 555423715 /nfs/dbraw/zinc/42/37/15/555423715.db2.gz JMIVVHXXIZMIFS-JTHBVZDNSA-N 1 2 482.629 4.047 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498714 555423719 /nfs/dbraw/zinc/42/37/19/555423719.db2.gz JMIVVHXXIZMIFS-JTHBVZDNSA-N 1 2 482.629 4.047 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499537 555432587 /nfs/dbraw/zinc/43/25/87/555432587.db2.gz JOJBSVNHEYDMNV-HSZRJFAPSA-N 1 2 480.638 4.383 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499537 555432589 /nfs/dbraw/zinc/43/25/89/555432589.db2.gz JOJBSVNHEYDMNV-HSZRJFAPSA-N 1 2 480.638 4.383 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](Cc3cccs3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500492 555440875 /nfs/dbraw/zinc/44/08/75/555440875.db2.gz XXASKGYPQODRGW-XUZZJYLKSA-N 1 2 492.649 4.463 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](Cc3cccs3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500492 555440878 /nfs/dbraw/zinc/44/08/78/555440878.db2.gz XXASKGYPQODRGW-XUZZJYLKSA-N 1 2 492.649 4.463 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2cccc(C)c2)cc1 ZINC000019932290 555549803 /nfs/dbraw/zinc/54/98/03/555549803.db2.gz DHQDCQUSGMPOOZ-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(=O)(=O)c1ccccc1 ZINC000020046855 555617249 /nfs/dbraw/zinc/61/72/49/555617249.db2.gz YKUJIYDIRPMJNT-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000011412851 555778782 /nfs/dbraw/zinc/77/87/82/555778782.db2.gz FOUUODOAMLUPEF-UHFFFAOYSA-N 1 2 453.926 4.001 40 0 JIABLO Cc1nn2c(nnc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1ccc(Cl)cc1 ZINC000014607671 555836135 /nfs/dbraw/zinc/83/61/35/555836135.db2.gz FHKMLXZBSSTJFB-UHFFFAOYSA-N 1 2 460.969 4.020 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022522759 555931027 /nfs/dbraw/zinc/93/10/27/555931027.db2.gz FOYNDPNGDMXSQV-UHFFFAOYSA-N 1 2 499.596 4.088 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000022522759 555931029 /nfs/dbraw/zinc/93/10/29/555931029.db2.gz FOYNDPNGDMXSQV-UHFFFAOYSA-N 1 2 499.596 4.088 40 0 JIABLO Clc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022928527 555979499 /nfs/dbraw/zinc/97/94/99/555979499.db2.gz QZMBPQLTJAIAMU-VWLOTQADSA-N 1 2 495.027 4.468 40 0 JIABLO Cc1ccccc1CN(c1ccc(C(=O)NCc2ccccc2-n2cc[nH+]c2)cc1)S(C)(=O)=O ZINC000030868174 556384081 /nfs/dbraw/zinc/38/40/81/556384081.db2.gz SOAHBIGFWKLIDJ-UHFFFAOYSA-N 1 2 474.586 4.077 40 0 JIABLO O=S1(=O)C[C@@H]2[NH+]=C(SCc3ccc(F)cc3Cl)N(Cc3ccc(Cl)cc3)[C@@H]2C1 ZINC000032508656 556443437 /nfs/dbraw/zinc/44/34/37/556443437.db2.gz GXWKVTVVDVHLKR-ZWKOTPCHSA-N 1 2 459.395 4.403 40 0 JIABLO C[C@@]1(O)CC[N@H+](Cc2ccc3c(c2)OCO3)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514290211 560030507 /nfs/dbraw/zinc/03/05/07/560030507.db2.gz VVLNTTKRRUXBLS-SONWIMMPSA-N 1 2 468.550 4.113 40 0 biogenic,in-vitro JIABLO C[C@@]1(O)CC[N@@H+](Cc2ccc3c(c2)OCO3)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514290211 560030509 /nfs/dbraw/zinc/03/05/09/560030509.db2.gz VVLNTTKRRUXBLS-SONWIMMPSA-N 1 2 468.550 4.113 40 0 biogenic,in-vitro JIABLO COc1cc2cc(C[N@H+](Cc3nnnn3C3CCCC3)C3CCCC3)c(=O)[nH]c2cc1OC ZINC000008716795 562954746 /nfs/dbraw/zinc/95/47/46/562954746.db2.gz IMHQKAVPQNYKRC-UHFFFAOYSA-N 1 2 452.559 4.004 40 0 JIABLO COc1cc2cc(C[N@@H+](Cc3nnnn3C3CCCC3)C3CCCC3)c(=O)[nH]c2cc1OC ZINC000008716795 562954747 /nfs/dbraw/zinc/95/47/47/562954747.db2.gz IMHQKAVPQNYKRC-UHFFFAOYSA-N 1 2 452.559 4.004 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000033937139 569638377 /nfs/dbraw/zinc/63/83/77/569638377.db2.gz LHEIJOIMAXOZQZ-JTHBVZDNSA-N 1 2 482.629 4.191 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000033937139 569638378 /nfs/dbraw/zinc/63/83/78/569638378.db2.gz LHEIJOIMAXOZQZ-JTHBVZDNSA-N 1 2 482.629 4.191 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000033937226 569638717 /nfs/dbraw/zinc/63/87/17/569638717.db2.gz QWOQBMSGBFZEMH-LADGPHEKSA-N 1 2 480.613 4.017 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000033937226 569638719 /nfs/dbraw/zinc/63/87/19/569638719.db2.gz QWOQBMSGBFZEMH-LADGPHEKSA-N 1 2 480.613 4.017 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1CC[NH+]1CCOCC1 ZINC000223156103 569901406 /nfs/dbraw/zinc/90/14/06/569901406.db2.gz GJEYWIOEBDGIIH-GOTSBHOMSA-N 1 2 466.632 4.131 40 0 JIABLO Cc1cccc(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000408616786 569975827 /nfs/dbraw/zinc/97/58/27/569975827.db2.gz CBORFKSPBQXXQF-UKTHLTGXSA-N 1 2 489.641 4.048 40 0 JIABLO COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)[N@@H+](C[C@H]2CCCO2)[C@H]1c1ccc(C)cc1 ZINC000245227889 570055325 /nfs/dbraw/zinc/05/53/25/570055325.db2.gz XNKGFLZXLXPLSX-SDZTWWDVSA-N 1 2 479.573 4.355 40 0 JIABLO COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)[N@H+](C[C@H]2CCCO2)[C@H]1c1ccc(C)cc1 ZINC000245227889 570055326 /nfs/dbraw/zinc/05/53/26/570055326.db2.gz XNKGFLZXLXPLSX-SDZTWWDVSA-N 1 2 479.573 4.355 40 0 JIABLO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCCn3cc[nH+]c3)CCOCC2)cc1 ZINC000257211246 570111442 /nfs/dbraw/zinc/11/14/42/570111442.db2.gz BYCJLEQMKRNSMB-UHFFFAOYSA-N 1 2 451.542 4.244 40 0 JIABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC2(C[C@H](Oc3ccc(Cl)cc3)CO2)CC1 ZINC000257222101 570114646 /nfs/dbraw/zinc/11/46/46/570114646.db2.gz DRXMDYWUHWAKLP-QFIPXVFZSA-N 1 2 451.954 4.428 40 0 JIABLO Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2cccc(Cn3cc[nH+]c3)c2)n1 ZINC000257234935 570118569 /nfs/dbraw/zinc/11/85/69/570118569.db2.gz GVQXKCJDESIANW-QHCPKHFHSA-N 1 2 456.525 4.477 40 0 JIABLO Cc1ccc(NC(=O)C[NH+]2CCC3(CC2)CCC(C)(C)N(S(=O)(=O)CC(C)C)C3)cc1F ZINC000257252210 570123735 /nfs/dbraw/zinc/12/37/35/570123735.db2.gz JTYAUIFEJYZBLS-UHFFFAOYSA-N 1 2 467.651 4.015 40 0 JIABLO COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCCn4cc[nH+]c4)CC3)CO[C@H]21 ZINC000257256732 570125265 /nfs/dbraw/zinc/12/52/65/570125265.db2.gz KMQUVUDXCMHVCN-NZQKXSOJSA-N 1 2 453.583 4.230 40 0 JIABLO CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CCCc1nc2ccccc2s1 ZINC000257276920 570131720 /nfs/dbraw/zinc/13/17/20/570131720.db2.gz NVRDDUIASBUHBO-AREMUKBSSA-N 1 2 475.618 4.052 40 0 JIABLO COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3C(=O)c3cccc(Cn4cc[nH+]c4)c3)O[C@H]21 ZINC000257309203 570141206 /nfs/dbraw/zinc/14/12/06/570141206.db2.gz TZYIREPVAYADIS-ONTNHIFESA-N 1 2 473.573 4.472 40 0 JIABLO Cc1nc2ccc(NC(=O)C[N@@H+]3CC[C@@H]4[C@@H]3CCCCC(=O)N4Cc3cccc(C)c3)cc2[nH]1 ZINC000257313463 570142597 /nfs/dbraw/zinc/14/25/97/570142597.db2.gz USPAEKQTYWBPBV-LOSJGSFVSA-N 1 2 459.594 4.164 40 0 JIABLO Cc1nc2ccc(NC(=O)C[N@H+]3CC[C@@H]4[C@@H]3CCCCC(=O)N4Cc3cccc(C)c3)cc2[nH]1 ZINC000257313463 570142598 /nfs/dbraw/zinc/14/25/98/570142598.db2.gz USPAEKQTYWBPBV-LOSJGSFVSA-N 1 2 459.594 4.164 40 0 JIABLO NC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccc(Cn3cc[nH+]c3)c2)C1 ZINC000257321949 570145047 /nfs/dbraw/zinc/14/50/47/570145047.db2.gz WEAATQFSTGCKEV-LJAQVGFWSA-N 1 2 464.569 4.159 40 0 JIABLO CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)CC2CCN(c3ncccn3)CC2)n1 ZINC000257337310 570149696 /nfs/dbraw/zinc/14/96/96/570149696.db2.gz YSGUKEDBUDMEFJ-QFIPXVFZSA-N 1 2 459.598 4.151 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(F)cc3)c(OC)c2)N2NC=NC2=[NH+]1 ZINC000409180333 570158757 /nfs/dbraw/zinc/15/87/57/570158757.db2.gz WLAWJEZGKBHOGJ-HSZRJFAPSA-N 1 2 466.513 4.290 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(F)cc3)c(OC)c2)N2NC=[NH+]C2=N1 ZINC000409180333 570158759 /nfs/dbraw/zinc/15/87/59/570158759.db2.gz WLAWJEZGKBHOGJ-HSZRJFAPSA-N 1 2 466.513 4.290 40 0 JIABLO COc1cc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc(OC)c1O ZINC000261363367 570167893 /nfs/dbraw/zinc/16/78/93/570167893.db2.gz HATMVAZOLIUOKD-HSZRJFAPSA-O 1 2 475.550 4.124 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(OC)c1 ZINC000261364911 570168670 /nfs/dbraw/zinc/16/86/70/570168670.db2.gz ORFBVPZSVLWHFT-DEOSSOPVSA-O 1 2 481.598 4.350 40 0 JIABLO CC(C)c1nc(Nc2cccc(Cl)c2)cc(N2CCc3ccc(S(N)(=O)=O)cc3C2)[nH+]1 ZINC000328984929 570180693 /nfs/dbraw/zinc/18/06/93/570180693.db2.gz HQUMKSQMLOBOSF-UHFFFAOYSA-N 1 2 457.987 4.207 40 0 JIABLO CC(C)c1nc(N2CCc3ccc(S(N)(=O)=O)cc3C2)cc(Nc2cccc(Cl)c2)[nH+]1 ZINC000328984929 570180694 /nfs/dbraw/zinc/18/06/94/570180694.db2.gz HQUMKSQMLOBOSF-UHFFFAOYSA-N 1 2 457.987 4.207 40 0 JIABLO COc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 ZINC000001373315 194107257 /nfs/dbraw/zinc/10/72/57/194107257.db2.gz DBNDDAZBYSEESY-UHFFFAOYSA-N 1 2 494.599 4.011 40 0 JIABLO COc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 ZINC000001373315 194107259 /nfs/dbraw/zinc/10/72/59/194107259.db2.gz DBNDDAZBYSEESY-UHFFFAOYSA-N 1 2 494.599 4.011 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374537 194109154 /nfs/dbraw/zinc/10/91/54/194109154.db2.gz WZBNZMYHOWQBJP-RUZDIDTESA-N 1 2 484.560 4.318 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374537 194109156 /nfs/dbraw/zinc/10/91/56/194109156.db2.gz WZBNZMYHOWQBJP-RUZDIDTESA-N 1 2 484.560 4.318 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374905 194109550 /nfs/dbraw/zinc/10/95/50/194109550.db2.gz NZPRNVARNBWWGR-JOCHJYFZSA-N 1 2 490.608 4.440 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000001374905 194109552 /nfs/dbraw/zinc/10/95/52/194109552.db2.gz NZPRNVARNBWWGR-JOCHJYFZSA-N 1 2 490.608 4.440 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712281 195095493 /nfs/dbraw/zinc/09/54/93/195095493.db2.gz MSWLAJBCJDCXON-NSYGIPOTSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712281 195095496 /nfs/dbraw/zinc/09/54/96/195095496.db2.gz MSWLAJBCJDCXON-NSYGIPOTSA-N 1 2 472.593 4.010 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccc(OC)cc1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057589608 195351290 /nfs/dbraw/zinc/35/12/90/195351290.db2.gz HSNRXMAXFBKHDI-HHHXNRCGSA-N 1 2 494.599 4.491 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccc(OC)cc1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057589608 195351293 /nfs/dbraw/zinc/35/12/93/195351293.db2.gz HSNRXMAXFBKHDI-HHHXNRCGSA-N 1 2 494.599 4.491 40 0 JIABLO CCCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 ZINC000012497709 521124041 /nfs/dbraw/zinc/12/40/41/521124041.db2.gz LKMFXSOITMMFPV-UGCAPWQASA-N 1 2 470.591 4.089 40 0 JIABLO CCCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 ZINC000012497713 521254881 /nfs/dbraw/zinc/25/48/81/521254881.db2.gz LKMFXSOITMMFPV-PDFGSZSQSA-N 1 2 470.591 4.089 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006196938 521286620 /nfs/dbraw/zinc/28/66/20/521286620.db2.gz FOGIOHFDPDHQPP-HSZRJFAPSA-N 1 2 450.587 4.240 40 0 JIABLO CCc1ccccc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000022430651 521849211 /nfs/dbraw/zinc/84/92/11/521849211.db2.gz JJEDKJZBJXUCDI-UHFFFAOYSA-N 1 2 488.613 4.255 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937103 523130934 /nfs/dbraw/zinc/13/09/34/523130934.db2.gz LLKUXIIFVDUPNR-NOZRDPDXSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937103 523130939 /nfs/dbraw/zinc/13/09/39/523130939.db2.gz LLKUXIIFVDUPNR-NOZRDPDXSA-N 1 2 490.583 4.295 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3C)cc2c1 ZINC000000885012 553823722 /nfs/dbraw/zinc/82/37/22/553823722.db2.gz VMIDOWWWAVYGOZ-UHFFFAOYSA-N 1 2 494.661 4.075 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3Cc3ccc(OC)cc3)C3CCCC3)cc2c1 ZINC000000926039 553862332 /nfs/dbraw/zinc/86/23/32/553862332.db2.gz MVGQUJDCUODLRN-UHFFFAOYSA-N 1 2 472.593 4.079 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3Cc3ccc(OC)cc3)C3CCCC3)cc2c1 ZINC000000926039 553862336 /nfs/dbraw/zinc/86/23/36/553862336.db2.gz MVGQUJDCUODLRN-UHFFFAOYSA-N 1 2 472.593 4.079 40 0 JIABLO Cc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1C ZINC000000926620 553862978 /nfs/dbraw/zinc/86/29/78/553862978.db2.gz VYKAYVAYTFYXOJ-UHFFFAOYSA-N 1 2 478.600 4.425 40 0 JIABLO Cc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1C ZINC000000926620 553862979 /nfs/dbraw/zinc/86/29/79/553862979.db2.gz VYKAYVAYTFYXOJ-UHFFFAOYSA-N 1 2 478.600 4.425 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@H+](Cc2cc3ccc(C)c(C)c3[nH]c2=O)C2CCCC2)cc1 ZINC000000926642 553863034 /nfs/dbraw/zinc/86/30/34/553863034.db2.gz XSACOWXNZTZSSX-UHFFFAOYSA-N 1 2 472.593 4.133 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@@H+](Cc2cc3ccc(C)c(C)c3[nH]c2=O)C2CCCC2)cc1 ZINC000000926642 553863038 /nfs/dbraw/zinc/86/30/38/553863038.db2.gz XSACOWXNZTZSSX-UHFFFAOYSA-N 1 2 472.593 4.133 40 0 JIABLO CCOc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 ZINC000000931896 553870309 /nfs/dbraw/zinc/87/03/09/553870309.db2.gz UIVACMQHNBVODG-UHFFFAOYSA-N 1 2 494.661 4.075 40 0 JIABLO CCOC(=O)c1ccccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(C)c(C)c1 ZINC000001346439 553955450 /nfs/dbraw/zinc/95/54/50/553955450.db2.gz WTTBSUDRGRFVLB-UHFFFAOYSA-N 1 2 461.547 4.340 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494471 555404642 /nfs/dbraw/zinc/40/46/42/555404642.db2.gz DPCOMDLICJKOCT-OAQYLSRUSA-N 1 2 488.592 4.460 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494471 555404643 /nfs/dbraw/zinc/40/46/43/555404643.db2.gz DPCOMDLICJKOCT-OAQYLSRUSA-N 1 2 488.592 4.460 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013500414 555440118 /nfs/dbraw/zinc/44/01/18/555440118.db2.gz DOADQHMYMZNLAT-ZCYQVOJMSA-N 1 2 494.640 4.407 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013500414 555440121 /nfs/dbraw/zinc/44/01/21/555440121.db2.gz DOADQHMYMZNLAT-ZCYQVOJMSA-N 1 2 494.640 4.407 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013500566 555441371 /nfs/dbraw/zinc/44/13/71/555441371.db2.gz CXUYVVNFCMRENC-XMMPIXPASA-N 1 2 466.630 4.218 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013500566 555441376 /nfs/dbraw/zinc/44/13/76/555441376.db2.gz CXUYVVNFCMRENC-XMMPIXPASA-N 1 2 466.630 4.218 40 0 JIABLO CCC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500893 555445168 /nfs/dbraw/zinc/44/51/68/555445168.db2.gz HKSVBQKPLSSPTP-UPVQGACJSA-N 1 2 490.608 4.295 40 0 JIABLO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500893 555445173 /nfs/dbraw/zinc/44/51/73/555445173.db2.gz HKSVBQKPLSSPTP-UPVQGACJSA-N 1 2 490.608 4.295 40 0 JIABLO Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 ZINC000013505154 555465533 /nfs/dbraw/zinc/46/55/33/555465533.db2.gz ZTPGTLLIMABFAH-QFIPXVFZSA-N 1 2 483.016 4.321 40 0 JIABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000020049329 555618780 /nfs/dbraw/zinc/61/87/80/555618780.db2.gz TYTBFUBTFJDJKL-VWLOTQADSA-N 1 2 458.543 4.170 40 0 JIABLO COc1ccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3C(=O)Nc3ccc(Cl)cc3)n2)cc1 ZINC000015675985 555935783 /nfs/dbraw/zinc/93/57/83/555935783.db2.gz AZROFKIYTWBSMV-IBGZPJMESA-N 1 2 450.886 4.453 40 0 biogenic,in-vitro JIABLO COc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3C(=O)Nc3ccc(Cl)cc3)n2)cc1 ZINC000015675985 555935786 /nfs/dbraw/zinc/93/57/86/555935786.db2.gz AZROFKIYTWBSMV-IBGZPJMESA-N 1 2 450.886 4.453 40 0 biogenic,in-vitro JIABLO CCOC(=O)c1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3cccc(C)c3)no2)cc1 ZINC000015707191 555952854 /nfs/dbraw/zinc/95/28/54/555952854.db2.gz JXYBYJHLZUSEHE-NRFANRHFSA-N 1 2 472.505 4.276 40 0 biogenic,in-vitro JIABLO CCOC(=O)c1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3cccc(C)c3)no2)cc1 ZINC000015707191 555952857 /nfs/dbraw/zinc/95/28/57/555952857.db2.gz JXYBYJHLZUSEHE-NRFANRHFSA-N 1 2 472.505 4.276 40 0 biogenic,in-vitro JIABLO COc1ccc(OC)c(C(=O)[C@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000015996362 556103319 /nfs/dbraw/zinc/10/33/19/556103319.db2.gz XNTOPXWHZWCKPS-BKKFENPESA-N 1 2 486.568 4.230 40 0 JIABLO COc1ccc(OC)c(C(=O)[C@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000015996362 556103322 /nfs/dbraw/zinc/10/33/22/556103322.db2.gz XNTOPXWHZWCKPS-BKKFENPESA-N 1 2 486.568 4.230 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000015998859 556104017 /nfs/dbraw/zinc/10/40/17/556104017.db2.gz KTAILKMMKASGQV-KLSTYFJDSA-N 1 2 476.747 4.078 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000015998859 556104021 /nfs/dbraw/zinc/10/40/21/556104021.db2.gz KTAILKMMKASGQV-KLSTYFJDSA-N 1 2 476.747 4.078 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000013023216 556212400 /nfs/dbraw/zinc/21/24/00/556212400.db2.gz CARXPPPRFAEQTJ-CLOONOSVSA-N 1 2 456.594 4.141 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000013023216 556212402 /nfs/dbraw/zinc/21/24/02/556212402.db2.gz CARXPPPRFAEQTJ-CLOONOSVSA-N 1 2 456.594 4.141 40 0 JIABLO COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)[N@@H+](C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 ZINC000013058687 556254162 /nfs/dbraw/zinc/25/41/62/556254162.db2.gz XNKGFLZXLXPLSX-HFOXQMJASA-N 1 2 479.573 4.355 40 0 JIABLO COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)[N@H+](C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 ZINC000013058687 556254164 /nfs/dbraw/zinc/25/41/64/556254164.db2.gz XNKGFLZXLXPLSX-HFOXQMJASA-N 1 2 479.573 4.355 40 0 JIABLO COC(=O)c1ccc2[nH]c(CO[C@H]3C[N@H+](Cc4ccc(C(F)(F)F)cc4)C[C@H]3F)nc2c1 ZINC000096112381 560060606 /nfs/dbraw/zinc/06/06/06/560060606.db2.gz LVIJDVFEZBLVDQ-APWZRJJASA-N 1 2 451.420 4.107 40 0 biogenic,in-vitro JIABLO COC(=O)c1ccc2[nH]c(CO[C@H]3C[N@@H+](Cc4ccc(C(F)(F)F)cc4)C[C@H]3F)nc2c1 ZINC000096112381 560060607 /nfs/dbraw/zinc/06/06/07/560060607.db2.gz LVIJDVFEZBLVDQ-APWZRJJASA-N 1 2 451.420 4.107 40 0 biogenic,in-vitro JIABLO CCOC(=O)C1CC[NH+]([C@@H](c2nnnn2C2CCCCC2)c2cc3ccc(C)c(C)c3[nH]c2=O)CC1 ZINC000008670445 562949125 /nfs/dbraw/zinc/94/91/25/562949125.db2.gz SAPQSWUQYLWOEW-XMMPIXPASA-N 1 2 492.624 4.413 40 0 JIABLO Cc1nc2cc(C(F)(F)F)ccc2n1C1CC[NH+](Cc2nnnn2CCc2ccccc2)CC1 ZINC000008677921 562950672 /nfs/dbraw/zinc/95/06/72/562950672.db2.gz GDZGRRZFXQCXCR-UHFFFAOYSA-N 1 2 469.515 4.430 40 0 JIABLO Cc1cc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(Br)cc1Br ZINC000054362996 569590130 /nfs/dbraw/zinc/59/01/30/569590130.db2.gz UTCAAJBACVJNSY-UHFFFAOYSA-N 1 2 488.245 4.027 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000033937334 569638985 /nfs/dbraw/zinc/63/89/85/569638985.db2.gz DOADQHMYMZNLAT-UKILVPOCSA-N 1 2 494.640 4.407 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000033937334 569638986 /nfs/dbraw/zinc/63/89/86/569638986.db2.gz DOADQHMYMZNLAT-UKILVPOCSA-N 1 2 494.640 4.407 40 0 JIABLO COc1cc2c(cc1OC)C[N@@H+]([C@H]1CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C1=O)CC2 ZINC000102332230 569812516 /nfs/dbraw/zinc/81/25/16/569812516.db2.gz CKIHARIZEMGVHQ-KRWDZBQOSA-N 1 2 468.859 4.066 40 0 JIABLO COc1cc2c(cc1OC)C[N@H+]([C@H]1CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C1=O)CC2 ZINC000102332230 569812517 /nfs/dbraw/zinc/81/25/17/569812517.db2.gz CKIHARIZEMGVHQ-KRWDZBQOSA-N 1 2 468.859 4.066 40 0 JIABLO COc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)c2cccs2)cc1 ZINC000103537029 569835980 /nfs/dbraw/zinc/83/59/80/569835980.db2.gz BPVUKDFLTUMRHL-YCAMKHIRSA-N 1 2 470.550 4.151 40 0 JIABLO COc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)c2cccs2)cc1 ZINC000103537029 569835981 /nfs/dbraw/zinc/83/59/81/569835981.db2.gz BPVUKDFLTUMRHL-YCAMKHIRSA-N 1 2 470.550 4.151 40 0 JIABLO O=C(c1cccs1)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000049918956 569850386 /nfs/dbraw/zinc/85/03/86/569850386.db2.gz ZUTAOFSIUWNCIJ-GKADARQASA-N 1 2 489.984 4.416 40 0 JIABLO O=C(c1cccs1)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000049918956 569850387 /nfs/dbraw/zinc/85/03/87/569850387.db2.gz ZUTAOFSIUWNCIJ-GKADARQASA-N 1 2 489.984 4.416 40 0 JIABLO O=C1C[C@@H](N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000105330954 569852811 /nfs/dbraw/zinc/85/28/11/569852811.db2.gz PIKUCMGWKHMRDN-XMMPIXPASA-N 1 2 479.502 4.143 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1CC[NH+]1CCOCC1 ZINC000223156042 569901380 /nfs/dbraw/zinc/90/13/80/569901380.db2.gz GJEYWIOEBDGIIH-DHIUTWEWSA-N 1 2 466.632 4.131 40 0 JIABLO O=C(NCCCn1cc[nH+]c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408702310 570022429 /nfs/dbraw/zinc/02/24/29/570022429.db2.gz BBWIFXOSPSVDQU-QHCPKHFHSA-N 1 2 454.983 4.131 40 0 JIABLO CCCC[C@]1(C(=O)OCC)[NH2+][C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 ZINC000245230088 570056400 /nfs/dbraw/zinc/05/64/00/570056400.db2.gz LKMFXSOITMMFPV-HULNYRCFSA-N 1 2 470.591 4.089 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500355 570101524 /nfs/dbraw/zinc/10/15/24/570101524.db2.gz GANUVMIOQGIQDU-GGAORHGYSA-N 1 2 482.629 4.459 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500355 570101525 /nfs/dbraw/zinc/10/15/25/570101525.db2.gz GANUVMIOQGIQDU-GGAORHGYSA-N 1 2 482.629 4.459 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@@H](Cc2cccc3ncccc23)C1 ZINC000257209325 570110797 /nfs/dbraw/zinc/11/07/97/570110797.db2.gz BPYPLFUTTDRACU-QFIPXVFZSA-N 1 2 459.590 4.041 40 0 JIABLO Cc1cccnc1C[N@@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 ZINC000257211751 570111564 /nfs/dbraw/zinc/11/15/64/570111564.db2.gz CAGOIOVHQYRSAW-VWLOTQADSA-N 1 2 458.002 4.096 40 0 JIABLO Cc1cccnc1C[N@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 ZINC000257211751 570111565 /nfs/dbraw/zinc/11/15/65/570111565.db2.gz CAGOIOVHQYRSAW-VWLOTQADSA-N 1 2 458.002 4.096 40 0 JIABLO Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2cccc(Cn3cc[nH+]c3)c2)n1 ZINC000257234934 570118620 /nfs/dbraw/zinc/11/86/20/570118620.db2.gz GVQXKCJDESIANW-HSZRJFAPSA-N 1 2 456.525 4.477 40 0 JIABLO CC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)[C@H]3C[C@H]21 ZINC000257246886 570122141 /nfs/dbraw/zinc/12/21/41/570122141.db2.gz IWHDSEVLVONMSW-OUMDNPPYSA-N 1 2 459.546 4.169 40 0 JIABLO Cc1cc(C(=O)N(C)C[C@]2(O)CCCN(c3cc[nH+]c4ccncc43)C2)ccc1NCc1ccccn1 ZINC000257247478 570122392 /nfs/dbraw/zinc/12/23/92/570122392.db2.gz IZEYKOXPBZNBKE-GDLZYMKVSA-N 1 2 496.615 4.049 40 0 JIABLO Cc1nc(Nc2ccc(F)cn2)cc(C2CC[NH+](CC(=O)Nc3ccccc3OC(F)F)CC2)n1 ZINC000257264365 570127803 /nfs/dbraw/zinc/12/78/03/570127803.db2.gz LUBNHKXIAXRVJS-UHFFFAOYSA-N 1 2 486.498 4.482 40 0 JIABLO Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccccc3C[NH+]3CCOCC3)CC2)cc1 ZINC000257271233 570130037 /nfs/dbraw/zinc/13/00/37/570130037.db2.gz MXKXPXAQKMHNLL-UHFFFAOYSA-N 1 2 472.589 4.429 40 0 JIABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1[C@H](Cc2ccccc2)C[C@]2(C)NC(=O)CCC[C@H]12 ZINC000257295947 570137146 /nfs/dbraw/zinc/13/71/46/570137146.db2.gz RAOHNQKNLUJFTL-ATILKMQGSA-N 1 2 458.606 4.396 40 0 JIABLO COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H]2c2cccc(-c3c[nH+]cn3C)n2)ccn1 ZINC000257299247 570138150 /nfs/dbraw/zinc/13/81/50/570138150.db2.gz RPGVPCRVUBZWOV-XMMPIXPASA-N 1 2 453.546 4.454 40 0 JIABLO Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)CCn3c[nH+]c4cc(C)c(C)cc43)CC2)cn1 ZINC000257324131 570145696 /nfs/dbraw/zinc/14/56/96/570145696.db2.gz WNHLOOWAHNAUOD-VWLOTQADSA-N 1 2 488.636 4.075 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@H](Cc2cccc3ccncc32)CC1 ZINC000257342788 570151110 /nfs/dbraw/zinc/15/11/10/570151110.db2.gz ZQEAHBSTYXOILY-QHCPKHFHSA-N 1 2 473.617 4.431 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1cc(O)ccc1Br ZINC000261363859 570168288 /nfs/dbraw/zinc/16/82/88/570168288.db2.gz XQEAGUSLEOVTDY-HNNXBMFYSA-O 1 2 497.192 4.062 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(OCC)c1 ZINC000261366435 570169533 /nfs/dbraw/zinc/16/95/33/570169533.db2.gz ZSXBLLFZIPDGOV-HSZRJFAPSA-O 1 2 451.572 4.341 40 0 JIABLO Cc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C ZINC000001373167 194106905 /nfs/dbraw/zinc/10/69/05/194106905.db2.gz FDYXAPVASXIJIP-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO Cc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C ZINC000001373167 194106907 /nfs/dbraw/zinc/10/69/07/194106907.db2.gz FDYXAPVASXIJIP-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374536 194108991 /nfs/dbraw/zinc/10/89/91/194108991.db2.gz WZBNZMYHOWQBJP-VWLOTQADSA-N 1 2 484.560 4.318 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374536 194108993 /nfs/dbraw/zinc/10/89/93/194108993.db2.gz WZBNZMYHOWQBJP-VWLOTQADSA-N 1 2 484.560 4.318 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)CC)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594640 195352192 /nfs/dbraw/zinc/35/21/92/195352192.db2.gz GCDLYLUHFNWILO-QHCPKHFHSA-N 1 2 460.582 4.280 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)CC)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594640 195352194 /nfs/dbraw/zinc/35/21/94/195352194.db2.gz GCDLYLUHFNWILO-QHCPKHFHSA-N 1 2 460.582 4.280 40 0 JIABLO CC(C)c1ccc2[nH]c(=O)c(C[NH2+]c3ccc(N4CCN(c5ncccn5)CC4)cc3)cc2c1 ZINC000057712578 195357989 /nfs/dbraw/zinc/35/79/89/195357989.db2.gz UWTQLVFLPAKCJE-UHFFFAOYSA-N 1 2 454.578 4.380 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2ccc(Cl)cc2)cc1 ZINC000022430931 525505221 /nfs/dbraw/zinc/50/52/21/525505221.db2.gz XRQHXLXWHUPKNJ-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2cc(C)cc(C)c2)cc1 ZINC000022430495 525505308 /nfs/dbraw/zinc/50/53/08/525505308.db2.gz RZJUCPTUDXYAME-UHFFFAOYSA-N 1 2 488.613 4.309 40 0 JIABLO CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)cc2)cc1 ZINC000044844290 526051223 /nfs/dbraw/zinc/05/12/23/526051223.db2.gz OZAGBIJDSYXXRT-UHFFFAOYSA-N 1 2 492.626 4.349 40 0 JIABLO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000000883295 553819987 /nfs/dbraw/zinc/81/99/87/553819987.db2.gz QVIDWGQZJTVYMX-UHFFFAOYSA-N 1 2 471.026 4.021 40 0 JIABLO Cc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c(C)c1 ZINC000000885005 553823662 /nfs/dbraw/zinc/82/36/62/553823662.db2.gz OZKKXUPNQPTXPR-UHFFFAOYSA-N 1 2 478.662 4.293 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C(C)(C)CC)cc2c1 ZINC000000925899 553862097 /nfs/dbraw/zinc/86/20/97/553862097.db2.gz YFAUIDJVNPJHQM-UHFFFAOYSA-N 1 2 458.610 4.467 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C(C)(C)CC)cc2c1 ZINC000000925899 553862101 /nfs/dbraw/zinc/86/21/01/553862101.db2.gz YFAUIDJVNPJHQM-UHFFFAOYSA-N 1 2 458.610 4.467 40 0 JIABLO COc1ccc(OC)c(C(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000002401653 554186061 /nfs/dbraw/zinc/18/60/61/554186061.db2.gz HYEFXUCUMRPYIG-FICKONGGSA-N 1 2 494.547 4.098 40 0 JIABLO COc1ccc(OC)c(C(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000002401653 554186064 /nfs/dbraw/zinc/18/60/64/554186064.db2.gz HYEFXUCUMRPYIG-FICKONGGSA-N 1 2 494.547 4.098 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006321158 554530942 /nfs/dbraw/zinc/53/09/42/554530942.db2.gz MSWLAJBCJDCXON-GKVSMKOHSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006321158 554530945 /nfs/dbraw/zinc/53/09/45/554530945.db2.gz MSWLAJBCJDCXON-GKVSMKOHSA-N 1 2 472.593 4.010 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@H](C)C3)cc12 ZINC000006405757 554533527 /nfs/dbraw/zinc/53/35/27/554533527.db2.gz GNAFNXBJOILDMW-UPCLLVRISA-N 1 2 460.557 4.140 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@H](C)C3)cc12 ZINC000006405757 554533529 /nfs/dbraw/zinc/53/35/29/554533529.db2.gz GNAFNXBJOILDMW-UPCLLVRISA-N 1 2 460.557 4.140 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495487 555407578 /nfs/dbraw/zinc/40/75/78/555407578.db2.gz JYRPQUGRSSHXSG-FCHUYYIVSA-N 1 2 466.630 4.409 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495487 555407580 /nfs/dbraw/zinc/40/75/80/555407580.db2.gz JYRPQUGRSSHXSG-FCHUYYIVSA-N 1 2 466.630 4.409 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013499337 555430812 /nfs/dbraw/zinc/43/08/12/555430812.db2.gz NJEKYLBIISHMCQ-JOCHJYFZSA-N 1 2 466.611 4.075 40 0 JIABLO CCC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013499337 555430818 /nfs/dbraw/zinc/43/08/18/555430818.db2.gz NJEKYLBIISHMCQ-JOCHJYFZSA-N 1 2 466.611 4.075 40 0 JIABLO Cc1cccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000013500381 555439703 /nfs/dbraw/zinc/43/97/03/555439703.db2.gz LSHSIEAWUKBUFE-UPVQGACJSA-N 1 2 464.614 4.316 40 0 JIABLO Cc1cccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000013500381 555439707 /nfs/dbraw/zinc/43/97/07/555439707.db2.gz LSHSIEAWUKBUFE-UPVQGACJSA-N 1 2 464.614 4.316 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500389 555439802 /nfs/dbraw/zinc/43/98/02/555439802.db2.gz NSJHHWSMYYDMSI-GMAHTHKFSA-N 1 2 466.630 4.346 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500389 555439803 /nfs/dbraw/zinc/43/98/03/555439803.db2.gz NSJHHWSMYYDMSI-GMAHTHKFSA-N 1 2 466.630 4.346 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500731 555443491 /nfs/dbraw/zinc/44/34/91/555443491.db2.gz OSHLAGXWYLTDRF-UNMCSNQZSA-N 1 2 452.603 4.100 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500731 555443493 /nfs/dbraw/zinc/44/34/93/555443493.db2.gz OSHLAGXWYLTDRF-UNMCSNQZSA-N 1 2 452.603 4.100 40 0 JIABLO Cc1ccc(Cl)cc1N1CC[NH+]([C@H](CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 ZINC000013505153 555465550 /nfs/dbraw/zinc/46/55/50/555465550.db2.gz ZTPGTLLIMABFAH-JOCHJYFZSA-N 1 2 483.016 4.321 40 0 JIABLO CCCC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000013505568 555466944 /nfs/dbraw/zinc/46/69/44/555466944.db2.gz SFYOBXIYUPACSE-QHCPKHFHSA-N 1 2 482.604 4.126 40 0 JIABLO O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(c2ccccn2)CC1 ZINC000015017453 555858317 /nfs/dbraw/zinc/85/83/17/555858317.db2.gz CXLPPXKRRDPESG-RSXGOPAZSA-N 1 2 460.965 4.323 40 0 JIABLO O=C1C[C@@H](N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1 ZINC000022569054 555937100 /nfs/dbraw/zinc/93/71/00/555937100.db2.gz MRFVBGLXDAGPPV-XMMPIXPASA-N 1 2 461.512 4.004 40 0 JIABLO COc1ccc(C(=O)O[C@H](COCCC23CC4CC(CC(C4)C2)C3)C[NH+]2CCOCC2)cc1OC ZINC000026781904 556262953 /nfs/dbraw/zinc/26/29/53/556262953.db2.gz GIRXEVQVMKSWIG-SZBWURDLSA-N 1 2 487.637 4.185 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccccc1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019526619 556351234 /nfs/dbraw/zinc/35/12/34/556351234.db2.gz WLUHEFXYVXETQZ-AREMUKBSSA-N 1 2 480.572 4.183 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccccc1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019526619 556351235 /nfs/dbraw/zinc/35/12/35/556351235.db2.gz WLUHEFXYVXETQZ-AREMUKBSSA-N 1 2 480.572 4.183 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000008677404 562950717 /nfs/dbraw/zinc/95/07/17/562950717.db2.gz YJJBWOVORJHYDT-HSZRJFAPSA-N 1 2 495.672 4.056 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000008677404 562950718 /nfs/dbraw/zinc/95/07/18/562950718.db2.gz YJJBWOVORJHYDT-HSZRJFAPSA-N 1 2 495.672 4.056 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000059524625 569606543 /nfs/dbraw/zinc/60/65/43/569606543.db2.gz ILKVRSZPEAXSEL-JTHBVZDNSA-N 1 2 466.630 4.354 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000059524625 569606545 /nfs/dbraw/zinc/60/65/45/569606545.db2.gz ILKVRSZPEAXSEL-JTHBVZDNSA-N 1 2 466.630 4.354 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937090 569638401 /nfs/dbraw/zinc/63/84/01/569638401.db2.gz IWJLDTQCCHBPES-AOYPEHQESA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937090 569638403 /nfs/dbraw/zinc/63/84/03/569638403.db2.gz IWJLDTQCCHBPES-AOYPEHQESA-N 1 2 486.620 4.464 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000035833131 569713255 /nfs/dbraw/zinc/71/32/55/569713255.db2.gz NAPWZHSPJUSRDX-OZQHCQBDSA-N 1 2 476.747 4.078 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000035833131 569713256 /nfs/dbraw/zinc/71/32/56/569713256.db2.gz NAPWZHSPJUSRDX-OZQHCQBDSA-N 1 2 476.747 4.078 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1CC[NH+]1CCOCC1 ZINC000223155669 569901366 /nfs/dbraw/zinc/90/13/66/569901366.db2.gz ZUZPYOIZEVVVIK-SXOMAYOGSA-N 1 2 483.641 4.330 40 0 JIABLO CCCCOc1ccc([C@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408627411 569981171 /nfs/dbraw/zinc/98/11/71/569981171.db2.gz MDTUIXFHQRPDGQ-QHCPKHFHSA-N 1 2 463.538 4.055 40 0 JIABLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 ZINC000408959665 570085362 /nfs/dbraw/zinc/08/53/62/570085362.db2.gz CUKVUXAJULLOOF-STZFKDTASA-N 1 2 464.522 4.357 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500358 570101557 /nfs/dbraw/zinc/10/15/57/570101557.db2.gz GQCGWNFVIOHZSH-GGAORHGYSA-N 1 2 450.587 4.483 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500358 570101558 /nfs/dbraw/zinc/10/15/58/570101558.db2.gz GQCGWNFVIOHZSH-GGAORHGYSA-N 1 2 450.587 4.483 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500484 570101980 /nfs/dbraw/zinc/10/19/80/570101980.db2.gz QFIAJJXIDJERQE-NOZRDPDXSA-N 1 2 472.593 4.416 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500484 570101982 /nfs/dbraw/zinc/10/19/82/570101982.db2.gz QFIAJJXIDJERQE-NOZRDPDXSA-N 1 2 472.593 4.416 40 0 JIABLO CCc1[nH+]ccn1-c1ccc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(OC)cc4)o3)C2)cn1 ZINC000257219282 570113947 /nfs/dbraw/zinc/11/39/47/570113947.db2.gz DGHPKEOVRPAMOE-NRFANRHFSA-N 1 2 471.561 4.437 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC(Cc2cccc3cccnc32)CC1 ZINC000257244795 570121487 /nfs/dbraw/zinc/12/14/87/570121487.db2.gz IMUKYFFUJDYBHF-UHFFFAOYSA-N 1 2 459.590 4.041 40 0 JIABLO Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)c2cccc(Cn3cc[nH+]c3)c2)n1 ZINC000257248388 570122785 /nfs/dbraw/zinc/12/27/85/570122785.db2.gz JDLFPVQARRTXNR-XMMPIXPASA-N 1 2 496.571 4.288 40 0 JIABLO Cc1nn(C)cc1NC(=O)C[N@H+]1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257252764 570123969 /nfs/dbraw/zinc/12/39/69/570123969.db2.gz JWBPNFTXEWHJDB-NRFANRHFSA-N 1 2 468.005 4.071 40 0 JIABLO Cc1nn(C)cc1NC(=O)C[N@@H+]1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257252764 570123970 /nfs/dbraw/zinc/12/39/70/570123970.db2.gz JWBPNFTXEWHJDB-NRFANRHFSA-N 1 2 468.005 4.071 40 0 JIABLO CC(=O)N1CC[N@H+](Cc2cccc(OC[C@H]3CCCO3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 ZINC000257301204 570138749 /nfs/dbraw/zinc/13/87/49/570138749.db2.gz RXJWSQVQSLAAET-SXOMAYOGSA-N 1 2 452.595 4.437 40 0 JIABLO CC(=O)N1CC[N@@H+](Cc2cccc(OC[C@H]3CCCO3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 ZINC000257301204 570138750 /nfs/dbraw/zinc/13/87/50/570138750.db2.gz RXJWSQVQSLAAET-SXOMAYOGSA-N 1 2 452.595 4.437 40 0 JIABLO Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4ccccc4C[NH+]4CCOCC4)C3)n2)c1 ZINC000257313217 570142434 /nfs/dbraw/zinc/14/24/34/570142434.db2.gz URKWJSYEUCKJCY-QHCPKHFHSA-N 1 2 472.589 4.429 40 0 JIABLO Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3ccccc3C[NH+]3CCOCC3)CC2)n1 ZINC000257325009 570145936 /nfs/dbraw/zinc/14/59/36/570145936.db2.gz WRBSYVZPEVFUOE-UHFFFAOYSA-N 1 2 472.589 4.429 40 0 JIABLO COCCNc1nc([C@H]2CCC[N@H+](CC(=O)Nc3nc(C)c(C)s3)C2)cc2ccccc21 ZINC000257328248 570146888 /nfs/dbraw/zinc/14/68/88/570146888.db2.gz XEVDPTKBRPDXPC-IBGZPJMESA-N 1 2 453.612 4.185 40 0 JIABLO COCCNc1nc([C@H]2CCC[N@@H+](CC(=O)Nc3nc(C)c(C)s3)C2)cc2ccccc21 ZINC000257328248 570146889 /nfs/dbraw/zinc/14/68/89/570146889.db2.gz XEVDPTKBRPDXPC-IBGZPJMESA-N 1 2 453.612 4.185 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC(Cc2cccc3cccnc32)CC1 ZINC000257329360 570147396 /nfs/dbraw/zinc/14/73/96/570147396.db2.gz XJPLPYYVRILGFT-UHFFFAOYSA-N 1 2 459.590 4.041 40 0 JIABLO O=C(C[N@H+]1C[C@@H](c2cccc(F)c2)[C@]2(C1)CCCC(=O)N2)Nc1ncc(Cc2ccccc2F)s1 ZINC000257332207 570148066 /nfs/dbraw/zinc/14/80/66/570148066.db2.gz XWFZDQYWTIAHEO-HFZDXXHNSA-N 1 2 496.583 4.089 40 0 JIABLO O=C(C[N@@H+]1C[C@@H](c2cccc(F)c2)[C@]2(C1)CCCC(=O)N2)Nc1ncc(Cc2ccccc2F)s1 ZINC000257332207 570148067 /nfs/dbraw/zinc/14/80/67/570148067.db2.gz XWFZDQYWTIAHEO-HFZDXXHNSA-N 1 2 496.583 4.089 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3cccc(C)c3)c(OC)c2)N2NC=NC2=[NH+]1 ZINC000409182907 570160054 /nfs/dbraw/zinc/16/00/54/570160054.db2.gz PYDHFNMQYBIUBW-DEOSSOPVSA-N 1 2 462.550 4.459 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3cccc(C)c3)c(OC)c2)N2NC=[NH+]C2=N1 ZINC000409182907 570160056 /nfs/dbraw/zinc/16/00/56/570160056.db2.gz PYDHFNMQYBIUBW-DEOSSOPVSA-N 1 2 462.550 4.459 40 0 JIABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2C)cc1 ZINC000408547815 570193975 /nfs/dbraw/zinc/19/39/75/570193975.db2.gz NHSUFUOWKQXVKZ-UHFFFAOYSA-N 1 2 463.603 4.062 40 0 JIABLO Cc1cc(C)c2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 ZINC000001373165 194106855 /nfs/dbraw/zinc/10/68/55/194106855.db2.gz VCQVCLSFXVEIGM-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO Cc1cc(C)c2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 ZINC000001373165 194106859 /nfs/dbraw/zinc/10/68/59/194106859.db2.gz VCQVCLSFXVEIGM-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO Cc1cc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1C ZINC000001373161 194106962 /nfs/dbraw/zinc/10/69/62/194106962.db2.gz ULTVTUCDTPVVGV-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO Cc1cc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1C ZINC000001373161 194106965 /nfs/dbraw/zinc/10/69/65/194106965.db2.gz ULTVTUCDTPVVGV-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374098 194108212 /nfs/dbraw/zinc/10/82/12/194108212.db2.gz OVAURXJUMIWNAH-QFIPXVFZSA-N 1 2 488.592 4.460 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374098 194108215 /nfs/dbraw/zinc/10/82/15/194108215.db2.gz OVAURXJUMIWNAH-QFIPXVFZSA-N 1 2 488.592 4.460 40 0 JIABLO CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000003550366 194336834 /nfs/dbraw/zinc/33/68/34/194336834.db2.gz REGHPEPCJSMNDW-UHFFFAOYSA-N 1 2 495.586 4.296 40 0 JIABLO CCOc1ccc2nc(NC(=O)C[NH+]3CCC(NC(=O)Nc4ccc(F)cc4)CC3)sc2c1 ZINC000012644574 195073511 /nfs/dbraw/zinc/07/35/11/195073511.db2.gz PASUWUUEZXUDEO-UHFFFAOYSA-N 1 2 471.558 4.059 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640779 195354705 /nfs/dbraw/zinc/35/47/05/195354705.db2.gz UYXHQAWVMYPGGQ-REWPJTCUSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640779 195354708 /nfs/dbraw/zinc/35/47/08/195354708.db2.gz UYXHQAWVMYPGGQ-REWPJTCUSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641709 195355897 /nfs/dbraw/zinc/35/58/97/195355897.db2.gz MVXHRGOBUITNTJ-XUZZJYLKSA-N 1 2 464.614 4.379 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000057641709 195355900 /nfs/dbraw/zinc/35/59/00/195355900.db2.gz MVXHRGOBUITNTJ-XUZZJYLKSA-N 1 2 464.614 4.379 40 0 JIABLO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)ccc1C ZINC000020489048 525271088 /nfs/dbraw/zinc/27/10/88/525271088.db2.gz YVRGOYQWWLMMRO-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)ccc2C)cc1 ZINC000020491618 525295810 /nfs/dbraw/zinc/29/58/10/525295810.db2.gz WRGXJELGCIXOPL-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2ccc(Cl)cc2)cc1 ZINC000022430925 525505501 /nfs/dbraw/zinc/50/55/01/525505501.db2.gz GCAJEHSVRSPIBQ-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000044884495 526650272 /nfs/dbraw/zinc/65/02/72/526650272.db2.gz GVDDJROVVHHHNC-UHFFFAOYSA-N 1 2 472.998 4.020 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495470 555407808 /nfs/dbraw/zinc/40/78/08/555407808.db2.gz UQILWCNJKAYUAU-ZCYQVOJMSA-N 1 2 490.583 4.143 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495470 555407811 /nfs/dbraw/zinc/40/78/11/555407811.db2.gz UQILWCNJKAYUAU-ZCYQVOJMSA-N 1 2 490.583 4.143 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500866 555444936 /nfs/dbraw/zinc/44/49/36/555444936.db2.gz KLUUJUPDBBDJRD-FCHUYYIVSA-N 1 2 466.630 4.491 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500866 555444938 /nfs/dbraw/zinc/44/49/38/555444938.db2.gz KLUUJUPDBBDJRD-FCHUYYIVSA-N 1 2 466.630 4.491 40 0 JIABLO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010055170 555607933 /nfs/dbraw/zinc/60/79/33/555607933.db2.gz GCPHDXNODQHZSS-UHFFFAOYSA-N 1 2 469.632 4.465 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](c1ccc2ncccc2c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020098628 555633140 /nfs/dbraw/zinc/63/31/40/555633140.db2.gz SXGVPWBSDOQTOM-AREMUKBSSA-N 1 2 499.619 4.002 40 0 JIABLO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2-n2cc[nH+]c2)cc1)c1cccc(Cl)c1 ZINC000022532834 555932731 /nfs/dbraw/zinc/93/27/31/555932731.db2.gz PYKOKXUONXAPOG-UHFFFAOYSA-N 1 2 495.004 4.422 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)cc2c1 ZINC000013065572 556264038 /nfs/dbraw/zinc/26/40/38/556264038.db2.gz OIOSMSUVZYWAJY-UHFFFAOYSA-N 1 2 476.556 4.046 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)cc2c1 ZINC000013065572 556264039 /nfs/dbraw/zinc/26/40/39/556264039.db2.gz OIOSMSUVZYWAJY-UHFFFAOYSA-N 1 2 476.556 4.046 40 0 JIABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000030859953 556381293 /nfs/dbraw/zinc/38/12/93/556381293.db2.gz YCBAPQZGDZQYKR-UHFFFAOYSA-N 1 2 466.950 4.257 40 0 JIABLO COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cn3cc[nH+]c3)cc2)cc1OC ZINC000030942053 556388865 /nfs/dbraw/zinc/38/88/65/556388865.db2.gz CYNZEACUQFJOAW-UHFFFAOYSA-N 1 2 484.556 4.173 40 0 JIABLO O=C(Nc1cccc(F)c1)N1CCC(O)(c2csc(C[N@@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225474499 560043178 /nfs/dbraw/zinc/04/31/78/560043178.db2.gz GIUKGNIBLUOAET-UHFFFAOYSA-N 1 2 466.582 4.356 40 0 biogenic,in-vitro JIABLO O=C(Nc1cccc(F)c1)N1CCC(O)(c2csc(C[N@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225474499 560043179 /nfs/dbraw/zinc/04/31/79/560043179.db2.gz GIUKGNIBLUOAET-UHFFFAOYSA-N 1 2 466.582 4.356 40 0 biogenic,in-vitro JIABLO O=C(Nc1ccc(F)cc1)N1CCC(O)(c2csc(C[N@@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225474294 560043209 /nfs/dbraw/zinc/04/32/09/560043209.db2.gz DNJHSRCORRIEPQ-UHFFFAOYSA-N 1 2 466.582 4.356 40 0 biogenic,in-vitro JIABLO O=C(Nc1ccc(F)cc1)N1CCC(O)(c2csc(C[N@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225474294 560043210 /nfs/dbraw/zinc/04/32/10/560043210.db2.gz DNJHSRCORRIEPQ-UHFFFAOYSA-N 1 2 466.582 4.356 40 0 biogenic,in-vitro JIABLO Cc1cccc2cc(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000033937321 569638822 /nfs/dbraw/zinc/63/88/22/569638822.db2.gz LSHSIEAWUKBUFE-ISKFKSNPSA-N 1 2 464.614 4.316 40 0 JIABLO Cc1cccc2cc(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 ZINC000033937321 569638823 /nfs/dbraw/zinc/63/88/23/569638823.db2.gz LSHSIEAWUKBUFE-ISKFKSNPSA-N 1 2 464.614 4.316 40 0 JIABLO Cc1nn(C)cc1C[NH+]1CCN(C(=O)c2cc(C3CC3)nc3c2c(C2CC2)nn3-c2ccccc2)CC1 ZINC000036611670 569777648 /nfs/dbraw/zinc/77/76/48/569777648.db2.gz YELLEBDVOCBSFW-UHFFFAOYSA-N 1 2 495.631 4.175 40 0 JIABLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000041091750 569837593 /nfs/dbraw/zinc/83/75/93/569837593.db2.gz GGLXZGHKQAWIHB-UHFFFAOYSA-N 1 2 450.604 4.490 40 0 JIABLO COc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1Cl ZINC000108042556 569858433 /nfs/dbraw/zinc/85/84/33/569858433.db2.gz HKQNQCUVUVPPJV-UHFFFAOYSA-N 1 2 456.995 4.445 40 0 JIABLO C[NH+](C)/C=C/C(=O)Nc1cc2c(cc1O[C@H]1CCOC1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000220474689 569883562 /nfs/dbraw/zinc/88/35/62/569883562.db2.gz VIVMNDCFIZHJAT-ZKKXHLJNSA-N 1 2 471.920 4.347 40 0 JIABLO COc1cc(C)c(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000222887192 569893608 /nfs/dbraw/zinc/89/36/08/569893608.db2.gz HQQSWDZLGPHXJO-UHFFFAOYSA-N 1 2 450.604 4.408 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CC[NH+]1CCOCC1 ZINC000223157087 569901479 /nfs/dbraw/zinc/90/14/79/569901479.db2.gz XLFBIDHHGJPXHU-GOTSBHOMSA-N 1 2 469.010 4.300 40 0 JIABLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1Cc1ccccc1 ZINC000223181293 569902389 /nfs/dbraw/zinc/90/23/89/569902389.db2.gz KKGMRVAQABXTPR-SXOMAYOGSA-N 1 2 489.689 4.243 40 0 JIABLO CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223200693 569903254 /nfs/dbraw/zinc/90/32/54/569903254.db2.gz AHFVQSOWWHWRPN-FTJBHMTQSA-N 1 2 492.645 4.435 40 0 JIABLO Nc1ccc(-c2ccc(C(=O)N3CCC(c4nccnc4Oc4ccc(F)cc4)CC3)cn2)c[nH+]1 ZINC000257253583 570124396 /nfs/dbraw/zinc/12/43/96/570124396.db2.gz JZLZCNDLCCXIGN-UHFFFAOYSA-N 1 2 470.508 4.467 40 0 JIABLO Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)c2ccccc2Cn2cc[nH+]c2)c1 ZINC000257310344 570141555 /nfs/dbraw/zinc/14/15/55/570141555.db2.gz UERZNYHTXALTCN-IZZNHLLZSA-N 1 2 456.590 4.426 40 0 JIABLO CC(=O)Nc1ccc(NC(=O)C[N@@H+]2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)c(Cl)c1 ZINC000257323695 570145676 /nfs/dbraw/zinc/14/56/76/570145676.db2.gz WLMNCUBWULYBSN-SFHVURJKSA-N 1 2 455.942 4.174 40 0 JIABLO CC(=O)Nc1ccc(NC(=O)C[N@H+]2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)c(Cl)c1 ZINC000257323695 570145677 /nfs/dbraw/zinc/14/56/77/570145677.db2.gz WLMNCUBWULYBSN-SFHVURJKSA-N 1 2 455.942 4.174 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@@H](Cc2cccc3ccncc32)CC1 ZINC000257342787 570151108 /nfs/dbraw/zinc/15/11/08/570151108.db2.gz ZQEAHBSTYXOILY-HSZRJFAPSA-N 1 2 473.617 4.431 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(OC)c(O)c1 ZINC000261365039 570168935 /nfs/dbraw/zinc/16/89/35/570168935.db2.gz PORRKRDGQQAYJA-IBGZPJMESA-O 1 2 490.403 4.478 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc2c(c1)OCO2 ZINC000261365564 570169035 /nfs/dbraw/zinc/16/90/35/570169035.db2.gz TWCYTVBLFGZLAQ-HSZRJFAPSA-O 1 2 465.555 4.061 40 0 JIABLO CC(C)[C@@H](CO)Nc1nc(Nc2ccc(I)cc2Cl)cc(C2CC2)[nH+]1 ZINC000328972616 570180124 /nfs/dbraw/zinc/18/01/24/570180124.db2.gz DVWNDKTZCTVJBK-MRXNPFEDSA-N 1 2 472.758 4.784 40 0 JIABLO C[C@@H](CO)Nc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329022999 570182065 /nfs/dbraw/zinc/18/20/65/570182065.db2.gz OQAQPOSZCSGCRL-LBPRGKRZSA-N 1 2 467.289 4.305 40 0 JIABLO COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@@H]2c2ccccc2OCc2ccccc2)cc1 ZINC000408555766 570197055 /nfs/dbraw/zinc/19/70/55/570197055.db2.gz IHQZOUYSPIWXTG-RUZDIDTESA-N 1 2 467.529 4.446 40 0 JIABLO Cc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1 ZINC000000885003 193947245 /nfs/dbraw/zinc/94/72/45/193947245.db2.gz WHIIVQKVJRHZNH-UHFFFAOYSA-N 1 2 478.662 4.293 40 0 JIABLO Cc1cc(C)c2cc(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 ZINC000001371268 194105221 /nfs/dbraw/zinc/10/52/21/194105221.db2.gz NSVLJRIYAYVLKM-UHFFFAOYSA-N 1 2 468.985 4.165 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374752 194109053 /nfs/dbraw/zinc/10/90/53/194109053.db2.gz ILKZSLHZJJPWGT-VWLOTQADSA-N 1 2 484.560 4.318 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374752 194109055 /nfs/dbraw/zinc/10/90/55/194109055.db2.gz ILKZSLHZJJPWGT-VWLOTQADSA-N 1 2 484.560 4.318 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375233 194109923 /nfs/dbraw/zinc/10/99/23/194109923.db2.gz WQFNPHBXWVTAOO-NZQKXSOJSA-N 1 2 466.630 4.409 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375233 194109927 /nfs/dbraw/zinc/10/99/27/194109927.db2.gz WQFNPHBXWVTAOO-NZQKXSOJSA-N 1 2 466.630 4.409 40 0 JIABLO O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccccc1Br ZINC000001380605 194113136 /nfs/dbraw/zinc/11/31/36/194113136.db2.gz DKQIATHRVPBPBQ-UHFFFAOYSA-N 1 2 482.304 4.488 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006300842 194424590 /nfs/dbraw/zinc/42/45/90/194424590.db2.gz BCYUVSMMGAJLIE-VWLOTQADSA-N 1 2 472.593 4.010 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccccc1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594626 195352150 /nfs/dbraw/zinc/35/21/50/195352150.db2.gz KWRGBKDYGMBJHW-SANMLTNESA-N 1 2 480.572 4.183 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccccc1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594626 195352153 /nfs/dbraw/zinc/35/21/53/195352153.db2.gz KWRGBKDYGMBJHW-SANMLTNESA-N 1 2 480.572 4.183 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499536 521372176 /nfs/dbraw/zinc/37/21/76/521372176.db2.gz AXBZTLSONRCFBE-XMMPIXPASA-N 1 2 456.594 4.424 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499536 521372190 /nfs/dbraw/zinc/37/21/90/521372190.db2.gz AXBZTLSONRCFBE-XMMPIXPASA-N 1 2 456.594 4.424 40 0 JIABLO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC(=O)N(c3ccc(Oc4ccccc4)cc3)C1=O)CC2 ZINC000022609235 523030701 /nfs/dbraw/zinc/03/07/01/523030701.db2.gz JZNNHOLSGWXOMW-HSZRJFAPSA-N 1 2 458.514 4.186 40 0 JIABLO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC(=O)N(c3ccc(Oc4ccccc4)cc3)C1=O)CC2 ZINC000022609235 523030714 /nfs/dbraw/zinc/03/07/14/523030714.db2.gz JZNNHOLSGWXOMW-HSZRJFAPSA-N 1 2 458.514 4.186 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 ZINC000000925805 553861805 /nfs/dbraw/zinc/86/18/05/553861805.db2.gz HQIHWZUZPXJPOV-UHFFFAOYSA-N 1 2 464.573 4.116 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 ZINC000000925805 553861806 /nfs/dbraw/zinc/86/18/06/553861806.db2.gz HQIHWZUZPXJPOV-UHFFFAOYSA-N 1 2 464.573 4.116 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@H+](CCc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 ZINC000000926427 553862762 /nfs/dbraw/zinc/86/27/62/553862762.db2.gz QMKOASIEHXBZAR-UHFFFAOYSA-N 1 2 494.599 4.125 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@@H+](CCc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 ZINC000000926427 553862764 /nfs/dbraw/zinc/86/27/64/553862764.db2.gz QMKOASIEHXBZAR-UHFFFAOYSA-N 1 2 494.599 4.125 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006321380 554530950 /nfs/dbraw/zinc/53/09/50/554530950.db2.gz AFIZSJZVLNBXJV-RUZDIDTESA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006442386 554536444 /nfs/dbraw/zinc/53/64/44/554536444.db2.gz OZJDBTSLXHTMKA-GKVSMKOHSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006442386 554536448 /nfs/dbraw/zinc/53/64/48/554536448.db2.gz OZJDBTSLXHTMKA-GKVSMKOHSA-N 1 2 472.593 4.010 40 0 JIABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495449 555407574 /nfs/dbraw/zinc/40/75/74/555407574.db2.gz UVFHVAVAUPLECC-DQEYMECFSA-N 1 2 486.620 4.198 40 0 JIABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495449 555407576 /nfs/dbraw/zinc/40/75/76/555407576.db2.gz UVFHVAVAUPLECC-DQEYMECFSA-N 1 2 486.620 4.198 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498466 555420836 /nfs/dbraw/zinc/42/08/36/555420836.db2.gz ORJICTBOJPCUQL-DEOSSOPVSA-N 1 2 466.630 4.164 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498466 555420837 /nfs/dbraw/zinc/42/08/37/555420837.db2.gz ORJICTBOJPCUQL-DEOSSOPVSA-N 1 2 466.630 4.164 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498640 555422966 /nfs/dbraw/zinc/42/29/66/555422966.db2.gz VECCMFGJZQYFIU-NOZRDPDXSA-N 1 2 494.640 4.407 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498640 555422969 /nfs/dbraw/zinc/42/29/69/555422969.db2.gz VECCMFGJZQYFIU-NOZRDPDXSA-N 1 2 494.640 4.407 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499654 555433795 /nfs/dbraw/zinc/43/37/95/555433795.db2.gz WUPCPTLCOXYVHG-QHCPKHFHSA-N 1 2 466.630 4.362 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000013499654 555433797 /nfs/dbraw/zinc/43/37/97/555433797.db2.gz WUPCPTLCOXYVHG-QHCPKHFHSA-N 1 2 466.630 4.362 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500734 555443505 /nfs/dbraw/zinc/44/35/05/555443505.db2.gz UTGPDNXZJGEGMO-JTHBVZDNSA-N 1 2 482.629 4.191 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(OCC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500734 555443506 /nfs/dbraw/zinc/44/35/06/555443506.db2.gz UTGPDNXZJGEGMO-JTHBVZDNSA-N 1 2 482.629 4.191 40 0 JIABLO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500881 555444903 /nfs/dbraw/zinc/44/49/03/555444903.db2.gz QMLNAKPFLJAXLR-AHWVRZQESA-N 1 2 486.620 4.394 40 0 JIABLO CCC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500881 555444904 /nfs/dbraw/zinc/44/49/04/555444904.db2.gz QMLNAKPFLJAXLR-AHWVRZQESA-N 1 2 486.620 4.394 40 0 JIABLO CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501045 555446823 /nfs/dbraw/zinc/44/68/23/555446823.db2.gz PQFJJEXOOGOYMY-DEOSSOPVSA-N 1 2 492.599 4.045 40 0 JIABLO CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501045 555446826 /nfs/dbraw/zinc/44/68/26/555446826.db2.gz PQFJJEXOOGOYMY-DEOSSOPVSA-N 1 2 492.599 4.045 40 0 JIABLO CC(C)[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013504729 555464566 /nfs/dbraw/zinc/46/45/66/555464566.db2.gz LHKHZQAJCMFTQT-NRFANRHFSA-N 1 2 462.495 4.399 40 0 JIABLO Cn1c(SCc2ccccc2)nnc1[C@H]1CCC[N@H+](CC(=O)Nc2ccc3c(c2)CCC3)C1 ZINC000013565168 555501159 /nfs/dbraw/zinc/50/11/59/555501159.db2.gz STIKSOOHBTVFJS-QFIPXVFZSA-N 1 2 461.635 4.414 40 0 JIABLO Cn1c(SCc2ccccc2)nnc1[C@H]1CCC[N@@H+](CC(=O)Nc2ccc3c(c2)CCC3)C1 ZINC000013565168 555501163 /nfs/dbraw/zinc/50/11/63/555501163.db2.gz STIKSOOHBTVFJS-QFIPXVFZSA-N 1 2 461.635 4.414 40 0 JIABLO CC(C)C(=O)N1CCc2cc(-c3csc(NC(=O)C[N@@H+]4CCc5ccccc5C4)n3)ccc21 ZINC000013565779 555502827 /nfs/dbraw/zinc/50/28/27/555502827.db2.gz DNGNUHCYDWFJBV-UHFFFAOYSA-N 1 2 460.603 4.352 40 0 JIABLO CC(C)C(=O)N1CCc2cc(-c3csc(NC(=O)C[N@H+]4CCc5ccccc5C4)n3)ccc21 ZINC000013565779 555502829 /nfs/dbraw/zinc/50/28/29/555502829.db2.gz DNGNUHCYDWFJBV-UHFFFAOYSA-N 1 2 460.603 4.352 40 0 JIABLO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 ZINC000020040600 555613423 /nfs/dbraw/zinc/61/34/23/555613423.db2.gz XTBUKWRFKXPUOP-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3-n3cc[nH+]c3)ccc2C)cc1 ZINC000020105535 555639098 /nfs/dbraw/zinc/63/90/98/555639098.db2.gz WUUTVCGFHAZSID-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO COc1ccccc1C[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2ccc(F)cc2)CC1 ZINC000022928517 555979558 /nfs/dbraw/zinc/97/95/58/555979558.db2.gz JQEDGSRHPNXIKW-VWLOTQADSA-N 1 2 464.589 4.233 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](CCc3ccccc3C)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000019237128 556337317 /nfs/dbraw/zinc/33/73/17/556337317.db2.gz KFMZKAMHDZHOPO-UHFFFAOYSA-N 1 2 482.588 4.326 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](CCc3ccccc3C)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000019237128 556337322 /nfs/dbraw/zinc/33/73/22/556337322.db2.gz KFMZKAMHDZHOPO-UHFFFAOYSA-N 1 2 482.588 4.326 40 0 JIABLO O=S1(=O)C[C@H]2[C@@H](C1)[NH+]=C(SCc1ccc(Br)cc1)N2Cc1ccc(Cl)cc1 ZINC000032508716 556443488 /nfs/dbraw/zinc/44/34/88/556443488.db2.gz IRRVRGIHKKMYPJ-MSOLQXFVSA-N 1 2 485.856 4.373 40 0 JIABLO Cc1c(Cl)cccc1NC(=O)CSC1=[NH+][C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000032640343 556462213 /nfs/dbraw/zinc/46/22/13/556462213.db2.gz ZSNUWAARVHJWSX-RTBURBONSA-N 1 2 498.457 4.011 40 0 JIABLO CC1(C)[C@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)C[C@@H]1NC(=O)NCc1ccccc1 ZINC000067890368 560050131 /nfs/dbraw/zinc/05/01/31/560050131.db2.gz HZSOMQPKEHCKFW-KCWPFWIISA-N 1 2 487.648 4.453 40 0 biogenic,in-vitro JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1 ZINC000008617366 562948275 /nfs/dbraw/zinc/94/82/75/562948275.db2.gz FGXDPASLLXCEOD-UHFFFAOYSA-N 1 2 494.640 4.072 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1 ZINC000008617366 562948276 /nfs/dbraw/zinc/94/82/76/562948276.db2.gz FGXDPASLLXCEOD-UHFFFAOYSA-N 1 2 494.640 4.072 40 0 JIABLO O=C(c1ccccc1)[C@@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)[N@H+]2CCC[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000035190338 569678006 /nfs/dbraw/zinc/67/80/06/569678006.db2.gz QUGCUCOKYHBCCE-MAFAVJTRSA-N 1 2 483.955 4.355 40 0 JIABLO O=C(c1ccccc1)[C@@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)[N@@H+]2CCC[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000035190338 569678008 /nfs/dbraw/zinc/67/80/08/569678008.db2.gz QUGCUCOKYHBCCE-MAFAVJTRSA-N 1 2 483.955 4.355 40 0 JIABLO O=C1Nc2ccccc2[C@]12C(=C(O)c1ccccc1)[C@@]1(C(=O)Nc3ccc(Cl)cc31)[N@H+]1CCC[C@H]12 ZINC000035190338 569678010 /nfs/dbraw/zinc/67/80/10/569678010.db2.gz QUGCUCOKYHBCCE-MAFAVJTRSA-N 1 2 483.955 4.355 40 0 JIABLO O=C1Nc2ccccc2[C@]12C(=C(O)c1ccccc1)[C@@]1(C(=O)Nc3ccc(Cl)cc31)[N@@H+]1CCC[C@H]12 ZINC000035190338 569678012 /nfs/dbraw/zinc/67/80/12/569678012.db2.gz QUGCUCOKYHBCCE-MAFAVJTRSA-N 1 2 483.955 4.355 40 0 JIABLO CCc1ccc(OC)c(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000041091744 569837608 /nfs/dbraw/zinc/83/76/08/569837608.db2.gz NTQLYYGYZYHMAU-UHFFFAOYSA-N 1 2 450.604 4.354 40 0 JIABLO Cc1c(C)n(-c2ccccc2)c(C)c1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CC[NH+]1CCOCC1 ZINC000223164312 569901667 /nfs/dbraw/zinc/90/16/67/569901667.db2.gz YCPVDPAMMHQUAU-IZZNHLLZSA-N 1 2 475.662 4.102 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1CCC[NH+]1CCOCC1 ZINC000223193219 569902844 /nfs/dbraw/zinc/90/28/44/569902844.db2.gz XUSWODQHEFFBFS-RPWUZVMVSA-N 1 2 453.656 4.083 40 0 JIABLO CCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408618166 569976631 /nfs/dbraw/zinc/97/66/31/569976631.db2.gz DTOLXLLURULSMC-HSZRJFAPSA-N 1 2 463.538 4.055 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)C2CCCCC2)cc1 ZINC000408621523 569978308 /nfs/dbraw/zinc/97/83/08/569978308.db2.gz ONJMAUTUSWWKJH-DHZHZOJOSA-N 1 2 495.689 4.176 40 0 JIABLO CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccccc1)CC2=O ZINC000253401540 570096730 /nfs/dbraw/zinc/09/67/30/570096730.db2.gz NFZQOVFYDXVJFX-QQLRTLFNSA-N 1 2 475.633 4.017 40 0 JIABLO CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccccc1)CC2=O ZINC000253401540 570096732 /nfs/dbraw/zinc/09/67/32/570096732.db2.gz NFZQOVFYDXVJFX-QQLRTLFNSA-N 1 2 475.633 4.017 40 0 JIABLO CCC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500444 570101957 /nfs/dbraw/zinc/10/19/57/570101957.db2.gz OJIUSQYEHOQGRM-QPPBQGQZSA-N 1 2 476.581 4.399 40 0 JIABLO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500444 570101958 /nfs/dbraw/zinc/10/19/58/570101958.db2.gz OJIUSQYEHOQGRM-QPPBQGQZSA-N 1 2 476.581 4.399 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500477 570102027 /nfs/dbraw/zinc/10/20/27/570102027.db2.gz QCSSKBPCOAYSPD-FYYLOGMGSA-N 1 2 476.581 4.317 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500477 570102028 /nfs/dbraw/zinc/10/20/28/570102028.db2.gz QCSSKBPCOAYSPD-FYYLOGMGSA-N 1 2 476.581 4.317 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500633 570102403 /nfs/dbraw/zinc/10/24/03/570102403.db2.gz ZLPYMQPVJBAOFT-RTWAWAEBSA-N 1 2 452.603 4.431 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500633 570102404 /nfs/dbraw/zinc/10/24/04/570102404.db2.gz ZLPYMQPVJBAOFT-RTWAWAEBSA-N 1 2 452.603 4.431 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@H](Cc2cccc3ccncc32)CC1 ZINC000257201284 570108232 /nfs/dbraw/zinc/10/82/32/570108232.db2.gz AHAAULVUHHGCFR-QHCPKHFHSA-N 1 2 473.617 4.431 40 0 JIABLO O=C(CCc1ccccc1)N1C[C@@H]2CCCCN(C(=O)c3cccc(Cn4cc[nH+]c4)c3)[C@@H]2C1 ZINC000257209548 570110836 /nfs/dbraw/zinc/11/08/36/570110836.db2.gz BQVMPTWCXONOBL-IZZNHLLZSA-N 1 2 456.590 4.017 40 0 JIABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1CCCC[C@H]1C1CCN(C(=O)c2cnc(C)cn2)CC1 ZINC000257212609 570111916 /nfs/dbraw/zinc/11/19/16/570111916.db2.gz CEFIVCGKGGJFIE-VWLOTQADSA-N 1 2 488.636 4.157 40 0 JIABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCC[C@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 ZINC000257226473 570116035 /nfs/dbraw/zinc/11/60/35/570116035.db2.gz FKTJASIVAZGBGT-BWKNWUBXSA-N 1 2 451.954 4.428 40 0 JIABLO O=C(c1ccc(OCC[NH+]2CCOCC2)cc1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257241020 570120532 /nfs/dbraw/zinc/12/05/32/570120532.db2.gz HWHRPBWMEDNSTM-VWLOTQADSA-N 1 2 493.007 4.485 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@@H](Cc2ccnc3ccccc23)CC1 ZINC000257241433 570120665 /nfs/dbraw/zinc/12/06/65/570120665.db2.gz HYAJXHKMVCFOCM-HSZRJFAPSA-N 1 2 473.617 4.431 40 0 JIABLO CC(=O)Nc1ccc(NC(=O)C[NH+]2CCC([C@@]3(C)CCCCN(C(C)C)C3=O)CC2)c(Cl)c1 ZINC000257252208 570123712 /nfs/dbraw/zinc/12/37/12/570123712.db2.gz JTXYSXGWZAPPFT-RUZDIDTESA-N 1 2 477.049 4.376 40 0 JIABLO Cc1nn(C)cc1NC(=O)C[N@H+]1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257252765 570124022 /nfs/dbraw/zinc/12/40/22/570124022.db2.gz JWBPNFTXEWHJDB-OAQYLSRUSA-N 1 2 468.005 4.071 40 0 JIABLO Cc1nn(C)cc1NC(=O)C[N@@H+]1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257252765 570124023 /nfs/dbraw/zinc/12/40/23/570124023.db2.gz JWBPNFTXEWHJDB-OAQYLSRUSA-N 1 2 468.005 4.071 40 0 JIABLO COc1ccc(C[N@@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1O ZINC000257276078 570131423 /nfs/dbraw/zinc/13/14/23/570131423.db2.gz NSGLEGGWJKKUIO-SANMLTNESA-N 1 2 489.012 4.107 40 0 JIABLO COc1ccc(C[N@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1O ZINC000257276078 570131424 /nfs/dbraw/zinc/13/14/24/570131424.db2.gz NSGLEGGWJKKUIO-SANMLTNESA-N 1 2 489.012 4.107 40 0 JIABLO CCc1ccccc1NC(=O)C[NH+]1CCC2(CN(S(=O)(=O)Cc3ccccc3)C(C)(C)C2)CC1 ZINC000257303384 570139393 /nfs/dbraw/zinc/13/93/93/570139393.db2.gz SGZQEYMXUNKECK-UHFFFAOYSA-N 1 2 483.678 4.284 40 0 JIABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1CCCC[C@@H]1c1cc(C(=O)NC2CCCC2)[nH]n1 ZINC000257311527 570141875 /nfs/dbraw/zinc/14/18/75/570141875.db2.gz UJXSAQSBDSCIMD-XMMPIXPASA-N 1 2 462.598 4.274 40 0 JIABLO CC(=O)Nc1ccc(NC(=O)C[N@@H+]2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c(Cl)c1 ZINC000257323694 570145681 /nfs/dbraw/zinc/14/56/81/570145681.db2.gz WLMNCUBWULYBSN-GOSISDBHSA-N 1 2 455.942 4.174 40 0 JIABLO CC(=O)Nc1ccc(NC(=O)C[N@H+]2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c(Cl)c1 ZINC000257323694 570145682 /nfs/dbraw/zinc/14/56/82/570145682.db2.gz WLMNCUBWULYBSN-GOSISDBHSA-N 1 2 455.942 4.174 40 0 JIABLO Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)[nH+]c(N(C)C)n2)n[nH]1 ZINC000257333971 570148685 /nfs/dbraw/zinc/14/86/85/570148685.db2.gz YDYCCKRHYHOBPO-UHFFFAOYSA-N 1 2 471.968 4.205 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(O)c(Br)c1 ZINC000261362475 570167526 /nfs/dbraw/zinc/16/75/26/570167526.db2.gz DGMBSJIIFSRWLN-HNNXBMFYSA-O 1 2 497.192 4.062 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261363210 570167856 /nfs/dbraw/zinc/16/78/56/570167856.db2.gz PZESDOJKIYDRLO-HNNXBMFYSA-O 1 2 497.192 4.062 40 0 JIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Br)c(O)c(OC)c1 ZINC000261364309 570168403 /nfs/dbraw/zinc/16/84/03/570168403.db2.gz KOXYVDTVQVHHOJ-GOSISDBHSA-O 1 2 476.376 4.088 40 0 JIABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1cccc(Br)c1 ZINC000261364302 570168446 /nfs/dbraw/zinc/16/84/46/570168446.db2.gz KNODLTHJBDZMLI-FQEVSTJZSA-O 1 2 472.388 4.315 40 0 JIABLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc(Br)s1 ZINC000261364621 570168566 /nfs/dbraw/zinc/16/85/66/570168566.db2.gz MOJBGAMFSPWFSK-SFHVURJKSA-O 1 2 478.417 4.376 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1OC ZINC000261365308 570169016 /nfs/dbraw/zinc/16/90/16/570169016.db2.gz RHENTBWLEWDBQG-HSZRJFAPSA-O 1 2 451.572 4.341 40 0 JIABLO CCCCOc1ccccc1[C@@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21 ZINC000261365505 570169103 /nfs/dbraw/zinc/16/91/03/570169103.db2.gz SUILSSNGIFXHBX-HSZRJFAPSA-O 1 2 451.572 4.341 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C3CCCCC3)cc2c1 ZINC000000927776 193979791 /nfs/dbraw/zinc/97/97/91/193979791.db2.gz XZLFVEMHIYBFMR-UHFFFAOYSA-N 1 2 472.593 4.273 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C3CCCCC3)cc2c1 ZINC000000927776 193979794 /nfs/dbraw/zinc/97/97/94/193979794.db2.gz XZLFVEMHIYBFMR-UHFFFAOYSA-N 1 2 472.593 4.273 40 0 JIABLO Cc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000001373001 194106893 /nfs/dbraw/zinc/10/68/93/194106893.db2.gz XWOYVDYICQIZBJ-UHFFFAOYSA-N 1 2 482.563 4.255 40 0 JIABLO Cc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000001373001 194106895 /nfs/dbraw/zinc/10/68/95/194106895.db2.gz XWOYVDYICQIZBJ-UHFFFAOYSA-N 1 2 482.563 4.255 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccc(F)cc1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594653 195352033 /nfs/dbraw/zinc/35/20/33/195352033.db2.gz WBRCJMDDLGYERM-SANMLTNESA-N 1 2 498.562 4.322 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccc(F)cc1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594653 195352036 /nfs/dbraw/zinc/35/20/36/195352036.db2.gz WBRCJMDDLGYERM-SANMLTNESA-N 1 2 498.562 4.322 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCC1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594660 195352090 /nfs/dbraw/zinc/35/20/90/195352090.db2.gz PFCZEBFHJIQELJ-DEOSSOPVSA-N 1 2 458.566 4.250 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCC1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594660 195352091 /nfs/dbraw/zinc/35/20/91/195352091.db2.gz PFCZEBFHJIQELJ-DEOSSOPVSA-N 1 2 458.566 4.250 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000012466179 521285480 /nfs/dbraw/zinc/28/54/80/521285480.db2.gz PCEXAIGTHGXQNR-UZUQRXQVSA-N 1 2 450.587 4.240 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCC[C@@H](C)C3)cc2c1 ZINC000012466179 521285490 /nfs/dbraw/zinc/28/54/90/521285490.db2.gz PCEXAIGTHGXQNR-UZUQRXQVSA-N 1 2 450.587 4.240 40 0 JIABLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccccn4)n3)cn2)cc1 ZINC000049155243 523746638 /nfs/dbraw/zinc/74/66/38/523746638.db2.gz DAYOEKPJGCHJRQ-NRFANRHFSA-N 1 2 456.506 4.125 40 0 biogenic,in-vitro JIABLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccccn4)n3)cn2)cc1 ZINC000049155243 523746649 /nfs/dbraw/zinc/74/66/49/523746649.db2.gz DAYOEKPJGCHJRQ-NRFANRHFSA-N 1 2 456.506 4.125 40 0 biogenic,in-vitro JIABLO Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1)S(C)(=O)=O ZINC000020454204 525132638 /nfs/dbraw/zinc/13/26/38/525132638.db2.gz MLRQXOLQSLKEIZ-UHFFFAOYSA-N 1 2 474.586 4.077 40 0 JIABLO O=C(c1ccc(CN2CCCc3ccccc32)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020495915 526668895 /nfs/dbraw/zinc/66/88/95/526668895.db2.gz SQKBHYBWUXQHDH-UHFFFAOYSA-N 1 2 469.585 4.326 40 0 JIABLO O=C(COc1ccc(C2CCCCC2)cc1)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000016401471 526949756 /nfs/dbraw/zinc/94/97/56/526949756.db2.gz GXTYJTQHWKCMCW-UHFFFAOYSA-N 1 2 467.635 4.459 40 0 JIABLO Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 ZINC000020485835 527385890 /nfs/dbraw/zinc/38/58/90/527385890.db2.gz QJZNCTIZXVKJSX-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(OCc2ccccc2)cc1 ZINC000016480377 527459197 /nfs/dbraw/zinc/45/91/97/527459197.db2.gz LDUJOSNGPIPNSP-UHFFFAOYSA-N 1 2 461.587 4.225 40 0 JIABLO Cc1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2cc3cc(C)c(Cl)cc3[nH]c2=O)cc1 ZINC000000931576 553869936 /nfs/dbraw/zinc/86/99/36/553869936.db2.gz KDCQIDFPECTDJS-UHFFFAOYSA-N 1 2 485.053 4.330 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006300820 554529371 /nfs/dbraw/zinc/52/93/71/554529371.db2.gz NGLZXQBHLZRKFF-DEOSSOPVSA-N 1 2 460.557 4.140 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000006301188 554529736 /nfs/dbraw/zinc/52/97/36/554529736.db2.gz BTKJFIRKCQIIHR-SSOJOUAXSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000006301188 554529740 /nfs/dbraw/zinc/52/97/40/554529740.db2.gz BTKJFIRKCQIIHR-SSOJOUAXSA-N 1 2 472.593 4.010 40 0 JIABLO Cc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2cc1C ZINC000006321364 554530869 /nfs/dbraw/zinc/53/08/69/554530869.db2.gz YPGNGNXUFSKVET-XMMPIXPASA-N 1 2 460.557 4.140 40 0 JIABLO Nc1ccc(C(=O)Nc2cccc(OCc3[nH+]c(N)nc(N)c3-c3ccc(Cl)cc3)c2)cc1 ZINC000013283468 555371535 /nfs/dbraw/zinc/37/15/35/555371535.db2.gz UMIPBBQHWXSVHB-UHFFFAOYSA-N 1 2 460.925 4.375 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](Cc3ccco3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc12 ZINC000013499179 555428822 /nfs/dbraw/zinc/42/88/22/555428822.db2.gz VFJCBYDHAGKPKL-DHLKQENFSA-N 1 2 490.608 4.303 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](Cc3ccco3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc12 ZINC000013499179 555428824 /nfs/dbraw/zinc/42/88/24/555428824.db2.gz VFJCBYDHAGKPKL-DHLKQENFSA-N 1 2 490.608 4.303 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499433 555431329 /nfs/dbraw/zinc/43/13/29/555431329.db2.gz HQENXTPNTOTHKF-JTHBVZDNSA-N 1 2 466.630 4.409 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013499433 555431331 /nfs/dbraw/zinc/43/13/31/555431331.db2.gz HQENXTPNTOTHKF-JTHBVZDNSA-N 1 2 466.630 4.409 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499534 555432628 /nfs/dbraw/zinc/43/26/28/555432628.db2.gz UIJJMEJTFBEKAK-VWLOTQADSA-N 1 2 492.599 4.461 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499534 555432631 /nfs/dbraw/zinc/43/26/31/555432631.db2.gz UIJJMEJTFBEKAK-VWLOTQADSA-N 1 2 492.599 4.461 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[N@H+](CC)Cc3ccccc3)cc2c1 ZINC000019973308 555575940 /nfs/dbraw/zinc/57/59/40/555575940.db2.gz OGUFGEMSNCDCPP-QHCPKHFHSA-N 1 2 460.582 4.280 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[N@@H+](CC)Cc3ccccc3)cc2c1 ZINC000019973308 555575945 /nfs/dbraw/zinc/57/59/45/555575945.db2.gz OGUFGEMSNCDCPP-QHCPKHFHSA-N 1 2 460.582 4.280 40 0 JIABLO Cc1ccc(N(Cc2ccc(C(=O)NCc3ccccc3-n3cc[nH+]c3)cc2)S(C)(=O)=O)cc1C ZINC000020047376 555617801 /nfs/dbraw/zinc/61/78/01/555617801.db2.gz FVEFVVSYUFDRRL-UHFFFAOYSA-N 1 2 488.613 4.385 40 0 JIABLO S=C(NCC[NH+]1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1 ZINC000015303802 555893972 /nfs/dbraw/zinc/89/39/72/555893972.db2.gz BWRIJHMQJSMXNJ-UHFFFAOYSA-N 1 2 468.479 4.294 40 0 JIABLO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000027021383 556271052 /nfs/dbraw/zinc/27/10/52/556271052.db2.gz LWQNTWFGDNEYRB-UHFFFAOYSA-N 1 2 455.605 4.075 40 0 JIABLO O=C(c1c[nH]c2ccccc12)[C@H](O)[C@H](c1ccc(Cl)cc1)[NH+]1CCN(c2ccccn2)CC1 ZINC000018114875 556289700 /nfs/dbraw/zinc/28/97/00/556289700.db2.gz CXLPPXKRRDPESG-AZGAKELHSA-N 1 2 460.965 4.323 40 0 JIABLO Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@@H+]3CCc4ccccc4C3)cc2c1 ZINC000019220846 556335011 /nfs/dbraw/zinc/33/50/11/556335011.db2.gz QFDKOZNMPDQFBL-RUZDIDTESA-N 1 2 454.578 4.476 40 0 JIABLO Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[N@H+]3CCc4ccccc4C3)cc2c1 ZINC000019220846 556335013 /nfs/dbraw/zinc/33/50/13/556335013.db2.gz QFDKOZNMPDQFBL-RUZDIDTESA-N 1 2 454.578 4.476 40 0 JIABLO O=C(c1ccc(Oc2ccccc2)cc1)[C@H]([C@@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000019366184 556345765 /nfs/dbraw/zinc/34/57/65/556345765.db2.gz NJOSICCSVABOEX-IZLXSDGUSA-N 1 2 472.585 4.436 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499553 556349049 /nfs/dbraw/zinc/34/90/49/556349049.db2.gz PWDNPHSTKGXZJT-DEOSSOPVSA-N 1 2 456.594 4.424 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499553 556349051 /nfs/dbraw/zinc/34/90/51/556349051.db2.gz PWDNPHSTKGXZJT-DEOSSOPVSA-N 1 2 456.594 4.424 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000019568285 556354855 /nfs/dbraw/zinc/35/48/55/556354855.db2.gz UGBVNYXUCCOPRC-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000019568285 556354858 /nfs/dbraw/zinc/35/48/58/556354858.db2.gz UGBVNYXUCCOPRC-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937164 569638653 /nfs/dbraw/zinc/63/86/53/569638653.db2.gz OOLQURQGDKIDKL-NFBKMPQASA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937164 569638654 /nfs/dbraw/zinc/63/86/54/569638654.db2.gz OOLQURQGDKIDKL-NFBKMPQASA-N 1 2 478.622 4.217 40 0 JIABLO O=C(c1cccs1)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000035807663 569711764 /nfs/dbraw/zinc/71/17/64/569711764.db2.gz ZUTAOFSIUWNCIJ-KEUOWFLCSA-N 1 2 489.984 4.416 40 0 JIABLO O=C(c1cccs1)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3c2cccc3Cl)[C@@]12C(=O)Nc1ccccc12 ZINC000035807663 569711765 /nfs/dbraw/zinc/71/17/65/569711765.db2.gz ZUTAOFSIUWNCIJ-KEUOWFLCSA-N 1 2 489.984 4.416 40 0 JIABLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1Cc1ccccc1 ZINC000223181228 569902366 /nfs/dbraw/zinc/90/23/66/569902366.db2.gz KKGMRVAQABXTPR-KAYWLYCHSA-N 1 2 489.689 4.243 40 0 JIABLO Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1C ZINC000223197679 569903082 /nfs/dbraw/zinc/90/30/82/569903082.db2.gz KZLBHGKZTACNEJ-CLJLJLNGSA-N 1 2 475.662 4.184 40 0 JIABLO S=C(NCc1ccccc1C[NH+]1CCOCC1)Nc1ccc(Br)c(Cl)c1 ZINC000225778203 570021136 /nfs/dbraw/zinc/02/11/36/570021136.db2.gz AEAZGUMEHFEPSN-UHFFFAOYSA-N 1 2 454.821 4.421 40 0 JIABLO O=C(C[NH+]1CCC(c2cncc(Nc3cnc(Cl)s3)n2)CC1)Nc1c(F)cccc1F ZINC000257224513 570115382 /nfs/dbraw/zinc/11/53/82/570115382.db2.gz FCDFUCANTXTNPD-UHFFFAOYSA-N 1 2 464.929 4.426 40 0 JIABLO Cc1ccc(F)c(NC(=O)C[NH+]2CCC3(CN(S(=O)(=O)Cc4ccccc4)C(C)(C)C3)CC2)c1 ZINC000257225354 570115761 /nfs/dbraw/zinc/11/57/61/570115761.db2.gz FFWGCENWSCKJJE-UHFFFAOYSA-N 1 2 487.641 4.169 40 0 JIABLO Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)c2cccc(Cn3cc[nH+]c3)c2)n1 ZINC000257248387 570122748 /nfs/dbraw/zinc/12/27/48/570122748.db2.gz JDLFPVQARRTXNR-DEOSSOPVSA-N 1 2 496.571 4.288 40 0 JIABLO O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257268224 570129006 /nfs/dbraw/zinc/12/90/06/570129006.db2.gz MKTAVTHSCOCZSV-QFIPXVFZSA-N 1 2 459.521 4.384 40 0 JIABLO CC(=O)N1CC[N@H+](Cc2cccc(OC[C@@H]3CCCO3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 ZINC000257301202 570138804 /nfs/dbraw/zinc/13/88/04/570138804.db2.gz RXJWSQVQSLAAET-RRPNLBNLSA-N 1 2 452.595 4.437 40 0 JIABLO CC(=O)N1CC[N@@H+](Cc2cccc(OC[C@@H]3CCCO3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 ZINC000257301202 570138805 /nfs/dbraw/zinc/13/88/05/570138805.db2.gz RXJWSQVQSLAAET-RRPNLBNLSA-N 1 2 452.595 4.437 40 0 JIABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCC[C@]2(C[C@@H](Oc3cccc(Cl)c3)CO2)C1 ZINC000257311511 570141857 /nfs/dbraw/zinc/14/18/57/570141857.db2.gz UJVJXIMBDXAJQM-NOZRDPDXSA-N 1 2 451.954 4.428 40 0 JIABLO COCCNc1nc([C@@H]2CCC[N@H+](CC(=O)Nc3nc(C)c(C)s3)C2)cc2ccccc21 ZINC000257328249 570146970 /nfs/dbraw/zinc/14/69/70/570146970.db2.gz XEVDPTKBRPDXPC-LJQANCHMSA-N 1 2 453.612 4.185 40 0 JIABLO COCCNc1nc([C@@H]2CCC[N@@H+](CC(=O)Nc3nc(C)c(C)s3)C2)cc2ccccc21 ZINC000257328249 570146971 /nfs/dbraw/zinc/14/69/71/570146971.db2.gz XEVDPTKBRPDXPC-LJQANCHMSA-N 1 2 453.612 4.185 40 0 JIABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SCC)n[n+]2[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000261363415 570167921 /nfs/dbraw/zinc/16/79/21/570167921.db2.gz HDGKJONIUQXKJO-QFIPXVFZSA-O 1 2 485.973 4.324 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)cc1OC ZINC000261363142 570167930 /nfs/dbraw/zinc/16/79/30/570167930.db2.gz GETNEKBYJAXZQL-DEOSSOPVSA-O 1 2 481.598 4.350 40 0 JIABLO O=C(NCCCn1cc[nH+]c1)c1nc(-c2cnc(NCc3ccccc3)s2)n2ccccc12 ZINC000306143984 570178766 /nfs/dbraw/zinc/17/87/66/570178766.db2.gz YSPDFHOIZMRRTF-UHFFFAOYSA-N 1 2 457.563 4.087 40 0 JIABLO C[C@H](CO)Nc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329022998 570182084 /nfs/dbraw/zinc/18/20/84/570182084.db2.gz OQAQPOSZCSGCRL-GFCCVEGCSA-N 1 2 467.289 4.305 40 0 JIABLO COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@H]2c2cccc(OC)c2OCc2ccccc2)cc1 ZINC000408558018 570198712 /nfs/dbraw/zinc/19/87/12/570198712.db2.gz RNVKXGYGVNDOCE-VWLOTQADSA-N 1 2 497.555 4.455 40 0 JIABLO CC(=O)Nc1cccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2Cl)c1 ZINC000001346500 194099130 /nfs/dbraw/zinc/09/91/30/194099130.db2.gz JSRTZOGYZYLIKK-UHFFFAOYSA-N 1 2 452.927 4.158 40 0 JIABLO Cc1ccc2cc(C[N@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1C ZINC000001372967 194106785 /nfs/dbraw/zinc/10/67/85/194106785.db2.gz QVFVQQMQQUUTIE-UHFFFAOYSA-N 1 2 460.557 4.264 40 0 JIABLO Cc1ccc2cc(C[N@@H+](Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1C ZINC000001372967 194106788 /nfs/dbraw/zinc/10/67/88/194106788.db2.gz QVFVQQMQQUUTIE-UHFFFAOYSA-N 1 2 460.557 4.264 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000012711288 195095342 /nfs/dbraw/zinc/09/53/42/195095342.db2.gz PYHODRSSOIBNIG-VOIUYBSRSA-N 1 2 460.557 4.140 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000012711288 195095343 /nfs/dbraw/zinc/09/53/43/195095343.db2.gz PYHODRSSOIBNIG-VOIUYBSRSA-N 1 2 460.557 4.140 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[NH2+]c3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)cc2c1 ZINC000057712544 195358000 /nfs/dbraw/zinc/35/80/00/195358000.db2.gz MZDKVNSIEXKZJH-UHFFFAOYSA-N 1 2 456.546 4.312 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006198075 524058445 /nfs/dbraw/zinc/05/84/45/524058445.db2.gz WPAHGFIPDJSEDH-XDHUDOTRSA-N 1 2 460.557 4.086 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006198075 524058447 /nfs/dbraw/zinc/05/84/47/524058447.db2.gz WPAHGFIPDJSEDH-XDHUDOTRSA-N 1 2 460.557 4.086 40 0 JIABLO Cc1cc(C)cc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccccc2)c1 ZINC000022428086 524407726 /nfs/dbraw/zinc/40/77/26/524407726.db2.gz DHXPQTKIJXOGRR-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000033660218 527088654 /nfs/dbraw/zinc/08/86/54/527088654.db2.gz KTAILKMMKASGQV-UVLLPENVSA-N 1 2 476.747 4.078 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000033660218 527088664 /nfs/dbraw/zinc/08/86/64/527088664.db2.gz KTAILKMMKASGQV-UVLLPENVSA-N 1 2 476.747 4.078 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000000909836 553841300 /nfs/dbraw/zinc/84/13/00/553841300.db2.gz BTKJFIRKCQIIHR-NSYGIPOTSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000000909836 553841303 /nfs/dbraw/zinc/84/13/03/553841303.db2.gz BTKJFIRKCQIIHR-NSYGIPOTSA-N 1 2 472.593 4.010 40 0 JIABLO Cc1cc(C)c2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 ZINC000000927332 553864219 /nfs/dbraw/zinc/86/42/19/553864219.db2.gz VQLODUCLWVHQFJ-UHFFFAOYSA-N 1 2 456.594 4.491 40 0 JIABLO Cc1cc(C)c2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 ZINC000000927332 553864220 /nfs/dbraw/zinc/86/42/20/553864220.db2.gz VQLODUCLWVHQFJ-UHFFFAOYSA-N 1 2 456.594 4.491 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 ZINC000000927968 553865163 /nfs/dbraw/zinc/86/51/63/553865163.db2.gz ZMKFNIXMNVWDMI-UHFFFAOYSA-N 1 2 472.593 4.273 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 ZINC000000927968 553865166 /nfs/dbraw/zinc/86/51/66/553865166.db2.gz ZMKFNIXMNVWDMI-UHFFFAOYSA-N 1 2 472.593 4.273 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@H](C)C3)cc12 ZINC000006322185 554531465 /nfs/dbraw/zinc/53/14/65/554531465.db2.gz GNAFNXBJOILDMW-FYSMJZIKSA-N 1 2 460.557 4.140 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@H](C)C3)cc12 ZINC000006322185 554531467 /nfs/dbraw/zinc/53/14/67/554531467.db2.gz GNAFNXBJOILDMW-FYSMJZIKSA-N 1 2 460.557 4.140 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006405775 554533689 /nfs/dbraw/zinc/53/36/89/554533689.db2.gz IXFBLHOCUDPUMW-RUZDIDTESA-N 1 2 472.593 4.010 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000006410071 554535391 /nfs/dbraw/zinc/53/53/91/554535391.db2.gz OYUOSKHJKQDLII-SHQCIBLASA-N 1 2 498.631 4.046 40 0 JIABLO Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12 ZINC000006443750 554537996 /nfs/dbraw/zinc/53/79/96/554537996.db2.gz DDQQCGKJGXBSRX-IGKIAQTJSA-N 1 2 498.631 4.046 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013494420 555404180 /nfs/dbraw/zinc/40/41/80/555404180.db2.gz JEUGOPMBLDPOJB-OAQYLSRUSA-N 1 2 474.565 4.152 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013494420 555404183 /nfs/dbraw/zinc/40/41/83/555404183.db2.gz JEUGOPMBLDPOJB-OAQYLSRUSA-N 1 2 474.565 4.152 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500250 555438192 /nfs/dbraw/zinc/43/81/92/555438192.db2.gz WGLRTVQVOMDASK-GGAORHGYSA-N 1 2 482.629 4.047 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500250 555438194 /nfs/dbraw/zinc/43/81/94/555438194.db2.gz WGLRTVQVOMDASK-GGAORHGYSA-N 1 2 482.629 4.047 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500395 555439857 /nfs/dbraw/zinc/43/98/57/555439857.db2.gz CHIRTEZAYLFDMO-AHWVRZQESA-N 1 2 486.620 4.250 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500395 555439860 /nfs/dbraw/zinc/43/98/60/555439860.db2.gz CHIRTEZAYLFDMO-AHWVRZQESA-N 1 2 486.620 4.250 40 0 JIABLO O=C(C[N@@H+]1CCc2ccccc2C1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1 ZINC000013565786 555502880 /nfs/dbraw/zinc/50/28/80/555502880.db2.gz VANQVVINWWUIDF-UHFFFAOYSA-N 1 2 458.587 4.106 40 0 JIABLO O=C(C[N@H+]1CCc2ccccc2C1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1 ZINC000013565786 555502882 /nfs/dbraw/zinc/50/28/82/555502882.db2.gz VANQVVINWWUIDF-UHFFFAOYSA-N 1 2 458.587 4.106 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](c1ccc2ncccc2c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020098626 555633084 /nfs/dbraw/zinc/63/30/84/555633084.db2.gz SXGVPWBSDOQTOM-SANMLTNESA-N 1 2 499.619 4.002 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000019221050 556335352 /nfs/dbraw/zinc/33/53/52/556335352.db2.gz SRLQRCHHAWQVQW-UHFFFAOYSA-N 1 2 482.563 4.255 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000019221050 556335354 /nfs/dbraw/zinc/33/53/54/556335354.db2.gz SRLQRCHHAWQVQW-UHFFFAOYSA-N 1 2 482.563 4.255 40 0 JIABLO O=S1(=O)C[C@@H]2[NH+]=C(SCc3ccc(F)cc3Cl)N(Cc3ccc(Cl)cc3)[C@H]2C1 ZINC000032508654 556443536 /nfs/dbraw/zinc/44/35/36/556443536.db2.gz GXWKVTVVDVHLKR-ROUUACIJSA-N 1 2 459.395 4.403 40 0 JIABLO CC(C)(C)c1ccc(C[N@H+](C[C@@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593445 556447558 /nfs/dbraw/zinc/44/75/58/556447558.db2.gz BCMYMRLPZJCJOQ-FGZHOGPDSA-N 1 2 466.043 4.067 40 0 JIABLO CC(C)(C)c1ccc(C[N@@H+](C[C@@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593445 556447561 /nfs/dbraw/zinc/44/75/61/556447561.db2.gz BCMYMRLPZJCJOQ-FGZHOGPDSA-N 1 2 466.043 4.067 40 0 JIABLO Cc1c(Cl)cccc1NC(=O)CSC1=[NH+][C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000032640344 556462231 /nfs/dbraw/zinc/46/22/31/556462231.db2.gz ZSNUWAARVHJWSX-RBUKOAKNSA-N 1 2 498.457 4.011 40 0 JIABLO COc1ccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000033937238 569638722 /nfs/dbraw/zinc/63/87/22/569638722.db2.gz ZBFSQKYNNKNOPS-LADGPHEKSA-N 1 2 480.613 4.017 40 0 JIABLO COc1ccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000033937238 569638724 /nfs/dbraw/zinc/63/87/24/569638724.db2.gz ZBFSQKYNNKNOPS-LADGPHEKSA-N 1 2 480.613 4.017 40 0 JIABLO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000102531531 569813985 /nfs/dbraw/zinc/81/39/85/569813985.db2.gz VZXWLBJWOQBOSB-YESZJQIVSA-N 1 2 453.587 4.487 40 0 JIABLO CS(=O)(=O)N(CCCC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1cc(Cl)ccc1Cl ZINC000216241781 569877910 /nfs/dbraw/zinc/87/79/10/569877910.db2.gz XIXAMBNOXLWRNV-UHFFFAOYSA-N 1 2 481.405 4.042 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CC[NH+]1CCOCC1 ZINC000223157154 569901417 /nfs/dbraw/zinc/90/14/17/569901417.db2.gz XLFBIDHHGJPXHU-PKTZIBPZSA-N 1 2 469.010 4.300 40 0 JIABLO CCCCOCc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1OCC ZINC000224730768 569955170 /nfs/dbraw/zinc/95/51/70/569955170.db2.gz DWXIFFWVXUQLSW-UHFFFAOYSA-N 1 2 454.567 4.089 40 0 JIABLO COc1ccc(-c2cnc(CCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)o2)c(OC)c1 ZINC000224873242 569961164 /nfs/dbraw/zinc/96/11/64/569961164.db2.gz PCQUBRDFBULOMK-RMKNXTFCSA-N 1 2 461.562 4.149 40 0 JIABLO COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000408704654 570024112 /nfs/dbraw/zinc/02/41/12/570024112.db2.gz QYPFFHFBRWKBQG-RUZDIDTESA-N 1 2 467.529 4.446 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000231443428 570046682 /nfs/dbraw/zinc/04/66/82/570046682.db2.gz VECCMFGJZQYFIU-ILBGXUMGSA-N 1 2 494.640 4.407 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000231443428 570046683 /nfs/dbraw/zinc/04/66/83/570046683.db2.gz VECCMFGJZQYFIU-ILBGXUMGSA-N 1 2 494.640 4.407 40 0 JIABLO CCCC[C@]1(C(=O)OCC)[NH2+][C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 ZINC000245230089 570056423 /nfs/dbraw/zinc/05/64/23/570056423.db2.gz LKMFXSOITMMFPV-QDMVCWPOSA-N 1 2 470.591 4.089 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500320 570101366 /nfs/dbraw/zinc/10/13/66/570101366.db2.gz BWXCIUNLSFTSLX-NFBKMPQASA-N 1 2 462.554 4.009 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500320 570101367 /nfs/dbraw/zinc/10/13/67/570101367.db2.gz BWXCIUNLSFTSLX-NFBKMPQASA-N 1 2 462.554 4.009 40 0 JIABLO COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)CCCn4cc[nH+]c4)CC3)C[C@@H]1C(C)(C)O2 ZINC000257204730 570109293 /nfs/dbraw/zinc/10/92/93/570109293.db2.gz AWBCBNHQSYJVLP-XUZZJYLKSA-N 1 2 453.583 4.230 40 0 JIABLO Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccccc3C[NH+]3CCOCC3)C2)n1 ZINC000257210847 570111344 /nfs/dbraw/zinc/11/13/44/570111344.db2.gz BWJWSXGVLIWAKU-HSZRJFAPSA-N 1 2 472.589 4.429 40 0 JIABLO CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CC[N@@H+]2Cc2cc(-c3ccccc3)ccc2OC)c1 ZINC000257224611 570115471 /nfs/dbraw/zinc/11/54/71/570115471.db2.gz FCNUCHUSVPQTAZ-SANMLTNESA-N 1 2 457.574 4.127 40 0 JIABLO CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CC[N@H+]2Cc2cc(-c3ccccc3)ccc2OC)c1 ZINC000257224611 570115473 /nfs/dbraw/zinc/11/54/73/570115473.db2.gz FCNUCHUSVPQTAZ-SANMLTNESA-N 1 2 457.574 4.127 40 0 JIABLO Cc1cccc(C)c1NC(=O)C[NH+]1CCC2(CC1)CN(S(=O)(=O)CC(C)C)CC(C)(C)C2 ZINC000257244447 570121323 /nfs/dbraw/zinc/12/13/23/570121323.db2.gz ILIGDURUQPOHTL-UHFFFAOYSA-N 1 2 463.688 4.042 40 0 JIABLO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2c(F)cccc2F)C1 ZINC000257265581 570128030 /nfs/dbraw/zinc/12/80/30/570128030.db2.gz LZGNQTUDSJEXET-JWQCQUIFSA-N 1 2 452.501 4.349 40 0 JIABLO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccccc2)Cc2c(F)cccc2F)C1 ZINC000257265581 570128031 /nfs/dbraw/zinc/12/80/31/570128031.db2.gz LZGNQTUDSJEXET-JWQCQUIFSA-N 1 2 452.501 4.349 40 0 JIABLO CC(=O)c1ccc(NC(=O)C[N@@H+]2CC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@@H]3C2)cc1 ZINC000257273923 570130787 /nfs/dbraw/zinc/13/07/87/570130787.db2.gz NIUGLRAMWGAYPU-VTBBIAPYSA-N 1 2 464.562 4.173 40 0 JIABLO CC(=O)c1ccc(NC(=O)C[N@H+]2CC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@@H]3C2)cc1 ZINC000257273923 570130788 /nfs/dbraw/zinc/13/07/88/570130788.db2.gz NIUGLRAMWGAYPU-VTBBIAPYSA-N 1 2 464.562 4.173 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@H](Cc2cccc3cccnc32)CC1 ZINC000257279516 570132608 /nfs/dbraw/zinc/13/26/08/570132608.db2.gz OGZFJCZHARROEP-QHCPKHFHSA-N 1 2 473.617 4.431 40 0 JIABLO CCN(C(=O)c1cccc(Nc2ncccn2)c1)[C@@H]1CCOC2(CCN(c3cccc[nH+]3)CC2)C1 ZINC000257281018 570132970 /nfs/dbraw/zinc/13/29/70/570132970.db2.gz ONIBGFBHCXTGJG-HSZRJFAPSA-N 1 2 472.593 4.296 40 0 JIABLO COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3C[N@H+](CC(=O)Nc4ccc(C(C)=O)cc4)CC[C@@H]3O[C@H]21 ZINC000257294984 570136906 /nfs/dbraw/zinc/13/69/06/570136906.db2.gz QWNDLQPZUMHEGF-WVIBYCHQSA-N 1 2 478.589 4.476 40 0 JIABLO COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3C[N@@H+](CC(=O)Nc4ccc(C(C)=O)cc4)CC[C@@H]3O[C@H]21 ZINC000257294984 570136907 /nfs/dbraw/zinc/13/69/07/570136907.db2.gz QWNDLQPZUMHEGF-WVIBYCHQSA-N 1 2 478.589 4.476 40 0 JIABLO COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3C[N@H+](CC(=O)Nc4ccc(C(C)=O)cc4)CC[C@H]3O[C@@H]21 ZINC000257294985 570136920 /nfs/dbraw/zinc/13/69/20/570136920.db2.gz QWNDLQPZUMHEGF-YCUIJWHHSA-N 1 2 478.589 4.476 40 0 JIABLO COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3C[N@@H+](CC(=O)Nc4ccc(C(C)=O)cc4)CC[C@H]3O[C@@H]21 ZINC000257294985 570136921 /nfs/dbraw/zinc/13/69/21/570136921.db2.gz QWNDLQPZUMHEGF-YCUIJWHHSA-N 1 2 478.589 4.476 40 0 JIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1c[nH]nc1-c1ccccc1 ZINC000261364439 570168536 /nfs/dbraw/zinc/16/85/36/570168536.db2.gz LLIIJQREFFSHLM-XMMPIXPASA-O 1 2 473.582 4.332 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cc2c(c(OC)c1)OCO2 ZINC000261364843 570168733 /nfs/dbraw/zinc/16/87/33/570168733.db2.gz OCGZAPOHHHKZQR-DEOSSOPVSA-O 1 2 495.581 4.070 40 0 JIABLO C[C@@H](CO)Nc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329067727 570183725 /nfs/dbraw/zinc/18/37/25/570183725.db2.gz YKITXIUSQDNOLG-LBPRGKRZSA-N 1 2 467.289 4.305 40 0 JIABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3cc(C)ccc3C)cc2c1 ZINC000000920142 193971136 /nfs/dbraw/zinc/97/11/36/193971136.db2.gz MIWOWCSJRVYSQA-UHFFFAOYSA-N 1 2 478.662 4.239 40 0 JIABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 ZINC000001224197 194075495 /nfs/dbraw/zinc/07/54/95/194075495.db2.gz PJUMVGYBCIIXJR-UHFFFAOYSA-N 1 2 471.026 4.021 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374561 194109216 /nfs/dbraw/zinc/10/92/16/194109216.db2.gz KXUDAFRBNBLDIR-HSZRJFAPSA-N 1 2 490.589 4.380 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374561 194109219 /nfs/dbraw/zinc/10/92/19/194109219.db2.gz KXUDAFRBNBLDIR-HSZRJFAPSA-N 1 2 490.589 4.380 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[NH2+]c3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)cc2c1 ZINC000057712540 195357824 /nfs/dbraw/zinc/35/78/24/195357824.db2.gz XXTSEGGJZOOQJH-UHFFFAOYSA-N 1 2 456.546 4.258 40 0 JIABLO Cc1cc2cc(C[NH2+]c3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)c(=O)[nH]c2cc1C ZINC000057712557 195358073 /nfs/dbraw/zinc/35/80/73/195358073.db2.gz ZZKCUDBJPHMOSH-UHFFFAOYSA-N 1 2 456.546 4.312 40 0 JIABLO COc1ccc(OC)c(C(=O)[C@@H]2[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000103525547 130641501 /nfs/dbraw/zinc/64/15/01/130641501.db2.gz XNTOPXWHZWCKPS-SSUZURRFSA-N 1 2 486.568 4.230 40 0 JIABLO COc1ccc(OC)c(C(=O)[C@@H]2[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000103525547 130641503 /nfs/dbraw/zinc/64/15/03/130641503.db2.gz XNTOPXWHZWCKPS-SSUZURRFSA-N 1 2 486.568 4.230 40 0 JIABLO C[N@@H+]1CCc2nc3sc(C(=O)Nc4nc5ccc(Br)cc5s4)c(N)c3cc2C1 ZINC000012416779 524002265 /nfs/dbraw/zinc/00/22/65/524002265.db2.gz QZMXERFFEPDNIO-UHFFFAOYSA-N 1 2 474.409 4.491 40 0 JIABLO C[N@H+]1CCc2nc3sc(C(=O)Nc4nc5ccc(Br)cc5s4)c(N)c3cc2C1 ZINC000012416779 524002268 /nfs/dbraw/zinc/00/22/68/524002268.db2.gz QZMXERFFEPDNIO-UHFFFAOYSA-N 1 2 474.409 4.491 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2ccccc2Cl)cc1 ZINC000022430784 525504596 /nfs/dbraw/zinc/50/45/96/525504596.db2.gz RLAUNEJOGZYYJC-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000020491353 525603753 /nfs/dbraw/zinc/60/37/53/525603753.db2.gz VSGNODVXLFGYSQ-UHFFFAOYSA-N 1 2 484.021 4.407 40 0 JIABLO C[C@H](Nc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[nH+]c2ccccc21)c1ccccc1 ZINC000016576963 525678906 /nfs/dbraw/zinc/67/89/06/525678906.db2.gz AYROMSLRGXGKBR-IBGZPJMESA-N 1 2 491.592 4.453 40 0 JIABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000020485294 526741252 /nfs/dbraw/zinc/74/12/52/526741252.db2.gz NZVMNLHUGACZDE-UHFFFAOYSA-N 1 2 472.998 4.020 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@H+](CCc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000000925837 553861993 /nfs/dbraw/zinc/86/19/93/553861993.db2.gz CXEILAMMCGSAAI-UHFFFAOYSA-N 1 2 494.599 4.125 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@@H+](CCc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000000925837 553861996 /nfs/dbraw/zinc/86/19/96/553861996.db2.gz CXEILAMMCGSAAI-UHFFFAOYSA-N 1 2 494.599 4.125 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 ZINC000000926015 553862134 /nfs/dbraw/zinc/86/21/34/553862134.db2.gz GWPPZQOROVHGCI-UHFFFAOYSA-N 1 2 478.600 4.370 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 ZINC000000926015 553862138 /nfs/dbraw/zinc/86/21/38/553862138.db2.gz GWPPZQOROVHGCI-UHFFFAOYSA-N 1 2 478.600 4.370 40 0 JIABLO CCOC(=O)c1cccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)c(C)c2)c1 ZINC000001346437 553955481 /nfs/dbraw/zinc/95/54/81/553955481.db2.gz LSLUPKJUYCROOL-UHFFFAOYSA-N 1 2 461.547 4.340 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000006410050 554535094 /nfs/dbraw/zinc/53/50/94/554535094.db2.gz OYUOSKHJKQDLII-RPLLCQBOSA-N 1 2 498.631 4.046 40 0 JIABLO Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12 ZINC000006444071 554538067 /nfs/dbraw/zinc/53/80/67/554538067.db2.gz DDQQCGKJGXBSRX-SHQCIBLASA-N 1 2 498.631 4.046 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3CCc3ccccc3)cc2c1 ZINC000013494285 555403801 /nfs/dbraw/zinc/40/38/01/555403801.db2.gz SMBUFNPQKDCTMF-UHFFFAOYSA-N 1 2 478.600 4.311 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3CCc3ccccc3)cc2c1 ZINC000013494285 555403804 /nfs/dbraw/zinc/40/38/04/555403804.db2.gz SMBUFNPQKDCTMF-UHFFFAOYSA-N 1 2 478.600 4.311 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013494497 555404906 /nfs/dbraw/zinc/40/49/06/555404906.db2.gz ZLPYMQPVJBAOFT-LEWJYISDSA-N 1 2 452.603 4.019 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013494497 555404909 /nfs/dbraw/zinc/40/49/09/555404909.db2.gz ZLPYMQPVJBAOFT-LEWJYISDSA-N 1 2 452.603 4.019 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494703 555406093 /nfs/dbraw/zinc/40/60/93/555406093.db2.gz GQXATHXAOSHTBJ-LOSJGSFVSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013494703 555406094 /nfs/dbraw/zinc/40/60/94/555406094.db2.gz GQXATHXAOSHTBJ-LOSJGSFVSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495463 555407636 /nfs/dbraw/zinc/40/76/36/555407636.db2.gz QFIAJJXIDJERQE-UKILVPOCSA-N 1 2 472.593 4.004 40 0 JIABLO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495463 555407641 /nfs/dbraw/zinc/40/76/41/555407641.db2.gz QFIAJJXIDJERQE-UKILVPOCSA-N 1 2 472.593 4.004 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495764 555409190 /nfs/dbraw/zinc/40/91/90/555409190.db2.gz OOLQURQGDKIDKL-NZQKXSOJSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495764 555409191 /nfs/dbraw/zinc/40/91/91/555409191.db2.gz OOLQURQGDKIDKL-NZQKXSOJSA-N 1 2 478.622 4.217 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498467 555420853 /nfs/dbraw/zinc/42/08/53/555420853.db2.gz ORJICTBOJPCUQL-XMMPIXPASA-N 1 2 466.630 4.164 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013498467 555420855 /nfs/dbraw/zinc/42/08/55/555420855.db2.gz ORJICTBOJPCUQL-XMMPIXPASA-N 1 2 466.630 4.164 40 0 JIABLO Cc1ccc2cc(C[N@@H+](Cc3cccs3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 ZINC000013498537 555421630 /nfs/dbraw/zinc/42/16/30/555421630.db2.gz ASYYNXHXXUKNSR-URXFXBBRSA-N 1 2 492.649 4.463 40 0 JIABLO Cc1ccc2cc(C[N@H+](Cc3cccs3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 ZINC000013498537 555421632 /nfs/dbraw/zinc/42/16/32/555421632.db2.gz ASYYNXHXXUKNSR-URXFXBBRSA-N 1 2 492.649 4.463 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500732 555443426 /nfs/dbraw/zinc/44/34/26/555443426.db2.gz OFBYNTIUXQTIGF-FCHUYYIVSA-N 1 2 466.630 4.409 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500732 555443427 /nfs/dbraw/zinc/44/34/27/555443427.db2.gz OFBYNTIUXQTIGF-FCHUYYIVSA-N 1 2 466.630 4.409 40 0 JIABLO CCC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501044 555446847 /nfs/dbraw/zinc/44/68/47/555446847.db2.gz PQFJJEXOOGOYMY-XMMPIXPASA-N 1 2 492.599 4.045 40 0 JIABLO CCC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501044 555446850 /nfs/dbraw/zinc/44/68/50/555446850.db2.gz PQFJJEXOOGOYMY-XMMPIXPASA-N 1 2 492.599 4.045 40 0 JIABLO CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000020036298 555610618 /nfs/dbraw/zinc/61/06/18/555610618.db2.gz YYITVCADDWWFTI-UHFFFAOYSA-N 1 2 495.004 4.422 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccc(F)cc1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000020079990 555629147 /nfs/dbraw/zinc/62/91/47/555629147.db2.gz OPCACFONSGQUKC-AREMUKBSSA-N 1 2 498.562 4.322 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccc(F)cc1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000020079990 555629149 /nfs/dbraw/zinc/62/91/49/555629149.db2.gz OPCACFONSGQUKC-AREMUKBSSA-N 1 2 498.562 4.322 40 0 JIABLO CCOC(=O)c1c2c(sc1NC(=O)CSc1nccc(C)n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000014162772 555716898 /nfs/dbraw/zinc/71/68/98/555716898.db2.gz IIJIXXSYGDECNE-UHFFFAOYSA-N 1 2 482.631 4.312 40 0 JIABLO CCOC(=O)c1c2c(sc1NC(=O)CSc1nccc(C)n1)C[N@H+](Cc1ccccc1)CC2 ZINC000014162772 555716902 /nfs/dbraw/zinc/71/69/02/555716902.db2.gz IIJIXXSYGDECNE-UHFFFAOYSA-N 1 2 482.631 4.312 40 0 JIABLO Cn1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)c2cc(F)ccc21 ZINC000022236410 555894439 /nfs/dbraw/zinc/89/44/39/555894439.db2.gz MUURWGIUTHUKLA-UHFFFAOYSA-N 1 2 455.533 4.225 40 0 JIABLO COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CC[NH+](Cc3ccccc3OC)CC2)cc1 ZINC000022928560 555979546 /nfs/dbraw/zinc/97/95/46/555979546.db2.gz LJLCANQQGYUIJL-AREMUKBSSA-N 1 2 476.625 4.103 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1F)c1ccccc1Cl ZINC000023511010 556076460 /nfs/dbraw/zinc/07/64/60/556076460.db2.gz LYDBLUFJDGUMSQ-UHFFFAOYSA-N 1 2 487.984 4.238 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)[N@@H+]3CCc4ccccc4C3)cc2c1 ZINC000019522942 556350780 /nfs/dbraw/zinc/35/07/80/556350780.db2.gz RFFINDDMUYKYQH-XMMPIXPASA-N 1 2 456.594 4.370 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)[N@H+]3CCc4ccccc4C3)cc2c1 ZINC000019522942 556350782 /nfs/dbraw/zinc/35/07/82/556350782.db2.gz RFFINDDMUYKYQH-XMMPIXPASA-N 1 2 456.594 4.370 40 0 JIABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000019523003 556351097 /nfs/dbraw/zinc/35/10/97/556351097.db2.gz RMOGIZAVSCQFPL-UHFFFAOYSA-N 1 2 468.985 4.110 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937163 569638701 /nfs/dbraw/zinc/63/87/01/569638701.db2.gz OOLQURQGDKIDKL-OFNKIYASSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937163 569638703 /nfs/dbraw/zinc/63/87/03/569638703.db2.gz OOLQURQGDKIDKL-OFNKIYASSA-N 1 2 478.622 4.217 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000035833133 569713169 /nfs/dbraw/zinc/71/31/69/569713169.db2.gz NAPWZHSPJUSRDX-IDVKNYFZSA-N 1 2 476.747 4.078 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000035833133 569713170 /nfs/dbraw/zinc/71/31/70/569713170.db2.gz NAPWZHSPJUSRDX-IDVKNYFZSA-N 1 2 476.747 4.078 40 0 JIABLO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)cc1 ZINC000039755167 569811334 /nfs/dbraw/zinc/81/13/34/569811334.db2.gz GANZJNPFTRVMRD-UHFFFAOYSA-N 1 2 470.620 4.103 40 0 JIABLO CSc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1NC(C)=O ZINC000223134743 569900620 /nfs/dbraw/zinc/90/06/20/569900620.db2.gz UHJFQBVJDIDNBT-UHFFFAOYSA-N 1 2 495.670 4.463 40 0 JIABLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1C1CCCCC1 ZINC000223137042 569900690 /nfs/dbraw/zinc/90/06/90/569900690.db2.gz SWIYHWQCAFIHTM-JWQCQUIFSA-N 1 2 467.683 4.310 40 0 JIABLO Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)cc1C ZINC000223197729 569903099 /nfs/dbraw/zinc/90/30/99/569903099.db2.gz KZLBHGKZTACNEJ-FTJBHMTQSA-N 1 2 475.662 4.184 40 0 JIABLO COC(=O)c1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1Cl ZINC000223862772 569925455 /nfs/dbraw/zinc/92/54/55/569925455.db2.gz DZHYKXQRBQEKIR-UHFFFAOYSA-N 1 2 485.005 4.223 40 0 JIABLO CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000224630978 569951539 /nfs/dbraw/zinc/95/15/39/569951539.db2.gz DHRGBUHWTXCSEL-UHFFFAOYSA-N 1 2 452.312 4.016 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500395 570101841 /nfs/dbraw/zinc/10/18/41/570101841.db2.gz JMIVVHXXIZMIFS-GGAORHGYSA-N 1 2 482.629 4.459 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500395 570101842 /nfs/dbraw/zinc/10/18/42/570101842.db2.gz JMIVVHXXIZMIFS-GGAORHGYSA-N 1 2 482.629 4.459 40 0 JIABLO COCCNc1nc(C2CC[NH+](CC(=O)Nc3nc(C)c(C)s3)CC2)cc2ccccc21 ZINC000257218514 570113746 /nfs/dbraw/zinc/11/37/46/570113746.db2.gz DDKDXZDOLGLRLS-UHFFFAOYSA-N 1 2 453.612 4.185 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC(Cc2cccc3ncccc23)CC1 ZINC000257233165 570117906 /nfs/dbraw/zinc/11/79/06/570117906.db2.gz GOBWQOFWCZMYCT-UHFFFAOYSA-N 1 2 459.590 4.041 40 0 JIABLO CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC(Cc3cc[nH+]c(C)c3)CC2)CC1 ZINC000257234026 570118280 /nfs/dbraw/zinc/11/82/80/570118280.db2.gz GRTWXYXVRDJOSJ-UHFFFAOYSA-N 1 2 451.586 4.182 40 0 JIABLO C[C@]1(O)CC[N@H+](CC(=O)Nc2nc3ccc(Cl)cc3s2)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257244635 570121424 /nfs/dbraw/zinc/12/14/24/570121424.db2.gz IMEDWFXGWFHCDF-RXVVDRJESA-N 1 2 466.390 4.446 40 0 JIABLO C[C@]1(O)CC[N@@H+](CC(=O)Nc2nc3ccc(Cl)cc3s2)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257244635 570121425 /nfs/dbraw/zinc/12/14/25/570121425.db2.gz IMEDWFXGWFHCDF-RXVVDRJESA-N 1 2 466.390 4.446 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC(Cc2ccc3ncccc3c2)CC1 ZINC000257298945 570138073 /nfs/dbraw/zinc/13/80/73/570138073.db2.gz ROACTSUZLOCLNH-UHFFFAOYSA-N 1 2 459.590 4.041 40 0 JIABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCC[C@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 ZINC000257319418 570144299 /nfs/dbraw/zinc/14/42/99/570144299.db2.gz VSJMIKWPTRDPQW-NOZRDPDXSA-N 1 2 451.954 4.428 40 0 JIABLO CC(C)Oc1ccc([C@H]2CN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)CC[N@@H+]2C)cc1 ZINC000257325105 570145933 /nfs/dbraw/zinc/14/59/33/570145933.db2.gz WRMPJVMHCCRMAX-XMMPIXPASA-N 1 2 458.002 4.093 40 0 JIABLO CC(C)Oc1ccc([C@H]2CN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)CC[N@H+]2C)cc1 ZINC000257325105 570145934 /nfs/dbraw/zinc/14/59/34/570145934.db2.gz WRMPJVMHCCRMAX-XMMPIXPASA-N 1 2 458.002 4.093 40 0 JIABLO COc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccc(C)cc4)n[n+]32)cc(OC)c1O ZINC000261363113 570167879 /nfs/dbraw/zinc/16/78/79/570167879.db2.gz GCVGUZLVOVPIDY-DEOSSOPVSA-O 1 2 489.577 4.433 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccc(OC)c(O)c1 ZINC000261365040 570168937 /nfs/dbraw/zinc/16/89/37/570168937.db2.gz PORRKRDGQQAYJA-LJQANCHMSA-O 1 2 490.403 4.478 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(OC)c1OC ZINC000261365927 570169212 /nfs/dbraw/zinc/16/92/12/570169212.db2.gz WGVJBZYEXQNUGW-XMMPIXPASA-O 1 2 481.598 4.350 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1C ZINC000012637603 195068524 /nfs/dbraw/zinc/06/85/24/195068524.db2.gz CVPIEDFERHVJLZ-VWLOTQADSA-N 1 2 456.594 4.195 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000012711955 195095482 /nfs/dbraw/zinc/09/54/82/195095482.db2.gz KMDCLORLUIMXAM-CRICUBBOSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000012711955 195095485 /nfs/dbraw/zinc/09/54/85/195095485.db2.gz KMDCLORLUIMXAM-CRICUBBOSA-N 1 2 472.593 4.010 40 0 JIABLO O=C(C[NH+]1CCC(C(=O)c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1N1CCOCC1 ZINC000012877335 195166848 /nfs/dbraw/zinc/16/68/48/195166848.db2.gz HASQNGDEIVDSFL-UHFFFAOYSA-N 1 2 475.511 4.075 40 0 JIABLO C/C=C\C(=C/C=C/C(=O)OCC)N1c2[nH]c(=O)c3ccccc3c2C(=O)C12C=C[NH+](CC)C=C2 ZINC000057608033 195353287 /nfs/dbraw/zinc/35/32/87/195353287.db2.gz SYJSALHSKWMCOT-CUCYGUBQSA-N 1 2 457.530 4.212 40 0 JIABLO CCCc1ccc2[nH]c(=O)c(C[NH2+]c3ccc(N4CCN(c5ncccn5)CC4)cc3)cc2c1 ZINC000057712607 195357924 /nfs/dbraw/zinc/35/79/24/195357924.db2.gz QEHIOXDXNGINDK-UHFFFAOYSA-N 1 2 454.578 4.209 40 0 JIABLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4ccc5c(c4)OCO5)n3)cn2)cc1 ZINC000049155235 523746758 /nfs/dbraw/zinc/74/67/58/523746758.db2.gz QTAIOZDFGPZWDJ-NRFANRHFSA-N 1 2 499.527 4.458 40 0 biogenic,in-vitro JIABLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4ccc5c(c4)OCO5)n3)cn2)cc1 ZINC000049155235 523746766 /nfs/dbraw/zinc/74/67/66/523746766.db2.gz QTAIOZDFGPZWDJ-NRFANRHFSA-N 1 2 499.527 4.458 40 0 biogenic,in-vitro JIABLO Cc1cc(C)c2cc(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000033937251 524350989 /nfs/dbraw/zinc/35/09/89/524350989.db2.gz QKQYIDIPHIKRSI-NFBKMPQASA-N 1 2 466.630 4.265 40 0 JIABLO Cc1cc(C)c2cc(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000033937251 524350997 /nfs/dbraw/zinc/35/09/97/524350997.db2.gz QKQYIDIPHIKRSI-NFBKMPQASA-N 1 2 466.630 4.265 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2cccc(Cl)c2)cc1 ZINC000020494258 525505693 /nfs/dbraw/zinc/50/56/93/525505693.db2.gz ZGRFKZHPXOBGBJ-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO Cc1ccc([C@H](c2nnnn2C2CCCCC2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022928501 525980440 /nfs/dbraw/zinc/98/04/40/525980440.db2.gz JXXCMZFWNVSAAB-AREMUKBSSA-N 1 2 474.609 4.123 40 0 JIABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000022525458 526649501 /nfs/dbraw/zinc/64/95/01/526649501.db2.gz VGNDLVTWCFDTKJ-VWLOTQADSA-N 1 2 458.543 4.170 40 0 JIABLO O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1cc[nH+]c1 ZINC000022428335 526705257 /nfs/dbraw/zinc/70/52/57/526705257.db2.gz JDQODTLVHQHCSY-UHFFFAOYSA-N 1 2 480.977 4.037 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 ZINC000000926743 553863019 /nfs/dbraw/zinc/86/30/19/553863019.db2.gz BTBHTDHFWSBSMP-UHFFFAOYSA-N 1 2 456.594 4.491 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 ZINC000000926743 553863022 /nfs/dbraw/zinc/86/30/22/553863022.db2.gz BTBHTDHFWSBSMP-UHFFFAOYSA-N 1 2 456.594 4.491 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)cc12 ZINC000000926945 553863477 /nfs/dbraw/zinc/86/34/77/553863477.db2.gz GDYLFHPBWIJSFR-UHFFFAOYSA-N 1 2 456.594 4.491 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)cc12 ZINC000000926945 553863479 /nfs/dbraw/zinc/86/34/79/553863479.db2.gz GDYLFHPBWIJSFR-UHFFFAOYSA-N 1 2 456.594 4.491 40 0 JIABLO COc1ccc2cc(C[N@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498733 555424136 /nfs/dbraw/zinc/42/41/36/555424136.db2.gz XDVOWZFLUKRJJY-NOZRDPDXSA-N 1 2 494.640 4.407 40 0 JIABLO COc1ccc2cc(C[N@@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498733 555424137 /nfs/dbraw/zinc/42/41/37/555424137.db2.gz XDVOWZFLUKRJJY-NOZRDPDXSA-N 1 2 494.640 4.407 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499616 555433455 /nfs/dbraw/zinc/43/34/55/555433455.db2.gz XPWMPRHAWXRLFG-VWLOTQADSA-N 1 2 474.609 4.321 40 0 JIABLO CCC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499616 555433457 /nfs/dbraw/zinc/43/34/57/555433457.db2.gz XPWMPRHAWXRLFG-VWLOTQADSA-N 1 2 474.609 4.321 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500877 555444801 /nfs/dbraw/zinc/44/48/01/555444801.db2.gz OJCNIAUTOGYCLR-UPVQGACJSA-N 1 2 464.614 4.461 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500877 555444806 /nfs/dbraw/zinc/44/48/06/555444806.db2.gz OJCNIAUTOGYCLR-UPVQGACJSA-N 1 2 464.614 4.461 40 0 JIABLO CC(C)[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013504728 555464537 /nfs/dbraw/zinc/46/45/37/555464537.db2.gz LHKHZQAJCMFTQT-OAQYLSRUSA-N 1 2 462.495 4.399 40 0 JIABLO Clc1ccc([C@H](c2nnnn2C2CCCCC2)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000022928530 555979533 /nfs/dbraw/zinc/97/95/33/555979533.db2.gz PGYSVLJDLKNICA-HSZRJFAPSA-N 1 2 452.006 4.134 40 0 JIABLO COc1ccc(OC)c(C(=O)[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000015989037 556101937 /nfs/dbraw/zinc/10/19/37/556101937.db2.gz HYEFXUCUMRPYIG-GWMMUDDPSA-N 1 2 494.547 4.098 40 0 JIABLO COc1ccc(OC)c(C(=O)[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000015989037 556101939 /nfs/dbraw/zinc/10/19/39/556101939.db2.gz HYEFXUCUMRPYIG-GWMMUDDPSA-N 1 2 494.547 4.098 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCCC1)c1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000019526630 556351588 /nfs/dbraw/zinc/35/15/88/556351588.db2.gz DZEZURJHRNOTLF-VWLOTQADSA-N 1 2 486.576 4.360 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCCC1)c1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000019526630 556351592 /nfs/dbraw/zinc/35/15/92/556351592.db2.gz DZEZURJHRNOTLF-VWLOTQADSA-N 1 2 486.576 4.360 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000033936927 569638197 /nfs/dbraw/zinc/63/81/97/569638197.db2.gz CARXPPPRFAEQTJ-UQBPGWFLSA-N 1 2 456.594 4.141 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000033936927 569638199 /nfs/dbraw/zinc/63/81/99/569638199.db2.gz CARXPPPRFAEQTJ-UQBPGWFLSA-N 1 2 456.594 4.141 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937088 569638475 /nfs/dbraw/zinc/63/84/75/569638475.db2.gz UFTGYIDSTHNUTN-JWQCQUIFSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937088 569638476 /nfs/dbraw/zinc/63/84/76/569638476.db2.gz UFTGYIDSTHNUTN-JWQCQUIFSA-N 1 2 486.620 4.464 40 0 JIABLO Cc1cc(OC(=O)c2cc3cc(Br)ccc3oc2=O)c(C)cc1C[NH+]1CCOCC1 ZINC000036627495 569778933 /nfs/dbraw/zinc/77/89/33/569778933.db2.gz DEQIRNQLXFZSLP-UHFFFAOYSA-N 1 2 472.335 4.224 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1CC[NH+]1CCOCC1 ZINC000223155988 569901356 /nfs/dbraw/zinc/90/13/56/569901356.db2.gz GJEYWIOEBDGIIH-XZOQPEGZSA-N 1 2 466.632 4.131 40 0 JIABLO CSc1nc2sc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2c(N2CCCCC2)n1 ZINC000408636273 569986592 /nfs/dbraw/zinc/98/65/92/569986592.db2.gz NFONPPPHIMUZFU-UHFFFAOYSA-N 1 2 467.664 4.362 40 0 JIABLO COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408677072 570010911 /nfs/dbraw/zinc/01/09/11/570010911.db2.gz PVAMVKIJMQRXGJ-UHFFFAOYSA-N 1 2 453.542 4.142 40 0 JIABLO CCC(=O)Nc1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1OC ZINC000408697291 570019200 /nfs/dbraw/zinc/01/92/00/570019200.db2.gz INIVWPDBTAQDIJ-UHFFFAOYSA-N 1 2 493.629 4.140 40 0 JIABLO O=C(Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000408978439 570090456 /nfs/dbraw/zinc/09/04/56/570090456.db2.gz MBSSBXXVVWDYFL-UHFFFAOYSA-N 1 2 464.533 4.369 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500334 570101542 /nfs/dbraw/zinc/10/15/42/570101542.db2.gz DFMNDHCYDBWBJE-GGAORHGYSA-N 1 2 450.587 4.483 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500334 570101543 /nfs/dbraw/zinc/10/15/43/570101543.db2.gz DFMNDHCYDBWBJE-GGAORHGYSA-N 1 2 450.587 4.483 40 0 JIABLO COc1cc2c(cc1NC(=O)C[NH+]1CCC3(CN(S(C)(=O)=O)C(C)(C)C3)CC1)oc1ccccc12 ZINC000257211816 570111559 /nfs/dbraw/zinc/11/15/59/570111559.db2.gz CANITOSSCQGNLY-UHFFFAOYSA-N 1 2 499.633 4.059 40 0 JIABLO CC(=O)N1CCC(Cc2ccccc2F)(C(=O)N2CCC(Cc3cc[nH+]c(C)c3)CC2)CC1 ZINC000257232563 570117757 /nfs/dbraw/zinc/11/77/57/570117757.db2.gz GLKBSBUHUBCYEL-UHFFFAOYSA-N 1 2 451.586 4.182 40 0 JIABLO O=C(C[N@@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257232471 570117884 /nfs/dbraw/zinc/11/78/84/570117884.db2.gz GKZOXGQIJGNCBD-OZXSUGGESA-N 1 2 481.593 4.262 40 0 JIABLO O=C(C[N@H+]1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257232471 570117885 /nfs/dbraw/zinc/11/78/85/570117885.db2.gz GKZOXGQIJGNCBD-OZXSUGGESA-N 1 2 481.593 4.262 40 0 JIABLO Cc1cc(Nc2cccc(C(=O)N3CCC4(CO[C@H](Cc5ccccn5)C4)CC3)c2)nc(C)[nH+]1 ZINC000257252780 570124041 /nfs/dbraw/zinc/12/40/41/570124041.db2.gz JWCYXNYECKHLJX-XMMPIXPASA-N 1 2 457.578 4.486 40 0 JIABLO CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCC[N@@H+]2CC(=O)NCc2ccccn2)n1 ZINC000257256421 570125047 /nfs/dbraw/zinc/12/50/47/570125047.db2.gz KLKJTUSHCYTIBH-QFIPXVFZSA-N 1 2 465.001 4.101 40 0 JIABLO CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCC[N@H+]2CC(=O)NCc2ccccn2)n1 ZINC000257256421 570125048 /nfs/dbraw/zinc/12/50/48/570125048.db2.gz KLKJTUSHCYTIBH-QFIPXVFZSA-N 1 2 465.001 4.101 40 0 JIABLO COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)C[N@H+](C)Cc4ccccc4F)C3)o2)cc1 ZINC000257278515 570132142 /nfs/dbraw/zinc/13/21/42/570132142.db2.gz OCOIQBXFYVHENL-NRFANRHFSA-N 1 2 451.542 4.251 40 0 JIABLO COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)C[N@@H+](C)Cc4ccccc4F)C3)o2)cc1 ZINC000257278515 570132143 /nfs/dbraw/zinc/13/21/43/570132143.db2.gz OCOIQBXFYVHENL-NRFANRHFSA-N 1 2 451.542 4.251 40 0 JIABLO C[C@@]1(C2CCN(C(=O)c3cccc(Cn4cc[nH+]c4)c3)CC2)CN(Cc2ccccc2)C(=O)O1 ZINC000257279384 570132552 /nfs/dbraw/zinc/13/25/52/570132552.db2.gz OGIAZUKEJUGGFF-MHZLTWQESA-N 1 2 458.562 4.195 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccc(O)c(Br)c1 ZINC000261362476 570167531 /nfs/dbraw/zinc/16/75/31/570167531.db2.gz DGMBSJIIFSRWLN-OAHLLOKOSA-O 1 2 497.192 4.062 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(OC)c1 ZINC000261362133 570167544 /nfs/dbraw/zinc/16/75/44/570167544.db2.gz CGBPOXMXVHJPDV-IBGZPJMESA-O 1 2 490.403 4.478 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(OCc2ccccc2)c1 ZINC000261363076 570167885 /nfs/dbraw/zinc/16/78/85/570167885.db2.gz FVEPPGQSORJKOH-VWLOTQADSA-O 1 2 471.562 4.351 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261363212 570167903 /nfs/dbraw/zinc/16/79/03/570167903.db2.gz PZESDOJKIYDRLO-OAHLLOKOSA-O 1 2 497.192 4.062 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cc(O)ccc1Br ZINC000261363860 570168306 /nfs/dbraw/zinc/16/83/06/570168306.db2.gz XQEAGUSLEOVTDY-OAHLLOKOSA-O 1 2 497.192 4.062 40 0 JIABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc(Br)c1 ZINC000261364303 570168350 /nfs/dbraw/zinc/16/83/50/570168350.db2.gz KNODLTHJBDZMLI-HXUWFJFHSA-O 1 2 472.388 4.315 40 0 JIABLO CCC(=O)N1c2ccc(Br)cc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(CC)cc1 ZINC000261364755 570168777 /nfs/dbraw/zinc/16/87/77/570168777.db2.gz NMZCKKQLPCDBLM-OAQYLSRUSA-O 1 2 486.415 4.487 40 0 JIABLO C[C@H](CO)Nc1nc(NCc2ccccc2Br)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328958444 570179216 /nfs/dbraw/zinc/17/92/16/570179216.db2.gz AOKQFDIJWLWPPQ-CYBMUJFWSA-N 1 2 497.315 4.053 40 0 JIABLO CC(C)[C@H](CO)Nc1nc(Nc2ccccc2I)cc(-c2ccccc2)[nH+]1 ZINC000329053923 570183177 /nfs/dbraw/zinc/18/31/77/570183177.db2.gz VIHRSFRTHQMAME-IBGZPJMESA-N 1 2 474.346 4.921 40 0 JIABLO COc1ccc(CCNC(=S)N2CCC[C@@H](c3[nH]c4cc(C)c(C)cc4[nH+]3)C2)cc1OC ZINC000001350161 194099439 /nfs/dbraw/zinc/09/94/39/194099439.db2.gz VLSSRAMRRYDBKQ-LJQANCHMSA-N 1 2 452.624 4.494 40 0 JIABLO CCc1nn2c(nnc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1ccc(Cl)cc1 ZINC000020672711 195198831 /nfs/dbraw/zinc/19/88/31/195198831.db2.gz LIURXNOYNNTQFQ-UHFFFAOYSA-N 1 2 474.996 4.274 40 0 JIABLO CCc1ccccc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)S(=O)(=O)c1ccc(C)cc1 ZINC000022430644 521848588 /nfs/dbraw/zinc/84/85/88/521848588.db2.gz KPEGGCSUOZHKKT-UHFFFAOYSA-N 1 2 488.613 4.255 40 0 JIABLO CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3-n3cc[nH+]c3)cc2)cc1 ZINC000020038525 526052156 /nfs/dbraw/zinc/05/21/56/526052156.db2.gz FOLBYLJYSFGAMU-UHFFFAOYSA-N 1 2 492.626 4.349 40 0 JIABLO O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022532671 526625890 /nfs/dbraw/zinc/62/58/90/526625890.db2.gz CYYQIMLJPMKOBJ-UHFFFAOYSA-N 1 2 469.994 4.099 40 0 JIABLO O=C(CSCc1ccc(Cl)c(Cl)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000044904008 527023064 /nfs/dbraw/zinc/02/30/64/527023064.db2.gz RBACOHPOHNXONW-UHFFFAOYSA-N 1 2 453.391 4.300 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@H+](Cc2cc3c(C)ccc(C)c3[nH]c2=O)C2CCCC2)cc1 ZINC000000927056 553863729 /nfs/dbraw/zinc/86/37/29/553863729.db2.gz DKUXMLKKRQGWIX-UHFFFAOYSA-N 1 2 472.593 4.133 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@@H+](Cc2cc3c(C)ccc(C)c3[nH]c2=O)C2CCCC2)cc1 ZINC000000927056 553863731 /nfs/dbraw/zinc/86/37/31/553863731.db2.gz DKUXMLKKRQGWIX-UHFFFAOYSA-N 1 2 472.593 4.133 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@H+](Cc2cc3c(C)cc(C)cc3[nH]c2=O)C2CCCC2)cc1 ZINC000000927453 553864189 /nfs/dbraw/zinc/86/41/89/553864189.db2.gz ASOZJUOGGWNEKX-UHFFFAOYSA-N 1 2 472.593 4.133 40 0 JIABLO COc1ccc(Cn2nnnc2C[N@@H+](Cc2cc3c(C)cc(C)cc3[nH]c2=O)C2CCCC2)cc1 ZINC000000927453 553864193 /nfs/dbraw/zinc/86/41/93/553864193.db2.gz ASOZJUOGGWNEKX-UHFFFAOYSA-N 1 2 472.593 4.133 40 0 JIABLO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)c1 ZINC000009063060 554880787 /nfs/dbraw/zinc/88/07/87/554880787.db2.gz OSCCTDDTLFIFRT-UHFFFAOYSA-N 1 2 470.620 4.103 40 0 JIABLO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@H]1C ZINC000009205472 554974949 /nfs/dbraw/zinc/97/49/49/554974949.db2.gz VZXWLBJWOQBOSB-BRWVUGGUSA-N 1 2 453.587 4.487 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013494499 555404957 /nfs/dbraw/zinc/40/49/57/555404957.db2.gz ZLPYMQPVJBAOFT-SFTDATJTSA-N 1 2 452.603 4.019 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013494499 555404960 /nfs/dbraw/zinc/40/49/60/555404960.db2.gz ZLPYMQPVJBAOFT-SFTDATJTSA-N 1 2 452.603 4.019 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495457 555407793 /nfs/dbraw/zinc/40/77/93/555407793.db2.gz DFMNDHCYDBWBJE-GMAHTHKFSA-N 1 2 450.587 4.070 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495457 555407797 /nfs/dbraw/zinc/40/77/97/555407797.db2.gz DFMNDHCYDBWBJE-GMAHTHKFSA-N 1 2 450.587 4.070 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495492 555408164 /nfs/dbraw/zinc/40/81/64/555408164.db2.gz XLDXGMDWWJWLPC-GOTSBHOMSA-N 1 2 464.614 4.379 40 0 JIABLO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495492 555408167 /nfs/dbraw/zinc/40/81/67/555408167.db2.gz XLDXGMDWWJWLPC-GOTSBHOMSA-N 1 2 464.614 4.379 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495765 555409252 /nfs/dbraw/zinc/40/92/52/555409252.db2.gz OOLQURQGDKIDKL-REWPJTCUSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495765 555409253 /nfs/dbraw/zinc/40/92/53/555409253.db2.gz OOLQURQGDKIDKL-REWPJTCUSA-N 1 2 478.622 4.217 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498615 555423007 /nfs/dbraw/zinc/42/30/07/555423007.db2.gz GANUVMIOQGIQDU-JTHBVZDNSA-N 1 2 482.629 4.047 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498615 555423008 /nfs/dbraw/zinc/42/30/08/555423008.db2.gz GANUVMIOQGIQDU-JTHBVZDNSA-N 1 2 482.629 4.047 40 0 JIABLO COc1ccc2cc(C[N@H+](Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498707 555423872 /nfs/dbraw/zinc/42/38/72/555423872.db2.gz XMZUERUAKHXHCS-JOCHJYFZSA-N 1 2 464.570 4.271 40 0 JIABLO COc1ccc2cc(C[N@@H+](Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498707 555423875 /nfs/dbraw/zinc/42/38/75/555423875.db2.gz XMZUERUAKHXHCS-JOCHJYFZSA-N 1 2 464.570 4.271 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499068 555427681 /nfs/dbraw/zinc/42/76/81/555427681.db2.gz OTINNDGKFSQLFS-AREMUKBSSA-N 1 2 488.636 4.486 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499068 555427684 /nfs/dbraw/zinc/42/76/84/555427684.db2.gz OTINNDGKFSQLFS-AREMUKBSSA-N 1 2 488.636 4.486 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499514 555432257 /nfs/dbraw/zinc/43/22/57/555432257.db2.gz CYGIMVHHWSTIGG-DEOSSOPVSA-N 1 2 466.630 4.362 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013499514 555432258 /nfs/dbraw/zinc/43/22/58/555432258.db2.gz CYGIMVHHWSTIGG-DEOSSOPVSA-N 1 2 466.630 4.362 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500249 555438143 /nfs/dbraw/zinc/43/81/43/555438143.db2.gz WGLRTVQVOMDASK-GMAHTHKFSA-N 1 2 482.629 4.047 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500249 555438144 /nfs/dbraw/zinc/43/81/44/555438144.db2.gz WGLRTVQVOMDASK-GMAHTHKFSA-N 1 2 482.629 4.047 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013500581 555441892 /nfs/dbraw/zinc/44/18/92/555441892.db2.gz WSULRPCFWQQOCH-XMMPIXPASA-N 1 2 482.629 4.000 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013500581 555441894 /nfs/dbraw/zinc/44/18/94/555441894.db2.gz WSULRPCFWQQOCH-XMMPIXPASA-N 1 2 482.629 4.000 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500874 555444721 /nfs/dbraw/zinc/44/47/21/555444721.db2.gz OKAIJRAYQLFBIP-JTHBVZDNSA-N 1 2 466.630 4.491 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500874 555444724 /nfs/dbraw/zinc/44/47/24/555444724.db2.gz OKAIJRAYQLFBIP-JTHBVZDNSA-N 1 2 466.630 4.491 40 0 JIABLO COc1ccc(CCn2nnnc2[C@@H](c2ccc(C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000013505600 555467264 /nfs/dbraw/zinc/46/72/64/555467264.db2.gz PLCFGCABNOFSDL-MUUNZHRXSA-N 1 2 498.631 4.153 40 0 JIABLO CCOc1ccc(OCC)c(NC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000013561949 555495456 /nfs/dbraw/zinc/49/54/56/555495456.db2.gz QLXZAVZAYRLHNY-UHFFFAOYSA-N 1 2 451.489 4.264 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c2cccc(C)c2C)cc1 ZINC000020046588 555617262 /nfs/dbraw/zinc/61/72/62/555617262.db2.gz MKXRKWDTCKLRIJ-UHFFFAOYSA-N 1 2 488.613 4.309 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)CC)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020080625 555629468 /nfs/dbraw/zinc/62/94/68/555629468.db2.gz QUHVZRHPNJKSKD-DEOSSOPVSA-N 1 2 490.608 4.288 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)CC)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000020080625 555629470 /nfs/dbraw/zinc/62/94/70/555629470.db2.gz QUHVZRHPNJKSKD-DEOSSOPVSA-N 1 2 490.608 4.288 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000020121385 555655487 /nfs/dbraw/zinc/65/54/87/555655487.db2.gz DHTBRNLDFQKJAQ-NRFANRHFSA-N 1 2 454.619 4.002 40 0 JIABLO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000020121385 555655488 /nfs/dbraw/zinc/65/54/88/555655488.db2.gz DHTBRNLDFQKJAQ-NRFANRHFSA-N 1 2 454.619 4.002 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCC1)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000019526612 556351214 /nfs/dbraw/zinc/35/12/14/556351214.db2.gz CXQHSWGMGBHJDI-VWLOTQADSA-N 1 2 488.592 4.258 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCC1)c1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000019526612 556351215 /nfs/dbraw/zinc/35/12/15/556351215.db2.gz CXQHSWGMGBHJDI-VWLOTQADSA-N 1 2 488.592 4.258 40 0 JIABLO O=C(Nc1cccc(Cl)c1)OC[C@@H](C[NH+]1CCOCC1)OC(=O)Nc1cccc(Cl)c1 ZINC000031628414 556400650 /nfs/dbraw/zinc/40/06/50/556400650.db2.gz UOLPXEQDKPJHKI-LJQANCHMSA-N 1 2 468.337 4.491 40 0 JIABLO Cc1c(Cl)cccc1NC(=O)CSC1=[NH+][C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000032640341 556462245 /nfs/dbraw/zinc/46/22/45/556462245.db2.gz ZSNUWAARVHJWSX-MOPGFXCFSA-N 1 2 498.457 4.011 40 0 JIABLO C[C@@]1(O)CC[N@H+](Cc2ccncc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514289390 560032812 /nfs/dbraw/zinc/03/28/12/560032812.db2.gz JTOCRIOCHFBGIP-QNWVGRARSA-N 1 2 459.974 4.432 40 0 biogenic,in-vitro JIABLO C[C@@]1(O)CC[N@@H+](Cc2ccncc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514289390 560032813 /nfs/dbraw/zinc/03/28/13/560032813.db2.gz JTOCRIOCHFBGIP-QNWVGRARSA-N 1 2 459.974 4.432 40 0 biogenic,in-vitro JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937161 569638628 /nfs/dbraw/zinc/63/86/28/569638628.db2.gz PWKVOKHXKAYGPD-IRLDBZIGSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937161 569638629 /nfs/dbraw/zinc/63/86/29/569638629.db2.gz PWKVOKHXKAYGPD-IRLDBZIGSA-N 1 2 478.622 4.217 40 0 JIABLO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1 ZINC000039767868 569811751 /nfs/dbraw/zinc/81/17/51/569811751.db2.gz QHFORHKHNNUVGL-UHFFFAOYSA-N 1 2 470.620 4.103 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000103527570 569835838 /nfs/dbraw/zinc/83/58/38/569835838.db2.gz NAPWZHSPJUSRDX-QSNWEANLSA-N 1 2 476.747 4.078 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000103527570 569835839 /nfs/dbraw/zinc/83/58/39/569835839.db2.gz NAPWZHSPJUSRDX-QSNWEANLSA-N 1 2 476.747 4.078 40 0 JIABLO Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)C[NH+]4C[C@H](C)O[C@@H](C)C4)ccc3c2=O)c1 ZINC000170626124 569873378 /nfs/dbraw/zinc/87/33/78/569873378.db2.gz HWWPDKXFKAZFQL-UFYCRDLUSA-N 1 2 453.535 4.051 40 0 JIABLO Cc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)Nc1ccccc1 ZINC000408626490 569980644 /nfs/dbraw/zinc/98/06/44/569980644.db2.gz XIYKIGQCVIPLRO-DHZHZOJOSA-N 1 2 475.614 4.267 40 0 JIABLO COc1cc(C[NH+]2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)cc(OC)c1OC ZINC000225224120 569983757 /nfs/dbraw/zinc/98/37/57/569983757.db2.gz VZONBQZNBVXPOR-UHFFFAOYSA-N 1 2 453.967 4.020 40 0 JIABLO CCOC(=O)c1ccc(NC(=O)COC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000408669083 570006341 /nfs/dbraw/zinc/00/63/41/570006341.db2.gz MPSJRUCELYJACT-UHFFFAOYSA-N 1 2 460.530 4.047 40 0 JIABLO CCCOC(=O)c1ccc(NC(=O)COC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000408671070 570007474 /nfs/dbraw/zinc/00/74/74/570007474.db2.gz SLLMOSWFIQNIDK-UHFFFAOYSA-N 1 2 474.557 4.438 40 0 JIABLO CCCCCOc1ccc([C@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408703145 570023143 /nfs/dbraw/zinc/02/31/43/570023143.db2.gz DUIGUKCXSAWDGT-DEOSSOPVSA-N 1 2 477.565 4.445 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000231442874 570046661 /nfs/dbraw/zinc/04/66/61/570046661.db2.gz QWOQBMSGBFZEMH-ISKFKSNPSA-N 1 2 480.613 4.017 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000231442874 570046662 /nfs/dbraw/zinc/04/66/62/570046662.db2.gz QWOQBMSGBFZEMH-ISKFKSNPSA-N 1 2 480.613 4.017 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000408921120 570077164 /nfs/dbraw/zinc/07/71/64/570077164.db2.gz SPHJGJONMVYUHO-UHFFFAOYSA-N 1 2 485.993 4.225 40 0 JIABLO CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccccc1)CC2=O ZINC000253406096 570097121 /nfs/dbraw/zinc/09/71/21/570097121.db2.gz UEEYQHMNJVNQNN-NASYQJRXSA-N 1 2 489.660 4.361 40 0 JIABLO CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccccc1)CC2=O ZINC000253406096 570097123 /nfs/dbraw/zinc/09/71/23/570097123.db2.gz UEEYQHMNJVNQNN-NASYQJRXSA-N 1 2 489.660 4.361 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500321 570101378 /nfs/dbraw/zinc/10/13/78/570101378.db2.gz BWXCIUNLSFTSLX-OFNKIYASSA-N 1 2 462.554 4.009 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500321 570101379 /nfs/dbraw/zinc/10/13/79/570101379.db2.gz BWXCIUNLSFTSLX-OFNKIYASSA-N 1 2 462.554 4.009 40 0 JIABLO Cc1cc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000253500513 570102221 /nfs/dbraw/zinc/10/22/21/570102221.db2.gz SNAPQADSODYHIU-ARNLJNQMSA-N 1 2 494.640 4.101 40 0 JIABLO Cc1cc2cc(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000253500513 570102222 /nfs/dbraw/zinc/10/22/22/570102222.db2.gz SNAPQADSODYHIU-ARNLJNQMSA-N 1 2 494.640 4.101 40 0 JIABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1CCCC[C@@H]1C1CCN(C(=O)c2cnc(C)cn2)CC1 ZINC000257212608 570111924 /nfs/dbraw/zinc/11/19/24/570111924.db2.gz CEFIVCGKGGJFIE-RUZDIDTESA-N 1 2 488.636 4.157 40 0 JIABLO CCc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)CCCNc2ncnc3ccccc32)n1 ZINC000257215074 570112667 /nfs/dbraw/zinc/11/26/67/570112667.db2.gz COOMKXSKFORZDC-JOCHJYFZSA-N 1 2 455.566 4.329 40 0 JIABLO CC(=O)c1ccc(NC(=O)C[N@@H+]2CCC[C@H]3O[C@H]4c5ccc(O)cc5OC(C)(C)[C@@H]4C[C@H]32)cc1 ZINC000257227616 570116317 /nfs/dbraw/zinc/11/63/17/570116317.db2.gz FQDSJASNYCOJAS-FCBCXNLDSA-N 1 2 464.562 4.315 40 0 JIABLO CC(=O)c1ccc(NC(=O)C[N@H+]2CCC[C@H]3O[C@H]4c5ccc(O)cc5OC(C)(C)[C@@H]4C[C@H]32)cc1 ZINC000257227616 570116318 /nfs/dbraw/zinc/11/63/18/570116318.db2.gz FQDSJASNYCOJAS-FCBCXNLDSA-N 1 2 464.562 4.315 40 0 JIABLO O=C(c1cccc(Cn2cc[nH+]c2)c1)N1CCC2(C[C@@H](Oc3ccccc3Cl)CO2)CC1 ZINC000257247298 570122355 /nfs/dbraw/zinc/12/23/55/570122355.db2.gz IYIPTLDUBHKPDO-OAQYLSRUSA-N 1 2 451.954 4.428 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@H](Cc2cccc3ncccc23)CC1 ZINC000257251602 570123546 /nfs/dbraw/zinc/12/35/46/570123546.db2.gz JRKVZXOZDPTUBY-QHCPKHFHSA-N 1 2 473.617 4.431 40 0 JIABLO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2cccc(F)c2F)C1 ZINC000257252360 570123805 /nfs/dbraw/zinc/12/38/05/570123805.db2.gz JUNYVBBYDLNBPM-DNQXCXABSA-N 1 2 452.501 4.349 40 0 JIABLO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccccc2)Cc2cccc(F)c2F)C1 ZINC000257252360 570123806 /nfs/dbraw/zinc/12/38/06/570123806.db2.gz JUNYVBBYDLNBPM-DNQXCXABSA-N 1 2 452.501 4.349 40 0 JIABLO CCn1cc(NC(=O)C[N@@H+]2[C@H](c3cccc(C(F)(F)F)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)c(C)n1 ZINC000257268515 570129116 /nfs/dbraw/zinc/12/91/16/570129116.db2.gz MMAZNIYNWHCPQF-HFMPRLQTSA-N 1 2 491.558 4.433 40 0 JIABLO CCn1cc(NC(=O)C[N@H+]2[C@H](c3cccc(C(F)(F)F)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)c(C)n1 ZINC000257268515 570129118 /nfs/dbraw/zinc/12/91/18/570129118.db2.gz MMAZNIYNWHCPQF-HFMPRLQTSA-N 1 2 491.558 4.433 40 0 JIABLO Cc1sc(NC(=O)C[N@@H+]2CC[C@H](Oc3ccccc3)[C@@](C)(O)C2)nc1-c1ccc(F)cc1 ZINC000257273370 570130612 /nfs/dbraw/zinc/13/06/12/570130612.db2.gz NGGOJHCAPFUGLN-RDPSFJRHSA-N 1 2 455.555 4.100 40 0 JIABLO Cc1sc(NC(=O)C[N@H+]2CC[C@H](Oc3ccccc3)[C@@](C)(O)C2)nc1-c1ccc(F)cc1 ZINC000257273370 570130613 /nfs/dbraw/zinc/13/06/13/570130613.db2.gz NGGOJHCAPFUGLN-RDPSFJRHSA-N 1 2 455.555 4.100 40 0 JIABLO COc1ccc(C[C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(Cn3cc[nH+]c3)c2)cc1 ZINC000257285171 570134249 /nfs/dbraw/zinc/13/42/49/570134249.db2.gz PFYMFWVYXJAYJU-NSVAZKTRSA-N 1 2 459.590 4.319 40 0 JIABLO CN(Cc1ccccc1)C(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000257287079 570134764 /nfs/dbraw/zinc/13/47/64/570134764.db2.gz POKDJNKRCXFKIL-MHZLTWQESA-N 1 2 495.023 4.273 40 0 JIABLO COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3C(=O)c3cccc(Cn4cc[nH+]c4)c3)O[C@@H]21 ZINC000257309204 570141182 /nfs/dbraw/zinc/14/11/82/570141182.db2.gz TZYIREPVAYADIS-QENXHYHDSA-N 1 2 473.573 4.472 40 0 JIABLO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2cc(F)ccc2F)C1 ZINC000257310564 570141586 /nfs/dbraw/zinc/14/15/86/570141586.db2.gz UFQNSOGBFVWEAP-JWQCQUIFSA-N 1 2 452.501 4.349 40 0 JIABLO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@@H+](Cc2ccccc2)Cc2cc(F)ccc2F)C1 ZINC000257310564 570141587 /nfs/dbraw/zinc/14/15/87/570141587.db2.gz UFQNSOGBFVWEAP-JWQCQUIFSA-N 1 2 452.501 4.349 40 0 JIABLO CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)[C@H]3C[C@H]21 ZINC000257340729 570150529 /nfs/dbraw/zinc/15/05/29/570150529.db2.gz ZHIBOXHOMVBRJY-JSRBNTPPSA-N 1 2 459.546 4.169 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(F)cc3)c(OC)c2)N2NC=NC2=[NH+]1 ZINC000409180335 570158846 /nfs/dbraw/zinc/15/88/46/570158846.db2.gz WLAWJEZGKBHOGJ-QHCPKHFHSA-N 1 2 466.513 4.290 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(F)cc3)c(OC)c2)N2NC=[NH+]C2=N1 ZINC000409180335 570158848 /nfs/dbraw/zinc/15/88/48/570158848.db2.gz WLAWJEZGKBHOGJ-QHCPKHFHSA-N 1 2 466.513 4.290 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)cc1 ZINC000261362444 570167518 /nfs/dbraw/zinc/16/75/18/570167518.db2.gz CZYQFTMOTHLEHV-HSZRJFAPSA-O 1 2 451.572 4.341 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1OCc1ccccc1 ZINC000261364607 570168542 /nfs/dbraw/zinc/16/85/42/570168542.db2.gz MMRPSUBKHWOCFC-VWLOTQADSA-O 1 2 471.562 4.351 40 0 JIABLO CCc1ccc([C@@H]2N(C(C)=O)c3ccc(Br)cc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261366183 570169440 /nfs/dbraw/zinc/16/94/40/570169440.db2.gz XSYIAGUEJKSRHC-HXUWFJFHSA-O 1 2 472.388 4.097 40 0 JIABLO OCCCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccccc2)[nH+]1 ZINC000328984061 570180523 /nfs/dbraw/zinc/18/05/23/570180523.db2.gz HKGXGESWFRBXDN-UHFFFAOYSA-N 1 2 467.289 4.307 40 0 JIABLO CC(C)[C@@H](CO)Nc1nc(Nc2ccccc2I)cc(-c2ccccc2)[nH+]1 ZINC000329053931 570183138 /nfs/dbraw/zinc/18/31/38/570183138.db2.gz VIHRSFRTHQMAME-LJQANCHMSA-N 1 2 474.346 4.921 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc12 ZINC000001371640 194105960 /nfs/dbraw/zinc/10/59/60/194105960.db2.gz IMIFNEJHLUNULA-UHFFFAOYSA-N 1 2 468.985 4.165 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374346 194108637 /nfs/dbraw/zinc/10/86/37/194108637.db2.gz MDZMNPOWNCINSF-QHCPKHFHSA-N 1 2 460.582 4.432 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374346 194108639 /nfs/dbraw/zinc/10/86/39/194108639.db2.gz MDZMNPOWNCINSF-QHCPKHFHSA-N 1 2 460.582 4.432 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)CC)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594637 195351985 /nfs/dbraw/zinc/35/19/85/195351985.db2.gz GCDLYLUHFNWILO-HSZRJFAPSA-N 1 2 460.582 4.280 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)CC)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594637 195351987 /nfs/dbraw/zinc/35/19/87/195351987.db2.gz GCDLYLUHFNWILO-HSZRJFAPSA-N 1 2 460.582 4.280 40 0 JIABLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057641542 195355494 /nfs/dbraw/zinc/35/54/94/195355494.db2.gz BFWZVLWASWKPGJ-RUZDIDTESA-N 1 2 474.609 4.240 40 0 JIABLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000057641542 195355496 /nfs/dbraw/zinc/35/54/96/195355496.db2.gz BFWZVLWASWKPGJ-RUZDIDTESA-N 1 2 474.609 4.240 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2ccc(C)c(C)c2)cc1 ZINC000020483868 525506172 /nfs/dbraw/zinc/50/61/72/525506172.db2.gz PMEJTIVKRQEMCJ-UHFFFAOYSA-N 1 2 488.613 4.309 40 0 JIABLO CCOC(=O)C1CC[NH+]([C@H](c2nnnn2C2CCCCC2)c2cc3ccc(C)c(C)c3[nH]c2=O)CC1 ZINC000000909215 553840953 /nfs/dbraw/zinc/84/09/53/553840953.db2.gz SAPQSWUQYLWOEW-DEOSSOPVSA-N 1 2 492.624 4.001 40 0 JIABLO Cc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 ZINC000000926196 553862378 /nfs/dbraw/zinc/86/23/78/553862378.db2.gz BDGMYECCUZTZJM-UHFFFAOYSA-N 1 2 464.573 4.116 40 0 JIABLO Cc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 ZINC000000926196 553862381 /nfs/dbraw/zinc/86/23/81/553862381.db2.gz BDGMYECCUZTZJM-UHFFFAOYSA-N 1 2 464.573 4.116 40 0 JIABLO Fc1ccc(Cn2nnnc2[C@H](c2cccs2)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000001346113 553955490 /nfs/dbraw/zinc/95/54/90/553955490.db2.gz IBFZXZDFDRQQGY-QHCPKHFHSA-N 1 2 483.016 4.483 40 0 JIABLO COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)[NH+]2CCC(C)CC2)cc1 ZINC000006322193 554531511 /nfs/dbraw/zinc/53/15/11/554531511.db2.gz IXFBLHOCUDPUMW-VWLOTQADSA-N 1 2 472.593 4.010 40 0 JIABLO Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12 ZINC000006443783 554537992 /nfs/dbraw/zinc/53/79/92/554537992.db2.gz DDQQCGKJGXBSRX-SQHAQQRYSA-N 1 2 498.631 4.046 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)cc2c1 ZINC000013494296 555403813 /nfs/dbraw/zinc/40/38/13/555403813.db2.gz LURPWCPPDIXKCM-UHFFFAOYSA-N 1 2 456.594 4.319 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)cc2c1 ZINC000013494296 555403816 /nfs/dbraw/zinc/40/38/16/555403816.db2.gz LURPWCPPDIXKCM-UHFFFAOYSA-N 1 2 456.594 4.319 40 0 JIABLO Cc1cc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498961 555426402 /nfs/dbraw/zinc/42/64/02/555426402.db2.gz WFJHAMXTTOTGIE-DHLKQENFSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cc2cc(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498961 555426404 /nfs/dbraw/zinc/42/64/04/555426404.db2.gz WFJHAMXTTOTGIE-DHLKQENFSA-N 1 2 490.608 4.151 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)[N@H+](CC)Cc3ccccc3)cc2c1 ZINC000019973307 555575757 /nfs/dbraw/zinc/57/57/57/555575757.db2.gz OGUFGEMSNCDCPP-HSZRJFAPSA-N 1 2 460.582 4.280 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)[N@@H+](CC)Cc3ccccc3)cc2c1 ZINC000019973307 555575759 /nfs/dbraw/zinc/57/57/59/555575759.db2.gz OGUFGEMSNCDCPP-HSZRJFAPSA-N 1 2 460.582 4.280 40 0 JIABLO CCCC[C@]1(C(=O)OCC)[NH2+][C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 ZINC000020150711 555666945 /nfs/dbraw/zinc/66/69/45/555666945.db2.gz LKMFXSOITMMFPV-SMTRIPRVSA-N 1 2 470.591 4.089 40 0 JIABLO CCOC(=O)c1c(NC(=O)CN2CCC(C)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022537698 555934214 /nfs/dbraw/zinc/93/42/14/555934214.db2.gz KPPSDPUSKAQSRN-UHFFFAOYSA-N 1 2 455.624 4.154 40 0 JIABLO CCOC(=O)c1c(NC(=O)CN2CCC(C)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022537698 555934217 /nfs/dbraw/zinc/93/42/17/555934217.db2.gz KPPSDPUSKAQSRN-UHFFFAOYSA-N 1 2 455.624 4.154 40 0 JIABLO COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CC[NH+](Cc3ccccc3OC)CC2)cc1 ZINC000022928563 555979542 /nfs/dbraw/zinc/97/95/42/555979542.db2.gz LJLCANQQGYUIJL-SANMLTNESA-N 1 2 476.625 4.103 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1F)c1ccc(Cl)cc1 ZINC000023510969 556076418 /nfs/dbraw/zinc/07/64/18/556076418.db2.gz IXCCUGGECVDKRV-UHFFFAOYSA-N 1 2 487.984 4.238 40 0 JIABLO COc1ccc(C(=O)O[C@@H](COCCC23CC4CC(CC(C4)C2)C3)C[NH+]2CCOCC2)cc1 ZINC000026781906 556262964 /nfs/dbraw/zinc/26/29/64/556262964.db2.gz FKUBCEIAPRCOMZ-KCFSFPSPSA-N 1 2 457.611 4.176 40 0 JIABLO CCCN(c1ccc2sc(C(=O)N3CC[NH+](C)CC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 ZINC000028209344 556320432 /nfs/dbraw/zinc/32/04/32/556320432.db2.gz PXIRTAZTGKJWHS-UHFFFAOYSA-N 1 2 471.648 4.203 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccccc1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019526620 556351154 /nfs/dbraw/zinc/35/11/54/556351154.db2.gz WLUHEFXYVXETQZ-SANMLTNESA-N 1 2 480.572 4.183 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1Cc1ccccc1)c1cc2cc(OC)ccc2[nH]c1=O ZINC000019526620 556351157 /nfs/dbraw/zinc/35/11/57/556351157.db2.gz WLUHEFXYVXETQZ-SANMLTNESA-N 1 2 480.572 4.183 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000033936963 569638255 /nfs/dbraw/zinc/63/82/55/569638255.db2.gz MCJYPHNKYLTDCK-RSXGOPAZSA-N 1 2 486.620 4.258 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000033936963 569638256 /nfs/dbraw/zinc/63/82/56/569638256.db2.gz MCJYPHNKYLTDCK-RSXGOPAZSA-N 1 2 486.620 4.258 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937101 569638336 /nfs/dbraw/zinc/63/83/36/569638336.db2.gz QCKMFKGKSMXCTF-RPWUZVMVSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937101 569638338 /nfs/dbraw/zinc/63/83/38/569638338.db2.gz QCKMFKGKSMXCTF-RPWUZVMVSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937104 569638454 /nfs/dbraw/zinc/63/84/54/569638454.db2.gz LLKUXIIFVDUPNR-ILBGXUMGSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937104 569638455 /nfs/dbraw/zinc/63/84/55/569638455.db2.gz LLKUXIIFVDUPNR-ILBGXUMGSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937082 569638487 /nfs/dbraw/zinc/63/84/87/569638487.db2.gz KKDKNCYWJLNQPH-DNQXCXABSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937082 569638488 /nfs/dbraw/zinc/63/84/88/569638488.db2.gz KKDKNCYWJLNQPH-DNQXCXABSA-N 1 2 472.593 4.156 40 0 JIABLO COc1ccc(OC)c(C(=O)[C@H]2[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@H+]23)c1 ZINC000103525553 569835637 /nfs/dbraw/zinc/83/56/37/569835637.db2.gz XNTOPXWHZWCKPS-QEGGNFSNSA-N 1 2 486.568 4.230 40 0 JIABLO COc1ccc(OC)c(C(=O)[C@H]2[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=C[N@@H+]23)c1 ZINC000103525553 569835639 /nfs/dbraw/zinc/83/56/39/569835639.db2.gz XNTOPXWHZWCKPS-QEGGNFSNSA-N 1 2 486.568 4.230 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1CC[NH+]1CCOCC1 ZINC000223155607 569901354 /nfs/dbraw/zinc/90/13/54/569901354.db2.gz ZUZPYOIZEVVVIK-SVBPBHIXSA-N 1 2 483.641 4.330 40 0 JIABLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)c(C)n1C1CCCC1 ZINC000223180170 569902334 /nfs/dbraw/zinc/90/23/34/569902334.db2.gz NTIBJGYDOMHOKI-JWQCQUIFSA-N 1 2 467.683 4.310 40 0 JIABLO S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1CCC[NH+]1CCOCC1 ZINC000223205763 569903428 /nfs/dbraw/zinc/90/34/28/569903428.db2.gz CYUFAUBXDPDCMY-DNQXCXABSA-N 1 2 453.656 4.083 40 0 JIABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1COc1ccccc1C ZINC000224102963 569933283 /nfs/dbraw/zinc/93/32/83/569933283.db2.gz GRNMIWOXFKWWMX-UHFFFAOYSA-N 1 2 474.557 4.269 40 0 JIABLO COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@H]2c2cccc(OCc3ccccc3)c2)cc1 ZINC000408704990 570024351 /nfs/dbraw/zinc/02/43/51/570024351.db2.gz WRRDVZPBJIKJQR-VWLOTQADSA-N 1 2 467.529 4.446 40 0 JIABLO CCOc1cc(C)ccc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000231430148 570046665 /nfs/dbraw/zinc/04/66/65/570046665.db2.gz PUSBMTOIEFSILS-UHFFFAOYSA-N 1 2 450.604 4.490 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 ZINC000231489428 570046715 /nfs/dbraw/zinc/04/67/15/570046715.db2.gz AQRMBCAUPHRQDL-ISKFKSNPSA-N 1 2 496.656 4.437 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 ZINC000231489428 570046716 /nfs/dbraw/zinc/04/67/16/570046716.db2.gz AQRMBCAUPHRQDL-ISKFKSNPSA-N 1 2 496.656 4.437 40 0 JIABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500326 570101582 /nfs/dbraw/zinc/10/15/82/570101582.db2.gz CMSCSGARONMOKD-VDKIKQQVSA-N 1 2 494.640 4.245 40 0 JIABLO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500326 570101583 /nfs/dbraw/zinc/10/15/83/570101583.db2.gz CMSCSGARONMOKD-VDKIKQQVSA-N 1 2 494.640 4.245 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000253500561 570102149 /nfs/dbraw/zinc/10/21/49/570102149.db2.gz WQGBETFMBDQVFW-QPPBQGQZSA-N 1 2 476.581 4.255 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 ZINC000253500561 570102150 /nfs/dbraw/zinc/10/21/50/570102150.db2.gz WQGBETFMBDQVFW-QPPBQGQZSA-N 1 2 476.581 4.255 40 0 JIABLO CCc1cc(Nc2ccc(F)cn2)nc(C2CC[NH+](CC(=O)Nc3ccccc3F)CC2)n1 ZINC000257205216 570109371 /nfs/dbraw/zinc/10/93/71/570109371.db2.gz AYCYBHVUZONJBZ-UHFFFAOYSA-N 1 2 452.509 4.274 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@H](Cc2ccnc3ccccc23)CC1 ZINC000257241434 570120687 /nfs/dbraw/zinc/12/06/87/570120687.db2.gz HYAJXHKMVCFOCM-QHCPKHFHSA-N 1 2 473.617 4.431 40 0 JIABLO O=C(C[N@@H+]1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 ZINC000257261686 570126861 /nfs/dbraw/zinc/12/68/61/570126861.db2.gz LIKHIXWFENYAAB-XUZZJYLKSA-N 1 2 455.555 4.214 40 0 JIABLO O=C(C[N@H+]1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 ZINC000257261686 570126862 /nfs/dbraw/zinc/12/68/62/570126862.db2.gz LIKHIXWFENYAAB-XUZZJYLKSA-N 1 2 455.555 4.214 40 0 JIABLO COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H]2c2cccc(-c3c[nH+]cn3C)n2)cn1 ZINC000257267152 570128676 /nfs/dbraw/zinc/12/86/76/570128676.db2.gz MGDVFWPWRJPRAC-DEOSSOPVSA-N 1 2 453.546 4.454 40 0 JIABLO COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H]2c2cccc(-c3c[nH+]cn3C)n2)cn1 ZINC000257267153 570128756 /nfs/dbraw/zinc/12/87/56/570128756.db2.gz MGDVFWPWRJPRAC-XMMPIXPASA-N 1 2 453.546 4.454 40 0 JIABLO CC(C)CS(=O)(=O)N1CC(C)(C)CC2(CC[NH+](CC(=O)Nc3ccc(Cl)cc3)CC2)C1 ZINC000257268417 570129053 /nfs/dbraw/zinc/12/90/53/570129053.db2.gz MLPYSGAKGNPZMO-UHFFFAOYSA-N 1 2 470.079 4.078 40 0 JIABLO Cc1cc(CC2CCN(C(=O)C3(C)CCN(C(=O)Cc4cccc(F)c4)CC3)CC2)cc[nH+]1 ZINC000257298543 570137919 /nfs/dbraw/zinc/13/79/19/570137919.db2.gz RMENYXAJHZQOKL-UHFFFAOYSA-N 1 2 451.586 4.182 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@@H](Cc2ccnc3ccccc23)CC1 ZINC000257306048 570140185 /nfs/dbraw/zinc/14/01/85/570140185.db2.gz SSRMXPJAUQJZKE-HSZRJFAPSA-N 1 2 473.617 4.431 40 0 JIABLO Cc1c(NC(=O)C[N@H+]2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)cnn1C ZINC000257306745 570140434 /nfs/dbraw/zinc/14/04/34/570140434.db2.gz SVQTUCFZLYWTJK-NRFANRHFSA-N 1 2 468.005 4.071 40 0 JIABLO Cc1c(NC(=O)C[N@@H+]2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)cnn1C ZINC000257306745 570140435 /nfs/dbraw/zinc/14/04/35/570140435.db2.gz SVQTUCFZLYWTJK-NRFANRHFSA-N 1 2 468.005 4.071 40 0 JIABLO Cc1sc(NC(=O)C[N@@H+]2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)nc1-c1ccccc1 ZINC000257314836 570142967 /nfs/dbraw/zinc/14/29/67/570142967.db2.gz UYRAIALOZWKBFU-RDPSFJRHSA-N 1 2 455.555 4.100 40 0 JIABLO Cc1sc(NC(=O)C[N@H+]2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)nc1-c1ccccc1 ZINC000257314836 570142968 /nfs/dbraw/zinc/14/29/68/570142968.db2.gz UYRAIALOZWKBFU-RDPSFJRHSA-N 1 2 455.555 4.100 40 0 JIABLO CCc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)CCNc2ncnc3ccc(C)cc32)n1 ZINC000257337071 570149615 /nfs/dbraw/zinc/14/96/15/570149615.db2.gz YRGMJPWUZFZAOV-QFIPXVFZSA-N 1 2 455.566 4.247 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3F)c(OC)c2)N2NC=NC2=[NH+]1 ZINC000409176501 570157084 /nfs/dbraw/zinc/15/70/84/570157084.db2.gz PLBQMYOAXLAITO-QHCPKHFHSA-N 1 2 466.513 4.290 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3F)c(OC)c2)N2NC=[NH+]C2=N1 ZINC000409176501 570157085 /nfs/dbraw/zinc/15/70/85/570157085.db2.gz PLBQMYOAXLAITO-QHCPKHFHSA-N 1 2 466.513 4.290 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(OCc2ccccc2)c1 ZINC000261363075 570167900 /nfs/dbraw/zinc/16/79/00/570167900.db2.gz FVEPPGQSORJKOH-RUZDIDTESA-O 1 2 471.562 4.351 40 0 JIABLO CCC(=O)N1c2ccc(Br)cc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(CC)cc1 ZINC000261364754 570168809 /nfs/dbraw/zinc/16/88/09/570168809.db2.gz NMZCKKQLPCDBLM-NRFANRHFSA-O 1 2 486.415 4.487 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(OC)c1 ZINC000261366178 570169447 /nfs/dbraw/zinc/16/94/47/570169447.db2.gz XSPZZZATCULRHA-HSZRJFAPSA-O 1 2 451.572 4.341 40 0 JIABLO CCc1ccc([C@H]2N(C(C)=O)c3ccc(Br)cc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261366182 570169450 /nfs/dbraw/zinc/16/94/50/570169450.db2.gz XSYIAGUEJKSRHC-FQEVSTJZSA-O 1 2 472.388 4.097 40 0 JIABLO OCCCNc1nc(Nc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328998543 570181103 /nfs/dbraw/zinc/18/11/03/570181103.db2.gz JSLQIRHTBFPXLI-UHFFFAOYSA-N 1 2 483.288 4.186 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375574 194110213 /nfs/dbraw/zinc/11/02/13/194110213.db2.gz GXSBYQZJDOCGJE-UNMCSNQZSA-N 1 2 466.630 4.409 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375574 194110216 /nfs/dbraw/zinc/11/02/16/194110216.db2.gz GXSBYQZJDOCGJE-UNMCSNQZSA-N 1 2 466.630 4.409 40 0 JIABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C ZINC000001378359 194112367 /nfs/dbraw/zinc/11/23/67/194112367.db2.gz GYHGJDMNJWLNLM-UHFFFAOYSA-N 1 2 468.985 4.165 40 0 JIABLO O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCCCC3)[nH+]2)C1 ZINC000001424597 194118765 /nfs/dbraw/zinc/11/87/65/194118765.db2.gz ZPYBVPBEQFEVHK-ZWKOTPCHSA-N 1 2 478.000 4.044 40 0 JIABLO Clc1ccc(-c2nsc3c2ncnc3N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000004489289 194391185 /nfs/dbraw/zinc/39/11/85/194391185.db2.gz KHKFPMGTGPRSSQ-UHFFFAOYSA-N 1 2 465.966 4.458 40 0 JIABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+]3CCCCCC3)cc2c1 ZINC000006196943 521286888 /nfs/dbraw/zinc/28/68/88/521286888.db2.gz SYBPYXNXEYOKLP-HSZRJFAPSA-N 1 2 450.587 4.384 40 0 JIABLO COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000016194468 521777599 /nfs/dbraw/zinc/77/75/99/521777599.db2.gz KFOSBLISXPHNFQ-UHFFFAOYSA-N 1 2 484.188 4.305 40 0 JIABLO Cc1ccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000020489219 524892830 /nfs/dbraw/zinc/89/28/30/524892830.db2.gz CQJZTMFFDFLDHY-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000022510695 526649735 /nfs/dbraw/zinc/64/97/35/526649735.db2.gz KEKPLMZNOABPRF-UHFFFAOYSA-N 1 2 466.950 4.257 40 0 JIABLO O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1cc[nH+]c1 ZINC000020458409 526701744 /nfs/dbraw/zinc/70/17/44/526701744.db2.gz FQLXKFAWBVQULJ-UHFFFAOYSA-N 1 2 480.977 4.037 40 0 JIABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3CC)cc2c1 ZINC000000894868 553830925 /nfs/dbraw/zinc/83/09/25/553830925.db2.gz VFRWYHXCRWPWFM-UHFFFAOYSA-N 1 2 478.662 4.184 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3CC)cc2c1 ZINC000000894995 553831158 /nfs/dbraw/zinc/83/11/58/553831158.db2.gz JCSKMRPAVNXEFA-UHFFFAOYSA-N 1 2 494.661 4.020 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000001374155 553962672 /nfs/dbraw/zinc/96/26/72/553962672.db2.gz GQCGWNFVIOHZSH-FYYLOGMGSA-N 1 2 450.587 4.070 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000001374155 553962673 /nfs/dbraw/zinc/96/26/73/553962673.db2.gz GQCGWNFVIOHZSH-FYYLOGMGSA-N 1 2 450.587 4.070 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500248 555438109 /nfs/dbraw/zinc/43/81/09/555438109.db2.gz RZFFPHJVQSFXQC-GMAHTHKFSA-N 1 2 466.630 4.265 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000013500248 555438111 /nfs/dbraw/zinc/43/81/11/555438111.db2.gz RZFFPHJVQSFXQC-GMAHTHKFSA-N 1 2 466.630 4.265 40 0 JIABLO Cc1cccc2cc(C[N@@H+](Cc3ccccc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500321 555438918 /nfs/dbraw/zinc/43/89/18/555438918.db2.gz DYZYWMBGQWJPTH-AZGAKELHSA-N 1 2 486.620 4.402 40 0 JIABLO Cc1cccc2cc(C[N@H+](Cc3ccccc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 ZINC000013500321 555438920 /nfs/dbraw/zinc/43/89/20/555438920.db2.gz DYZYWMBGQWJPTH-AZGAKELHSA-N 1 2 486.620 4.402 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](Cc3ccccc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500307 555438989 /nfs/dbraw/zinc/43/89/89/555438989.db2.gz VONMSZNKGWFJED-AZGAKELHSA-N 1 2 486.620 4.402 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](Cc3ccccc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500307 555438993 /nfs/dbraw/zinc/43/89/93/555438993.db2.gz VONMSZNKGWFJED-AZGAKELHSA-N 1 2 486.620 4.402 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500394 555439629 /nfs/dbraw/zinc/43/96/29/555439629.db2.gz CHIRTEZAYLFDMO-AZGAKELHSA-N 1 2 486.620 4.250 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000013500394 555439631 /nfs/dbraw/zinc/43/96/31/555439631.db2.gz CHIRTEZAYLFDMO-AZGAKELHSA-N 1 2 486.620 4.250 40 0 JIABLO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000019933034 555550240 /nfs/dbraw/zinc/55/02/40/555550240.db2.gz CXUNBRUYIFXAJV-UHFFFAOYSA-N 1 2 485.993 4.225 40 0 JIABLO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010055163 555607735 /nfs/dbraw/zinc/60/77/35/555607735.db2.gz PJZPNKQNEHGFAN-UHFFFAOYSA-N 1 2 455.605 4.075 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)Nc3cc(C)ccc3C)cc2c1 ZINC000020081366 555630249 /nfs/dbraw/zinc/63/02/49/555630249.db2.gz WOWYCWQHPZWQEX-UHFFFAOYSA-N 1 2 494.661 4.075 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000020121383 555655421 /nfs/dbraw/zinc/65/54/21/555655421.db2.gz DHTBRNLDFQKJAQ-OAQYLSRUSA-N 1 2 454.619 4.002 40 0 JIABLO CCC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000020121383 555655422 /nfs/dbraw/zinc/65/54/22/555655422.db2.gz DHTBRNLDFQKJAQ-OAQYLSRUSA-N 1 2 454.619 4.002 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022928768 555980217 /nfs/dbraw/zinc/98/02/17/555980217.db2.gz YWNVNCVBZRNYBY-QHCPKHFHSA-N 1 2 483.016 4.108 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)c(C)c2[nH]c1=O)[N@@H+]1CCc2ccccc2C1 ZINC000019499606 556349232 /nfs/dbraw/zinc/34/92/32/556349232.db2.gz VDVIQCAOTPMOHM-XMMPIXPASA-N 1 2 456.594 4.424 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)c(C)c2[nH]c1=O)[N@H+]1CCc2ccccc2C1 ZINC000019499606 556349235 /nfs/dbraw/zinc/34/92/35/556349235.db2.gz VDVIQCAOTPMOHM-XMMPIXPASA-N 1 2 456.594 4.424 40 0 JIABLO CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2C[N@@H+](Cc3ccncc3Cl)C[C@H]21 ZINC000514290160 560030219 /nfs/dbraw/zinc/03/02/19/560030219.db2.gz SZMHNJCEDJFKGC-GGAORHGYSA-N 1 2 455.892 4.398 40 0 biogenic,in-vitro JIABLO CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2C[N@H+](Cc3ccncc3Cl)C[C@H]21 ZINC000514290160 560030220 /nfs/dbraw/zinc/03/02/20/560030220.db2.gz SZMHNJCEDJFKGC-GGAORHGYSA-N 1 2 455.892 4.398 40 0 biogenic,in-vitro JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000033936972 569638159 /nfs/dbraw/zinc/63/81/59/569638159.db2.gz UYXHQAWVMYPGGQ-NFBKMPQASA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000033936972 569638160 /nfs/dbraw/zinc/63/81/60/569638160.db2.gz UYXHQAWVMYPGGQ-NFBKMPQASA-N 1 2 478.622 4.217 40 0 JIABLO Cc1ccccc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000216363842 569878459 /nfs/dbraw/zinc/87/84/59/569878459.db2.gz SGSDCLVXAXPQPW-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223157814 569901442 /nfs/dbraw/zinc/90/14/42/569901442.db2.gz SRCXCPNWYKUIDG-RPBOFIJWSA-N 1 2 478.618 4.045 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1CCC[NH+]1CCOCC1 ZINC000223205820 569903439 /nfs/dbraw/zinc/90/34/39/569903439.db2.gz CYUFAUBXDPDCMY-ZEQRLZLVSA-N 1 2 453.656 4.083 40 0 JIABLO CSc1nc2sc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2c(N2CCCC2)n1 ZINC000408636246 569986422 /nfs/dbraw/zinc/98/64/22/569986422.db2.gz MPAIADKGBYYCDX-JXMROGBWSA-N 1 2 479.675 4.485 40 0 JIABLO CCCSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CC[NH+](C)CC3)cc2s1 ZINC000408748549 570033309 /nfs/dbraw/zinc/03/33/09/570033309.db2.gz DXINYULQJBCRQO-UHFFFAOYSA-N 1 2 454.621 4.438 40 0 JIABLO CC(C)Sc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CC[NH+](C)CC3)cc2s1 ZINC000408749935 570033765 /nfs/dbraw/zinc/03/37/65/570033765.db2.gz VDHMOXCIVWBFNR-UHFFFAOYSA-N 1 2 454.621 4.437 40 0 JIABLO COc1ccc2cc(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000231442757 570046688 /nfs/dbraw/zinc/04/66/88/570046688.db2.gz ZBFSQKYNNKNOPS-ISKFKSNPSA-N 1 2 480.613 4.017 40 0 JIABLO COc1ccc2cc(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000231442757 570046689 /nfs/dbraw/zinc/04/66/89/570046689.db2.gz ZBFSQKYNNKNOPS-ISKFKSNPSA-N 1 2 480.613 4.017 40 0 JIABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500325 570101485 /nfs/dbraw/zinc/10/14/85/570101485.db2.gz CMSCSGARONMOKD-GIFXNVAJSA-N 1 2 494.640 4.245 40 0 JIABLO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500325 570101486 /nfs/dbraw/zinc/10/14/86/570101486.db2.gz CMSCSGARONMOKD-GIFXNVAJSA-N 1 2 494.640 4.245 40 0 JIABLO Cc1cc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000253500514 570102126 /nfs/dbraw/zinc/10/21/26/570102126.db2.gz SNAPQADSODYHIU-JBRSBNLGSA-N 1 2 494.640 4.101 40 0 JIABLO Cc1cc2cc(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C ZINC000253500514 570102128 /nfs/dbraw/zinc/10/21/28/570102128.db2.gz SNAPQADSODYHIU-JBRSBNLGSA-N 1 2 494.640 4.101 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500632 570102346 /nfs/dbraw/zinc/10/23/46/570102346.db2.gz ZLPYMQPVJBAOFT-NHCUHLMSSA-N 1 2 452.603 4.431 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500632 570102347 /nfs/dbraw/zinc/10/23/47/570102347.db2.gz ZLPYMQPVJBAOFT-NHCUHLMSSA-N 1 2 452.603 4.431 40 0 JIABLO CC(C)[C@@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253616924 570105033 /nfs/dbraw/zinc/10/50/33/570105033.db2.gz VWOLFWAZZHIGSN-YKSBVNFPSA-N 1 2 494.596 4.149 40 0 JIABLO CC(C)[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253616924 570105034 /nfs/dbraw/zinc/10/50/34/570105034.db2.gz VWOLFWAZZHIGSN-YKSBVNFPSA-N 1 2 494.596 4.149 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@@H](Cc2cccc3ccncc32)CC1 ZINC000257201283 570108229 /nfs/dbraw/zinc/10/82/29/570108229.db2.gz AHAAULVUHHGCFR-HSZRJFAPSA-N 1 2 473.617 4.431 40 0 JIABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC2(C[C@@H](Oc3ccc(Cl)cc3)CO2)CC1 ZINC000257222100 570114733 /nfs/dbraw/zinc/11/47/33/570114733.db2.gz DRXMDYWUHWAKLP-JOCHJYFZSA-N 1 2 451.954 4.428 40 0 JIABLO CC(C)C[C@]1(O)CC[N@H+](CC(=O)Nc2nc3ccc(F)cc3s2)C[C@@H]1Oc1ccccc1 ZINC000257246307 570122042 /nfs/dbraw/zinc/12/20/42/570122042.db2.gz ITODRQVQQUBCDI-XUZZJYLKSA-N 1 2 457.571 4.304 40 0 JIABLO CC(C)C[C@]1(O)CC[N@@H+](CC(=O)Nc2nc3ccc(F)cc3s2)C[C@@H]1Oc1ccccc1 ZINC000257246307 570122043 /nfs/dbraw/zinc/12/20/43/570122043.db2.gz ITODRQVQQUBCDI-XUZZJYLKSA-N 1 2 457.571 4.304 40 0 JIABLO CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CC[N@@H+]2Cc2cccc(-c3ccccc3OC)c2)c1 ZINC000257252391 570123859 /nfs/dbraw/zinc/12/38/59/570123859.db2.gz JUQQQDDIKFNRRJ-SANMLTNESA-N 1 2 457.574 4.127 40 0 JIABLO CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CC[N@H+]2Cc2cccc(-c3ccccc3OC)c2)c1 ZINC000257252391 570123860 /nfs/dbraw/zinc/12/38/60/570123860.db2.gz JUQQQDDIKFNRRJ-SANMLTNESA-N 1 2 457.574 4.127 40 0 JIABLO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCn3cc[nH+]c3)CCOCC2)c1 ZINC000257265339 570128101 /nfs/dbraw/zinc/12/81/01/570128101.db2.gz LYHFOMYXYNNZCW-UHFFFAOYSA-N 1 2 451.542 4.244 40 0 JIABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2ccc3c(c2)nc(C)n3C)C[C@@H]1Oc1ccccc1 ZINC000257305579 570140040 /nfs/dbraw/zinc/14/00/40/570140040.db2.gz SQPRDMKDPJKIPD-BDYUSTAISA-N 1 2 464.610 4.285 40 0 JIABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc3c(c2)nc(C)n3C)C[C@@H]1Oc1ccccc1 ZINC000257305579 570140042 /nfs/dbraw/zinc/14/00/42/570140042.db2.gz SQPRDMKDPJKIPD-BDYUSTAISA-N 1 2 464.610 4.285 40 0 JIABLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1c(OC)ccc2ccccc21 ZINC000261361858 570167328 /nfs/dbraw/zinc/16/73/28/570167328.db2.gz BIERLILAWKDVHP-DEOSSOPVSA-O 1 2 459.551 4.324 40 0 JIABLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000261362954 570167731 /nfs/dbraw/zinc/16/77/31/570167731.db2.gz FNEUPWPLXIGBSL-RUZDIDTESA-O 1 2 471.562 4.351 40 0 JIABLO COc1ccc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccc(C)cc4)n[n+]32)cc1O ZINC000261366069 570169368 /nfs/dbraw/zinc/16/93/68/570169368.db2.gz XFIXXZDMEKIMEB-HSZRJFAPSA-O 1 2 459.551 4.424 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000001336530 194095505 /nfs/dbraw/zinc/09/55/05/194095505.db2.gz RZFFPHJVQSFXQC-FYYLOGMGSA-N 1 2 466.630 4.265 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 ZINC000001336530 194095507 /nfs/dbraw/zinc/09/55/07/194095507.db2.gz RZFFPHJVQSFXQC-FYYLOGMGSA-N 1 2 466.630 4.265 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3CCc3ccccc3)cc2c1 ZINC000001373313 194107200 /nfs/dbraw/zinc/10/72/00/194107200.db2.gz CTIPZXUUPMPPJL-UHFFFAOYSA-N 1 2 494.599 4.011 40 0 JIABLO COc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3CCc3ccccc3)cc2c1 ZINC000001373313 194107203 /nfs/dbraw/zinc/10/72/03/194107203.db2.gz CTIPZXUUPMPPJL-UHFFFAOYSA-N 1 2 494.599 4.011 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374355 194108599 /nfs/dbraw/zinc/10/85/99/194108599.db2.gz WZLOKHSVMSGUFK-XMMPIXPASA-N 1 2 490.608 4.440 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374355 194108602 /nfs/dbraw/zinc/10/86/02/194108602.db2.gz WZLOKHSVMSGUFK-XMMPIXPASA-N 1 2 490.608 4.440 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375416 194109741 /nfs/dbraw/zinc/10/97/41/194109741.db2.gz PHDDVFPZHUJMIQ-FCHUYYIVSA-N 1 2 466.630 4.409 40 0 JIABLO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000001375416 194109744 /nfs/dbraw/zinc/10/97/44/194109744.db2.gz PHDDVFPZHUJMIQ-FCHUYYIVSA-N 1 2 466.630 4.409 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@@H](C)C3)cc12 ZINC000012711958 195095506 /nfs/dbraw/zinc/09/55/06/195095506.db2.gz GNAFNXBJOILDMW-VOIUYBSRSA-N 1 2 460.557 4.140 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@@H](C)C3)cc12 ZINC000012711958 195095509 /nfs/dbraw/zinc/09/55/09/195095509.db2.gz GNAFNXBJOILDMW-VOIUYBSRSA-N 1 2 460.557 4.140 40 0 JIABLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000057641844 195355831 /nfs/dbraw/zinc/35/58/31/195355831.db2.gz KSTFUFMYHXFZEB-VWLOTQADSA-N 1 2 474.609 4.240 40 0 JIABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000057641844 195355834 /nfs/dbraw/zinc/35/58/34/195355834.db2.gz KSTFUFMYHXFZEB-VWLOTQADSA-N 1 2 474.609 4.240 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[NH2+]c3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)cc12 ZINC000057712548 195357915 /nfs/dbraw/zinc/35/79/15/195357915.db2.gz TYCQMRGOQHWFRE-UHFFFAOYSA-N 1 2 456.546 4.312 40 0 JIABLO O=c1[nH]c2cc3c(cc2cc1C[NH2+]c1ccc(N2CCN(c4ccccc4)CC2)cc1)OCO3 ZINC000057712568 195357978 /nfs/dbraw/zinc/35/79/78/195357978.db2.gz GNQFJGZMNSEBJW-UHFFFAOYSA-N 1 2 454.530 4.196 40 0 JIABLO COc1ccc2cc(CNc3ccc([NH+]4CCCCC4)cc3C(=O)N3CCCC3)c(=O)[nH]c2c1 ZINC000057721794 195358675 /nfs/dbraw/zinc/35/86/75/195358675.db2.gz ZMWLLCPJYOZREF-UHFFFAOYSA-N 1 2 460.578 4.375 40 0 JIABLO Cc1ccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccccc2)cc1C ZINC000022428154 524891313 /nfs/dbraw/zinc/89/13/13/524891313.db2.gz UHALDAJJNWJMBV-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO Cc1ccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000022427968 524892065 /nfs/dbraw/zinc/89/20/65/524892065.db2.gz GVOSUCYARDFASB-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO Cc1ccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000022427965 524893233 /nfs/dbraw/zinc/89/32/33/524893233.db2.gz JWUUYNJETMEPOE-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO CCc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000000894951 553830896 /nfs/dbraw/zinc/83/08/96/553830896.db2.gz JBQVODHGSNCIIV-UHFFFAOYSA-N 1 2 478.662 4.239 40 0 JIABLO Cc1ccc(-n2c(SCC[NH+]3CCOCC3)nnc2-c2ccccc2Br)cc1 ZINC000000917728 553849044 /nfs/dbraw/zinc/84/90/44/553849044.db2.gz VPWUHNSKZVFHJM-UHFFFAOYSA-N 1 2 459.413 4.430 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](c1ccc2ncccc2c1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000001346103 553954930 /nfs/dbraw/zinc/95/49/30/553954930.db2.gz FVELJRWQKZGUKN-SANMLTNESA-N 1 2 485.636 4.282 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013494421 555404623 /nfs/dbraw/zinc/40/46/23/555404623.db2.gz JEUGOPMBLDPOJB-NRFANRHFSA-N 1 2 474.565 4.152 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013494421 555404626 /nfs/dbraw/zinc/40/46/26/555404626.db2.gz JEUGOPMBLDPOJB-NRFANRHFSA-N 1 2 474.565 4.152 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494477 555404940 /nfs/dbraw/zinc/40/49/40/555404940.db2.gz OQJHVQBSYUQFSR-QFIPXVFZSA-N 1 2 488.592 4.460 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494477 555404942 /nfs/dbraw/zinc/40/49/42/555404942.db2.gz OQJHVQBSYUQFSR-QFIPXVFZSA-N 1 2 488.592 4.460 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494801 555406472 /nfs/dbraw/zinc/40/64/72/555406472.db2.gz IWJLDTQCCHBPES-AHWVRZQESA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494801 555406474 /nfs/dbraw/zinc/40/64/74/555406474.db2.gz IWJLDTQCCHBPES-AHWVRZQESA-N 1 2 486.620 4.464 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499103 555428036 /nfs/dbraw/zinc/42/80/36/555428036.db2.gz AJFHSPCWLIIPQN-VWLOTQADSA-N 1 2 492.599 4.316 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499103 555428038 /nfs/dbraw/zinc/42/80/38/555428038.db2.gz AJFHSPCWLIIPQN-VWLOTQADSA-N 1 2 492.599 4.316 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013500567 555441413 /nfs/dbraw/zinc/44/14/13/555441413.db2.gz CXUYVVNFCMRENC-DEOSSOPVSA-N 1 2 466.630 4.218 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 ZINC000013500567 555441415 /nfs/dbraw/zinc/44/14/15/555441415.db2.gz CXUYVVNFCMRENC-DEOSSOPVSA-N 1 2 466.630 4.218 40 0 JIABLO CCC[C@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500880 555444784 /nfs/dbraw/zinc/44/47/84/555444784.db2.gz QMLNAKPFLJAXLR-AZGAKELHSA-N 1 2 486.620 4.394 40 0 JIABLO CCC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013500880 555444789 /nfs/dbraw/zinc/44/47/89/555444789.db2.gz QMLNAKPFLJAXLR-AZGAKELHSA-N 1 2 486.620 4.394 40 0 JIABLO O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1nnc(-c2ccccc2)s1 ZINC000013561712 555494882 /nfs/dbraw/zinc/49/48/82/555494882.db2.gz LJYQWHDPAMYGBI-UHFFFAOYSA-N 1 2 487.511 4.244 40 0 JIABLO Cc1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1NS(=O)(=O)c1ccccc1 ZINC000013678469 555569615 /nfs/dbraw/zinc/56/96/15/555569615.db2.gz XVPVEUOFYYNBNZ-DHZHZOJOSA-N 1 2 475.614 4.267 40 0 JIABLO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(C)s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000014162752 555716739 /nfs/dbraw/zinc/71/67/39/555716739.db2.gz MLVZCCGSYJSHRM-UHFFFAOYSA-N 1 2 488.660 4.374 40 0 JIABLO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(C)s1)C[N@H+](Cc1ccccc1)CC2 ZINC000014162752 555716743 /nfs/dbraw/zinc/71/67/43/555716743.db2.gz MLVZCCGSYJSHRM-UHFFFAOYSA-N 1 2 488.660 4.374 40 0 JIABLO O=C(Nc1nc(=O)c2c3c(sc2[nH]1)C[N@@H+](Cc1ccccc1)CC3)c1ccc(Cl)cc1 ZINC000022531127 555931898 /nfs/dbraw/zinc/93/18/98/555931898.db2.gz QZBVBKNGSNIWNV-UHFFFAOYSA-N 1 2 450.951 4.449 40 0 JIABLO O=C(Nc1nc(=O)c2c3c(sc2[nH]1)C[N@H+](Cc1ccccc1)CC3)c1ccc(Cl)cc1 ZINC000022531127 555931900 /nfs/dbraw/zinc/93/19/00/555931900.db2.gz QZBVBKNGSNIWNV-UHFFFAOYSA-N 1 2 450.951 4.449 40 0 JIABLO COc1ccccc1C[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(C)cc2)CC1 ZINC000022929264 555981313 /nfs/dbraw/zinc/98/13/13/555981313.db2.gz QHZFEZXAVPXOHE-HHHXNRCGSA-N 1 2 486.595 4.085 40 0 JIABLO O=C(Nc1ccc(Cl)cc1)OCCN1CC[NH+](CCOC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000023264810 556037370 /nfs/dbraw/zinc/03/73/70/556037370.db2.gz VRHDCZCVNXKITH-UHFFFAOYSA-N 1 2 481.380 4.408 40 0 JIABLO Cc1cccc(CC[N@H+](Cc2nnnn2Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 ZINC000019234884 556336723 /nfs/dbraw/zinc/33/67/23/556336723.db2.gz RCRHBTSQJLXOPB-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO Cc1cccc(CC[N@@H+](Cc2nnnn2Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 ZINC000019234884 556336726 /nfs/dbraw/zinc/33/67/26/556336726.db2.gz RCRHBTSQJLXOPB-UHFFFAOYSA-N 1 2 468.561 4.018 40 0 JIABLO Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCc4ccccc4C3)c(=O)[nH]c12 ZINC000019236441 556337008 /nfs/dbraw/zinc/33/70/08/556337008.db2.gz QYBAVQJFXTZEEV-VWLOTQADSA-N 1 2 454.578 4.476 40 0 JIABLO Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCc4ccccc4C3)c(=O)[nH]c12 ZINC000019236441 556337010 /nfs/dbraw/zinc/33/70/10/556337010.db2.gz QYBAVQJFXTZEEV-VWLOTQADSA-N 1 2 454.578 4.476 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccc(OC)cc1)c1cc2cccc(C)c2[nH]c1=O ZINC000019526639 556351464 /nfs/dbraw/zinc/35/14/64/556351464.db2.gz BCBNREZWXZSQAP-HHHXNRCGSA-N 1 2 494.599 4.491 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccc(OC)cc1)c1cc2cccc(C)c2[nH]c1=O ZINC000019526639 556351469 /nfs/dbraw/zinc/35/14/69/556351469.db2.gz BCBNREZWXZSQAP-HHHXNRCGSA-N 1 2 494.599 4.491 40 0 JIABLO CC1(C)[C@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)C[C@@H]1NC(=O)Cc1ccccc1 ZINC000067890165 560050129 /nfs/dbraw/zinc/05/01/29/560050129.db2.gz UMLFVMKZKGIUGU-KCWPFWIISA-N 1 2 472.633 4.313 40 0 biogenic,in-vitro JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937102 569638451 /nfs/dbraw/zinc/63/84/51/569638451.db2.gz QCKMFKGKSMXCTF-DNQXCXABSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937102 569638452 /nfs/dbraw/zinc/63/84/52/569638452.db2.gz QCKMFKGKSMXCTF-DNQXCXABSA-N 1 2 490.583 4.295 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937162 569638582 /nfs/dbraw/zinc/63/85/82/569638582.db2.gz PWKVOKHXKAYGPD-IFMALSPDSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937162 569638583 /nfs/dbraw/zinc/63/85/83/569638583.db2.gz PWKVOKHXKAYGPD-IFMALSPDSA-N 1 2 478.622 4.217 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000033937327 569638842 /nfs/dbraw/zinc/63/88/42/569638842.db2.gz CHIRTEZAYLFDMO-AOYPEHQESA-N 1 2 486.620 4.250 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 ZINC000033937327 569638844 /nfs/dbraw/zinc/63/88/44/569638844.db2.gz CHIRTEZAYLFDMO-AOYPEHQESA-N 1 2 486.620 4.250 40 0 JIABLO Cc1cccc2cc(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 ZINC000033937323 569638960 /nfs/dbraw/zinc/63/89/60/569638960.db2.gz YITIWUPQXKKOQV-AOYPEHQESA-N 1 2 486.620 4.250 40 0 JIABLO Cc1cccc2cc(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 ZINC000033937323 569638962 /nfs/dbraw/zinc/63/89/62/569638962.db2.gz YITIWUPQXKKOQV-AOYPEHQESA-N 1 2 486.620 4.250 40 0 JIABLO Cc1[nH+]c2ccccc2n1CC(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1cc(C)cc(C)c1 ZINC000035312437 569680192 /nfs/dbraw/zinc/68/01/92/569680192.db2.gz JQKVYANQSKMQPB-UHFFFAOYSA-N 1 2 484.556 4.040 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000101343815 569793686 /nfs/dbraw/zinc/79/36/86/569793686.db2.gz KTAILKMMKASGQV-XNGFIGEISA-N 1 2 476.747 4.078 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000101343815 569793688 /nfs/dbraw/zinc/79/36/88/569793688.db2.gz KTAILKMMKASGQV-XNGFIGEISA-N 1 2 476.747 4.078 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000101343813 569793726 /nfs/dbraw/zinc/79/37/26/569793726.db2.gz KTAILKMMKASGQV-YDGKCNFYSA-N 1 2 476.747 4.078 40 0 JIABLO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000101343813 569793727 /nfs/dbraw/zinc/79/37/27/569793727.db2.gz KTAILKMMKASGQV-YDGKCNFYSA-N 1 2 476.747 4.078 40 0 JIABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000038755190 569807037 /nfs/dbraw/zinc/80/70/37/569807037.db2.gz AHWOMQDZTVCMDA-UHFFFAOYSA-N 1 2 466.950 4.257 40 0 JIABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CC[NH+]1CCOCC1 ZINC000223156973 569901428 /nfs/dbraw/zinc/90/14/28/569901428.db2.gz XLFBIDHHGJPXHU-XZOQPEGZSA-N 1 2 469.010 4.300 40 0 JIABLO Cc1c(C)n(-c2ccccc2)c(C)c1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223206955 569903456 /nfs/dbraw/zinc/90/34/56/569903456.db2.gz CSRUMWOBLDLPFX-KAYWLYCHSA-N 1 2 489.689 4.492 40 0 JIABLO Cc1ccc(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000408618606 569976851 /nfs/dbraw/zinc/97/68/51/569976851.db2.gz LFJUPTKVBRGQGI-DHZHZOJOSA-N 1 2 489.641 4.048 40 0 JIABLO Cc1cc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000408623827 569979463 /nfs/dbraw/zinc/97/94/63/569979463.db2.gz PXWDKYKLDPPZMJ-UHFFFAOYSA-N 1 2 484.021 4.407 40 0 JIABLO O=C(NCCCn1cc[nH+]c1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408702309 570022442 /nfs/dbraw/zinc/02/24/42/570022442.db2.gz BBWIFXOSPSVDQU-HSZRJFAPSA-N 1 2 454.983 4.131 40 0 JIABLO COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C2=O)cc1 ZINC000408959634 570085310 /nfs/dbraw/zinc/08/53/10/570085310.db2.gz CGUBMSHKPXGVTH-JCMHNJIXSA-N 1 2 476.558 4.227 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000253500473 570102036 /nfs/dbraw/zinc/10/20/36/570102036.db2.gz PZIWFWKKHQCSNG-ZJSXRUAMSA-N 1 2 492.580 4.099 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000253500473 570102037 /nfs/dbraw/zinc/10/20/37/570102037.db2.gz PZIWFWKKHQCSNG-ZJSXRUAMSA-N 1 2 492.580 4.099 40 0 JIABLO CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)c2ccc(-c3ccc(N)[nH+]c3)nc2)n1 ZINC000257207080 570110022 /nfs/dbraw/zinc/11/00/22/570110022.db2.gz BGGDAXRLRRSTKK-QHCPKHFHSA-N 1 2 465.561 4.226 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@H](Cc2cccc3ncccc23)C1 ZINC000257213985 570112164 /nfs/dbraw/zinc/11/21/64/570112164.db2.gz CJYODWUTAXXCMV-JOCHJYFZSA-N 1 2 459.590 4.041 40 0 JIABLO NC(=O)C[C@]1(COc2cccc(Cl)c2)C[N@H+](Cc2cccn2-c2ccccc2Cl)CCO1 ZINC000257234663 570118449 /nfs/dbraw/zinc/11/84/49/570118449.db2.gz GUOJPTQLAKVUHV-XMMPIXPASA-N 1 2 474.388 4.310 40 0 JIABLO NC(=O)C[C@]1(COc2cccc(Cl)c2)C[N@@H+](Cc2cccn2-c2ccccc2Cl)CCO1 ZINC000257234663 570118450 /nfs/dbraw/zinc/11/84/50/570118450.db2.gz GUOJPTQLAKVUHV-XMMPIXPASA-N 1 2 474.388 4.310 40 0 JIABLO COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCCCn3cc[nH+]c3)CCCO2)cc1 ZINC000257235018 570118558 /nfs/dbraw/zinc/11/85/58/570118558.db2.gz GWAUHWXLDIJBPE-AREMUKBSSA-N 1 2 451.542 4.386 40 0 JIABLO COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCCn3cc[nH+]c3)CCCO2)cc1 ZINC000257235019 570118602 /nfs/dbraw/zinc/11/86/02/570118602.db2.gz GWAUHWXLDIJBPE-SANMLTNESA-N 1 2 451.542 4.386 40 0 JIABLO CC(C)C[C@]1(O)CC[N@H+](CC(=O)Nc2ccccc2OC(F)F)C[C@@H]1Oc1ccc(F)cc1 ZINC000257256567 570125041 /nfs/dbraw/zinc/12/50/41/570125041.db2.gz KMAMZZWGWUSICJ-XUZZJYLKSA-N 1 2 466.500 4.296 40 0 JIABLO CC(C)C[C@]1(O)CC[N@@H+](CC(=O)Nc2ccccc2OC(F)F)C[C@@H]1Oc1ccc(F)cc1 ZINC000257256567 570125043 /nfs/dbraw/zinc/12/50/43/570125043.db2.gz KMAMZZWGWUSICJ-XUZZJYLKSA-N 1 2 466.500 4.296 40 0 JIABLO CN(Cc1ccccc1)C(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000257287078 570134777 /nfs/dbraw/zinc/13/47/77/570134777.db2.gz POKDJNKRCXFKIL-HHHXNRCGSA-N 1 2 495.023 4.273 40 0 JIABLO CC(=O)N1CC[N@H+](Cc2cccc(OC[C@H]3CCCO3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 ZINC000257301201 570138760 /nfs/dbraw/zinc/13/87/60/570138760.db2.gz RXJWSQVQSLAAET-KAYWLYCHSA-N 1 2 452.595 4.437 40 0 JIABLO CC(=O)N1CC[N@@H+](Cc2cccc(OC[C@H]3CCCO3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 ZINC000257301201 570138761 /nfs/dbraw/zinc/13/87/61/570138761.db2.gz RXJWSQVQSLAAET-KAYWLYCHSA-N 1 2 452.595 4.437 40 0 JIABLO COc1ccc(-c2csc(NC(=O)C[N@@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(Cl)c4)C3)n2)cc1 ZINC000257305469 570140087 /nfs/dbraw/zinc/14/00/87/570140087.db2.gz SQECUXRUVLOWSB-URXFXBBRSA-N 1 2 488.009 4.315 40 0 JIABLO COc1ccc(-c2csc(NC(=O)C[N@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(Cl)c4)C3)n2)cc1 ZINC000257305469 570140088 /nfs/dbraw/zinc/14/00/88/570140088.db2.gz SQECUXRUVLOWSB-URXFXBBRSA-N 1 2 488.009 4.315 40 0 JIABLO CCc1[nH+]ccn1-c1ccc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4OC)o3)C2)cn1 ZINC000257309845 570141470 /nfs/dbraw/zinc/14/14/70/570141470.db2.gz UCPWAPDPKUQOCQ-NRFANRHFSA-N 1 2 471.561 4.437 40 0 JIABLO Cc1nc(-c2cccc(NC(=O)C[N@@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)c2)cs1 ZINC000257310793 570141538 /nfs/dbraw/zinc/14/15/38/570141538.db2.gz UGPNSNXSNYMJEH-UPVQGACJSA-N 1 2 455.555 4.100 40 0 JIABLO Cc1nc(-c2cccc(NC(=O)C[N@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)c2)cs1 ZINC000257310793 570141540 /nfs/dbraw/zinc/14/15/40/570141540.db2.gz UGPNSNXSNYMJEH-UPVQGACJSA-N 1 2 455.555 4.100 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@H](Cc2ccc3cnccc3c2)CC1 ZINC000257329198 570147198 /nfs/dbraw/zinc/14/71/98/570147198.db2.gz XIWVETQAHLIKOJ-QHCPKHFHSA-N 1 2 473.617 4.431 40 0 JIABLO COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4ccccc4Cn4cc[nH+]c4)C3)n2)cc1 ZINC000257330059 570147529 /nfs/dbraw/zinc/14/75/29/570147529.db2.gz XMPPPRLAHLPCOK-OAQYLSRUSA-N 1 2 469.545 4.460 40 0 JIABLO CC(C)C[C@]1(O)CC[N@H+](CC(=O)Nc2ccc(OC(F)F)cc2)C[C@@H]1Oc1ccc(F)cc1 ZINC000257333455 570148608 /nfs/dbraw/zinc/14/86/08/570148608.db2.gz YBQDALCPAHZMQT-XUZZJYLKSA-N 1 2 466.500 4.296 40 0 JIABLO CC(C)C[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc(OC(F)F)cc2)C[C@@H]1Oc1ccc(F)cc1 ZINC000257333455 570148609 /nfs/dbraw/zinc/14/86/09/570148609.db2.gz YBQDALCPAHZMQT-XUZZJYLKSA-N 1 2 466.500 4.296 40 0 JIABLO Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccccc2C[NH+]2CCOCC2)C1 ZINC000257341088 570150714 /nfs/dbraw/zinc/15/07/14/570150714.db2.gz ZIULHDGDMWTAJG-HSZRJFAPSA-N 1 2 472.589 4.429 40 0 JIABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc2c(c1)OCO2 ZINC000261361597 570167275 /nfs/dbraw/zinc/16/72/75/570167275.db2.gz ADMUVEMNVCMUKM-XMMPIXPASA-O 1 2 479.582 4.451 40 0 JIABLO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1C ZINC000408548433 570194254 /nfs/dbraw/zinc/19/42/54/570194254.db2.gz RNEVAYJCMOOYGH-UHFFFAOYSA-N 1 2 463.603 4.062 40 0 JIABLO O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000408563824 570202374 /nfs/dbraw/zinc/20/23/74/570202374.db2.gz RHBGCWRGBLHKAF-UHFFFAOYSA-N 1 2 490.585 4.077 40 0 JIABLO Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1C ZINC000001371159 194105250 /nfs/dbraw/zinc/10/52/50/194105250.db2.gz CPDSGCQUEXCNOC-UHFFFAOYSA-N 1 2 468.985 4.165 40 0 JIABLO Cc1ccc2cc(C[N@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c2c1C ZINC000001373287 194107138 /nfs/dbraw/zinc/10/71/38/194107138.db2.gz QTMGZXHNEQTGIZ-UHFFFAOYSA-N 1 2 456.594 4.319 40 0 JIABLO Cc1ccc2cc(C[N@@H+](Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c2c1C ZINC000001373287 194107140 /nfs/dbraw/zinc/10/71/40/194107140.db2.gz QTMGZXHNEQTGIZ-UHFFFAOYSA-N 1 2 456.594 4.319 40 0 JIABLO COc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2Cl)cc1OC ZINC000001357373 194101370 /nfs/dbraw/zinc/10/13/70/194101370.db2.gz BJGCTQAJSQYPEA-UHFFFAOYSA-N 1 2 455.927 4.217 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccc(F)cc1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594655 195352069 /nfs/dbraw/zinc/35/20/69/195352069.db2.gz WBRCJMDDLGYERM-AREMUKBSSA-N 1 2 498.562 4.322 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccc(F)cc1)c1cc2ccc(OC)cc2[nH]c1=O ZINC000057594655 195352071 /nfs/dbraw/zinc/35/20/71/195352071.db2.gz WBRCJMDDLGYERM-AREMUKBSSA-N 1 2 498.562 4.322 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000057640579 195354280 /nfs/dbraw/zinc/35/42/80/195354280.db2.gz ILKVRSZPEAXSEL-GMAHTHKFSA-N 1 2 466.630 4.354 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 ZINC000057640579 195354281 /nfs/dbraw/zinc/35/42/81/195354281.db2.gz ILKVRSZPEAXSEL-GMAHTHKFSA-N 1 2 466.630 4.354 40 0 JIABLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4cccnc4)n3)cn2)cc1 ZINC000049155247 523747384 /nfs/dbraw/zinc/74/73/84/523747384.db2.gz JNUSGXMYWWSGMU-NRFANRHFSA-N 1 2 456.506 4.125 40 0 biogenic,in-vitro JIABLO COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4cccnc4)n3)cn2)cc1 ZINC000049155247 523747394 /nfs/dbraw/zinc/74/73/94/523747394.db2.gz JNUSGXMYWWSGMU-NRFANRHFSA-N 1 2 456.506 4.125 40 0 biogenic,in-vitro JIABLO Cc1ccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022430268 524894471 /nfs/dbraw/zinc/89/44/71/524894471.db2.gz GTOUCDRGFPJWQU-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2ccccc2C)cc1 ZINC000020490042 525504995 /nfs/dbraw/zinc/50/49/95/525504995.db2.gz IAEBTBKATDZUOD-UHFFFAOYSA-N 1 2 474.586 4.001 40 0 JIABLO Cc1cccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12 ZINC000000926399 553862744 /nfs/dbraw/zinc/86/27/44/553862744.db2.gz CFKBERCGPWSQSX-UHFFFAOYSA-N 1 2 464.573 4.116 40 0 JIABLO Cc1cccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12 ZINC000000926399 553862745 /nfs/dbraw/zinc/86/27/45/553862745.db2.gz CFKBERCGPWSQSX-UHFFFAOYSA-N 1 2 464.573 4.116 40 0 JIABLO Cc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1C ZINC000000926521 553862747 /nfs/dbraw/zinc/86/27/47/553862747.db2.gz PRZDTEGVDFVOJH-UHFFFAOYSA-N 1 2 456.594 4.491 40 0 JIABLO Cc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1C ZINC000000926521 553862749 /nfs/dbraw/zinc/86/27/49/553862749.db2.gz PRZDTEGVDFVOJH-UHFFFAOYSA-N 1 2 456.594 4.491 40 0 JIABLO Fc1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000001346114 553955359 /nfs/dbraw/zinc/95/53/59/553955359.db2.gz IBFZXZDFDRQQGY-HSZRJFAPSA-N 1 2 483.016 4.483 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006301146 554529879 /nfs/dbraw/zinc/52/98/79/554529879.db2.gz NGLZXQBHLZRKFF-XMMPIXPASA-N 1 2 460.557 4.140 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495500 555408103 /nfs/dbraw/zinc/40/81/03/555408103.db2.gz DHPCKYINRZNQPS-DQEYMECFSA-N 1 2 486.620 4.312 40 0 JIABLO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495500 555408107 /nfs/dbraw/zinc/40/81/07/555408107.db2.gz DHPCKYINRZNQPS-DQEYMECFSA-N 1 2 486.620 4.312 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498616 555423024 /nfs/dbraw/zinc/42/30/24/555423024.db2.gz GANUVMIOQGIQDU-GMAHTHKFSA-N 1 2 482.629 4.047 40 0 JIABLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498616 555423026 /nfs/dbraw/zinc/42/30/26/555423026.db2.gz GANUVMIOQGIQDU-GMAHTHKFSA-N 1 2 482.629 4.047 40 0 JIABLO COc1ccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498732 555424148 /nfs/dbraw/zinc/42/41/48/555424148.db2.gz XDVOWZFLUKRJJY-ZCYQVOJMSA-N 1 2 494.640 4.407 40 0 JIABLO COc1ccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498732 555424149 /nfs/dbraw/zinc/42/41/49/555424149.db2.gz XDVOWZFLUKRJJY-ZCYQVOJMSA-N 1 2 494.640 4.407 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498927 555426485 /nfs/dbraw/zinc/42/64/85/555426485.db2.gz DIGPMYPFNMYLOQ-SANMLTNESA-N 1 2 488.636 4.486 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000013498927 555426487 /nfs/dbraw/zinc/42/64/87/555426487.db2.gz DIGPMYPFNMYLOQ-SANMLTNESA-N 1 2 488.636 4.486 40 0 JIABLO O=C(NCc1ccccc1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 ZINC000015707299 555952934 /nfs/dbraw/zinc/95/29/34/555952934.db2.gz QPTUOCZQVPMGRB-IBGZPJMESA-N 1 2 452.877 4.261 40 0 biogenic,in-vitro JIABLO O=C(NCc1ccccc1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 ZINC000015707299 555952935 /nfs/dbraw/zinc/95/29/35/555952935.db2.gz QPTUOCZQVPMGRB-IBGZPJMESA-N 1 2 452.877 4.261 40 0 biogenic,in-vitro JIABLO O=C(c1ccc(CCc2ccccc2)cc1)[C@@H]([C@@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000019367307 556346209 /nfs/dbraw/zinc/34/62/09/556346209.db2.gz AMJDKHNECSTASD-LOYHVIPDSA-N 1 2 484.640 4.429 40 0 JIABLO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000032445759 556435649 /nfs/dbraw/zinc/43/56/49/556435649.db2.gz JWRLHZBBYJNZFE-UHFFFAOYSA-N 1 2 455.605 4.075 40 0 JIABLO CC1(C)[C@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)C[C@@H]1NC(=O)c1ccccc1 ZINC000067890158 560050119 /nfs/dbraw/zinc/05/01/19/560050119.db2.gz AKCWAWJJYORRAM-GJZUVCINSA-N 1 2 458.606 4.384 40 0 biogenic,in-vitro JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937079 569638331 /nfs/dbraw/zinc/63/83/31/569638331.db2.gz VDYOLKRBAYODPC-NOZRDPDXSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937079 569638333 /nfs/dbraw/zinc/63/83/33/569638333.db2.gz VDYOLKRBAYODPC-NOZRDPDXSA-N 1 2 472.593 4.156 40 0 JIABLO COc1ccc2cc(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000033937239 569638670 /nfs/dbraw/zinc/63/86/70/569638670.db2.gz XDVOWZFLUKRJJY-UKILVPOCSA-N 1 2 494.640 4.407 40 0 JIABLO COc1ccc2cc(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000033937239 569638672 /nfs/dbraw/zinc/63/86/72/569638672.db2.gz XDVOWZFLUKRJJY-UKILVPOCSA-N 1 2 494.640 4.407 40 0 JIABLO Cc1cc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)c2c(n1)onc2-c1ccc2c(c1)OCO2 ZINC000036612948 569778059 /nfs/dbraw/zinc/77/80/59/569778059.db2.gz TVQPXPPCRWPKHM-UHFFFAOYSA-N 1 2 474.492 4.024 40 0 JIABLO CN(c1ccc(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000216291474 569878152 /nfs/dbraw/zinc/87/81/52/569878152.db2.gz JFJZIUDKOXCEMB-UHFFFAOYSA-N 1 2 480.977 4.281 40 0 JIABLO COc1ccc(Nc2cc(NCCNC(=O)Nc3cc(Cl)ccc3OC)[nH+]c(C)n2)cc1 ZINC000224139214 569934265 /nfs/dbraw/zinc/93/42/65/569934265.db2.gz IYJZHTUYSWHJDL-UHFFFAOYSA-N 1 2 456.934 4.433 40 0 JIABLO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000224674539 569953200 /nfs/dbraw/zinc/95/32/00/569953200.db2.gz KNGDBYILEILKJD-UHFFFAOYSA-N 1 2 469.632 4.465 40 0 JIABLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 ZINC000408961040 570085829 /nfs/dbraw/zinc/08/58/29/570085829.db2.gz QFJKGWZMNRKVLQ-STZFKDTASA-N 1 2 464.522 4.357 40 0 JIABLO CCC[C@H](c1nnnn1Cc1ccco1)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500322 570101309 /nfs/dbraw/zinc/10/13/09/570101309.db2.gz BYTNJSRBXFOZCB-FYYLOGMGSA-N 1 2 476.581 4.399 40 0 JIABLO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500322 570101311 /nfs/dbraw/zinc/10/13/11/570101311.db2.gz BYTNJSRBXFOZCB-FYYLOGMGSA-N 1 2 476.581 4.399 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500333 570101600 /nfs/dbraw/zinc/10/16/00/570101600.db2.gz DFMNDHCYDBWBJE-FYYLOGMGSA-N 1 2 450.587 4.483 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500333 570101601 /nfs/dbraw/zinc/10/16/01/570101601.db2.gz DFMNDHCYDBWBJE-FYYLOGMGSA-N 1 2 450.587 4.483 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500394 570101725 /nfs/dbraw/zinc/10/17/25/570101725.db2.gz JMIVVHXXIZMIFS-FYYLOGMGSA-N 1 2 482.629 4.459 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@H]1CCCO1 ZINC000253500394 570101726 /nfs/dbraw/zinc/10/17/26/570101726.db2.gz JMIVVHXXIZMIFS-FYYLOGMGSA-N 1 2 482.629 4.459 40 0 JIABLO Cc1c(F)cccc1NC(=O)C[NH+]1CCC2(CC1)CCC(C)(C)N(S(=O)(=O)c1ccccc1)C2 ZINC000257233975 570118301 /nfs/dbraw/zinc/11/83/01/570118301.db2.gz GROHGPAELUIUJH-UHFFFAOYSA-N 1 2 487.641 4.418 40 0 JIABLO CC(=O)N1CC[N@H+](Cc2cccc(OC[C@@H]3CCCO3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 ZINC000257301203 570138766 /nfs/dbraw/zinc/13/87/66/570138766.db2.gz RXJWSQVQSLAAET-SVBPBHIXSA-N 1 2 452.595 4.437 40 0 JIABLO CC(=O)N1CC[N@@H+](Cc2cccc(OC[C@@H]3CCCO3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 ZINC000257301203 570138767 /nfs/dbraw/zinc/13/87/67/570138767.db2.gz RXJWSQVQSLAAET-SVBPBHIXSA-N 1 2 452.595 4.437 40 0 JIABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1CCCC[C@H]1c1cc(C(=O)NC2CCCC2)[nH]n1 ZINC000257311526 570141936 /nfs/dbraw/zinc/14/19/36/570141936.db2.gz UJXSAQSBDSCIMD-DEOSSOPVSA-N 1 2 462.598 4.274 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)cc1 ZINC000261362445 570167553 /nfs/dbraw/zinc/16/75/53/570167553.db2.gz CZYQFTMOTHLEHV-QHCPKHFHSA-O 1 2 451.572 4.341 40 0 JIABLO OCCCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329019228 570181961 /nfs/dbraw/zinc/18/19/61/570181961.db2.gz NVAGTJOABNUNRP-UHFFFAOYSA-N 1 2 467.289 4.307 40 0 JIABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000015676486 291523870 /nfs/dbraw/zinc/52/38/70/291523870.db2.gz DSESGXUKSLICDK-IBGZPJMESA-N 1 2 477.870 4.344 40 0 biogenic,in-vitro JIABLO O=C(C[NH+]1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1cccc(I)c1 ZINC000001336494 194095538 /nfs/dbraw/zinc/09/55/38/194095538.db2.gz WQUDBGIVHIWVTH-UHFFFAOYSA-N 1 2 482.749 4.478 40 0 JIABLO Cc1cc(C)c2cc([C@@H](c3nnnn3CCc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1 ZINC000001382334 194113415 /nfs/dbraw/zinc/11/34/15/194113415.db2.gz BDQGNLDZPQAEFD-VWLOTQADSA-N 1 2 456.594 4.195 40 0 JIABLO Cc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1C ZINC000012637611 195068469 /nfs/dbraw/zinc/06/84/69/195068469.db2.gz CVPIEDFERHVJLZ-RUZDIDTESA-N 1 2 456.594 4.195 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000057640630 195354059 /nfs/dbraw/zinc/35/40/59/195354059.db2.gz MCJYPHNKYLTDCK-AHWVRZQESA-N 1 2 486.620 4.258 40 0 JIABLO CCc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 ZINC000057640630 195354061 /nfs/dbraw/zinc/35/40/61/195354061.db2.gz MCJYPHNKYLTDCK-AHWVRZQESA-N 1 2 486.620 4.258 40 0 JIABLO CCc1ccc2cc(C[NH2+]c3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)c(=O)[nH]c2c1 ZINC000057712535 195357712 /nfs/dbraw/zinc/35/77/12/195357712.db2.gz DDFSSZCZWPGPOM-UHFFFAOYSA-N 1 2 456.546 4.258 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494473 523129707 /nfs/dbraw/zinc/12/97/07/523129707.db2.gz DPCOMDLICJKOCT-NRFANRHFSA-N 1 2 488.592 4.460 40 0 JIABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013494473 523129714 /nfs/dbraw/zinc/12/97/14/523129714.db2.gz DPCOMDLICJKOCT-NRFANRHFSA-N 1 2 488.592 4.460 40 0 JIABLO Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C[NH+]4CCOCC4)c3)cc2)c1 ZINC000020491524 524160674 /nfs/dbraw/zinc/16/06/74/524160674.db2.gz CESJHBDGIWOVPP-UHFFFAOYSA-N 1 2 479.602 4.189 40 0 JIABLO Cc1ccc(N(Cc2ccc(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)cc2)S(C)(=O)=O)cc1C ZINC000020456606 524900601 /nfs/dbraw/zinc/90/06/01/524900601.db2.gz LIQSHQCXNHWGSZ-UHFFFAOYSA-N 1 2 488.613 4.385 40 0 JIABLO CS(=O)(=O)N(CCCC(=O)NCc1ccccc1-n1cc[nH+]c1)c1cc(Cl)ccc1Cl ZINC000020485336 525154670 /nfs/dbraw/zinc/15/46/70/525154670.db2.gz SMYMUYSXZLIENO-UHFFFAOYSA-N 1 2 481.405 4.042 40 0 JIABLO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCC(Cc4ccccc4)CC3)cc2c1 ZINC000006015031 525476794 /nfs/dbraw/zinc/47/67/94/525476794.db2.gz WYFCQOQJLYNXOT-VWLOTQADSA-N 1 2 486.620 4.322 40 0 JIABLO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)ccc2C)cc1 ZINC000044946791 525592167 /nfs/dbraw/zinc/59/21/67/525592167.db2.gz RABYTJFXNDYQKR-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO Cc1cc(OCc2nnc(SCC[NH+]3CCOCC3)n2Cc2ccccc2)ccc1Cl ZINC000000916402 553847437 /nfs/dbraw/zinc/84/74/37/553847437.db2.gz JSLFLLGZGIQZHU-UHFFFAOYSA-N 1 2 459.015 4.292 40 0 JIABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495486 555407583 /nfs/dbraw/zinc/40/75/83/555407583.db2.gz AEJKHMIUHPPITC-AHWVRZQESA-N 1 2 486.620 4.198 40 0 JIABLO CC[C@@H](c1nnnn1CCc1ccccc1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495486 555407585 /nfs/dbraw/zinc/40/75/85/555407585.db2.gz AEJKHMIUHPPITC-AHWVRZQESA-N 1 2 486.620 4.198 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499069 555427722 /nfs/dbraw/zinc/42/77/22/555427722.db2.gz OTINNDGKFSQLFS-SANMLTNESA-N 1 2 488.636 4.486 40 0 JIABLO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499069 555427724 /nfs/dbraw/zinc/42/77/24/555427724.db2.gz OTINNDGKFSQLFS-SANMLTNESA-N 1 2 488.636 4.486 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499100 555427931 /nfs/dbraw/zinc/42/79/31/555427931.db2.gz DFSPRESIXFLZCZ-RUZDIDTESA-N 1 2 474.609 4.177 40 0 JIABLO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000013499100 555427933 /nfs/dbraw/zinc/42/79/33/555427933.db2.gz DFSPRESIXFLZCZ-RUZDIDTESA-N 1 2 474.609 4.177 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCCC1)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501041 555446958 /nfs/dbraw/zinc/44/69/58/555446958.db2.gz LOHTWROGCBAAJD-QHCPKHFHSA-N 1 2 466.630 4.362 40 0 JIABLO CCC[C@@H](c1nnnn1C1CCCCC1)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000013501041 555446960 /nfs/dbraw/zinc/44/69/60/555446960.db2.gz LOHTWROGCBAAJD-QHCPKHFHSA-N 1 2 466.630 4.362 40 0 JIABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccccc1)c1cc2cccc(C)c2[nH]c1=O ZINC000019941537 555560814 /nfs/dbraw/zinc/56/08/14/555560814.db2.gz ILJWGAFJHLYVPV-AREMUKBSSA-N 1 2 464.573 4.483 40 0 JIABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1Cc1ccccc1)c1cc2cccc(C)c2[nH]c1=O ZINC000019941537 555560817 /nfs/dbraw/zinc/56/08/17/555560817.db2.gz ILJWGAFJHLYVPV-AREMUKBSSA-N 1 2 464.573 4.483 40 0 JIABLO C[C@@H](C(=O)NCc1ccccc1-n1cc[nH+]c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000020108260 555642836 /nfs/dbraw/zinc/64/28/36/555642836.db2.gz PIYVLXFPAXAXHD-FQEVSTJZSA-N 1 2 490.585 4.136 40 0 JIABLO COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)[N@@H+](C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 ZINC000013058689 556254199 /nfs/dbraw/zinc/25/41/99/556254199.db2.gz XNKGFLZXLXPLSX-VRUIKYSZSA-N 1 2 479.573 4.355 40 0 JIABLO COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)[N@H+](C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 ZINC000013058689 556254202 /nfs/dbraw/zinc/25/42/02/556254202.db2.gz XNKGFLZXLXPLSX-VRUIKYSZSA-N 1 2 479.573 4.355 40 0 JIABLO O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]([C@H](c1ccccc1)[NH+]1CCOCC1)N1CCOCC1 ZINC000019366186 556345651 /nfs/dbraw/zinc/34/56/51/556345651.db2.gz NJOSICCSVABOEX-WUFINQPMSA-N 1 2 472.585 4.436 40 0 JIABLO Cc1c(Cl)cccc1NC(=O)CSC1=[NH+][C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000032640342 556462242 /nfs/dbraw/zinc/46/22/42/556462242.db2.gz ZSNUWAARVHJWSX-OALUTQOASA-N 1 2 498.457 4.011 40 0 JIABLO CCC(CC)c1cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3CNC2CC[NH+](C)CC2)nc(-c2ccncc2)n1 ZINC000022936344 560091823 /nfs/dbraw/zinc/09/18/23/560091823.db2.gz XXADWDPKOOJFPZ-CAOCKLPOSA-N 1 2 462.686 4.304 40 0 biogenic,in-vitro JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000033936971 569638232 /nfs/dbraw/zinc/63/82/32/569638232.db2.gz UYXHQAWVMYPGGQ-OFNKIYASSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000033936971 569638233 /nfs/dbraw/zinc/63/82/33/569638233.db2.gz UYXHQAWVMYPGGQ-OFNKIYASSA-N 1 2 478.622 4.217 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937080 569638395 /nfs/dbraw/zinc/63/83/95/569638395.db2.gz VDYOLKRBAYODPC-ILBGXUMGSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000033937080 569638396 /nfs/dbraw/zinc/63/83/96/569638396.db2.gz VDYOLKRBAYODPC-ILBGXUMGSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937083 569638472 /nfs/dbraw/zinc/63/84/72/569638472.db2.gz GQXATHXAOSHTBJ-RPBOFIJWSA-N 1 2 486.620 4.464 40 0 JIABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000033937083 569638473 /nfs/dbraw/zinc/63/84/73/569638473.db2.gz GQXATHXAOSHTBJ-RPBOFIJWSA-N 1 2 486.620 4.464 40 0 JIABLO Cc1cc(C)c2cc(C[N@@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 ZINC000033937254 569638576 /nfs/dbraw/zinc/63/85/76/569638576.db2.gz MLINFAAKWWNNAF-PXDATVDWSA-N 1 2 490.608 4.151 40 0 JIABLO Cc1cc(C)c2cc(C[N@H+](C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 ZINC000033937254 569638577 /nfs/dbraw/zinc/63/85/77/569638577.db2.gz MLINFAAKWWNNAF-PXDATVDWSA-N 1 2 490.608 4.151 40 0 JIABLO O=C(c1ccccc1)[C@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)[N@H+]2CCC[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000035190337 569677925 /nfs/dbraw/zinc/67/79/25/569677925.db2.gz QUGCUCOKYHBCCE-KIQCCMECSA-N 1 2 483.955 4.355 40 0 JIABLO O=C(c1ccccc1)[C@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)[N@@H+]2CCC[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000035190337 569677926 /nfs/dbraw/zinc/67/79/26/569677926.db2.gz QUGCUCOKYHBCCE-KIQCCMECSA-N 1 2 483.955 4.355 40 0 JIABLO O=C1Nc2ccccc2[C@]12C(=C(O)c1ccccc1)[C@@]1(C(=O)Nc3ccc(Cl)cc31)[N@H+]1CCC[C@H]12 ZINC000035190337 569677927 /nfs/dbraw/zinc/67/79/27/569677927.db2.gz QUGCUCOKYHBCCE-KIQCCMECSA-N 1 2 483.955 4.355 40 0 JIABLO O=C1Nc2ccccc2[C@]12C(=C(O)c1ccccc1)[C@@]1(C(=O)Nc3ccc(Cl)cc31)[N@@H+]1CCC[C@H]12 ZINC000035190337 569677928 /nfs/dbraw/zinc/67/79/28/569677928.db2.gz QUGCUCOKYHBCCE-KIQCCMECSA-N 1 2 483.955 4.355 40 0 JIABLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)cc2C)cc1 ZINC000038771678 569807528 /nfs/dbraw/zinc/80/75/28/569807528.db2.gz ULNMMJVSTQPAQO-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO Fc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223199606 569903170 /nfs/dbraw/zinc/90/31/70/569903170.db2.gz FJPYHWDHIQEOOD-DNQXCXABSA-N 1 2 466.582 4.176 40 0 JIABLO COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1OC ZINC000223528097 569914663 /nfs/dbraw/zinc/91/46/63/569914663.db2.gz YIGXXGVAWRWPCE-JCMHNJIXSA-N 1 2 488.569 4.038 40 0 JIABLO CCOc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1COc1ccccc1 ZINC000224366694 569942167 /nfs/dbraw/zinc/94/21/67/569942167.db2.gz YMMODHUTXGNIRQ-UHFFFAOYSA-N 1 2 474.557 4.351 40 0 JIABLO O=C(CCc1ncc(-c2ccc(Br)cc2)o1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000224880329 569961638 /nfs/dbraw/zinc/96/16/38/569961638.db2.gz JQEMDKPDMOIHGN-UHFFFAOYSA-N 1 2 498.377 4.110 40 0 JIABLO O=C(Cn1ccc(=O)c2cc(F)ccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225751939 570020105 /nfs/dbraw/zinc/02/01/05/570020105.db2.gz CQTMMMXCVRORGK-UHFFFAOYSA-N 1 2 455.533 4.074 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500335 570101570 /nfs/dbraw/zinc/10/15/70/570101570.db2.gz DHDICBDYNLDILM-AUSIDOKSSA-N 1 2 496.612 4.179 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 ZINC000253500335 570101571 /nfs/dbraw/zinc/10/15/71/570101571.db2.gz DHDICBDYNLDILM-AUSIDOKSSA-N 1 2 496.612 4.179 40 0 JIABLO COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3C[N@@H+](CC(=O)Nc4ccc(C(C)=O)cc4)CC[C@H]3O[C@@H]21 ZINC000257239699 570120014 /nfs/dbraw/zinc/12/00/14/570120014.db2.gz HQJXKQDJYWRYHE-VBSKWEFZSA-N 1 2 478.589 4.476 40 0 JIABLO COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3C[N@H+](CC(=O)Nc4ccc(C(C)=O)cc4)CC[C@H]3O[C@@H]21 ZINC000257239699 570120015 /nfs/dbraw/zinc/12/00/15/570120015.db2.gz HQJXKQDJYWRYHE-VBSKWEFZSA-N 1 2 478.589 4.476 40 0 JIABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1CCC[C@H](c2nccnc2Oc2ccccc2)C1 ZINC000257253486 570124078 /nfs/dbraw/zinc/12/40/78/570124078.db2.gz JZCNXNSLHPKTLF-QFIPXVFZSA-N 1 2 458.562 4.121 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@@H](Cc2ccc3ncccc3c2)C1 ZINC000257263081 570127413 /nfs/dbraw/zinc/12/74/13/570127413.db2.gz LOHXRIGVAHMSGM-QHCPKHFHSA-N 1 2 459.590 4.041 40 0 JIABLO CC(C)Oc1ccc([C@@H]2CN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)CC[N@@H+]2C)cc1 ZINC000257325104 570145960 /nfs/dbraw/zinc/14/59/60/570145960.db2.gz WRMPJVMHCCRMAX-DEOSSOPVSA-N 1 2 458.002 4.093 40 0 JIABLO CC(C)Oc1ccc([C@@H]2CN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)CC[N@H+]2C)cc1 ZINC000257325104 570145962 /nfs/dbraw/zinc/14/59/62/570145962.db2.gz WRMPJVMHCCRMAX-DEOSSOPVSA-N 1 2 458.002 4.093 40 0 JIABLO COc1ccc(C)cc1NC(=O)C[NH+]1CCC2(CC1)CCC(C)(C)N(S(=O)(=O)c1ccccc1)C2 ZINC000257326666 570146553 /nfs/dbraw/zinc/14/65/53/570146553.db2.gz WYDKVNHUEKWSKH-UHFFFAOYSA-N 1 2 499.677 4.288 40 0 JIABLO Cc1cc(Nc2cccc(C(=O)N3CC[C@@]4(CN(CCc5ccccc5)C(=O)O4)C3)c2)nc(C)[nH+]1 ZINC000257328852 570147190 /nfs/dbraw/zinc/14/71/90/570147190.db2.gz XHJJQSYJWOTLBB-MHZLTWQESA-N 1 2 471.561 4.117 40 0 JIABLO COc1ccc(Oc2cc(C)nc([C@H]3CCN(C(=O)c4ccccc4Cn4cc[nH+]c4)C3)n2)cc1 ZINC000257330058 570147492 /nfs/dbraw/zinc/14/74/92/570147492.db2.gz XMPPPRLAHLPCOK-NRFANRHFSA-N 1 2 469.545 4.460 40 0 JIABLO CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)[C@@H]3C[C@@H]21 ZINC000257340731 570150509 /nfs/dbraw/zinc/15/05/09/570150509.db2.gz ZHIBOXHOMVBRJY-SGKWCMOWSA-N 1 2 459.546 4.169 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(C)cc3)c(OC)c2)N2NC=NC2=[NH+]1 ZINC000409183030 570160017 /nfs/dbraw/zinc/16/00/17/570160017.db2.gz RQEXEEFYDINWIZ-XMMPIXPASA-N 1 2 462.550 4.459 40 0 JIABLO CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(C)cc3)c(OC)c2)N2NC=[NH+]C2=N1 ZINC000409183030 570160018 /nfs/dbraw/zinc/16/00/18/570160018.db2.gz RQEXEEFYDINWIZ-XMMPIXPASA-N 1 2 462.550 4.459 40 0 JIABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SCC)n[n+]2[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000261363412 570167951 /nfs/dbraw/zinc/16/79/51/570167951.db2.gz HDGKJONIUQXKJO-JOCHJYFZSA-O 1 2 485.973 4.324 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(OC)ccc1OC ZINC000261364694 570168819 /nfs/dbraw/zinc/16/88/19/570168819.db2.gz MYPRYNWPFLPIGP-XMMPIXPASA-O 1 2 481.598 4.350 40 0 JIABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1OC ZINC000261365309 570169083 /nfs/dbraw/zinc/16/90/83/570169083.db2.gz RHENTBWLEWDBQG-QHCPKHFHSA-O 1 2 451.572 4.341 40 0 JIABLO Cc1cc(C)c2cc([C@H](c3nnnn3CCc3ccccc3)[NH+]3CCC(C)CC3)c(=O)[nH]c2c1 ZINC000001382336 194113347 /nfs/dbraw/zinc/11/33/47/194113347.db2.gz BDQGNLDZPQAEFD-RUZDIDTESA-N 1 2 456.594 4.195 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000001382284 194113445 /nfs/dbraw/zinc/11/34/45/194113445.db2.gz CARXPPPRFAEQTJ-DFBJGRDBSA-N 1 2 456.594 4.141 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000001382284 194113447 /nfs/dbraw/zinc/11/34/47/194113447.db2.gz CARXPPPRFAEQTJ-DFBJGRDBSA-N 1 2 456.594 4.141 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)[N@@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000012637587 195068558 /nfs/dbraw/zinc/06/85/58/195068558.db2.gz KUMZXQGWMGJMKJ-CJAUYULYSA-N 1 2 456.594 4.195 40 0 JIABLO Cc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)[N@H+]3CCC[C@@H](C)C3)c(=O)[nH]c2c1C ZINC000012637587 195068561 /nfs/dbraw/zinc/06/85/61/195068561.db2.gz KUMZXQGWMGJMKJ-CJAUYULYSA-N 1 2 456.594 4.195 40 0 JIABLO O=C(C[NH+]1CCC(NC(=O)Cc2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000012644536 195073368 /nfs/dbraw/zinc/07/33/68/195073368.db2.gz DHPSYHJZXHZEAB-UHFFFAOYSA-N 1 2 453.892 4.121 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000012711784 195095329 /nfs/dbraw/zinc/09/53/29/195095329.db2.gz BTKJFIRKCQIIHR-CRICUBBOSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000012711784 195095332 /nfs/dbraw/zinc/09/53/32/195095332.db2.gz BTKJFIRKCQIIHR-CRICUBBOSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712115 195095417 /nfs/dbraw/zinc/09/54/17/195095417.db2.gz ZCTBLTHOKBXNOG-CRICUBBOSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712115 195095420 /nfs/dbraw/zinc/09/54/20/195095420.db2.gz ZCTBLTHOKBXNOG-CRICUBBOSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712284 195095473 /nfs/dbraw/zinc/09/54/73/195095473.db2.gz MSWLAJBCJDCXON-CRICUBBOSA-N 1 2 472.593 4.010 40 0 JIABLO COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000012712284 195095477 /nfs/dbraw/zinc/09/54/77/195095477.db2.gz MSWLAJBCJDCXON-CRICUBBOSA-N 1 2 472.593 4.010 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640754 195354553 /nfs/dbraw/zinc/35/45/53/195354553.db2.gz GRITVGFGGYFOHV-ZCYQVOJMSA-N 1 2 472.593 4.156 40 0 JIABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057640754 195354556 /nfs/dbraw/zinc/35/45/56/195354556.db2.gz GRITVGFGGYFOHV-ZCYQVOJMSA-N 1 2 472.593 4.156 40 0 JIABLO O=c1[nH]c2cc3c(cc2cc1CNc1ccc2[nH]c(-c4ccc5[nH]cnc5c4)[nH+]c2c1)OCO3 ZINC000057709837 195357650 /nfs/dbraw/zinc/35/76/50/195357650.db2.gz FUYHYQXXJZJDTN-UHFFFAOYSA-N 1 2 450.458 4.289 40 0 JIABLO Cc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)S(=O)(=O)c1ccccc1 ZINC000022429364 524729356 /nfs/dbraw/zinc/72/93/56/524729356.db2.gz PDHSMJKOFJMRSN-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO Cc1ccccc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000022531685 525216925 /nfs/dbraw/zinc/21/69/25/525216925.db2.gz YPRYFXXBTVLJDW-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)c2cccc(C)c2C)cc1 ZINC000020454277 525505888 /nfs/dbraw/zinc/50/58/88/525505888.db2.gz HVBJKACYEORQLM-UHFFFAOYSA-N 1 2 488.613 4.309 40 0 JIABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000044880658 526742833 /nfs/dbraw/zinc/74/28/33/526742833.db2.gz YTHZLWKTZNUIMR-UHFFFAOYSA-N 1 2 466.950 4.257 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc12 ZINC000000927042 553863742 /nfs/dbraw/zinc/86/37/42/553863742.db2.gz LBMXSHXMNVCGRE-UHFFFAOYSA-N 1 2 478.600 4.425 40 0 JIABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc12 ZINC000000927042 553863744 /nfs/dbraw/zinc/86/37/44/553863744.db2.gz LBMXSHXMNVCGRE-UHFFFAOYSA-N 1 2 478.600 4.425 40 0 JIABLO COc1ccc2cc(C[N@H+](CCc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 ZINC000000927571 553864466 /nfs/dbraw/zinc/86/44/66/553864466.db2.gz AZYRJQWLHAGEAW-UHFFFAOYSA-N 1 2 472.593 4.273 40 0 JIABLO COc1ccc2cc(C[N@@H+](CCc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 ZINC000000927571 553864469 /nfs/dbraw/zinc/86/44/69/553864469.db2.gz AZYRJQWLHAGEAW-UHFFFAOYSA-N 1 2 472.593 4.273 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006198332 554519451 /nfs/dbraw/zinc/51/94/51/554519451.db2.gz WPAHGFIPDJSEDH-BXKMTCNYSA-N 1 2 460.557 4.086 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[N@H+]3CCC[C@H](C)C3)cc2c1 ZINC000006198332 554519454 /nfs/dbraw/zinc/51/94/54/554519454.db2.gz WPAHGFIPDJSEDH-BXKMTCNYSA-N 1 2 460.557 4.086 40 0 JIABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)[NH+]3CCC(C)CC3)cc2c1 ZINC000006198326 554519488 /nfs/dbraw/zinc/51/94/88/554519488.db2.gz PFWGHMMVUYCIOK-XMMPIXPASA-N 1 2 460.557 4.086 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495455 555407570 /nfs/dbraw/zinc/40/75/70/555407570.db2.gz DFMNDHCYDBWBJE-JTHBVZDNSA-N 1 2 450.587 4.070 40 0 JIABLO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013495455 555407572 /nfs/dbraw/zinc/40/75/72/555407572.db2.gz DFMNDHCYDBWBJE-JTHBVZDNSA-N 1 2 450.587 4.070 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 ZINC000013500413 555439654 /nfs/dbraw/zinc/43/96/54/555439654.db2.gz AQRMBCAUPHRQDL-VWNXMTODSA-N 1 2 496.656 4.437 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 ZINC000013500413 555439659 /nfs/dbraw/zinc/43/96/59/555439659.db2.gz AQRMBCAUPHRQDL-VWNXMTODSA-N 1 2 496.656 4.437 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013500390 555439871 /nfs/dbraw/zinc/43/98/71/555439871.db2.gz SFVVUAOOIGZPKR-LADGPHEKSA-N 1 2 464.614 4.316 40 0 JIABLO Cc1ccc2[nH]c(=O)c(C[N@H+](C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 ZINC000013500390 555439874 /nfs/dbraw/zinc/43/98/74/555439874.db2.gz SFVVUAOOIGZPKR-LADGPHEKSA-N 1 2 464.614 4.316 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](Cc3ccco3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500455 555440468 /nfs/dbraw/zinc/44/04/68/555440468.db2.gz YSEXMAVBWHTXLN-ZCYQVOJMSA-N 1 2 490.608 4.303 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](Cc3ccco3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500455 555440472 /nfs/dbraw/zinc/44/04/72/555440472.db2.gz YSEXMAVBWHTXLN-ZCYQVOJMSA-N 1 2 490.608 4.303 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](Cc3ccco3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500454 555440481 /nfs/dbraw/zinc/44/04/81/555440481.db2.gz YSEXMAVBWHTXLN-UKILVPOCSA-N 1 2 490.608 4.303 40 0 JIABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](Cc3ccco3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 ZINC000013500454 555440483 /nfs/dbraw/zinc/44/04/83/555440483.db2.gz YSEXMAVBWHTXLN-UKILVPOCSA-N 1 2 490.608 4.303 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCc3ccccc3C)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000020109446 555645532 /nfs/dbraw/zinc/64/55/32/555645532.db2.gz QLTOBYVBIKMCAC-UHFFFAOYSA-N 1 2 498.587 4.108 40 0 JIABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCc3ccccc3C)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000020109446 555645533 /nfs/dbraw/zinc/64/55/33/555645533.db2.gz QLTOBYVBIKMCAC-UHFFFAOYSA-N 1 2 498.587 4.108 40 0 JIABLO Cc1c(Cl)cccc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)S(=O)(=O)c1ccccc1 ZINC000020110880 555647127 /nfs/dbraw/zinc/64/71/27/555647127.db2.gz WTOSVBZHBKONKS-UHFFFAOYSA-N 1 2 495.004 4.346 40 0 JIABLO CCCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 ZINC000020150708 555667073 /nfs/dbraw/zinc/66/70/73/555667073.db2.gz LKMFXSOITMMFPV-AIFLQVKLSA-N 1 2 470.591 4.089 40 0 JIABLO CCC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022928771 555980234 /nfs/dbraw/zinc/98/02/34/555980234.db2.gz YWNVNCVBZRNYBY-HSZRJFAPSA-N 1 2 483.016 4.108 40 0 JIABLO COc1ccccc1C[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(C)cc2)CC1 ZINC000022929262 555981191 /nfs/dbraw/zinc/98/11/91/555981191.db2.gz QHZFEZXAVPXOHE-MHZLTWQESA-N 1 2 486.595 4.085 40 0 JIABLO O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N(CC[NH+]1CCOCC1)Cc1cccnc1 ZINC000026416890 556253487 /nfs/dbraw/zinc/25/34/87/556253487.db2.gz YBXBGJAOMWXZHN-UHFFFAOYSA-N 1 2 478.593 4.260 40 0 JIABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(-n4cc[nH+]c4)cc3)ccc2C)c1 ZINC000038757108 569807426 /nfs/dbraw/zinc/80/74/26/569807426.db2.gz KUZGQMHMVPLEGH-UHFFFAOYSA-N 1 2 460.559 4.220 40 0 JIABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000216238878 569877930 /nfs/dbraw/zinc/87/79/30/569877930.db2.gz PPSRKSIBKZWKJD-UHFFFAOYSA-N 1 2 472.998 4.020 40 0 JIABLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c(C)n1C1CCCCC1 ZINC000223137207 569900724 /nfs/dbraw/zinc/90/07/24/569900724.db2.gz SWIYHWQCAFIHTM-DQEYMECFSA-N 1 2 467.683 4.310 40 0 JIABLO CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+]3CCOCC3)o2)cc1 ZINC000223157865 569901440 /nfs/dbraw/zinc/90/14/40/569901440.db2.gz SRCXCPNWYKUIDG-LOSJGSFVSA-N 1 2 478.618 4.045 40 0 JIABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1COc1ccc(C)cc1 ZINC000224127746 569934027 /nfs/dbraw/zinc/93/40/27/569934027.db2.gz RDLQZHFVHCWOOB-UHFFFAOYSA-N 1 2 474.557 4.269 40 0 JIABLO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)cc1 ZINC000408605486 569970671 /nfs/dbraw/zinc/97/06/71/569970671.db2.gz JBMOZSNBDXSSDG-RMKNXTFCSA-N 1 2 489.641 4.291 40 0 JIABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C(=O)NC(C)C ZINC000408613083 569973223 /nfs/dbraw/zinc/97/32/23/569973223.db2.gz ZUEMBHBWQDKCHY-UHFFFAOYSA-N 1 2 491.657 4.229 40 0 JIABLO CCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408618170 569976637 /nfs/dbraw/zinc/97/66/37/569976637.db2.gz DTOLXLLURULSMC-QHCPKHFHSA-N 1 2 463.538 4.055 40 0 JIABLO Cc1[nH+]c2cc(NC(=O)C[N@@H+]3CCC[C@@H]3Cc3c4ccccc4sc3C(=O)[O-])ccc2n1C ZINC000257208793 570110575 /nfs/dbraw/zinc/11/05/75/570110575.db2.gz BNPGWRNELYMBQM-QGZVFWFLSA-N 1 2 462.575 4.440 40 0 JIABLO Cc1[nH+]c2cc(NC(=O)C[N@H+]3CCC[C@@H]3Cc3c4ccccc4sc3C(=O)[O-])ccc2n1C ZINC000257208793 570110576 /nfs/dbraw/zinc/11/05/76/570110576.db2.gz BNPGWRNELYMBQM-QGZVFWFLSA-N 1 2 462.575 4.440 40 0 JIABLO COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4ccc(-n5cc[nH+]c5)nc4)CC3)C[C@@H]1C(C)(C)O2 ZINC000257212111 570111797 /nfs/dbraw/zinc/11/17/97/570111797.db2.gz CBZXFHWHDZPZEF-WIOPSUGQSA-N 1 2 488.588 4.447 40 0 JIABLO O=C(c1ccc(OCC[NH+]2CCOCC2)cc1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257241019 570120530 /nfs/dbraw/zinc/12/05/30/570120530.db2.gz HWHRPBWMEDNSTM-RUZDIDTESA-N 1 2 493.007 4.485 40 0 JIABLO CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cn1c(C)[nH+]c3ccccc31)[C@H]2Cc1ccccc1 ZINC000257246576 570122040 /nfs/dbraw/zinc/12/20/40/570122040.db2.gz IUSPPSWTLDLTSS-AFBVCZJXSA-N 1 2 470.617 4.346 40 0 JIABLO CC(=O)Nc1ccc(NC(=O)C[NH+]2CCC([C@]3(C)CCCCN(C(C)C)C3=O)CC2)c(Cl)c1 ZINC000257252209 570123689 /nfs/dbraw/zinc/12/36/89/570123689.db2.gz JTXYSXGWZAPPFT-VWLOTQADSA-N 1 2 477.049 4.376 40 0 JIABLO O=C(c1ccccc1OCC[NH+]1CCOCC1)N1CCC[C@@H](Cc2ccc3ncccc3c2)C1 ZINC000257257989 570125681 /nfs/dbraw/zinc/12/56/81/570125681.db2.gz KRXRECYCSZWVFB-QHCPKHFHSA-N 1 2 459.590 4.041 40 0 JIABLO Cc1cncc(C[N@@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 ZINC000257274547 570131049 /nfs/dbraw/zinc/13/10/49/570131049.db2.gz NLNCQDQKCPWFJO-VWLOTQADSA-N 1 2 458.002 4.096 40 0 JIABLO Cc1cncc(C[N@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 ZINC000257274547 570131050 /nfs/dbraw/zinc/13/10/50/570131050.db2.gz NLNCQDQKCPWFJO-VWLOTQADSA-N 1 2 458.002 4.096 40 0 JIABLO CCCc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@H](Cc2cc(Nc3cc(C)[nH]n3)nc(C)n2)C1 ZINC000257279725 570132675 /nfs/dbraw/zinc/13/26/75/570132675.db2.gz OHXMXKRVMSPHJV-HXUWFJFHSA-N 1 2 486.624 4.344 40 0 JIABLO CC(C)CS(=O)(=O)N1CC(C)(C)CC2(CC[NH+](CC(=O)Nc3cccc4c3CCCC4)CC2)C1 ZINC000257305817 570140073 /nfs/dbraw/zinc/14/00/73/570140073.db2.gz SRRLBNQLJOSACP-UHFFFAOYSA-N 1 2 489.726 4.304 40 0 JIABLO O=C(c1ccccc1Cn1cc[nH+]c1)N1CCC[C@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 ZINC000257320359 570144551 /nfs/dbraw/zinc/14/45/51/570144551.db2.gz VWLQKLBYKSEKTK-NLFFAJNJSA-N 1 2 451.954 4.428 40 0 JIABLO O=C(c1cccc(OCC[NH+]2CCOCC2)c1)N1CCC[C@@H](Cc2ccc3cnccc3c2)CC1 ZINC000257329197 570147202 /nfs/dbraw/zinc/14/72/02/570147202.db2.gz XIWVETQAHLIKOJ-HSZRJFAPSA-N 1 2 473.617 4.431 40 0 JIABLO Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccccc2C[NH+]2CCOCC2)C1 ZINC000257341089 570150655 /nfs/dbraw/zinc/15/06/55/570150655.db2.gz ZIULHDGDMWTAJG-QHCPKHFHSA-N 1 2 472.589 4.429 40 0 JIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(OC)c1 ZINC000261364310 570168515 /nfs/dbraw/zinc/16/85/15/570168515.db2.gz KOXYVDTVQVHHOJ-SFHVURJKSA-O 1 2 476.376 4.088 40 0 JIABLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cc2c(cc1Cl)OCO2 ZINC000261365209 570168870 /nfs/dbraw/zinc/16/88/70/570168870.db2.gz QSSHUTNUGTYWDF-QFIPXVFZSA-O 1 2 485.973 4.324 40 0 JIABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cccc(O)c1 ZINC000261366319 570169504 /nfs/dbraw/zinc/16/95/04/570169504.db2.gz YUGXSDLHXZRIOT-GOSISDBHSA-O 1 2 460.377 4.469 40 0 JIABLO