smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](C)C4)cc2)C[C@H](C)O1 ZINC000003006953 194202182 /nfs/dbraw/zinc/20/21/82/194202182.db2.gz VGKHOORPLZDJIR-KBPBESRZSA-N 1 2 492.623 1.885 50 0 JDAALO C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](C)C4)cc2)C[C@H](C)O1 ZINC000003006953 194202185 /nfs/dbraw/zinc/20/21/85/194202185.db2.gz VGKHOORPLZDJIR-KBPBESRZSA-N 1 2 492.623 1.885 50 0 JDAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C[N@@H+](C)CC2 ZINC000003006893 194202202 /nfs/dbraw/zinc/20/22/02/194202202.db2.gz CHFNRBCQMCDDAZ-UHFFFAOYSA-N 1 2 479.580 1.796 50 0 JDAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C[N@H+](C)CC2 ZINC000003006893 194202205 /nfs/dbraw/zinc/20/22/05/194202205.db2.gz CHFNRBCQMCDDAZ-UHFFFAOYSA-N 1 2 479.580 1.796 50 0 JDAALO C[C@@H](c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003379666 194309434 /nfs/dbraw/zinc/30/94/34/194309434.db2.gz BFRZYEZJNARVEP-NSHDSACASA-N 1 2 477.978 1.498 50 0 JDAALO CC[C@H](c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)[NH+](C)C ZINC000003551783 194337148 /nfs/dbraw/zinc/33/71/48/194337148.db2.gz GIQMOMHXMXDOAT-OAHLLOKOSA-N 1 2 471.587 1.294 50 0 JDAALO COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3c2=O)cc1 ZINC000003660366 194354872 /nfs/dbraw/zinc/35/48/72/194354872.db2.gz NAGXLSKTCQEABE-UHFFFAOYSA-N 1 2 498.543 1.868 50 0 JDAALO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000004552285 194391955 /nfs/dbraw/zinc/39/19/55/194391955.db2.gz WXFGBDSANLKBFN-PMACEKPBSA-N 1 2 451.483 1.166 50 0 JDAALO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000004552285 194391958 /nfs/dbraw/zinc/39/19/58/194391958.db2.gz WXFGBDSANLKBFN-PMACEKPBSA-N 1 2 451.483 1.166 50 0 JDAALO CC[C@H](c1nnc(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)[NH+](C)C ZINC000009051498 194511582 /nfs/dbraw/zinc/51/15/82/194511582.db2.gz MLZQLBMAHFIECB-GDBMZVCRSA-N 1 2 485.614 1.682 50 0 JDAALO COCCN(C(=O)C[N@H+](C)Cc1ccc([C@H]2C[C@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009884577 195013511 /nfs/dbraw/zinc/01/35/11/195013511.db2.gz OVGXWYZWVIUDPN-XLIONFOSSA-N 1 2 495.580 1.995 50 0 JDAALO COCCN(C(=O)C[N@@H+](C)Cc1ccc([C@H]2C[C@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009884577 195013513 /nfs/dbraw/zinc/01/35/13/195013513.db2.gz OVGXWYZWVIUDPN-XLIONFOSSA-N 1 2 495.580 1.995 50 0 JDAALO C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012601517 195046728 /nfs/dbraw/zinc/04/67/28/195046728.db2.gz APEFEMDXWIWUBL-XXBNENTESA-N 1 2 492.667 1.633 50 0 JDAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000012601362 195046751 /nfs/dbraw/zinc/04/67/51/195046751.db2.gz NNEAUYQMXXCLJK-QFIPXVFZSA-N 1 2 491.585 1.958 50 0 JDAALO COc1ccccc1COC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012633013 195065138 /nfs/dbraw/zinc/06/51/38/195065138.db2.gz OFEYCNLGROHJHR-LJQANCHMSA-N 1 2 478.567 1.350 50 0 JDAALO O=c1cc(C[NH+]2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)nc2sccn21 ZINC000012676696 195082574 /nfs/dbraw/zinc/08/25/74/195082574.db2.gz RQOUPPXJQBFJFE-UHFFFAOYSA-N 1 2 460.585 1.258 50 0 JDAALO CCOc1ccc(C(=O)NCC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cc1OCC ZINC000012778129 195122462 /nfs/dbraw/zinc/12/24/62/195122462.db2.gz LXXZFJMBADUZJR-UHFFFAOYSA-N 1 2 467.530 1.239 50 0 JDAALO COCCN(C(=O)C[N@H+](Cc1ccco1)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012813307 195145597 /nfs/dbraw/zinc/14/55/97/195145597.db2.gz XNCLIFCWXVDJPN-UHFFFAOYSA-N 1 2 467.526 1.404 50 0 JDAALO COCCN(C(=O)C[N@@H+](Cc1ccco1)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012813307 195145599 /nfs/dbraw/zinc/14/55/99/195145599.db2.gz XNCLIFCWXVDJPN-UHFFFAOYSA-N 1 2 467.526 1.404 50 0 JDAALO O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020616785 195188489 /nfs/dbraw/zinc/18/84/89/195188489.db2.gz BGKDZBFNLCZURF-UHFFFAOYSA-N 1 2 450.495 1.543 50 0 JDAALO CCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2cc1OCC ZINC000020616839 195188655 /nfs/dbraw/zinc/18/86/55/195188655.db2.gz ATCGVXKWEDRIBJ-UHFFFAOYSA-N 1 2 467.526 1.621 50 0 JDAALO COc1ccc([C@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1OC ZINC000020638570 195192043 /nfs/dbraw/zinc/19/20/43/195192043.db2.gz IVHOKCNBKBNAOZ-QHCPKHFHSA-N 1 2 477.569 1.929 50 0 JDAALO Cc1ccccc1CS(=O)(=O)C[C@@H]1Nc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2NC1=O ZINC000020680458 195204149 /nfs/dbraw/zinc/20/41/49/195204149.db2.gz HLPVBBPNPSMVTP-QFIPXVFZSA-N 1 2 486.594 1.405 50 0 JDAALO C[C@H]1Cn2c3c(nc2N(c2ccc(Cl)cc2)C1)n(C)c(=O)n(CC[NH+]1CCOCC1)c3=O ZINC000020815398 195229278 /nfs/dbraw/zinc/22/92/78/195229278.db2.gz OZCOWTKMITUAGY-OAHLLOKOSA-N 1 2 458.950 1.670 50 0 JDAALO COc1cccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000020766181 195221276 /nfs/dbraw/zinc/22/12/76/195221276.db2.gz JBUSAOBNWLASQS-OAQYLSRUSA-N 1 2 491.610 1.870 50 0 JDAALO COc1cccc([C@H](CC(=O)NCC[NH+]2CCOCC2)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000020766185 195221399 /nfs/dbraw/zinc/22/13/99/195221399.db2.gz JBUSAOBNWLASQS-NRFANRHFSA-N 1 2 491.610 1.870 50 0 JDAALO O=C(CCCN1C(=O)c2ccccc2C1=O)N1CC[NH+](CCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000020891384 195237482 /nfs/dbraw/zinc/23/74/82/195237482.db2.gz XOTODMWWLPHGMK-UHFFFAOYSA-N 1 2 492.532 1.366 50 0 JDAALO C[C@]1(C2CCN(C(=O)C(F)=Cc3ccccc3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020996576 195264570 /nfs/dbraw/zinc/26/45/70/195264570.db2.gz RUDBSPDRDJTAME-CHAXEMQZSA-N 1 2 458.534 1.878 50 0 JDAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057851541 195360737 /nfs/dbraw/zinc/36/07/37/195360737.db2.gz PUJPBDIHOQBSDZ-GOSISDBHSA-N 1 2 476.574 1.996 50 0 JDAALO CC(C)(C)OC(=O)N1CC[NH+](CCNC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)CC1 ZINC000058158137 195367803 /nfs/dbraw/zinc/36/78/03/195367803.db2.gz KCITUDRRXWSCNC-UHFFFAOYSA-N 1 2 461.563 1.833 50 0 JDAALO Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCCC(=O)N3CCN(c4cccc[nH+]4)CC3)c(C)c12 ZINC000058158177 195367877 /nfs/dbraw/zinc/36/78/77/195367877.db2.gz ILWPEKIBBOZKMP-UHFFFAOYSA-N 1 2 465.558 1.061 50 0 JDAALO CCn1c(=O)c(C(=O)C[N@H+](C)Cc2cccc(OC)c2OC)c(N)n(Cc2ccccc2)c1=O ZINC000058160377 195368668 /nfs/dbraw/zinc/36/86/68/195368668.db2.gz VTFCHSHFEWOHTC-UHFFFAOYSA-N 1 2 466.538 1.992 50 0 JDAALO CCn1c(=O)c(C(=O)C[N@@H+](C)Cc2cccc(OC)c2OC)c(N)n(Cc2ccccc2)c1=O ZINC000058160377 195368671 /nfs/dbraw/zinc/36/86/71/195368671.db2.gz VTFCHSHFEWOHTC-UHFFFAOYSA-N 1 2 466.538 1.992 50 0 JDAALO O=C(C[NH+]1CCN(c2cccc(Cl)c2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000058163301 195369882 /nfs/dbraw/zinc/36/98/82/195369882.db2.gz QZDFTMJIPRIPAV-UHFFFAOYSA-N 1 2 463.003 1.995 50 0 JDAALO CC(C)CN(C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000058219048 195374380 /nfs/dbraw/zinc/37/43/80/195374380.db2.gz IYBAEYNQCANTAI-UHFFFAOYSA-N 1 2 474.581 1.725 50 0 JDAALO COc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCCC2)cc(OC)c1Br ZINC000058264081 195375308 /nfs/dbraw/zinc/37/53/08/195375308.db2.gz SYCWANLZRSGMMM-ZIAGYGMSSA-N 1 2 461.378 1.848 50 0 JDAALO Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)c1 ZINC000096305227 130055000 /nfs/dbraw/zinc/05/50/00/130055000.db2.gz NUZJBMCDBIHMEL-UHFFFAOYSA-N 1 2 479.581 1.662 50 0 JDAALO C[C@H](NC(=O)c1ccccc1NC(=O)CN1CC[NH+](CC(=O)N2CCOCC2)CC1)c1ccccc1 ZINC000096307674 130057617 /nfs/dbraw/zinc/05/76/17/130057617.db2.gz QKUZWMZHUNBKSR-NRFANRHFSA-N 1 2 493.608 1.593 50 0 JDAALO CC(C)CN(C(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000036308229 519705090 /nfs/dbraw/zinc/70/50/90/519705090.db2.gz VEBXSFYDZPIBGB-UHFFFAOYSA-N 1 2 472.590 1.292 50 0 JDAALO CC(=O)Nc1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000022797707 519721224 /nfs/dbraw/zinc/72/12/24/519721224.db2.gz PYHACPXOMIPRQC-HXUWFJFHSA-N 1 2 450.495 1.823 50 0 JDAALO CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023462200 519798104 /nfs/dbraw/zinc/79/81/04/519798104.db2.gz AVSKKSJTZIVWFL-GOSISDBHSA-N 1 2 457.485 1.745 50 0 JDAALO CC(C)c1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccccc3F)c2=O)cc1 ZINC000036087805 519834184 /nfs/dbraw/zinc/83/41/84/519834184.db2.gz KIIVXOUKCMFOAX-UHFFFAOYSA-N 1 2 495.555 1.767 50 0 JDAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2OC)CC1 ZINC000033276603 519858987 /nfs/dbraw/zinc/85/89/87/519858987.db2.gz CCFINYLIXNWXSQ-UHFFFAOYSA-N 1 2 475.571 1.956 50 0 JDAALO CCCC(=O)OC[C@@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156014 519880995 /nfs/dbraw/zinc/88/09/95/519880995.db2.gz QJJWWQSPGPQXRJ-KRWDZBQOSA-N 1 2 492.642 1.702 50 0 JDAALO CCN(C(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000035504041 519912116 /nfs/dbraw/zinc/91/21/16/519912116.db2.gz HYVHQTVPZMQYSA-UHFFFAOYSA-N 1 2 478.553 1.048 50 0 JDAALO CCN(CC)C(=O)C[NH+]1CCN(C(=O)c2cn(CC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 ZINC000016839129 520482496 /nfs/dbraw/zinc/48/24/96/520482496.db2.gz NHDNBATZVMYRFO-UHFFFAOYSA-N 1 2 464.570 1.785 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)N3CC[NH+](CC)CC3)n2c1 ZINC000029579363 520816118 /nfs/dbraw/zinc/81/61/18/520816118.db2.gz LSTIDTNBKPSTLS-OAHLLOKOSA-N 1 2 454.622 1.405 50 0 JDAALO CCOC(=O)N1CCN(c2c(=O)c(=O)c2NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000020379158 520962544 /nfs/dbraw/zinc/96/25/44/520962544.db2.gz WCFBIORDKLMZLD-UHFFFAOYSA-N 1 2 490.004 1.839 50 0 JDAALO CCOC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCn3cc[nH+]c3)C2=O)C1 ZINC000012217966 521290043 /nfs/dbraw/zinc/29/00/43/521290043.db2.gz HKRJUDYRTRXNKT-UQBPGWFLSA-N 1 2 466.538 1.772 50 0 JDAALO CCCn1c2nc(-c3cc4c(c(Cl)c3)OCO4)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000022813832 521640638 /nfs/dbraw/zinc/64/06/38/521640638.db2.gz AOPWZIMJEGNVBD-UHFFFAOYSA-N 1 2 461.906 1.678 50 0 JDAALO CCN1CCN(S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)N2CC[NH+](CC)CC2)CC1 ZINC000016488295 521690252 /nfs/dbraw/zinc/69/02/52/521690252.db2.gz RCFXFMVKMDVOAK-UHFFFAOYSA-N 1 2 480.656 1.492 50 0 JDAALO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@H+](Cc1nc3ccccc3n1C)CC2 ZINC000020450951 521777160 /nfs/dbraw/zinc/77/71/60/521777160.db2.gz IKCHFAOISYGCQC-UHFFFAOYSA-N 1 2 493.564 1.581 50 0 JDAALO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@@H+](Cc1nc3ccccc3n1C)CC2 ZINC000020450951 521777171 /nfs/dbraw/zinc/77/71/71/521777171.db2.gz IKCHFAOISYGCQC-UHFFFAOYSA-N 1 2 493.564 1.581 50 0 JDAALO CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c1 ZINC000016262640 521995227 /nfs/dbraw/zinc/99/52/27/521995227.db2.gz GDQJCUSQNKWBHD-FQEVSTJZSA-N 1 2 489.985 1.959 50 0 JDAALO CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c1 ZINC000016262641 521996846 /nfs/dbraw/zinc/99/68/46/521996846.db2.gz GDQJCUSQNKWBHD-HXUWFJFHSA-N 1 2 489.985 1.959 50 0 JDAALO COc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc(Cl)c1OCC(N)=O ZINC000048288582 522162102 /nfs/dbraw/zinc/16/21/02/522162102.db2.gz OVASSUQJKBGMMO-UHFFFAOYSA-N 1 2 496.973 1.401 50 0 JDAALO C[N@H+](CC(=O)NCCc1ccc(OC(F)F)cc1)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000048261172 522476491 /nfs/dbraw/zinc/47/64/91/522476491.db2.gz ZBDFBXCWRJZOQF-UHFFFAOYSA-N 1 2 484.544 1.958 50 0 JDAALO C[N@@H+](CC(=O)NCCc1ccc(OC(F)F)cc1)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000048261172 522476507 /nfs/dbraw/zinc/47/65/07/522476507.db2.gz ZBDFBXCWRJZOQF-UHFFFAOYSA-N 1 2 484.544 1.958 50 0 JDAALO COCc1cc(C[N@@H+]2CCN3C(=O)[C@H](COCc4ccccc4)NC(=O)[C@H]3C2)ccc1OC ZINC000014755600 522923054 /nfs/dbraw/zinc/92/30/54/522923054.db2.gz LYEUNIFYIMVHMW-FCHUYYIVSA-N 1 2 453.539 1.570 50 0 JDAALO COCc1cc(C[N@H+]2CCN3C(=O)[C@H](COCc4ccccc4)NC(=O)[C@H]3C2)ccc1OC ZINC000014755600 522923062 /nfs/dbraw/zinc/92/30/62/522923062.db2.gz LYEUNIFYIMVHMW-FCHUYYIVSA-N 1 2 453.539 1.570 50 0 JDAALO COc1cc([C@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](CCO)CC2)cc(OC)c1OC ZINC000022784323 522951725 /nfs/dbraw/zinc/95/17/25/522951725.db2.gz XFDGOVNFLNBXDA-QGZVFWFLSA-N 1 2 463.560 1.530 50 0 JDAALO COc1cc2[nH]c(=O)n(CCCC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2cc1OC ZINC000004792571 522985421 /nfs/dbraw/zinc/98/54/21/522985421.db2.gz CZSLMFIGXXVSND-UHFFFAOYSA-N 1 2 453.499 1.231 50 0 JDAALO CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)c1 ZINC000016839109 523486775 /nfs/dbraw/zinc/48/67/75/523486775.db2.gz ONGPLONPMNMUCM-UHFFFAOYSA-N 1 2 462.554 1.539 50 0 JDAALO CN(c1ccc(F)cc1)S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000036146078 523639387 /nfs/dbraw/zinc/63/93/87/523639387.db2.gz ZJBSKCRSIYFUPY-SFHVURJKSA-N 1 2 461.563 1.963 50 0 JDAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2COC)CC1 ZINC000014994000 523853828 /nfs/dbraw/zinc/85/38/28/523853828.db2.gz IQNWNSDPYCHJKH-UHFFFAOYSA-N 1 2 462.554 1.979 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)nc2)CC1 ZINC000004195219 523914269 /nfs/dbraw/zinc/91/42/69/523914269.db2.gz MXDJRZPORLMTEV-GIJQJNRQSA-N 1 2 491.639 1.140 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)/C=C\c4ccccc4)CC3)nc2)CC1 ZINC000033487567 523915164 /nfs/dbraw/zinc/91/51/64/523915164.db2.gz MXDJRZPORLMTEV-NVMNQCDNSA-N 1 2 491.639 1.140 50 0 JDAALO COc1ccc(CNC(=O)C[N@@H+]2CCc3[nH]c4cc5c(cc4c(=O)c3C2)OCCO5)cc1OC ZINC000033129306 524051021 /nfs/dbraw/zinc/05/10/21/524051021.db2.gz CYHWYQHEWKIAQW-UHFFFAOYSA-N 1 2 465.506 1.991 50 0 JDAALO COc1ccc(CNC(=O)C[N@H+]2CCc3[nH]c4cc5c(cc4c(=O)c3C2)OCCO5)cc1OC ZINC000033129306 524051023 /nfs/dbraw/zinc/05/10/23/524051023.db2.gz CYHWYQHEWKIAQW-UHFFFAOYSA-N 1 2 465.506 1.991 50 0 JDAALO Cc1ccc(C)c(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)NCCN3CCOCC3)co2)c1 ZINC000036082826 524098283 /nfs/dbraw/zinc/09/82/83/524098283.db2.gz LGMAZPXQERYGHW-UHFFFAOYSA-N 1 2 485.629 1.688 50 0 JDAALO Cc1cc(C)cc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3cccc(Cl)c3)c2=O)c1 ZINC000036094039 524357836 /nfs/dbraw/zinc/35/78/36/524357836.db2.gz JOUKISFACKQFLJ-UHFFFAOYSA-N 1 2 497.983 1.775 50 0 JDAALO COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000036081945 524402912 /nfs/dbraw/zinc/40/29/12/524402912.db2.gz CHNVCZGKYSSMIS-UHFFFAOYSA-N 1 2 466.585 1.531 50 0 JDAALO Cc1cccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3ccc(C(C)C)cc3)c2=O)c1 ZINC000036087914 524489240 /nfs/dbraw/zinc/48/92/40/524489240.db2.gz OBPYHUFBKCAALR-UHFFFAOYSA-N 1 2 491.592 1.936 50 0 JDAALO COc1ccc(OC)c(CC(=O)N2CCC([C@@]3(C)NC(=O)N(CC[NH+]4CCOCC4)C3=O)CC2)c1 ZINC000014990168 524811386 /nfs/dbraw/zinc/81/13/86/524811386.db2.gz XTZSUMICBVQZJX-RUZDIDTESA-N 1 2 488.585 1.128 50 0 JDAALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)C1 ZINC000022797960 524877302 /nfs/dbraw/zinc/87/73/02/524877302.db2.gz SELXYAURWPPMHH-ROUUACIJSA-N 1 2 474.009 1.981 50 0 JDAALO COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)c1 ZINC000033115491 524878449 /nfs/dbraw/zinc/87/84/49/524878449.db2.gz RMNPEDGZMLVQCG-UHFFFAOYSA-N 1 2 489.594 1.985 50 0 JDAALO COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000014697332 525001048 /nfs/dbraw/zinc/00/10/48/525001048.db2.gz VOZFSTTZVGGDLP-UHFFFAOYSA-N 1 2 496.611 1.134 50 0 JDAALO COc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)cc1OC ZINC000033115492 525080470 /nfs/dbraw/zinc/08/04/70/525080470.db2.gz FXZMXGKGVDNJIO-UHFFFAOYSA-N 1 2 489.594 1.985 50 0 JDAALO COc1ccc(S(=O)(=O)Nc2ccc(-n3nnc(C(=O)N4CC[NH+](C)CC4)c3N)cc2)cc1 ZINC000033435999 525080755 /nfs/dbraw/zinc/08/07/55/525080755.db2.gz LOWNXJLSJJLHMB-UHFFFAOYSA-N 1 2 471.543 1.047 50 0 JDAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2 ZINC000020481753 525148307 /nfs/dbraw/zinc/14/83/07/525148307.db2.gz VGVHDALYOJSRQN-UHFFFAOYSA-N 1 2 475.523 1.254 50 0 JDAALO C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)C1=O ZINC000022796850 525318029 /nfs/dbraw/zinc/31/80/29/525318029.db2.gz QCMRAQHXSSHOKI-RUZDIDTESA-N 1 2 485.585 1.203 50 0 JDAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)C1 ZINC000022797985 525374922 /nfs/dbraw/zinc/37/49/22/525374922.db2.gz NVEJFIGEHSCYFP-IYBDPMFKSA-N 1 2 461.632 1.396 50 0 JDAALO C[C@@]1(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020454427 525822902 /nfs/dbraw/zinc/82/29/02/525822902.db2.gz PPJIRECFTWIEOP-QHCPKHFHSA-N 1 2 480.968 1.903 50 0 JDAALO C[C@@]1(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000014971818 525823997 /nfs/dbraw/zinc/82/39/97/525823997.db2.gz GPIDBTWYAVZGSE-VWLOTQADSA-N 1 2 467.570 1.592 50 0 JDAALO C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CN2CC[NH+](CC(=O)NC3CC3)CC2)C1=O ZINC000022796797 525890123 /nfs/dbraw/zinc/89/01/23/525890123.db2.gz KZOSHOYCTGTCJL-FQEVSTJZSA-N 1 2 454.358 1.614 50 0 JDAALO C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)C1=O ZINC000022796842 525892281 /nfs/dbraw/zinc/89/22/81/525892281.db2.gz QCMRAQHXSSHOKI-VWLOTQADSA-N 1 2 485.585 1.203 50 0 JDAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](CCOc3ccc(Cl)cc3)CC2)C1=O ZINC000022790295 525903726 /nfs/dbraw/zinc/90/37/26/525903726.db2.gz LKVFWPAJUZFJBU-DEOSSOPVSA-N 1 2 485.972 1.835 50 0 JDAALO COc1cccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 ZINC000016225277 526133522 /nfs/dbraw/zinc/13/35/22/526133522.db2.gz CWQFGSNJTZXMDA-UHFFFAOYSA-N 1 2 461.540 1.534 50 0 JDAALO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000022800250 526143187 /nfs/dbraw/zinc/14/31/87/526143187.db2.gz XINZRIOSWTZVOO-GOSISDBHSA-N 1 2 482.610 1.737 50 0 JDAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000022798773 526144797 /nfs/dbraw/zinc/14/47/97/526144797.db2.gz RPZMNMTXAMCRAI-GOSISDBHSA-N 1 2 477.631 1.084 50 0 JDAALO COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)c1 ZINC000020519562 526163842 /nfs/dbraw/zinc/16/38/42/526163842.db2.gz CVSSLUCDGJDGHX-INIZCTEOSA-N 1 2 454.531 1.025 50 0 JDAALO COc1cccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)c1 ZINC000033115510 526244158 /nfs/dbraw/zinc/24/41/58/526244158.db2.gz HDBICGKPYZDCKT-UHFFFAOYSA-N 1 2 459.568 1.976 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)c1nnsc1NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000033436081 526291445 /nfs/dbraw/zinc/29/14/45/526291445.db2.gz BIBSRDNKDDHIBO-CABCVRRESA-N 1 2 468.543 1.368 50 0 JDAALO O=C(C1CCN(S(=O)(=O)c2ccc(-c3cc[nH]n3)o2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033262077 526305694 /nfs/dbraw/zinc/30/56/94/526305694.db2.gz AYLDWDDDFWZHHO-UHFFFAOYSA-N 1 2 470.555 1.814 50 0 JDAALO O=C(NCCN1CCN(C(=O)c2ccc(Cn3cc[nH+]c3)cc2)CC1)c1ccc2c(c1)OCO2 ZINC000042384484 526314625 /nfs/dbraw/zinc/31/46/25/526314625.db2.gz ZZEZQLKEUNDHNC-UHFFFAOYSA-N 1 2 461.522 1.848 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1ccccc1CN1c2ccccc2C(=O)N2CCC[C@@H]2C1=O ZINC000035458832 526320506 /nfs/dbraw/zinc/32/05/06/526320506.db2.gz JDQBNPYKPCIEDT-HSZRJFAPSA-N 1 2 462.550 1.900 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2ccccc2)c1=O ZINC000036085615 526320949 /nfs/dbraw/zinc/32/09/49/526320949.db2.gz BEDWQVZZVDCJBJ-UHFFFAOYSA-N 1 2 469.929 1.158 50 0 JDAALO O=C(NC[C@H]1CCCO1)c1cc(NS(=O)(=O)c2cccs2)ccc1N1CC[NH2+]CC1 ZINC000033121086 526600570 /nfs/dbraw/zinc/60/05/70/526600570.db2.gz WPHBKHBYHHBIDE-MRXNPFEDSA-N 1 2 450.586 1.867 50 0 JDAALO O=C(CCn1cnc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000035481779 526683227 /nfs/dbraw/zinc/68/32/27/526683227.db2.gz YFHHIHSWYQKNMY-UHFFFAOYSA-N 1 2 468.583 1.955 50 0 JDAALO O=C(CCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000035481820 526691527 /nfs/dbraw/zinc/69/15/27/526691527.db2.gz OQUYKRYZXYBVKP-UHFFFAOYSA-N 1 2 483.598 1.740 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000022804725 526769862 /nfs/dbraw/zinc/76/98/62/526769862.db2.gz CYIJIVVGKRCZKB-QHCPKHFHSA-N 1 2 460.575 1.569 50 0 JDAALO NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000022701191 526876581 /nfs/dbraw/zinc/87/65/81/526876581.db2.gz CXYVMBULFIOKML-IBGZPJMESA-N 1 2 455.515 1.095 50 0 JDAALO Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccccc4Cl)CC3)C2)cn1 ZINC000020045126 527283533 /nfs/dbraw/zinc/28/35/33/527283533.db2.gz OCIFPXFJCYMKIM-GOSISDBHSA-N 1 2 466.007 1.819 50 0 JDAALO CCn1c(CN2CC[NH+](CC(=O)NC3CC3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000096307677 535982073 /nfs/dbraw/zinc/98/20/73/535982073.db2.gz LFQRUUHRHMUCPX-UHFFFAOYSA-N 1 2 488.658 1.627 50 0 JDAALO Cn1c2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000008775131 554673572 /nfs/dbraw/zinc/67/35/72/554673572.db2.gz RECHALZWBADNAZ-UHFFFAOYSA-N 1 2 488.548 1.533 50 0 JDAALO Nc1c(C(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)[nH]c(=O)n1C1CC1 ZINC000008924077 554821405 /nfs/dbraw/zinc/82/14/05/554821405.db2.gz OXYXUFBBYSNCKN-UHFFFAOYSA-N 1 2 452.437 1.263 50 0 JDAALO Nc1c(C(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)[nH]c(=O)n1C1CC1 ZINC000008924077 554821407 /nfs/dbraw/zinc/82/14/07/554821407.db2.gz OXYXUFBBYSNCKN-UHFFFAOYSA-N 1 2 452.437 1.263 50 0 JDAALO COc1ccc(NC(=O)C[N@@H+]2CCC[C@H]2c2cccn2C)cc1S(=O)(=O)N1CCOCC1 ZINC000009050112 554871661 /nfs/dbraw/zinc/87/16/61/554871661.db2.gz XWQYWXUQTYNYMJ-IBGZPJMESA-N 1 2 462.572 1.830 50 0 JDAALO COc1ccc(NC(=O)C[N@H+]2CCC[C@H]2c2cccn2C)cc1S(=O)(=O)N1CCOCC1 ZINC000009050112 554871663 /nfs/dbraw/zinc/87/16/63/554871663.db2.gz XWQYWXUQTYNYMJ-IBGZPJMESA-N 1 2 462.572 1.830 50 0 JDAALO C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009468548 555248404 /nfs/dbraw/zinc/24/84/04/555248404.db2.gz DKAKZGVWQHLJHV-KRWDZBQOSA-N 1 2 476.580 1.933 50 0 JDAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[NH+]1CCN(c2ccccn2)CC1 ZINC000009491280 555268549 /nfs/dbraw/zinc/26/85/49/555268549.db2.gz JTODRQQIOFEMNN-GOSISDBHSA-N 1 2 459.572 1.252 50 0 JDAALO COc1ccc(NC(=O)C[N@H+](C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000009516968 555309147 /nfs/dbraw/zinc/30/91/47/555309147.db2.gz HPINHTVYJMPHIH-UHFFFAOYSA-N 1 2 499.593 1.972 50 0 JDAALO COc1ccc(NC(=O)C[N@@H+](C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000009516968 555309149 /nfs/dbraw/zinc/30/91/49/555309149.db2.gz HPINHTVYJMPHIH-UHFFFAOYSA-N 1 2 499.593 1.972 50 0 JDAALO CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1NC(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000009539774 555331747 /nfs/dbraw/zinc/33/17/47/555331747.db2.gz XMJHXLIYKIFEPC-UHFFFAOYSA-N 1 2 455.533 1.172 50 0 JDAALO CC[N@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)NCc1ccc(Cl)cc1 ZINC000013150166 555355121 /nfs/dbraw/zinc/35/51/21/555355121.db2.gz GFQWIPNTROZFDB-UHFFFAOYSA-N 1 2 466.991 1.284 50 0 JDAALO CC[N@@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)NCc1ccc(Cl)cc1 ZINC000013150166 555355125 /nfs/dbraw/zinc/35/51/25/555355125.db2.gz GFQWIPNTROZFDB-UHFFFAOYSA-N 1 2 466.991 1.284 50 0 JDAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000009576372 555372992 /nfs/dbraw/zinc/37/29/92/555372992.db2.gz RJOPRUHMLBIXOR-SFTDATJTSA-N 1 2 467.526 1.627 50 0 JDAALO COc1ccc(OCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)cc1 ZINC000013371929 555392539 /nfs/dbraw/zinc/39/25/39/555392539.db2.gz XXYLNMJBMJCGNV-PMACEKPBSA-N 1 2 457.545 1.751 50 0 JDAALO O=C(c1ccc2c(c1)[nH]c(=O)n(Cc1ccc3c(c1)OCO3)c2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009590022 555403393 /nfs/dbraw/zinc/40/33/93/555403393.db2.gz QAHABTULQDMXMA-UHFFFAOYSA-N 1 2 485.500 1.824 50 0 JDAALO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009741792 555473118 /nfs/dbraw/zinc/47/31/18/555473118.db2.gz MNIXMRQFVXIQAG-QHCPKHFHSA-N 1 2 497.621 1.883 50 0 JDAALO CC(C)[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O ZINC000013549943 555491283 /nfs/dbraw/zinc/49/12/83/555491283.db2.gz NLWWZKKUYOFSCJ-JOCHJYFZSA-N 1 2 464.522 1.960 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 ZINC000009829371 555527593 /nfs/dbraw/zinc/52/75/93/555527593.db2.gz UTYICVHJAHOQHK-OAQYLSRUSA-N 1 2 468.533 1.801 50 0 JDAALO CC(=O)c1ccc(OC[C@@H](O)CN2CC[NH+](C[C@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1 ZINC000019913302 555539109 /nfs/dbraw/zinc/53/91/09/555539109.db2.gz OAJPQFYTCQEFGQ-ZEQRLZLVSA-N 1 2 470.566 1.889 50 0 JDAALO Nc1c(C(=O)NCC[NH+]2CCOCC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 ZINC000019939435 555557543 /nfs/dbraw/zinc/55/75/43/555557543.db2.gz JLNJGNIASBGNGD-UHFFFAOYSA-N 1 2 460.494 1.947 50 0 JDAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 ZINC000019939514 555557571 /nfs/dbraw/zinc/55/75/71/555557571.db2.gz SJICVLARTZHEIY-UHFFFAOYSA-N 1 2 488.614 1.956 50 0 JDAALO COc1ccc(N([C@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 ZINC000019973444 555575750 /nfs/dbraw/zinc/57/57/50/555575750.db2.gz BKCLGUMMBFPJNV-QGZVFWFLSA-N 1 2 475.567 1.923 50 0 JDAALO COc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2cccc(Cl)c2)cc1 ZINC000019990953 555576668 /nfs/dbraw/zinc/57/66/68/555576668.db2.gz BULLVRJIESHMTP-UHFFFAOYSA-N 1 2 467.975 1.992 50 0 JDAALO Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](C)C(=O)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000013692148 555586717 /nfs/dbraw/zinc/58/67/17/555586717.db2.gz FUAZFSVPEHAFRL-QNGMFEMESA-N 1 2 494.658 1.033 50 0 JDAALO CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(C)c2c1=O ZINC000010013117 555593647 /nfs/dbraw/zinc/59/36/47/555593647.db2.gz YRMRJIFHKSEDRC-UHFFFAOYSA-N 1 2 468.583 1.992 50 0 JDAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cn3C2CC2)CC1 ZINC000013720621 555596349 /nfs/dbraw/zinc/59/63/49/555596349.db2.gz GEIHTPCKLYVYCG-XMMPIXPASA-N 1 2 490.601 1.924 50 0 JDAALO CCOc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013726474 555600596 /nfs/dbraw/zinc/60/05/96/555600596.db2.gz FXQOLRZUVNUUFJ-INIZCTEOSA-N 1 2 494.595 1.304 50 0 JDAALO CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)C1=O ZINC000013732247 555604120 /nfs/dbraw/zinc/60/41/20/555604120.db2.gz BKIGTOFTIBXXKJ-UHFFFAOYSA-N 1 2 464.569 1.295 50 0 JDAALO C[N@@H+]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1 ZINC000010186774 555640395 /nfs/dbraw/zinc/64/03/95/555640395.db2.gz JPGCLKMOALMDFY-UHFFFAOYSA-N 1 2 468.626 1.936 50 0 JDAALO C[N@H+]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1 ZINC000010186774 555640398 /nfs/dbraw/zinc/64/03/98/555640398.db2.gz JPGCLKMOALMDFY-UHFFFAOYSA-N 1 2 468.626 1.936 50 0 JDAALO CCOc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c2O)cc1 ZINC000020111581 555648511 /nfs/dbraw/zinc/64/85/11/555648511.db2.gz IFIABLZAUQMXPZ-IBGZPJMESA-N 1 2 467.478 1.945 50 0 biogenic JDAALO CCOc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c2O)cc1 ZINC000020111581 555648516 /nfs/dbraw/zinc/64/85/16/555648516.db2.gz IFIABLZAUQMXPZ-IBGZPJMESA-N 1 2 467.478 1.945 50 0 biogenic JDAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000010220122 555653319 /nfs/dbraw/zinc/65/33/19/555653319.db2.gz VFAIULBCBWPBQE-UHFFFAOYSA-N 1 2 450.605 1.534 50 0 JDAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000010220122 555653323 /nfs/dbraw/zinc/65/33/23/555653323.db2.gz VFAIULBCBWPBQE-UHFFFAOYSA-N 1 2 450.605 1.534 50 0 JDAALO COc1cc2[nH]c(=O)n(CCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)c2cc1OC ZINC000020117039 555654494 /nfs/dbraw/zinc/65/44/94/555654494.db2.gz PCZSFDVUNYTLEZ-UHFFFAOYSA-N 1 2 496.520 1.170 50 0 JDAALO CCOC(=O)C1C(C[NH+]2CCC(C(N)=O)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000013960842 555664837 /nfs/dbraw/zinc/66/48/37/555664837.db2.gz WKKGTZGGFPAHLY-FQEVSTJZSA-N 1 2 460.531 1.210 50 0 JDAALO C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000014112774 555691046 /nfs/dbraw/zinc/69/10/46/555691046.db2.gz IHTJKQNCLPWZKW-BWKNWUBXSA-N 1 2 486.638 1.571 50 0 JDAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000014123318 555695563 /nfs/dbraw/zinc/69/55/63/555695563.db2.gz RYRPUFINBIWNOT-LJQANCHMSA-N 1 2 460.604 1.035 50 0 JDAALO Cc1ccc(OC[C@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)n(C)c(=O)n3C)cc1C ZINC000010385042 555703131 /nfs/dbraw/zinc/70/31/31/555703131.db2.gz REVQLJOUBIMWIX-GOSISDBHSA-N 1 2 481.557 1.189 50 0 JDAALO CCc1cccc(OC[C@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010385296 555703421 /nfs/dbraw/zinc/70/34/21/555703421.db2.gz PEMYXQWPBIJJCY-QGZVFWFLSA-N 1 2 467.530 1.124 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)c2)CC1 ZINC000014168049 555720566 /nfs/dbraw/zinc/72/05/66/555720566.db2.gz NCISRJXCRXAXSO-UHFFFAOYSA-N 1 2 456.568 1.680 50 0 JDAALO COc1ccc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000014183443 555724745 /nfs/dbraw/zinc/72/47/45/555724745.db2.gz OAAIHGMTBMVPAC-UHFFFAOYSA-N 1 2 459.568 1.899 50 0 JDAALO O=C(C[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000014241993 555743507 /nfs/dbraw/zinc/74/35/07/555743507.db2.gz WYQKVUNRNHVFKX-QZTJIDSGSA-N 1 2 462.641 1.807 50 0 JDAALO O=C(C[N@H+]1CCC[C@@H](c2nc3ccccc3s2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000014241993 555743508 /nfs/dbraw/zinc/74/35/08/555743508.db2.gz WYQKVUNRNHVFKX-QZTJIDSGSA-N 1 2 462.641 1.807 50 0 JDAALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[NH+](C[C@H](O)COc2ccc(F)cc2)CC1 ZINC000014245145 555747451 /nfs/dbraw/zinc/74/74/51/555747451.db2.gz AZFBLJBESOCZQR-SFHVURJKSA-N 1 2 466.531 1.733 50 0 JDAALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[NH+](C[C@@H](O)COc2ccc(F)cc2)CC1 ZINC000014245144 555747509 /nfs/dbraw/zinc/74/75/09/555747509.db2.gz AZFBLJBESOCZQR-GOSISDBHSA-N 1 2 466.531 1.733 50 0 JDAALO O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000011202459 555766428 /nfs/dbraw/zinc/76/64/28/555766428.db2.gz KBLBRIHDTOQZEY-UHFFFAOYSA-N 1 2 499.593 1.573 50 0 JDAALO O=C(CCc1ccccc1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1 ZINC000011665991 555795597 /nfs/dbraw/zinc/79/55/97/555795597.db2.gz ORWVFXUEQSOGJP-UHFFFAOYSA-N 1 2 457.542 1.692 50 0 JDAALO Cc1nnsc1C(=O)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccc(F)cc2)CC1 ZINC000011666064 555796007 /nfs/dbraw/zinc/79/60/07/555796007.db2.gz OLKAIXJTLISCKR-UHFFFAOYSA-N 1 2 467.534 1.882 50 0 JDAALO CS(=O)(=O)CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCOCC2)o1)N1Cc2ccccc2C1=O ZINC000020531511 555799331 /nfs/dbraw/zinc/79/93/31/555799331.db2.gz DJAIXWNVJOMAQZ-NRFANRHFSA-N 1 2 475.567 1.187 50 0 JDAALO Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000020557954 555809622 /nfs/dbraw/zinc/80/96/22/555809622.db2.gz BHLGKGUYOWIJCQ-UHFFFAOYSA-N 1 2 478.958 1.564 50 0 JDAALO O=C([C@H]1CCCN(c2cccc[nH+]2)C1)N1CC(=O)N(CCCN2CCCC2=O)C[C@@H](OCC2CC2)C1 ZINC000014534120 555822644 /nfs/dbraw/zinc/82/26/44/555822644.db2.gz HIIZFDXBAFCRAR-XZOQPEGZSA-N 1 2 497.640 1.777 50 0 JDAALO O=C([C@@H]1CCCN(c2cccc[nH+]2)C1)N1CC(=O)N(CCCN2CCCC2=O)C[C@@H](OCC2CC2)C1 ZINC000014534118 555822661 /nfs/dbraw/zinc/82/26/61/555822661.db2.gz HIIZFDXBAFCRAR-DHIUTWEWSA-N 1 2 497.640 1.777 50 0 JDAALO O=C(c1cc(-c2ccccc2)cc(S(=O)(=O)N2CCSCC2)c1)N1CC[NH+](CCO)CC1 ZINC000014539261 555828919 /nfs/dbraw/zinc/82/89/19/555828919.db2.gz ZSFQOPXOJGOOJO-UHFFFAOYSA-N 1 2 475.636 1.841 50 0 JDAALO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000020599485 555841013 /nfs/dbraw/zinc/84/10/13/555841013.db2.gz AFBFYVLSXTYHKX-UHFFFAOYSA-N 1 2 475.492 1.973 50 0 JDAALO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000020599485 555841014 /nfs/dbraw/zinc/84/10/14/555841014.db2.gz AFBFYVLSXTYHKX-UHFFFAOYSA-N 1 2 475.492 1.973 50 0 JDAALO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(OC)cc1F)CC2 ZINC000015000330 555844715 /nfs/dbraw/zinc/84/47/15/555844715.db2.gz JXTZGJZMOKXXMP-MRXNPFEDSA-N 1 2 487.528 1.698 50 0 JDAALO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@@H+](Cc1ccc(OC)cc1F)CC2 ZINC000015000330 555844716 /nfs/dbraw/zinc/84/47/16/555844716.db2.gz JXTZGJZMOKXXMP-MRXNPFEDSA-N 1 2 487.528 1.698 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1ccccc1C(=O)NCc1ccco1 ZINC000021583199 555852986 /nfs/dbraw/zinc/85/29/86/555852986.db2.gz VQAPRYFWXSZTCZ-UHFFFAOYSA-N 1 2 453.543 1.388 50 0 JDAALO O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022011566 555861734 /nfs/dbraw/zinc/86/17/34/555861734.db2.gz ADUMUAKAVFVAGR-KRWDZBQOSA-N 1 2 450.586 1.483 50 0 JDAALO COc1ccc([C@@]2(C)NC(=O)N(NC(=O)C[N@H+](C)Cc3ccc(OC)cc3OC)C2=O)cc1 ZINC000022060235 555867616 /nfs/dbraw/zinc/86/76/16/555867616.db2.gz QQCVECXQILBSFW-HSZRJFAPSA-N 1 2 456.499 1.643 50 0 JDAALO COc1ccc([C@@]2(C)NC(=O)N(NC(=O)C[N@@H+](C)Cc3ccc(OC)cc3OC)C2=O)cc1 ZINC000022060235 555867622 /nfs/dbraw/zinc/86/76/22/555867622.db2.gz QQCVECXQILBSFW-HSZRJFAPSA-N 1 2 456.499 1.643 50 0 JDAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CSc3nnnn3C[C@@H]3CCCO3)CC2)cc1OC ZINC000022093225 555873363 /nfs/dbraw/zinc/87/33/63/555873363.db2.gz GLVDWLUZHZCLDN-SFHVURJKSA-N 1 2 476.603 1.614 50 0 JDAALO CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1 ZINC000022239881 555895073 /nfs/dbraw/zinc/89/50/73/555895073.db2.gz CTEOGBFCSJIKCW-QGZVFWFLSA-N 1 2 468.558 1.415 50 0 JDAALO CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1 ZINC000022239882 555895164 /nfs/dbraw/zinc/89/51/64/555895164.db2.gz CTEOGBFCSJIKCW-KRWDZBQOSA-N 1 2 468.558 1.415 50 0 JDAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1[nH]cc(C)[nH+]1)CC2 ZINC000012052649 555896687 /nfs/dbraw/zinc/89/66/87/555896687.db2.gz YPONNWCBUDWFQV-UHFFFAOYSA-N 1 2 451.527 1.885 50 0 JDAALO COCCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414815 555906475 /nfs/dbraw/zinc/90/64/75/555906475.db2.gz JLCVZEFCXNBQOM-HXUWFJFHSA-N 1 2 480.525 1.743 50 0 biogenic JDAALO COCCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414815 555906476 /nfs/dbraw/zinc/90/64/76/555906476.db2.gz JLCVZEFCXNBQOM-HXUWFJFHSA-N 1 2 480.525 1.743 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(N4C(=O)CCC4=O)c1)[N@H+](C)CC3)OCO2 ZINC000015415517 555907379 /nfs/dbraw/zinc/90/73/79/555907379.db2.gz DEGLZDAZQAUDAD-FQEVSTJZSA-N 1 2 462.466 1.630 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(N4C(=O)CCC4=O)c1)[N@@H+](C)CC3)OCO2 ZINC000015415517 555907381 /nfs/dbraw/zinc/90/73/81/555907381.db2.gz DEGLZDAZQAUDAD-FQEVSTJZSA-N 1 2 462.466 1.630 50 0 biogenic JDAALO Cc1cc(C)cc(N2C[C@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)c1 ZINC000022386150 555928492 /nfs/dbraw/zinc/92/84/92/555928492.db2.gz KWQASQLVNGMXFA-SFHVURJKSA-N 1 2 452.559 1.634 50 0 JDAALO Cc1ccc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)cc1C ZINC000022385763 555928533 /nfs/dbraw/zinc/92/85/33/555928533.db2.gz LIGIHTRZFDFDAN-MRXNPFEDSA-N 1 2 452.559 1.634 50 0 JDAALO COc1cc(C(=O)NCCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc(OC)c1OC ZINC000012163107 555931559 /nfs/dbraw/zinc/93/15/59/555931559.db2.gz UANWMCKBPGWTIV-UHFFFAOYSA-N 1 2 478.571 1.379 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)C(F)(F)C(F)F)CC3)c2)CC1 ZINC000022631997 555940491 /nfs/dbraw/zinc/94/04/91/555940491.db2.gz DCWJSPSOCYHBIP-UHFFFAOYSA-N 1 2 496.527 1.570 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000015681236 555950209 /nfs/dbraw/zinc/95/02/09/555950209.db2.gz PWPDCAWQANKQLW-UHFFFAOYSA-N 1 2 476.581 1.964 50 0 JDAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC[C@H]1CCCO1 ZINC000022851457 555957592 /nfs/dbraw/zinc/95/75/92/555957592.db2.gz OMGVNTFBHUGSLZ-YADHBBJMSA-N 1 2 498.555 1.829 50 0 JDAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC[C@H]1CCCO1 ZINC000022851459 555957615 /nfs/dbraw/zinc/95/76/15/555957615.db2.gz OMGVNTFBHUGSLZ-FGZHOGPDSA-N 1 2 498.555 1.829 50 0 JDAALO COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851435 555957635 /nfs/dbraw/zinc/95/76/35/555957635.db2.gz NQNFYRMTYFVYIW-FQEVSTJZSA-N 1 2 472.517 1.297 50 0 JDAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC[C@@H]1CCCO1 ZINC000022851453 555957659 /nfs/dbraw/zinc/95/76/59/555957659.db2.gz OMGVNTFBHUGSLZ-VXKWHMMOSA-N 1 2 498.555 1.829 50 0 JDAALO COc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)cc1OC ZINC000022908844 555965705 /nfs/dbraw/zinc/96/57/05/555965705.db2.gz CZTAMIYNCYIYEK-UHFFFAOYSA-N 1 2 474.583 1.812 50 0 JDAALO O=C(c1cccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)n1)N1CCN(c2ccccn2)CC1 ZINC000015728909 555969031 /nfs/dbraw/zinc/96/90/31/555969031.db2.gz LIQIUBKPRBQSLF-UHFFFAOYSA-N 1 2 457.538 1.796 50 0 JDAALO CC(C)(C)c1cc(NC(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)n(-c2ccccc2)n1 ZINC000022920035 555973732 /nfs/dbraw/zinc/97/37/32/555973732.db2.gz KVENFEIQHYAVEN-UHFFFAOYSA-N 1 2 468.602 1.585 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CC[NH+](Cc2ccsc2)CC1 ZINC000022919966 555973751 /nfs/dbraw/zinc/97/37/51/555973751.db2.gz KEPMUGCHPQNEOB-UHFFFAOYSA-N 1 2 478.640 1.834 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000022920357 555974140 /nfs/dbraw/zinc/97/41/40/555974140.db2.gz UWPBLCCIOSFFKG-UHFFFAOYSA-N 1 2 493.608 1.074 50 0 JDAALO O=S(=O)(c1ccc(OC[C@@H](O)C[NH+]2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1 ZINC000022921285 555975113 /nfs/dbraw/zinc/97/51/13/555975113.db2.gz BNKSRIUUBLAFMB-QFIPXVFZSA-N 1 2 475.611 1.265 50 0 JDAALO Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022921760 555975511 /nfs/dbraw/zinc/97/55/11/555975511.db2.gz SHDCICPZPRVBRL-UHFFFAOYSA-N 1 2 480.407 1.052 50 0 JDAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCC[N@@H+]1CCc3ccccc3C1)c2=O ZINC000012415802 555977141 /nfs/dbraw/zinc/97/71/41/555977141.db2.gz XTPCWGKAZCXJSN-UHFFFAOYSA-N 1 2 452.536 1.646 50 0 JDAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCC[N@H+]1CCc3ccccc3C1)c2=O ZINC000012415802 555977142 /nfs/dbraw/zinc/97/71/42/555977142.db2.gz XTPCWGKAZCXJSN-UHFFFAOYSA-N 1 2 452.536 1.646 50 0 JDAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)c2=O ZINC000012415793 555977192 /nfs/dbraw/zinc/97/71/92/555977192.db2.gz SEBUBQGPZNZVDH-UHFFFAOYSA-N 1 2 496.545 1.919 50 0 JDAALO COc1ccc(C2=NN(C(=O)CN3CC[NH+](CC(=O)N4CCOCC4)CC3)[C@@H](c3ccco3)C2)cc1 ZINC000022932067 555984811 /nfs/dbraw/zinc/98/48/11/555984811.db2.gz GMDKLGRFVBAGLP-HSZRJFAPSA-N 1 2 495.580 1.442 50 0 JDAALO O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000023022414 556000453 /nfs/dbraw/zinc/00/04/53/556000453.db2.gz GSALRSHRODZVOO-UHFFFAOYSA-N 1 2 490.557 1.513 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@@H](c2ccccc2)[NH+]2CCOCC2)c1 ZINC000023056842 556004021 /nfs/dbraw/zinc/00/40/21/556004021.db2.gz XSZHYYIOUNQSAW-NRFANRHFSA-N 1 2 476.599 1.069 50 0 JDAALO O=C(CCC(=O)N1CC[NH+](Cc2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012534675 556006815 /nfs/dbraw/zinc/00/68/15/556006815.db2.gz YLESUUGEPYMTPC-UHFFFAOYSA-N 1 2 485.610 1.039 50 0 JDAALO COc1cc(C(=O)NCC(=O)NC[C@@H](c2ccccc2)[NH+]2CCOCC2)cc(OC)c1OC ZINC000023099874 556008209 /nfs/dbraw/zinc/00/82/09/556008209.db2.gz FZXIOHUTGCIFQI-IBGZPJMESA-N 1 2 457.527 1.632 50 0 JDAALO CC(C)CN(C(=O)C[NH+]1CCN(c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000012538616 556012120 /nfs/dbraw/zinc/01/21/20/556012120.db2.gz ABZIPZSCAPKREV-UHFFFAOYSA-N 1 2 456.591 1.586 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)N1CCC[C@H](O)C1)CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000023128486 556017563 /nfs/dbraw/zinc/01/75/63/556017563.db2.gz OCVRTKHFTJRYTI-INIZCTEOSA-N 1 2 489.956 1.894 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)N1CCC[C@H](O)C1)CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000023128486 556017566 /nfs/dbraw/zinc/01/75/66/556017566.db2.gz OCVRTKHFTJRYTI-INIZCTEOSA-N 1 2 489.956 1.894 50 0 JDAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000023248512 556034406 /nfs/dbraw/zinc/03/44/06/556034406.db2.gz STRWGKNUYBJAQE-OAHLLOKOSA-N 1 2 455.540 1.307 50 0 JDAALO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000023257408 556035999 /nfs/dbraw/zinc/03/59/99/556035999.db2.gz XILOLHHNUYLBFJ-OAQYLSRUSA-N 1 2 456.612 1.726 50 0 JDAALO O=C(CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)N1CCNC1=O ZINC000023329508 556042343 /nfs/dbraw/zinc/04/23/43/556042343.db2.gz MPUXZSCHDSHNOY-UHFFFAOYSA-N 1 2 475.596 1.232 50 0 JDAALO O=C(CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)N1CCCC1=O ZINC000023865951 556094471 /nfs/dbraw/zinc/09/44/71/556094471.db2.gz JMZTUALAAUXIAZ-UHFFFAOYSA-N 1 2 474.608 1.829 50 0 JDAALO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CC[NH+](Cc4ccsc4)CC3)c2)CC1 ZINC000023873056 556096200 /nfs/dbraw/zinc/09/62/00/556096200.db2.gz LNKSVPQWOSPOCY-UHFFFAOYSA-N 1 2 476.624 1.559 50 0 JDAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)CC1 ZINC000023995173 556115448 /nfs/dbraw/zinc/11/54/48/556115448.db2.gz DPFDROBHZZZGJW-UHFFFAOYSA-N 1 2 488.610 1.971 50 0 JDAALO COC(=O)Cn1c(=O)c2ccccc2nc1SCC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024684678 556145325 /nfs/dbraw/zinc/14/53/25/556145325.db2.gz VNJNQAFZSNJUDE-UHFFFAOYSA-N 1 2 496.589 1.810 50 0 JDAALO O=C(C[N@@H+]1CCC[C@H]1C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000012975630 556167836 /nfs/dbraw/zinc/16/78/36/556167836.db2.gz NERCEUSPYLXMML-QFIPXVFZSA-N 1 2 470.595 1.416 50 0 JDAALO O=C(C[N@H+]1CCC[C@H]1C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000012975630 556167838 /nfs/dbraw/zinc/16/78/38/556167838.db2.gz NERCEUSPYLXMML-QFIPXVFZSA-N 1 2 470.595 1.416 50 0 JDAALO CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCCCCC2)cc1 ZINC000016913736 556177561 /nfs/dbraw/zinc/17/75/61/556177561.db2.gz VQKFIJMCNURXHH-UHFFFAOYSA-N 1 2 471.587 1.887 50 0 JDAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCC[NH+]1CCN(c3ccccc3)CC1)c2=O ZINC000016942332 556181046 /nfs/dbraw/zinc/18/10/46/556181046.db2.gz IGQGNGILXGJTQT-UHFFFAOYSA-N 1 2 481.578 1.410 50 0 JDAALO O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000012990545 556183880 /nfs/dbraw/zinc/18/38/80/556183880.db2.gz ZUUWXBIIMSOTFJ-SFHVURJKSA-N 1 2 462.641 1.807 50 0 JDAALO O=S(=O)(c1ccccc1F)N1CC[NH+](C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1 ZINC000012999914 556192471 /nfs/dbraw/zinc/19/24/71/556192471.db2.gz MHFKOVDIWFIQSB-QGZVFWFLSA-N 1 2 452.504 1.438 50 0 JDAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[NH+](C[C@@H](O)COCc2ccccc2F)CC1 ZINC000013000864 556193475 /nfs/dbraw/zinc/19/34/75/556193475.db2.gz ZAXFEYZGWYABDR-GOSISDBHSA-N 1 2 466.531 1.481 50 0 JDAALO COc1cc(-n2c(=O)[nH]c(=O)c([C@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2O)cc(OC)c1OC ZINC000016995179 556198991 /nfs/dbraw/zinc/19/89/91/556198991.db2.gz HBLVQWDMEANEJB-HXUWFJFHSA-N 1 2 464.478 1.974 50 0 biogenic JDAALO COc1ccc(COC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC ZINC000025562667 556221487 /nfs/dbraw/zinc/22/14/87/556221487.db2.gz KWFRUKUXIOLTAT-QGZVFWFLSA-N 1 2 456.586 1.649 50 0 JDAALO CCCn1c2nc(-c3ccc(OC(F)F)c(OC)c3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000025664821 556229094 /nfs/dbraw/zinc/22/90/94/556229094.db2.gz ZDYGECWZLXFVRZ-UHFFFAOYSA-N 1 2 479.484 1.906 50 0 JDAALO O=C(NCCCN1CCCC1=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190249 556236220 /nfs/dbraw/zinc/23/62/20/556236220.db2.gz CMZZCJPGSSWYEJ-HSZRJFAPSA-N 1 2 478.597 1.190 50 0 JDAALO Cc1cc(C(=O)C[NH+]2CCC(C(N)=O)CC2)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000013041102 556245586 /nfs/dbraw/zinc/24/55/86/556245586.db2.gz WXTASPCBLGMVSS-UHFFFAOYSA-N 1 2 450.499 1.105 50 0 JDAALO CSCC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013056087 556250669 /nfs/dbraw/zinc/25/06/69/556250669.db2.gz LVCNPBDZAFFQRZ-SFHVURJKSA-N 1 2 452.577 1.970 50 0 JDAALO O=C(CN1CCN(C(=O)NCc2ccc[nH+]c2N2CCOCC2)CC1)Nc1ccc(F)cc1 ZINC000026387004 556253092 /nfs/dbraw/zinc/25/30/92/556253092.db2.gz BGIRTYXKJWWJHH-UHFFFAOYSA-N 1 2 456.522 1.523 50 0 JDAALO COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000013061419 556256553 /nfs/dbraw/zinc/25/65/53/556256553.db2.gz MEAGKFCBMFEMCD-UHFFFAOYSA-N 1 2 499.593 1.148 50 0 JDAALO COc1ccc2sc(N3C[C@@]45C=C[C@@H](O4)[C@H](C(=O)NCC[NH+]4CCOCC4)[C@H]5C3=O)nc2c1 ZINC000026599824 556257769 /nfs/dbraw/zinc/25/77/69/556257769.db2.gz ZHGXIFFJNWUJCY-ZQDYSYBYSA-N 1 2 470.551 1.040 50 0 JDAALO COC(=O)c1ccccc1-n1ncc(N2CCC[N@H+](CC(=O)NC(C)C)CC2)c(Cl)c1=O ZINC000026706041 556259818 /nfs/dbraw/zinc/25/98/18/556259818.db2.gz IYEKKEVMWODPEK-UHFFFAOYSA-N 1 2 461.950 1.709 50 0 JDAALO COC(=O)c1ccccc1-n1ncc(N2CCC[N@@H+](CC(=O)NC(C)C)CC2)c(Cl)c1=O ZINC000026706041 556259822 /nfs/dbraw/zinc/25/98/22/556259822.db2.gz IYEKKEVMWODPEK-UHFFFAOYSA-N 1 2 461.950 1.709 50 0 JDAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC4(CC3)C(=O)NCN4c3ccccc3)C2=O)cc1 ZINC000018190985 556300947 /nfs/dbraw/zinc/30/09/47/556300947.db2.gz ZIKQSFSQLWNCDD-OAQYLSRUSA-N 1 2 476.533 1.924 50 0 JDAALO COc1ccc(CC(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 ZINC000018233614 556314002 /nfs/dbraw/zinc/31/40/02/556314002.db2.gz GUNILAYPZAYZOS-QHCPKHFHSA-N 1 2 484.578 1.898 50 0 JDAALO Cn1ccnc1SCCNC(=O)COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1 ZINC000019143677 556331660 /nfs/dbraw/zinc/33/16/60/556331660.db2.gz QTOGAOGBWIVJAL-UHFFFAOYSA-N 1 2 454.560 1.219 50 0 JDAALO O=C(Cn1cnc2sccc2c1=O)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000013121212 556336489 /nfs/dbraw/zinc/33/64/89/556336489.db2.gz PYPIYVCCNWFWTN-UHFFFAOYSA-N 1 2 491.595 1.097 50 0 JDAALO CCOC(=O)c1cccc(OC[C@@H](O)C[NH+]2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 ZINC000028664682 556339448 /nfs/dbraw/zinc/33/94/48/556339448.db2.gz FFOBAOOJZRZYFP-CVDCTZTESA-N 1 2 470.522 1.587 50 0 JDAALO COc1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 ZINC000013128556 556348035 /nfs/dbraw/zinc/34/80/35/556348035.db2.gz LNRPCHJXDKEDIX-NRFANRHFSA-N 1 2 489.594 1.519 50 0 JDAALO CN1CCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)cc2)CC1 ZINC000019536991 556353353 /nfs/dbraw/zinc/35/33/53/556353353.db2.gz XWEXUIHEZHRDAR-UHFFFAOYSA-N 1 2 478.640 1.226 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)N3CC[NH+](CC)CC3)n2c1 ZINC000029579364 556353404 /nfs/dbraw/zinc/35/34/04/556353404.db2.gz LSTIDTNBKPSTLS-HNNXBMFYSA-N 1 2 454.622 1.405 50 0 JDAALO COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019796810 556374484 /nfs/dbraw/zinc/37/44/84/556374484.db2.gz SHCHKQFMZDCNTG-UHFFFAOYSA-N 1 2 479.580 1.268 50 0 JDAALO C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)C1=O ZINC000019796711 556374599 /nfs/dbraw/zinc/37/45/99/556374599.db2.gz YDISODZWHPHYJS-KRWDZBQOSA-N 1 2 463.581 1.506 50 0 JDAALO Cc1cccc([C@@H](CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)[NH+]2CCOCC2)c1 ZINC000019819062 556387445 /nfs/dbraw/zinc/38/74/45/556387445.db2.gz YPCOTVAZKCKHDG-OAQYLSRUSA-N 1 2 457.552 1.865 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)Cc3csc(N4CCCC4=O)n3)c2)CC1 ZINC000030989253 556390755 /nfs/dbraw/zinc/39/07/55/556390755.db2.gz WMOHGLKIUMRWLQ-UHFFFAOYSA-N 1 2 477.612 1.777 50 0 JDAALO COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000019831351 556398347 /nfs/dbraw/zinc/39/83/47/556398347.db2.gz SQMZIAFETBBWPL-GOSISDBHSA-N 1 2 466.538 1.749 50 0 JDAALO CCOC(=O)C1=C(C[NH2+][C@]2(C)CCS(=O)(=O)C2)NC(=O)N[C@H]1c1ccccc1OC(F)F ZINC000032856177 556512629 /nfs/dbraw/zinc/51/26/29/556512629.db2.gz FACGEHMEUAAMBK-OXJNMPFZSA-N 1 2 473.498 1.626 50 0 JDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)c1 ZINC000032862994 556514980 /nfs/dbraw/zinc/51/49/80/556514980.db2.gz HGGXZLAYIKOMRX-INIZCTEOSA-N 1 2 462.572 1.940 50 0 JDAALO CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000032898873 556526311 /nfs/dbraw/zinc/52/63/11/556526311.db2.gz KOPXOOKIDNRUBA-IBGZPJMESA-N 1 2 451.531 1.963 50 0 JDAALO CCOC(=O)c1c(NC(=O)[C@H](C)[NH2+]CC(=O)N[C@H]2CCS(=O)(=O)C2)sc2c1CC[C@H](C)C2 ZINC000032927305 556544577 /nfs/dbraw/zinc/54/45/77/556544577.db2.gz QOTMBXMBLDUMJX-IHRRRGAJSA-N 1 2 485.628 1.270 50 0 JDAALO Cn1c2nc(N3CCN(c4cccc[nH+]4)CC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000008666850 562948895 /nfs/dbraw/zinc/94/88/95/562948895.db2.gz FYEKSLAAEXYIMA-UHFFFAOYSA-N 1 2 465.945 1.857 50 0 JDAALO CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc(OC)c(OC)c2)cc1 ZINC000054092239 569589263 /nfs/dbraw/zinc/58/92/63/569589263.db2.gz HNUCYPQZFWPBCS-RXVVDRJESA-N 1 2 453.582 1.995 50 0 JDAALO COc1ccccc1N1CC[NH+](CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2)CC1 ZINC000054313861 569589895 /nfs/dbraw/zinc/58/98/95/569589895.db2.gz VNYFEDWQVKIQGS-OAQYLSRUSA-N 1 2 465.554 1.173 50 0 JDAALO COc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000055408417 569591753 /nfs/dbraw/zinc/59/17/53/569591753.db2.gz ZXPKENWHLIDQHS-PMACEKPBSA-N 1 2 452.554 1.383 50 0 JDAALO COCCn1c(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952886 569593559 /nfs/dbraw/zinc/59/35/59/569593559.db2.gz SPUQPDOCKMPNJS-UHFFFAOYSA-N 1 2 450.902 1.184 50 0 JDAALO CCOCCn1c(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952920 569593574 /nfs/dbraw/zinc/59/35/74/569593574.db2.gz NEVUVGKRCRQHNE-UHFFFAOYSA-N 1 2 464.929 1.575 50 0 JDAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CC(=O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000056966678 569593715 /nfs/dbraw/zinc/59/37/15/569593715.db2.gz FQIMUDXGJDDENG-UHFFFAOYSA-N 1 2 458.522 1.628 50 0 JDAALO CC1=[NH+]N(CCCO)c2nc3c(c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n3C)n2C1 ZINC000008706089 569594334 /nfs/dbraw/zinc/59/43/34/569594334.db2.gz IDMATCYAYXWLCJ-UHFFFAOYSA-N 1 2 451.314 1.830 50 0 JDAALO O=C(C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2ccccc2)CC1 ZINC000008723662 569599336 /nfs/dbraw/zinc/59/93/36/569599336.db2.gz RKVUMFISNNOYPK-UHFFFAOYSA-N 1 2 460.575 1.871 50 0 JDAALO O=C(C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2ccccc2)CC1 ZINC000008723662 569599337 /nfs/dbraw/zinc/59/93/37/569599337.db2.gz RKVUMFISNNOYPK-UHFFFAOYSA-N 1 2 460.575 1.871 50 0 JDAALO C[N@H+](CCOc1ccccc1F)CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008724025 569599597 /nfs/dbraw/zinc/59/95/97/569599597.db2.gz BKQADGFKCSMEKC-UHFFFAOYSA-N 1 2 451.520 1.796 50 0 JDAALO C[N@@H+](CCOc1ccccc1F)CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008724025 569599598 /nfs/dbraw/zinc/59/95/98/569599598.db2.gz BKQADGFKCSMEKC-UHFFFAOYSA-N 1 2 451.520 1.796 50 0 JDAALO O=C(CSc1nnc(N2CCCC2)n1C[C@H]1CCCO1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008724108 569599628 /nfs/dbraw/zinc/59/96/28/569599628.db2.gz NJJBQGNPBLNGPB-GOSISDBHSA-N 1 2 457.604 1.893 50 0 JDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)C3=NN(c4ccccc4)C(=O)[C@@H](C)N3)CC2)c1 ZINC000032982938 569606700 /nfs/dbraw/zinc/60/67/00/569606700.db2.gz KQZDSOYQTPBCBC-QGZVFWFLSA-N 1 2 451.527 1.686 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)CC1 ZINC000064450767 569617340 /nfs/dbraw/zinc/61/73/40/569617340.db2.gz ZQNHDGOUWGNGGX-UHFFFAOYSA-N 1 2 461.544 1.589 50 0 JDAALO CCC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)CC1 ZINC000064450758 569617356 /nfs/dbraw/zinc/61/73/56/569617356.db2.gz VDMCDCWRPMWRCA-UHFFFAOYSA-N 1 2 475.571 1.979 50 0 JDAALO CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CCN(c4cccc[nH+]4)CC3)ccc21 ZINC000033023948 569619746 /nfs/dbraw/zinc/61/97/46/569619746.db2.gz FHTSCHXXNQMGNK-UHFFFAOYSA-N 1 2 457.560 1.377 50 0 JDAALO O=C(Nc1cccc(F)c1)c1nnc(C(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)s1 ZINC000033024555 569620016 /nfs/dbraw/zinc/62/00/16/569620016.db2.gz WMJLOKQXCVWSFU-UHFFFAOYSA-N 1 2 490.561 1.230 50 0 JDAALO COc1cccc(OC)c1C(=O)N1CC[NH+](C[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)CCO2)CC1 ZINC000034686112 569645151 /nfs/dbraw/zinc/64/51/51/569645151.db2.gz RHKNYKJTPCIHJO-IBGZPJMESA-N 1 2 497.548 1.732 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(OC)cc1 ZINC000034691373 569645862 /nfs/dbraw/zinc/64/58/62/569645862.db2.gz RKVAJMYLPLOLGU-HKUYNNGSSA-N 1 2 496.498 1.763 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(OC)cc1 ZINC000034691373 569645863 /nfs/dbraw/zinc/64/58/63/569645863.db2.gz RKVAJMYLPLOLGU-HKUYNNGSSA-N 1 2 496.498 1.763 50 0 JDAALO COCCN(C[C@@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691469 569645865 /nfs/dbraw/zinc/64/58/65/569645865.db2.gz WSUGRNBQNFOWCY-RTWAWAEBSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691469 569645866 /nfs/dbraw/zinc/64/58/66/569645866.db2.gz WSUGRNBQNFOWCY-RTWAWAEBSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691469 569645867 /nfs/dbraw/zinc/64/58/67/569645867.db2.gz WSUGRNBQNFOWCY-RTWAWAEBSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COc2ccc(OC)cc2)CCO1)C(=O)c1ccccc1 ZINC000034691504 569646033 /nfs/dbraw/zinc/64/60/33/569646033.db2.gz PWJMBXGUINLTLI-XUZZJYLKSA-N 1 2 458.555 1.925 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COc2ccc(OC)cc2)CCO1)C(=O)c1ccccc1 ZINC000034691504 569646035 /nfs/dbraw/zinc/64/60/35/569646035.db2.gz PWJMBXGUINLTLI-XUZZJYLKSA-N 1 2 458.555 1.925 50 0 JDAALO COc1cccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@H+](C[C@@H](O)COC(C)(C)C)CCO2)c1 ZINC000034691655 569646109 /nfs/dbraw/zinc/64/61/09/569646109.db2.gz FWIGYUXSALTAPO-VWNXMTODSA-N 1 2 493.645 1.346 50 0 JDAALO COc1cccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO2)c1 ZINC000034691655 569646111 /nfs/dbraw/zinc/64/61/11/569646111.db2.gz FWIGYUXSALTAPO-VWNXMTODSA-N 1 2 493.645 1.346 50 0 JDAALO C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(-n2cncn2)cc1 ZINC000035301323 569679850 /nfs/dbraw/zinc/67/98/50/569679850.db2.gz OBTSLWCTCMENDS-QGZVFWFLSA-N 1 2 454.556 1.694 50 0 JDAALO O=C(C[NH+]1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1)N1CCCC1 ZINC000035325842 569680747 /nfs/dbraw/zinc/68/07/47/569680747.db2.gz FVBHFVLFCJZMJG-UHFFFAOYSA-N 1 2 476.643 1.560 50 0 JDAALO O=C(C[NH+]1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1)N1CCCC1 ZINC000035334139 569680973 /nfs/dbraw/zinc/68/09/73/569680973.db2.gz FIAWXNNQRIKDLA-UHFFFAOYSA-N 1 2 489.576 1.249 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000067286467 569684126 /nfs/dbraw/zinc/68/41/26/569684126.db2.gz KEONAIZNSANMFL-GOSISDBHSA-N 1 2 476.530 1.081 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC ZINC000067287389 569684392 /nfs/dbraw/zinc/68/43/92/569684392.db2.gz OUJWPJWDDCAEMN-FQEVSTJZSA-N 1 2 476.530 1.081 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)CC1 ZINC000035399148 569689629 /nfs/dbraw/zinc/68/96/29/569689629.db2.gz WKUMINKTKFIVKT-UHFFFAOYSA-N 1 2 462.616 1.695 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CCn3nc(-c4cccs4)oc3=O)cc2)CC1 ZINC000035413641 569691969 /nfs/dbraw/zinc/69/19/69/569691969.db2.gz RXVSBYBHAFXRDN-UHFFFAOYSA-N 1 2 477.568 1.530 50 0 JDAALO COC(=O)/C=C1\SCC(=O)N1CCC[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000069929149 569693944 /nfs/dbraw/zinc/69/39/44/569693944.db2.gz PWWBIAAMKZKUCG-ZHZULCJRSA-N 1 2 467.613 1.590 50 0 JDAALO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000035431109 569695264 /nfs/dbraw/zinc/69/52/64/569695264.db2.gz HCMGGOHMNARPOT-HXUWFJFHSA-N 1 2 485.562 1.748 50 0 JDAALO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C2)c1C ZINC000035510206 569698084 /nfs/dbraw/zinc/69/80/84/569698084.db2.gz CUTTUPOFXYDKEP-LJQANCHMSA-N 1 2 462.591 1.428 50 0 JDAALO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000071892583 569699102 /nfs/dbraw/zinc/69/91/02/569699102.db2.gz YTCXOWIYOLXIET-ZWKOTPCHSA-N 1 2 489.685 1.233 50 0 JDAALO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000071892556 569699121 /nfs/dbraw/zinc/69/91/21/569699121.db2.gz PHNHLYUFANMYHZ-NHCUHLMSSA-N 1 2 483.656 1.171 50 0 JDAALO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000071892559 569699160 /nfs/dbraw/zinc/69/91/60/569699160.db2.gz PHNHLYUFANMYHZ-LEWJYISDSA-N 1 2 483.656 1.171 50 0 JDAALO CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)NCCC[NH+]4CCOCC4)o3)cc2)CC1 ZINC000035527866 569699553 /nfs/dbraw/zinc/69/95/53/569699553.db2.gz LHZNXPUMAAGEBO-UHFFFAOYSA-N 1 2 477.587 1.609 50 0 JDAALO Cc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)c(C)s2)no1 ZINC000035553733 569702490 /nfs/dbraw/zinc/70/24/90/569702490.db2.gz YDRJUIQMQLYRHY-UHFFFAOYSA-N 1 2 483.616 1.264 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cnccn3)C[C@H]12 ZINC000035908133 569723912 /nfs/dbraw/zinc/72/39/12/569723912.db2.gz SMBNSOIVLGCOCP-TZIWHRDSSA-N 1 2 490.530 1.811 50 0 JDAALO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC4(CC3)C(=O)NCN4c3ccccc3)C2=O)cc1 ZINC000095483185 569725089 /nfs/dbraw/zinc/72/50/89/569725089.db2.gz ZIKQSFSQLWNCDD-NRFANRHFSA-N 1 2 476.533 1.924 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2OC)CC1 ZINC000095924688 569729772 /nfs/dbraw/zinc/72/97/72/569729772.db2.gz KPSSNQQGWYBXBG-UHFFFAOYSA-N 1 2 461.544 1.566 50 0 JDAALO Cc1cccc(C)c1NC(=O)CN1CC[NH+](CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1 ZINC000095956103 569731593 /nfs/dbraw/zinc/73/15/93/569731593.db2.gz CRXYYFKJVGWFDU-UHFFFAOYSA-N 1 2 483.638 1.906 50 0 JDAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000100092074 569752752 /nfs/dbraw/zinc/75/27/52/569752752.db2.gz ZWDJSECQYZMMPC-GOSISDBHSA-N 1 2 451.479 1.589 50 0 JDAALO CCOC(=O)c1c(NC(=O)[C@H](C)[NH2+]CC(=O)N[C@H]2CCS(=O)(=O)C2)sc2c1CC[C@@H](C)C2 ZINC000036386094 569774074 /nfs/dbraw/zinc/77/40/74/569774074.db2.gz QOTMBXMBLDUMJX-RDBSUJKOSA-N 1 2 485.628 1.270 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)CC1 ZINC000036386309 569774088 /nfs/dbraw/zinc/77/40/88/569774088.db2.gz GXPAQHLWZJQQJH-UHFFFAOYSA-N 1 2 477.587 1.206 50 0 JDAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000036443505 569775933 /nfs/dbraw/zinc/77/59/33/569775933.db2.gz YSWWQHGROVSGGM-INIZCTEOSA-N 1 2 489.623 1.874 50 0 JDAALO CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2[NH2+]CCOc2ccc(OC)cc2)cc1 ZINC000036593809 569777276 /nfs/dbraw/zinc/77/72/76/569777276.db2.gz WTZPSAGNIIOTCR-NHCUHLMSSA-N 1 2 453.582 1.866 50 0 JDAALO Cc1ccc(F)c(OCC(=O)c2ccc3c(c2)N([C@H](C)C(=O)NCC[NH+]2CCOCC2)C(=O)CO3)c1 ZINC000037511467 569791623 /nfs/dbraw/zinc/79/16/23/569791623.db2.gz OBTAJCHONFYADE-GOSISDBHSA-N 1 2 499.539 1.958 50 0 JDAALO O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000101373148 569794632 /nfs/dbraw/zinc/79/46/32/569794632.db2.gz OAVDSWFOENGEOD-OAQYLSRUSA-N 1 2 473.595 1.208 50 0 JDAALO O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000101373148 569794633 /nfs/dbraw/zinc/79/46/33/569794633.db2.gz OAVDSWFOENGEOD-OAQYLSRUSA-N 1 2 473.595 1.208 50 0 JDAALO COc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3nc(CC(N)=O)cs3)CC2)cc1OC ZINC000038581050 569805520 /nfs/dbraw/zinc/80/55/20/569805520.db2.gz RJLNZLQWNTXCAE-UHFFFAOYSA-N 1 2 461.544 1.477 50 0 JDAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)ccc1C ZINC000040024824 569814137 /nfs/dbraw/zinc/81/41/37/569814137.db2.gz LXSRNRFEOCRVAA-MOPGFXCFSA-N 1 2 493.674 1.637 50 0 JDAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)ccc1C ZINC000040024821 569814178 /nfs/dbraw/zinc/81/41/78/569814178.db2.gz LXSRNRFEOCRVAA-RBUKOAKNSA-N 1 2 493.674 1.637 50 0 JDAALO C[NH+]1CCN(C(=O)[C@H]2CN(C(=O)CCN3C(=O)c4ccccc4C3=O)c3ccccc3O2)CC1 ZINC000040119318 569816564 /nfs/dbraw/zinc/81/65/64/569816564.db2.gz HJPNZMBBWIYYPL-OAQYLSRUSA-N 1 2 462.506 1.241 50 0 JDAALO CC(C)(C)OC(=O)N1CC[NH+](CCCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 ZINC000040119646 569816658 /nfs/dbraw/zinc/81/66/58/569816658.db2.gz SUCUAIXRSNWPAG-UHFFFAOYSA-N 1 2 454.549 1.239 50 0 JDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)NCc3cccnc3-n3cc[nH+]c3)CC2)cc1 ZINC000040121478 569816762 /nfs/dbraw/zinc/81/67/62/569816762.db2.gz AXZJKBOFAAPXKY-UHFFFAOYSA-N 1 2 497.581 1.878 50 0 JDAALO COc1ccc(CNS(=O)(=O)c2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)cc1OC ZINC000040312841 569823904 /nfs/dbraw/zinc/82/39/04/569823904.db2.gz GRKNNAYAGNUFKQ-UHFFFAOYSA-N 1 2 450.513 1.908 50 0 biogenic JDAALO COc1ccc(CNS(=O)(=O)c2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)cc1OC ZINC000040312841 569823906 /nfs/dbraw/zinc/82/39/06/569823906.db2.gz GRKNNAYAGNUFKQ-UHFFFAOYSA-N 1 2 450.513 1.908 50 0 biogenic JDAALO O=C1C[C@H](N2CCSCC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH+]3CCSCC3)C2=O)cc1 ZINC000103610446 569836656 /nfs/dbraw/zinc/83/66/56/569836656.db2.gz JODWYKFIWVTCIM-ROUUACIJSA-N 1 2 474.608 1.048 50 0 JDAALO COC(=O)/C=C1/SCC(=O)N1CCC[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000103992088 569839758 /nfs/dbraw/zinc/83/97/58/569839758.db2.gz PWWBIAAMKZKUCG-XSFVSMFZSA-N 1 2 467.613 1.590 50 0 JDAALO COc1cccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@H+](C[C@H](O)COC(C)(C)C)CCO2)c1 ZINC000105038570 569851390 /nfs/dbraw/zinc/85/13/90/569851390.db2.gz FWIGYUXSALTAPO-LADGPHEKSA-N 1 2 493.645 1.346 50 0 JDAALO COc1cccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@@H+](C[C@H](O)COC(C)(C)C)CCO2)c1 ZINC000105038570 569851391 /nfs/dbraw/zinc/85/13/91/569851391.db2.gz FWIGYUXSALTAPO-LADGPHEKSA-N 1 2 493.645 1.346 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@H+](C[C@@H](O)COC(C)(C)C)CCO2)cc1 ZINC000105039150 569851738 /nfs/dbraw/zinc/85/17/38/569851738.db2.gz YQHIXFZSPOSTOT-RPWUZVMVSA-N 1 2 477.646 1.646 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO2)cc1 ZINC000105039150 569851740 /nfs/dbraw/zinc/85/17/40/569851740.db2.gz YQHIXFZSPOSTOT-RPWUZVMVSA-N 1 2 477.646 1.646 50 0 JDAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)NCCOC)cn3C2CC2)CC1 ZINC000051364306 569852141 /nfs/dbraw/zinc/85/21/41/569852141.db2.gz UZWBFLKXVVLYDH-UHFFFAOYSA-N 1 2 474.533 1.537 50 0 JDAALO CC(C)N1C(=O)C(=O)N(C[N@@H+]2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O ZINC000105672837 569853241 /nfs/dbraw/zinc/85/32/41/569853241.db2.gz ZCZISKGPKJSHSC-IRXDYDNUSA-N 1 2 479.578 1.371 50 0 JDAALO CC(C)N1C(=O)C(=O)N(C[N@H+]2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O ZINC000105672837 569853242 /nfs/dbraw/zinc/85/32/42/569853242.db2.gz ZCZISKGPKJSHSC-IRXDYDNUSA-N 1 2 479.578 1.371 50 0 JDAALO CC(C)N1C(=O)C(=O)N(C[N@@H+]2CCC[C@@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O ZINC000105672834 569853246 /nfs/dbraw/zinc/85/32/46/569853246.db2.gz ZCZISKGPKJSHSC-DLBZAZTESA-N 1 2 479.578 1.371 50 0 JDAALO CC(C)N1C(=O)C(=O)N(C[N@H+]2CCC[C@@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O ZINC000105672834 569853247 /nfs/dbraw/zinc/85/32/47/569853247.db2.gz ZCZISKGPKJSHSC-DLBZAZTESA-N 1 2 479.578 1.371 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=NC(=O)N[C@@H](c3ccc(O)c(OCC)c3)C2C(=O)OC)C1 ZINC000106615322 569854418 /nfs/dbraw/zinc/85/44/18/569854418.db2.gz RQISWKNEJFQDEQ-QRWLVFNGSA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=NC(=O)N[C@@H](c3ccc(O)c(OCC)c3)C2C(=O)OC)C1 ZINC000106615322 569854419 /nfs/dbraw/zinc/85/44/19/569854419.db2.gz RQISWKNEJFQDEQ-QRWLVFNGSA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 ZINC000106615322 569854420 /nfs/dbraw/zinc/85/44/20/569854420.db2.gz RQISWKNEJFQDEQ-QRWLVFNGSA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 ZINC000106615322 569854421 /nfs/dbraw/zinc/85/44/21/569854421.db2.gz RQISWKNEJFQDEQ-QRWLVFNGSA-N 1 2 461.515 1.847 50 0 JDAALO O=C(C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000108964342 569860101 /nfs/dbraw/zinc/86/01/01/569860101.db2.gz WYQKVUNRNHVFKX-ROUUACIJSA-N 1 2 462.641 1.807 50 0 JDAALO O=C(C[N@H+]1CCC[C@H](c2nc3ccccc3s2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000108964342 569860102 /nfs/dbraw/zinc/86/01/02/569860102.db2.gz WYQKVUNRNHVFKX-ROUUACIJSA-N 1 2 462.641 1.807 50 0 JDAALO COc1cccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@H+](C[C@@H](O)COC(C)(C)C)CCO2)c1 ZINC000169678832 569869269 /nfs/dbraw/zinc/86/92/69/569869269.db2.gz FWIGYUXSALTAPO-ISKFKSNPSA-N 1 2 493.645 1.346 50 0 JDAALO COc1cccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO2)c1 ZINC000169678832 569869270 /nfs/dbraw/zinc/86/92/70/569869270.db2.gz FWIGYUXSALTAPO-ISKFKSNPSA-N 1 2 493.645 1.346 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@H+](C[C@@H](O)COCC(C)C)CCO2)cc1 ZINC000169679711 569869917 /nfs/dbraw/zinc/86/99/17/569869917.db2.gz DWVHLKIHHDLWMW-JWQCQUIFSA-N 1 2 477.646 1.504 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@@H+](C[C@@H](O)COCC(C)C)CCO2)cc1 ZINC000169679711 569869918 /nfs/dbraw/zinc/86/99/18/569869918.db2.gz DWVHLKIHHDLWMW-JWQCQUIFSA-N 1 2 477.646 1.504 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@H+](C[C@@H](O)COC(C)C)CCO2)cc1 ZINC000169679721 569870002 /nfs/dbraw/zinc/87/00/02/569870002.db2.gz MBYBHZVXMPMGJY-DNQXCXABSA-N 1 2 463.619 1.256 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@@H+](C[C@@H](O)COC(C)C)CCO2)cc1 ZINC000169679721 569870003 /nfs/dbraw/zinc/87/00/03/569870003.db2.gz MBYBHZVXMPMGJY-DNQXCXABSA-N 1 2 463.619 1.256 50 0 JDAALO CC(C)OC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000169680439 569870449 /nfs/dbraw/zinc/87/04/49/569870449.db2.gz JWHPRFMCAJRZOB-XZOQPEGZSA-N 1 2 467.582 1.087 50 0 JDAALO CC(C)OC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000169680439 569870450 /nfs/dbraw/zinc/87/04/50/569870450.db2.gz JWHPRFMCAJRZOB-XZOQPEGZSA-N 1 2 467.582 1.087 50 0 JDAALO CC(C)(C)OC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000169680503 569870572 /nfs/dbraw/zinc/87/05/72/569870572.db2.gz VHHYFKQQJNTQSI-NHCUHLMSSA-N 1 2 481.609 1.477 50 0 JDAALO CC(C)(C)OC[C@H](O)C[N@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000169680503 569870573 /nfs/dbraw/zinc/87/05/73/569870573.db2.gz VHHYFKQQJNTQSI-NHCUHLMSSA-N 1 2 481.609 1.477 50 0 JDAALO COCCN(C[C@@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000169680584 569870583 /nfs/dbraw/zinc/87/05/83/569870583.db2.gz WSUGRNBQNFOWCY-SFTDATJTSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000169680584 569870584 /nfs/dbraw/zinc/87/05/84/569870584.db2.gz WSUGRNBQNFOWCY-SFTDATJTSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000169680584 569870585 /nfs/dbraw/zinc/87/05/85/569870585.db2.gz WSUGRNBQNFOWCY-SFTDATJTSA-N 1 2 489.535 1.188 50 0 JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NC[C@H]4CCCO4)c1)[N@H+](C)CC3)OCO2 ZINC000226312885 570037379 /nfs/dbraw/zinc/03/73/79/570037379.db2.gz HQSWFRGAVZPWIV-NQIIRXRSSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NC[C@H]4CCCO4)c1)[N@@H+](C)CC3)OCO2 ZINC000226312885 570037380 /nfs/dbraw/zinc/03/73/80/570037380.db2.gz HQSWFRGAVZPWIV-NQIIRXRSSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO CCCc1nn(C)c(C(N)=O)c1NCc1cc(S(=O)(=O)N2CC[NH+](CC)CC2)ccc1OC ZINC000242750509 570054064 /nfs/dbraw/zinc/05/40/64/570054064.db2.gz ZOZZHPXPIWAHEH-UHFFFAOYSA-N 1 2 478.619 1.418 50 0 JDAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCCC2)cc1 ZINC000248063573 570073412 /nfs/dbraw/zinc/07/34/12/570073412.db2.gz QRJVSLDCLPBSPD-FGZHOGPDSA-N 1 2 491.635 1.893 50 0 JDAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCCC2)cc1 ZINC000248063567 570073452 /nfs/dbraw/zinc/07/34/52/570073452.db2.gz QRJVSLDCLPBSPD-FCHUYYIVSA-N 1 2 491.635 1.893 50 0 JDAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@H+](C)C[C@H]1COc2ccccc2O1 ZINC000248104122 570074086 /nfs/dbraw/zinc/07/40/86/570074086.db2.gz IHRBPIWOZCOWQD-MJGOQNOKSA-N 1 2 475.567 1.806 50 0 JDAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000248104122 570074087 /nfs/dbraw/zinc/07/40/87/570074087.db2.gz IHRBPIWOZCOWQD-MJGOQNOKSA-N 1 2 475.567 1.806 50 0 JDAALO O=C(C[C@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O)N1CCN(c2ccccc2)C(=O)C1 ZINC000299764528 570175078 /nfs/dbraw/zinc/17/50/78/570175078.db2.gz IRHZIOPLXJHRKX-HHHXNRCGSA-N 1 2 485.544 1.846 50 0 JDAALO C[C@H](c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003379670 194309373 /nfs/dbraw/zinc/30/93/73/194309373.db2.gz BFRZYEZJNARVEP-LLVKDONJSA-N 1 2 477.978 1.498 50 0 JDAALO COc1ccc(C[N@H+](C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1OC ZINC000003585748 194339252 /nfs/dbraw/zinc/33/92/52/194339252.db2.gz HITQRECZNSADAM-UHFFFAOYSA-N 1 2 452.511 1.509 50 0 JDAALO COc1ccc(C[N@@H+](C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1OC ZINC000003585748 194339255 /nfs/dbraw/zinc/33/92/55/194339255.db2.gz HITQRECZNSADAM-UHFFFAOYSA-N 1 2 452.511 1.509 50 0 JDAALO COCCn1c(=O)[nH]c2cc(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O ZINC000004005055 194369064 /nfs/dbraw/zinc/36/90/64/194369064.db2.gz ACVZMBHNSYAYKV-UHFFFAOYSA-N 1 2 485.972 1.542 50 0 JDAALO Cn1c2nc(CN(Cc3ccccc3)Cc3ccccc3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000004004996 194369070 /nfs/dbraw/zinc/36/90/70/194369070.db2.gz MSPBRFASPODJCD-UHFFFAOYSA-N 1 2 488.592 1.958 50 0 JDAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](C)C4)cc2)C[C@H](C)O1 ZINC000004177722 194382983 /nfs/dbraw/zinc/38/29/83/194382983.db2.gz VGKHOORPLZDJIR-OKILXGFUSA-N 1 2 492.623 1.885 50 0 JDAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](C)C4)cc2)C[C@H](C)O1 ZINC000004177722 194382986 /nfs/dbraw/zinc/38/29/86/194382986.db2.gz VGKHOORPLZDJIR-OKILXGFUSA-N 1 2 492.623 1.885 50 0 JDAALO O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000009882647 195010720 /nfs/dbraw/zinc/01/07/20/195010720.db2.gz DMYLJCHFANRPHO-UHFFFAOYSA-N 1 2 485.566 1.513 50 0 JDAALO C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012601514 195046831 /nfs/dbraw/zinc/04/68/31/195046831.db2.gz APEFEMDXWIWUBL-WMZHIEFXSA-N 1 2 492.667 1.633 50 0 JDAALO O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000012749184 195104390 /nfs/dbraw/zinc/10/43/90/195104390.db2.gz KUZVHLQPTDVGQQ-JXMROGBWSA-N 1 2 486.594 1.538 50 0 JDAALO O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000012773461 195119327 /nfs/dbraw/zinc/11/93/27/195119327.db2.gz GXRLWXIYVTYCBB-UHFFFAOYSA-N 1 2 499.593 1.495 50 0 JDAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000012782685 195125421 /nfs/dbraw/zinc/12/54/21/195125421.db2.gz QPVVKWLOLPHQHJ-MRXNPFEDSA-N 1 2 487.607 1.805 50 0 JDAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000012782685 195125424 /nfs/dbraw/zinc/12/54/24/195125424.db2.gz QPVVKWLOLPHQHJ-MRXNPFEDSA-N 1 2 487.607 1.805 50 0 JDAALO CC(C)(C)c1ccccc1OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 ZINC000012893707 195174326 /nfs/dbraw/zinc/17/43/26/195174326.db2.gz LRIXRJJDUCPNKD-LJQANCHMSA-N 1 2 475.611 1.829 50 0 JDAALO CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCC[NH+]4CCOCC4)c3c2)CC1 ZINC000020682216 195204088 /nfs/dbraw/zinc/20/40/88/195204088.db2.gz AALYNGZKRVOPIO-UHFFFAOYSA-N 1 2 462.572 1.011 50 0 JDAALO COc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)NS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000020766034 195221436 /nfs/dbraw/zinc/22/14/36/195221436.db2.gz CMSMDSSGHBCUKH-QFIPXVFZSA-N 1 2 477.583 1.562 50 0 JDAALO COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)[C@H](C)[NH+]1CCOCC1)CC2 ZINC000020773915 195223660 /nfs/dbraw/zinc/22/36/60/195223660.db2.gz HKQQBUGPUNLMCR-KRWDZBQOSA-N 1 2 489.594 1.423 50 0 JDAALO Cc1cc(S(=O)(=O)N(C)CCn2cc(C(=O)N3CC[NH+](C)CC3)nn2)c(C)cc1Cl ZINC000020917488 195246651 /nfs/dbraw/zinc/24/66/51/195246651.db2.gz JRJWAMNDEMIXHI-UHFFFAOYSA-N 1 2 454.984 1.257 50 0 JDAALO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@H+](Cc1ccc(OC)cc1F)CC2 ZINC000020916719 195246671 /nfs/dbraw/zinc/24/66/71/195246671.db2.gz KJZZJQIECXUTGH-UHFFFAOYSA-N 1 2 487.528 1.842 50 0 JDAALO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@@H+](Cc1ccc(OC)cc1F)CC2 ZINC000020916719 195246675 /nfs/dbraw/zinc/24/66/75/195246675.db2.gz KJZZJQIECXUTGH-UHFFFAOYSA-N 1 2 487.528 1.842 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)[C@H](C)[NH+]1CCOCC1)CC2 ZINC000020919497 195247067 /nfs/dbraw/zinc/24/70/67/195247067.db2.gz QQGRFMSQLYCPAS-IBGZPJMESA-N 1 2 494.592 1.161 50 0 JDAALO O=C([C@@H]1COc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2O1)N1CCOCC1 ZINC000020989733 195261875 /nfs/dbraw/zinc/26/18/75/195261875.db2.gz NZNWEPJNZYKNAM-QHCPKHFHSA-N 1 2 487.578 1.192 50 0 JDAALO Cn1c(=O)c(C(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O ZINC000021486409 195302759 /nfs/dbraw/zinc/30/27/59/195302759.db2.gz KBASEGRHVHHHAW-MDWZMJQESA-N 1 2 473.577 1.691 50 0 JDAALO CC[NH+]1CCN(C(=O)c2ccc(Cn3nc(N4CCN(c5ccccc5)CC4)ccc3=O)o2)CC1 ZINC000021533455 195310237 /nfs/dbraw/zinc/31/02/37/195310237.db2.gz PGXAXFQFIOHHBE-UHFFFAOYSA-N 1 2 476.581 1.989 50 0 JDAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000057999667 195361547 /nfs/dbraw/zinc/36/15/47/195361547.db2.gz UOFJYRPBAYPMBF-SFHVURJKSA-N 1 2 474.583 1.562 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCN(c3cnccn3)CC2)CC1)Nc1ccccc1Cl ZINC000058005004 195361887 /nfs/dbraw/zinc/36/18/87/195361887.db2.gz IHHJVMJVFMGIMZ-UHFFFAOYSA-N 1 2 457.966 1.035 50 0 JDAALO O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000058011410 195362137 /nfs/dbraw/zinc/36/21/37/195362137.db2.gz JDGMGNRCTORTGX-UHFFFAOYSA-N 1 2 479.556 1.585 50 0 JDAALO Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000058136943 195366447 /nfs/dbraw/zinc/36/64/47/195366447.db2.gz HCFOZRZLRLHCTD-UHFFFAOYSA-N 1 2 463.579 1.501 50 0 JDAALO COc1ccccc1N1CC[NH+](CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1 ZINC000058159713 195368420 /nfs/dbraw/zinc/36/84/20/195368420.db2.gz YUQFTBSYFKHSPD-UHFFFAOYSA-N 1 2 486.617 1.595 50 0 JDAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1 ZINC000036083185 519462548 /nfs/dbraw/zinc/46/25/48/519462548.db2.gz MOFGMUGJYRGQGK-UHFFFAOYSA-N 1 2 484.576 1.502 50 0 JDAALO CC(C)CC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)NCC[NH+](C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260713 519606969 /nfs/dbraw/zinc/60/69/69/519606969.db2.gz QFIZAVLBEDZRKJ-UHFFFAOYSA-N 1 2 484.601 1.717 50 0 JDAALO CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)C[NH+]1CCN(c2ncccn2)CC1 ZINC000036075072 519759784 /nfs/dbraw/zinc/75/97/84/519759784.db2.gz RSGCRDWFUOFDES-UHFFFAOYSA-N 1 2 463.494 1.610 50 0 JDAALO CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc[nH+]3)CC1)C(=O)CO2 ZINC000035377081 520556166 /nfs/dbraw/zinc/55/61/66/520556166.db2.gz ZPFVJUZDCAETKJ-UHFFFAOYSA-N 1 2 451.527 1.638 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2c1 ZINC000016638121 520809811 /nfs/dbraw/zinc/80/98/11/520809811.db2.gz HPIDPWSMBYNNOA-UHFFFAOYSA-N 1 2 469.567 1.916 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035483972 520815137 /nfs/dbraw/zinc/81/51/37/520815137.db2.gz WBCBEIYPZPNCDP-UHFFFAOYSA-N 1 2 485.614 1.986 50 0 JDAALO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1c(F)cccc1F)CC2 ZINC000020363332 521779423 /nfs/dbraw/zinc/77/94/23/521779423.db2.gz JXUGJFWCFYJHHY-OAHLLOKOSA-N 1 2 475.492 1.829 50 0 JDAALO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@@H+](Cc1c(F)cccc1F)CC2 ZINC000020363332 521779428 /nfs/dbraw/zinc/77/94/28/521779428.db2.gz JXUGJFWCFYJHHY-OAHLLOKOSA-N 1 2 475.492 1.829 50 0 JDAALO CN(C)S(=O)(=O)N(CC(=O)NCC[NH+]1CCN(c2ccccc2F)CC1)c1ccccc1 ZINC000033269424 521955123 /nfs/dbraw/zinc/95/51/23/521955123.db2.gz SWLCXJAVYGKJJP-UHFFFAOYSA-N 1 2 463.579 1.377 50 0 JDAALO CN(CC(=O)N1CCN(c2cccc[nH+]2)CC1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C ZINC000020487073 522442365 /nfs/dbraw/zinc/44/23/65/522442365.db2.gz FXEQEDDHULZKML-UHFFFAOYSA-N 1 2 471.583 1.305 50 0 JDAALO COCc1ccc(C[N@H+]2CCc3c(C(=O)N4CCCC[C@H]4C(=O)OC)c(OC)cc(=O)n3CC2)o1 ZINC000014987212 522975950 /nfs/dbraw/zinc/97/59/50/522975950.db2.gz KJWRHNRJKVYNJN-FQEVSTJZSA-N 1 2 487.553 1.822 50 0 JDAALO COCc1ccc(C[N@@H+]2CCc3c(C(=O)N4CCCC[C@H]4C(=O)OC)c(OC)cc(=O)n3CC2)o1 ZINC000014987212 522975958 /nfs/dbraw/zinc/97/59/58/522975958.db2.gz KJWRHNRJKVYNJN-FQEVSTJZSA-N 1 2 487.553 1.822 50 0 JDAALO COC(=O)CC[N@@H+]1CCc2c(c(C(=O)N3CCC[C@@H](O)C3)nn2Cc2cccc(OC)c2)C1 ZINC000014750229 523085500 /nfs/dbraw/zinc/08/55/00/523085500.db2.gz AYNOLHCQZSASCL-GOSISDBHSA-N 1 2 456.543 1.458 50 0 JDAALO COC(=O)CC[N@H+]1CCc2c(c(C(=O)N3CCC[C@@H](O)C3)nn2Cc2cccc(OC)c2)C1 ZINC000014750229 523085514 /nfs/dbraw/zinc/08/55/14/523085514.db2.gz AYNOLHCQZSASCL-GOSISDBHSA-N 1 2 456.543 1.458 50 0 JDAALO COC(=O)CC[N@@H+]1CCc2c(c(C(=O)N3CCC[C@H](O)C3)nn2Cc2cccc(OC)c2)C1 ZINC000014750231 523086419 /nfs/dbraw/zinc/08/64/19/523086419.db2.gz AYNOLHCQZSASCL-SFHVURJKSA-N 1 2 456.543 1.458 50 0 JDAALO COC(=O)CC[N@H+]1CCc2c(c(C(=O)N3CCC[C@H](O)C3)nn2Cc2cccc(OC)c2)C1 ZINC000014750231 523086429 /nfs/dbraw/zinc/08/64/29/523086429.db2.gz AYNOLHCQZSASCL-SFHVURJKSA-N 1 2 456.543 1.458 50 0 JDAALO CN(Cc1[nH]nc2c1CCCC2)C(=O)COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1 ZINC000012246055 523544426 /nfs/dbraw/zinc/54/44/26/523544426.db2.gz JCOTUQSVPVIFJD-UHFFFAOYSA-N 1 2 462.558 1.838 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 ZINC000036092219 523915013 /nfs/dbraw/zinc/91/50/13/523915013.db2.gz HRHNXXOUFGHATI-UHFFFAOYSA-N 1 2 492.623 1.660 50 0 JDAALO CN1CC[NH+]([C@@H](CNC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2cccs2)CC1 ZINC000048324739 523918902 /nfs/dbraw/zinc/91/89/02/523918902.db2.gz SACNHRWNTBFGJQ-CYFREDJKSA-N 1 2 467.595 1.546 50 0 JDAALO COCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000033034089 523924348 /nfs/dbraw/zinc/92/43/48/523924348.db2.gz SCHWEAHBNGZPMM-UHFFFAOYSA-N 1 2 478.571 1.290 50 0 JDAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3c4ccccc4n(C)c(=O)c3=O)CC2)c(OC)c1OC ZINC000033068436 524031067 /nfs/dbraw/zinc/03/10/67/524031067.db2.gz ZSXXTFPDQKKDIY-UHFFFAOYSA-N 1 2 482.537 1.070 50 0 JDAALO C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000022800244 524257986 /nfs/dbraw/zinc/25/79/86/524257986.db2.gz XINZRIOSWTZVOO-SFHVURJKSA-N 1 2 482.610 1.737 50 0 JDAALO COc1ccccc1-n1cc(C[N@@H+]2CCN3C(=O)[C@H]([C@@H](C)OCc4ccccc4)NC(=O)[C@H]3C2)cn1 ZINC000014744618 524303554 /nfs/dbraw/zinc/30/35/54/524303554.db2.gz NWQRUERRMAKIFV-NIDLKEISSA-N 1 2 489.576 1.997 50 0 JDAALO COc1ccccc1-n1cc(C[N@H+]2CCN3C(=O)[C@H]([C@@H](C)OCc4ccccc4)NC(=O)[C@H]3C2)cn1 ZINC000014744618 524303563 /nfs/dbraw/zinc/30/35/63/524303563.db2.gz NWQRUERRMAKIFV-NIDLKEISSA-N 1 2 489.576 1.997 50 0 JDAALO Cc1cccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3ccc(Cl)cc3)c2=O)c1 ZINC000036085723 524488951 /nfs/dbraw/zinc/48/89/51/524488951.db2.gz UPDDVESVJQQEGZ-UHFFFAOYSA-N 1 2 483.956 1.466 50 0 JDAALO COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1 ZINC000022799677 524646571 /nfs/dbraw/zinc/64/65/71/524646571.db2.gz WWKPYKLRCQROEQ-UHFFFAOYSA-N 1 2 495.580 1.362 50 0 JDAALO Cc1ccc(Cn2c(=O)c(N3CCC[C@H](C(=O)NCC[NH+]4CCOCC4)C3)nc3cccnc32)cc1 ZINC000033259719 524763184 /nfs/dbraw/zinc/76/31/84/524763184.db2.gz VKHVVVFBPGSUEI-QFIPXVFZSA-N 1 2 490.608 1.813 50 0 JDAALO COc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c2nccn2C)cc1 ZINC000016472958 525200654 /nfs/dbraw/zinc/20/06/54/525200654.db2.gz XGEYHRCNXYMHEL-JOCHJYFZSA-N 1 2 483.594 1.884 50 0 JDAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)C1 ZINC000022797998 525203209 /nfs/dbraw/zinc/20/32/09/525203209.db2.gz NVEJFIGEHSCYFP-HZPDHXFCSA-N 1 2 461.632 1.396 50 0 JDAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022800226 525827454 /nfs/dbraw/zinc/82/74/54/525827454.db2.gz LDLBJRQBDSATPY-SANMLTNESA-N 1 2 493.564 1.507 50 0 JDAALO Cc1c(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)n(-c2ccccc2)n1C ZINC000022788503 525833979 /nfs/dbraw/zinc/83/39/79/525833979.db2.gz NREVEZQEBDLPEL-UHFFFAOYSA-N 1 2 463.538 1.969 50 0 JDAALO CSc1nc2nc(C)c(CCC(=O)N3CC[NH+](CC(=O)N4CCCCC4)CC3)c(C)n2n1 ZINC000022467293 526218667 /nfs/dbraw/zinc/21/86/67/526218667.db2.gz VGCYBDVQDGFRHL-UHFFFAOYSA-N 1 2 459.620 1.552 50 0 JDAALO O=C(C1CCN(c2nn3c(nc4c(c3=O)CCCC4)s2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021664145 526307968 /nfs/dbraw/zinc/30/79/68/526307968.db2.gz ZESBTUJRJNHFEB-UHFFFAOYSA-N 1 2 479.610 1.990 50 0 JDAALO O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(-c3cc[nH]n3)o2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033262237 526469145 /nfs/dbraw/zinc/46/91/45/526469145.db2.gz PKDXOMIHPHGZIQ-QGZVFWFLSA-N 1 2 470.555 1.814 50 0 JDAALO O=C(C[NH+]1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1)N1CCCC1 ZINC000036437902 526762035 /nfs/dbraw/zinc/76/20/35/526762035.db2.gz UAVSYXWKQFHUBF-UHFFFAOYSA-N 1 2 484.622 1.644 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000022804719 526769983 /nfs/dbraw/zinc/76/99/83/526769983.db2.gz CYIJIVVGKRCZKB-HSZRJFAPSA-N 1 2 460.575 1.569 50 0 JDAALO O=C(C[NH+]1CCN(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CC1)NC1CC1 ZINC000022928384 526772431 /nfs/dbraw/zinc/77/24/31/526772431.db2.gz BWBJKDASIFFORJ-SANMLTNESA-N 1 2 461.566 1.530 50 0 JDAALO O=C1COc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4)CC3)c(Cl)cc2N1 ZINC000021650788 527014087 /nfs/dbraw/zinc/01/40/87/527014087.db2.gz BFNMTBALZHIXHH-UHFFFAOYSA-N 1 2 450.948 1.771 50 0 JDAALO Cn1c(=O)c(N2CCC[C@@H](C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)C2)nc2cccnc21 ZINC000033259608 527023080 /nfs/dbraw/zinc/02/30/80/527023080.db2.gz CWKCYUFDZOPSBL-LJQANCHMSA-N 1 2 493.587 1.622 50 0 JDAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1ccc2c(c1)OCCO2 ZINC000022909106 527053470 /nfs/dbraw/zinc/05/34/70/527053470.db2.gz LDOMNBCEZSXNGM-UHFFFAOYSA-N 1 2 486.594 1.956 50 0 JDAALO Cn1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)n(C)c1=O ZINC000022610836 527284946 /nfs/dbraw/zinc/28/49/46/527284946.db2.gz WRMGIPGUNWQQJZ-UHFFFAOYSA-N 1 2 454.552 1.180 50 0 JDAALO O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000021751381 527466917 /nfs/dbraw/zinc/46/69/17/527466917.db2.gz DFAPWOQBCBJXFR-UHFFFAOYSA-N 1 2 464.551 1.974 50 0 JDAALO Cc1nn(-c2cc(N3CCOCC3)ncn2)c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035482511 527518959 /nfs/dbraw/zinc/51/89/59/527518959.db2.gz JCQLHKOBDFPOBR-UHFFFAOYSA-N 1 2 476.585 1.792 50 0 JDAALO Cn1nc(C(=O)NCC[NH+]2CCOCC2)c2c1CCN(C(=O)c1cc(-c3ccccc3)on1)C2 ZINC000014743377 527544458 /nfs/dbraw/zinc/54/44/58/527544458.db2.gz CAFBSQLHEYOMBU-UHFFFAOYSA-N 1 2 464.526 1.336 50 0 JDAALO CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CC[NH+](CCOc3ccc(Cl)cc3)CC1)C2=O ZINC000096310222 535268088 /nfs/dbraw/zinc/26/80/88/535268088.db2.gz UEYBCIFSONRKKU-UHFFFAOYSA-N 1 2 477.993 1.868 50 0 JDAALO O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000002688612 554284451 /nfs/dbraw/zinc/28/44/51/554284451.db2.gz XWYPWHYWDQRTQZ-QZTJIDSGSA-N 1 2 457.581 1.724 50 0 JDAALO CC[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(=O)NC)C1 ZINC000002725190 554311475 /nfs/dbraw/zinc/31/14/75/554311475.db2.gz GGBOTMXVGKYWIJ-UHFFFAOYSA-N 1 2 492.623 1.759 50 0 JDAALO CC[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(=O)NC)C1 ZINC000002725190 554311478 /nfs/dbraw/zinc/31/14/78/554311478.db2.gz GGBOTMXVGKYWIJ-UHFFFAOYSA-N 1 2 492.623 1.759 50 0 JDAALO Cn1c2nc(N3CCN(c4cccc[nH+]4)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000009144948 554936916 /nfs/dbraw/zinc/93/69/16/554936916.db2.gz TXUZGMPZPNERNW-UHFFFAOYSA-N 1 2 465.945 1.857 50 0 JDAALO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)Cc1ccco1 ZINC000009220976 554990125 /nfs/dbraw/zinc/99/01/25/554990125.db2.gz IBFBFTTWVGHGTK-UHFFFAOYSA-N 1 2 478.571 1.208 50 0 JDAALO C[N@@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)Cc1ccco1 ZINC000009220976 554990131 /nfs/dbraw/zinc/99/01/31/554990131.db2.gz IBFBFTTWVGHGTK-UHFFFAOYSA-N 1 2 478.571 1.208 50 0 JDAALO O=C(C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(C(=O)c2cccs2)CC1 ZINC000009385884 555148898 /nfs/dbraw/zinc/14/88/98/555148898.db2.gz BOPGCYCOUUGBNS-UHFFFAOYSA-N 1 2 494.614 1.568 50 0 JDAALO O=C(C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(C(=O)c2cccs2)CC1 ZINC000009385884 555148904 /nfs/dbraw/zinc/14/89/04/555148904.db2.gz BOPGCYCOUUGBNS-UHFFFAOYSA-N 1 2 494.614 1.568 50 0 JDAALO Cc1cc2c(cc1S(=O)(=O)NCCC[NH+]1CCN(c3ccccc3F)CC1)OCC(=O)N2 ZINC000009407002 555168039 /nfs/dbraw/zinc/16/80/39/555168039.db2.gz GQQBMFHANJFXRK-UHFFFAOYSA-N 1 2 462.547 1.956 50 0 JDAALO CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C[C@@H](C(=O)N1CCOCC1)n1cc[nH+]c1 ZINC000009467807 555245737 /nfs/dbraw/zinc/24/57/37/555245737.db2.gz GWCNHWBSJDKTON-KRWDZBQOSA-N 1 2 483.447 1.669 50 0 JDAALO O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O)Nc1ccccc1 ZINC000013145854 555343733 /nfs/dbraw/zinc/34/37/33/555343733.db2.gz GYNQUIHUBCJOLS-UHFFFAOYSA-N 1 2 451.479 1.800 50 0 JDAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O ZINC000009575900 555372359 /nfs/dbraw/zinc/37/23/59/555372359.db2.gz XVGMTSMMDHBZHA-VWLOTQADSA-N 1 2 493.520 1.564 50 0 JDAALO O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009579498 555383273 /nfs/dbraw/zinc/38/32/73/555383273.db2.gz ZXDBHDKIGSETGB-UHFFFAOYSA-N 1 2 479.610 1.999 50 0 JDAALO CN(C)S(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 ZINC000013483795 555403522 /nfs/dbraw/zinc/40/35/22/555403522.db2.gz MXHXUACPQUWNOT-UHFFFAOYSA-N 1 2 460.556 1.373 50 0 JDAALO COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5cccc[nH+]5)CC4)nc(C)n3n2)cc1 ZINC000009727898 555461944 /nfs/dbraw/zinc/46/19/44/555461944.db2.gz FGHZUSFXKMNCTB-UHFFFAOYSA-N 1 2 459.510 1.619 50 0 JDAALO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009741160 555472458 /nfs/dbraw/zinc/47/24/58/555472458.db2.gz GBAWVYQVUYDXJS-QFIPXVFZSA-N 1 2 483.594 1.493 50 0 JDAALO CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCc2c[nH+]c[nH]2)c(=O)c2cc3c(cc21)OCO3 ZINC000013551871 555492318 /nfs/dbraw/zinc/49/23/18/555492318.db2.gz BREJNBMKPBXERM-SFHVURJKSA-N 1 2 467.526 1.977 50 0 biogenic JDAALO CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCc2c[nH]c[nH+]2)c(=O)c2cc3c(cc21)OCO3 ZINC000013551871 555492320 /nfs/dbraw/zinc/49/23/20/555492320.db2.gz BREJNBMKPBXERM-SFHVURJKSA-N 1 2 467.526 1.977 50 0 biogenic JDAALO CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCOCC3)C2)cc1Cl ZINC000013567131 555504191 /nfs/dbraw/zinc/50/41/91/555504191.db2.gz CVFJMZSIJPIWIJ-INIZCTEOSA-N 1 2 459.996 1.588 50 0 JDAALO O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000009789026 555506569 /nfs/dbraw/zinc/50/65/69/555506569.db2.gz KSLPEBJWJZRPQC-XMMPIXPASA-N 1 2 480.565 1.442 50 0 JDAALO Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CC[NH+](C)CC1 ZINC000019852308 555511519 /nfs/dbraw/zinc/51/15/19/555511519.db2.gz FIZBKIIFHWVAGO-UHFFFAOYSA-N 1 2 471.414 1.961 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 ZINC000009828858 555526895 /nfs/dbraw/zinc/52/68/95/555526895.db2.gz ZLNCLTWQSNLMKN-OAQYLSRUSA-N 1 2 450.543 1.662 50 0 JDAALO CCn1cc(C(=O)NCC(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c2cc3c(cc21)OCO3 ZINC000013624710 555538497 /nfs/dbraw/zinc/53/84/97/555538497.db2.gz NAMUGAVYPSUMSJ-UHFFFAOYSA-N 1 2 463.494 1.224 50 0 JDAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1 ZINC000013686179 555579694 /nfs/dbraw/zinc/57/96/94/555579694.db2.gz BGMXTAFXDDNSTA-OAQYLSRUSA-N 1 2 469.973 1.818 50 0 JDAALO Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013691303 555585461 /nfs/dbraw/zinc/58/54/61/555585461.db2.gz KBLTZXJNQSWXHA-MRXNPFEDSA-N 1 2 464.569 1.213 50 0 JDAALO COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013723796 555599456 /nfs/dbraw/zinc/59/94/56/555599456.db2.gz PZQNQCRIYKPIDZ-UHFFFAOYSA-N 1 2 494.595 1.304 50 0 JDAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000010043183 555607198 /nfs/dbraw/zinc/60/71/98/555607198.db2.gz GMYSMJJXAPOOPE-MRXNPFEDSA-N 1 2 472.633 1.202 50 0 JDAALO Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4ccccc4Cl)CC3)C2)cn1 ZINC000020045130 555615957 /nfs/dbraw/zinc/61/59/57/555615957.db2.gz OCIFPXFJCYMKIM-SFHVURJKSA-N 1 2 466.007 1.819 50 0 JDAALO O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000010228453 555655262 /nfs/dbraw/zinc/65/52/62/555655262.db2.gz SWNRUACYQVLHOU-UHFFFAOYSA-N 1 2 461.563 1.266 50 0 JDAALO COc1cccc(CNC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCCC3)c1 ZINC000010255218 555663053 /nfs/dbraw/zinc/66/30/53/555663053.db2.gz NPQCFJOYTAWVAH-UHFFFAOYSA-N 1 2 457.600 1.423 50 0 JDAALO Cc1cc(N2CCN(C(=O)CCc3c(C)nc(N4CCOCC4)[nH]c3=O)CC2)nc(C(C)C)[nH+]1 ZINC000010258244 555664170 /nfs/dbraw/zinc/66/41/70/555664170.db2.gz YEVJJEKHNOXNMK-UHFFFAOYSA-N 1 2 469.590 1.418 50 0 JDAALO COc1cc2c(cc1OC)[C@H]1[C@@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N1CC2 ZINC000020153389 555672366 /nfs/dbraw/zinc/67/23/66/555672366.db2.gz NNBDFQFKUCNJKQ-ZEQRLZLVSA-N 1 2 465.550 1.989 50 0 JDAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1 ZINC000014086243 555684134 /nfs/dbraw/zinc/68/41/34/555684134.db2.gz ZQKPLZVQDOGFHJ-SFHVURJKSA-N 1 2 463.629 1.708 50 0 JDAALO CCc1cccc(OC[C@@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010385300 555703371 /nfs/dbraw/zinc/70/33/71/555703371.db2.gz PEMYXQWPBIJJCY-KRWDZBQOSA-N 1 2 467.530 1.124 50 0 JDAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000014136540 555704156 /nfs/dbraw/zinc/70/41/56/555704156.db2.gz YZPCLTAEXHLOQO-UHFFFAOYSA-N 1 2 474.627 1.957 50 0 JDAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000014136540 555704162 /nfs/dbraw/zinc/70/41/62/555704162.db2.gz YZPCLTAEXHLOQO-UHFFFAOYSA-N 1 2 474.627 1.957 50 0 JDAALO C[C@]1(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)CCS(=O)(=O)C1 ZINC000014142104 555707573 /nfs/dbraw/zinc/70/75/73/555707573.db2.gz OPMCADTVEXEDGY-NRFANRHFSA-N 1 2 497.618 1.202 50 0 JDAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1ccc(-n2cncn2)cc1 ZINC000014168187 555720554 /nfs/dbraw/zinc/72/05/54/555720554.db2.gz XHKNZTYMTPEKGR-UHFFFAOYSA-N 1 2 470.555 1.520 50 0 JDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000014227837 555735750 /nfs/dbraw/zinc/73/57/50/555735750.db2.gz ZHSNXRSTGOFJJS-HXUWFJFHSA-N 1 2 451.523 1.959 50 0 JDAALO O=C(C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000014241994 555743469 /nfs/dbraw/zinc/74/34/69/555743469.db2.gz WYQKVUNRNHVFKX-ZWKOTPCHSA-N 1 2 462.641 1.807 50 0 JDAALO O=C(C[N@H+]1CCC[C@H](c2nc3ccccc3s2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000014241994 555743471 /nfs/dbraw/zinc/74/34/71/555743471.db2.gz WYQKVUNRNHVFKX-ZWKOTPCHSA-N 1 2 462.641 1.807 50 0 JDAALO COc1ccc(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCN(c3ncccn3)CC2)cc1OC ZINC000011665969 555795688 /nfs/dbraw/zinc/79/56/88/555795688.db2.gz AQPONURIOMERFK-UHFFFAOYSA-N 1 2 489.540 1.390 50 0 JDAALO O=C(CCc1nnc2ccc(N3CCCCC3)nn21)NCc1ccc(C[NH+]2CCOCC2)o1 ZINC000020530543 555797876 /nfs/dbraw/zinc/79/78/76/555797876.db2.gz DESKMQUGSXEMBW-UHFFFAOYSA-N 1 2 453.547 1.789 50 0 JDAALO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(CC(=O)c3ccccc3)c2c(=O)n(C)c1=O ZINC000020533187 555804481 /nfs/dbraw/zinc/80/44/81/555804481.db2.gz BFLNGCVHSAEQMZ-UHFFFAOYSA-N 1 2 486.576 1.634 50 0 JDAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1ccc(F)cc1 ZINC000014404521 555807177 /nfs/dbraw/zinc/80/71/77/555807177.db2.gz UUBQAESLTHSQSO-IBGZPJMESA-N 1 2 461.519 1.438 50 0 JDAALO Cc1c2c(nn1-c1ccc(C)cc1)c(=O)n(CCCC(=O)NCC[NH+]1CCOCC1)nc2C ZINC000020563864 555815999 /nfs/dbraw/zinc/81/59/99/555815999.db2.gz MVLDSKKWGJYMIV-UHFFFAOYSA-N 1 2 452.559 1.736 50 0 JDAALO COC(=O)c1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCC[N@H+]3Cc3ccccc3)CC2)cc1 ZINC000011821300 555831275 /nfs/dbraw/zinc/83/12/75/555831275.db2.gz GOSAOVNMBWEUES-JOCHJYFZSA-N 1 2 450.539 1.513 50 0 JDAALO COC(=O)c1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCC[N@@H+]3Cc3ccccc3)CC2)cc1 ZINC000011821300 555831277 /nfs/dbraw/zinc/83/12/77/555831277.db2.gz GOSAOVNMBWEUES-JOCHJYFZSA-N 1 2 450.539 1.513 50 0 JDAALO CC[NH+]1CCN(CCCNC(=O)CCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)CC1 ZINC000020644438 555846123 /nfs/dbraw/zinc/84/61/23/555846123.db2.gz APBFQGIPWZKJET-UHFFFAOYSA-N 1 2 461.588 1.712 50 0 JDAALO CCN1CC[NH+](CCCNC(=O)CCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)CC1 ZINC000020644438 555846126 /nfs/dbraw/zinc/84/61/26/555846126.db2.gz APBFQGIPWZKJET-UHFFFAOYSA-N 1 2 461.588 1.712 50 0 JDAALO CCCCN(C(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000021131098 555849919 /nfs/dbraw/zinc/84/99/19/555849919.db2.gz LKUBKCIJXQMWOL-UHFFFAOYSA-N 1 2 472.590 1.436 50 0 JDAALO Cc1cc(N2CCN([C@H](C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000015033119 555865407 /nfs/dbraw/zinc/86/54/07/555865407.db2.gz IHQIJLOJJSZVDJ-GOSISDBHSA-N 1 2 474.631 1.425 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2nn(CN3CC[NH+](CC(=O)NCC(C)C)CC3)c(=S)n2c1 ZINC000022194221 555883794 /nfs/dbraw/zinc/88/37/94/555883794.db2.gz IBHQMXXMKREGDJ-UHFFFAOYSA-N 1 2 497.691 1.243 50 0 JDAALO COc1ccc(OCC[NH+]2CCN(C(=O)CCc3c(C)nc(N4CCOCC4)[nH]c3=O)CC2)cc1 ZINC000022231440 555890003 /nfs/dbraw/zinc/89/00/03/555890003.db2.gz LGLFZJCUGXBIHY-UHFFFAOYSA-N 1 2 485.585 1.079 50 0 JDAALO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)[N@H+](Cc3ccc(C)cc3)C2)c1C(=O)OC ZINC000012037075 555890102 /nfs/dbraw/zinc/89/01/02/555890102.db2.gz KKKKHYOZUISCED-HKUYNNGSSA-N 1 2 481.509 1.885 50 0 JDAALO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)[N@@H+](Cc3ccc(C)cc3)C2)c1C(=O)OC ZINC000012037075 555890104 /nfs/dbraw/zinc/89/01/04/555890104.db2.gz KKKKHYOZUISCED-HKUYNNGSSA-N 1 2 481.509 1.885 50 0 JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCCCO)cc1)[N@H+](C)CC3)OCO2 ZINC000015414759 555906167 /nfs/dbraw/zinc/90/61/67/555906167.db2.gz LYHCKPLDIOWJFL-IBGZPJMESA-N 1 2 466.498 1.089 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCCCO)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414759 555906169 /nfs/dbraw/zinc/90/61/69/555906169.db2.gz LYHCKPLDIOWJFL-IBGZPJMESA-N 1 2 466.498 1.089 50 0 biogenic JDAALO COCCCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414818 555906618 /nfs/dbraw/zinc/90/66/18/555906618.db2.gz JLCVZEFCXNBQOM-FQEVSTJZSA-N 1 2 480.525 1.743 50 0 biogenic JDAALO COCCCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414818 555906621 /nfs/dbraw/zinc/90/66/21/555906621.db2.gz JLCVZEFCXNBQOM-FQEVSTJZSA-N 1 2 480.525 1.743 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCOCC1)[N@H+](C)CC3)OCO2 ZINC000015415054 555906942 /nfs/dbraw/zinc/90/69/42/555906942.db2.gz CRQPVNKLISKOGS-FQEVSTJZSA-N 1 2 478.509 1.449 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCOCC1)[N@@H+](C)CC3)OCO2 ZINC000015415054 555906944 /nfs/dbraw/zinc/90/69/44/555906944.db2.gz CRQPVNKLISKOGS-FQEVSTJZSA-N 1 2 478.509 1.449 50 0 biogenic JDAALO CCOC(=O)[C@H]1CCC[N@H+](Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)C1 ZINC000022287077 555917846 /nfs/dbraw/zinc/91/78/46/555917846.db2.gz RQXVJJUITPRIBA-KRWDZBQOSA-N 1 2 464.588 1.852 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@@H+](Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)C1 ZINC000022287077 555917849 /nfs/dbraw/zinc/91/78/49/555917849.db2.gz RQXVJJUITPRIBA-KRWDZBQOSA-N 1 2 464.588 1.852 50 0 JDAALO Cc1onc(-c2ccccc2)c1-c1nnc(CN2CC[NH+](CC(=O)N3CCOCC3)CC2)o1 ZINC000022309558 555919685 /nfs/dbraw/zinc/91/96/85/555919685.db2.gz NFHHWPOUOAEOKT-UHFFFAOYSA-N 1 2 452.515 1.676 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(C/C=C/c2ccccc2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022406699 555929572 /nfs/dbraw/zinc/92/95/72/555929572.db2.gz OEBURFCGUUYEHB-JXMROGBWSA-N 1 2 462.554 1.812 50 0 JDAALO CN1C(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=CC(c2ccco2)=NS1(=O)=O ZINC000015673651 555932868 /nfs/dbraw/zinc/93/28/68/555932868.db2.gz RNHGTLGPVNOVNA-UHFFFAOYSA-N 1 2 458.496 1.216 50 0 JDAALO COc1ccc(F)c(C[C@]2(CCC(=O)N3CCN(Cc4[nH+]ccn4C)CC3)CCC(=O)N2)c1 ZINC000012240683 555945309 /nfs/dbraw/zinc/94/53/09/555945309.db2.gz FOYPGCVZOLWAIV-XMMPIXPASA-N 1 2 457.550 1.884 50 0 JDAALO CCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2 ZINC000022908871 555965549 /nfs/dbraw/zinc/96/55/49/555965549.db2.gz IRQRMRNUKCLRSC-UHFFFAOYSA-N 1 2 486.594 1.972 50 0 JDAALO NS(=O)(=O)c1cc(Cl)c(NC(=O)CN2CC[NH+](CC(=O)N3CCCCC3)CC2)c(Cl)c1 ZINC000022914399 555969533 /nfs/dbraw/zinc/96/95/33/555969533.db2.gz HNGSZJIIJONOSM-UHFFFAOYSA-N 1 2 492.429 1.209 50 0 JDAALO O=C([C@H](c1ccccc1)[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCOCC1 ZINC000022916416 555970190 /nfs/dbraw/zinc/97/01/90/555970190.db2.gz GHKFYRYFYAACSY-NRFANRHFSA-N 1 2 453.568 1.474 50 0 JDAALO O=C([C@@H](c1ccccc1)[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCOCC1 ZINC000022916421 555970317 /nfs/dbraw/zinc/97/03/17/555970317.db2.gz GHKFYRYFYAACSY-OAQYLSRUSA-N 1 2 453.568 1.474 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000022919605 555973328 /nfs/dbraw/zinc/97/33/28/555973328.db2.gz LZKYXQVGYNNTSU-UHFFFAOYSA-N 1 2 488.592 1.954 50 0 JDAALO O=C1C[C@@H](N2CCC[N@@H+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 ZINC000022920399 555974221 /nfs/dbraw/zinc/97/42/21/555974221.db2.gz UEMSFHCSFQKZKZ-OYRHEFFESA-N 1 2 482.487 1.937 50 0 JDAALO O=C1C[C@@H](N2CCC[N@H+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 ZINC000022920399 555974225 /nfs/dbraw/zinc/97/42/25/555974225.db2.gz UEMSFHCSFQKZKZ-OYRHEFFESA-N 1 2 482.487 1.937 50 0 JDAALO O=C1C[C@@H]([N@@H+]2CCCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 ZINC000022920399 555974230 /nfs/dbraw/zinc/97/42/30/555974230.db2.gz UEMSFHCSFQKZKZ-OYRHEFFESA-N 1 2 482.487 1.937 50 0 JDAALO O=C1C[C@@H]([N@H+]2CCCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 ZINC000022920399 555974234 /nfs/dbraw/zinc/97/42/34/555974234.db2.gz UEMSFHCSFQKZKZ-OYRHEFFESA-N 1 2 482.487 1.937 50 0 JDAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)N1CCN(c3cccc[nH+]3)CC1)c2=O ZINC000012415875 555977468 /nfs/dbraw/zinc/97/74/68/555977468.db2.gz RFXWYBCCFVMPEC-UHFFFAOYSA-N 1 2 453.524 1.606 50 0 JDAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022928510 555979343 /nfs/dbraw/zinc/97/93/43/555979343.db2.gz ZSMDFMGCDXPSBC-FQEVSTJZSA-N 1 2 491.658 1.428 50 0 JDAALO O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000015734663 555980434 /nfs/dbraw/zinc/98/04/34/555980434.db2.gz YXMYEZPWSSNLGA-UHFFFAOYSA-N 1 2 482.006 1.544 50 0 JDAALO C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000022931287 555984518 /nfs/dbraw/zinc/98/45/18/555984518.db2.gz DGXOKGNOXAARCZ-CYBMUJFWSA-N 1 2 453.465 1.275 50 0 JDAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996703 555996700 /nfs/dbraw/zinc/99/67/00/555996700.db2.gz VHIFHWZJBWXYQG-UHFFFAOYSA-N 1 2 474.539 1.721 50 0 JDAALO CN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1nnc(N2CCCC2=O)s1 ZINC000015777270 555996936 /nfs/dbraw/zinc/99/69/36/555996936.db2.gz ZKKYZCFGOBGHPJ-UHFFFAOYSA-N 1 2 458.544 1.174 50 0 JDAALO COc1cc(C(=O)NCC(=O)NC[C@H](c2ccccc2)[NH+]2CCOCC2)cc(OC)c1OC ZINC000023099871 556008152 /nfs/dbraw/zinc/00/81/52/556008152.db2.gz FZXIOHUTGCIFQI-LJQANCHMSA-N 1 2 457.527 1.632 50 0 JDAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccc2c(c1)OCO2 ZINC000015823687 556012366 /nfs/dbraw/zinc/01/23/66/556012366.db2.gz FSMLUAJLBOFRMF-UHFFFAOYSA-N 1 2 458.540 1.524 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)NCCc3ccc(F)cc3)nc2)CC1 ZINC000012543461 556019454 /nfs/dbraw/zinc/01/94/54/556019454.db2.gz NSNRMEZWAMZICM-UHFFFAOYSA-N 1 2 452.577 1.608 50 0 JDAALO C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CC[NH+]([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000023254041 556035291 /nfs/dbraw/zinc/03/52/91/556035291.db2.gz WKDJJUBPLXCEHT-ROUUACIJSA-N 1 2 496.564 1.471 50 0 JDAALO Cn1c(=O)c(C(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c(N)n(Cc2ccccc2)c1=O ZINC000023303211 556039418 /nfs/dbraw/zinc/03/94/18/556039418.db2.gz MTCGWLLCUBJSSS-UHFFFAOYSA-N 1 2 489.576 1.113 50 0 JDAALO O=C(CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)N1CCOC1=O ZINC000012554736 556039520 /nfs/dbraw/zinc/03/95/20/556039520.db2.gz WRGZACSMQDMSJL-UHFFFAOYSA-N 1 2 476.580 1.659 50 0 JDAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000012567619 556067088 /nfs/dbraw/zinc/06/70/88/556067088.db2.gz KCBJBRDLTIBIQF-QGZVFWFLSA-N 1 2 486.598 1.218 50 0 JDAALO O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012569276 556071353 /nfs/dbraw/zinc/07/13/53/556071353.db2.gz OLQZWACKKAJNKM-XBXARRHUSA-N 1 2 499.589 1.794 50 0 JDAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000023463212 556073212 /nfs/dbraw/zinc/07/32/12/556073212.db2.gz URDQQBQKXOSPRJ-UHFFFAOYSA-N 1 2 463.951 1.034 50 0 JDAALO COc1ccc(-c2nc(C[S@](=O)CC(=O)NCCC[NH+]3CCOCC3)c(C)o2)cc1OC ZINC000015944359 556080873 /nfs/dbraw/zinc/08/08/73/556080873.db2.gz CHNWASGVRKFTMH-JGCGQSQUSA-N 1 2 465.572 1.754 50 0 JDAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O ZINC000023701590 556084221 /nfs/dbraw/zinc/08/42/21/556084221.db2.gz SNZPQELDGKLWFT-VWLOTQADSA-N 1 2 469.586 1.990 50 0 JDAALO COc1cc(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)ccc1OCC(=O)N1CCOCC1 ZINC000023818934 556089720 /nfs/dbraw/zinc/08/97/20/556089720.db2.gz PBMDKYLINHSZAY-UHFFFAOYSA-N 1 2 483.565 1.770 50 0 JDAALO O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023818342 556089743 /nfs/dbraw/zinc/08/97/43/556089743.db2.gz KPOAUOPBFOCVRF-UHFFFAOYSA-N 1 2 460.534 1.338 50 0 JDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000023866620 556095168 /nfs/dbraw/zinc/09/51/68/556095168.db2.gz HWBONIRRGAXTDN-JOCHJYFZSA-N 1 2 473.595 1.906 50 0 JDAALO COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000023873032 556096213 /nfs/dbraw/zinc/09/62/13/556096213.db2.gz BJAISSDWRKYDEK-UHFFFAOYSA-N 1 2 481.640 1.990 50 0 JDAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)C(=O)N1CCNC1=O ZINC000023873139 556096606 /nfs/dbraw/zinc/09/66/06/556096606.db2.gz JTAHOMJTCFSZKH-QGZVFWFLSA-N 1 2 489.623 1.621 50 0 JDAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)CC2)cc1 ZINC000023907874 556099604 /nfs/dbraw/zinc/09/96/04/556099604.db2.gz KZMFSVREIFNJPL-UHFFFAOYSA-N 1 2 481.582 1.908 50 0 JDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023935144 556101650 /nfs/dbraw/zinc/10/16/50/556101650.db2.gz QRLBBSYXVUBYNM-UHFFFAOYSA-N 1 2 495.565 1.628 50 0 JDAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1cnn(-c2ccccc2)n1 ZINC000023990240 556114769 /nfs/dbraw/zinc/11/47/69/556114769.db2.gz LBRORMIIKWZXLF-UHFFFAOYSA-N 1 2 470.555 1.520 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)N[C@H]3CCOc4ccccc43)nc2)CC1 ZINC000024171830 556124722 /nfs/dbraw/zinc/12/47/22/556124722.db2.gz RRESDGANTXJHMF-SFHVURJKSA-N 1 2 462.597 1.750 50 0 JDAALO COc1cccc([C@@H](NS(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)c2[nH+]ccn2C)c1 ZINC000024709460 556146232 /nfs/dbraw/zinc/14/62/32/556146232.db2.gz ZIZRVERXBFPDJA-HXUWFJFHSA-N 1 2 496.586 1.897 50 0 JDAALO CN(CCS(=O)(=O)NCc1ccccc1C[NH+]1CCOCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000024706615 556146241 /nfs/dbraw/zinc/14/62/41/556146241.db2.gz HAIOSJZBDBNARE-UHFFFAOYSA-N 1 2 485.603 1.398 50 0 JDAALO O=C(CN1CCN(C(=O)NCC[NH+]2CCOCC2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000012976928 556169651 /nfs/dbraw/zinc/16/96/51/556169651.db2.gz UKNCFUSCYPXNFW-UHFFFAOYSA-N 1 2 477.915 1.957 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC[C@@H](c3ccc(F)cc3)N3CCOCC3)nc2)CC1 ZINC000025057602 556176529 /nfs/dbraw/zinc/17/65/29/556176529.db2.gz VJGNMPSNWHRYOU-NRFANRHFSA-N 1 2 463.579 1.642 50 0 JDAALO COc1ccccc1N1CC[NH+]([C@@H](CNC(=O)C(=O)NCc2ccccn2)c2cccnc2)CC1 ZINC000016973375 556192505 /nfs/dbraw/zinc/19/25/05/556192505.db2.gz XWWJOPFWZVTVQW-QHCPKHFHSA-N 1 2 474.565 1.781 50 0 JDAALO CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCC[NH+]3CCOCC3)cs2)cc1 ZINC000013010308 556202664 /nfs/dbraw/zinc/20/26/64/556202664.db2.gz KKLAOJUKWCPAIJ-UHFFFAOYSA-N 1 2 477.612 1.823 50 0 JDAALO CC(C)(C)NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000025425173 556214953 /nfs/dbraw/zinc/21/49/53/556214953.db2.gz ZSOJOTDDBUTGSE-UHFFFAOYSA-N 1 2 461.588 1.835 50 0 JDAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000017179633 556234079 /nfs/dbraw/zinc/23/40/79/556234079.db2.gz AFAUYMLXLQPBAE-AWEZNQCLSA-N 1 2 464.569 1.866 50 0 JDAALO O=C(NCc1ccccn1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017204077 556240429 /nfs/dbraw/zinc/24/04/29/556240429.db2.gz UMAWKDHKSKFJHJ-QHCPKHFHSA-N 1 2 462.529 1.912 50 0 JDAALO Cc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000013056321 556251020 /nfs/dbraw/zinc/25/10/20/556251020.db2.gz HSONAWZMDPIVEN-UHFFFAOYSA-N 1 2 458.584 1.777 50 0 JDAALO CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013073844 556274277 /nfs/dbraw/zinc/27/42/77/556274277.db2.gz WRZJNYMXVSJXLV-QGZVFWFLSA-N 1 2 452.577 1.970 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC(C(=O)NCc4ccccc4)CC3)nc2)CC1 ZINC000018062709 556281934 /nfs/dbraw/zinc/28/19/34/556281934.db2.gz XMAJADXMMBPJLS-UHFFFAOYSA-N 1 2 457.600 1.551 50 0 JDAALO O=C1C[C@H]([NH+]2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C(=O)N1Cc1ccccc1 ZINC000018271346 556317857 /nfs/dbraw/zinc/31/78/57/556317857.db2.gz AJKYNIOLWYQIJP-QHCPKHFHSA-N 1 2 498.605 1.157 50 0 JDAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000018524984 556322515 /nfs/dbraw/zinc/32/25/15/556322515.db2.gz FRVHTYALYSJJOC-CYBMUJFWSA-N 1 2 476.584 1.307 50 0 JDAALO COc1ccc(CNC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)cc1OC ZINC000018524969 556322579 /nfs/dbraw/zinc/32/25/79/556322579.db2.gz LSNRXTMHQDHJQY-INIZCTEOSA-N 1 2 494.639 1.832 50 0 JDAALO O=C(C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019076887 556327880 /nfs/dbraw/zinc/32/78/80/556327880.db2.gz HFBRFZMAEQKFJL-UHFFFAOYSA-N 1 2 472.596 1.836 50 0 JDAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000013121105 556335929 /nfs/dbraw/zinc/33/59/29/556335929.db2.gz FLUINZFMWPSCMY-QFIPXVFZSA-N 1 2 459.568 1.511 50 0 JDAALO CCOC(=O)C1=C(CN2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)NC(=O)N[C@H]1c1ccccc1 ZINC000028752160 556341065 /nfs/dbraw/zinc/34/10/65/556341065.db2.gz QPFHLIPQWZWQAY-KKSFZXQISA-N 1 2 455.559 1.142 50 0 JDAALO CCOC(=O)C1C(CN2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000028752160 556341070 /nfs/dbraw/zinc/34/10/70/556341070.db2.gz QPFHLIPQWZWQAY-KKSFZXQISA-N 1 2 455.559 1.142 50 0 JDAALO CCOC(=O)C1=C(CN2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000028752158 556341158 /nfs/dbraw/zinc/34/11/58/556341158.db2.gz QPFHLIPQWZWQAY-IIBYNOLFSA-N 1 2 455.559 1.142 50 0 JDAALO CCOC(=O)C1C(CN2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000028752158 556341160 /nfs/dbraw/zinc/34/11/60/556341160.db2.gz QPFHLIPQWZWQAY-IIBYNOLFSA-N 1 2 455.559 1.142 50 0 JDAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)Cc1csc(N2CCCC2=O)n1 ZINC000013127260 556343033 /nfs/dbraw/zinc/34/30/33/556343033.db2.gz QZENXYVGXVEALS-UHFFFAOYSA-N 1 2 493.611 1.396 50 0 JDAALO COc1cccc([C@H](NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c2[nH+]ccn2C)c1 ZINC000029096164 556346511 /nfs/dbraw/zinc/34/65/11/556346511.db2.gz SBPOUBNMUCZOKI-FQEVSTJZSA-N 1 2 453.524 1.763 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c2)CC1 ZINC000013128857 556349254 /nfs/dbraw/zinc/34/92/54/556349254.db2.gz GBYZOJFOQKSVHI-UHFFFAOYSA-N 1 2 492.623 1.660 50 0 JDAALO COc1ccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c(OC)c1 ZINC000019552546 556353810 /nfs/dbraw/zinc/35/38/10/556353810.db2.gz WRTKCKZXAIOUCN-UHFFFAOYSA-N 1 2 491.566 1.543 50 0 JDAALO COc1ccc(OCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000019797292 556374846 /nfs/dbraw/zinc/37/48/46/556374846.db2.gz DFFZCLBBUBUSGX-OALUTQOASA-N 1 2 459.973 1.957 50 0 JDAALO COc1cccc(OC)c1CN1CCc2c(C(=O)NCCCn3cc[nH+]c3)c(OC)cc(=O)n2CC1 ZINC000019800248 556377171 /nfs/dbraw/zinc/37/71/71/556377171.db2.gz VSVBLANDTIKJEO-UHFFFAOYSA-N 1 2 495.580 1.949 50 0 JDAALO Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)[C@@H](C)[NH+]1CCOCC1)C2 ZINC000019810336 556380994 /nfs/dbraw/zinc/38/09/94/556380994.db2.gz ZXYZDLWNRPONTF-MRXNPFEDSA-N 1 2 464.613 1.535 50 0 JDAALO CCN(CC)C(=O)CN1CCC[N@H+](CC(=O)NCc2cc(OC)c(OC)cc2OC)CC1 ZINC000031578066 556399851 /nfs/dbraw/zinc/39/98/51/556399851.db2.gz BFJHAEMQJQNZOW-UHFFFAOYSA-N 1 2 450.580 1.205 50 0 JDAALO CCN(CC)C(=O)CN1CCC[N@@H+](CC(=O)NCc2cc(OC)c(OC)cc2OC)CC1 ZINC000031578066 556399854 /nfs/dbraw/zinc/39/98/54/556399854.db2.gz BFJHAEMQJQNZOW-UHFFFAOYSA-N 1 2 450.580 1.205 50 0 JDAALO Cn1c(=O)c2ccc(C(=O)NC[C@H](c3c(F)cccc3Cl)[NH+]3CCCC3)nc2n(C)c1=O ZINC000031890431 556409317 /nfs/dbraw/zinc/40/93/17/556409317.db2.gz YEERRDYEBZKZRD-QGZVFWFLSA-N 1 2 459.909 1.992 50 0 JDAALO COc1ccccc1[C@@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1[nH+]ccn1C ZINC000032843483 556509161 /nfs/dbraw/zinc/50/91/61/556509161.db2.gz IZSOVCAHRXLFSY-HXUWFJFHSA-N 1 2 453.524 1.763 50 0 JDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)c1 ZINC000032862996 556514986 /nfs/dbraw/zinc/51/49/86/556514986.db2.gz HGGXZLAYIKOMRX-MRXNPFEDSA-N 1 2 462.572 1.940 50 0 JDAALO C[C@@H]1CN(C(=O)C2CC[NH+](CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)C[C@@H](C)O1 ZINC000032927183 556544304 /nfs/dbraw/zinc/54/43/04/556544304.db2.gz HEUUGABSFSRRGQ-DBXWQHBBSA-N 1 2 469.648 1.293 50 0 JDAALO C[C@@H]1CN(C(=O)C2CC[NH+](CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)C[C@H](C)O1 ZINC000032927186 556544368 /nfs/dbraw/zinc/54/43/68/556544368.db2.gz HEUUGABSFSRRGQ-LVCYWYKZSA-N 1 2 469.648 1.293 50 0 JDAALO C[C@@H]1CN(C(=O)C2CC[NH+](CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)CC2)C[C@H](C)O1 ZINC000032927192 556544417 /nfs/dbraw/zinc/54/44/17/556544417.db2.gz HEUUGABSFSRRGQ-UEXGIBASSA-N 1 2 469.648 1.293 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1 ZINC000008684732 562952218 /nfs/dbraw/zinc/95/22/18/562952218.db2.gz MUTPCAMIJPQZPN-HSZRJFAPSA-N 1 2 461.570 1.464 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1 ZINC000008684730 562952240 /nfs/dbraw/zinc/95/22/40/562952240.db2.gz MUTPCAMIJPQZPN-QHCPKHFHSA-N 1 2 461.570 1.464 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000008684734 562952255 /nfs/dbraw/zinc/95/22/55/562952255.db2.gz LZFUMWQRWFANCT-QHCPKHFHSA-N 1 2 479.560 1.603 50 0 JDAALO CCCc1[nH]nc2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc1OCC)[nH]c2=O ZINC000008733384 562954878 /nfs/dbraw/zinc/95/48/78/562954878.db2.gz ZLJVUHMTFSCAGQ-UHFFFAOYSA-N 1 2 460.560 1.601 50 0 in-vitro JDAALO NC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011842296 562957748 /nfs/dbraw/zinc/95/77/48/562957748.db2.gz MTWVAOVCSBQIQC-QFIPXVFZSA-N 1 2 450.539 1.893 50 0 JDAALO NC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011842296 562957749 /nfs/dbraw/zinc/95/77/49/562957749.db2.gz MTWVAOVCSBQIQC-QFIPXVFZSA-N 1 2 450.539 1.893 50 0 JDAALO CCCN(C(=O)c1cc(S(=O)(=O)N2CC[NH+](CC)CC2)ccc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000032967124 563109900 /nfs/dbraw/zinc/10/99/00/563109900.db2.gz SWFXMGNGACGLNL-INIZCTEOSA-N 1 2 492.063 1.706 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1 ZINC000034299752 563113024 /nfs/dbraw/zinc/11/30/24/563113024.db2.gz FHCSBLWRGCOVPT-UHFFFAOYSA-N 1 2 453.528 1.309 50 0 in-vitro JDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2)CC1 ZINC000036379673 563127541 /nfs/dbraw/zinc/12/75/41/563127541.db2.gz VLEOVIZONRKDLH-UHFFFAOYSA-N 1 2 462.597 1.914 50 0 JDAALO COc1ccccc1N1CC[NH+]([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000059846580 563209295 /nfs/dbraw/zinc/20/92/95/563209295.db2.gz OMZPDYCJCHQSJB-LJQANCHMSA-N 1 2 488.610 1.865 50 0 JDAALO COc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000059846578 563209340 /nfs/dbraw/zinc/20/93/40/563209340.db2.gz OMZPDYCJCHQSJB-IBGZPJMESA-N 1 2 488.610 1.865 50 0 JDAALO CCOC(CNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)OCC ZINC000056945600 569592711 /nfs/dbraw/zinc/59/27/11/569592711.db2.gz WRHMROJOXLSIML-HXUWFJFHSA-N 1 2 476.549 1.914 50 0 JDAALO CCOCCn1c(N2CC[NH+](Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952929 569593616 /nfs/dbraw/zinc/59/36/16/569593616.db2.gz QGAIHBBWYJXLMU-UHFFFAOYSA-N 1 2 491.390 1.545 50 0 JDAALO Cc1c(NC(=O)C[NH+]2CCC(NS(=O)(=O)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000057315431 569597006 /nfs/dbraw/zinc/59/70/06/569597006.db2.gz AWKFZNVPUVHGKG-UHFFFAOYSA-N 1 2 483.594 1.866 50 0 JDAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000008720477 569598089 /nfs/dbraw/zinc/59/80/89/569598089.db2.gz SWBRZEAHKJZPRD-MRXNPFEDSA-N 1 2 467.592 1.788 50 0 JDAALO CCCCn1c2nc(C[NH+]3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)n(C)c2c(=O)[nH]c1=O ZINC000008724913 569600074 /nfs/dbraw/zinc/60/00/74/569600074.db2.gz JBAQRRDLAHPRLB-UHFFFAOYSA-N 1 2 482.541 1.803 50 0 JDAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cnn(Cc3cn4ccccc4[nH+]3)c2)cc1 ZINC000062606640 569612922 /nfs/dbraw/zinc/61/29/22/569612922.db2.gz DFSDWCIKCXZQBJ-UHFFFAOYSA-N 1 2 481.538 1.797 50 0 JDAALO Cc1c(N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)c(=O)n(CC(C)C)c(=O)n1-c1ccccc1 ZINC000032999360 569613622 /nfs/dbraw/zinc/61/36/22/569613622.db2.gz KIMCZISKCKGKHE-UHFFFAOYSA-N 1 2 497.640 1.628 50 0 JDAALO Cc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3O)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000062645737 569614031 /nfs/dbraw/zinc/61/40/31/569614031.db2.gz UQOJXADDIXKEKH-LJQANCHMSA-N 1 2 488.610 1.871 50 0 JDAALO COc1ccccc1C(=O)Nc1ccc(N2CC[NH+](CC(=O)NCC[NH+](C)C)CC2)cc1C(=O)[O-] ZINC000064590211 569621374 /nfs/dbraw/zinc/62/13/74/569621374.db2.gz HEXHORCNTMIEFB-UHFFFAOYSA-N 1 2 483.569 1.446 50 0 JDAALO Cn1ncc2c3ccccc3n(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2c1=O ZINC000064775830 569627739 /nfs/dbraw/zinc/62/77/39/569627739.db2.gz MUGTVTYQOBUNAV-UHFFFAOYSA-N 1 2 459.506 1.961 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COCc2ccccc2)CCO1)C(=O)Cc1ccccc1 ZINC000034667336 569640407 /nfs/dbraw/zinc/64/04/07/569640407.db2.gz GVRJSGUWJQTSTH-LOSJGSFVSA-N 1 2 456.583 1.983 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COCc2ccccc2)CCO1)C(=O)Cc1ccccc1 ZINC000034667336 569640408 /nfs/dbraw/zinc/64/04/08/569640408.db2.gz GVRJSGUWJQTSTH-LOSJGSFVSA-N 1 2 456.583 1.983 50 0 JDAALO COc1ccc(C(=O)N2CC[NH+](C[C@@H]3CN(C(=O)c4cnc5ccccc5n4)CCO3)CC2)cc1 ZINC000034685999 569645067 /nfs/dbraw/zinc/64/50/67/569645067.db2.gz UYWQPWOYYSAFBE-OAQYLSRUSA-N 1 2 475.549 1.937 50 0 JDAALO COc1cccc(C(=O)N(CC[NH+]2CCOCC2)C[C@H]2CN(C(=O)c3ccco3)CCO2)c1 ZINC000034686266 569645374 /nfs/dbraw/zinc/64/53/74/569645374.db2.gz ZLVFTXYVZQFAHI-NRFANRHFSA-N 1 2 457.527 1.604 50 0 JDAALO COCCN(C[C@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691470 569645834 /nfs/dbraw/zinc/64/58/34/569645834.db2.gz WSUGRNBQNFOWCY-NHCUHLMSSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691470 569645835 /nfs/dbraw/zinc/64/58/35/569645835.db2.gz WSUGRNBQNFOWCY-NHCUHLMSSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691470 569645836 /nfs/dbraw/zinc/64/58/36/569645836.db2.gz WSUGRNBQNFOWCY-NHCUHLMSSA-N 1 2 489.535 1.188 50 0 JDAALO COC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CC(C)C)C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000034691326 569645921 /nfs/dbraw/zinc/64/59/21/569645921.db2.gz VYVSDIRRUQUSTP-RBUKOAKNSA-N 1 2 454.564 1.519 50 0 JDAALO COC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CC(C)C)C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000034691326 569645923 /nfs/dbraw/zinc/64/59/23/569645923.db2.gz VYVSDIRRUQUSTP-RBUKOAKNSA-N 1 2 454.564 1.519 50 0 JDAALO COc1ccc(OC[C@H](O)C[N@@H+]2CCO[C@H](CN3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000034691597 569646023 /nfs/dbraw/zinc/64/60/23/569646023.db2.gz SCYGXUVOIMXZMC-ATIYNZHBSA-N 1 2 499.608 1.602 50 0 JDAALO COc1ccc(OC[C@H](O)C[N@H+]2CCO[C@H](CN3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000034691597 569646024 /nfs/dbraw/zinc/64/60/24/569646024.db2.gz SCYGXUVOIMXZMC-ATIYNZHBSA-N 1 2 499.608 1.602 50 0 JDAALO COc1ccc(OC[C@H](O)CN2CCO[C@H](C[NH+]3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000034691597 569646026 /nfs/dbraw/zinc/64/60/26/569646026.db2.gz SCYGXUVOIMXZMC-ATIYNZHBSA-N 1 2 499.608 1.602 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691501 569646081 /nfs/dbraw/zinc/64/60/81/569646081.db2.gz HJFSZPKKNPVJOQ-ROUUACIJSA-N 1 2 484.462 1.893 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691501 569646082 /nfs/dbraw/zinc/64/60/82/569646082.db2.gz HJFSZPKKNPVJOQ-ROUUACIJSA-N 1 2 484.462 1.893 50 0 JDAALO COc1cc(C(=O)N2CC[NH+](C[C@H]3CN(Cc4ccoc4)CCO3)CC2)cc(OC)c1OC ZINC000034691800 569646289 /nfs/dbraw/zinc/64/62/89/569646289.db2.gz DKWLBBRPLKIIIP-FQEVSTJZSA-N 1 2 459.543 1.964 50 0 JDAALO COc1cc(C(=O)N2CC[NH+](C[C@H]3CN(Cc4ccco4)CCO3)CC2)cc(OC)c1OC ZINC000034691790 569646336 /nfs/dbraw/zinc/64/63/36/569646336.db2.gz IHRSJFLZDZSZRC-FQEVSTJZSA-N 1 2 459.543 1.964 50 0 JDAALO CN1C2=C(C(=O)N(CC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)[C@H](c2ccc(F)cc2)NC1=O ZINC000034792087 569660451 /nfs/dbraw/zinc/66/04/51/569660451.db2.gz BXDGZCDPYAQFQQ-QFIPXVFZSA-N 1 2 464.501 1.362 50 0 JDAALO O=C(c1cn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000065131398 569667669 /nfs/dbraw/zinc/66/76/69/569667669.db2.gz BHUUKRAORQKENC-UHFFFAOYSA-N 1 2 495.605 1.851 50 0 JDAALO CC(C)CN(C(=O)C[N@H+](C)Cc1cccc(C(N)=O)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000065586146 569676124 /nfs/dbraw/zinc/67/61/24/569676124.db2.gz VVZYWFCOTCGBSB-UHFFFAOYSA-N 1 2 492.580 1.387 50 0 JDAALO CC(C)CN(C(=O)C[N@@H+](C)Cc1cccc(C(N)=O)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000065586146 569676126 /nfs/dbraw/zinc/67/61/26/569676126.db2.gz VVZYWFCOTCGBSB-UHFFFAOYSA-N 1 2 492.580 1.387 50 0 JDAALO COC(=O)c1sccc1-n1nnnc1C1([NH+]2CCN(C=O)CC2)C2CC3CC(C2)CC1C3 ZINC000035170793 569677305 /nfs/dbraw/zinc/67/73/05/569677305.db2.gz DFKWFZSPNOHICP-UHFFFAOYSA-N 1 2 456.572 1.936 50 0 JDAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(-n2cncn2)cc1 ZINC000035301318 569679784 /nfs/dbraw/zinc/67/97/84/569679784.db2.gz OBTSLWCTCMENDS-KRWDZBQOSA-N 1 2 454.556 1.694 50 0 JDAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)N1CCN(S(C)(=O)=O)CC1)CC2 ZINC000035335111 569681206 /nfs/dbraw/zinc/68/12/06/569681206.db2.gz UVGAIGVVGNNTNF-XMMPIXPASA-N 1 2 473.595 1.755 50 0 JDAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)N1CCN(S(C)(=O)=O)CC1)CC2 ZINC000035335111 569681207 /nfs/dbraw/zinc/68/12/07/569681207.db2.gz UVGAIGVVGNNTNF-XMMPIXPASA-N 1 2 473.595 1.755 50 0 JDAALO O=C(C[NH+]1CCN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)CC1)N1CCCC1 ZINC000035349177 569681523 /nfs/dbraw/zinc/68/15/23/569681523.db2.gz RHXFSDHUAGYGPN-UHFFFAOYSA-N 1 2 465.579 1.892 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000067285862 569683445 /nfs/dbraw/zinc/68/34/45/569683445.db2.gz BZRQSJIALRWNIW-FQEVSTJZSA-N 1 2 461.515 1.714 50 0 JDAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000067285862 569683446 /nfs/dbraw/zinc/68/34/46/569683446.db2.gz BZRQSJIALRWNIW-FQEVSTJZSA-N 1 2 461.515 1.714 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1OC ZINC000067286487 569684006 /nfs/dbraw/zinc/68/40/06/569684006.db2.gz FZJZLKXMNLOOLG-KRWDZBQOSA-N 1 2 451.545 1.932 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1OC ZINC000067286469 569684008 /nfs/dbraw/zinc/68/40/08/569684008.db2.gz KEONAIZNSANMFL-SFHVURJKSA-N 1 2 476.530 1.081 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000067287388 569684364 /nfs/dbraw/zinc/68/43/64/569684364.db2.gz OUJWPJWDDCAEMN-HXUWFJFHSA-N 1 2 476.530 1.081 50 0 JDAALO CCCn1cc(C(=O)N2CC[NH+](C)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 ZINC000067337632 569687862 /nfs/dbraw/zinc/68/78/62/569687862.db2.gz XDFSTXKTZCEFQP-UHFFFAOYSA-N 1 2 495.049 1.845 50 0 JDAALO CC1CCN(C(=O)CCC(=O)N2CCc3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc32)CC1 ZINC000035398998 569689371 /nfs/dbraw/zinc/68/93/71/569689371.db2.gz AYORANANFWIQHE-UHFFFAOYSA-N 1 2 462.616 1.551 50 0 JDAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCCC2)cc1 ZINC000070036394 569695079 /nfs/dbraw/zinc/69/50/79/569695079.db2.gz QRJVSLDCLPBSPD-YADHBBJMSA-N 1 2 491.635 1.893 50 0 JDAALO Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c3cccnc32)cc1 ZINC000035450260 569696598 /nfs/dbraw/zinc/69/65/98/569696598.db2.gz DPDAYJKXWUEWFV-UHFFFAOYSA-N 1 2 470.533 1.659 50 0 JDAALO O=C(CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)NCCc1c[nH+]c[nH]1 ZINC000035508675 569697855 /nfs/dbraw/zinc/69/78/55/569697855.db2.gz NMCCVEAJPZAKBG-HXUWFJFHSA-N 1 2 450.543 1.710 50 0 JDAALO O=C(CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)NCCc1c[nH]c[nH+]1 ZINC000035508675 569697856 /nfs/dbraw/zinc/69/78/56/569697856.db2.gz NMCCVEAJPZAKBG-HXUWFJFHSA-N 1 2 450.543 1.710 50 0 JDAALO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000071892553 569699123 /nfs/dbraw/zinc/69/91/23/569699123.db2.gz PHNHLYUFANMYHZ-SFTDATJTSA-N 1 2 483.656 1.171 50 0 JDAALO COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)c(=O)oc21 ZINC000035535526 569702101 /nfs/dbraw/zinc/70/21/01/569702101.db2.gz WJJVQNIFFIFZGF-UHFFFAOYSA-N 1 2 457.508 1.990 50 0 JDAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C[C@H](C)O1 ZINC000035590487 569705020 /nfs/dbraw/zinc/70/50/20/569705020.db2.gz FKRHWGOEILALKZ-FGTMMUONSA-N 1 2 463.542 1.609 50 0 JDAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C[C@@H](C)O1 ZINC000035590527 569705138 /nfs/dbraw/zinc/70/51/38/569705138.db2.gz FXZPDKURIHOQCM-HZPDHXFCSA-N 1 2 487.586 1.120 50 0 JDAALO C[C@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C[C@H](C)O1 ZINC000035590525 569705217 /nfs/dbraw/zinc/70/52/17/569705217.db2.gz FXZPDKURIHOQCM-HOTGVXAUSA-N 1 2 487.586 1.120 50 0 JDAALO O=C(Nc1ccc(F)cc1F)N1CCN(c2nc(-n3cc[nH+]c3)nc(N3CCOCC3)n2)CC1 ZINC000035598027 569705376 /nfs/dbraw/zinc/70/53/76/569705376.db2.gz VFMCIETXAOVPAK-UHFFFAOYSA-N 1 2 471.472 1.526 50 0 JDAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1Cl ZINC000095100172 569721686 /nfs/dbraw/zinc/72/16/86/569721686.db2.gz PXHDHSBLWBPJKJ-OAQYLSRUSA-N 1 2 469.973 1.818 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cnccn3)C[C@H]12 ZINC000035908132 569723743 /nfs/dbraw/zinc/72/37/43/569723743.db2.gz SMBNSOIVLGCOCP-PZJWPPBQSA-N 1 2 490.530 1.811 50 0 JDAALO Cn1c(CN2CCOCC2)cc(=O)c(O)c1C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000095476600 569724346 /nfs/dbraw/zinc/72/43/46/569724346.db2.gz ZGCCEWSMASDOIH-UHFFFAOYSA-N 1 2 467.492 1.659 50 0 JDAALO COc1cc(OC)cc(N2C(=O)C[C@H]([NH+]3CCC4(CC3)C(=O)NCN4c3ccccc3)C2=O)c1 ZINC000095483184 569725121 /nfs/dbraw/zinc/72/51/21/569725121.db2.gz AWNQFZYDFFWRDL-NRFANRHFSA-N 1 2 464.522 1.764 50 0 JDAALO CC(C)C(=O)N1CCCN(c2nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc(=O)[nH]2)CC1 ZINC000035926371 569729519 /nfs/dbraw/zinc/72/95/19/569729519.db2.gz UHEAESBLLOWPBO-UHFFFAOYSA-N 1 2 496.612 1.511 50 0 JDAALO CC(C)C(=O)N1CCCN(c2nc(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)[nH]2)CC1 ZINC000035926371 569729520 /nfs/dbraw/zinc/72/95/20/569729520.db2.gz UHEAESBLLOWPBO-UHFFFAOYSA-N 1 2 496.612 1.511 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)C(C)(C)OC(C)=O)CC3)c2)CC1 ZINC000095924695 569729759 /nfs/dbraw/zinc/72/97/59/569729759.db2.gz LJUSOHHOQHKHJL-UHFFFAOYSA-N 1 2 496.630 1.012 50 0 JDAALO CC(=O)N1CCCN(c2nc(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926619 569729881 /nfs/dbraw/zinc/72/98/81/569729881.db2.gz LFACCWWVPZXKBR-UHFFFAOYSA-N 1 2 458.994 1.800 50 0 JDAALO CC(=O)N1CCCN(c2nc(C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926619 569729882 /nfs/dbraw/zinc/72/98/82/569729882.db2.gz LFACCWWVPZXKBR-UHFFFAOYSA-N 1 2 458.994 1.800 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCCCC2)CC1 ZINC000095924888 569729939 /nfs/dbraw/zinc/72/99/39/569729939.db2.gz MRYXQPYLBFQHLR-UHFFFAOYSA-N 1 2 452.602 1.402 50 0 JDAALO O=c1cc(CN2CCN(c3ccccc3F)CC2)nc(N2CC[NH+](Cc3ccncc3)CC2)[nH]1 ZINC000035926914 569730042 /nfs/dbraw/zinc/73/00/42/569730042.db2.gz SGYLRICWBVMMDX-UHFFFAOYSA-N 1 2 463.561 1.948 50 0 JDAALO CCCCNC(=O)N1CCN(c2nc(C[NH+]3CCN(c4cccc(OC)c4)CC3)cc(=O)[nH]2)CC1 ZINC000035926760 569730073 /nfs/dbraw/zinc/73/00/73/569730073.db2.gz IPENLZKMSAHJCH-UHFFFAOYSA-N 1 2 483.617 1.732 50 0 JDAALO COc1ccc(CCN2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1OC ZINC000100552051 569764262 /nfs/dbraw/zinc/76/42/62/569764262.db2.gz UDRINMXRASOPQG-HXUWFJFHSA-N 1 2 481.549 1.920 50 0 JDAALO COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000036383281 569773873 /nfs/dbraw/zinc/77/38/73/569773873.db2.gz ICYMQAAJZXEEQM-WBVHZDCISA-N 1 2 476.382 1.732 50 0 JDAALO COC(=O)[C@@H]1CS[C@@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000036383280 569773892 /nfs/dbraw/zinc/77/38/92/569773892.db2.gz ICYMQAAJZXEEQM-RDJZCZTQSA-N 1 2 476.382 1.732 50 0 JDAALO CCOC(=O)c1c(NC(=O)[C@H](C)[NH2+]CC(=O)N[C@@H]2CCS(=O)(=O)C2)sc2c1CC[C@@H](C)C2 ZINC000036386092 569774083 /nfs/dbraw/zinc/77/40/83/569774083.db2.gz QOTMBXMBLDUMJX-HZSPNIEDSA-N 1 2 485.628 1.270 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2)CC1 ZINC000036452479 569776231 /nfs/dbraw/zinc/77/62/31/569776231.db2.gz AMQCEZGHMGWEAZ-UHFFFAOYSA-N 1 2 495.652 1.398 50 0 JDAALO CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2[NH2+]CCOc2ccc(OC)cc2)cc1 ZINC000036593811 569777213 /nfs/dbraw/zinc/77/72/13/569777213.db2.gz WTZPSAGNIIOTCR-RTWAWAEBSA-N 1 2 453.582 1.866 50 0 JDAALO O=C(C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000036596888 569777357 /nfs/dbraw/zinc/77/73/57/569777357.db2.gz CQVKTOIYKXFYHF-LJQANCHMSA-N 1 2 466.494 1.901 50 0 JDAALO COCCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)c1 ZINC000036685818 569779890 /nfs/dbraw/zinc/77/98/90/569779890.db2.gz MEIFZWYRHCYZSJ-UHFFFAOYSA-N 1 2 492.580 1.165 50 0 JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)NC[C@H](C)O)[N@H+](C)CC3)OCO2 ZINC000037133156 569781301 /nfs/dbraw/zinc/78/13/01/569781301.db2.gz BWYRQNIBRXKOLL-DJJJIMSYSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)NC[C@H](C)O)[N@@H+](C)CC3)OCO2 ZINC000037133156 569781302 /nfs/dbraw/zinc/78/13/02/569781302.db2.gz BWYRQNIBRXKOLL-DJJJIMSYSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO Cc1ccc(F)c(OCC(=O)c2ccc3c(c2)N([C@@H](C)C(=O)NCC[NH+]2CCOCC2)C(=O)CO3)c1 ZINC000037511466 569791586 /nfs/dbraw/zinc/79/15/86/569791586.db2.gz OBTAJCHONFYADE-SFHVURJKSA-N 1 2 499.539 1.958 50 0 JDAALO Cc1cccc(C)c1OCC(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCOCC1)C(=O)CO2 ZINC000037512434 569792180 /nfs/dbraw/zinc/79/21/80/569792180.db2.gz UYWCIWYUPHGSCX-UHFFFAOYSA-N 1 2 481.549 1.739 50 0 JDAALO O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000101373149 569794711 /nfs/dbraw/zinc/79/47/11/569794711.db2.gz OAVDSWFOENGEOD-NRFANRHFSA-N 1 2 473.595 1.208 50 0 JDAALO O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000101373149 569794712 /nfs/dbraw/zinc/79/47/12/569794712.db2.gz OAVDSWFOENGEOD-NRFANRHFSA-N 1 2 473.595 1.208 50 0 JDAALO CS(=O)(=O)N1CCN(Cc2c(O)c(C[NH+]3CCN(c4cccc(Cl)c4)CC3)coc2=O)CC1 ZINC000101373795 569795004 /nfs/dbraw/zinc/79/50/04/569795004.db2.gz UNZKNTGBUNSKGI-UHFFFAOYSA-N 1 2 497.017 1.398 50 0 JDAALO O=C(Cc1csc(NC(=O)c2cnccn2)n1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000038740231 569806291 /nfs/dbraw/zinc/80/62/91/569806291.db2.gz IYYSPXNOXCCVNK-UHFFFAOYSA-N 1 2 466.523 1.801 50 0 JDAALO COc1cccc([C@@]2(CC(=O)N3CC[NH+](CC(=O)N(C)C)CC3)CC(=O)N(C3CCCC3)C2=O)c1 ZINC000039394572 569809771 /nfs/dbraw/zinc/80/97/71/569809771.db2.gz JBQPZIZMXSPQQV-AREMUKBSSA-N 1 2 484.597 1.257 50 0 JDAALO Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000102288992 569811818 /nfs/dbraw/zinc/81/18/18/569811818.db2.gz UPRHWEBKLSITDZ-BGYRXZFFSA-N 1 2 463.600 1.671 50 0 JDAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)ccc1C ZINC000040024822 569814159 /nfs/dbraw/zinc/81/41/59/569814159.db2.gz LXSRNRFEOCRVAA-OALUTQOASA-N 1 2 493.674 1.637 50 0 JDAALO CCCn1c(N)c(C(=O)C[NH+]2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)c(=O)[nH]c1=O ZINC000040135411 569817429 /nfs/dbraw/zinc/81/74/29/569817429.db2.gz VDHOWHBCFHOLJZ-UHFFFAOYSA-N 1 2 463.922 1.421 50 0 JDAALO COc1c2c(c(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c3c1CN(C)CC3)OCO2 ZINC000040313358 569823929 /nfs/dbraw/zinc/82/39/29/569823929.db2.gz GSQXYCWJCZBAHF-UHFFFAOYSA-N 1 2 459.568 1.918 50 0 biogenic JDAALO C[C@H](C(=O)NC(=O)NC1CCCCC1)[N@H+](C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000048260311 569845543 /nfs/dbraw/zinc/84/55/43/569845543.db2.gz YSADSXDFEZQTLC-MRXNPFEDSA-N 1 2 453.584 1.545 50 0 JDAALO C[C@H](C(=O)NC(=O)NC1CCCCC1)[N@@H+](C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000048260311 569845544 /nfs/dbraw/zinc/84/55/44/569845544.db2.gz YSADSXDFEZQTLC-MRXNPFEDSA-N 1 2 453.584 1.545 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000169678824 569869338 /nfs/dbraw/zinc/86/93/38/569869338.db2.gz XOYCGOBCYONXEU-VWNXMTODSA-N 1 2 460.546 1.984 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000169678824 569869339 /nfs/dbraw/zinc/86/93/39/569869339.db2.gz XOYCGOBCYONXEU-VWNXMTODSA-N 1 2 460.546 1.984 50 0 JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NC[C@H]4CCCO4)c1)[N@H+](C)CC3)OCO2 ZINC000226312894 570037328 /nfs/dbraw/zinc/03/73/28/570037328.db2.gz HQSWFRGAVZPWIV-WIYYLYMNSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NC[C@H]4CCCO4)c1)[N@@H+](C)CC3)OCO2 ZINC000226312894 570037331 /nfs/dbraw/zinc/03/73/31/570037331.db2.gz HQSWFRGAVZPWIV-WIYYLYMNSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO Cn1cc[nH+]c1[C@H](NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)c1ccc(Cl)cc1 ZINC000245237694 570057324 /nfs/dbraw/zinc/05/73/24/570057324.db2.gz REDGLDFJXCDWMG-ISARSNTHSA-N 1 2 479.990 1.687 50 0 JDAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NC[C@@H]1CCCO1 ZINC000252498327 570082276 /nfs/dbraw/zinc/08/22/76/570082276.db2.gz QYQFZTSKKFTXOE-IBGZPJMESA-N 1 2 450.539 1.349 50 0 JDAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2nonc2C)CC3)CC1 ZINC000299767044 570175341 /nfs/dbraw/zinc/17/53/41/570175341.db2.gz BGHVUUWSXYOGJE-IBGZPJMESA-N 1 2 453.543 1.973 50 0 JDAALO C[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1 ZINC000003006954 194202093 /nfs/dbraw/zinc/20/20/93/194202093.db2.gz YKSGASWWPYIYBU-UHFFFAOYSA-N 1 2 464.569 1.108 50 0 JDAALO C[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1 ZINC000003006954 194202095 /nfs/dbraw/zinc/20/20/95/194202095.db2.gz YKSGASWWPYIYBU-UHFFFAOYSA-N 1 2 464.569 1.108 50 0 JDAALO CC[N@H+](CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)c1ccccc1 ZINC000004035681 194371529 /nfs/dbraw/zinc/37/15/29/194371529.db2.gz VYFQFGKDSIPRGG-UHFFFAOYSA-N 1 2 494.658 1.815 50 0 JDAALO CC[N@@H+](CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)c1ccccc1 ZINC000004035681 194371531 /nfs/dbraw/zinc/37/15/31/194371531.db2.gz VYFQFGKDSIPRGG-UHFFFAOYSA-N 1 2 494.658 1.815 50 0 JDAALO COc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)C2=O)cc1 ZINC000004058188 194373417 /nfs/dbraw/zinc/37/34/17/194373417.db2.gz HRRFTGUQEIPVJM-HSZRJFAPSA-N 1 2 498.605 1.934 50 0 JDAALO O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000004078656 194375522 /nfs/dbraw/zinc/37/55/22/194375522.db2.gz GWAPURDHXRZKON-MRXNPFEDSA-N 1 2 472.596 1.836 50 0 JDAALO O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000004078658 194375601 /nfs/dbraw/zinc/37/56/01/194375601.db2.gz GWAPURDHXRZKON-INIZCTEOSA-N 1 2 472.596 1.836 50 0 JDAALO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000004552286 194392234 /nfs/dbraw/zinc/39/22/34/194392234.db2.gz WXFGBDSANLKBFN-VQTJNVASSA-N 1 2 451.483 1.166 50 0 JDAALO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000004552286 194392238 /nfs/dbraw/zinc/39/22/38/194392238.db2.gz WXFGBDSANLKBFN-VQTJNVASSA-N 1 2 451.483 1.166 50 0 JDAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000009666792 194866897 /nfs/dbraw/zinc/86/68/97/194866897.db2.gz FPPXQQQOSKLHIA-RUZDIDTESA-N 1 2 478.553 1.787 50 0 JDAALO COCCN(C(=O)C[N@H+](C)Cc1ccc([C@H]2C[C@@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009884579 195013444 /nfs/dbraw/zinc/01/34/44/195013444.db2.gz OVGXWYZWVIUDPN-PXNSSMCTSA-N 1 2 495.580 1.995 50 0 JDAALO COCCN(C(=O)C[N@@H+](C)Cc1ccc([C@H]2C[C@@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009884579 195013447 /nfs/dbraw/zinc/01/34/47/195013447.db2.gz OVGXWYZWVIUDPN-PXNSSMCTSA-N 1 2 495.580 1.995 50 0 JDAALO C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012601512 195046719 /nfs/dbraw/zinc/04/67/19/195046719.db2.gz APEFEMDXWIWUBL-AUSIDOKSSA-N 1 2 492.667 1.633 50 0 JDAALO O=C(CNC(=O)c1cccs1)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000012813736 195145820 /nfs/dbraw/zinc/14/58/20/195145820.db2.gz RPJARUNHCUVEBP-UHFFFAOYSA-N 1 2 466.585 1.117 50 0 JDAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Cc1ccccc1F ZINC000012853900 195156035 /nfs/dbraw/zinc/15/60/35/195156035.db2.gz DQZQVJLYPCIPSD-UHFFFAOYSA-N 1 2 477.558 1.952 50 0 JDAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Cc1ccccc1F ZINC000012853900 195156038 /nfs/dbraw/zinc/15/60/38/195156038.db2.gz DQZQVJLYPCIPSD-UHFFFAOYSA-N 1 2 477.558 1.952 50 0 JDAALO COc1ccc(C(=O)N[C@@H]2CCOc3ccccc32)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000012892154 195173655 /nfs/dbraw/zinc/17/36/55/195173655.db2.gz MPNQXOFWKSIGOW-HXUWFJFHSA-N 1 2 489.594 1.949 50 0 JDAALO CC(C)(C)c1ccccc1OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 ZINC000012893700 195174292 /nfs/dbraw/zinc/17/42/92/195174292.db2.gz LRIXRJJDUCPNKD-IBGZPJMESA-N 1 2 475.611 1.829 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2)CC1 ZINC000012894529 195174565 /nfs/dbraw/zinc/17/45/65/195174565.db2.gz HHMINFBPXGNHLA-UHFFFAOYSA-N 1 2 497.618 1.058 50 0 JDAALO O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020616808 195188419 /nfs/dbraw/zinc/18/84/19/195188419.db2.gz ACNLQHBHNOMEMW-UHFFFAOYSA-N 1 2 464.522 1.933 50 0 JDAALO O=C(CNC(=O)c1ccccc1)N1CCC(C(=O)N2CC[NH+](CCc3ccccn3)CC2)CC1 ZINC000020622495 195190251 /nfs/dbraw/zinc/19/02/51/195190251.db2.gz HYZUCIFLPLCNTG-UHFFFAOYSA-N 1 2 463.582 1.437 50 0 JDAALO COc1ccc2sc(N3C[C@@]45C=C[C@@H](O4)[C@@H](C(=O)NCC[NH+]4CCOCC4)[C@@H]5C3=O)nc2c1 ZINC000020621988 195190258 /nfs/dbraw/zinc/19/02/58/195190258.db2.gz ZHGXIFFJNWUJCY-DYVMYPEFSA-N 1 2 470.551 1.040 50 0 JDAALO C[NH+]1CCN(C(=O)CN2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4cc(Br)ccc43)CC2)CC1 ZINC000020720014 195206251 /nfs/dbraw/zinc/20/62/51/195206251.db2.gz WTHLHIUBCHTABR-FQEVSTJZSA-N 1 2 478.391 1.448 50 0 JDAALO O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020737516 195213648 /nfs/dbraw/zinc/21/36/48/195213648.db2.gz CQVKTOIYKXFYHF-IBGZPJMESA-N 1 2 466.494 1.697 50 0 JDAALO COc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000020766123 195221377 /nfs/dbraw/zinc/22/13/77/195221377.db2.gz GFQKCQWZHLSYMA-QFIPXVFZSA-N 1 2 461.584 1.862 50 0 JDAALO CCOC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)CSc2nncn2C)CCO3)CC1 ZINC000020777967 195224025 /nfs/dbraw/zinc/22/40/25/195224025.db2.gz SCUZAIXWBGZZFT-UHFFFAOYSA-N 1 2 474.587 1.603 50 0 JDAALO COc1cc(C[N@H+]2CCc3c(C(=O)N4CCCC4)c(OC)cc(=O)n3CC2)cc2c1OCO2 ZINC000020779508 195224408 /nfs/dbraw/zinc/22/44/08/195224408.db2.gz ZPDDAIWEDGBPMH-UHFFFAOYSA-N 1 2 455.511 1.889 50 0 JDAALO COc1cc(C[N@@H+]2CCc3c(C(=O)N4CCCC4)c(OC)cc(=O)n3CC2)cc2c1OCO2 ZINC000020779508 195224411 /nfs/dbraw/zinc/22/44/11/195224411.db2.gz ZPDDAIWEDGBPMH-UHFFFAOYSA-N 1 2 455.511 1.889 50 0 JDAALO COc1ccccc1CC(=O)N1CCC([C@@]2(C)NC(=O)N(CC[NH+]3CCOCC3)C2=O)CC1 ZINC000020779977 195224687 /nfs/dbraw/zinc/22/46/87/195224687.db2.gz KVYORBJBCZRFRP-XMMPIXPASA-N 1 2 458.559 1.119 50 0 JDAALO C[C@@]1(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020784657 195225484 /nfs/dbraw/zinc/22/54/84/195225484.db2.gz WTBBPWDHRUYOBD-QHCPKHFHSA-N 1 2 462.978 1.764 50 0 JDAALO Cc1[nH]c2ccccc2c1CC(=O)N1CCC([C@@]2(C)NC(=O)N(CC[NH+]3CCOCC3)C2=O)CC1 ZINC000020913829 195246099 /nfs/dbraw/zinc/24/60/99/195246099.db2.gz UDNQLPVXVYVRAL-AREMUKBSSA-N 1 2 481.597 1.900 50 0 JDAALO O=C([C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021026476 195269000 /nfs/dbraw/zinc/26/90/00/195269000.db2.gz GHEHQNIXYDWXPC-GOSISDBHSA-N 1 2 498.609 1.954 50 0 JDAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000021265504 195292269 /nfs/dbraw/zinc/29/22/69/195292269.db2.gz QZZWOEGJQBBLGL-UHFFFAOYSA-N 1 2 486.594 1.956 50 0 JDAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3ccc(S(=O)(=O)NCCOC)cc3)CC2)cc1 ZINC000021476624 195302511 /nfs/dbraw/zinc/30/25/11/195302511.db2.gz BEDGNYFNMFKTEF-UHFFFAOYSA-N 1 2 461.584 1.968 50 0 JDAALO CCCCN(C(=O)C[NH2+]C1(c2noc(C)n2)CCCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000058011426 195362082 /nfs/dbraw/zinc/36/20/82/195362082.db2.gz ZNGXASOXQPJRJC-UHFFFAOYSA-N 1 2 461.567 1.803 50 0 JDAALO COC(=O)Cn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000058047932 195363522 /nfs/dbraw/zinc/36/35/22/195363522.db2.gz KFNXJQPCSGTFBI-UHFFFAOYSA-N 1 2 461.522 1.809 50 0 JDAALO CCN(C(=O)C[NH+]1CCN(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000058159128 195368184 /nfs/dbraw/zinc/36/81/84/195368184.db2.gz NMVOOCSHHSAURW-UHFFFAOYSA-N 1 2 462.554 1.342 50 0 JDAALO COc1ccccc1N1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000058164946 195369720 /nfs/dbraw/zinc/36/97/20/195369720.db2.gz IPIZWPYHTFKGJK-UHFFFAOYSA-N 1 2 458.584 1.350 50 0 JDAALO CC(C)(CNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)[NH+]1CCOCC1 ZINC000014092744 519261871 /nfs/dbraw/zinc/26/18/71/519261871.db2.gz BJVCQNBUYLUOMU-UHFFFAOYSA-N 1 2 460.394 1.730 50 0 JDAALO CC(C)OC[C@@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036155992 519771877 /nfs/dbraw/zinc/77/18/77/519771877.db2.gz PZSAFOMHZVXSNG-KRWDZBQOSA-N 1 2 464.632 1.784 50 0 JDAALO CCCC(=O)OC[C@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156012 519881321 /nfs/dbraw/zinc/88/13/21/519881321.db2.gz QJJWWQSPGPQXRJ-QGZVFWFLSA-N 1 2 492.642 1.702 50 0 JDAALO CCCNC(=O)Cn1cnc2sc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(C)c2c1=O ZINC000002937464 519882275 /nfs/dbraw/zinc/88/22/75/519882275.db2.gz GJFUREDLIYFHRP-UHFFFAOYSA-N 1 2 454.556 1.650 50 0 JDAALO CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc21 ZINC000033262944 520139466 /nfs/dbraw/zinc/13/94/66/520139466.db2.gz CLWANYYJEHRKEA-OAQYLSRUSA-N 1 2 483.598 1.909 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCc1c[nH+]c[nH]1)C(=O)[C@H]1CCCCN21 ZINC000064966495 520811269 /nfs/dbraw/zinc/81/12/69/520811269.db2.gz KVMCFDLDXCJAKV-HXUWFJFHSA-N 1 2 488.614 1.505 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCc1c[nH]c[nH+]1)C(=O)[C@H]1CCCCN21 ZINC000064966495 520811276 /nfs/dbraw/zinc/81/12/76/520811276.db2.gz KVMCFDLDXCJAKV-HXUWFJFHSA-N 1 2 488.614 1.505 50 0 JDAALO CCOC(=O)N1CCN(c2c(=O)c(=O)c2NCCC[NH+]2CCN(c3ccccc3F)CC2)CC1 ZINC000020379210 520961040 /nfs/dbraw/zinc/96/10/40/520961040.db2.gz GTAYIEMSZQVRHE-UHFFFAOYSA-N 1 2 473.549 1.324 50 0 JDAALO CCCn1c(N)c(C(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(=O)n(C)c1=O ZINC000022831188 521632107 /nfs/dbraw/zinc/63/21/07/521632107.db2.gz LGUPIKUNZYBCRS-ZDUSSCGKSA-N 1 2 489.577 1.857 50 0 JDAALO CCCN1C(=O)c2c(C(=O)NCC[NH+]3CCOCC3)ncn2C[C@]1(C)C(=O)NCc1ccc(C)cc1 ZINC000064953145 521701903 /nfs/dbraw/zinc/70/19/03/521701903.db2.gz SAFJSKIRSYOIJW-AREMUKBSSA-N 1 2 496.612 1.194 50 0 JDAALO COC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020294966 521752433 /nfs/dbraw/zinc/75/24/33/521752433.db2.gz HRSOIUCXGFGHDJ-UHFFFAOYSA-N 1 2 474.539 1.427 50 0 JDAALO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1c(F)cccc1F)CC2 ZINC000020363331 521780492 /nfs/dbraw/zinc/78/04/92/521780492.db2.gz JXUGJFWCFYJHHY-HNNXBMFYSA-N 1 2 475.492 1.829 50 0 JDAALO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@@H+](Cc1c(F)cccc1F)CC2 ZINC000020363331 521780502 /nfs/dbraw/zinc/78/05/02/521780502.db2.gz JXUGJFWCFYJHHY-HNNXBMFYSA-N 1 2 475.492 1.829 50 0 JDAALO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O ZINC000020412104 521819544 /nfs/dbraw/zinc/81/95/44/521819544.db2.gz OLPHQYOVESXQTE-IBGZPJMESA-N 1 2 450.495 1.714 50 0 JDAALO Cn1c(=O)c(C(=O)C[N@H+](C)C[C@@H]2COc3ccccc3O2)c(N)n(Cc2ccccc2)c1=O ZINC000016629237 522534843 /nfs/dbraw/zinc/53/48/43/522534843.db2.gz CYJMXYJAJBXOFV-QGZVFWFLSA-N 1 2 450.495 1.132 50 0 JDAALO Cn1c(=O)c(C(=O)C[N@@H+](C)C[C@@H]2COc3ccccc3O2)c(N)n(Cc2ccccc2)c1=O ZINC000016629237 522534854 /nfs/dbraw/zinc/53/48/54/522534854.db2.gz CYJMXYJAJBXOFV-QGZVFWFLSA-N 1 2 450.495 1.132 50 0 JDAALO CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)N3CC[NH+](C)CC3)c1)NC(=O)CCC2=O ZINC000033276739 522707194 /nfs/dbraw/zinc/70/71/94/522707194.db2.gz VCWRBDCYXJUFSD-UHFFFAOYSA-N 1 2 461.544 1.430 50 0 JDAALO COc1cc([C@@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](CCO)CC2)cc(OC)c1OC ZINC000022784329 522914644 /nfs/dbraw/zinc/91/46/44/522914644.db2.gz XFDGOVNFLNBXDA-KRWDZBQOSA-N 1 2 463.560 1.530 50 0 JDAALO COCc1ccc(C[N@H+]2CCc3c(C(=O)N4CCCC[C@@H]4C(=O)OC)c(OC)cc(=O)n3CC2)o1 ZINC000014987210 522975697 /nfs/dbraw/zinc/97/56/97/522975697.db2.gz KJWRHNRJKVYNJN-HXUWFJFHSA-N 1 2 487.553 1.822 50 0 JDAALO COCc1ccc(C[N@@H+]2CCc3c(C(=O)N4CCCC[C@@H]4C(=O)OC)c(OC)cc(=O)n3CC2)o1 ZINC000014987210 522975705 /nfs/dbraw/zinc/97/57/05/522975705.db2.gz KJWRHNRJKVYNJN-HXUWFJFHSA-N 1 2 487.553 1.822 50 0 JDAALO COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N1CC2 ZINC000020153391 523044303 /nfs/dbraw/zinc/04/43/03/523044303.db2.gz NNBDFQFKUCNJKQ-DNQXCXABSA-N 1 2 465.550 1.989 50 0 JDAALO CCn1c(=O)c(C(=O)CN2CC[NH+](Cc3cccs3)CC2)c(N)n(Cc2ccccc2)c1=O ZINC000022804583 523101487 /nfs/dbraw/zinc/10/14/87/523101487.db2.gz BLMXGVPTCSABPX-UHFFFAOYSA-N 1 2 467.595 1.722 50 0 JDAALO COc1ccc(-c2csc3[nH]c(CN(C)C[C@H](O)C[NH+]4CCOCC4)nc(=O)c23)cc1OC ZINC000036207759 523172312 /nfs/dbraw/zinc/17/23/12/523172312.db2.gz NIWQRSWXCBZRSD-INIZCTEOSA-N 1 2 474.583 1.794 50 0 JDAALO COc1ccc(-c2nnc3ccc(N4CCC(C(=O)NCC[NH+]5CCOCC5)CC4)nn32)cc1 ZINC000033260055 523266689 /nfs/dbraw/zinc/26/66/89/523266689.db2.gz LRSFWRCPYOPCTH-UHFFFAOYSA-N 1 2 465.558 1.465 50 0 JDAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022779690 523747766 /nfs/dbraw/zinc/74/77/66/523747766.db2.gz AVBVPMPFNOJENT-VWLOTQADSA-N 1 2 479.537 1.421 50 0 JDAALO CN1CC[NH+]([C@H](CNC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2cccs2)CC1 ZINC000048324742 523920206 /nfs/dbraw/zinc/92/02/06/523920206.db2.gz SACNHRWNTBFGJQ-NTKDMRAZSA-N 1 2 467.595 1.546 50 0 JDAALO CN(C)C(=O)CN1CCN(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)CC1 ZINC000035279374 523987008 /nfs/dbraw/zinc/98/70/08/523987008.db2.gz TXNSEFQAKLVMGW-UHFFFAOYSA-N 1 2 471.631 1.188 50 0 JDAALO COc1cccc([C@]2(CC(=O)N3CC[NH+](CC(=O)N(C)C)CC3)CC(=O)N(C3CCCC3)C2=O)c1 ZINC000039394573 524192842 /nfs/dbraw/zinc/19/28/42/524192842.db2.gz JBQPZIZMXSPQQV-SANMLTNESA-N 1 2 484.597 1.257 50 0 JDAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000022798766 524258934 /nfs/dbraw/zinc/25/89/34/524258934.db2.gz RPZMNMTXAMCRAI-SFHVURJKSA-N 1 2 477.631 1.084 50 0 JDAALO COc1ccc(Cn2nnnc2SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023909447 524268232 /nfs/dbraw/zinc/26/82/32/524268232.db2.gz GQZXBNLFKQAOKT-UHFFFAOYSA-N 1 2 482.566 1.895 50 0 JDAALO COc1ccc(F)c(C[N@H+]2CCc3c(C(=O)NCc4nonc4C)c(OC)cc(=O)n3CC2)c1 ZINC000014888822 524272313 /nfs/dbraw/zinc/27/23/13/524272313.db2.gz KWOCSWYCFFLTAH-UHFFFAOYSA-N 1 2 471.489 1.684 50 0 JDAALO COc1ccc(F)c(C[N@@H+]2CCc3c(C(=O)NCc4nonc4C)c(OC)cc(=O)n3CC2)c1 ZINC000014888822 524272321 /nfs/dbraw/zinc/27/23/21/524272321.db2.gz KWOCSWYCFFLTAH-UHFFFAOYSA-N 1 2 471.489 1.684 50 0 JDAALO COc1ccc(F)cc1CN1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000022798176 524311147 /nfs/dbraw/zinc/31/11/47/524311147.db2.gz VLZOMODSGICSJC-UHFFFAOYSA-N 1 2 490.601 1.485 50 0 JDAALO Cc1cc(C)cc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccccc3C)c2=O)c1 ZINC000036094065 524357953 /nfs/dbraw/zinc/35/79/53/524357953.db2.gz SGGOLWKLJZHSPH-UHFFFAOYSA-N 1 2 477.565 1.430 50 0 JDAALO Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000033255743 524432531 /nfs/dbraw/zinc/43/25/31/524432531.db2.gz UPRHWEBKLSITDZ-PMACEKPBSA-N 1 2 463.600 1.671 50 0 JDAALO Cc1ccc(Cn2c(=O)c(N3CCC[C@@H](C(=O)NCC[NH+]4CCOCC4)C3)nc3cccnc32)cc1 ZINC000033259718 524763220 /nfs/dbraw/zinc/76/32/20/524763220.db2.gz VKHVVVFBPGSUEI-JOCHJYFZSA-N 1 2 490.608 1.813 50 0 JDAALO Cc1ccc(Cn2c(=O)c(N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)nc3cccnc32)cc1 ZINC000033259158 524763239 /nfs/dbraw/zinc/76/32/39/524763239.db2.gz HIHQCPFSGHBPAR-UHFFFAOYSA-N 1 2 490.608 1.813 50 0 JDAALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)C1 ZINC000022797992 524879043 /nfs/dbraw/zinc/87/90/43/524879043.db2.gz NVEJFIGEHSCYFP-HOTGVXAUSA-N 1 2 461.632 1.396 50 0 JDAALO Cc1ccc(NC(=O)N2CC(=O)N(CC(=O)NCC[NH+]3CCOCC3)c3ccccc32)cc1 ZINC000064971486 525117284 /nfs/dbraw/zinc/11/72/84/525117284.db2.gz IQIFUNUPCUBPIJ-UHFFFAOYSA-N 1 2 451.527 1.829 50 0 JDAALO C[C@]1(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000014971822 525239215 /nfs/dbraw/zinc/23/92/15/525239215.db2.gz GPIDBTWYAVZGSE-RUZDIDTESA-N 1 2 467.570 1.592 50 0 JDAALO Cc1ccccc1[C@@]1(CC(=O)N2CC[NH+](CC(=O)N(C)C)CC2)CC(=O)N(Cc2ccccc2)C1=O ZINC000014883455 525399452 /nfs/dbraw/zinc/39/94/52/525399452.db2.gz KRHIXAFDQBZKPI-MUUNZHRXSA-N 1 2 490.604 1.814 50 0 JDAALO Cc1c(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)n(C)c(=O)n1C ZINC000022610844 525885296 /nfs/dbraw/zinc/88/52/96/525885296.db2.gz NYAJPHZEEQSFQX-UHFFFAOYSA-N 1 2 468.579 1.488 50 0 JDAALO COc1cccc(CN2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)c1OC ZINC000014985324 525954008 /nfs/dbraw/zinc/95/40/08/525954008.db2.gz IZEUUNFSDFJHFS-UHFFFAOYSA-N 1 2 495.580 1.949 50 0 JDAALO COc1cccc(C[N@H+]2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)c1OC ZINC000014985324 525954019 /nfs/dbraw/zinc/95/40/19/525954019.db2.gz IZEUUNFSDFJHFS-UHFFFAOYSA-N 1 2 495.580 1.949 50 0 JDAALO COc1cccc(C[N@@H+]2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)c1OC ZINC000014985324 525954025 /nfs/dbraw/zinc/95/40/25/525954025.db2.gz IZEUUNFSDFJHFS-UHFFFAOYSA-N 1 2 495.580 1.949 50 0 JDAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022928507 526146251 /nfs/dbraw/zinc/14/62/51/526146251.db2.gz ZSMDFMGCDXPSBC-HXUWFJFHSA-N 1 2 491.658 1.428 50 0 JDAALO O=C([C@H]1CCCN(S(=O)(=O)c2ccc(-c3cc[nH]n3)o2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033262238 526538732 /nfs/dbraw/zinc/53/87/32/526538732.db2.gz PKDXOMIHPHGZIQ-KRWDZBQOSA-N 1 2 470.555 1.814 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1ccccc1I ZINC000022832558 526769465 /nfs/dbraw/zinc/76/94/65/526769465.db2.gz YWQRCYZQDLGFFY-UHFFFAOYSA-N 1 2 456.328 1.470 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000022921634 526770272 /nfs/dbraw/zinc/77/02/72/526770272.db2.gz VKOLIOBPXMIIEL-UHFFFAOYSA-N 1 2 491.658 1.430 50 0 JDAALO O=C(CN1CC[NH+](CCOc2ccc(Cl)cc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000022782869 526770779 /nfs/dbraw/zinc/77/07/79/526770779.db2.gz CWCVOGAYPTVAGG-UHFFFAOYSA-N 1 2 463.966 1.622 50 0 JDAALO O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000023028617 526853943 /nfs/dbraw/zinc/85/39/43/526853943.db2.gz VTLYBLSDXOAWFK-UHFFFAOYSA-N 1 2 461.316 1.466 50 0 JDAALO NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1 ZINC000021608318 527061021 /nfs/dbraw/zinc/06/10/21/527061021.db2.gz GMKCYTMPXZCLBR-UHFFFAOYSA-N 1 2 481.578 1.949 50 0 JDAALO O=CN1CCCN(C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000012431607 527140612 /nfs/dbraw/zinc/14/06/12/527140612.db2.gz BKUVAIGKPUFZDK-QHCPKHFHSA-N 1 2 450.539 1.860 50 0 JDAALO O=CN1CCCN(C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000012431607 527140616 /nfs/dbraw/zinc/14/06/16/527140616.db2.gz BKUVAIGKPUFZDK-QHCPKHFHSA-N 1 2 450.539 1.860 50 0 JDAALO O=CN1CCCN(C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000012431608 527140768 /nfs/dbraw/zinc/14/07/68/527140768.db2.gz BKUVAIGKPUFZDK-HSZRJFAPSA-N 1 2 450.539 1.860 50 0 JDAALO O=CN1CCCN(C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000012431608 527140775 /nfs/dbraw/zinc/14/07/75/527140775.db2.gz BKUVAIGKPUFZDK-HSZRJFAPSA-N 1 2 450.539 1.860 50 0 JDAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(F)cc1 ZINC000013636438 527151799 /nfs/dbraw/zinc/15/17/99/527151799.db2.gz QVSXOSVFIWCUTL-NRFANRHFSA-N 1 2 487.963 1.957 50 0 JDAALO O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C2)s1 ZINC000033263200 527205638 /nfs/dbraw/zinc/20/56/38/527205638.db2.gz NSFQSXPDJAEGHX-OAHLLOKOSA-N 1 2 490.561 1.230 50 0 JDAALO Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000018122092 527284992 /nfs/dbraw/zinc/28/49/92/527284992.db2.gz KGYPDXJNMXPZFR-UHFFFAOYSA-N 1 2 497.017 1.536 50 0 JDAALO O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCC[NH+]1CCOCC1 ZINC000020415844 527424015 /nfs/dbraw/zinc/42/40/15/527424015.db2.gz BPFIGKXIMPFDKG-UHFFFAOYSA-N 1 2 463.513 1.987 50 0 JDAALO Cc1nn(CC(=O)NCC[NH+]2CCOCC2)c(=O)c2c1nn(-c1ccc(F)cc1)c2-n1cccc1 ZINC000033058079 527702122 /nfs/dbraw/zinc/70/21/22/527702122.db2.gz ZEIJHXBOSXXUDR-UHFFFAOYSA-N 1 2 479.516 1.269 50 0 JDAALO Cn1c2nc(C[NH+]3CCC(C(N)=O)CC3)n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000002325471 554149110 /nfs/dbraw/zinc/14/91/10/554149110.db2.gz AGRUVBABUULJMP-UHFFFAOYSA-N 1 2 460.538 1.333 50 0 JDAALO CCOC(=O)C[C@@H](Nc1nc(N2CCOCC2)nc(N2CCOCC2)[nH+]1)c1ccc(C)cc1 ZINC000008856577 554752457 /nfs/dbraw/zinc/75/24/57/554752457.db2.gz NMMVQJDEIMPUJV-LJQANCHMSA-N 1 2 456.547 1.960 50 0 JDAALO CC[N@H+](CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008860908 554757517 /nfs/dbraw/zinc/75/75/17/554757517.db2.gz HXORHONTPMLPJJ-UHFFFAOYSA-N 1 2 475.567 1.939 50 0 JDAALO CC[N@@H+](CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008860908 554757520 /nfs/dbraw/zinc/75/75/20/554757520.db2.gz HXORHONTPMLPJJ-UHFFFAOYSA-N 1 2 475.567 1.939 50 0 JDAALO COc1ccc(C[N@H+](C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c(OC)c1OC ZINC000009125062 554917098 /nfs/dbraw/zinc/91/70/98/554917098.db2.gz QXYWZFJQSZBHFA-UHFFFAOYSA-N 1 2 482.537 1.518 50 0 JDAALO COc1ccc(C[N@@H+](C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c(OC)c1OC ZINC000009125062 554917100 /nfs/dbraw/zinc/91/71/00/554917100.db2.gz QXYWZFJQSZBHFA-UHFFFAOYSA-N 1 2 482.537 1.518 50 0 JDAALO COc1ccc(CCNC(=O)c2ccccc2NC(=O)C[NH+]2CCC(NS(C)(=O)=O)CC2)cc1 ZINC000009377047 555138353 /nfs/dbraw/zinc/13/83/53/555138353.db2.gz JXLXYMVGOWTFBS-UHFFFAOYSA-N 1 2 488.610 1.620 50 0 JDAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)cn3C2CC2)CC1 ZINC000009422142 555187714 /nfs/dbraw/zinc/18/77/14/555187714.db2.gz RXMZQMAENKOCMY-OAHLLOKOSA-N 1 2 476.574 1.534 50 0 JDAALO O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009529902 555324408 /nfs/dbraw/zinc/32/44/08/555324408.db2.gz AUOGUUWZTRHINU-QZTJIDSGSA-N 1 2 457.581 1.724 50 0 JDAALO O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009529901 555324424 /nfs/dbraw/zinc/32/44/24/555324424.db2.gz AUOGUUWZTRHINU-ROUUACIJSA-N 1 2 457.581 1.724 50 0 JDAALO CCN(C(=O)C[N@H+](C)Cc1cccc(OC)c1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009666097 555377893 /nfs/dbraw/zinc/37/78/93/555377893.db2.gz HKWUIKAVXBVWRU-UHFFFAOYSA-N 1 2 481.553 1.669 50 0 JDAALO CCN(C(=O)C[N@@H+](C)Cc1cccc(OC)c1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009666097 555377894 /nfs/dbraw/zinc/37/78/94/555377894.db2.gz HKWUIKAVXBVWRU-UHFFFAOYSA-N 1 2 481.553 1.669 50 0 JDAALO CCOC(=O)C1CC[NH+](CC(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)CC1 ZINC000013365045 555388596 /nfs/dbraw/zinc/38/85/96/555388596.db2.gz VEJQOWOEWHEIGR-UHFFFAOYSA-N 1 2 471.558 1.051 50 0 JDAALO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009741155 555472418 /nfs/dbraw/zinc/47/24/18/555472418.db2.gz GBAWVYQVUYDXJS-JOCHJYFZSA-N 1 2 483.594 1.493 50 0 JDAALO Cn1cc(I)c(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCOCC2)n1 ZINC000019840567 555508651 /nfs/dbraw/zinc/50/86/51/555508651.db2.gz RDWAJVHVWNRDNV-UHFFFAOYSA-N 1 2 480.310 1.959 50 0 JDAALO CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CC[NH+](C)CC1 ZINC000019852361 555511483 /nfs/dbraw/zinc/51/14/83/555511483.db2.gz UYVBXPJLKOBZIF-UHFFFAOYSA-N 1 2 450.996 1.790 50 0 JDAALO Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N1CC[NH+](C)CC1 ZINC000019852368 555511533 /nfs/dbraw/zinc/51/15/33/555511533.db2.gz BWIOXMJOAYZZGU-UHFFFAOYSA-N 1 2 456.494 1.881 50 0 JDAALO Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019857032 555518563 /nfs/dbraw/zinc/51/85/63/555518563.db2.gz VIZOKYQFIHBCSP-UHFFFAOYSA-N 1 2 461.482 1.742 50 0 JDAALO O=C(CSc1nnc(C[NH+]2CCCC2)o1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009812636 555520557 /nfs/dbraw/zinc/52/05/57/555520557.db2.gz JBIADCWHICGQOR-UHFFFAOYSA-N 1 2 467.573 1.417 50 0 JDAALO O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019867396 555521436 /nfs/dbraw/zinc/52/14/36/555521436.db2.gz CVBROWUYAHPNRC-UHFFFAOYSA-N 1 2 473.551 1.394 50 0 JDAALO COc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000019897177 555532936 /nfs/dbraw/zinc/53/29/36/555532936.db2.gz FVXVJEHRCPQBSN-UHFFFAOYSA-N 1 2 461.540 1.389 50 0 JDAALO CC(=O)Nc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000019908996 555537072 /nfs/dbraw/zinc/53/70/72/555537072.db2.gz BFEUCFHAPVJTDT-OAQYLSRUSA-N 1 2 490.582 1.350 50 0 JDAALO CCOc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)C2CCCCC2)cc1 ZINC000019943185 555561557 /nfs/dbraw/zinc/56/15/57/555561557.db2.gz SSACIFQXWHLXQC-UHFFFAOYSA-N 1 2 453.605 1.857 50 0 JDAALO Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013690449 555584070 /nfs/dbraw/zinc/58/40/70/555584070.db2.gz DNNGDBHIVBYWDD-SFHVURJKSA-N 1 2 477.608 1.814 50 0 JDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000013691775 555586199 /nfs/dbraw/zinc/58/61/99/555586199.db2.gz AAWPIRAFDGXDPP-UHFFFAOYSA-N 1 2 471.583 1.790 50 0 JDAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCC(C(N)=O)CC2)cn3C2CC2)CC1 ZINC000013721887 555597533 /nfs/dbraw/zinc/59/75/33/555597533.db2.gz BKQCPTWEHAZDEU-UHFFFAOYSA-N 1 2 469.561 1.955 50 0 JDAALO CCc1ccc(N2C[C@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)cc1 ZINC000020059906 555622898 /nfs/dbraw/zinc/62/28/98/555622898.db2.gz ZPJFTBGOKRXOEF-KRWDZBQOSA-N 1 2 452.559 1.579 50 0 JDAALO CCc1ccc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)cc1 ZINC000020059904 555622998 /nfs/dbraw/zinc/62/29/98/555622998.db2.gz ZPJFTBGOKRXOEF-QGZVFWFLSA-N 1 2 452.559 1.579 50 0 JDAALO COc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000013858128 555636455 /nfs/dbraw/zinc/63/64/55/555636455.db2.gz ATQJLCVEJLREMI-UHFFFAOYSA-N 1 2 467.975 1.992 50 0 JDAALO CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020110130 555646001 /nfs/dbraw/zinc/64/60/01/555646001.db2.gz WEVWBJMZRGGKEH-GOSISDBHSA-N 1 2 455.968 1.965 50 0 JDAALO CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020110130 555646002 /nfs/dbraw/zinc/64/60/02/555646002.db2.gz WEVWBJMZRGGKEH-GOSISDBHSA-N 1 2 455.968 1.965 50 0 JDAALO COc1ccc(-n2c(=O)[nH]c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c2O)cc1 ZINC000020111571 555648434 /nfs/dbraw/zinc/64/84/34/555648434.db2.gz NYFNBXHGOMMVSX-GOSISDBHSA-N 1 2 453.451 1.555 50 0 biogenic JDAALO COc1ccc(-n2c(=O)[nH]c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c2O)cc1 ZINC000020111571 555648439 /nfs/dbraw/zinc/64/84/39/555648439.db2.gz NYFNBXHGOMMVSX-GOSISDBHSA-N 1 2 453.451 1.555 50 0 biogenic JDAALO C[NH+]1CCN(n2c3c(c(SCC(=O)N4CCN(c5ccccc5)CC4)nc2=O)CCC3)CC1 ZINC000010255110 555662654 /nfs/dbraw/zinc/66/26/54/555662654.db2.gz WBWIFKBMSSXHAM-UHFFFAOYSA-N 1 2 468.627 1.056 50 0 JDAALO CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCC3)c1 ZINC000010255095 555662682 /nfs/dbraw/zinc/66/26/82/555662682.db2.gz IEQNYSARLSNKCQ-UHFFFAOYSA-N 1 2 456.572 1.305 50 0 JDAALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCO4)c3c2CCCC3)CC1 ZINC000010255162 555662990 /nfs/dbraw/zinc/66/29/90/555662990.db2.gz YCFNZLRUGPEGRH-UHFFFAOYSA-N 1 2 457.556 1.465 50 0 JDAALO COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N1CC2 ZINC000020153387 555672360 /nfs/dbraw/zinc/67/23/60/555672360.db2.gz NNBDFQFKUCNJKQ-BJKOFHAPSA-N 1 2 465.550 1.989 50 0 JDAALO O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014021441 555672974 /nfs/dbraw/zinc/67/29/74/555672974.db2.gz FMRKKGKRPOWHSC-UHFFFAOYSA-N 1 2 471.579 1.600 50 0 JDAALO Cc1ccn2cc(C(=O)Nc3ccc(S(=O)(=O)NCCC[NH+]4CCOCC4)cc3)nc2c1 ZINC000014083443 555682347 /nfs/dbraw/zinc/68/23/47/555682347.db2.gz QBLJTEDVIOPYBD-UHFFFAOYSA-N 1 2 457.556 1.896 50 0 JDAALO C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000014112771 555690937 /nfs/dbraw/zinc/69/09/37/555690937.db2.gz IHTJKQNCLPWZKW-SQJMNOBHSA-N 1 2 486.638 1.571 50 0 JDAALO Cc1ccc(OC[C@@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)n(C)c(=O)n3C)cc1C ZINC000010385046 555703106 /nfs/dbraw/zinc/70/31/06/555703106.db2.gz REVQLJOUBIMWIX-SFHVURJKSA-N 1 2 481.557 1.189 50 0 JDAALO COc1cc2nc(=S)n3c(O)c(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)[nH]c3c2cc1OC ZINC000020234117 555725629 /nfs/dbraw/zinc/72/56/29/555725629.db2.gz BUGOGONJKWSKEB-MRXNPFEDSA-N 1 2 494.577 1.896 50 0 JDAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)C1CCN(C(=O)c2ccco2)CC1 ZINC000014189985 555728194 /nfs/dbraw/zinc/72/81/94/555728194.db2.gz LVACTKKWOAZFAK-UHFFFAOYSA-N 1 2 490.582 1.715 50 0 JDAALO CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000014200252 555731646 /nfs/dbraw/zinc/73/16/46/555731646.db2.gz JBRWZSXCDVCKSI-UHFFFAOYSA-N 1 2 459.572 1.237 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCC[NH+]1CCOCC1)cn2C ZINC000020240225 555734887 /nfs/dbraw/zinc/73/48/87/555734887.db2.gz UWZGDWCKESJNMN-UHFFFAOYSA-N 1 2 464.588 1.021 50 0 JDAALO COCCN(C(=O)C[N@H+](C)Cc1ccccc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000014242759 555744837 /nfs/dbraw/zinc/74/48/37/555744837.db2.gz NYGZGYOASXIMOL-UHFFFAOYSA-N 1 2 496.406 1.649 50 0 JDAALO COCCN(C(=O)C[N@@H+](C)Cc1ccccc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000014242759 555744838 /nfs/dbraw/zinc/74/48/38/555744838.db2.gz NYGZGYOASXIMOL-UHFFFAOYSA-N 1 2 496.406 1.649 50 0 JDAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)CCN1C(=O)c2ccccc2C1=O ZINC000014245527 555747919 /nfs/dbraw/zinc/74/79/19/555747919.db2.gz SUZXZLWBZGVLBL-UHFFFAOYSA-N 1 2 486.550 1.256 50 0 JDAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[NH+]1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)C2=O ZINC000014254416 555755790 /nfs/dbraw/zinc/75/57/90/555755790.db2.gz HNXJOTMGJKBWMA-UHFFFAOYSA-N 1 2 485.541 1.598 50 0 JDAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@H](C)NC(=O)C(=O)N2CCOCC2)CC1 ZINC000020289634 555760960 /nfs/dbraw/zinc/76/09/60/555760960.db2.gz OBPBODLDHWQODQ-AVRDEDQJSA-N 1 2 472.611 1.984 50 0 JDAALO CN1CCN(C(=O)CSc2nc3ccccc3nc2SCC(=O)N2CC[NH+](C)CC2)CC1 ZINC000020347294 555779731 /nfs/dbraw/zinc/77/97/31/555779731.db2.gz BBBMQXJLTZOLNS-UHFFFAOYSA-N 1 2 474.656 1.362 50 0 JDAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3ncc4ccsc4c3=O)CC2)c(OC)c1OC ZINC000020355427 555783545 /nfs/dbraw/zinc/78/35/45/555783545.db2.gz QWSRUGKSQMIVRO-UHFFFAOYSA-N 1 2 458.540 1.828 50 0 JDAALO COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2cn3ccccc3[nH+]2)c1OC ZINC000011664865 555794671 /nfs/dbraw/zinc/79/46/71/555794671.db2.gz SRCMTUIEOTWMLJ-IBGZPJMESA-N 1 2 451.527 1.401 50 0 JDAALO CCCN(C(=O)CSc1[nH+]cnc2c1cnn2C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000011680386 555798986 /nfs/dbraw/zinc/79/89/86/555798986.db2.gz MNNPNJZCPVCHMJ-UHFFFAOYSA-N 1 2 480.554 1.379 50 0 JDAALO CCCc1cc(CN(C)C(=O)COc2ccc(N3CCN(c4cccc[nH+]4)CC3)nn2)[nH]n1 ZINC000011788161 555822412 /nfs/dbraw/zinc/82/24/12/555822412.db2.gz HXXREZPDFHDQHM-UHFFFAOYSA-N 1 2 450.547 1.911 50 0 JDAALO CCCc1cc(CN(C)C(=O)COc2ccc(N3CCN(c4cccc[nH+]4)CC3)nn2)n[nH]1 ZINC000011788161 555822415 /nfs/dbraw/zinc/82/24/15/555822415.db2.gz HXXREZPDFHDQHM-UHFFFAOYSA-N 1 2 450.547 1.911 50 0 JDAALO Cn1nc(C(=O)NCC[NH+]2CCOCC2)c2c1CCN(C(=O)c1cccc(-c3ccco3)c1)C2 ZINC000014535115 555823984 /nfs/dbraw/zinc/82/39/84/555823984.db2.gz QWJFKQDJANJRCA-UHFFFAOYSA-N 1 2 463.538 1.941 50 0 JDAALO COCCCN1C(=O)C[C@](CC(=O)N2CCN(Cc3[nH+]ccn3C)CC2)(c2ccccc2C)C1=O ZINC000011789908 555825406 /nfs/dbraw/zinc/82/54/06/555825406.db2.gz NMVZJQLKPPCQDY-AREMUKBSSA-N 1 2 481.597 1.496 50 0 JDAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccc2c(c1)OCCO2 ZINC000020573982 555826800 /nfs/dbraw/zinc/82/68/00/555826800.db2.gz LQUYOAKKIMCJHO-UHFFFAOYSA-N 1 2 472.567 1.566 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000020590239 555837940 /nfs/dbraw/zinc/83/79/40/555837940.db2.gz HNMASOYLTKKXKY-UHFFFAOYSA-N 1 2 470.961 1.800 50 0 JDAALO CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)N2CC[NH+](C)CC2)c(=O)c2cc3c(cc21)OCO3 ZINC000020592306 555838626 /nfs/dbraw/zinc/83/86/26/555838626.db2.gz LDSHOXJGBDONLM-SFHVURJKSA-N 1 2 456.543 1.669 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CC[N@@H+](Cc1cc(F)ccc1F)CC2 ZINC000020598519 555840542 /nfs/dbraw/zinc/84/05/42/555840542.db2.gz OCHJKFHAVJJTOG-UHFFFAOYSA-N 1 2 459.453 1.815 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CC[N@H+](Cc1cc(F)ccc1F)CC2 ZINC000020598519 555840545 /nfs/dbraw/zinc/84/05/45/555840545.db2.gz OCHJKFHAVJJTOG-UHFFFAOYSA-N 1 2 459.453 1.815 50 0 JDAALO COc1ccc([C@]2(C)NC(=O)N(NC(=O)C[N@H+](C)Cc3ccc(OC)cc3OC)C2=O)cc1 ZINC000022060239 555867629 /nfs/dbraw/zinc/86/76/29/555867629.db2.gz QQCVECXQILBSFW-QHCPKHFHSA-N 1 2 456.499 1.643 50 0 JDAALO COc1ccc([C@]2(C)NC(=O)N(NC(=O)C[N@@H+](C)Cc3ccc(OC)cc3OC)C2=O)cc1 ZINC000022060239 555867633 /nfs/dbraw/zinc/86/76/33/555867633.db2.gz QQCVECXQILBSFW-QHCPKHFHSA-N 1 2 456.499 1.643 50 0 JDAALO COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cn3ccc(C)cc3[nH+]2)c(OC)c1 ZINC000011932707 555869666 /nfs/dbraw/zinc/86/96/66/555869666.db2.gz BAEYCPABQTWUOX-HXUWFJFHSA-N 1 2 451.527 1.667 50 0 JDAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 ZINC000015136091 555880079 /nfs/dbraw/zinc/88/00/79/555880079.db2.gz FGBWHEHGWZBSOI-UHFFFAOYSA-N 1 2 471.583 1.862 50 0 JDAALO C[NH+](C)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1)c1ccco1 ZINC000011997972 555880360 /nfs/dbraw/zinc/88/03/60/555880360.db2.gz MZTFFQKPKFBCON-INIZCTEOSA-N 1 2 455.558 1.563 50 0 JDAALO Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@H](c1ccco1)[NH+](C)C ZINC000011998013 555880365 /nfs/dbraw/zinc/88/03/65/555880365.db2.gz DGCJUJRPQAKTSX-GDBMZVCRSA-N 1 2 455.558 1.482 50 0 JDAALO C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1)c1ccco1 ZINC000011997974 555880386 /nfs/dbraw/zinc/88/03/86/555880386.db2.gz MZTFFQKPKFBCON-MRXNPFEDSA-N 1 2 455.558 1.563 50 0 JDAALO CN(C)S(=O)(=O)c1ccc(SCC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)nc1 ZINC000022201186 555884628 /nfs/dbraw/zinc/88/46/28/555884628.db2.gz SUPBLPQANFJSSU-SFHVURJKSA-N 1 2 464.613 1.441 50 0 JDAALO CN(C)S(=O)(=O)c1ccc(SCC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)nc1 ZINC000022201186 555884630 /nfs/dbraw/zinc/88/46/30/555884630.db2.gz SUPBLPQANFJSSU-SFHVURJKSA-N 1 2 464.613 1.441 50 0 JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)NCCCO)[N@H+](C)CC3)OCO2 ZINC000015415048 555906982 /nfs/dbraw/zinc/90/69/82/555906982.db2.gz BIXVETHIBHHCOG-IBGZPJMESA-N 1 2 466.498 1.089 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)NCCCO)[N@@H+](C)CC3)OCO2 ZINC000015415048 555906985 /nfs/dbraw/zinc/90/69/85/555906985.db2.gz BIXVETHIBHHCOG-IBGZPJMESA-N 1 2 466.498 1.089 50 0 biogenic JDAALO Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000015474008 555910486 /nfs/dbraw/zinc/91/04/86/555910486.db2.gz KTKVBQMIGCLWOR-UHFFFAOYSA-N 1 2 458.584 1.950 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@H+](Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)C1 ZINC000022287075 555917859 /nfs/dbraw/zinc/91/78/59/555917859.db2.gz RQXVJJUITPRIBA-QGZVFWFLSA-N 1 2 464.588 1.852 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)C1 ZINC000022287075 555917863 /nfs/dbraw/zinc/91/78/63/555917863.db2.gz RQXVJJUITPRIBA-QGZVFWFLSA-N 1 2 464.588 1.852 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2cccc(C)c2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022406106 555929371 /nfs/dbraw/zinc/92/93/71/555929371.db2.gz ONIISBHWTWDPPZ-UHFFFAOYSA-N 1 2 450.543 1.455 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccc(C)cc2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022409208 555929911 /nfs/dbraw/zinc/92/99/11/555929911.db2.gz RPXLJWPTXLZONK-UHFFFAOYSA-N 1 2 450.543 1.455 50 0 JDAALO O=C(COc1ccc(Cl)cc1)NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012163155 555931535 /nfs/dbraw/zinc/93/15/35/555931535.db2.gz CDWZSRIBQAXWIR-UHFFFAOYSA-N 1 2 452.964 1.772 50 0 JDAALO O=C(NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1cc(=O)c2ccccc2o1 ZINC000012163345 555931901 /nfs/dbraw/zinc/93/19/01/555931901.db2.gz GZPREIBOIIZELN-UHFFFAOYSA-N 1 2 456.524 1.460 50 0 JDAALO CC[N@H+](CCCNC(=O)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)c1cccc(C)c1 ZINC000015677776 555941891 /nfs/dbraw/zinc/94/18/91/555941891.db2.gz SIGMJJHMNAUHFU-FQEVSTJZSA-N 1 2 452.621 1.617 50 0 JDAALO CC[N@@H+](CCCNC(=O)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)c1cccc(C)c1 ZINC000015677776 555941893 /nfs/dbraw/zinc/94/18/93/555941893.db2.gz SIGMJJHMNAUHFU-FQEVSTJZSA-N 1 2 452.621 1.617 50 0 JDAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC[C@@H]1CCCO1 ZINC000022851455 555957575 /nfs/dbraw/zinc/95/75/75/555957575.db2.gz OMGVNTFBHUGSLZ-FCHUYYIVSA-N 1 2 498.555 1.829 50 0 JDAALO CCc1nnc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)s1 ZINC000022908883 555965688 /nfs/dbraw/zinc/96/56/88/555965688.db2.gz XAFNLLHDYYIXIQ-UHFFFAOYSA-N 1 2 450.590 1.209 50 0 JDAALO COc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)c(OC)c1 ZINC000022908847 555965708 /nfs/dbraw/zinc/96/57/08/555965708.db2.gz DHKQIGYUIREXKE-UHFFFAOYSA-N 1 2 474.583 1.812 50 0 JDAALO CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)c1 ZINC000022908892 555965890 /nfs/dbraw/zinc/96/58/90/555965890.db2.gz MNPMBKNOPOAKKT-UHFFFAOYSA-N 1 2 456.568 1.998 50 0 JDAALO COC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)cc1 ZINC000022909127 555966854 /nfs/dbraw/zinc/96/68/54/555966854.db2.gz HHEYSGMBZBKKNZ-UHFFFAOYSA-N 1 2 486.594 1.972 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCCCC2)CC1)Nc1cccc(I)c1 ZINC000022913973 555968916 /nfs/dbraw/zinc/96/89/16/555968916.db2.gz FBPVFKXOWXRPSU-UHFFFAOYSA-N 1 2 470.355 1.860 50 0 JDAALO CCN(CC(=O)NCc1cccs1)C(=O)C[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022913441 555969059 /nfs/dbraw/zinc/96/90/59/555969059.db2.gz ZJBVIMDLYRUCLX-UHFFFAOYSA-N 1 2 451.637 1.135 50 0 JDAALO CCN(CC(=O)NCc1cccs1)C(=O)C[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022913441 555969060 /nfs/dbraw/zinc/96/90/60/555969060.db2.gz ZJBVIMDLYRUCLX-UHFFFAOYSA-N 1 2 451.637 1.135 50 0 JDAALO COCCN(C(=O)CN1CC[NH+](Cc2cccc3ccccc32)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000022915028 555969816 /nfs/dbraw/zinc/96/98/16/555969816.db2.gz HIBYAMIFAZDQRM-QFIPXVFZSA-N 1 2 459.612 1.620 50 0 JDAALO CC(=O)c1ccc(N2CCN(C(=O)CN3CCC[N@H+](CC(=O)NC(C)(C)C)CC3)CC2)c(F)c1 ZINC000022924033 555976614 /nfs/dbraw/zinc/97/66/14/555976614.db2.gz PEGSXFOEFYECML-UHFFFAOYSA-N 1 2 475.609 1.599 50 0 JDAALO CC(=O)c1ccc(N2CCN(C(=O)CN3CCC[N@@H+](CC(=O)NC(C)(C)C)CC3)CC2)c(F)c1 ZINC000022924033 555976616 /nfs/dbraw/zinc/97/66/16/555976616.db2.gz PEGSXFOEFYECML-UHFFFAOYSA-N 1 2 475.609 1.599 50 0 JDAALO Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000015734455 555980482 /nfs/dbraw/zinc/98/04/82/555980482.db2.gz FNFXPCXMBOWNFX-UHFFFAOYSA-N 1 2 476.585 1.792 50 0 JDAALO COc1ccc(C2=NN(C(=O)CN3CC[NH+](CC(=O)N4CCOCC4)CC3)[C@H](c3ccco3)C2)cc1 ZINC000022932070 555984784 /nfs/dbraw/zinc/98/47/84/555984784.db2.gz GMDKLGRFVBAGLP-QHCPKHFHSA-N 1 2 495.580 1.442 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1ccc(I)cc1 ZINC000022935061 555987938 /nfs/dbraw/zinc/98/79/38/555987938.db2.gz FSFWAJWBWDEZLV-UHFFFAOYSA-N 1 2 456.328 1.470 50 0 JDAALO C[NH+]1CCN(C2(CNC(=O)COc3ccc4nc5n(c(=O)c4c3)CCC5)CCCCC2)CC1 ZINC000022935364 555988140 /nfs/dbraw/zinc/98/81/40/555988140.db2.gz SESLJAJYFZOFHM-UHFFFAOYSA-N 1 2 453.587 1.788 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)N2C(C)=O ZINC000015775918 555995284 /nfs/dbraw/zinc/99/52/84/555995284.db2.gz HWDAEBZLHYIYPO-JOCHJYFZSA-N 1 2 485.610 1.739 50 0 JDAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996735 555996615 /nfs/dbraw/zinc/99/66/15/555996615.db2.gz UXHCBGPDBUTTFC-UHFFFAOYSA-N 1 2 488.566 1.398 50 0 JDAALO Cc1ccccc1N(CC(=O)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1)S(C)(=O)=O ZINC000023099043 556007847 /nfs/dbraw/zinc/00/78/47/556007847.db2.gz TWAMMNPESFDYBD-UHFFFAOYSA-N 1 2 469.567 1.113 50 0 JDAALO O=C(NCc1cn2ccccc2[nH+]1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000012540196 556013969 /nfs/dbraw/zinc/01/39/69/556013969.db2.gz UQBAULFYQAQKJC-UHFFFAOYSA-N 1 2 485.566 1.122 50 0 JDAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCC[NH+]3CCOCC3)c12 ZINC000023128262 556017276 /nfs/dbraw/zinc/01/72/76/556017276.db2.gz BYLLVUCQAYQGSY-INIZCTEOSA-N 1 2 489.623 1.890 50 0 JDAALO CCc1ccc(C(=O)N2CC[NH+]([C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 ZINC000023148138 556023530 /nfs/dbraw/zinc/02/35/30/556023530.db2.gz QNRONRFHMPIJDQ-OAQYLSRUSA-N 1 2 498.649 1.928 50 0 JDAALO O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023157106 556025471 /nfs/dbraw/zinc/02/54/71/556025471.db2.gz FSIJBARXAQXTCP-RUZDIDTESA-N 1 2 462.506 1.453 50 0 JDAALO C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000023248513 556034422 /nfs/dbraw/zinc/03/44/22/556034422.db2.gz STRWGKNUYBJAQE-HNNXBMFYSA-N 1 2 455.540 1.307 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)N1c2ccccc2OC[C@H]1c1ccccc1 ZINC000023248793 556034481 /nfs/dbraw/zinc/03/44/81/556034481.db2.gz KHTQZVMGCUDZGA-QHCPKHFHSA-N 1 2 464.566 1.630 50 0 JDAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000023248885 556034862 /nfs/dbraw/zinc/03/48/62/556034862.db2.gz RVAPRKIQPUWVLL-RUZDIDTESA-N 1 2 463.538 1.238 50 0 JDAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000023248884 556034932 /nfs/dbraw/zinc/03/49/32/556034932.db2.gz RVAPRKIQPUWVLL-VWLOTQADSA-N 1 2 463.538 1.238 50 0 JDAALO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000023257412 556035856 /nfs/dbraw/zinc/03/58/56/556035856.db2.gz XILOLHHNUYLBFJ-NRFANRHFSA-N 1 2 456.612 1.726 50 0 JDAALO CCOC(=O)Cc1c(C)nc2ncnn2c1N1CC[NH+](CC(=O)N(C)c2ccccc2)CC1 ZINC000023334854 556044274 /nfs/dbraw/zinc/04/42/74/556044274.db2.gz SGFPGUJFJFJKQD-UHFFFAOYSA-N 1 2 451.531 1.323 50 0 JDAALO COc1ccc(CCN2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1OC ZINC000023358726 556048482 /nfs/dbraw/zinc/04/84/82/556048482.db2.gz UDRINMXRASOPQG-FQEVSTJZSA-N 1 2 481.549 1.920 50 0 JDAALO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000023377579 556050080 /nfs/dbraw/zinc/05/00/80/556050080.db2.gz JKLFTKVDVNPMIU-CYBMUJFWSA-N 1 2 453.465 1.074 50 0 JDAALO COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(-n3cc[nH+]c3)cc1)c(=O)n2Cc1ccccc1 ZINC000012560027 556051501 /nfs/dbraw/zinc/05/15/01/556051501.db2.gz ZUKKPTTZRUEXIF-UHFFFAOYSA-N 1 2 499.531 1.879 50 0 JDAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000012567620 556067137 /nfs/dbraw/zinc/06/71/37/556067137.db2.gz KCBJBRDLTIBIQF-KRWDZBQOSA-N 1 2 486.598 1.218 50 0 JDAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3nc(C)n4cccc4c3=O)CC2)c(OC)c1OC ZINC000015942015 556076963 /nfs/dbraw/zinc/07/69/63/556076963.db2.gz SIXMAFRFMFTCFA-UHFFFAOYSA-N 1 2 455.515 1.175 50 0 JDAALO CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C[N@H+](C)CC4)cc2)CC1 ZINC000023608608 556080193 /nfs/dbraw/zinc/08/01/93/556080193.db2.gz ZQQDEZUTAVADPZ-UHFFFAOYSA-N 1 2 463.585 1.236 50 0 JDAALO CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C[N@@H+](C)CC4)cc2)CC1 ZINC000023608608 556080196 /nfs/dbraw/zinc/08/01/96/556080196.db2.gz ZQQDEZUTAVADPZ-UHFFFAOYSA-N 1 2 463.585 1.236 50 0 JDAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@H]1c1ccc2c(c1)OCO2 ZINC000023666996 556082598 /nfs/dbraw/zinc/08/25/98/556082598.db2.gz LELJXKLINANUON-LJQANCHMSA-N 1 2 469.494 1.085 50 0 JDAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1cnc2sccn2c1=O ZINC000023732040 556086048 /nfs/dbraw/zinc/08/60/48/556086048.db2.gz JKLJKSKAXJQLEO-UHFFFAOYSA-N 1 2 477.568 1.009 50 0 JDAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)[C@H]1COc2ccccc2O1 ZINC000023845310 556091461 /nfs/dbraw/zinc/09/14/61/556091461.db2.gz GSRCTNIXMFKTJC-OAQYLSRUSA-N 1 2 461.540 1.466 50 0 JDAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)[C@@H]1COc2ccccc2O1 ZINC000023845304 556091487 /nfs/dbraw/zinc/09/14/87/556091487.db2.gz GSRCTNIXMFKTJC-NRFANRHFSA-N 1 2 461.540 1.466 50 0 JDAALO C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023846386 556092073 /nfs/dbraw/zinc/09/20/73/556092073.db2.gz XOYYETJIVSQKKE-QGZVFWFLSA-N 1 2 460.556 1.254 50 0 JDAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2C[NH+]2CCOCC2)CC1 ZINC000023847119 556092463 /nfs/dbraw/zinc/09/24/63/556092463.db2.gz NSEUPDZLFNSBSS-UHFFFAOYSA-N 1 2 476.599 1.841 50 0 JDAALO O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023866541 556094955 /nfs/dbraw/zinc/09/49/55/556094955.db2.gz SQHDPTZKFSJHHL-UHFFFAOYSA-N 1 2 499.633 1.919 50 0 JDAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3cnc4ccccc4c3=O)CC2)c(OC)c1OC ZINC000024133037 556122626 /nfs/dbraw/zinc/12/26/26/556122626.db2.gz FSOKHNYUXCLKAO-UHFFFAOYSA-N 1 2 452.511 1.767 50 0 JDAALO COc1cc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)ccc1OCC(=O)N1CCOCC1 ZINC000024573737 556136495 /nfs/dbraw/zinc/13/64/95/556136495.db2.gz PRNOYUISQOBTQT-UHFFFAOYSA-N 1 2 483.565 1.695 50 0 JDAALO COc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C(=O)C(=O)N4CCOCC4)CC3)cc2)cc1 ZINC000024601942 556138338 /nfs/dbraw/zinc/13/83/38/556138338.db2.gz MBDXISSADLMZCI-UHFFFAOYSA-N 1 2 466.538 1.451 50 0 JDAALO Cc1ccccc1C[NH+]1CCN(S(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000024704514 556145950 /nfs/dbraw/zinc/14/59/50/556145950.db2.gz BTPPQFDOVKHQAT-UHFFFAOYSA-N 1 2 469.604 1.902 50 0 JDAALO O=C(C[N@@H+]1CCC[C@H]1C(=O)NCc1ccco1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000012950467 556159822 /nfs/dbraw/zinc/15/98/22/556159822.db2.gz ZSYVKXQQWWBYNM-IBGZPJMESA-N 1 2 495.001 1.547 50 0 JDAALO O=C(C[N@H+]1CCC[C@H]1C(=O)NCc1ccco1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000012950467 556159825 /nfs/dbraw/zinc/15/98/25/556159825.db2.gz ZSYVKXQQWWBYNM-IBGZPJMESA-N 1 2 495.001 1.547 50 0 JDAALO O=C(C[N@@H+]1CCC[C@@H]1C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000012975627 556167903 /nfs/dbraw/zinc/16/79/03/556167903.db2.gz NERCEUSPYLXMML-JOCHJYFZSA-N 1 2 470.595 1.416 50 0 JDAALO O=C(C[N@H+]1CCC[C@@H]1C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000012975627 556167904 /nfs/dbraw/zinc/16/79/04/556167904.db2.gz NERCEUSPYLXMML-JOCHJYFZSA-N 1 2 470.595 1.416 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC[C@H](c3ccc(F)cc3)N3CCOCC3)nc2)CC1 ZINC000025057594 556176504 /nfs/dbraw/zinc/17/65/04/556176504.db2.gz VJGNMPSNWHRYOU-OAQYLSRUSA-N 1 2 463.579 1.642 50 0 JDAALO O=C(Cn1ncc(=O)c2ccccc21)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000012995072 556187498 /nfs/dbraw/zinc/18/74/98/556187498.db2.gz ACWSCPINONXJLB-UHFFFAOYSA-N 1 2 485.566 1.036 50 0 JDAALO COc1ccccc1N1CC[NH+]([C@H](CNC(=O)C(=O)NCc2ccco2)c2cccnc2)CC1 ZINC000016973392 556192618 /nfs/dbraw/zinc/19/26/18/556192618.db2.gz ISRCXQZIHMPVQS-JOCHJYFZSA-N 1 2 463.538 1.979 50 0 JDAALO COc1ccc(-n2ncc(C(=O)NCc3cc[nH+]c(N4CCOCC4)c3)c2C(F)(F)F)nn1 ZINC000025291509 556207918 /nfs/dbraw/zinc/20/79/18/556207918.db2.gz QCZFXPXULQCQBJ-UHFFFAOYSA-N 1 2 463.420 1.851 50 0 JDAALO CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000025291033 556208008 /nfs/dbraw/zinc/20/80/08/556208008.db2.gz QQTHOMIZHBZIHL-FQEVSTJZSA-N 1 2 478.640 1.943 50 0 JDAALO O=S(=O)(c1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3Cl)CC2)cc1)N1CCOCC1 ZINC000025329406 556209106 /nfs/dbraw/zinc/20/91/06/556209106.db2.gz HFTBUYNKBZOJMS-IBGZPJMESA-N 1 2 496.029 1.923 50 0 JDAALO CC(=O)Nc1nonc1-c1nnc(SCC(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)n1C ZINC000025952753 556239208 /nfs/dbraw/zinc/23/92/08/556239208.db2.gz QSKIEOZQWHTIIM-UHFFFAOYSA-N 1 2 474.522 1.399 50 0 JDAALO O=C(NCc1ccccn1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017204078 556240412 /nfs/dbraw/zinc/24/04/12/556240412.db2.gz UMAWKDHKSKFJHJ-HSZRJFAPSA-N 1 2 462.529 1.912 50 0 JDAALO CC1(C)Cc2cccc(OCC(=O)NCCn3ncc4c3nc[nH+]c4N3CCOCC3)c2O1 ZINC000017242904 556243827 /nfs/dbraw/zinc/24/38/27/556243827.db2.gz CABOJFNFWISKDO-UHFFFAOYSA-N 1 2 452.515 1.572 50 0 JDAALO COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c2[nH+]ccn2C)c1 ZINC000026113040 556244240 /nfs/dbraw/zinc/24/42/40/556244240.db2.gz MAYADXZPEWTMCA-HXUWFJFHSA-N 1 2 458.496 1.836 50 0 JDAALO CCc1[nH+]c2ccccc2n1CC(=O)N(Cc1ccccc1)c1c(N)n(CCOC)c(=O)[nH]c1=O ZINC000017343127 556259061 /nfs/dbraw/zinc/25/90/61/556259061.db2.gz JGHTZYNKZATOGW-UHFFFAOYSA-N 1 2 476.537 1.911 50 0 JDAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000013069422 556266200 /nfs/dbraw/zinc/26/62/00/556266200.db2.gz FOLVSUXZIAGBNP-LJQANCHMSA-N 1 2 458.584 1.857 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(S[C@H](C(=O)N3CCOCC3)c3ccccc3)nc2)CC1 ZINC000017934783 556271757 /nfs/dbraw/zinc/27/17/57/556271757.db2.gz KPJUZWCJTXUGMF-NRFANRHFSA-N 1 2 476.624 1.710 50 0 JDAALO CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013073846 556274309 /nfs/dbraw/zinc/27/43/09/556274309.db2.gz WRZJNYMXVSJXLV-KRWDZBQOSA-N 1 2 452.577 1.970 50 0 JDAALO COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C[NH+]3CCOCC3)cc2)c(=O)[nH]c1=O ZINC000018081725 556284763 /nfs/dbraw/zinc/28/47/63/556284763.db2.gz QPBLABBQKLSRAG-UHFFFAOYSA-N 1 2 493.564 1.444 50 0 JDAALO O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000013113308 556317440 /nfs/dbraw/zinc/31/74/40/556317440.db2.gz NXLCZPRVRTWLRJ-UHFFFAOYSA-N 1 2 459.568 1.544 50 0 JDAALO CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)NCC(C)(C)[NH+]3CCOCC3)CC2)cc1 ZINC000013114291 556318827 /nfs/dbraw/zinc/31/88/27/556318827.db2.gz YXVOQZUTBDIQBB-UHFFFAOYSA-N 1 2 452.621 1.937 50 0 JDAALO COc1ccc(CCNC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)cc1 ZINC000018524915 556322537 /nfs/dbraw/zinc/32/25/37/556322537.db2.gz NLQKOCHXAXHGLZ-QGZVFWFLSA-N 1 2 478.640 1.866 50 0 JDAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000018524828 556322559 /nfs/dbraw/zinc/32/25/59/556322559.db2.gz CAFPWPJROHHQFK-OAHLLOKOSA-N 1 2 475.596 1.484 50 0 JDAALO CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000019077483 556329005 /nfs/dbraw/zinc/32/90/05/556329005.db2.gz NHCXJOZNXGLZQQ-GOSISDBHSA-N 1 2 460.585 1.738 50 0 JDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000013128595 556348326 /nfs/dbraw/zinc/34/83/26/556348326.db2.gz FHBATYULCUOAOJ-UHFFFAOYSA-N 1 2 459.568 1.470 50 0 JDAALO CCOc1ccccc1N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000019520213 556350757 /nfs/dbraw/zinc/35/07/57/556350757.db2.gz VMAFHQBXVDGIFE-UHFFFAOYSA-N 1 2 475.567 1.924 50 0 JDAALO Cn1c2nc(NCC[NH+]3CCOCC3)n(Cc3ccc(Cl)cc3Cl)c2c(=O)n(C)c1=O ZINC000019727750 556362662 /nfs/dbraw/zinc/36/26/62/556362662.db2.gz PPEIDVFKQFXKND-UHFFFAOYSA-N 1 2 467.357 1.533 50 0 JDAALO Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019796703 556374511 /nfs/dbraw/zinc/37/45/11/556374511.db2.gz IHCGFOCQGLPBIG-UHFFFAOYSA-N 1 2 463.581 1.568 50 0 JDAALO COc1ccc(-c2cc(C(=O)NCC(C)(C)[NH+]3CCOCC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000019797490 556375466 /nfs/dbraw/zinc/37/54/66/556375466.db2.gz OJIAXVBVJXPGQY-SFHVURJKSA-N 1 2 476.599 1.759 50 0 JDAALO COc1ccc(-c2cc(C(=O)NCC(C)(C)[NH+]3CCOCC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000019797489 556375489 /nfs/dbraw/zinc/37/54/89/556375489.db2.gz OJIAXVBVJXPGQY-GOSISDBHSA-N 1 2 476.599 1.759 50 0 JDAALO Cc1cccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)[NH+]2CCOCC2)c1 ZINC000019819095 556387303 /nfs/dbraw/zinc/38/73/03/556387303.db2.gz CJIOIMAOICWNBU-OAQYLSRUSA-N 1 2 457.552 1.865 50 0 JDAALO Cn1c(=O)c2ccc(C(=O)NC[C@@H](c3c(F)cccc3Cl)[NH+]3CCCC3)nc2n(C)c1=O ZINC000031890434 556409360 /nfs/dbraw/zinc/40/93/60/556409360.db2.gz YEERRDYEBZKZRD-KRWDZBQOSA-N 1 2 459.909 1.992 50 0 JDAALO NC(=O)COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000032622069 556451295 /nfs/dbraw/zinc/45/12/95/556451295.db2.gz UOQPIYCPNIULRM-HSZRJFAPSA-N 1 2 477.517 1.925 50 0 JDAALO Cc1cc(N2CCN(C(=O)[C@@H](C)NC3=NS(=O)(=O)c4ccccc43)CC2)nc(C(C)C)[nH+]1 ZINC000032819237 556503846 /nfs/dbraw/zinc/50/38/46/556503846.db2.gz UYJYQEDCYMMRPD-MRXNPFEDSA-N 1 2 456.572 1.684 50 0 JDAALO CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000032882637 556521687 /nfs/dbraw/zinc/52/16/87/556521687.db2.gz HREYIDXGPRLVNK-HXUWFJFHSA-N 1 2 457.556 1.298 50 0 JDAALO O=C(C[NH+]1CCN(CN2C(=O)N[C@H](c3ccccc3OC(F)(F)F)C2=O)CC1)N1CCCCC1 ZINC000032932630 556547879 /nfs/dbraw/zinc/54/78/79/556547879.db2.gz PVDFAKSYFZJEAT-LJQANCHMSA-N 1 2 483.491 1.766 50 0 JDAALO NC(=O)C1CCN(C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011842297 562957818 /nfs/dbraw/zinc/95/78/18/562957818.db2.gz MTWVAOVCSBQIQC-JOCHJYFZSA-N 1 2 450.539 1.893 50 0 JDAALO NC(=O)C1CCN(C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011842297 562957819 /nfs/dbraw/zinc/95/78/19/562957819.db2.gz MTWVAOVCSBQIQC-JOCHJYFZSA-N 1 2 450.539 1.893 50 0 JDAALO CCCN(C(=O)c1cc(S(=O)(=O)N2CC[NH+](CC)CC2)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000032967121 563109953 /nfs/dbraw/zinc/10/99/53/563109953.db2.gz SWFXMGNGACGLNL-MRXNPFEDSA-N 1 2 492.063 1.706 50 0 JDAALO COc1ccc(C(=O)NCC[NH+]2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000055374420 563206038 /nfs/dbraw/zinc/20/60/38/563206038.db2.gz LUJBMLFRYBDPTA-UHFFFAOYSA-N 1 2 457.527 1.909 50 0 JDAALO COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc3c(c2)OCO3)cc1C ZINC000054093189 569589370 /nfs/dbraw/zinc/58/93/70/569589370.db2.gz SQKYLKPCFSFPJH-JXFKEZNVSA-N 1 2 453.538 1.461 50 0 JDAALO COc1cccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3)CC2)c1 ZINC000054313856 569589900 /nfs/dbraw/zinc/58/99/00/569589900.db2.gz LWQYUSGDMUVDOA-QFIPXVFZSA-N 1 2 465.554 1.173 50 0 JDAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 ZINC000054313848 569589909 /nfs/dbraw/zinc/58/99/09/569589909.db2.gz RAIAKNRXVHCOCM-NRFANRHFSA-N 1 2 453.518 1.304 50 0 JDAALO CCOC(CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)OCC ZINC000056945598 569592790 /nfs/dbraw/zinc/59/27/90/569592790.db2.gz WRHMROJOXLSIML-FQEVSTJZSA-N 1 2 476.549 1.914 50 0 JDAALO COCCn1c(N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952893 569593619 /nfs/dbraw/zinc/59/36/19/569593619.db2.gz VCYBHSVTDJKMOD-UHFFFAOYSA-N 1 2 467.357 1.699 50 0 JDAALO COc1cccc(C[N@H+](C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1OC ZINC000057281273 569595553 /nfs/dbraw/zinc/59/55/53/569595553.db2.gz PTHXNOBDTRTKKX-UHFFFAOYSA-N 1 2 452.511 1.509 50 0 JDAALO COc1cccc(C[N@@H+](C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1OC ZINC000057281273 569595554 /nfs/dbraw/zinc/59/55/54/569595554.db2.gz PTHXNOBDTRTKKX-UHFFFAOYSA-N 1 2 452.511 1.509 50 0 JDAALO Cc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3O)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000062645739 569614152 /nfs/dbraw/zinc/61/41/52/569614152.db2.gz UQOJXADDIXKEKH-IBGZPJMESA-N 1 2 488.610 1.871 50 0 JDAALO CCN1CC[NH+](CCCNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)CC1 ZINC000033292297 569622404 /nfs/dbraw/zinc/62/24/04/569622404.db2.gz GZQMBIJLYTZYEV-UHFFFAOYSA-N 1 2 476.603 1.279 50 0 JDAALO O=C(Nc1ccc(F)c(Cl)c1)c1coc(CN2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677517 569642017 /nfs/dbraw/zinc/64/20/17/569642017.db2.gz PCSFXFSNAZFNEJ-QGZVFWFLSA-N 1 2 481.956 1.530 50 0 JDAALO C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(=O)n(CCC(=O)N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000064892173 569644096 /nfs/dbraw/zinc/64/40/96/569644096.db2.gz XVVWMAKDUDDVGR-LJQANCHMSA-N 1 2 472.549 1.969 50 0 JDAALO COc1ccc(C(=O)N2CC[NH+](C[C@H]3CN(C(=O)c4cnc5ccccc5n4)CCO3)CC2)cc1 ZINC000034686000 569645203 /nfs/dbraw/zinc/64/52/03/569645203.db2.gz UYWQPWOYYSAFBE-NRFANRHFSA-N 1 2 475.549 1.937 50 0 JDAALO COC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CC(C)C)C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000034691325 569645946 /nfs/dbraw/zinc/64/59/46/569645946.db2.gz VYVSDIRRUQUSTP-OALUTQOASA-N 1 2 454.564 1.519 50 0 JDAALO COC[C@@H](O)C[N@H+]1CCO[C@H](CN(CC(C)C)C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000034691325 569645947 /nfs/dbraw/zinc/64/59/47/569645947.db2.gz VYVSDIRRUQUSTP-OALUTQOASA-N 1 2 454.564 1.519 50 0 JDAALO CC(C)(C)OC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)Cc2ccccc2)C1 ZINC000034691652 569646005 /nfs/dbraw/zinc/64/60/05/569646005.db2.gz WCUANHKJYXHEOE-ZEQRLZLVSA-N 1 2 477.646 1.267 50 0 JDAALO CC(C)(C)OC[C@@H](O)C[N@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)Cc2ccccc2)C1 ZINC000034691652 569646006 /nfs/dbraw/zinc/64/60/06/569646006.db2.gz WCUANHKJYXHEOE-ZEQRLZLVSA-N 1 2 477.646 1.267 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COc2ccc(OC)cc2)CCO1)C(=O)c1ccccc1 ZINC000034691503 569646014 /nfs/dbraw/zinc/64/60/14/569646014.db2.gz PWJMBXGUINLTLI-URXFXBBRSA-N 1 2 458.555 1.925 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COc2ccc(OC)cc2)CCO1)C(=O)c1ccccc1 ZINC000034691503 569646015 /nfs/dbraw/zinc/64/60/15/569646015.db2.gz PWJMBXGUINLTLI-URXFXBBRSA-N 1 2 458.555 1.925 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccccc1 ZINC000034691509 569646141 /nfs/dbraw/zinc/64/61/41/569646141.db2.gz XPABNFIPNMNBTP-ROUUACIJSA-N 1 2 466.472 1.754 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccccc1 ZINC000034691509 569646143 /nfs/dbraw/zinc/64/61/43/569646143.db2.gz XPABNFIPNMNBTP-ROUUACIJSA-N 1 2 466.472 1.754 50 0 JDAALO CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N4CC[NH+](C)CC4)c(Cl)cc32)no1 ZINC000065022500 569649087 /nfs/dbraw/zinc/64/90/87/569649087.db2.gz NSDZSVGXJJGRNX-UHFFFAOYSA-N 1 2 455.924 1.147 50 0 JDAALO C[C@H](C(=O)NCC[NH+]1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000065062443 569655963 /nfs/dbraw/zinc/65/59/63/569655963.db2.gz UJPDZLJXPDYSIV-AWEZNQCLSA-N 1 2 494.477 1.996 50 0 JDAALO CCCOc1ccc(-c2nnc(CCC(=O)NCCC[NH+]3CCOCC3)c(=O)[nH]2)cc1OC ZINC000034767170 569658608 /nfs/dbraw/zinc/65/86/08/569658608.db2.gz VZCBSKARHMBIGF-UHFFFAOYSA-N 1 2 459.547 1.813 50 0 JDAALO CCN1C2=C(C(=O)N(CC(=O)NCC[NH+]3CCOCC3)C2)[C@@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793346 569660682 /nfs/dbraw/zinc/66/06/82/569660682.db2.gz XTMWZKQPMKITFK-HXUWFJFHSA-N 1 2 496.395 1.624 50 0 JDAALO Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nsc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065118319 569667237 /nfs/dbraw/zinc/66/72/37/569667237.db2.gz KFHQWYVXQKIJAL-UHFFFAOYSA-N 1 2 466.523 1.741 50 0 JDAALO COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1S(=O)(=O)N(C)C ZINC000034891233 569669439 /nfs/dbraw/zinc/66/94/39/569669439.db2.gz RMUQADCLSXRQPZ-UHFFFAOYSA-N 1 2 496.611 1.134 50 0 JDAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)N(C)CC(=O)N1CCOCC1)CC2 ZINC000035336590 569681181 /nfs/dbraw/zinc/68/11/81/569681181.db2.gz PYHPVJHNLYIHIP-AREMUKBSSA-N 1 2 467.566 1.969 50 0 JDAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)N(C)CC(=O)N1CCOCC1)CC2 ZINC000035336590 569681182 /nfs/dbraw/zinc/68/11/82/569681182.db2.gz PYHPVJHNLYIHIP-AREMUKBSSA-N 1 2 467.566 1.969 50 0 JDAALO CN(Cc1ccccc1N1CCOCC1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000035335156 569681184 /nfs/dbraw/zinc/68/11/84/569681184.db2.gz BMCVDAZXTXDYQW-UHFFFAOYSA-N 1 2 472.611 1.732 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=NC(=O)N[C@H](c3ccc(O)c(OCC)c3)C2C(=O)OC)C1 ZINC000067285631 569683299 /nfs/dbraw/zinc/68/32/99/569683299.db2.gz RQISWKNEJFQDEQ-MGPUTAFESA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=NC(=O)N[C@H](c3ccc(O)c(OCC)c3)C2C(=O)OC)C1 ZINC000067285631 569683301 /nfs/dbraw/zinc/68/33/01/569683301.db2.gz RQISWKNEJFQDEQ-MGPUTAFESA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 ZINC000067285631 569683303 /nfs/dbraw/zinc/68/33/03/569683303.db2.gz RQISWKNEJFQDEQ-MGPUTAFESA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 ZINC000067285631 569683304 /nfs/dbraw/zinc/68/33/04/569683304.db2.gz RQISWKNEJFQDEQ-MGPUTAFESA-N 1 2 461.515 1.847 50 0 JDAALO CCOc1ccc(-c2noc(N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)n2)cc1OC ZINC000035375169 569684440 /nfs/dbraw/zinc/68/44/40/569684440.db2.gz KCSAKXLXURPUIQ-UHFFFAOYSA-N 1 2 459.547 1.809 50 0 JDAALO CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)cn1C ZINC000035376217 569684853 /nfs/dbraw/zinc/68/48/53/569684853.db2.gz PTZBGNTWSCWETJ-GOSISDBHSA-N 1 2 475.571 1.099 50 0 JDAALO CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)cn1C ZINC000035376218 569684863 /nfs/dbraw/zinc/68/48/63/569684863.db2.gz PTZBGNTWSCWETJ-SFHVURJKSA-N 1 2 475.571 1.099 50 0 JDAALO Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CC[NH+](C)CC2)CC1 ZINC000067337940 569687998 /nfs/dbraw/zinc/68/79/98/569687998.db2.gz PRDHFSZEPPOIFP-UHFFFAOYSA-N 1 2 481.022 1.280 50 0 JDAALO O=C(Cn1c2cccnc2n(Cc2ccccc2)c(=O)c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035449972 569696643 /nfs/dbraw/zinc/69/66/43/569696643.db2.gz IOWWYAIQWACTEO-UHFFFAOYSA-N 1 2 456.506 1.350 50 0 JDAALO O=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)NCCc1c[nH+]c[nH]1 ZINC000035508679 569697872 /nfs/dbraw/zinc/69/78/72/569697872.db2.gz NMCCVEAJPZAKBG-FQEVSTJZSA-N 1 2 450.543 1.710 50 0 JDAALO O=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)NCCc1c[nH]c[nH+]1 ZINC000035508679 569697873 /nfs/dbraw/zinc/69/78/73/569697873.db2.gz NMCCVEAJPZAKBG-FQEVSTJZSA-N 1 2 450.543 1.710 50 0 JDAALO COc1ccc(-c2noc(CCCC(=O)N[C@H]3CS(=O)(=O)C[C@H]3[NH+]3CCCCC3)n2)cc1 ZINC000071892639 569699116 /nfs/dbraw/zinc/69/91/16/569699116.db2.gz JXXLGEAWIAFMJL-RBUKOAKNSA-N 1 2 462.572 1.836 50 0 JDAALO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000071892581 569699127 /nfs/dbraw/zinc/69/91/27/569699127.db2.gz YTCXOWIYOLXIET-QZTJIDSGSA-N 1 2 489.685 1.233 50 0 JDAALO CCOc1ccc(C[NH+]2CCN(C(=O)CNC(=O)c3c(N)n(C)nc3Br)CC2)cc1 ZINC000072272264 569701299 /nfs/dbraw/zinc/70/12/99/569701299.db2.gz NUDUVKGHJXGCOL-UHFFFAOYSA-N 1 2 479.379 1.238 50 0 JDAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(CC(C)C)nn(C)c2c(=O)[nH]1 ZINC000077301337 569705696 /nfs/dbraw/zinc/70/56/96/569705696.db2.gz MDDMCAQUTIFYAH-UHFFFAOYSA-N 1 2 488.614 1.857 50 0 in-vitro JDAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1Cl ZINC000095100173 569721724 /nfs/dbraw/zinc/72/17/24/569721724.db2.gz XSOBHQHEUGGXPI-OAQYLSRUSA-N 1 2 487.963 1.957 50 0 JDAALO CCCC(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4OC)CC3)cc(=O)[nH]2)CC1 ZINC000035926253 569729516 /nfs/dbraw/zinc/72/95/16/569729516.db2.gz KXAMDSOKRRMKMF-UHFFFAOYSA-N 1 2 454.575 1.549 50 0 JDAALO O=C(C1CC1)N1CCCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926303 569729688 /nfs/dbraw/zinc/72/96/88/569729688.db2.gz FTJJJYCAGXTIOU-UHFFFAOYSA-N 1 2 454.550 1.680 50 0 JDAALO CCOc1ccc([C@]2(C)NC(=O)N(CN3CC[NH+](CC(=O)N4CCCCCC4)CC3)C2=O)cc1 ZINC000095963368 569731722 /nfs/dbraw/zinc/73/17/22/569731722.db2.gz BAPCVEVIJFEFTR-VWLOTQADSA-N 1 2 471.602 1.830 50 0 JDAALO COC(=O)c1c(NC(=O)CN2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@H](C)C2 ZINC000097527148 569745300 /nfs/dbraw/zinc/74/53/00/569745300.db2.gz PNKVIXOYBYMGPX-LSDHHAIUSA-N 1 2 462.616 1.883 50 0 JDAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(CC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)CC1 ZINC000097527163 569745319 /nfs/dbraw/zinc/74/53/19/569745319.db2.gz OOBXPEUKNQJCLC-IBGZPJMESA-N 1 2 470.614 1.671 50 0 JDAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000036443502 569775921 /nfs/dbraw/zinc/77/59/21/569775921.db2.gz YSWWQHGROVSGGM-MRXNPFEDSA-N 1 2 489.623 1.874 50 0 JDAALO CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2[NH2+]Cc2ccc(OC)c(OC)c2)cc1 ZINC000036592883 569777135 /nfs/dbraw/zinc/77/71/35/569777135.db2.gz HNUCYPQZFWPBCS-NQIIRXRSSA-N 1 2 453.582 1.995 50 0 JDAALO COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2[NH2+]Cc2ccc3c(c2)OCO3)cc1C ZINC000036593217 569777202 /nfs/dbraw/zinc/77/72/02/569777202.db2.gz SQKYLKPCFSFPJH-OXQOHEQNSA-N 1 2 453.538 1.461 50 0 JDAALO COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2[NH2+]Cc2ccc3c(c2)OCO3)cc1C ZINC000036593219 569777231 /nfs/dbraw/zinc/77/72/31/569777231.db2.gz SQKYLKPCFSFPJH-UZLBHIALSA-N 1 2 453.538 1.461 50 0 JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)NC[C@H](C)O)[N@H+](C)CC3)OCO2 ZINC000037133157 569781315 /nfs/dbraw/zinc/78/13/15/569781315.db2.gz BWYRQNIBRXKOLL-ORAYPTAESA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)NC[C@H](C)O)[N@@H+](C)CC3)OCO2 ZINC000037133157 569781316 /nfs/dbraw/zinc/78/13/16/569781316.db2.gz BWYRQNIBRXKOLL-ORAYPTAESA-N 1 2 466.498 1.088 50 0 biogenic JDAALO Cn1nc2nc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)nc(-c3ccc(F)c(Cl)c3)c2c1N ZINC000037361612 569784155 /nfs/dbraw/zinc/78/41/55/569784155.db2.gz QKYLWWOLZIXWON-UHFFFAOYSA-N 1 2 488.955 1.386 50 0 JDAALO O=C(Cn1c2ccccc2c(=O)n(-c2ccc(Cl)c(Cl)c2)c1=O)NCC[NH+]1CCOCC1 ZINC000037398510 569787231 /nfs/dbraw/zinc/78/72/31/569787231.db2.gz USVRDKVFYYQLCW-UHFFFAOYSA-N 1 2 477.348 1.908 50 0 JDAALO CCc1cccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCC[NH+]2CCOCC2)C(=O)CO3)c1 ZINC000037512983 569792569 /nfs/dbraw/zinc/79/25/69/569792569.db2.gz VHNCRYQGNWLCBT-UHFFFAOYSA-N 1 2 481.549 1.685 50 0 JDAALO O=c1occ(C[NH+]2CCN(c3ccccc3)CC2)c([O-])c1C[NH+]1CCN(c2ncccn2)CC1 ZINC000101410348 569796941 /nfs/dbraw/zinc/79/69/41/569796941.db2.gz AKZRSABUTFGGPC-UHFFFAOYSA-N 1 2 462.554 1.780 50 0 JDAALO CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2NCCN2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000101535785 569801383 /nfs/dbraw/zinc/80/13/83/569801383.db2.gz JSVKDAATNVWXBC-UHFFFAOYSA-N 1 2 469.586 1.545 50 0 JDAALO COc1cc(NC(=O)C2CC2)c(C(=O)OCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1OC ZINC000040024179 569814078 /nfs/dbraw/zinc/81/40/78/569814078.db2.gz WIDIXFQHFSWDJS-UHFFFAOYSA-N 1 2 468.510 1.953 50 0 JDAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1)Nc1ccc(F)c(F)c1 ZINC000102623585 569814695 /nfs/dbraw/zinc/81/46/95/569814695.db2.gz VUEFKBVVUYKQEN-UHFFFAOYSA-N 1 2 464.494 1.795 50 0 JDAALO CC(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000040118589 569816494 /nfs/dbraw/zinc/81/64/94/569816494.db2.gz STHJGNAJLCWTDW-UHFFFAOYSA-N 1 2 468.595 1.673 50 0 JDAALO CC(C)NC(=O)C[N@H+]1CCCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000040118589 569816495 /nfs/dbraw/zinc/81/64/95/569816495.db2.gz STHJGNAJLCWTDW-UHFFFAOYSA-N 1 2 468.595 1.673 50 0 JDAALO COc1ccc(CCNS(=O)(=O)c2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)cc1OC ZINC000040312897 569823833 /nfs/dbraw/zinc/82/38/33/569823833.db2.gz WLCYKAPRXGUVNY-UHFFFAOYSA-N 1 2 464.540 1.950 50 0 biogenic JDAALO COc1ccc(CCNS(=O)(=O)c2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)cc1OC ZINC000040312897 569823835 /nfs/dbraw/zinc/82/38/35/569823835.db2.gz WLCYKAPRXGUVNY-UHFFFAOYSA-N 1 2 464.540 1.950 50 0 biogenic JDAALO Cc1cc(F)ccc1OCC(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCOCC1)C(=O)CO2 ZINC000040411008 569827883 /nfs/dbraw/zinc/82/78/83/569827883.db2.gz ULAWXSWIHKYNES-UHFFFAOYSA-N 1 2 485.512 1.570 50 0 JDAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)NCCCOC)cn3C2CC2)CC1 ZINC000051364307 569852207 /nfs/dbraw/zinc/85/22/07/569852207.db2.gz BOTLPTGXGJJQQT-UHFFFAOYSA-N 1 2 488.560 1.927 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(OC)cc1 ZINC000169678746 569869322 /nfs/dbraw/zinc/86/93/22/569869322.db2.gz RKVAJMYLPLOLGU-MJGOQNOKSA-N 1 2 496.498 1.763 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(OC)cc1 ZINC000169678746 569869323 /nfs/dbraw/zinc/86/93/23/569869323.db2.gz RKVAJMYLPLOLGU-MJGOQNOKSA-N 1 2 496.498 1.763 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COc2ccc(OC)cc2)CCO1)C(=O)c1ccccc1 ZINC000169680463 569870443 /nfs/dbraw/zinc/87/04/43/569870443.db2.gz PWJMBXGUINLTLI-ZJSXRUAMSA-N 1 2 458.555 1.925 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COc2ccc(OC)cc2)CCO1)C(=O)c1ccccc1 ZINC000169680463 569870444 /nfs/dbraw/zinc/87/04/44/569870444.db2.gz PWJMBXGUINLTLI-ZJSXRUAMSA-N 1 2 458.555 1.925 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccccc1 ZINC000169680682 569870655 /nfs/dbraw/zinc/87/06/55/569870655.db2.gz XPABNFIPNMNBTP-QZTJIDSGSA-N 1 2 466.472 1.754 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccccc1 ZINC000169680682 569870656 /nfs/dbraw/zinc/87/06/56/569870656.db2.gz XPABNFIPNMNBTP-QZTJIDSGSA-N 1 2 466.472 1.754 50 0 JDAALO Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@@H](C)C(=O)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000209156666 569875927 /nfs/dbraw/zinc/87/59/27/569875927.db2.gz FUAZFSVPEHAFRL-MWXLCCTBSA-N 1 2 494.658 1.033 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=NC(=O)N[C@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)C1 ZINC000226946103 570039558 /nfs/dbraw/zinc/03/95/58/570039558.db2.gz OMKWZJONINOCTO-MGPUTAFESA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=NC(=O)N[C@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)C1 ZINC000226946103 570039559 /nfs/dbraw/zinc/03/95/59/570039559.db2.gz OMKWZJONINOCTO-MGPUTAFESA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@@H](c3ccc(OC)c(OC)c3)NC(=O)N2)C1 ZINC000226946103 570039560 /nfs/dbraw/zinc/03/95/60/570039560.db2.gz OMKWZJONINOCTO-MGPUTAFESA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@@H](c3ccc(OC)c(OC)c3)NC(=O)N2)C1 ZINC000226946103 570039561 /nfs/dbraw/zinc/03/95/61/570039561.db2.gz OMKWZJONINOCTO-MGPUTAFESA-N 1 2 461.515 1.760 50 0 JDAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229669068 570040982 /nfs/dbraw/zinc/04/09/82/570040982.db2.gz QXYVMUHKWBRZGT-XNFFJXRASA-N 1 2 460.328 1.855 50 0 JDAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000229669068 570040983 /nfs/dbraw/zinc/04/09/83/570040983.db2.gz QXYVMUHKWBRZGT-XNFFJXRASA-N 1 2 460.328 1.855 50 0 JDAALO O=C(C[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000245237788 570057344 /nfs/dbraw/zinc/05/73/44/570057344.db2.gz WYQKVUNRNHVFKX-MSOLQXFVSA-N 1 2 462.641 1.807 50 0 JDAALO O=C(C[N@H+]1CCC[C@@H](c2nc3ccccc3s2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000245237788 570057345 /nfs/dbraw/zinc/05/73/45/570057345.db2.gz WYQKVUNRNHVFKX-MSOLQXFVSA-N 1 2 462.641 1.807 50 0 JDAALO CC(=O)N1CCC(C(=O)NC2CC[NH+](Cc3nnn4c3CO[C@H](c3ccccc3)C4)CC2)CC1 ZINC000263618390 570173398 /nfs/dbraw/zinc/17/33/98/570173398.db2.gz STELCENPULVYKQ-DEOSSOPVSA-N 1 2 466.586 1.889 50 0 JDAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)C5CCN(C(C)=O)CC5)CC4)c3CO2)cc1 ZINC000263619322 570173648 /nfs/dbraw/zinc/17/36/48/570173648.db2.gz YCROJNLTZQEVIT-VWLOTQADSA-N 1 2 496.612 1.897 50 0 JDAALO CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)NCC[NH+]3CCOCC3)c2n1C ZINC000299790636 570177013 /nfs/dbraw/zinc/17/70/13/570177013.db2.gz AYFZSMCFGWHMQB-UHFFFAOYSA-N 1 2 466.608 1.052 50 0 JDAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C(=O)N1Cc1ccccc1 ZINC000004058207 194373546 /nfs/dbraw/zinc/37/35/46/194373546.db2.gz AJKYNIOLWYQIJP-HSZRJFAPSA-N 1 2 498.605 1.157 50 0 JDAALO Cn1c(N2CCN(c3cccc[nH+]3)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C ZINC000004102546 194377937 /nfs/dbraw/zinc/37/79/37/194377937.db2.gz AUKSITNYAVYSEH-UHFFFAOYSA-N 1 2 465.945 1.857 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+](C)Cc1ccc2c(c1)OCO2 ZINC000009910481 195021526 /nfs/dbraw/zinc/02/15/26/195021526.db2.gz XQSRYRFLSRYPLF-UHFFFAOYSA-N 1 2 461.540 1.815 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+](C)Cc1ccc2c(c1)OCO2 ZINC000009910481 195021529 /nfs/dbraw/zinc/02/15/29/195021529.db2.gz XQSRYRFLSRYPLF-UHFFFAOYSA-N 1 2 461.540 1.815 50 0 JDAALO COCCN(C(=O)C[N@H+](C)Cc1ccc([C@@H]2C[C@@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009884582 195013492 /nfs/dbraw/zinc/01/34/92/195013492.db2.gz OVGXWYZWVIUDPN-FXAWDEMLSA-N 1 2 495.580 1.995 50 0 JDAALO COCCN(C(=O)C[N@@H+](C)Cc1ccc([C@@H]2C[C@@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009884582 195013495 /nfs/dbraw/zinc/01/34/95/195013495.db2.gz OVGXWYZWVIUDPN-FXAWDEMLSA-N 1 2 495.580 1.995 50 0 JDAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000012601360 195046900 /nfs/dbraw/zinc/04/69/00/195046900.db2.gz NNEAUYQMXXCLJK-JOCHJYFZSA-N 1 2 491.585 1.958 50 0 JDAALO CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000012606147 195051608 /nfs/dbraw/zinc/05/16/08/195051608.db2.gz VQANGMGFDFKACC-HSZRJFAPSA-N 1 2 488.610 1.890 50 0 JDAALO O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012682638 195084871 /nfs/dbraw/zinc/08/48/71/195084871.db2.gz GUTMSUAGNKZSLR-UHFFFAOYSA-N 1 2 456.524 1.188 50 0 JDAALO COc1ccc(-c2cc3ncn(CC(=O)N4CC[NH+](CC(=O)N5CCCC5)CC4)c(=O)c3s2)cc1 ZINC000012786357 195128634 /nfs/dbraw/zinc/12/86/34/195128634.db2.gz MCCCHZNDHPSILL-UHFFFAOYSA-N 1 2 495.605 1.900 50 0 JDAALO CC(C)c1ccccc1OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 ZINC000012867096 195161850 /nfs/dbraw/zinc/16/18/50/195161850.db2.gz NFXNXQYSBVHLNL-IBGZPJMESA-N 1 2 461.584 1.655 50 0 JDAALO O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020605433 195180774 /nfs/dbraw/zinc/18/07/74/195180774.db2.gz IUDYUEJTIJRFLM-UHFFFAOYSA-N 1 2 473.551 1.394 50 0 JDAALO Cc1ccccc1CS(=O)(=O)C[C@H]1Nc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2NC1=O ZINC000020680463 195204174 /nfs/dbraw/zinc/20/41/74/195204174.db2.gz HLPVBBPNPSMVTP-JOCHJYFZSA-N 1 2 486.594 1.405 50 0 JDAALO C[NH+]1CCN(C(=O)CN2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4cc(Br)ccc43)CC2)CC1 ZINC000020720010 195206349 /nfs/dbraw/zinc/20/63/49/195206349.db2.gz WTHLHIUBCHTABR-HXUWFJFHSA-N 1 2 478.391 1.448 50 0 JDAALO COc1ccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c(=O)n(C)c2=O)cc1 ZINC000020757118 195216436 /nfs/dbraw/zinc/21/64/36/195216436.db2.gz XMFYDDSHBFBMGS-LJQANCHMSA-N 1 2 467.478 1.565 50 0 biogenic JDAALO COc1ccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c(=O)n(C)c2=O)cc1 ZINC000020757118 195216439 /nfs/dbraw/zinc/21/64/39/195216439.db2.gz XMFYDDSHBFBMGS-LJQANCHMSA-N 1 2 467.478 1.565 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCOCC4)cc1)[N@H+](C)CC3)OCO2 ZINC000020758564 195216975 /nfs/dbraw/zinc/21/69/75/195216975.db2.gz SMNYEZHJSZDGSY-HXUWFJFHSA-N 1 2 478.509 1.449 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCOCC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000020758564 195216978 /nfs/dbraw/zinc/21/69/78/195216978.db2.gz SMNYEZHJSZDGSY-HXUWFJFHSA-N 1 2 478.509 1.449 50 0 biogenic JDAALO CC1(C)CCc2c(cc(OCC(=O)N3CC[NH+](CCO)CC3)c3c4c(c(=O)oc23)CCC4)O1 ZINC000020759696 195217409 /nfs/dbraw/zinc/21/74/09/195217409.db2.gz VUPLHOYYWADMEA-UHFFFAOYSA-N 1 2 456.539 1.901 50 0 biogenic JDAALO COc1ccccc1CC(=O)N1CCC([C@]2(C)NC(=O)N(CC[NH+]3CCOCC3)C2=O)CC1 ZINC000020779981 195224699 /nfs/dbraw/zinc/22/46/99/195224699.db2.gz KVYORBJBCZRFRP-DEOSSOPVSA-N 1 2 458.559 1.119 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)[C@@H](C)[NH+]1CCOCC1)CC2 ZINC000020919491 195247080 /nfs/dbraw/zinc/24/70/80/195247080.db2.gz QQGRFMSQLYCPAS-LJQANCHMSA-N 1 2 494.592 1.161 50 0 JDAALO Cc1nn(CC(=O)NCC[NH+]2CCOCC2)c(=O)c2c1nn(-c1ccc(Cl)cc1)c2-n1cccc1 ZINC000021089096 195274228 /nfs/dbraw/zinc/27/42/28/195274228.db2.gz ASCGLUIEAKSBNL-UHFFFAOYSA-N 1 2 495.971 1.783 50 0 JDAALO CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc[nH+]3)CC1)CCS2 ZINC000021094137 195275431 /nfs/dbraw/zinc/27/54/31/195275431.db2.gz KRPJIAJVSWHCER-UHFFFAOYSA-N 1 2 461.613 1.593 50 0 JDAALO COc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)C(C)C)cc1 ZINC000021122497 195279581 /nfs/dbraw/zinc/27/95/81/195279581.db2.gz XLGWKUUMZZJDJL-NRFANRHFSA-N 1 2 462.572 1.546 50 0 JDAALO CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(CC(=O)N2CCN(c3cccc[nH+]3)CC2)C1=O ZINC000021912864 195330869 /nfs/dbraw/zinc/33/08/69/195330869.db2.gz PIOPWHBKJFAWDA-UHFFFAOYSA-N 1 2 454.552 1.950 50 0 JDAALO CCn1c2ccccc2n(CC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)c(=O)c1=O ZINC000021944075 195339911 /nfs/dbraw/zinc/33/99/11/195339911.db2.gz YYXRFGRIKUOGJN-UHFFFAOYSA-N 1 2 453.518 1.261 50 0 JDAALO CCn1c2ccccc2n(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)c1=O ZINC000021943985 195339936 /nfs/dbraw/zinc/33/99/36/195339936.db2.gz KCVUSADYSQMBIX-UHFFFAOYSA-N 1 2 450.495 1.256 50 0 JDAALO C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccccc1Cl ZINC000057747859 195359378 /nfs/dbraw/zinc/35/93/78/195359378.db2.gz MPCXGGXPSGVCCI-GOSISDBHSA-N 1 2 471.988 1.988 50 0 JDAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057851540 195360748 /nfs/dbraw/zinc/36/07/48/195360748.db2.gz PUJPBDIHOQBSDZ-SFHVURJKSA-N 1 2 476.574 1.996 50 0 JDAALO COCCNS(=O)(=O)c1ccc(C(=O)NCc2cccc(OCC[NH+]3CCOCC3)c2)cc1 ZINC000057996046 195361562 /nfs/dbraw/zinc/36/15/62/195361562.db2.gz XULAIXSGQBMLFE-UHFFFAOYSA-N 1 2 477.583 1.252 50 0 JDAALO COc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCCC2)cc(OC)c1Br ZINC000058264079 195375240 /nfs/dbraw/zinc/37/52/40/195375240.db2.gz SYCWANLZRSGMMM-KGLIPLIRSA-N 1 2 461.378 1.848 50 0 JDAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(CC(=O)N2CCN(c3ccccc3Cl)CC2)CC1 ZINC000022784186 518728576 /nfs/dbraw/zinc/72/85/76/518728576.db2.gz QISSEHOAEOYIEM-UHFFFAOYSA-N 1 2 450.027 1.911 50 0 JDAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(CC(=O)N2CCN(c3ccccc3Cl)CC2)CC1 ZINC000022784186 518728580 /nfs/dbraw/zinc/72/85/80/518728580.db2.gz QISSEHOAEOYIEM-UHFFFAOYSA-N 1 2 450.027 1.911 50 0 JDAALO CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000019908993 519728820 /nfs/dbraw/zinc/72/88/20/519728820.db2.gz BFEUCFHAPVJTDT-NRFANRHFSA-N 1 2 490.582 1.350 50 0 JDAALO CC(C)OC[C@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036155989 519773648 /nfs/dbraw/zinc/77/36/48/519773648.db2.gz PZSAFOMHZVXSNG-QGZVFWFLSA-N 1 2 464.632 1.784 50 0 JDAALO CCN(C(=O)CN1CC[NH+](Cc2ccsc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000022798007 519912099 /nfs/dbraw/zinc/91/20/99/519912099.db2.gz NLZFAGWXPPWUAI-UHFFFAOYSA-N 1 2 482.610 1.399 50 0 JDAALO CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc21 ZINC000033262945 520139956 /nfs/dbraw/zinc/13/99/56/520139956.db2.gz CLWANYYJEHRKEA-NRFANRHFSA-N 1 2 483.598 1.909 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)NC(C)(C)C)CC2)cc1 ZINC000022531096 520807404 /nfs/dbraw/zinc/80/74/04/520807404.db2.gz VMKSWUJUUWLIKM-UHFFFAOYSA-N 1 2 488.676 1.328 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)NC(C)(C)C)CC2)cc1 ZINC000022531096 520807411 /nfs/dbraw/zinc/80/74/11/520807411.db2.gz VMKSWUJUUWLIKM-UHFFFAOYSA-N 1 2 488.676 1.328 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035481823 520815228 /nfs/dbraw/zinc/81/52/28/520815228.db2.gz BGMCOFOXEGLHHX-UHFFFAOYSA-N 1 2 471.587 1.596 50 0 JDAALO CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)C2=O ZINC000022798803 520965584 /nfs/dbraw/zinc/96/55/84/520965584.db2.gz CHJUAODRSSXQHB-UHFFFAOYSA-N 1 2 457.531 1.065 50 0 JDAALO CCCCc1ccc(N2CCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1 ZINC000020518585 521273854 /nfs/dbraw/zinc/27/38/54/521273854.db2.gz DNIJQPQFCJGQTM-UHFFFAOYSA-N 1 2 452.559 1.723 50 0 JDAALO CCOC(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCn3cc[nH+]c3)C2=O)C1 ZINC000012217964 521288290 /nfs/dbraw/zinc/28/82/90/521288290.db2.gz HKRJUDYRTRXNKT-DFBJGRDBSA-N 1 2 466.538 1.772 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCOCC3)c2)CC1 ZINC000033307916 521690543 /nfs/dbraw/zinc/69/05/43/521690543.db2.gz UTBBSBWYFKSBII-UHFFFAOYSA-N 1 2 467.617 1.105 50 0 JDAALO CCC[N@@H+](Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1)C[C@@H](O)CN1CCOCC1 ZINC000036207271 521694279 /nfs/dbraw/zinc/69/42/79/521694279.db2.gz QTUWUMJPSBZFPJ-HNNXBMFYSA-N 1 2 452.577 1.375 50 0 JDAALO CCC[N@H+](Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1)C[C@@H](O)CN1CCOCC1 ZINC000036207271 521694282 /nfs/dbraw/zinc/69/42/82/521694282.db2.gz QTUWUMJPSBZFPJ-HNNXBMFYSA-N 1 2 452.577 1.375 50 0 JDAALO CCCN(Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1)C[C@@H](O)C[NH+]1CCOCC1 ZINC000036207271 521694283 /nfs/dbraw/zinc/69/42/83/521694283.db2.gz QTUWUMJPSBZFPJ-HNNXBMFYSA-N 1 2 452.577 1.375 50 0 JDAALO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc(F)ccc1F)CC2 ZINC000014988624 521779896 /nfs/dbraw/zinc/77/98/96/521779896.db2.gz ICLLRLJXDXXDKE-HNNXBMFYSA-N 1 2 475.492 1.829 50 0 JDAALO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@@H+](Cc1cc(F)ccc1F)CC2 ZINC000014988624 521779910 /nfs/dbraw/zinc/77/99/10/521779910.db2.gz ICLLRLJXDXXDKE-HNNXBMFYSA-N 1 2 475.492 1.829 50 0 JDAALO CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000021847699 521986265 /nfs/dbraw/zinc/98/62/65/521986265.db2.gz NRHUANIORYILNB-UHFFFAOYSA-N 1 2 460.556 1.422 50 0 JDAALO COC(=O)c1cnn(-c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)c1N ZINC000021652228 522351293 /nfs/dbraw/zinc/35/12/93/522351293.db2.gz CIMRVOSWFXRJAX-UHFFFAOYSA-N 1 2 463.494 1.928 50 0 JDAALO CCn1c(=O)c(-c2noc(C(=O)N3CCN(c4cccc[nH+]4)CC3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946315 523097183 /nfs/dbraw/zinc/09/71/83/523097183.db2.gz NPNBUMBBQWOJAR-UHFFFAOYSA-N 1 2 488.508 1.130 50 0 JDAALO COc1ccc(-c2ccc(N3CCN(c4cccc[nH+]4)CC3)nn2)cc1S(=O)(=O)N1CCOCC1 ZINC000065009707 523136186 /nfs/dbraw/zinc/13/61/86/523136186.db2.gz GEHQEVOBPHBEMI-UHFFFAOYSA-N 1 2 496.593 1.895 50 0 JDAALO CCn1cc(C(=O)N2CC[NH+](C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 ZINC000067337306 523331617 /nfs/dbraw/zinc/33/16/17/523331617.db2.gz QGJBLIWYEKGPHA-UHFFFAOYSA-N 1 2 481.022 1.455 50 0 JDAALO CN(c1ccc(F)cc1)S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000020511579 523639499 /nfs/dbraw/zinc/63/94/99/523639499.db2.gz ZJBSKCRSIYFUPY-GOSISDBHSA-N 1 2 461.563 1.963 50 0 JDAALO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O ZINC000020412107 523762869 /nfs/dbraw/zinc/76/28/69/523762869.db2.gz OLPHQYOVESXQTE-LJQANCHMSA-N 1 2 450.495 1.714 50 0 JDAALO COCC[N@@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@H](O)COc1ccccc1 ZINC000036207499 523776393 /nfs/dbraw/zinc/77/63/93/523776393.db2.gz PRFWWUMUTGJACT-HNNXBMFYSA-N 1 2 461.540 1.968 50 0 JDAALO COCC[N@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@H](O)COc1ccccc1 ZINC000036207499 523776402 /nfs/dbraw/zinc/77/64/02/523776402.db2.gz PRFWWUMUTGJACT-HNNXBMFYSA-N 1 2 461.540 1.968 50 0 JDAALO COc1ccc(CN2C[C@@H](OC)CN(C(=O)C[N@@H+]3CCOc4ccccc4C3)CC2=O)cc1 ZINC000014536545 524041603 /nfs/dbraw/zinc/04/16/03/524041603.db2.gz QGXBHUISDFWENC-JOCHJYFZSA-N 1 2 453.539 1.776 50 0 JDAALO COc1ccc(CN2C[C@@H](OC)CN(C(=O)C[N@H+]3CCOc4ccccc4C3)CC2=O)cc1 ZINC000014536545 524041606 /nfs/dbraw/zinc/04/16/06/524041606.db2.gz QGXBHUISDFWENC-JOCHJYFZSA-N 1 2 453.539 1.776 50 0 JDAALO COc1ccccc1-n1cc(C[N@@H+]2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)cn1 ZINC000014746982 524303591 /nfs/dbraw/zinc/30/35/91/524303591.db2.gz DZUWBWNPGCTKRI-RBBKRZOGSA-N 1 2 461.522 1.340 50 0 JDAALO COc1ccccc1-n1cc(C[N@H+]2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)cn1 ZINC000014746982 524303599 /nfs/dbraw/zinc/30/35/99/524303599.db2.gz DZUWBWNPGCTKRI-RBBKRZOGSA-N 1 2 461.522 1.340 50 0 JDAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1-c1nnc2c3ccccc3c(C)nn21 ZINC000020462318 525036614 /nfs/dbraw/zinc/03/66/14/525036614.db2.gz CCIVPPJSMAQGMQ-UHFFFAOYSA-N 1 2 482.566 1.560 50 0 JDAALO COc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)cc1 ZINC000033115487 525080278 /nfs/dbraw/zinc/08/02/78/525080278.db2.gz GWIMTAMAIGKRTE-UHFFFAOYSA-N 1 2 459.568 1.976 50 0 JDAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](CCOc3ccc(Cl)cc3)CC2)C1=O ZINC000022790301 525332468 /nfs/dbraw/zinc/33/24/68/525332468.db2.gz LKVFWPAJUZFJBU-XMMPIXPASA-N 1 2 485.972 1.835 50 0 JDAALO COc1ccc2sc(N3C[C@@]45C=C[C@@H](O4)[C@@H](C(=O)NCC[NH+]4CCOCC4)[C@H]5C3=O)nc2c1 ZINC000026599821 525696862 /nfs/dbraw/zinc/69/68/62/525696862.db2.gz ZHGXIFFJNWUJCY-YQYRJILISA-N 1 2 470.551 1.040 50 0 JDAALO Cc1c(N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 ZINC000033258754 525823161 /nfs/dbraw/zinc/82/31/61/525823161.db2.gz YAFOVZYUJCZBFJ-UHFFFAOYSA-N 1 2 488.592 1.805 50 0 JDAALO C[C@@]1(C2CCN(C(=O)c3ccc(N4CCCC4)cc3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000014881728 525823953 /nfs/dbraw/zinc/82/39/53/525823953.db2.gz PNENSRRGGHGVID-SANMLTNESA-N 1 2 483.613 1.782 50 0 JDAALO COc1cccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3ccc(Cl)cc3)c2=O)c1 ZINC000036085784 526106005 /nfs/dbraw/zinc/10/60/05/526106005.db2.gz UZAKFTQXPNDXKQ-UHFFFAOYSA-N 1 2 499.955 1.167 50 0 JDAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022797589 526160495 /nfs/dbraw/zinc/16/04/95/526160495.db2.gz JKWKMMWCBAQSDK-GOSISDBHSA-N 1 2 478.640 1.914 50 0 JDAALO Cc1csc(-c2cc(S(=O)(=O)N3CC[NH+](C)CC3)cn2CC(=O)N2CCCCC2)n1 ZINC000033307696 526299817 /nfs/dbraw/zinc/29/98/17/526299817.db2.gz MGUVIAQTGPMPBH-UHFFFAOYSA-N 1 2 451.618 1.869 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1 ZINC000033258889 526316600 /nfs/dbraw/zinc/31/66/00/526316600.db2.gz RZYSNDWWPXMIGZ-UHFFFAOYSA-N 1 2 476.581 1.505 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1ccccc1CN1c2ccccc2C(=O)N2CCC[C@H]2C1=O ZINC000035458835 526320453 /nfs/dbraw/zinc/32/04/53/526320453.db2.gz JDQBNPYKPCIEDT-QHCPKHFHSA-N 1 2 462.550 1.900 50 0 JDAALO O=C(NC[C@@H]1CCCO1)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000033033709 526520208 /nfs/dbraw/zinc/52/02/08/526520208.db2.gz XTRSBSLYFBANPA-KRWDZBQOSA-N 1 2 462.547 1.945 50 0 JDAALO O=C(NC[C@H]1CCCO1)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000033033712 526601204 /nfs/dbraw/zinc/60/12/04/526601204.db2.gz XTRSBSLYFBANPA-QGZVFWFLSA-N 1 2 462.547 1.945 50 0 JDAALO O=C(C[NH+]1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)CC1)Nc1ccccc1 ZINC000014847361 526728159 /nfs/dbraw/zinc/72/81/59/526728159.db2.gz KJNCPEAGYPAYNI-UHFFFAOYSA-N 1 2 459.572 1.632 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 ZINC000022788762 526768999 /nfs/dbraw/zinc/76/89/99/526768999.db2.gz FNBSGHIDOONIAS-UHFFFAOYSA-N 1 2 458.559 1.533 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 ZINC000022791834 526770060 /nfs/dbraw/zinc/77/00/60/526770060.db2.gz VEJPXJAQTCXCRB-UHFFFAOYSA-N 1 2 483.544 1.493 50 0 JDAALO O=C(C[NH+]1CCN(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CC1)NC1CC1 ZINC000022793382 526772274 /nfs/dbraw/zinc/77/22/74/526772274.db2.gz BWBJKDASIFFORJ-AREMUKBSSA-N 1 2 461.566 1.530 50 0 JDAALO O=C(C[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1)NCCc1c[nH]c2ccccc12 ZINC000022792921 526772457 /nfs/dbraw/zinc/77/24/57/526772457.db2.gz PUUJBVNFTWUXQL-UHFFFAOYSA-N 1 2 450.568 1.714 50 0 JDAALO O=C(CNC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)NCC[NH+]1CCOCC1 ZINC000048325526 526873764 /nfs/dbraw/zinc/87/37/64/526873764.db2.gz AVACZFHRTZSQMY-UHFFFAOYSA-N 1 2 458.519 1.313 50 0 JDAALO O=C(Cn1c(=O)ccc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000033077298 527350599 /nfs/dbraw/zinc/35/05/99/527350599.db2.gz HRDTVNRTWFFHIA-UHFFFAOYSA-N 1 2 481.578 1.530 50 0 JDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000021866218 527658295 /nfs/dbraw/zinc/65/82/95/527658295.db2.gz LDCBDNOAYLHFNV-UHFFFAOYSA-N 1 2 457.585 1.960 50 0 JDAALO O=C(NCCCN1CCCC1=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000033033750 527662933 /nfs/dbraw/zinc/66/29/33/527662933.db2.gz UNXOMZYEAWORNW-UHFFFAOYSA-N 1 2 491.639 1.701 50 0 JDAALO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000008662219 527672287 /nfs/dbraw/zinc/67/22/87/527672287.db2.gz PGPKPWARLVTPIX-UHFFFAOYSA-N 1 2 473.599 1.524 50 0 JDAALO Cc1nn(CC(=O)NCC[NH+]2CCOCC2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033267317 527702148 /nfs/dbraw/zinc/70/21/48/527702148.db2.gz MTFZMWDPLQCMQH-UHFFFAOYSA-N 1 2 461.526 1.130 50 0 JDAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(-c2cc(OC)ccc2OC)c1O ZINC000002128528 554058873 /nfs/dbraw/zinc/05/88/73/554058873.db2.gz HOEPXKXFPLXXRX-NRFANRHFSA-N 1 2 464.478 1.974 50 0 biogenic JDAALO O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2cccc[nH+]2)CC1 ZINC000002653586 554269721 /nfs/dbraw/zinc/26/97/21/554269721.db2.gz XXRYCRDCAVBZMQ-UHFFFAOYSA-N 1 2 450.948 1.718 50 0 JDAALO COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000004115431 554474174 /nfs/dbraw/zinc/47/41/74/554474174.db2.gz KSRGTZBJRJNTQE-IBGZPJMESA-N 1 2 474.583 1.991 50 0 JDAALO CCOC(=O)C[C@H](Nc1nc(N2CCOCC2)nc(N2CCOCC2)[nH+]1)c1ccc(C)cc1 ZINC000008856575 554752534 /nfs/dbraw/zinc/75/25/34/554752534.db2.gz NMMVQJDEIMPUJV-IBGZPJMESA-N 1 2 456.547 1.960 50 0 JDAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)[NH+](C)C ZINC000009051487 554872099 /nfs/dbraw/zinc/87/20/99/554872099.db2.gz MLZQLBMAHFIECB-HOCLYGCPSA-N 1 2 485.614 1.682 50 0 JDAALO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)Cc1cccs1 ZINC000009139723 554934531 /nfs/dbraw/zinc/93/45/31/554934531.db2.gz AEVSRQCYAWRAGL-UHFFFAOYSA-N 1 2 494.639 1.676 50 0 JDAALO C[N@@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)Cc1cccs1 ZINC000009139723 554934535 /nfs/dbraw/zinc/93/45/35/554934535.db2.gz AEVSRQCYAWRAGL-UHFFFAOYSA-N 1 2 494.639 1.676 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000009223093 554993117 /nfs/dbraw/zinc/99/31/17/554993117.db2.gz DGGAYGAVZVPFLH-KRWDZBQOSA-N 1 2 457.556 1.942 50 0 JDAALO C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000009376697 555137539 /nfs/dbraw/zinc/13/75/39/555137539.db2.gz JPJISUXIPSVCJF-INIZCTEOSA-N 1 2 471.583 1.361 50 0 JDAALO O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009529900 555324414 /nfs/dbraw/zinc/32/44/14/555324414.db2.gz AUOGUUWZTRHINU-MSOLQXFVSA-N 1 2 457.581 1.724 50 0 JDAALO CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cn3c4ccccc4[nH+]c3NCCO)CC2)cc1 ZINC000009540563 555333690 /nfs/dbraw/zinc/33/36/90/555333690.db2.gz VKVUFQAPRWKEMT-UHFFFAOYSA-N 1 2 487.582 1.581 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)c2)CC1 ZINC000013145827 555343779 /nfs/dbraw/zinc/34/37/79/555343779.db2.gz OKQSPXYBHUNUSC-UHFFFAOYSA-N 1 2 475.523 1.189 50 0 JDAALO COc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)cc1OC ZINC000013371890 555392611 /nfs/dbraw/zinc/39/26/11/555392611.db2.gz NLIHWVUDSKFXMG-PXNSSMCTSA-N 1 2 457.545 1.880 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+](C)Cc1ccc2c(c1)OCO2 ZINC000009683687 555412141 /nfs/dbraw/zinc/41/21/41/555412141.db2.gz RVAQZQXCGDEMHD-UHFFFAOYSA-N 1 2 477.539 1.515 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+](C)Cc1ccc2c(c1)OCO2 ZINC000009683687 555412144 /nfs/dbraw/zinc/41/21/44/555412144.db2.gz RVAQZQXCGDEMHD-UHFFFAOYSA-N 1 2 477.539 1.515 50 0 JDAALO O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000009789107 555507012 /nfs/dbraw/zinc/50/70/12/555507012.db2.gz WQLOOYJEDJHCDF-UHFFFAOYSA-N 1 2 490.601 1.993 50 0 JDAALO Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CC[NH+](CCO)CC1 ZINC000019873497 555524260 /nfs/dbraw/zinc/52/42/60/555524260.db2.gz DYSVLVHLRSMYFF-UHFFFAOYSA-N 1 2 466.567 1.860 50 0 JDAALO CC(=O)c1ccc(NC(=O)[C@@H]2C=C([O-])NC(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)=[NH+]2)cc1 ZINC000019928728 555544410 /nfs/dbraw/zinc/54/44/10/555544410.db2.gz FNBMIIXZXSJDTP-FQEVSTJZSA-N 1 2 477.521 1.619 50 0 JDAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009846604 555546371 /nfs/dbraw/zinc/54/63/71/555546371.db2.gz NLEVBTFSNHHEIK-UHFFFAOYSA-N 1 2 483.594 1.500 50 0 JDAALO COc1ccc(N([C@@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 ZINC000019973443 555575906 /nfs/dbraw/zinc/57/59/06/555575906.db2.gz BKCLGUMMBFPJNV-KRWDZBQOSA-N 1 2 475.567 1.923 50 0 JDAALO O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013688683 555581988 /nfs/dbraw/zinc/58/19/88/555581988.db2.gz WELPVUJRMBTGOZ-UHFFFAOYSA-N 1 2 462.506 1.795 50 0 JDAALO CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)C1=O ZINC000013691547 555585902 /nfs/dbraw/zinc/58/59/02/555585902.db2.gz ILUMSERGRLRTCM-UHFFFAOYSA-N 1 2 477.608 1.896 50 0 JDAALO O=C(c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1)N1CC[NH+](CCO)CC1 ZINC000013721931 555597515 /nfs/dbraw/zinc/59/75/15/555597515.db2.gz AOWCTKRCAGVVIS-UHFFFAOYSA-N 1 2 464.544 1.986 50 0 JDAALO CCOc1ccc(-n2c(=O)[nH]c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c2O)cc1 ZINC000020111579 555648581 /nfs/dbraw/zinc/64/85/81/555648581.db2.gz IFIABLZAUQMXPZ-LJQANCHMSA-N 1 2 467.478 1.945 50 0 biogenic JDAALO CCOc1ccc(-n2c(=O)[nH]c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c2O)cc1 ZINC000020111579 555648583 /nfs/dbraw/zinc/64/85/83/555648583.db2.gz IFIABLZAUQMXPZ-LJQANCHMSA-N 1 2 467.478 1.945 50 0 biogenic JDAALO COCCn1c(=O)[nH]c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O ZINC000020116995 555654561 /nfs/dbraw/zinc/65/45/61/555654561.db2.gz HOUPESUDRYRIEV-UHFFFAOYSA-N 1 2 466.494 1.023 50 0 JDAALO COc1ccc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCCC3)c(OC)c1 ZINC000010255157 555662998 /nfs/dbraw/zinc/66/29/98/555662998.db2.gz HUHBCWYBXRKZBW-UHFFFAOYSA-N 1 2 473.599 1.754 50 0 JDAALO COc1cc2c(cc1OC)[C@H]1[C@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N1CC2 ZINC000020153393 555672435 /nfs/dbraw/zinc/67/24/35/555672435.db2.gz NNBDFQFKUCNJKQ-RPWUZVMVSA-N 1 2 465.550 1.989 50 0 JDAALO O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014023470 555674419 /nfs/dbraw/zinc/67/44/19/555674419.db2.gz ZXWBXYXFYAAQJP-UHFFFAOYSA-N 1 2 487.578 1.406 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl ZINC000014083396 555682391 /nfs/dbraw/zinc/68/23/91/555682391.db2.gz FLNFIQWBYZQNCC-UHFFFAOYSA-N 1 2 467.979 1.647 50 0 JDAALO COc1cc2c(cc1OC)[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1c3ccccc3CCN1C2=O ZINC000020208842 555701234 /nfs/dbraw/zinc/70/12/34/555701234.db2.gz RGQMBMXNZAAAKS-ZEQRLZLVSA-N 1 2 465.550 1.989 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000014162971 555716693 /nfs/dbraw/zinc/71/66/93/555716693.db2.gz CXZDIJCAYIKMRP-GOSISDBHSA-N 1 2 494.639 1.216 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000014162971 555716696 /nfs/dbraw/zinc/71/66/96/555716696.db2.gz CXZDIJCAYIKMRP-GOSISDBHSA-N 1 2 494.639 1.216 50 0 JDAALO CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc4cccnc43)CC2)cc1 ZINC000014171051 555722605 /nfs/dbraw/zinc/72/26/05/555722605.db2.gz HHXBNIBTUCOMRV-UHFFFAOYSA-N 1 2 474.608 1.992 50 0 JDAALO COc1cc2nc(=S)n3c(O)c(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)[nH]c3c2cc1OC ZINC000020234121 555725592 /nfs/dbraw/zinc/72/55/92/555725592.db2.gz BUGOGONJKWSKEB-INIZCTEOSA-N 1 2 494.577 1.896 50 0 JDAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 ZINC000014198893 555730730 /nfs/dbraw/zinc/73/07/30/555730730.db2.gz QGGWQLCWUVGUEV-UHFFFAOYSA-N 1 2 470.661 1.598 50 0 JDAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 ZINC000014198893 555730734 /nfs/dbraw/zinc/73/07/34/555730734.db2.gz QGGWQLCWUVGUEV-UHFFFAOYSA-N 1 2 470.661 1.598 50 0 JDAALO COc1ccc(C(NC(=O)C[NH+]2CCC(NS(C)(=O)=O)CC2)c2ccc(OC)cc2)cc1 ZINC000011104984 555759781 /nfs/dbraw/zinc/75/97/81/555759781.db2.gz DKRKFUAXIHTFIM-UHFFFAOYSA-N 1 2 461.584 1.923 50 0 JDAALO CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000011116377 555760224 /nfs/dbraw/zinc/76/02/24/555760224.db2.gz HREYIDXGPRLVNK-FQEVSTJZSA-N 1 2 457.556 1.298 50 0 JDAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)C(=O)N2CCOCC2)CC1 ZINC000020289637 555760934 /nfs/dbraw/zinc/76/09/34/555760934.db2.gz OBPBODLDHWQODQ-PGRDOPGGSA-N 1 2 472.611 1.984 50 0 JDAALO COc1ccccc1N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000020331876 555777010 /nfs/dbraw/zinc/77/70/10/555777010.db2.gz BYGLMZVLDQXHAU-UHFFFAOYSA-N 1 2 461.540 1.534 50 0 JDAALO COc1ccc(CCC(=O)NCCn2ncc3c2nc[nH+]c3N2CCN(c3ncccn3)CC2)cc1 ZINC000011666000 555795698 /nfs/dbraw/zinc/79/56/98/555795698.db2.gz UYBHJKZFBMVYFT-UHFFFAOYSA-N 1 2 487.568 1.701 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3[nH+]cnc4c3cnn4C)CC2)cc1C ZINC000011685248 555799106 /nfs/dbraw/zinc/79/91/06/555799106.db2.gz NSNNTTIOCWOKLN-UHFFFAOYSA-N 1 2 460.585 1.605 50 0 JDAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1ccc(F)cc1 ZINC000014404524 555807071 /nfs/dbraw/zinc/80/70/71/555807071.db2.gz UUBQAESLTHSQSO-LJQANCHMSA-N 1 2 461.519 1.438 50 0 JDAALO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccccn3)[N@H+](Cc3ccc(F)cc3)C2)c1C(=O)OC ZINC000011785984 555819043 /nfs/dbraw/zinc/81/90/43/555819043.db2.gz RHFQTJSYKTUMPC-OALUTQOASA-N 1 2 496.499 1.517 50 0 JDAALO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccccn3)[N@@H+](Cc3ccc(F)cc3)C2)c1C(=O)OC ZINC000011785984 555819046 /nfs/dbraw/zinc/81/90/46/555819046.db2.gz RHFQTJSYKTUMPC-OALUTQOASA-N 1 2 496.499 1.517 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000020590947 555837938 /nfs/dbraw/zinc/83/79/38/555837938.db2.gz FPGNXBKLMQYQQD-UHFFFAOYSA-N 1 2 488.951 1.939 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CCN(Cc1nc3ccccc3n1C)CC2 ZINC000014999617 555844026 /nfs/dbraw/zinc/84/40/26/555844026.db2.gz LHZVFRPINJKRAP-UHFFFAOYSA-N 1 2 489.580 1.819 50 0 JDAALO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(OC)cc1F)CC2 ZINC000015000326 555844654 /nfs/dbraw/zinc/84/46/54/555844654.db2.gz JXTZGJZMOKXXMP-INIZCTEOSA-N 1 2 487.528 1.698 50 0 JDAALO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@@H+](Cc1ccc(OC)cc1F)CC2 ZINC000015000326 555844655 /nfs/dbraw/zinc/84/46/55/555844655.db2.gz JXTZGJZMOKXXMP-INIZCTEOSA-N 1 2 487.528 1.698 50 0 JDAALO COCCn1c(=O)c2ccc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)cc2[nH]c1=S ZINC000020645569 555846993 /nfs/dbraw/zinc/84/69/93/555846993.db2.gz BSEYKKTYFFAXHR-UHFFFAOYSA-N 1 2 473.599 1.278 50 0 JDAALO CC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011878519 555848025 /nfs/dbraw/zinc/84/80/25/555848025.db2.gz NKYQOUSPXUAAJU-QHCPKHFHSA-N 1 2 450.539 1.860 50 0 JDAALO CC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011878519 555848026 /nfs/dbraw/zinc/84/80/26/555848026.db2.gz NKYQOUSPXUAAJU-QHCPKHFHSA-N 1 2 450.539 1.860 50 0 JDAALO CC(=O)N1CCN(C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011878520 555848031 /nfs/dbraw/zinc/84/80/31/555848031.db2.gz NKYQOUSPXUAAJU-HSZRJFAPSA-N 1 2 450.539 1.860 50 0 JDAALO CC(=O)N1CCN(C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011878520 555848032 /nfs/dbraw/zinc/84/80/32/555848032.db2.gz NKYQOUSPXUAAJU-HSZRJFAPSA-N 1 2 450.539 1.860 50 0 JDAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@@H]3CCCN(C(=O)c4cc(=O)[nH]c(=O)[nH]4)C3)cc2)CC1 ZINC000015066963 555867095 /nfs/dbraw/zinc/86/70/95/555867095.db2.gz KYHCJTSPICCNHR-LJQANCHMSA-N 1 2 499.568 1.681 50 0 JDAALO O=C(NCCCNC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(CN2CCOCC2)cc1 ZINC000022064261 555868605 /nfs/dbraw/zinc/86/86/05/555868605.db2.gz ZSQCIDYQCFWVBO-UHFFFAOYSA-N 1 2 480.609 1.901 50 0 JDAALO CN(C)S(=O)(=O)c1ccc(SCC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)nc1 ZINC000022201182 555884572 /nfs/dbraw/zinc/88/45/72/555884572.db2.gz SUPBLPQANFJSSU-GOSISDBHSA-N 1 2 464.613 1.441 50 0 JDAALO CN(C)S(=O)(=O)c1ccc(SCC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)nc1 ZINC000022201182 555884575 /nfs/dbraw/zinc/88/45/75/555884575.db2.gz SUPBLPQANFJSSU-GOSISDBHSA-N 1 2 464.613 1.441 50 0 JDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000022226747 555885904 /nfs/dbraw/zinc/88/59/04/555885904.db2.gz WFWIZAVMPMGLTG-UHFFFAOYSA-N 1 2 452.544 1.294 50 0 JDAALO CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1 ZINC000022239883 555895140 /nfs/dbraw/zinc/89/51/40/555895140.db2.gz IRKJRFHTQAANMQ-UHFFFAOYSA-N 1 2 454.531 1.169 50 0 JDAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)C(=O)NC(N)=O ZINC000022240300 555895399 /nfs/dbraw/zinc/89/53/99/555895399.db2.gz VDHFTDRSARAFTA-OAHLLOKOSA-N 1 2 463.585 1.264 50 0 JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@@H]4CCCO4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414851 555906641 /nfs/dbraw/zinc/90/66/41/555906641.db2.gz BJSVWNJSFKEJMP-RXVVDRJESA-N 1 2 492.536 1.886 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@@H]4CCCO4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414851 555906644 /nfs/dbraw/zinc/90/66/44/555906644.db2.gz BJSVWNJSFKEJMP-RXVVDRJESA-N 1 2 492.536 1.886 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCOCC1)[N@H+](C)CC3)OCO2 ZINC000015415051 555906878 /nfs/dbraw/zinc/90/68/78/555906878.db2.gz CRQPVNKLISKOGS-HXUWFJFHSA-N 1 2 478.509 1.449 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCOCC1)[N@@H+](C)CC3)OCO2 ZINC000015415051 555906880 /nfs/dbraw/zinc/90/68/80/555906880.db2.gz CRQPVNKLISKOGS-HXUWFJFHSA-N 1 2 478.509 1.449 50 0 biogenic JDAALO O=C(CSc1nnnn1Cc1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022358644 555925435 /nfs/dbraw/zinc/92/54/35/555925435.db2.gz VVJAGLHVSWVYGH-UHFFFAOYSA-N 1 2 452.540 1.887 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(CCCc2ccccc2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022406702 555929506 /nfs/dbraw/zinc/92/95/06/555929506.db2.gz NJNPKCQFSNVURR-UHFFFAOYSA-N 1 2 464.570 1.731 50 0 JDAALO CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)cc1 ZINC000022908874 555965603 /nfs/dbraw/zinc/96/56/03/555965603.db2.gz AFZDRSOAYAXZSD-UHFFFAOYSA-N 1 2 456.568 1.998 50 0 JDAALO COc1cc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)cc(OC)c1 ZINC000022908907 555965991 /nfs/dbraw/zinc/96/59/91/555965991.db2.gz OUASYEVHBPKCEV-UHFFFAOYSA-N 1 2 474.583 1.812 50 0 JDAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000022912729 555968059 /nfs/dbraw/zinc/96/80/59/555968059.db2.gz FNYHTZLDXMQVFF-MHZLTWQESA-N 1 2 491.592 1.714 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1cccc(I)c1 ZINC000022915585 555970323 /nfs/dbraw/zinc/97/03/23/555970323.db2.gz CVMXNEKOSDTGJJ-UHFFFAOYSA-N 1 2 456.328 1.470 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 ZINC000022921629 555975481 /nfs/dbraw/zinc/97/54/81/555975481.db2.gz RRJCWHFOKOVAHX-UHFFFAOYSA-N 1 2 465.554 1.354 50 0 JDAALO NS(=O)(=O)c1ccc(CCNC(=O)C[NH+]2CCN(Cc3c(F)cccc3Cl)CC2)cc1 ZINC000022921818 555975486 /nfs/dbraw/zinc/97/54/86/555975486.db2.gz SQEVFKIDKLJLDW-UHFFFAOYSA-N 1 2 468.982 1.603 50 0 JDAALO COc1cccc([C@]2(C)NC(=O)N(CN3CC[NH+](CC(=O)N4CCCCCC4)CC3)C2=O)c1 ZINC000022928310 555978598 /nfs/dbraw/zinc/97/85/98/555978598.db2.gz XADSKJWXJMDRRF-DEOSSOPVSA-N 1 2 457.575 1.440 50 0 JDAALO CSc1nc2nc(C)c(CC(=O)OCC(=O)NCc3ccccc3C[NH+]3CCOCC3)c(C)n2n1 ZINC000022988599 555995372 /nfs/dbraw/zinc/99/53/72/555995372.db2.gz NPNAAXSLXGGBMI-UHFFFAOYSA-N 1 2 498.609 1.697 50 0 JDAALO Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996637 555996232 /nfs/dbraw/zinc/99/62/32/555996232.db2.gz UGFPPURTDROVID-UHFFFAOYSA-N 1 2 456.568 1.942 50 0 JDAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996746 555996569 /nfs/dbraw/zinc/99/65/69/555996569.db2.gz BFJIFNQIIQGBIQ-UHFFFAOYSA-N 1 2 473.555 1.091 50 0 JDAALO Cc1ccc(CNC(=O)CN(C(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022996743 555996716 /nfs/dbraw/zinc/99/67/16/555996716.db2.gz FGAGOVDCIJKHEZ-UHFFFAOYSA-N 1 2 458.584 1.978 50 0 JDAALO CCN(CC)S(=O)(=O)N1CCC(C(=O)N2CC[NH+](Cc3noc4ccccc43)CC2)CC1 ZINC000015828258 556015529 /nfs/dbraw/zinc/01/55/29/556015529.db2.gz DFQKLONOMBAAGW-UHFFFAOYSA-N 1 2 463.604 1.771 50 0 JDAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCC[NH+]3CCOCC3)c12 ZINC000023128261 556017305 /nfs/dbraw/zinc/01/73/05/556017305.db2.gz BYLLVUCQAYQGSY-MRXNPFEDSA-N 1 2 489.623 1.890 50 0 JDAALO COc1ccc(OC)c(CN2CCc3c(C(=O)NCCCn4cc[nH+]c4)c(OC)cc(=O)n3CC2)c1 ZINC000023128443 556017580 /nfs/dbraw/zinc/01/75/80/556017580.db2.gz RJGPGKWCMOZFRM-UHFFFAOYSA-N 1 2 495.580 1.949 50 0 JDAALO CN1CCN(S(=O)(=O)c2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc2)CC1 ZINC000023243469 556033726 /nfs/dbraw/zinc/03/37/26/556033726.db2.gz FBGFEAGYDDRQOO-UHFFFAOYSA-N 1 2 459.572 1.069 50 0 JDAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccccc3F)CC2)C1=O ZINC000023248680 556034456 /nfs/dbraw/zinc/03/44/56/556034456.db2.gz FDKIHHPGGJSKNM-VWLOTQADSA-N 1 2 467.545 1.918 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCCCC2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000023254099 556035172 /nfs/dbraw/zinc/03/51/72/556035172.db2.gz QJXBEHQOMYCFKM-UHFFFAOYSA-N 1 2 479.507 1.855 50 0 JDAALO COCCNC(=O)C[NH+]1CCN(Cn2nc(-c3ccccc3Br)[nH]c2=S)CC1 ZINC000023257317 556036033 /nfs/dbraw/zinc/03/60/33/556036033.db2.gz DLJURUNOTNCEEH-UHFFFAOYSA-N 1 2 469.409 1.708 50 0 JDAALO CCn1c(CCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21 ZINC000012556629 556042879 /nfs/dbraw/zinc/04/28/79/556042879.db2.gz RUCDZOKUAFFIAN-UHFFFAOYSA-N 1 2 485.610 1.859 50 0 JDAALO CCn1cnc2c1c(=O)n(CC(=O)N1CCN(c3cccc[nH+]3)CC1)c(=O)n2Cc1ccccc1 ZINC000012556668 556043161 /nfs/dbraw/zinc/04/31/61/556043161.db2.gz XQONJTUQANXNEF-UHFFFAOYSA-N 1 2 473.537 1.172 50 0 JDAALO O=C1CCCN1c1ccc(CN2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000023358753 556048891 /nfs/dbraw/zinc/04/88/91/556048891.db2.gz LUVJPNJVABKIKL-JOCHJYFZSA-N 1 2 490.560 1.987 50 0 JDAALO COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1 ZINC000015880129 556051726 /nfs/dbraw/zinc/05/17/26/556051726.db2.gz XYHCHLONJLXEFY-UHFFFAOYSA-N 1 2 468.601 1.667 50 0 JDAALO COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1 ZINC000015880129 556051729 /nfs/dbraw/zinc/05/17/29/556051729.db2.gz XYHCHLONJLXEFY-UHFFFAOYSA-N 1 2 468.601 1.667 50 0 JDAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000012569648 556072884 /nfs/dbraw/zinc/07/28/84/556072884.db2.gz IHRBPIWOZCOWQD-PKOBYXMFSA-N 1 2 475.567 1.806 50 0 JDAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000012569648 556072888 /nfs/dbraw/zinc/07/28/88/556072888.db2.gz IHRBPIWOZCOWQD-PKOBYXMFSA-N 1 2 475.567 1.806 50 0 JDAALO CCn1c(=O)c(C(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)c(N)n(Cc2ccccc2)c1=O ZINC000012582786 556080098 /nfs/dbraw/zinc/08/00/98/556080098.db2.gz AGVUEHKVLOKGJM-UHFFFAOYSA-N 1 2 450.495 1.704 50 0 JDAALO CCn1c(=O)c(C(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)c(N)n(Cc2ccccc2)c1=O ZINC000012582786 556080099 /nfs/dbraw/zinc/08/00/99/556080099.db2.gz AGVUEHKVLOKGJM-UHFFFAOYSA-N 1 2 450.495 1.704 50 0 JDAALO COc1ccc(C[NH+]2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1OC ZINC000023674065 556082994 /nfs/dbraw/zinc/08/29/94/556082994.db2.gz FEPSFTRSWMOHPY-UHFFFAOYSA-N 1 2 458.559 1.993 50 0 JDAALO CCOC(=O)C1CC[NH+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1 ZINC000012586540 556083497 /nfs/dbraw/zinc/08/34/97/556083497.db2.gz IEHGPXPNCWDNQK-UHFFFAOYSA-N 1 2 453.561 1.230 50 0 JDAALO CC(C)(CNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)[NH+]1CCOCC1 ZINC000023717379 556084955 /nfs/dbraw/zinc/08/49/55/556084955.db2.gz QBVSKAYCJVPKQM-LJQANCHMSA-N 1 2 487.626 1.950 50 0 JDAALO CC(C)(CNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)[NH+]1CCOCC1 ZINC000023717376 556085018 /nfs/dbraw/zinc/08/50/18/556085018.db2.gz QBVSKAYCJVPKQM-IBGZPJMESA-N 1 2 487.626 1.950 50 0 JDAALO O=S(=O)(CCN1CC[NH+](CCS(=O)(=O)Oc2ccccc2)CC1)Oc1ccccc1 ZINC000023777129 556088206 /nfs/dbraw/zinc/08/82/06/556088206.db2.gz WVFJYVYCZJQWDS-UHFFFAOYSA-N 1 2 454.570 1.422 50 0 JDAALO CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000023817993 556089697 /nfs/dbraw/zinc/08/96/97/556089697.db2.gz PXOLYDAKJSFCCG-SFHVURJKSA-N 1 2 459.568 1.779 50 0 JDAALO C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023846390 556092106 /nfs/dbraw/zinc/09/21/06/556092106.db2.gz XOYYETJIVSQKKE-KRWDZBQOSA-N 1 2 460.556 1.254 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000023865373 556093921 /nfs/dbraw/zinc/09/39/21/556093921.db2.gz AEJMXBMNZSTIOG-NRFANRHFSA-N 1 2 473.595 1.647 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000023865373 556093924 /nfs/dbraw/zinc/09/39/24/556093924.db2.gz AEJMXBMNZSTIOG-NRFANRHFSA-N 1 2 473.595 1.647 50 0 JDAALO COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1S(=O)(=O)NC1CC1 ZINC000023867084 556095606 /nfs/dbraw/zinc/09/56/06/556095606.db2.gz OSOPVMRHJWPXSG-UHFFFAOYSA-N 1 2 459.568 1.898 50 0 JDAALO O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023873101 556096587 /nfs/dbraw/zinc/09/65/87/556096587.db2.gz YJWOVSFVTBOQQS-HXUWFJFHSA-N 1 2 487.578 1.831 50 0 JDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000023882138 556098640 /nfs/dbraw/zinc/09/86/40/556098640.db2.gz UKNLJZKBONLZAE-UHFFFAOYSA-N 1 2 481.582 1.778 50 0 JDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000023994678 556115128 /nfs/dbraw/zinc/11/51/28/556115128.db2.gz XMHNUUDPMANHNL-UHFFFAOYSA-N 1 2 477.558 1.609 50 0 JDAALO NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c1 ZINC000024013427 556116356 /nfs/dbraw/zinc/11/63/56/556116356.db2.gz MBQVTVYNMXWEEB-UHFFFAOYSA-N 1 2 486.594 1.064 50 0 JDAALO NS(=O)(=O)c1ccc(Br)c(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000024379575 556130214 /nfs/dbraw/zinc/13/02/14/556130214.db2.gz CCXJUAOBWVKJSI-UHFFFAOYSA-N 1 2 468.373 1.859 50 0 JDAALO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cn4cc(C)ccc4[nH+]3)c2)CC1 ZINC000016250498 556131344 /nfs/dbraw/zinc/13/13/44/556131344.db2.gz KHEFQSVTMSNHPC-UHFFFAOYSA-N 1 2 456.524 1.853 50 0 JDAALO C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000012916891 556136064 /nfs/dbraw/zinc/13/60/64/556136064.db2.gz AVWYLUYGHXBJBH-YOEHRIQHSA-N 1 2 451.545 1.100 50 0 JDAALO COc1ccc(C[NH+]2CCN(S(=O)(=O)CCN(C)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000024707718 556146149 /nfs/dbraw/zinc/14/61/49/556146149.db2.gz KEVKERCXHOQJQM-UHFFFAOYSA-N 1 2 485.603 1.602 50 0 JDAALO Cc1ccc(C(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)cc1S(=O)(=O)NCc1ccccc1 ZINC000024712532 556146529 /nfs/dbraw/zinc/14/65/29/556146529.db2.gz HGXFPIPPSLSMCW-UHFFFAOYSA-N 1 2 472.611 1.710 50 0 JDAALO Cc1ccc(C(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)cc1S(=O)(=O)NCc1ccccc1 ZINC000024712532 556146530 /nfs/dbraw/zinc/14/65/30/556146530.db2.gz HGXFPIPPSLSMCW-UHFFFAOYSA-N 1 2 472.611 1.710 50 0 JDAALO O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000012939220 556153002 /nfs/dbraw/zinc/15/30/02/556153002.db2.gz VQKUTGIWNBUDCU-UHFFFAOYSA-N 1 2 486.594 1.315 50 0 JDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012971505 556163110 /nfs/dbraw/zinc/16/31/10/556163110.db2.gz VJYIMECKBVPJTF-UHFFFAOYSA-N 1 2 459.568 1.470 50 0 JDAALO COc1cc(OC)cc([C@H](NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2[nH+]ccn2C)c1 ZINC000024977504 556167105 /nfs/dbraw/zinc/16/71/05/556167105.db2.gz LUCBJZHJELFURM-NRFANRHFSA-N 1 2 452.467 1.802 50 0 JDAALO CCOc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000025662543 556228819 /nfs/dbraw/zinc/22/88/19/556228819.db2.gz ZQOWAWGIIFWCNZ-LJQANCHMSA-N 1 2 492.594 1.993 50 0 JDAALO CCCCN(C(=O)C[NH+]1CCN(c2ccccc2)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000013032071 556230278 /nfs/dbraw/zinc/23/02/78/556230278.db2.gz HOIOKSOUGHLDOG-UHFFFAOYSA-N 1 2 456.591 1.874 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1 ZINC000017177874 556232856 /nfs/dbraw/zinc/23/28/56/556232856.db2.gz HCJNMBHPXDYXNW-HSZRJFAPSA-N 1 2 479.560 1.603 50 0 JDAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000017179647 556234121 /nfs/dbraw/zinc/23/41/21/556234121.db2.gz HTHQXGLRQNARRJ-HNNXBMFYSA-N 1 2 478.596 1.543 50 0 JDAALO O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190254 556236254 /nfs/dbraw/zinc/23/62/54/556236254.db2.gz CMZZCJPGSSWYEJ-QHCPKHFHSA-N 1 2 478.597 1.190 50 0 JDAALO CS(=O)(=O)CC[C@H](C(=O)N1CC[NH+](CCc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O ZINC000027253128 556275679 /nfs/dbraw/zinc/27/56/79/556275679.db2.gz DZUBCBHUUXZDIN-JOCHJYFZSA-N 1 2 483.590 1.473 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2c1 ZINC000018142965 556293600 /nfs/dbraw/zinc/29/36/00/556293600.db2.gz BMFMGFAJCXKKBM-UHFFFAOYSA-N 1 2 469.567 1.916 50 0 JDAALO COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000013109710 556309394 /nfs/dbraw/zinc/30/93/94/556309394.db2.gz LSKBXDKRJXSPHZ-UHFFFAOYSA-N 1 2 495.001 1.995 50 0 JDAALO COc1ccc(CCNC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)cc1 ZINC000018524917 556322393 /nfs/dbraw/zinc/32/23/93/556322393.db2.gz NLQKOCHXAXHGLZ-KRWDZBQOSA-N 1 2 478.640 1.866 50 0 JDAALO COc1ccc(CNC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)cc1OC ZINC000018524966 556322436 /nfs/dbraw/zinc/32/24/36/556322436.db2.gz LSNRXTMHQDHJQY-MRXNPFEDSA-N 1 2 494.639 1.832 50 0 JDAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000018524986 556322586 /nfs/dbraw/zinc/32/25/86/556322586.db2.gz FRVHTYALYSJJOC-ZDUSSCGKSA-N 1 2 476.584 1.307 50 0 JDAALO CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000019077487 556328980 /nfs/dbraw/zinc/32/89/80/556328980.db2.gz NHCXJOZNXGLZQQ-SFHVURJKSA-N 1 2 460.585 1.738 50 0 JDAALO COC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)cc1 ZINC000019078821 556329848 /nfs/dbraw/zinc/32/98/48/556329848.db2.gz RIGDTBVIDVPGER-INIZCTEOSA-N 1 2 492.579 1.224 50 0 JDAALO CCOC(=O)C1=C(CN2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)NC(=O)N[C@H]1c1ccccc1 ZINC000028752162 556341030 /nfs/dbraw/zinc/34/10/30/556341030.db2.gz QPFHLIPQWZWQAY-IERDGZPVSA-N 1 2 455.559 1.142 50 0 JDAALO CCOC(=O)C1C(CN2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000028752162 556341035 /nfs/dbraw/zinc/34/10/35/556341035.db2.gz QPFHLIPQWZWQAY-IERDGZPVSA-N 1 2 455.559 1.142 50 0 JDAALO COc1ccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 ZINC000013128557 556347951 /nfs/dbraw/zinc/34/79/51/556347951.db2.gz LNRPCHJXDKEDIX-OAQYLSRUSA-N 1 2 489.594 1.519 50 0 JDAALO CCCn1c(N)c(C(=O)C[N@H+](Cc2ccc(C(=O)NCC(F)(F)F)cc2)C2CC2)c(=O)n(C)c1=O ZINC000029698157 556355689 /nfs/dbraw/zinc/35/56/89/556355689.db2.gz BWVAMVQUEINIOX-UHFFFAOYSA-N 1 2 495.502 1.679 50 0 JDAALO CCCn1c(N)c(C(=O)C[N@@H+](Cc2ccc(C(=O)NCC(F)(F)F)cc2)C2CC2)c(=O)n(C)c1=O ZINC000029698157 556355693 /nfs/dbraw/zinc/35/56/93/556355693.db2.gz BWVAMVQUEINIOX-UHFFFAOYSA-N 1 2 495.502 1.679 50 0 JDAALO COc1ccccc1[C@@]1(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC(=O)N(C)C1=O ZINC000019740352 556364161 /nfs/dbraw/zinc/36/41/61/556364161.db2.gz HSIDGBYIVCFXOG-SANMLTNESA-N 1 2 479.533 1.785 50 0 JDAALO C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)C1=O ZINC000019797402 556375427 /nfs/dbraw/zinc/37/54/27/556375427.db2.gz SGHPVNMPRWUZOW-INIZCTEOSA-N 1 2 471.535 1.686 50 0 JDAALO O=C(c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019797464 556375443 /nfs/dbraw/zinc/37/54/43/556375443.db2.gz WBECUMYGKRURAV-UHFFFAOYSA-N 1 2 457.508 1.440 50 0 JDAALO C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)C1=O ZINC000019797401 556375504 /nfs/dbraw/zinc/37/55/04/556375504.db2.gz SGHPVNMPRWUZOW-MRXNPFEDSA-N 1 2 471.535 1.686 50 0 JDAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1)Nc1ccccc1Cl ZINC000019820947 556390980 /nfs/dbraw/zinc/39/09/80/556390980.db2.gz ZCQWXBIARSHAEV-IBGZPJMESA-N 1 2 470.961 1.213 50 0 JDAALO COc1cc2ncn(CCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)c2cc1OC ZINC000031807693 556405278 /nfs/dbraw/zinc/40/52/78/556405278.db2.gz TUJOKOLUVZFSHE-UHFFFAOYSA-N 1 2 480.521 1.877 50 0 JDAALO O=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F ZINC000032275862 556434042 /nfs/dbraw/zinc/43/40/42/556434042.db2.gz JAAJUISVTWAFTC-HNNXBMFYSA-N 1 2 462.432 1.605 50 0 JDAALO O=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F ZINC000032275862 556434045 /nfs/dbraw/zinc/43/40/45/556434045.db2.gz JAAJUISVTWAFTC-HNNXBMFYSA-N 1 2 462.432 1.605 50 0 JDAALO O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)NCc1cccnc1-n1cc[nH+]c1 ZINC000032803403 556497645 /nfs/dbraw/zinc/49/76/45/556497645.db2.gz IYBXUZLCYVWDCT-UHFFFAOYSA-N 1 2 456.528 1.288 50 0 JDAALO COc1ccccc1[C@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1[nH+]ccn1C ZINC000032843484 556509199 /nfs/dbraw/zinc/50/91/99/556509199.db2.gz IZSOVCAHRXLFSY-FQEVSTJZSA-N 1 2 453.524 1.763 50 0 JDAALO COc1ccccc1[C@H](NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)c1[nH+]ccn1C ZINC000032893090 556524426 /nfs/dbraw/zinc/52/44/26/556524426.db2.gz WJUYJPRRLNHGOI-NRFANRHFSA-N 1 2 466.542 1.495 50 0 JDAALO O=C(C[NH+]1CCN(CN2C(=O)N[C@@H](c3ccccc3OC(F)(F)F)C2=O)CC1)N1CCCCC1 ZINC000032932629 556547866 /nfs/dbraw/zinc/54/78/66/556547866.db2.gz PVDFAKSYFZJEAT-IBGZPJMESA-N 1 2 483.491 1.766 50 0 JDAALO CCN1CC[NH+](Cc2ccc(NC(=O)C(=O)NCc3ccc(Cn4cncn4)cc3)cc2)CC1 ZINC000032937338 556552373 /nfs/dbraw/zinc/55/23/73/556552373.db2.gz UXMZMVLVNPGJEZ-UHFFFAOYSA-N 1 2 461.570 1.719 50 0 JDAALO COCCN(C(=O)C[N@@H+]1CCc2ccccc2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000034858990 563116986 /nfs/dbraw/zinc/11/69/86/563116986.db2.gz NHZMLDURHLMAFJ-UHFFFAOYSA-N 1 2 463.538 1.205 50 0 JDAALO COCCN(C(=O)C[N@H+]1CCc2ccccc2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000034858990 563116987 /nfs/dbraw/zinc/11/69/87/563116987.db2.gz NHZMLDURHLMAFJ-UHFFFAOYSA-N 1 2 463.538 1.205 50 0 JDAALO COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cn3ccc(C)cc3[nH+]2)c1OC ZINC000036385669 563128635 /nfs/dbraw/zinc/12/86/35/563128635.db2.gz NDKLKMGGRFWRGU-LJQANCHMSA-N 1 2 451.527 1.667 50 0 JDAALO O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000055556988 563206018 /nfs/dbraw/zinc/20/60/18/563206018.db2.gz RFMPAOPGGSXPGP-UHFFFAOYSA-N 1 2 462.547 1.607 50 0 JDAALO CCN(C(=O)C[NH+]1CCN(c2ccccc2OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000059722080 563209140 /nfs/dbraw/zinc/20/91/40/563209140.db2.gz NXNZHGPIBPYSPS-UHFFFAOYSA-N 1 2 492.580 1.351 50 0 JDAALO COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccc2c(c1)OCO2 ZINC000054093196 569589287 /nfs/dbraw/zinc/58/92/87/569589287.db2.gz QHJUBAGTPQYADF-YWZLYKJASA-N 1 2 453.538 1.461 50 0 JDAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 ZINC000054313845 569589939 /nfs/dbraw/zinc/58/99/39/569589939.db2.gz RAIAKNRXVHCOCM-OAQYLSRUSA-N 1 2 453.518 1.304 50 0 JDAALO O=C(NCCCN1CCCC1=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945628 569592761 /nfs/dbraw/zinc/59/27/61/569592761.db2.gz JDWGYFSAHAQSKV-OAQYLSRUSA-N 1 2 485.560 1.527 50 0 JDAALO CC1=[NH+]N(CCN2CCN(c3ccccc3F)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C ZINC000056979792 569593788 /nfs/dbraw/zinc/59/37/88/569593788.db2.gz HATZZQYKMAFUMN-MRXNPFEDSA-N 1 2 468.537 1.152 50 0 JDAALO CC1=NN(CC[NH+]2CCN(c3ccccc3F)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C ZINC000056979792 569593790 /nfs/dbraw/zinc/59/37/90/569593790.db2.gz HATZZQYKMAFUMN-MRXNPFEDSA-N 1 2 468.537 1.152 50 0 JDAALO O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008710642 569595776 /nfs/dbraw/zinc/59/57/76/569595776.db2.gz UNHUENIBEVJRSA-UHFFFAOYSA-N 1 2 465.583 1.940 50 0 JDAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)N[C@H]1CCS(=O)(=O)C1 ZINC000008720478 569598100 /nfs/dbraw/zinc/59/81/00/569598100.db2.gz SWBRZEAHKJZPRD-INIZCTEOSA-N 1 2 467.592 1.788 50 0 JDAALO CC[C@@H](C[NH+]1CCOCC1)NC(=O)C1CCN(c2c(C)n(-c3ccccc3)c(=O)n(C)c2=O)CC1 ZINC000032999344 569613653 /nfs/dbraw/zinc/61/36/53/569613653.db2.gz KPCQPTKUVZCESK-NRFANRHFSA-N 1 2 483.613 1.288 50 0 JDAALO CC[C@H](C[NH+]1CCOCC1)NC(=O)C1CCN(c2c(C)n(-c3ccccc3)c(=O)n(C)c2=O)CC1 ZINC000032999345 569613695 /nfs/dbraw/zinc/61/36/95/569613695.db2.gz KPCQPTKUVZCESK-OAQYLSRUSA-N 1 2 483.613 1.288 50 0 JDAALO Cc1ccc(F)c(NC(=O)c2coc(CN3CCN(C[C@H](O)C[NH+]4CCOCC4)CC3)n2)c1 ZINC000034677344 569641859 /nfs/dbraw/zinc/64/18/59/569641859.db2.gz AXBUTFKEYUJYHV-SFHVURJKSA-N 1 2 461.538 1.185 50 0 JDAALO O=C(Nc1ccc(F)c(Cl)c1)c1coc(CN2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677516 569641877 /nfs/dbraw/zinc/64/18/77/569641877.db2.gz PCSFXFSNAZFNEJ-KRWDZBQOSA-N 1 2 481.956 1.530 50 0 JDAALO Cc1ccc(NC(=O)c2coc(CN3CCN(C[C@H](O)C[NH+]4CCOCC4)CC3)n2)cc1Cl ZINC000034677570 569641928 /nfs/dbraw/zinc/64/19/28/569641928.db2.gz YTNDOKQMSPERPI-IBGZPJMESA-N 1 2 477.993 1.699 50 0 JDAALO Cc1ccc(NC(=O)c2coc(CN3CCN(C[C@@H](O)C[NH+]4CCOCC4)CC3)n2)cc1Cl ZINC000034677571 569641946 /nfs/dbraw/zinc/64/19/46/569641946.db2.gz YTNDOKQMSPERPI-LJQANCHMSA-N 1 2 477.993 1.699 50 0 JDAALO Cc1ccc(NC(=O)c2coc(CN3CCN(C[C@H](O)C[NH+]4CCOCC4)CC3)n2)cc1F ZINC000034677472 569642036 /nfs/dbraw/zinc/64/20/36/569642036.db2.gz LUIZYBVDQSOHQZ-IBGZPJMESA-N 1 2 461.538 1.185 50 0 JDAALO COCCN(C[C@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000034691354 569645828 /nfs/dbraw/zinc/64/58/28/569645828.db2.gz MUEFVNXABYMDBS-NHCUHLMSSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000034691354 569645829 /nfs/dbraw/zinc/64/58/29/569645829.db2.gz MUEFVNXABYMDBS-NHCUHLMSSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000034691354 569645830 /nfs/dbraw/zinc/64/58/30/569645830.db2.gz MUEFVNXABYMDBS-NHCUHLMSSA-N 1 2 489.535 1.188 50 0 JDAALO CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N4CC[NH+](CC)CC4)c(Cl)cc32)no1 ZINC000065022517 569649239 /nfs/dbraw/zinc/64/92/39/569649239.db2.gz FKPOBAKUNMIWEL-UHFFFAOYSA-N 1 2 469.951 1.537 50 0 JDAALO C[C@@H](C(=O)NCC[NH+]1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062258 569655766 /nfs/dbraw/zinc/65/57/66/569655766.db2.gz YCUJFAXLDAAGJF-CQSZACIVSA-N 1 2 450.026 1.887 50 0 JDAALO O=C(c1cn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000065131390 569667655 /nfs/dbraw/zinc/66/76/55/569667655.db2.gz PLVZIGCPCLCVIF-UHFFFAOYSA-N 1 2 482.566 1.251 50 0 JDAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)N1CCN(S(C)(=O)=O)CC1)CC2 ZINC000035335110 569681095 /nfs/dbraw/zinc/68/10/95/569681095.db2.gz UVGAIGVVGNNTNF-DEOSSOPVSA-N 1 2 473.595 1.755 50 0 JDAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)N1CCN(S(C)(=O)=O)CC1)CC2 ZINC000035335110 569681096 /nfs/dbraw/zinc/68/10/96/569681096.db2.gz UVGAIGVVGNNTNF-DEOSSOPVSA-N 1 2 473.595 1.755 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)CC1 ZINC000035362444 569682438 /nfs/dbraw/zinc/68/24/38/569682438.db2.gz QPSWHHLTVLLSKL-SFHVURJKSA-N 1 2 462.597 1.928 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=NC(=O)N[C@@H](c3ccc(O)c(OCC)c3)C2C(=O)OC)C1 ZINC000067285635 569683239 /nfs/dbraw/zinc/68/32/39/569683239.db2.gz RQISWKNEJFQDEQ-YWZLYKJASA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=NC(=O)N[C@@H](c3ccc(O)c(OCC)c3)C2C(=O)OC)C1 ZINC000067285635 569683240 /nfs/dbraw/zinc/68/32/40/569683240.db2.gz RQISWKNEJFQDEQ-YWZLYKJASA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 ZINC000067285635 569683242 /nfs/dbraw/zinc/68/32/42/569683242.db2.gz RQISWKNEJFQDEQ-YWZLYKJASA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 ZINC000067285635 569683244 /nfs/dbraw/zinc/68/32/44/569683244.db2.gz RQISWKNEJFQDEQ-YWZLYKJASA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC ZINC000067287407 569684308 /nfs/dbraw/zinc/68/43/08/569684308.db2.gz RUDOHPQVPQEQQW-IBGZPJMESA-N 1 2 451.545 1.932 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=NC(=O)N[C@@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)C1 ZINC000067287729 569684784 /nfs/dbraw/zinc/68/47/84/569684784.db2.gz OMKWZJONINOCTO-QRWLVFNGSA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=NC(=O)N[C@@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)C1 ZINC000067287729 569684785 /nfs/dbraw/zinc/68/47/85/569684785.db2.gz OMKWZJONINOCTO-QRWLVFNGSA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)C1 ZINC000067287729 569684786 /nfs/dbraw/zinc/68/47/86/569684786.db2.gz OMKWZJONINOCTO-QRWLVFNGSA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)C1 ZINC000067287729 569684787 /nfs/dbraw/zinc/68/47/87/569684787.db2.gz OMKWZJONINOCTO-QRWLVFNGSA-N 1 2 461.515 1.760 50 0 JDAALO CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N2CC[NH+](C)CC2)CC1 ZINC000067336990 569687708 /nfs/dbraw/zinc/68/77/08/569687708.db2.gz RIBVTTIVPBPVAD-UHFFFAOYSA-N 1 2 490.630 1.200 50 0 JDAALO CCn1cc(C(=O)N2CC[NH+](C)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 ZINC000067338381 569688182 /nfs/dbraw/zinc/68/81/82/569688182.db2.gz LWKRNLSRTSROLE-UHFFFAOYSA-N 1 2 474.631 1.418 50 0 JDAALO Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)O[C@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000070019578 569694933 /nfs/dbraw/zinc/69/49/33/569694933.db2.gz YZKHTKBGXYJZEA-LJQANCHMSA-N 1 2 475.549 1.959 50 0 JDAALO Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCN(c3cccc[nH+]3)CC1)O[C@@H](C)C(=O)N2 ZINC000035452743 569697298 /nfs/dbraw/zinc/69/72/98/569697298.db2.gz OZYDTHKFOSMOLT-INIZCTEOSA-N 1 2 473.555 1.079 50 0 JDAALO Cc1ccc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035512742 569698563 /nfs/dbraw/zinc/69/85/63/569698563.db2.gz KYTOFBYKBRWONU-UHFFFAOYSA-N 1 2 498.565 1.423 50 0 JDAALO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000071892576 569699181 /nfs/dbraw/zinc/69/91/81/569699181.db2.gz YTCXOWIYOLXIET-ROUUACIJSA-N 1 2 489.685 1.233 50 0 JDAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C[C@H](C)O1 ZINC000035590523 569705176 /nfs/dbraw/zinc/70/51/76/569705176.db2.gz FXZPDKURIHOQCM-IYBDPMFKSA-N 1 2 487.586 1.120 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)cc1Cl ZINC000082230433 569708066 /nfs/dbraw/zinc/70/80/66/569708066.db2.gz YIUIHQKSSSDMHV-UHFFFAOYSA-N 1 2 453.952 1.486 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)cc1Cl ZINC000082230433 569708067 /nfs/dbraw/zinc/70/80/67/569708067.db2.gz YIUIHQKSSSDMHV-UHFFFAOYSA-N 1 2 453.952 1.486 50 0 JDAALO COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000085652128 569714023 /nfs/dbraw/zinc/71/40/23/569714023.db2.gz VEBMHSGDFRYZBS-UHFFFAOYSA-N 1 2 459.528 1.449 50 0 JDAALO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 ZINC000095115757 569721933 /nfs/dbraw/zinc/72/19/33/569721933.db2.gz FWEUDIBXLLHASB-SRCYTUNASA-N 1 2 475.501 1.483 50 0 JDAALO COC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 ZINC000095115757 569721935 /nfs/dbraw/zinc/72/19/35/569721935.db2.gz FWEUDIBXLLHASB-SRCYTUNASA-N 1 2 475.501 1.483 50 0 JDAALO O=C1C(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)C(=O)N1Cc1ccccc1 ZINC000095351449 569722616 /nfs/dbraw/zinc/72/26/16/569722616.db2.gz OKYSROGJYKGVOB-UHFFFAOYSA-N 1 2 450.495 1.524 50 0 JDAALO Cc1[nH+]c2cc(C)ccn2c1CN1CCN(C(=O)c2ccc(S(=O)(=O)NC3CC3)o2)CC1 ZINC000095350054 569722626 /nfs/dbraw/zinc/72/26/26/569722626.db2.gz WFWRPRPSJZWYLN-UHFFFAOYSA-N 1 2 457.556 1.943 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)Cc4cccs4)CC3)c2)CC1 ZINC000095924698 569729741 /nfs/dbraw/zinc/72/97/41/569729741.db2.gz JYVSBQFPFYRUPP-UHFFFAOYSA-N 1 2 492.667 1.974 50 0 JDAALO CCOc1ccc([C@@]2(C)NC(=O)N(CN3CC[NH+](CC(=O)N4CCCCCC4)CC3)C2=O)cc1 ZINC000095963367 569731717 /nfs/dbraw/zinc/73/17/17/569731717.db2.gz BAPCVEVIJFEFTR-RUZDIDTESA-N 1 2 471.602 1.830 50 0 JDAALO COc1ccc2oc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)cc2c1 ZINC000035982059 569742841 /nfs/dbraw/zinc/74/28/41/569742841.db2.gz CHRGLBQBIPPXNM-UHFFFAOYSA-N 1 2 457.508 1.990 50 0 JDAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(CC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)CC1 ZINC000097527164 569745400 /nfs/dbraw/zinc/74/54/00/569745400.db2.gz OOBXPEUKNQJCLC-LJQANCHMSA-N 1 2 470.614 1.671 50 0 JDAALO CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[NH+]1CCN(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000036359363 569772391 /nfs/dbraw/zinc/77/23/91/569772391.db2.gz KRRDAVFDTWAJSE-HSZRJFAPSA-N 1 2 484.601 1.280 50 0 JDAALO NC(=[NH2+])NCCC[C@H](CO)NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000036369595 569773273 /nfs/dbraw/zinc/77/32/73/569773273.db2.gz QSRCYMWNKZHBAT-CQSZACIVSA-N 1 2 482.493 1.291 50 0 biogenic JDAALO CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NCCC[NH+]3CCN(C(=O)OC(C)(C)C)CC3)cnc21 ZINC000036392245 569774499 /nfs/dbraw/zinc/77/44/99/569774499.db2.gz WWLRUTPEGYVHGY-UHFFFAOYSA-N 1 2 474.562 1.167 50 0 JDAALO O=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(F)c(F)c3)cc21)NCC[NH+]1CCOCC1 ZINC000037511860 569791790 /nfs/dbraw/zinc/79/17/90/569791790.db2.gz FGXZBVWRRVBKMQ-UHFFFAOYSA-N 1 2 489.475 1.400 50 0 JDAALO O=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3)cc21)NCC[NH+]1CCOCC1 ZINC000037519474 569792766 /nfs/dbraw/zinc/79/27/66/569792766.db2.gz YTKUPBMSQPLJHN-UHFFFAOYSA-N 1 2 487.940 1.776 50 0 JDAALO O=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3F)cc21)NCC[NH+]1CCOCC1 ZINC000037519494 569792781 /nfs/dbraw/zinc/79/27/81/569792781.db2.gz CIYRUCGNLDZELL-UHFFFAOYSA-N 1 2 489.475 1.400 50 0 JDAALO O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c([O-])c1C[NH+]1CCN(c2ncccn2)CC1 ZINC000101374700 569795111 /nfs/dbraw/zinc/79/51/11/569795111.db2.gz NEWKERBLHVVHTA-UHFFFAOYSA-N 1 2 480.544 1.919 50 0 JDAALO COc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccc(-n4cnnn4)cc3)CC2)c(OC)c1 ZINC000038488576 569802223 /nfs/dbraw/zinc/80/22/23/569802223.db2.gz QSBLHPHTDRUMRJ-UHFFFAOYSA-N 1 2 465.514 1.969 50 0 JDAALO Cc1ccccc1[C@@]1(CC(=O)N2CC[NH+](CC(=O)N(C)C)CC2)CC(=O)N(Cc2cccnc2)C1=O ZINC000039500071 569810163 /nfs/dbraw/zinc/81/01/63/569810163.db2.gz XDXXMVFKHMYKEP-HHHXNRCGSA-N 1 2 491.592 1.209 50 0 JDAALO CC(C)N1C(=O)C(=O)N(C[N@@H+]2CCC[C@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O ZINC000040149234 569818893 /nfs/dbraw/zinc/81/88/93/569818893.db2.gz ZCZISKGPKJSHSC-SJORKVTESA-N 1 2 479.578 1.371 50 0 JDAALO CC(C)N1C(=O)C(=O)N(C[N@H+]2CCC[C@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O ZINC000040149234 569818895 /nfs/dbraw/zinc/81/88/95/569818895.db2.gz ZCZISKGPKJSHSC-SJORKVTESA-N 1 2 479.578 1.371 50 0 JDAALO CCc1cc(N2CC[NH+](Cc3ccc(OC)c(OC)c3OC)CC2)n2nc(C(=O)OC)nc2n1 ZINC000040149449 569819020 /nfs/dbraw/zinc/81/90/20/569819020.db2.gz LFHZFSZENDECJI-UHFFFAOYSA-N 1 2 470.530 1.821 50 0 JDAALO COc1c2c(c(S(=O)(=O)N3CC[NH+](CCc4ccncc4)CC3)c3c1CN(C)CC3)OCO2 ZINC000040312572 569823829 /nfs/dbraw/zinc/82/38/29/569823829.db2.gz ZXOWDLBXORRJLL-UHFFFAOYSA-N 1 2 474.583 1.356 50 0 biogenic JDAALO CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCCC[NH+]3CCOCC3)cc21 ZINC000040450298 569828318 /nfs/dbraw/zinc/82/83/18/569828318.db2.gz CZLDIXLZOBKKFX-UHFFFAOYSA-N 1 2 460.394 1.749 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@H+](C[C@@H](O)COC(C)(C)C)CCO2)cc1 ZINC000169679715 569869941 /nfs/dbraw/zinc/86/99/41/569869941.db2.gz YQHIXFZSPOSTOT-DNQXCXABSA-N 1 2 477.646 1.646 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO2)cc1 ZINC000169679715 569869942 /nfs/dbraw/zinc/86/99/42/569869942.db2.gz YQHIXFZSPOSTOT-DNQXCXABSA-N 1 2 477.646 1.646 50 0 JDAALO COc1ccc(OC[C@@H](O)C[N@@H+]2CCO[C@@H](CN3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000169679884 569869979 /nfs/dbraw/zinc/86/99/79/569869979.db2.gz SCYGXUVOIMXZMC-NVQXNPDNSA-N 1 2 499.608 1.602 50 0 JDAALO COc1ccc(OC[C@@H](O)C[N@H+]2CCO[C@@H](CN3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000169679884 569869980 /nfs/dbraw/zinc/86/99/80/569869980.db2.gz SCYGXUVOIMXZMC-NVQXNPDNSA-N 1 2 499.608 1.602 50 0 JDAALO COc1ccc(OC[C@@H](O)CN2CCO[C@@H](C[NH+]3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000169679884 569869981 /nfs/dbraw/zinc/86/99/81/569869981.db2.gz SCYGXUVOIMXZMC-NVQXNPDNSA-N 1 2 499.608 1.602 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COCc2ccccc2)CCO1)C(=O)Cc1ccccc1 ZINC000169680468 569870497 /nfs/dbraw/zinc/87/04/97/569870497.db2.gz GVRJSGUWJQTSTH-RPBOFIJWSA-N 1 2 456.583 1.983 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COCc2ccccc2)CCO1)C(=O)Cc1ccccc1 ZINC000169680468 569870498 /nfs/dbraw/zinc/87/04/98/569870498.db2.gz GVRJSGUWJQTSTH-RPBOFIJWSA-N 1 2 456.583 1.983 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COc2ccc(OC)cc2)CCO1)C(=O)c1ccccc1 ZINC000169680462 569870547 /nfs/dbraw/zinc/87/05/47/569870547.db2.gz PWJMBXGUINLTLI-QPPBQGQZSA-N 1 2 458.555 1.925 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccc(OC)cc2)CCO1)C(=O)c1ccccc1 ZINC000169680462 569870548 /nfs/dbraw/zinc/87/05/48/569870548.db2.gz PWJMBXGUINLTLI-QPPBQGQZSA-N 1 2 458.555 1.925 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccccc1 ZINC000169680681 569870607 /nfs/dbraw/zinc/87/06/07/569870607.db2.gz XPABNFIPNMNBTP-MSOLQXFVSA-N 1 2 466.472 1.754 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccccc1 ZINC000169680681 569870608 /nfs/dbraw/zinc/87/06/08/569870608.db2.gz XPABNFIPNMNBTP-MSOLQXFVSA-N 1 2 466.472 1.754 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680668 569870669 /nfs/dbraw/zinc/87/06/69/569870669.db2.gz HJFSZPKKNPVJOQ-QZTJIDSGSA-N 1 2 484.462 1.893 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680668 569870670 /nfs/dbraw/zinc/87/06/70/569870670.db2.gz HJFSZPKKNPVJOQ-QZTJIDSGSA-N 1 2 484.462 1.893 50 0 JDAALO COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2=O)cc1 ZINC000206248749 569874670 /nfs/dbraw/zinc/87/46/70/569874670.db2.gz ZMSNJBOJTSQEDE-HXUWFJFHSA-N 1 2 451.527 1.682 50 0 JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@H]4CCCO4)cc1)[N@H+](C)CC3)OCO2 ZINC000226314121 570037510 /nfs/dbraw/zinc/03/75/10/570037510.db2.gz BJSVWNJSFKEJMP-WIYYLYMNSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@H]4CCCO4)cc1)[N@@H+](C)CC3)OCO2 ZINC000226314121 570037512 /nfs/dbraw/zinc/03/75/12/570037512.db2.gz BJSVWNJSFKEJMP-WIYYLYMNSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@H+](C)C[C@H]1COc2ccccc2O1 ZINC000248104119 570074201 /nfs/dbraw/zinc/07/42/01/570074201.db2.gz IHRBPIWOZCOWQD-HKUYNNGSSA-N 1 2 475.567 1.806 50 0 JDAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000248104119 570074202 /nfs/dbraw/zinc/07/42/02/570074202.db2.gz IHRBPIWOZCOWQD-HKUYNNGSSA-N 1 2 475.567 1.806 50 0 JDAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NC[C@H]1CCCO1 ZINC000252498328 570082291 /nfs/dbraw/zinc/08/22/91/570082291.db2.gz QYQFZTSKKFTXOE-LJQANCHMSA-N 1 2 450.539 1.349 50 0 JDAALO COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CC[NH+](CCOc4ccccc4)CC3)C2=O)cc1 ZINC000253412418 570097935 /nfs/dbraw/zinc/09/79/35/570097935.db2.gz QYNQKPRHVXCPCX-NRFANRHFSA-N 1 2 452.511 1.733 50 0 JDAALO COc1ccccc1OCC[NH+]1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC1 ZINC000253413848 570098417 /nfs/dbraw/zinc/09/84/17/570098417.db2.gz VVKTVDMCUFOPGR-IBGZPJMESA-N 1 2 452.511 1.359 50 0 biogenic JDAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000253487816 570099992 /nfs/dbraw/zinc/09/99/92/570099992.db2.gz QXYVMUHKWBRZGT-MQICVETMSA-N 1 2 460.328 1.855 50 0 JDAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000253487816 570099993 /nfs/dbraw/zinc/09/99/93/570099993.db2.gz QXYVMUHKWBRZGT-MQICVETMSA-N 1 2 460.328 1.855 50 0 JDAALO COc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2nonc2C)CC3)CC1 ZINC000299767045 570175358 /nfs/dbraw/zinc/17/53/58/570175358.db2.gz BGHVUUWSXYOGJE-LJQANCHMSA-N 1 2 453.543 1.973 50 0 JDAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000003435126 194323678 /nfs/dbraw/zinc/32/36/78/194323678.db2.gz JONZZUZQNDMMKD-UHFFFAOYSA-N 1 2 470.389 1.896 50 0 JDAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000003435126 194323680 /nfs/dbraw/zinc/32/36/80/194323680.db2.gz JONZZUZQNDMMKD-UHFFFAOYSA-N 1 2 470.389 1.896 50 0 JDAALO CC[N@H+](CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1cccc(C)c1 ZINC000004035560 194371574 /nfs/dbraw/zinc/37/15/74/194371574.db2.gz BVHXWPADPPSRTE-UHFFFAOYSA-N 1 2 452.621 1.617 50 0 JDAALO CC[N@@H+](CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1cccc(C)c1 ZINC000004035560 194371576 /nfs/dbraw/zinc/37/15/76/194371576.db2.gz BVHXWPADPPSRTE-UHFFFAOYSA-N 1 2 452.621 1.617 50 0 JDAALO CCn1cc(C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c2cc3c(cc21)OCO3 ZINC000009306225 194677656 /nfs/dbraw/zinc/67/76/56/194677656.db2.gz GPSQJUKHBNWVCE-UHFFFAOYSA-N 1 2 477.521 1.614 50 0 JDAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2 ZINC000009882441 195010520 /nfs/dbraw/zinc/01/05/20/195010520.db2.gz UHJQQWLBRHQXJZ-UHFFFAOYSA-N 1 2 475.567 1.722 50 0 JDAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2 ZINC000009882441 195010523 /nfs/dbraw/zinc/01/05/23/195010523.db2.gz UHJQQWLBRHQXJZ-UHFFFAOYSA-N 1 2 475.567 1.722 50 0 JDAALO Cc1ccc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)o1 ZINC000009945352 195030594 /nfs/dbraw/zinc/03/05/94/195030594.db2.gz UEZFRZWYFSENKZ-UHFFFAOYSA-N 1 2 492.598 1.516 50 0 JDAALO Cc1ccc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)o1 ZINC000009945352 195030596 /nfs/dbraw/zinc/03/05/96/195030596.db2.gz UEZFRZWYFSENKZ-UHFFFAOYSA-N 1 2 492.598 1.516 50 0 JDAALO CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000012606149 195051730 /nfs/dbraw/zinc/05/17/30/195051730.db2.gz VQANGMGFDFKACC-QHCPKHFHSA-N 1 2 488.610 1.890 50 0 JDAALO O=C(C[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1)Nc1ccccc1 ZINC000012614715 195054623 /nfs/dbraw/zinc/05/46/23/195054623.db2.gz XGYLIJGSZBKHFJ-UHFFFAOYSA-N 1 2 486.594 1.540 50 0 JDAALO CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)cc1OCC ZINC000012633276 195065359 /nfs/dbraw/zinc/06/53/59/195065359.db2.gz MNHDZIBKJLJJSV-UHFFFAOYSA-N 1 2 491.614 1.890 50 0 JDAALO Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3cn4ccccc4[nH+]3)CC2)c1 ZINC000012669252 195081891 /nfs/dbraw/zinc/08/18/91/195081891.db2.gz CSDHQEOYZPZVPR-UHFFFAOYSA-N 1 2 497.621 1.923 50 0 JDAALO CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000012678164 195083153 /nfs/dbraw/zinc/08/31/53/195083153.db2.gz HALJHNPFJVIVOZ-UHFFFAOYSA-N 1 2 474.583 1.537 50 0 JDAALO COc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000012746285 195102738 /nfs/dbraw/zinc/10/27/38/195102738.db2.gz QBOOTGAXXJIUHD-UHFFFAOYSA-N 1 2 489.554 1.118 50 0 JDAALO CNC(=O)[C@H]1Cc2ccccc2C[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012765054 195113152 /nfs/dbraw/zinc/11/31/52/195113152.db2.gz CTPFGJHQBJGLEP-XMMPIXPASA-N 1 2 496.633 1.181 50 0 JDAALO CNC(=O)[C@H]1Cc2ccccc2C[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012765054 195113155 /nfs/dbraw/zinc/11/31/55/195113155.db2.gz CTPFGJHQBJGLEP-XMMPIXPASA-N 1 2 496.633 1.181 50 0 JDAALO CC[N@H+](CC(=O)NC(C)(C)C)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000012765759 195113303 /nfs/dbraw/zinc/11/33/03/195113303.db2.gz LNIPWLCBXWQPCZ-UHFFFAOYSA-N 1 2 477.002 1.549 50 0 JDAALO CC[N@@H+](CC(=O)NC(C)(C)C)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000012765759 195113306 /nfs/dbraw/zinc/11/33/06/195113306.db2.gz LNIPWLCBXWQPCZ-UHFFFAOYSA-N 1 2 477.002 1.549 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N(CCC(N)=O)Cc3ccccc3)CC2)cc1 ZINC000012767248 195114479 /nfs/dbraw/zinc/11/44/79/195114479.db2.gz JZMKXGRHFUWSAI-UHFFFAOYSA-N 1 2 472.611 1.596 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N(CCC(N)=O)Cc3ccccc3)CC2)cc1 ZINC000012767248 195114481 /nfs/dbraw/zinc/11/44/81/195114481.db2.gz JZMKXGRHFUWSAI-UHFFFAOYSA-N 1 2 472.611 1.596 50 0 JDAALO CC(C)c1ccccc1OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 ZINC000012867106 195161871 /nfs/dbraw/zinc/16/18/71/195161871.db2.gz NFXNXQYSBVHLNL-LJQANCHMSA-N 1 2 461.584 1.655 50 0 JDAALO O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000012904854 195178964 /nfs/dbraw/zinc/17/89/64/195178964.db2.gz GMWNLVVIPFTNGK-UHFFFAOYSA-N 1 2 462.597 1.498 50 0 JDAALO COc1ccc2sc(N3C[C@@]45C=C[C@@H](O4)[C@H](C(=O)NCC[NH+]4CCOCC4)[C@@H]5C3=O)nc2c1 ZINC000020621991 195190280 /nfs/dbraw/zinc/19/02/80/195190280.db2.gz ZHGXIFFJNWUJCY-YCMMZOLNSA-N 1 2 470.551 1.040 50 0 JDAALO O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000020729326 195209277 /nfs/dbraw/zinc/20/92/77/195209277.db2.gz XOLAGFCKVUUDMG-KRWDZBQOSA-N 1 2 451.483 1.360 50 0 JDAALO O=C(CCCCCNS(=O)(=O)c1ccc(Br)cc1)NCC[NH+]1CCOCC1 ZINC000020664384 195197322 /nfs/dbraw/zinc/19/73/22/195197322.db2.gz LUUPWBNTXGSGFP-UHFFFAOYSA-N 1 2 462.410 1.736 50 0 JDAALO Cn1c2nc3n(c2c(=O)n(CC[NH+]2CCOCC2)c1=O)CCCN3c1ccc(Br)cc1 ZINC000020815379 195229258 /nfs/dbraw/zinc/22/92/58/195229258.db2.gz BPSUQIFCLUBEMW-UHFFFAOYSA-N 1 2 489.374 1.533 50 0 JDAALO COc1nc(NCC[NH+]2CCOCC2)nc(Nc2ccc(I)cc2)n1 ZINC000020757246 195216297 /nfs/dbraw/zinc/21/62/97/195216297.db2.gz AJFANYLCUHILPU-UHFFFAOYSA-N 1 2 456.288 1.973 50 0 JDAALO COc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000020766119 195221321 /nfs/dbraw/zinc/22/13/21/195221321.db2.gz GFQKCQWZHLSYMA-JOCHJYFZSA-N 1 2 461.584 1.862 50 0 JDAALO O=C(CN1C(=O)CN(C(=O)NCc2ccccc2)c2ccccc21)NCC[NH+]1CCOCC1 ZINC000021097537 195275679 /nfs/dbraw/zinc/27/56/79/195275679.db2.gz WPJJXJKFNNUHPT-UHFFFAOYSA-N 1 2 451.527 1.198 50 0 JDAALO C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000021324745 195294421 /nfs/dbraw/zinc/29/44/21/195294421.db2.gz NFCUYTKDZCRANI-ZDUSSCGKSA-N 1 2 457.478 1.897 50 0 JDAALO O=C([C@@H]1CCCN1c1nnc(N2CCCC2=O)s1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021927072 195334660 /nfs/dbraw/zinc/33/46/60/195334660.db2.gz KPUZPGUDRIQLKM-KRWDZBQOSA-N 1 2 484.582 1.707 50 0 JDAALO CCN(C(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000058159697 195368478 /nfs/dbraw/zinc/36/84/78/195368478.db2.gz POLMOUAHIGTEEN-UHFFFAOYSA-N 1 2 478.553 1.048 50 0 JDAALO CCCCn1c(N)c(N(C(=O)C[NH+]2CCN(c3ccccc3O)CC2)C2CCCC2)c(=O)[nH]c1=O ZINC000058173589 195371177 /nfs/dbraw/zinc/37/11/77/195371177.db2.gz CLNVBHDFIONTCX-UHFFFAOYSA-N 1 2 484.601 1.722 50 0 JDAALO Cc1cccc(N2CC[NH+](CCNS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1 ZINC000062406187 195421006 /nfs/dbraw/zinc/42/10/06/195421006.db2.gz CEGQDINCPDEAEK-UHFFFAOYSA-N 1 2 492.667 1.880 50 0 JDAALO COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2=O)cc1 ZINC000096232390 130001078 /nfs/dbraw/zinc/00/10/78/130001078.db2.gz ZMSNJBOJTSQEDE-FQEVSTJZSA-N 1 2 451.527 1.682 50 0 JDAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1 ZINC000036073116 519463930 /nfs/dbraw/zinc/46/39/30/519463930.db2.gz NAHMOBZNGQOTDX-UHFFFAOYSA-N 1 2 466.586 1.363 50 0 JDAALO CC(=O)N1CCC(N(C(=O)COc2ccccc2C(=O)NCC[NH+]2CCOCC2)C2CC2)CC1 ZINC000016080192 519510377 /nfs/dbraw/zinc/51/03/77/519510377.db2.gz MYOVCFWPFDRKFZ-UHFFFAOYSA-N 1 2 472.586 1.129 50 0 JDAALO CCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)ccc21 ZINC000033262701 519897102 /nfs/dbraw/zinc/89/71/02/519897102.db2.gz CCNBJBZTEPTEOX-IBGZPJMESA-N 1 2 497.625 1.986 50 0 JDAALO CCCn1nnc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc21 ZINC000033262919 519897166 /nfs/dbraw/zinc/89/71/66/519897166.db2.gz ASVWQZGAXSKUFS-NRFANRHFSA-N 1 2 483.598 1.738 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000067286463 520510743 /nfs/dbraw/zinc/51/07/43/520510743.db2.gz WVPAOSYWHLITRK-LJQANCHMSA-N 1 2 491.541 1.722 50 0 JDAALO CCOC(=O)C[C@@H]1[NH2+]CCN(CC(=O)Nc2c3cc(Cl)ccc3[nH]c2C(=O)OC)C1=O ZINC000012436726 520859323 /nfs/dbraw/zinc/85/93/23/520859323.db2.gz OCFOHZUFMPCGLJ-AWEZNQCLSA-N 1 2 450.879 1.300 50 0 JDAALO CCOC(=O)[C@@H]1CCCCN1C(=O)COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1 ZINC000014988243 521096834 /nfs/dbraw/zinc/09/68/34/521096834.db2.gz DGKTYVUKUYIUOY-SFHVURJKSA-N 1 2 454.531 1.521 50 0 JDAALO COC(=O)c1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000022784841 522077584 /nfs/dbraw/zinc/07/75/84/522077584.db2.gz LODABDKGICFFOU-LJQANCHMSA-N 1 2 451.479 1.652 50 0 JDAALO COc1cc(C[N@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)cc2c1OCO2 ZINC000014746799 522364355 /nfs/dbraw/zinc/36/43/55/522364355.db2.gz RIBUJKVVBHBTDB-HXUWFJFHSA-N 1 2 473.570 1.876 50 0 JDAALO COc1cc(C[N@@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)cc2c1OCO2 ZINC000014746799 522364369 /nfs/dbraw/zinc/36/43/69/522364369.db2.gz RIBUJKVVBHBTDB-HXUWFJFHSA-N 1 2 473.570 1.876 50 0 JDAALO CN(CC(=O)N1CCCC1)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000033033310 522432486 /nfs/dbraw/zinc/43/24/86/522432486.db2.gz FMTQSEXHFBEPDX-UHFFFAOYSA-N 1 2 491.639 1.653 50 0 JDAALO CN(CC(=O)N1CCN(c2cccc[nH+]2)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2 ZINC000020509153 522442517 /nfs/dbraw/zinc/44/25/17/522442517.db2.gz DUJWVDQGXWCCBT-UHFFFAOYSA-N 1 2 461.569 1.095 50 0 JDAALO CCc1[nH+]c2ccccc2n1CC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000022558350 522497996 /nfs/dbraw/zinc/49/79/96/522497996.db2.gz ZUWMDYKZGRXZKD-UHFFFAOYSA-N 1 2 476.537 1.759 50 0 JDAALO Cn1c(=O)c(C(=O)C[N@H+](C)C[C@H]2COc3ccccc3O2)c(N)n(Cc2ccccc2)c1=O ZINC000016629239 522535483 /nfs/dbraw/zinc/53/54/83/522535483.db2.gz CYJMXYJAJBXOFV-KRWDZBQOSA-N 1 2 450.495 1.132 50 0 JDAALO Cn1c(=O)c(C(=O)C[N@@H+](C)C[C@H]2COc3ccccc3O2)c(N)n(Cc2ccccc2)c1=O ZINC000016629239 522535497 /nfs/dbraw/zinc/53/54/97/522535497.db2.gz CYJMXYJAJBXOFV-KRWDZBQOSA-N 1 2 450.495 1.132 50 0 JDAALO COCc1cc(N2CCOCC2)nc(SCc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)n1 ZINC000036061588 522929869 /nfs/dbraw/zinc/92/98/69/522929869.db2.gz PNJLHDFQBOOEMA-UHFFFAOYSA-N 1 2 487.626 1.814 50 0 JDAALO COc1ccc(-c2ccc(C(=O)N3CCc4c(c(C(=O)NCC[NH+]5CCOCC5)nn4C)C3)o2)cc1 ZINC000014743290 523128447 /nfs/dbraw/zinc/12/84/47/523128447.db2.gz PNMQOECYJXFXLH-UHFFFAOYSA-N 1 2 493.564 1.949 50 0 JDAALO CCn1c2ccccc2n(CC(=O)N2CC[NH+](Cc3ccc(OC)c(OC)c3OC)CC2)c(=O)c1=O ZINC000033068484 523279751 /nfs/dbraw/zinc/27/97/51/523279751.db2.gz QUSNEAGAHLEJNL-UHFFFAOYSA-N 1 2 496.564 1.553 50 0 JDAALO CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)c1 ZINC000064957980 523564532 /nfs/dbraw/zinc/56/45/32/523564532.db2.gz NDNKZEWWUOCOCY-IBGZPJMESA-N 1 2 489.598 1.377 50 0 JDAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022779697 523629824 /nfs/dbraw/zinc/62/98/24/523629824.db2.gz AVBVPMPFNOJENT-RUZDIDTESA-N 1 2 479.537 1.421 50 0 JDAALO COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cccc(F)c1F)CC2 ZINC000014879410 523693838 /nfs/dbraw/zinc/69/38/38/523693838.db2.gz UEQIZARCTCILKG-SFHVURJKSA-N 1 2 475.492 1.971 50 0 JDAALO COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cccc(F)c1F)CC2 ZINC000014879410 523693842 /nfs/dbraw/zinc/69/38/42/523693842.db2.gz UEQIZARCTCILKG-SFHVURJKSA-N 1 2 475.492 1.971 50 0 JDAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022797581 524272249 /nfs/dbraw/zinc/27/22/49/524272249.db2.gz JKWKMMWCBAQSDK-SFHVURJKSA-N 1 2 478.640 1.914 50 0 JDAALO Cc1cc(CN2CC[NH+](CC(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)CC2)no1 ZINC000022931891 524694312 /nfs/dbraw/zinc/69/43/12/524694312.db2.gz PYKAWFNPJBORFY-UHFFFAOYSA-N 1 2 499.996 1.426 50 0 JDAALO Cc1ccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3ccc(C)c(F)c3)c2=O)cc1 ZINC000036088758 524762311 /nfs/dbraw/zinc/76/23/11/524762311.db2.gz NEJYUCXVFOSMPP-UHFFFAOYSA-N 1 2 481.528 1.260 50 0 JDAALO Cc1ccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3ccc(C(C)C)cc3)c2=O)cc1 ZINC000036087854 524762633 /nfs/dbraw/zinc/76/26/33/524762633.db2.gz YUTMVHBRBXOXTB-UHFFFAOYSA-N 1 2 491.592 1.936 50 0 JDAALO COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NCC[NH+]4CCOCC4)c3C)n2)c1 ZINC000014961340 524794413 /nfs/dbraw/zinc/79/44/13/524794413.db2.gz GUDUYGMXOKJIGD-UHFFFAOYSA-N 1 2 452.515 1.717 50 0 JDAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022800232 525241865 /nfs/dbraw/zinc/24/18/65/525241865.db2.gz LDLBJRQBDSATPY-AREMUKBSSA-N 1 2 493.564 1.507 50 0 JDAALO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@@H](C(=O)NCC[NH+]4CCOCC4)C3)s2)cc1 ZINC000033263278 525259299 /nfs/dbraw/zinc/25/92/99/525259299.db2.gz MVIOTFJNSDOXNL-QGZVFWFLSA-N 1 2 486.598 1.399 50 0 JDAALO COc1cccc(-n2c(=O)[nH]c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c2O)c1 ZINC000020410441 525742672 /nfs/dbraw/zinc/74/26/72/525742672.db2.gz ACASYHWEXCXODG-GOSISDBHSA-N 1 2 453.451 1.555 50 0 biogenic JDAALO COc1cccc(-n2c(=O)[nH]c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c2O)c1 ZINC000020410441 525742683 /nfs/dbraw/zinc/74/26/83/525742683.db2.gz ACASYHWEXCXODG-GOSISDBHSA-N 1 2 453.451 1.555 50 0 biogenic JDAALO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=[NH+]CCS4)C3)[C@H](C)[C@H]12 ZINC000004217736 525857815 /nfs/dbraw/zinc/85/78/15/525857815.db2.gz SNUDIPVBUUXCDG-QHSBEEBCSA-N 1 2 497.639 1.666 50 0 in-man JDAALO Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4cccs4)CC3)C2)cnn1C ZINC000022532618 525883318 /nfs/dbraw/zinc/88/33/18/525883318.db2.gz OLNGSPZBYIZEDY-QGZVFWFLSA-N 1 2 451.618 1.535 50 0 JDAALO Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4cccs4)CC3)C2)cnn1C ZINC000022532623 525883865 /nfs/dbraw/zinc/88/38/65/525883865.db2.gz OLNGSPZBYIZEDY-KRWDZBQOSA-N 1 2 451.618 1.535 50 0 JDAALO Cc1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccccc3)c2=O)cc1C ZINC000036086240 525925993 /nfs/dbraw/zinc/92/59/93/525925993.db2.gz GVXNDBNTPMLBBR-UHFFFAOYSA-N 1 2 463.538 1.121 50 0 JDAALO Cc1c2cnn(CC(=O)NCC[NH+]3CCOCC3)c(=O)c2c(C)n1Cc1ccccc1Cl ZINC000020417769 525994077 /nfs/dbraw/zinc/99/40/77/525994077.db2.gz ARSTXXBPIBQXNV-UHFFFAOYSA-N 1 2 457.962 1.965 50 0 JDAALO Cc1csc(-c2cc(S(=O)(=O)NCCC[NH+]3CCOCC3)cn2CC(=O)N2CCCCC2)n1 ZINC000033307686 526299241 /nfs/dbraw/zinc/29/92/41/526299241.db2.gz QXROBWIGQCOFLB-UHFFFAOYSA-N 1 2 495.671 1.933 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1 ZINC000033260370 526316497 /nfs/dbraw/zinc/31/64/97/526316497.db2.gz DKNXWUPWDSQNOE-UHFFFAOYSA-N 1 2 453.522 1.595 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1 ZINC000035457957 526320106 /nfs/dbraw/zinc/32/01/06/526320106.db2.gz AZLYNXMUKUVZRH-QHCPKHFHSA-N 1 2 462.550 1.900 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1cccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)c1 ZINC000035458474 526321022 /nfs/dbraw/zinc/32/10/22/526321022.db2.gz RFRAQFRXAOTGKH-HSZRJFAPSA-N 1 2 462.550 1.900 50 0 JDAALO O=C(CN1C(=O)CN(C(=O)Nc2ccc(F)cc2)c2ccccc21)NCC[NH+]1CCOCC1 ZINC000064971570 526708643 /nfs/dbraw/zinc/70/86/43/526708643.db2.gz XQJCVOXWKVRQJH-UHFFFAOYSA-N 1 2 455.490 1.659 50 0 JDAALO O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1ccc2c(c1)OCO2 ZINC000020494109 527027617 /nfs/dbraw/zinc/02/76/17/527027617.db2.gz ZWDJSECQYZMMPC-SFHVURJKSA-N 1 2 451.479 1.589 50 0 JDAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015972450 527089348 /nfs/dbraw/zinc/08/93/48/527089348.db2.gz QXYVMUHKWBRZGT-DFVSYVKXSA-N 1 2 460.328 1.855 50 0 JDAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015972450 527089354 /nfs/dbraw/zinc/08/93/54/527089354.db2.gz QXYVMUHKWBRZGT-DFVSYVKXSA-N 1 2 460.328 1.855 50 0 JDAALO O=S(=O)(N1CCOCC1)N1CC[NH+](C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000016475234 527204655 /nfs/dbraw/zinc/20/46/55/527204655.db2.gz QXVKAZHRJOPMKP-JOCHJYFZSA-N 1 2 461.584 1.288 50 0 JDAALO O=S(=O)(N1CCOCC1)N1CC[NH+](C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000016475237 527205122 /nfs/dbraw/zinc/20/51/22/527205122.db2.gz QXVKAZHRJOPMKP-QFIPXVFZSA-N 1 2 461.584 1.288 50 0 JDAALO Cn1cc(CNC(=O)c2cc(-c3ccccc3)cc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cn1 ZINC000014744077 527213468 /nfs/dbraw/zinc/21/34/68/527213468.db2.gz YTWBEAOOJGUBBV-UHFFFAOYSA-N 1 2 453.568 1.953 50 0 JDAALO O=S(=O)(c1cccc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1)N1CCOCC1 ZINC000022793972 527283766 /nfs/dbraw/zinc/28/37/66/527283766.db2.gz FSQODSIRJWRIRL-UHFFFAOYSA-N 1 2 459.568 1.754 50 0 JDAALO CC(C)Cn1c(N)c(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c(=O)n(C)c1=O ZINC000002659302 554273472 /nfs/dbraw/zinc/27/34/72/554273472.db2.gz VEZNQTDCFRPCJW-UHFFFAOYSA-N 1 2 465.539 1.889 50 0 JDAALO COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000004115430 554474100 /nfs/dbraw/zinc/47/41/00/554474100.db2.gz KSRGTZBJRJNTQE-LJQANCHMSA-N 1 2 474.583 1.991 50 0 JDAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1N1CCOCC1 ZINC000008898902 554789576 /nfs/dbraw/zinc/78/95/76/554789576.db2.gz DATUGZJUBUVBFN-UHFFFAOYSA-N 1 2 488.610 1.615 50 0 JDAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1N1CCOCC1 ZINC000008898902 554789578 /nfs/dbraw/zinc/78/95/78/554789578.db2.gz DATUGZJUBUVBFN-UHFFFAOYSA-N 1 2 488.610 1.615 50 0 JDAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)[NH+](C)C ZINC000009051496 554872446 /nfs/dbraw/zinc/87/24/46/554872446.db2.gz MLZQLBMAHFIECB-ZBFHGGJFSA-N 1 2 485.614 1.682 50 0 JDAALO O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000009051560 554872451 /nfs/dbraw/zinc/87/24/51/554872451.db2.gz ZHPURGDANPINFK-GOSISDBHSA-N 1 2 463.556 1.244 50 0 JDAALO O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000009051568 554872470 /nfs/dbraw/zinc/87/24/70/554872470.db2.gz ZHPURGDANPINFK-SFHVURJKSA-N 1 2 463.556 1.244 50 0 JDAALO CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)CC1 ZINC000009095663 554893747 /nfs/dbraw/zinc/89/37/47/554893747.db2.gz OTWKFNBVCVHEGH-LJQANCHMSA-N 1 2 473.599 1.863 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N3CCN(c4ccc(O)cc4)CC3)CC2)cc1 ZINC000009207385 554976360 /nfs/dbraw/zinc/97/63/60/554976360.db2.gz CVODZIXOLBCHGO-UHFFFAOYSA-N 1 2 472.611 1.746 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N3CCN(c4ccc(O)cc4)CC3)CC2)cc1 ZINC000009207385 554976364 /nfs/dbraw/zinc/97/63/64/554976364.db2.gz CVODZIXOLBCHGO-UHFFFAOYSA-N 1 2 472.611 1.746 50 0 JDAALO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Cc1ccco1 ZINC000009220974 554990138 /nfs/dbraw/zinc/99/01/38/554990138.db2.gz OWRLSWBDLXPWBE-UHFFFAOYSA-N 1 2 462.572 1.971 50 0 JDAALO C[N@@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Cc1ccco1 ZINC000009220974 554990142 /nfs/dbraw/zinc/99/01/42/554990142.db2.gz OWRLSWBDLXPWBE-UHFFFAOYSA-N 1 2 462.572 1.971 50 0 JDAALO O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009313915 555089372 /nfs/dbraw/zinc/08/93/72/555089372.db2.gz LFPCRFLVIPZQQD-UHFFFAOYSA-N 1 2 471.583 1.044 50 0 JDAALO Cn1c2nc(N3CCN(c4cccc[nH+]4)CC3)n(Cc3cccc(Cl)c3)c2c(=O)n(C)c1=O ZINC000009354919 555119427 /nfs/dbraw/zinc/11/94/27/555119427.db2.gz MWCNDKNPTRKZSN-UHFFFAOYSA-N 1 2 465.945 1.857 50 0 JDAALO CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C[C@H](C(=O)N1CCOCC1)n1cc[nH+]c1 ZINC000009467809 555245715 /nfs/dbraw/zinc/24/57/15/555245715.db2.gz GWCNHWBSJDKTON-QGZVFWFLSA-N 1 2 483.447 1.669 50 0 JDAALO C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009468550 555248473 /nfs/dbraw/zinc/24/84/73/555248473.db2.gz DKAKZGVWQHLJHV-QGZVFWFLSA-N 1 2 476.580 1.933 50 0 JDAALO COc1ccccc1-n1nnnc1SCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013164036 555363358 /nfs/dbraw/zinc/36/33/58/555363358.db2.gz WLJRSDOSEIUJCP-UHFFFAOYSA-N 1 2 468.539 1.836 50 0 JDAALO O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000013164090 555363802 /nfs/dbraw/zinc/36/38/02/555363802.db2.gz DFOOPJRIUSOQRX-UHFFFAOYSA-N 1 2 485.566 1.036 50 0 JDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000013164821 555366672 /nfs/dbraw/zinc/36/66/72/555366672.db2.gz DCUONBVEWQGKPF-UHFFFAOYSA-N 1 2 481.582 1.703 50 0 JDAALO C[N@H+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009608183 555435001 /nfs/dbraw/zinc/43/50/01/555435001.db2.gz JHLPZOMFNZDVBQ-UHFFFAOYSA-N 1 2 488.610 1.615 50 0 JDAALO C[N@@H+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009608183 555435003 /nfs/dbraw/zinc/43/50/03/555435003.db2.gz JHLPZOMFNZDVBQ-UHFFFAOYSA-N 1 2 488.610 1.615 50 0 JDAALO C[C@H](c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009713782 555441295 /nfs/dbraw/zinc/44/12/95/555441295.db2.gz UCPJLVUCLFLKAJ-LLVKDONJSA-N 1 2 473.534 1.771 50 0 JDAALO O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn21)N1CCN(c2cccc[nH+]2)CC1 ZINC000009745568 555477028 /nfs/dbraw/zinc/47/70/28/555477028.db2.gz QKRMNXYHYRAKFH-UHFFFAOYSA-N 1 2 478.557 1.144 50 0 JDAALO CC(C)[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O ZINC000013556838 555494083 /nfs/dbraw/zinc/49/40/83/555494083.db2.gz NLWWZKKUYOFSCJ-QFIPXVFZSA-N 1 2 464.522 1.960 50 0 JDAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)c(F)c1 ZINC000013568815 555507123 /nfs/dbraw/zinc/50/71/23/555507123.db2.gz FCXDYNLNKMKCRQ-UHFFFAOYSA-N 1 2 467.494 1.804 50 0 JDAALO COCCN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3ccncc3)CC2)(c2ccccc2C)C1=O ZINC000019853363 555512094 /nfs/dbraw/zinc/51/20/94/555512094.db2.gz KCFYJWJRQULWKR-SANMLTNESA-N 1 2 464.566 1.768 50 0 JDAALO COc1ccc(C[N@H+]2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)cc1OC ZINC000019853958 555512194 /nfs/dbraw/zinc/51/21/94/555512194.db2.gz NFLIPQKVQPNFTG-UHFFFAOYSA-N 1 2 495.580 1.949 50 0 JDAALO COc1ccc(C[N@@H+]2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)cc1OC ZINC000019853958 555512197 /nfs/dbraw/zinc/51/21/97/555512197.db2.gz NFLIPQKVQPNFTG-UHFFFAOYSA-N 1 2 495.580 1.949 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 ZINC000009828857 555526803 /nfs/dbraw/zinc/52/68/03/555526803.db2.gz ZLNCLTWQSNLMKN-NRFANRHFSA-N 1 2 450.543 1.662 50 0 JDAALO O[C@@H](COc1ccc(-c2ccc(OC[C@H](O)C[NH+]3CCOCC3)cc2)cc1)CN1CCOCC1 ZINC000019882321 555527347 /nfs/dbraw/zinc/52/73/47/555527347.db2.gz ZUKCWYCTTFAQNZ-DNQXCXABSA-N 1 2 472.582 1.497 50 0 JDAALO COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000013636445 555545383 /nfs/dbraw/zinc/54/53/83/555545383.db2.gz SIJUSESDKZWDED-QFIPXVFZSA-N 1 2 499.999 1.826 50 0 JDAALO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N(C)C ZINC000019938264 555555717 /nfs/dbraw/zinc/55/57/17/555555717.db2.gz SXCCKUGOIXYDIB-UHFFFAOYSA-N 1 2 461.540 1.632 50 0 JDAALO COc1ccc(-n2c(=O)c(C(=O)N3CC[NH+](CCO)CC3)cc3c2CC(C)(C)CC3=O)cc1 ZINC000019939889 555557824 /nfs/dbraw/zinc/55/78/24/555557824.db2.gz KEFHGMKAPFKVCQ-UHFFFAOYSA-N 1 2 453.539 1.751 50 0 JDAALO COc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(F)cc2)cc1 ZINC000019943125 555561507 /nfs/dbraw/zinc/56/15/07/555561507.db2.gz KYZAKBAYVJCXER-UHFFFAOYSA-N 1 2 451.520 1.478 50 0 JDAALO Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NCC[NH+]1CCOCC1 ZINC000019943637 555561954 /nfs/dbraw/zinc/56/19/54/555561954.db2.gz KRSRDZSHWCHPSL-UHFFFAOYSA-N 1 2 451.520 1.762 50 0 JDAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1 ZINC000013686173 555579781 /nfs/dbraw/zinc/57/97/81/555579781.db2.gz BGMXTAFXDDNSTA-NRFANRHFSA-N 1 2 469.973 1.818 50 0 JDAALO Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013690448 555584110 /nfs/dbraw/zinc/58/41/10/555584110.db2.gz DNNGDBHIVBYWDD-GOSISDBHSA-N 1 2 477.608 1.814 50 0 JDAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000010043182 555607189 /nfs/dbraw/zinc/60/71/89/555607189.db2.gz GMYSMJJXAPOOPE-INIZCTEOSA-N 1 2 472.633 1.202 50 0 JDAALO COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1 ZINC000020059899 555622958 /nfs/dbraw/zinc/62/29/58/555622958.db2.gz RFAXPKBUPHOIHE-MRXNPFEDSA-N 1 2 454.531 1.025 50 0 JDAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000010157510 555638242 /nfs/dbraw/zinc/63/82/42/555638242.db2.gz RJOPRUHMLBIXOR-NHCUHLMSSA-N 1 2 467.526 1.627 50 0 JDAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)N1CCC2(CC1)OCCO2 ZINC000020107578 555641557 /nfs/dbraw/zinc/64/15/57/555641557.db2.gz FRXVPZQCULZRFW-UHFFFAOYSA-N 1 2 482.672 1.512 50 0 JDAALO CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020110131 555645922 /nfs/dbraw/zinc/64/59/22/555645922.db2.gz WEVWBJMZRGGKEH-SFHVURJKSA-N 1 2 455.968 1.965 50 0 JDAALO CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020110131 555645924 /nfs/dbraw/zinc/64/59/24/555645924.db2.gz WEVWBJMZRGGKEH-SFHVURJKSA-N 1 2 455.968 1.965 50 0 JDAALO COc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c2O)cc1 ZINC000020111573 555648474 /nfs/dbraw/zinc/64/84/74/555648474.db2.gz NYFNBXHGOMMVSX-SFHVURJKSA-N 1 2 453.451 1.555 50 0 biogenic JDAALO COc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c2O)cc1 ZINC000020111573 555648479 /nfs/dbraw/zinc/64/84/79/555648479.db2.gz NYFNBXHGOMMVSX-SFHVURJKSA-N 1 2 453.451 1.555 50 0 biogenic JDAALO C[NH+]1CCN(n2c3c(c(SCC(=O)Nc4nc5ccccc5s4)nc2=O)CCC3)CC1 ZINC000010255123 555662632 /nfs/dbraw/zinc/66/26/32/555662632.db2.gz REYNKLPJQAPFIK-UHFFFAOYSA-N 1 2 456.597 1.956 50 0 JDAALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)N3CCN(c4ccccc4)CC3)c3c2CCCC3)CC1 ZINC000010255183 555662966 /nfs/dbraw/zinc/66/29/66/555662966.db2.gz MIDZGOUFQRUNKD-UHFFFAOYSA-N 1 2 482.654 1.446 50 0 JDAALO CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCCC3)cc1 ZINC000010255171 555662977 /nfs/dbraw/zinc/66/29/77/555662977.db2.gz KEDDRLYJONRFAK-UHFFFAOYSA-N 1 2 455.584 1.939 50 0 JDAALO COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCCC3)c1 ZINC000010255160 555663020 /nfs/dbraw/zinc/66/30/20/555663020.db2.gz WVHZFAWTRSUHAA-UHFFFAOYSA-N 1 2 473.599 1.754 50 0 JDAALO Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000014021369 555673015 /nfs/dbraw/zinc/67/30/15/555673015.db2.gz XBKRGFKDFIEEDT-UHFFFAOYSA-N 1 2 484.582 1.829 50 0 JDAALO O=C(C[NH+]1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1)N1CCCC1 ZINC000014068603 555677610 /nfs/dbraw/zinc/67/76/10/555677610.db2.gz IUDSYTPPUHREQN-UHFFFAOYSA-N 1 2 462.616 1.170 50 0 JDAALO O=C(CSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)N1CCN(c2cccc[nH+]2)CC1 ZINC000014070291 555678707 /nfs/dbraw/zinc/67/87/07/555678707.db2.gz NJJBQGNPBLNGPB-SFHVURJKSA-N 1 2 457.604 1.893 50 0 JDAALO COc1cc2c(cc1OC)[C@@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1c3ccccc3CCN1C2=O ZINC000020208830 555701199 /nfs/dbraw/zinc/70/11/99/555701199.db2.gz RGQMBMXNZAAAKS-DNQXCXABSA-N 1 2 465.550 1.989 50 0 JDAALO CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)c2)CC1 ZINC000014135603 555703811 /nfs/dbraw/zinc/70/38/11/555703811.db2.gz HIVKHRHETDGWNZ-UHFFFAOYSA-N 1 2 484.622 1.516 50 0 JDAALO CCN(CC)C(=O)C[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 ZINC000014167387 555719687 /nfs/dbraw/zinc/71/96/87/555719687.db2.gz HXCAGYIANYUFDI-UHFFFAOYSA-N 1 2 456.634 1.161 50 0 JDAALO O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014168200 555720576 /nfs/dbraw/zinc/72/05/76/555720576.db2.gz CVBAQHIGHDNCOO-UHFFFAOYSA-N 1 2 496.589 1.921 50 0 JDAALO Cc1ccc(C[N@H+](C)CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)o1 ZINC000014169809 555721584 /nfs/dbraw/zinc/72/15/84/555721584.db2.gz RDNSMYATCFIQCQ-UHFFFAOYSA-N 1 2 463.556 1.714 50 0 JDAALO Cc1ccc(C[N@@H+](C)CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)o1 ZINC000014169809 555721588 /nfs/dbraw/zinc/72/15/88/555721588.db2.gz RDNSMYATCFIQCQ-UHFFFAOYSA-N 1 2 463.556 1.714 50 0 JDAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1cnc2ccccc2n1 ZINC000014228628 555736075 /nfs/dbraw/zinc/73/60/75/555736075.db2.gz SAWIVOARXIVFNW-UHFFFAOYSA-N 1 2 455.540 1.883 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCCN(c3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cn3)CC2)cc1 ZINC000014240877 555741563 /nfs/dbraw/zinc/74/15/63/555741563.db2.gz QUSUZLCGDULRND-UHFFFAOYSA-N 1 2 493.655 1.227 50 0 JDAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)CC1 ZINC000014247817 555751499 /nfs/dbraw/zinc/75/14/99/555751499.db2.gz CDZDRAQHSSBPGQ-UHFFFAOYSA-N 1 2 476.599 1.915 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020283694 555753199 /nfs/dbraw/zinc/75/31/99/555753199.db2.gz YJWXKKHCTBAYKS-IBGZPJMESA-N 1 2 461.515 1.714 50 0 JDAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020283694 555753201 /nfs/dbraw/zinc/75/32/01/555753201.db2.gz YJWXKKHCTBAYKS-IBGZPJMESA-N 1 2 461.515 1.714 50 0 JDAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)N2CCOCC2)CC1 ZINC000020289628 555760903 /nfs/dbraw/zinc/76/09/03/555760903.db2.gz OBPBODLDHWQODQ-GCJKJVERSA-N 1 2 472.611 1.984 50 0 JDAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=O)C(=O)N2CCOCC2)CC1 ZINC000020289631 555760920 /nfs/dbraw/zinc/76/09/20/555760920.db2.gz OBPBODLDHWQODQ-XMSQKQJNSA-N 1 2 472.611 1.984 50 0 JDAALO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc(OC)ccc1F)CC2 ZINC000020295611 555763743 /nfs/dbraw/zinc/76/37/43/555763743.db2.gz GTJOKSJPPKJGLY-MRXNPFEDSA-N 1 2 487.528 1.698 50 0 JDAALO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@@H+](Cc1cc(OC)ccc1F)CC2 ZINC000020295611 555763745 /nfs/dbraw/zinc/76/37/45/555763745.db2.gz GTJOKSJPPKJGLY-MRXNPFEDSA-N 1 2 487.528 1.698 50 0 JDAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 ZINC000020356423 555786348 /nfs/dbraw/zinc/78/63/48/555786348.db2.gz KEADMFSNEQWUNY-HXUWFJFHSA-N 1 2 485.537 1.374 50 0 JDAALO O=C([C@@H]1CCCN(c2cccc[nH+]2)C1)N1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCC2CC2)C1 ZINC000014534119 555822694 /nfs/dbraw/zinc/82/26/94/555822694.db2.gz HIIZFDXBAFCRAR-PKTZIBPZSA-N 1 2 497.640 1.777 50 0 JDAALO O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000022025342 555864124 /nfs/dbraw/zinc/86/41/24/555864124.db2.gz CTVFRPQPQFKUMA-DHZHZOJOSA-N 1 2 485.606 1.944 50 0 JDAALO O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000022064072 555868587 /nfs/dbraw/zinc/86/85/87/555868587.db2.gz JBEDDZUBJSDODH-UHFFFAOYSA-N 1 2 492.620 1.949 50 0 JDAALO COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3ccc(C)cc3[nH+]2)c(OC)c1 ZINC000011932706 555869596 /nfs/dbraw/zinc/86/95/96/555869596.db2.gz BAEYCPABQTWUOX-FQEVSTJZSA-N 1 2 451.527 1.667 50 0 JDAALO Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@@H](c1ccco1)[NH+](C)C ZINC000011998023 555880425 /nfs/dbraw/zinc/88/04/25/555880425.db2.gz DGCJUJRPQAKTSX-ZBFHGGJFSA-N 1 2 455.558 1.482 50 0 JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCCCO)cc1)[N@H+](C)CC3)OCO2 ZINC000015414757 555906203 /nfs/dbraw/zinc/90/62/03/555906203.db2.gz LYHCKPLDIOWJFL-LJQANCHMSA-N 1 2 466.498 1.089 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCCCO)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414757 555906204 /nfs/dbraw/zinc/90/62/04/555906204.db2.gz LYHCKPLDIOWJFL-LJQANCHMSA-N 1 2 466.498 1.089 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N(C)CCO)cc1)[N@H+](C)CC3)OCO2 ZINC000015414966 555906862 /nfs/dbraw/zinc/90/68/62/555906862.db2.gz LSSSOTDRWOQTDB-IBGZPJMESA-N 1 2 466.498 1.041 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N(C)CCO)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414966 555906864 /nfs/dbraw/zinc/90/68/64/555906864.db2.gz LSSSOTDRWOQTDB-IBGZPJMESA-N 1 2 466.498 1.041 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)NC[C@@H](C)O)[N@H+](C)CC3)OCO2 ZINC000015415013 555906870 /nfs/dbraw/zinc/90/68/70/555906870.db2.gz BWYRQNIBRXKOLL-YJYMSZOUSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)NC[C@@H](C)O)[N@@H+](C)CC3)OCO2 ZINC000015415013 555906872 /nfs/dbraw/zinc/90/68/72/555906872.db2.gz BWYRQNIBRXKOLL-YJYMSZOUSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)NC[C@@H](C)O)[N@H+](C)CC3)OCO2 ZINC000015415010 555906898 /nfs/dbraw/zinc/90/68/98/555906898.db2.gz BWYRQNIBRXKOLL-BFUOFWGJSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)NC[C@@H](C)O)[N@@H+](C)CC3)OCO2 ZINC000015415010 555906900 /nfs/dbraw/zinc/90/69/00/555906900.db2.gz BWYRQNIBRXKOLL-BFUOFWGJSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)N(C)CCO)c1)[N@H+](C)CC3)OCO2 ZINC000015415473 555907247 /nfs/dbraw/zinc/90/72/47/555907247.db2.gz KFMYJBXXZZNQML-LJQANCHMSA-N 1 2 466.498 1.041 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)N(C)CCO)c1)[N@@H+](C)CC3)OCO2 ZINC000015415473 555907249 /nfs/dbraw/zinc/90/72/49/555907249.db2.gz KFMYJBXXZZNQML-LJQANCHMSA-N 1 2 466.498 1.041 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)N(C)CCO)c1)[N@H+](C)CC3)OCO2 ZINC000015415476 555907271 /nfs/dbraw/zinc/90/72/71/555907271.db2.gz KFMYJBXXZZNQML-IBGZPJMESA-N 1 2 466.498 1.041 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)N(C)CCO)c1)[N@@H+](C)CC3)OCO2 ZINC000015415476 555907274 /nfs/dbraw/zinc/90/72/74/555907274.db2.gz KFMYJBXXZZNQML-IBGZPJMESA-N 1 2 466.498 1.041 50 0 biogenic JDAALO COCCN1C(=O)C[C@](CC(=O)N2CCN(c3cccc[nH+]3)CC2)(c2ccccc2C)C1=O ZINC000012100386 555907845 /nfs/dbraw/zinc/90/78/45/555907845.db2.gz AFFCXBIYIMQOJV-RUZDIDTESA-N 1 2 450.539 1.772 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccccc2Cl)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022406713 555929487 /nfs/dbraw/zinc/92/94/87/555929487.db2.gz VFRVVIMOKPOQJE-UHFFFAOYSA-N 1 2 470.961 1.800 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(CCc2ccccc2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022406470 555929515 /nfs/dbraw/zinc/92/95/15/555929515.db2.gz QSXBHDOSOPSFLZ-UHFFFAOYSA-N 1 2 450.543 1.341 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccccc2C)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022406139 555929591 /nfs/dbraw/zinc/92/95/91/555929591.db2.gz OFUMYQUHXHCUBM-UHFFFAOYSA-N 1 2 450.543 1.455 50 0 JDAALO O=C(NCCCO)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851447 555957649 /nfs/dbraw/zinc/95/76/49/555957649.db2.gz JDEUEQNIHSBUST-FQEVSTJZSA-N 1 2 472.517 1.033 50 0 JDAALO COCCN(C(=O)CN1CC[NH+](Cc2cccc3ccccc32)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000022915023 555969860 /nfs/dbraw/zinc/96/98/60/555969860.db2.gz HIBYAMIFAZDQRM-JOCHJYFZSA-N 1 2 459.612 1.620 50 0 JDAALO COc1cc2nc(CSCC(=O)N3CCN(c4cccc[nH+]4)CC3)[nH]c(=O)c2cc1OC ZINC000012391812 555975121 /nfs/dbraw/zinc/97/51/21/555975121.db2.gz ZSNBVWMWSLNGHO-UHFFFAOYSA-N 1 2 455.540 1.917 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000022924259 555976543 /nfs/dbraw/zinc/97/65/43/555976543.db2.gz MDHRJONVBDNHIO-UHFFFAOYSA-N 1 2 483.535 1.721 50 0 JDAALO Cc1sc2nc(CN3CC[NH+](CC(=O)NC(=O)Nc4ccc5c(c4)OCO5)CC3)[nH]c(=O)c2c1C ZINC000022925416 555977399 /nfs/dbraw/zinc/97/73/99/555977399.db2.gz OUBKTDKANPSVDG-UHFFFAOYSA-N 1 2 498.565 1.796 50 0 JDAALO COc1ccc(C[NH+]2CCN([C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 ZINC000022926390 555977765 /nfs/dbraw/zinc/97/77/65/555977765.db2.gz ZPUZTIVHVXVUHC-OAQYLSRUSA-N 1 2 486.638 1.734 50 0 JDAALO COc1ccc(CN2CC[NH+]([C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 ZINC000022926390 555977768 /nfs/dbraw/zinc/97/77/68/555977768.db2.gz ZPUZTIVHVXVUHC-OAQYLSRUSA-N 1 2 486.638 1.734 50 0 JDAALO COc1cccc([C@@]2(C)NC(=O)N(CN3CC[NH+](CC(=O)N4CCCCCC4)CC3)C2=O)c1 ZINC000022928305 555978542 /nfs/dbraw/zinc/97/85/42/555978542.db2.gz XADSKJWXJMDRRF-XMMPIXPASA-N 1 2 457.575 1.440 50 0 JDAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000022928428 555979096 /nfs/dbraw/zinc/97/90/96/555979096.db2.gz NKLLQUZRJQZBPV-UHFFFAOYSA-N 1 2 454.483 1.652 50 0 JDAALO COC(=O)COc1ccc(C(=O)C[N@H+]2c3ccccc3N(CCN3CCOCC3)C2=N)cc1 ZINC000015774536 555993115 /nfs/dbraw/zinc/99/31/15/555993115.db2.gz COFWLERPEWNKHX-UHFFFAOYSA-N 1 2 452.511 1.689 50 0 JDAALO COC(=O)COc1ccc(C(=O)C[N@@H+]2c3ccccc3N(CCN3CCOCC3)C2=N)cc1 ZINC000015774536 555993119 /nfs/dbraw/zinc/99/31/19/555993119.db2.gz COFWLERPEWNKHX-UHFFFAOYSA-N 1 2 452.511 1.689 50 0 JDAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996855 555996580 /nfs/dbraw/zinc/99/65/80/555996580.db2.gz NECWHFNXGDYHEP-UHFFFAOYSA-N 1 2 462.547 1.809 50 0 JDAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996707 555996712 /nfs/dbraw/zinc/99/67/12/555996712.db2.gz LVZOVAPXOLBDLJ-UHFFFAOYSA-N 1 2 488.566 1.763 50 0 JDAALO C[NH+]1CCN(c2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 ZINC000012552062 556034209 /nfs/dbraw/zinc/03/42/09/556034209.db2.gz YJKLCVDPQYOAME-UHFFFAOYSA-N 1 2 478.518 1.905 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CC[NH+](Cc4ccncc4)CC3)CC2)cc1 ZINC000012552653 556035934 /nfs/dbraw/zinc/03/59/34/556035934.db2.gz ONKBLDMZAFKWLH-UHFFFAOYSA-N 1 2 499.637 1.348 50 0 JDAALO Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000012554681 556039296 /nfs/dbraw/zinc/03/92/96/556039296.db2.gz DPRXRUQVALYRJW-UHFFFAOYSA-N 1 2 451.556 1.899 50 0 JDAALO Cc1cc(I)ccc1NC(=O)CN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000023303971 556039435 /nfs/dbraw/zinc/03/94/35/556039435.db2.gz YOJOOSBSHNOQIG-UHFFFAOYSA-N 1 2 470.355 1.778 50 0 JDAALO CCOC(=O)CCc1c(C)nc2ncnn2c1N1CC[NH+](CC(=O)N(C)c2ccccc2)CC1 ZINC000023336042 556045728 /nfs/dbraw/zinc/04/57/28/556045728.db2.gz WTLFDTRMAGRBHV-UHFFFAOYSA-N 1 2 465.558 1.713 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COCc3ccc4c(c3)OCO4)CC2)c(C)c1 ZINC000023387654 556050957 /nfs/dbraw/zinc/05/09/57/556050957.db2.gz BUDKCEWVJPSSGY-FQEVSTJZSA-N 1 2 462.568 1.916 50 0 JDAALO COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1OC ZINC000023441927 556060673 /nfs/dbraw/zinc/06/06/73/556060673.db2.gz VRSNCDGFVNIKKW-UHFFFAOYSA-N 1 2 465.558 1.943 50 0 JDAALO COc1ccc(-c2nc(C[S@@](=O)CC(=O)NCCC[NH+]3CCOCC3)c(C)o2)cc1OC ZINC000015944357 556080840 /nfs/dbraw/zinc/08/08/40/556080840.db2.gz CHNWASGVRKFTMH-YTTGMZPUSA-N 1 2 465.572 1.754 50 0 JDAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cc(OC)c(OCC(N)=O)c(OC)c3)CC2)cc1 ZINC000023641467 556081211 /nfs/dbraw/zinc/08/12/11/556081211.db2.gz HTXZXZNLOMMXRL-UHFFFAOYSA-N 1 2 473.526 1.413 50 0 JDAALO COc1ccc(OCC[NH+]2CCN(C(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1 ZINC000023641383 556081423 /nfs/dbraw/zinc/08/14/23/556081423.db2.gz WWOXPJITALAXLO-UHFFFAOYSA-N 1 2 480.565 1.775 50 0 JDAALO CN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)CC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023761905 556087901 /nfs/dbraw/zinc/08/79/01/556087901.db2.gz JBTIBDCRDYWBMC-UHFFFAOYSA-N 1 2 451.571 1.710 50 0 JDAALO CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000023817989 556089283 /nfs/dbraw/zinc/08/92/83/556089283.db2.gz PXOLYDAKJSFCCG-GOSISDBHSA-N 1 2 459.568 1.779 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000023865368 556093895 /nfs/dbraw/zinc/09/38/95/556093895.db2.gz AEJMXBMNZSTIOG-OAQYLSRUSA-N 1 2 473.595 1.647 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000023865368 556093901 /nfs/dbraw/zinc/09/39/01/556093901.db2.gz AEJMXBMNZSTIOG-OAQYLSRUSA-N 1 2 473.595 1.647 50 0 JDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 ZINC000023865710 556094185 /nfs/dbraw/zinc/09/41/85/556094185.db2.gz YDMBFHMGMVLORI-QFIPXVFZSA-N 1 2 473.595 1.906 50 0 JDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000023866616 556095249 /nfs/dbraw/zinc/09/52/49/556095249.db2.gz HWBONIRRGAXTDN-QFIPXVFZSA-N 1 2 473.595 1.906 50 0 JDAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)C(=O)N1CCNC1=O ZINC000023873140 556096625 /nfs/dbraw/zinc/09/66/25/556096625.db2.gz JTAHOMJTCFSZKH-KRWDZBQOSA-N 1 2 489.623 1.621 50 0 JDAALO Cn1nc(CC(=O)Nc2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3)cc2)c2ccccc2c1=O ZINC000023873290 556096816 /nfs/dbraw/zinc/09/68/16/556096816.db2.gz GRSGYKVZDZTMLN-UHFFFAOYSA-N 1 2 499.593 1.115 50 0 JDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000023909359 556101065 /nfs/dbraw/zinc/10/10/65/556101065.db2.gz AVCILIOZBXDSAQ-FQEVSTJZSA-N 1 2 481.582 1.744 50 0 JDAALO CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CC[NH+](Cc3ccsc3)CC2)c1 ZINC000023989566 556113779 /nfs/dbraw/zinc/11/37/79/556113779.db2.gz GECITQIMNYQEQF-UHFFFAOYSA-N 1 2 478.640 1.793 50 0 JDAALO NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023989526 556113800 /nfs/dbraw/zinc/11/38/00/556113800.db2.gz LPNIIMRWUDSEPA-IBGZPJMESA-N 1 2 470.501 1.263 50 0 JDAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000023995536 556115434 /nfs/dbraw/zinc/11/54/34/556115434.db2.gz JRZZCUBTTOITAQ-NRFANRHFSA-N 1 2 477.558 1.650 50 0 JDAALO C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000012916887 556136071 /nfs/dbraw/zinc/13/60/71/556136071.db2.gz AVWYLUYGHXBJBH-PBHICJAKSA-N 1 2 451.545 1.100 50 0 JDAALO Cn1nc(C(=O)Nc2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3)cc2)c2ccccc2c1=O ZINC000024573298 556136462 /nfs/dbraw/zinc/13/64/62/556136462.db2.gz KBICQGBXDMPMAG-UHFFFAOYSA-N 1 2 485.566 1.186 50 0 JDAALO Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1C ZINC000012922014 556140563 /nfs/dbraw/zinc/14/05/63/556140563.db2.gz PISMQQMJKKMNNK-UHFFFAOYSA-N 1 2 458.584 1.950 50 0 JDAALO COc1cccc([C@H](NS(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)c2[nH+]ccn2C)c1 ZINC000024709464 556146179 /nfs/dbraw/zinc/14/61/79/556146179.db2.gz ZIZRVERXBFPDJA-FQEVSTJZSA-N 1 2 496.586 1.897 50 0 JDAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000024896530 556162469 /nfs/dbraw/zinc/16/24/69/556162469.db2.gz RDJBVYGOHJVXJT-UHFFFAOYSA-N 1 2 496.611 1.068 50 0 JDAALO O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000012978204 556170836 /nfs/dbraw/zinc/17/08/36/556170836.db2.gz ZKYDVLQANAIAQP-UHFFFAOYSA-N 1 2 471.514 1.352 50 0 JDAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[NH+](C[C@H](O)COCc2ccccc2F)CC1 ZINC000013000866 556193546 /nfs/dbraw/zinc/19/35/46/556193546.db2.gz ZAXFEYZGWYABDR-SFHVURJKSA-N 1 2 466.531 1.481 50 0 JDAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCC[NH+]3CCOCC3)c12 ZINC000016993027 556197093 /nfs/dbraw/zinc/19/70/93/556197093.db2.gz AJEQJXVHHUFBJV-MRXNPFEDSA-N 1 2 473.555 1.421 50 0 JDAALO COc1cc(-n2c(=O)[nH]c(=O)c([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2O)cc(OC)c1OC ZINC000016995176 556198960 /nfs/dbraw/zinc/19/89/60/556198960.db2.gz HBLVQWDMEANEJB-FQEVSTJZSA-N 1 2 464.478 1.974 50 0 biogenic JDAALO CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000025291032 556207936 /nfs/dbraw/zinc/20/79/36/556207936.db2.gz QQTHOMIZHBZIHL-HXUWFJFHSA-N 1 2 478.640 1.943 50 0 JDAALO O=S(=O)(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000017179108 556233755 /nfs/dbraw/zinc/23/37/55/556233755.db2.gz YAANXBMIKRDFOZ-UHFFFAOYSA-N 1 2 458.005 1.766 50 0 JDAALO COc1cccc(N2CC[NH+](CC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)CC2)c1 ZINC000013037935 556233843 /nfs/dbraw/zinc/23/38/43/556233843.db2.gz YLDVVUQEKIFVPF-UHFFFAOYSA-N 1 2 486.638 1.967 50 0 JDAALO COc1ccc(CN(C)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c(OC)c1OC ZINC000013039776 556241347 /nfs/dbraw/zinc/24/13/47/556241347.db2.gz LAHILNWWPUUHNP-UHFFFAOYSA-N 1 2 450.561 1.680 50 0 JDAALO COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c2[nH+]ccn2C)c1 ZINC000026113049 556244230 /nfs/dbraw/zinc/24/42/30/556244230.db2.gz MAYADXZPEWTMCA-FQEVSTJZSA-N 1 2 458.496 1.836 50 0 JDAALO CCCCN(C(=O)C[NH+]1CCN(c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013057270 556252287 /nfs/dbraw/zinc/25/22/87/556252287.db2.gz UNDNQLBZDUUAGB-UHFFFAOYSA-N 1 2 456.591 1.730 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCN(c4ccccc4C)CC3)CC2)cc1 ZINC000013057443 556252376 /nfs/dbraw/zinc/25/23/76/556252376.db2.gz SZWSNEHUQPORMU-UHFFFAOYSA-N 1 2 456.612 1.959 50 0 JDAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC ZINC000013058144 556253534 /nfs/dbraw/zinc/25/35/34/556253534.db2.gz FVLBVCNKVOZLSG-UHFFFAOYSA-N 1 2 463.556 1.795 50 0 JDAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC ZINC000013058144 556253535 /nfs/dbraw/zinc/25/35/35/556253535.db2.gz FVLBVCNKVOZLSG-UHFFFAOYSA-N 1 2 463.556 1.795 50 0 JDAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000013069424 556266177 /nfs/dbraw/zinc/26/61/77/556266177.db2.gz FOLVSUXZIAGBNP-IBGZPJMESA-N 1 2 458.584 1.857 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)nc2)CC1 ZINC000017934781 556271750 /nfs/dbraw/zinc/27/17/50/556271750.db2.gz KPJUZWCJTXUGMF-OAQYLSRUSA-N 1 2 476.624 1.710 50 0 JDAALO Cn1c(=O)c(C(=O)C[NH+]2CCC(C(=O)N3CCCCC3)CC2)c(N)n(Cc2ccccc2)c1=O ZINC000013099084 556299280 /nfs/dbraw/zinc/29/92/80/556299280.db2.gz KWGMKDBHAYMSEI-UHFFFAOYSA-N 1 2 467.570 1.085 50 0 JDAALO COC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)cc1 ZINC000019078827 556329781 /nfs/dbraw/zinc/32/97/81/556329781.db2.gz RIGDTBVIDVPGER-MRXNPFEDSA-N 1 2 492.579 1.224 50 0 JDAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000013121106 556335908 /nfs/dbraw/zinc/33/59/08/556335908.db2.gz FLUINZFMWPSCMY-JOCHJYFZSA-N 1 2 459.568 1.511 50 0 JDAALO COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000028616223 556336495 /nfs/dbraw/zinc/33/64/95/556336495.db2.gz HLCCEFWESNCEQK-KRWDZBQOSA-N 1 2 493.607 1.514 50 0 JDAALO O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013121290 556336862 /nfs/dbraw/zinc/33/68/62/556336862.db2.gz ADUMUAKAVFVAGR-QGZVFWFLSA-N 1 2 450.586 1.483 50 0 JDAALO CCOC(=O)c1cccc(OC[C@H](O)C[NH+]2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 ZINC000028664685 556339436 /nfs/dbraw/zinc/33/94/36/556339436.db2.gz FFOBAOOJZRZYFP-XXBNENTESA-N 1 2 470.522 1.587 50 0 JDAALO CCOC(=O)C1=C(CN2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000028752156 556341045 /nfs/dbraw/zinc/34/10/45/556341045.db2.gz QPFHLIPQWZWQAY-HRAATJIYSA-N 1 2 455.559 1.142 50 0 JDAALO CCOC(=O)C1C(CN2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000028752156 556341049 /nfs/dbraw/zinc/34/10/49/556341049.db2.gz QPFHLIPQWZWQAY-HRAATJIYSA-N 1 2 455.559 1.142 50 0 JDAALO CC(=O)c1ccc(N2CC[NH+](CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)c(F)c1 ZINC000028890968 556343621 /nfs/dbraw/zinc/34/36/21/556343621.db2.gz WZEBKORUUOSIKN-UHFFFAOYSA-N 1 2 476.574 1.547 50 0 JDAALO COc1ccc(Cl)cc1NC(=O)CC[NH+]1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 ZINC000028893590 556343662 /nfs/dbraw/zinc/34/36/62/556343662.db2.gz VPENELXXJCDLSK-UHFFFAOYSA-N 1 2 483.978 1.121 50 0 JDAALO Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019796808 556374570 /nfs/dbraw/zinc/37/45/70/556374570.db2.gz BNNYKKBWXPIXLC-UHFFFAOYSA-N 1 2 463.581 1.568 50 0 JDAALO Cc1cccc([C@H](CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)[NH+]2CCOCC2)c1 ZINC000019819064 556387363 /nfs/dbraw/zinc/38/73/63/556387363.db2.gz YPCOTVAZKCKHDG-NRFANRHFSA-N 1 2 457.552 1.865 50 0 JDAALO O=C(NCC[NH+]1CCN(Cc2ccc(Br)cc2)CC1)C(=O)NCc1ccccc1 ZINC000019831122 556398069 /nfs/dbraw/zinc/39/80/69/556398069.db2.gz HPBHBVQEPBKJMD-UHFFFAOYSA-N 1 2 459.388 1.999 50 0 JDAALO COc1c2c(c(NS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124486 556427223 /nfs/dbraw/zinc/42/72/23/556427223.db2.gz AMKMPWULCLKDOQ-UHFFFAOYSA-N 1 2 473.507 1.450 50 0 biogenic JDAALO COc1c2c(c(NS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124486 556427225 /nfs/dbraw/zinc/42/72/25/556427225.db2.gz AMKMPWULCLKDOQ-UHFFFAOYSA-N 1 2 473.507 1.450 50 0 biogenic JDAALO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F ZINC000032275858 556433969 /nfs/dbraw/zinc/43/39/69/556433969.db2.gz JAAJUISVTWAFTC-OAHLLOKOSA-N 1 2 462.432 1.605 50 0 JDAALO O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F ZINC000032275858 556433973 /nfs/dbraw/zinc/43/39/73/556433973.db2.gz JAAJUISVTWAFTC-OAHLLOKOSA-N 1 2 462.432 1.605 50 0 JDAALO NC(=O)COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000032622067 556451389 /nfs/dbraw/zinc/45/13/89/556451389.db2.gz UOQPIYCPNIULRM-QHCPKHFHSA-N 1 2 477.517 1.925 50 0 JDAALO CCOC(=O)C1=C(CN2CC[NH+](CC(=O)N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(C)o1 ZINC000032754854 556487175 /nfs/dbraw/zinc/48/71/75/556487175.db2.gz QBZJAALDXZJJRW-JOCHJYFZSA-N 1 2 473.574 1.389 50 0 JDAALO CCOC(=O)C1=C(C[NH2+][C@@]2(C)CCS(=O)(=O)C2)NC(=O)N[C@H]1c1ccccc1OC(F)F ZINC000032856176 556512681 /nfs/dbraw/zinc/51/26/81/556512681.db2.gz FACGEHMEUAAMBK-JXFKEZNVSA-N 1 2 473.498 1.626 50 0 JDAALO C[C@@H]1CN(C(=O)C2CC[NH+](CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)CC2)C[C@@H](C)O1 ZINC000032927189 556544241 /nfs/dbraw/zinc/54/42/41/556544241.db2.gz HEUUGABSFSRRGQ-OPYAIIAOSA-N 1 2 469.648 1.293 50 0 JDAALO O=C(NCc1cccnc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056896250 563206269 /nfs/dbraw/zinc/20/62/69/563206269.db2.gz RXWYPPNXTXPZGA-QHCPKHFHSA-N 1 2 462.529 1.912 50 0 JDAALO COc1ccccc1N1CC[NH+](CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)CC1 ZINC000054313859 569589948 /nfs/dbraw/zinc/58/99/48/569589948.db2.gz VNYFEDWQVKIQGS-NRFANRHFSA-N 1 2 465.554 1.173 50 0 JDAALO O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945334 569592784 /nfs/dbraw/zinc/59/27/84/569592784.db2.gz HAEYCBKROKFATL-NRFANRHFSA-N 1 2 467.570 1.388 50 0 JDAALO COc1ccc(NC(=O)c2nnc(CSCC(=O)NCC[NH+]3CCOCC3)s2)cc1 ZINC000032987021 569609130 /nfs/dbraw/zinc/60/91/30/569609130.db2.gz RTMGPZRYAMIRCH-UHFFFAOYSA-N 1 2 451.574 1.481 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCC(=O)Nc3ccc(-n4cccn4)cc3)c2)CC1 ZINC000062613473 569613116 /nfs/dbraw/zinc/61/31/16/569613116.db2.gz QOMGSHUVXFORMP-UHFFFAOYSA-N 1 2 482.566 1.177 50 0 JDAALO Cc1ccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)N(C)C)cc1 ZINC000064471030 569617842 /nfs/dbraw/zinc/61/78/42/569617842.db2.gz MSBFVNGRJPUYLS-UHFFFAOYSA-N 1 2 474.583 1.681 50 0 JDAALO O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)s1 ZINC000033024479 569619850 /nfs/dbraw/zinc/61/98/50/569619850.db2.gz GCTKQLLAIVKOJL-UHFFFAOYSA-N 1 2 490.561 1.230 50 0 JDAALO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)s2)cc1 ZINC000033024532 569619992 /nfs/dbraw/zinc/61/99/92/569619992.db2.gz LFRJLKPATIIOIV-UHFFFAOYSA-N 1 2 486.598 1.399 50 0 JDAALO O=C(Nc1ccc2c(c1)CCC2)c1coc(CN2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677249 569641717 /nfs/dbraw/zinc/64/17/17/569641717.db2.gz DSKFPTKYHJLKQR-JOCHJYFZSA-N 1 2 469.586 1.226 50 0 JDAALO Cc1ccc(NC(=O)c2coc(CN3CCN(C[C@H](O)C[NH+]4CCOCC4)CC3)n2)cc1C ZINC000034677310 569641755 /nfs/dbraw/zinc/64/17/55/569641755.db2.gz FTPFAGHJLSSWPP-NRFANRHFSA-N 1 2 457.575 1.354 50 0 JDAALO Cc1ccc(F)c(NC(=O)c2coc(CN3CCN(C[C@@H](O)C[NH+]4CCOCC4)CC3)n2)c1 ZINC000034677345 569641864 /nfs/dbraw/zinc/64/18/64/569641864.db2.gz AXBUTFKEYUJYHV-GOSISDBHSA-N 1 2 461.538 1.185 50 0 JDAALO O=C(Nc1ccc(Cl)cc1)c1coc(CN2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677542 569641889 /nfs/dbraw/zinc/64/18/89/569641889.db2.gz AFEVNEACXQOOJO-IBGZPJMESA-N 1 2 463.966 1.391 50 0 JDAALO O=C(Nc1ccc(Cl)cc1)c1coc(CN2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677543 569641943 /nfs/dbraw/zinc/64/19/43/569641943.db2.gz AFEVNEACXQOOJO-LJQANCHMSA-N 1 2 463.966 1.391 50 0 JDAALO Cc1ccc(NC(=O)c2coc(CN3CCN(C[C@@H](O)C[NH+]4CCOCC4)CC3)n2)cc1C ZINC000034677311 569641961 /nfs/dbraw/zinc/64/19/61/569641961.db2.gz FTPFAGHJLSSWPP-OAQYLSRUSA-N 1 2 457.575 1.354 50 0 JDAALO C[C@H]1Cc2ccccc2N1C(=O)c1ccc(=O)n(CCC(=O)N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000064892175 569644106 /nfs/dbraw/zinc/64/41/06/569644106.db2.gz XVVWMAKDUDDVGR-IBGZPJMESA-N 1 2 472.549 1.969 50 0 JDAALO COc1cccc(OC)c1C(=O)N1CC[NH+](C[C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)CCO2)CC1 ZINC000034686111 569645186 /nfs/dbraw/zinc/64/51/86/569645186.db2.gz RHKNYKJTPCIHJO-LJQANCHMSA-N 1 2 497.548 1.732 50 0 JDAALO O=C(c1cccc(F)c1)N(CC[NH+]1CCOCC1)C[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)CCO1 ZINC000034686246 569645193 /nfs/dbraw/zinc/64/51/93/569645193.db2.gz QBGNMHXPWXXFRZ-QFIPXVFZSA-N 1 2 499.539 1.870 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@H+](C[C@H](O)COC(C)(C)C)CCO2)cc1 ZINC000034691639 569646008 /nfs/dbraw/zinc/64/60/08/569646008.db2.gz YQHIXFZSPOSTOT-ZEQRLZLVSA-N 1 2 477.646 1.646 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@@H+](C[C@H](O)COC(C)(C)C)CCO2)cc1 ZINC000034691639 569646009 /nfs/dbraw/zinc/64/60/09/569646009.db2.gz YQHIXFZSPOSTOT-ZEQRLZLVSA-N 1 2 477.646 1.646 50 0 JDAALO CC(C)(C)OC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000034691646 569646017 /nfs/dbraw/zinc/64/60/17/569646017.db2.gz VHHYFKQQJNTQSI-SFTDATJTSA-N 1 2 481.609 1.477 50 0 JDAALO CC(C)(C)OC[C@@H](O)C[N@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000034691646 569646018 /nfs/dbraw/zinc/64/60/18/569646018.db2.gz VHHYFKQQJNTQSI-SFTDATJTSA-N 1 2 481.609 1.477 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccccc1 ZINC000034691510 569646075 /nfs/dbraw/zinc/64/60/75/569646075.db2.gz XPABNFIPNMNBTP-ZWKOTPCHSA-N 1 2 466.472 1.754 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccccc1 ZINC000034691510 569646077 /nfs/dbraw/zinc/64/60/77/569646077.db2.gz XPABNFIPNMNBTP-ZWKOTPCHSA-N 1 2 466.472 1.754 50 0 JDAALO C[C@H](C(=O)NCC[NH+]1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062256 569655829 /nfs/dbraw/zinc/65/58/29/569655829.db2.gz YCUJFAXLDAAGJF-AWEZNQCLSA-N 1 2 450.026 1.887 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@H+](C[C@H](O)COC(C)(C)C)CCO2)cc1 ZINC000034691640 569646146 /nfs/dbraw/zinc/64/61/46/569646146.db2.gz YQHIXFZSPOSTOT-BJKOFHAPSA-N 1 2 477.646 1.646 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@@H+](C[C@H](O)COC(C)(C)C)CCO2)cc1 ZINC000034691640 569646148 /nfs/dbraw/zinc/64/61/48/569646148.db2.gz YQHIXFZSPOSTOT-BJKOFHAPSA-N 1 2 477.646 1.646 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@H+](C[C@H](O)COC(C)C)CCO2)cc1 ZINC000034691633 569646179 /nfs/dbraw/zinc/64/61/79/569646179.db2.gz MBYBHZVXMPMGJY-ZEQRLZLVSA-N 1 2 463.619 1.256 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@@H+](C[C@H](O)COC(C)C)CCO2)cc1 ZINC000034691633 569646180 /nfs/dbraw/zinc/64/61/80/569646180.db2.gz MBYBHZVXMPMGJY-ZEQRLZLVSA-N 1 2 463.619 1.256 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COc2ccc(F)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000034691514 569646185 /nfs/dbraw/zinc/64/61/85/569646185.db2.gz XOYCGOBCYONXEU-LADGPHEKSA-N 1 2 460.546 1.984 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COc2ccc(F)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000034691514 569646186 /nfs/dbraw/zinc/64/61/86/569646186.db2.gz XOYCGOBCYONXEU-LADGPHEKSA-N 1 2 460.546 1.984 50 0 JDAALO Cc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CC(=O)N2CCN(c4cccc[nH+]4)CC2)C3)cc1 ZINC000034792015 569660440 /nfs/dbraw/zinc/66/04/40/569660440.db2.gz VPTHNVQZAFVMMV-HSZRJFAPSA-N 1 2 460.538 1.531 50 0 JDAALO CCN1C2=C(C(=O)N(CC(=O)NCC[NH+]3CCOCC3)C2)[C@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793344 569660712 /nfs/dbraw/zinc/66/07/12/569660712.db2.gz XTMWZKQPMKITFK-FQEVSTJZSA-N 1 2 496.395 1.624 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)cc2)CC1 ZINC000035307904 569680040 /nfs/dbraw/zinc/68/00/40/569680040.db2.gz ONIKPFQEFHVZLY-UHFFFAOYSA-N 1 2 499.593 1.118 50 0 JDAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(O)c(OCC)c3)C2C(=O)OC)CC1 ZINC000067285641 569683219 /nfs/dbraw/zinc/68/32/19/569683219.db2.gz MYSSRPBCDHMBAV-FQEVSTJZSA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)C1CC[NH+](CC2=C(C(=O)OC)[C@H](c3ccc(O)c(OCC)c3)NC(=O)N2)CC1 ZINC000067285641 569683221 /nfs/dbraw/zinc/68/32/21/569683221.db2.gz MYSSRPBCDHMBAV-FQEVSTJZSA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000067287384 569684268 /nfs/dbraw/zinc/68/42/68/569684268.db2.gz BUQSQNMBBHHTSA-OAQYLSRUSA-N 1 2 491.541 1.722 50 0 JDAALO Cc1cccc(S(=O)(=O)c2cnc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)nc2N)c1 ZINC000067336376 569687653 /nfs/dbraw/zinc/68/76/53/569687653.db2.gz VNCCPURYNLFNRH-UHFFFAOYSA-N 1 2 458.588 1.510 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCC2)CC1 ZINC000035398960 569689290 /nfs/dbraw/zinc/68/92/90/569689290.db2.gz QQDKSKFQHMOABZ-UHFFFAOYSA-N 1 2 462.616 1.695 50 0 JDAALO O=C(C[N@@H+]1CCCC[C@@H]1C1OCCO1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000069263321 569692540 /nfs/dbraw/zinc/69/25/40/569692540.db2.gz WPKUZWFNXJWTEG-QGZVFWFLSA-N 1 2 457.980 1.400 50 0 JDAALO O=C(C[N@H+]1CCCC[C@@H]1C1OCCO1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000069263321 569692542 /nfs/dbraw/zinc/69/25/42/569692542.db2.gz WPKUZWFNXJWTEG-QGZVFWFLSA-N 1 2 457.980 1.400 50 0 JDAALO Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)O[C@@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000070019574 569694892 /nfs/dbraw/zinc/69/48/92/569694892.db2.gz YZKHTKBGXYJZEA-IBGZPJMESA-N 1 2 475.549 1.959 50 0 JDAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCCC2)cc1 ZINC000070036397 569695023 /nfs/dbraw/zinc/69/50/23/569695023.db2.gz QRJVSLDCLPBSPD-VXKWHMMOSA-N 1 2 491.635 1.893 50 0 JDAALO Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCN(c3cccc[nH+]3)CC1)O[C@H](C)C(=O)N2 ZINC000035452738 569697269 /nfs/dbraw/zinc/69/72/69/569697269.db2.gz OZYDTHKFOSMOLT-MRXNPFEDSA-N 1 2 473.555 1.079 50 0 JDAALO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCOCC3)C2)c1C ZINC000035510204 569698057 /nfs/dbraw/zinc/69/80/57/569698057.db2.gz CUTTUPOFXYDKEP-IBGZPJMESA-N 1 2 462.591 1.428 50 0 JDAALO Cn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)CCC(=O)N1CCN(c3cccc[nH+]3)CC1)C2 ZINC000035526991 569698954 /nfs/dbraw/zinc/69/89/54/569698954.db2.gz MVHCUGHYIFDIHY-UHFFFAOYSA-N 1 2 479.585 1.065 50 0 JDAALO O=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035527485 569699298 /nfs/dbraw/zinc/69/92/98/569699298.db2.gz LNTGBLUOGUZBSX-UHFFFAOYSA-N 1 2 456.934 1.760 50 0 JDAALO O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000072329746 569702663 /nfs/dbraw/zinc/70/26/63/569702663.db2.gz YWZUOLZJGYQVHV-UHFFFAOYSA-N 1 2 489.492 1.536 50 0 JDAALO CSc1cccc(NC(=O)N2CCN(c3nc(-n4cc[nH+]c4)nc(N4CCOCC4)n3)CC2)c1 ZINC000035598024 569705391 /nfs/dbraw/zinc/70/53/91/569705391.db2.gz PHQGQWHKIIGGFT-UHFFFAOYSA-N 1 2 481.586 1.970 50 0 JDAALO O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000079493820 569707581 /nfs/dbraw/zinc/70/75/81/569707581.db2.gz AZUUPOIRXYPGCV-OAQYLSRUSA-N 1 2 473.595 1.208 50 0 JDAALO O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000079493820 569707583 /nfs/dbraw/zinc/70/75/83/569707583.db2.gz AZUUPOIRXYPGCV-OAQYLSRUSA-N 1 2 473.595 1.208 50 0 JDAALO CC(=O)Nc1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000085928878 569716497 /nfs/dbraw/zinc/71/64/97/569716497.db2.gz PYHACPXOMIPRQC-FQEVSTJZSA-N 1 2 450.495 1.823 50 0 JDAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1Cl ZINC000095100171 569721665 /nfs/dbraw/zinc/72/16/65/569721665.db2.gz PXHDHSBLWBPJKJ-NRFANRHFSA-N 1 2 469.973 1.818 50 0 JDAALO COC(=O)c1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000095482815 569725004 /nfs/dbraw/zinc/72/50/04/569725004.db2.gz LODABDKGICFFOU-IBGZPJMESA-N 1 2 451.479 1.652 50 0 JDAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OC)cn1CC(=O)N1CCOCC1)CC2 ZINC000095551452 569727739 /nfs/dbraw/zinc/72/77/39/569727739.db2.gz BCERCFAIUYUPOD-UHFFFAOYSA-N 1 2 457.527 1.291 50 0 biogenic JDAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OC)cn1CC(=O)N1CCOCC1)CC2 ZINC000095551452 569727740 /nfs/dbraw/zinc/72/77/40/569727740.db2.gz BCERCFAIUYUPOD-UHFFFAOYSA-N 1 2 457.527 1.291 50 0 biogenic JDAALO CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)N3CC[NH+](CC)CC3)c1)NC(=O)CCC2=O ZINC000095924687 569729840 /nfs/dbraw/zinc/72/98/40/569729840.db2.gz REVJGIGTKIKPFH-UHFFFAOYSA-N 1 2 475.571 1.820 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)[C@H](C)N3C(=O)c4ccc(C)cc4C3=O)c2)CC1 ZINC000095955008 569731587 /nfs/dbraw/zinc/73/15/87/569731587.db2.gz LOKVXGBLVURHEK-KRWDZBQOSA-N 1 2 484.578 1.944 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H](C)N3C(=O)c4ccc(C)cc4C3=O)c2)CC1 ZINC000095955007 569731603 /nfs/dbraw/zinc/73/16/03/569731603.db2.gz LOKVXGBLVURHEK-QGZVFWFLSA-N 1 2 484.578 1.944 50 0 JDAALO COc1cn(CC(=O)NCC2CCOCC2)c(C[N@@H+]2CCO[C@@H](c3ccccc3)C2)cc1=O ZINC000096117550 569735765 /nfs/dbraw/zinc/73/57/65/569735765.db2.gz FIDXQXBIMAVWOJ-HSZRJFAPSA-N 1 2 455.555 1.973 50 0 JDAALO COc1cn(CC(=O)NCC2CCOCC2)c(C[N@H+]2CCO[C@@H](c3ccccc3)C2)cc1=O ZINC000096117550 569735767 /nfs/dbraw/zinc/73/57/67/569735767.db2.gz FIDXQXBIMAVWOJ-HSZRJFAPSA-N 1 2 455.555 1.973 50 0 JDAALO COC(=O)c1c(NC(=O)CN2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@H](C)C2 ZINC000097527146 569745356 /nfs/dbraw/zinc/74/53/56/569745356.db2.gz PNKVIXOYBYMGPX-GJZGRUSLSA-N 1 2 462.616 1.883 50 0 JDAALO COC(=O)c1c(NC(=O)CN2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@@H](C)C2 ZINC000097527147 569745403 /nfs/dbraw/zinc/74/54/03/569745403.db2.gz PNKVIXOYBYMGPX-HUUCEWRRSA-N 1 2 462.616 1.883 50 0 JDAALO CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2[nH+]cnc3c2cnn3C)CC1 ZINC000036033975 569752385 /nfs/dbraw/zinc/75/23/85/569752385.db2.gz FDTXFVJBRZEILK-UHFFFAOYSA-N 1 2 453.572 1.801 50 0 JDAALO CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCN(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000036359362 569772385 /nfs/dbraw/zinc/77/23/85/569772385.db2.gz KRRDAVFDTWAJSE-QHCPKHFHSA-N 1 2 484.601 1.280 50 0 JDAALO CCCCn1c(N)c(N(C(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)C2CCCC2)c(=O)[nH]c1=O ZINC000036384554 569773818 /nfs/dbraw/zinc/77/38/18/569773818.db2.gz CGWZQRULDULUOS-UHFFFAOYSA-N 1 2 484.601 1.722 50 0 JDAALO O=C(C[NH+]1CCN(C(=O)CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCCC1 ZINC000036384647 569773889 /nfs/dbraw/zinc/77/38/89/569773889.db2.gz ZJFCBPJBOFCTNU-UHFFFAOYSA-N 1 2 490.548 1.531 50 0 JDAALO Cc1cc(N2CCN(CC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000036386848 569774259 /nfs/dbraw/zinc/77/42/59/569774259.db2.gz KAXMYRJTPAEUKB-UHFFFAOYSA-N 1 2 457.579 1.562 50 0 JDAALO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000036393364 569774648 /nfs/dbraw/zinc/77/46/48/569774648.db2.gz XPKJYDLUIKDAHM-UHFFFAOYSA-N 1 2 458.584 1.952 50 0 JDAALO COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc3c(c2)OCO3)cc1C ZINC000036593215 569777088 /nfs/dbraw/zinc/77/70/88/569777088.db2.gz SQKYLKPCFSFPJH-OXJNMPFZSA-N 1 2 453.538 1.461 50 0 JDAALO O=S(=O)(c1ccccc1Cl)N1CCN(c2nc(-n3cc[nH+]c3)nc(N3CCOCC3)n2)CC1 ZINC000036705753 569780236 /nfs/dbraw/zinc/78/02/36/569780236.db2.gz SQNWDWJGISBROS-UHFFFAOYSA-N 1 2 490.977 1.058 50 0 JDAALO CN(C)C(=O)C[N@@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)CC1 ZINC000036834714 569780830 /nfs/dbraw/zinc/78/08/30/569780830.db2.gz ZDVGZUNEOQDHHW-UHFFFAOYSA-N 1 2 464.632 1.876 50 0 JDAALO CN(C)C(=O)C[N@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)CC1 ZINC000036834714 569780832 /nfs/dbraw/zinc/78/08/32/569780832.db2.gz ZDVGZUNEOQDHHW-UHFFFAOYSA-N 1 2 464.632 1.876 50 0 JDAALO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038541688 569802499 /nfs/dbraw/zinc/80/24/99/569802499.db2.gz VUXYPFYSHZJMGO-UHFFFAOYSA-N 1 2 457.478 1.843 50 0 JDAALO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038541688 569802501 /nfs/dbraw/zinc/80/25/01/569802501.db2.gz VUXYPFYSHZJMGO-UHFFFAOYSA-N 1 2 457.478 1.843 50 0 JDAALO C[NH+]1CCN(C(=O)[C@@H]2CN(C(=O)CCN3C(=O)c4ccccc4C3=O)c3ccccc3O2)CC1 ZINC000040119317 569816645 /nfs/dbraw/zinc/81/66/45/569816645.db2.gz HJPNZMBBWIYYPL-NRFANRHFSA-N 1 2 462.506 1.241 50 0 JDAALO CCN(CC)c1ccc(CNC(=O)C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)COC)cc2)c[nH+]1 ZINC000040122652 569816770 /nfs/dbraw/zinc/81/67/70/569816770.db2.gz RFHVZSGSIPOJTJ-INIZCTEOSA-N 1 2 477.587 1.496 50 0 JDAALO CCN(CC)c1ccc(CNC(=O)C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)COC)cc2)c[nH+]1 ZINC000040122653 569816838 /nfs/dbraw/zinc/81/68/38/569816838.db2.gz RFHVZSGSIPOJTJ-MRXNPFEDSA-N 1 2 477.587 1.496 50 0 JDAALO CC(C)N1C(=O)C(=O)N(C[N@@H+]2CCC[C@@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O ZINC000040149235 569818824 /nfs/dbraw/zinc/81/88/24/569818824.db2.gz ZCZISKGPKJSHSC-IAGOWNOFSA-N 1 2 479.578 1.371 50 0 JDAALO CC(C)N1C(=O)C(=O)N(C[N@H+]2CCC[C@@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1=O ZINC000040149235 569818825 /nfs/dbraw/zinc/81/88/25/569818825.db2.gz ZCZISKGPKJSHSC-IAGOWNOFSA-N 1 2 479.578 1.371 50 0 JDAALO COCCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CC[NH+](C)CC3)Oc3ccccc32)cc1C ZINC000040149773 569819407 /nfs/dbraw/zinc/81/94/07/569819407.db2.gz VXDQHZXECZMYKZ-QHCPKHFHSA-N 1 2 489.594 1.751 50 0 JDAALO O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)NCCC[NH+]3CCOCC3)cc21 ZINC000040450519 569828591 /nfs/dbraw/zinc/82/85/91/569828591.db2.gz LRMWUUDBRMVHTH-UHFFFAOYSA-N 1 2 472.405 1.749 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@H+](C[C@@H](O)COC(C)C)CCO2)cc1 ZINC000105038548 569851393 /nfs/dbraw/zinc/85/13/93/569851393.db2.gz MBYBHZVXMPMGJY-RPWUZVMVSA-N 1 2 463.619 1.256 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@@H+](C[C@@H](O)COC(C)C)CCO2)cc1 ZINC000105038548 569851394 /nfs/dbraw/zinc/85/13/94/569851394.db2.gz MBYBHZVXMPMGJY-RPWUZVMVSA-N 1 2 463.619 1.256 50 0 JDAALO COC[C@H](O)C[N@@H+]1CCO[C@H](CN(CC(C)C)C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000105038022 569851473 /nfs/dbraw/zinc/85/14/73/569851473.db2.gz VYVSDIRRUQUSTP-MOPGFXCFSA-N 1 2 454.564 1.519 50 0 JDAALO COC[C@H](O)C[N@H+]1CCO[C@H](CN(CC(C)C)C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000105038022 569851474 /nfs/dbraw/zinc/85/14/74/569851474.db2.gz VYVSDIRRUQUSTP-MOPGFXCFSA-N 1 2 454.564 1.519 50 0 JDAALO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]12 ZINC000107913791 569857937 /nfs/dbraw/zinc/85/79/37/569857937.db2.gz FWEUDIBXLLHASB-BOCITWAFSA-N 1 2 475.501 1.483 50 0 JDAALO COC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]12 ZINC000107913791 569857938 /nfs/dbraw/zinc/85/79/38/569857938.db2.gz FWEUDIBXLLHASB-BOCITWAFSA-N 1 2 475.501 1.483 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000169678825 569869247 /nfs/dbraw/zinc/86/92/47/569869247.db2.gz XOYCGOBCYONXEU-ISKFKSNPSA-N 1 2 460.546 1.984 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000169678825 569869248 /nfs/dbraw/zinc/86/92/48/569869248.db2.gz XOYCGOBCYONXEU-ISKFKSNPSA-N 1 2 460.546 1.984 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(OC)cc1 ZINC000169678747 569869253 /nfs/dbraw/zinc/86/92/53/569869253.db2.gz RKVAJMYLPLOLGU-IEBWSBKVSA-N 1 2 496.498 1.763 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(OC)cc1 ZINC000169678747 569869254 /nfs/dbraw/zinc/86/92/54/569869254.db2.gz RKVAJMYLPLOLGU-IEBWSBKVSA-N 1 2 496.498 1.763 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COCc2ccccc2)CCO1)C(=O)Cc1ccccc1 ZINC000169680469 569870515 /nfs/dbraw/zinc/87/05/15/569870515.db2.gz GVRJSGUWJQTSTH-JWQCQUIFSA-N 1 2 456.583 1.983 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COCc2ccccc2)CCO1)C(=O)Cc1ccccc1 ZINC000169680469 569870516 /nfs/dbraw/zinc/87/05/16/569870516.db2.gz GVRJSGUWJQTSTH-JWQCQUIFSA-N 1 2 456.583 1.983 50 0 JDAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C[C@@H](C)O1 ZINC000227502525 570040272 /nfs/dbraw/zinc/04/02/72/570040272.db2.gz FKRHWGOEILALKZ-KURKYZTESA-N 1 2 463.542 1.609 50 0 JDAALO COc1ccc(N2C(=O)C[C@H](N3CCC[N@@H+]([C@H]4CC(=O)N(c5ccc(OC)cc5)C4=O)CC3)C2=O)cc1 ZINC000239309703 570050572 /nfs/dbraw/zinc/05/05/72/570050572.db2.gz HTTCOCLRQAUGKU-GOTSBHOMSA-N 1 2 506.559 1.676 50 0 JDAALO COc1ccc(N2C(=O)C[C@H](N3CCC[N@H+]([C@H]4CC(=O)N(c5ccc(OC)cc5)C4=O)CC3)C2=O)cc1 ZINC000239309703 570050575 /nfs/dbraw/zinc/05/05/75/570050575.db2.gz HTTCOCLRQAUGKU-GOTSBHOMSA-N 1 2 506.559 1.676 50 0 JDAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NCc1cccnc1 ZINC000244969082 570054426 /nfs/dbraw/zinc/05/44/26/570054426.db2.gz GXKDKMLQUHVGEF-UHFFFAOYSA-N 1 2 457.534 1.765 50 0 JDAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NCCCN1CCCC1=O ZINC000244986161 570054468 /nfs/dbraw/zinc/05/44/68/570054468.db2.gz JIKZNAZKSOWORM-UHFFFAOYSA-N 1 2 491.592 1.182 50 0 JDAALO O=C(C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NCCCN1CCCC1=O ZINC000244986161 570054470 /nfs/dbraw/zinc/05/44/70/570054470.db2.gz JIKZNAZKSOWORM-UHFFFAOYSA-N 1 2 491.592 1.182 50 0 JDAALO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)[N@H+](CC=C(C)C)C2)c1C(=O)OC ZINC000299795650 570177128 /nfs/dbraw/zinc/17/71/28/570177128.db2.gz NAPXMBBUINPCKP-OALUTQOASA-N 1 2 487.532 1.931 50 0 JDAALO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)[N@@H+](CC=C(C)C)C2)c1C(=O)OC ZINC000299795650 570177130 /nfs/dbraw/zinc/17/71/30/570177130.db2.gz NAPXMBBUINPCKP-OALUTQOASA-N 1 2 487.532 1.931 50 0 JDAALO CCOC(=O)N1CCN(C(=O)c2cn(CC)c3cc(N4CC[NH+](C)CC4)c(F)cc3c2=O)CC1 ZINC000001297653 194081973 /nfs/dbraw/zinc/08/19/73/194081973.db2.gz JKBADPRFTVXVSS-UHFFFAOYSA-N 1 2 473.549 1.827 50 0 JDAALO Cn1c(N2CCN(c3cccc[nH+]3)CC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C ZINC000002306870 194159540 /nfs/dbraw/zinc/15/95/40/194159540.db2.gz DHXMCMNHAJNGDQ-UHFFFAOYSA-N 1 2 465.945 1.857 50 0 JDAALO COc1ccc(C[N@H+](C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c(OC)c1 ZINC000003586145 194339368 /nfs/dbraw/zinc/33/93/68/194339368.db2.gz MCUDHHDNGUIPQR-UHFFFAOYSA-N 1 2 452.511 1.509 50 0 JDAALO COc1ccc(C[N@@H+](C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c(OC)c1 ZINC000003586145 194339371 /nfs/dbraw/zinc/33/93/71/194339371.db2.gz MCUDHHDNGUIPQR-UHFFFAOYSA-N 1 2 452.511 1.509 50 0 JDAALO O=C1C[C@@H](N2CCSCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH+]3CCSCC3)C2=O)cc1 ZINC000004163390 194381966 /nfs/dbraw/zinc/38/19/66/194381966.db2.gz JODWYKFIWVTCIM-QZTJIDSGSA-N 1 2 474.608 1.048 50 0 JDAALO Cn1c2nc(C[NH+]3CCC(Cc4ccccc4)CC3)n(CCN3CCOCC3)c2c(=O)n(C)c1=O ZINC000004037707 194371816 /nfs/dbraw/zinc/37/18/16/194371816.db2.gz STUUZSNCAIFGST-UHFFFAOYSA-N 1 2 480.613 1.221 50 0 JDAALO O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000012602690 195047906 /nfs/dbraw/zinc/04/79/06/195047906.db2.gz WZFIXSFYWGJTKD-UHFFFAOYSA-N 1 2 453.568 1.587 50 0 JDAALO O=C(C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000012639652 195069643 /nfs/dbraw/zinc/06/96/43/195069643.db2.gz DZRHHCPOMSDQKC-UHFFFAOYSA-N 1 2 463.991 1.875 50 0 JDAALO O=c1cc(C[NH+]2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cn3)CC2)nc2sccn21 ZINC000012676690 195082629 /nfs/dbraw/zinc/08/26/29/195082629.db2.gz OOVLXKKZOGMZGT-UHFFFAOYSA-N 1 2 474.612 1.648 50 0 JDAALO COc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000012892163 195173523 /nfs/dbraw/zinc/17/35/23/195173523.db2.gz MPNQXOFWKSIGOW-FQEVSTJZSA-N 1 2 489.594 1.949 50 0 JDAALO COc1ccc(CCn2c(=O)[nH]c3cc(C(=O)NCC[NH+]4CCOCC4)ccc3c2=O)cc1OC ZINC000020616886 195188750 /nfs/dbraw/zinc/18/87/50/195188750.db2.gz NQSVXRLGEKKMKO-UHFFFAOYSA-N 1 2 482.537 1.012 50 0 JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCOCC4)cc1)[N@H+](C)CC3)OCO2 ZINC000020758569 195216940 /nfs/dbraw/zinc/21/69/40/195216940.db2.gz SMNYEZHJSZDGSY-FQEVSTJZSA-N 1 2 478.509 1.449 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCOCC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000020758569 195216942 /nfs/dbraw/zinc/21/69/42/195216942.db2.gz SMNYEZHJSZDGSY-FQEVSTJZSA-N 1 2 478.509 1.449 50 0 biogenic JDAALO COc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)NS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000020766030 195221253 /nfs/dbraw/zinc/22/12/53/195221253.db2.gz CMSMDSSGHBCUKH-JOCHJYFZSA-N 1 2 477.583 1.562 50 0 JDAALO Cc1[nH]c2ccccc2c1CC(=O)N1CCC([C@]2(C)NC(=O)N(CC[NH+]3CCOCC3)C2=O)CC1 ZINC000020913836 195246132 /nfs/dbraw/zinc/24/61/32/195246132.db2.gz UDNQLPVXVYVRAL-SANMLTNESA-N 1 2 481.597 1.900 50 0 JDAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cccc(C)n1)CC2 ZINC000020917703 195246637 /nfs/dbraw/zinc/24/66/37/195246637.db2.gz URCJVVCMQMQFDN-HXUWFJFHSA-N 1 2 468.554 1.786 50 0 JDAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cccc(C)n1)CC2 ZINC000020917703 195246639 /nfs/dbraw/zinc/24/66/39/195246639.db2.gz URCJVVCMQMQFDN-HXUWFJFHSA-N 1 2 468.554 1.786 50 0 JDAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3cnc4onc(C)c4c3=O)CC2)c(OC)c1OC ZINC000020941861 195255906 /nfs/dbraw/zinc/25/59/06/195255906.db2.gz RDKQBGLYGDPNKF-UHFFFAOYSA-N 1 2 457.487 1.063 50 0 JDAALO O=C([C@H]1COc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2O1)N1CCOCC1 ZINC000020989739 195261703 /nfs/dbraw/zinc/26/17/03/195261703.db2.gz NZNWEPJNZYKNAM-HSZRJFAPSA-N 1 2 487.578 1.192 50 0 JDAALO O=C([C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021026487 195268984 /nfs/dbraw/zinc/26/89/84/195268984.db2.gz GHEHQNIXYDWXPC-SFHVURJKSA-N 1 2 498.609 1.954 50 0 JDAALO O=C([C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021527779 195305970 /nfs/dbraw/zinc/30/59/70/195305970.db2.gz XPNNNHGMTCDAJD-HXUWFJFHSA-N 1 2 478.615 1.502 50 0 JDAALO O=C([C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021940557 195338891 /nfs/dbraw/zinc/33/88/91/195338891.db2.gz QRGCFGQOVVWPNW-IBGZPJMESA-N 1 2 471.535 1.439 50 0 JDAALO O=C1COc2ccc(S(=O)(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc2N1 ZINC000057990402 195361098 /nfs/dbraw/zinc/36/10/98/195361098.db2.gz WMDNTKZEWJPQMQ-UHFFFAOYSA-N 1 2 450.948 1.771 50 0 JDAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000057999670 195361669 /nfs/dbraw/zinc/36/16/69/195361669.db2.gz UOFJYRPBAYPMBF-GOSISDBHSA-N 1 2 474.583 1.562 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCN(c4ccc(O)cc4)CC3)CC2)cc1 ZINC000058137350 195366266 /nfs/dbraw/zinc/36/62/66/195366266.db2.gz AYALMODMVJOKIJ-UHFFFAOYSA-N 1 2 458.584 1.356 50 0 JDAALO C[C@H]1c2cccn2CC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000058173802 195371433 /nfs/dbraw/zinc/37/14/33/195371433.db2.gz BGAMSKYGIODVEQ-SFHVURJKSA-N 1 2 474.583 1.559 50 0 JDAALO C[C@H]1c2cccn2CC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000058173802 195371435 /nfs/dbraw/zinc/37/14/35/195371435.db2.gz BGAMSKYGIODVEQ-SFHVURJKSA-N 1 2 474.583 1.559 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)N1c2ccccc2OC[C@@H]1c1ccccc1 ZINC000096316486 130059180 /nfs/dbraw/zinc/05/91/80/130059180.db2.gz KHTQZVMGCUDZGA-HSZRJFAPSA-N 1 2 464.566 1.630 50 0 JDAALO CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000021650463 519701934 /nfs/dbraw/zinc/70/19/34/519701934.db2.gz LCTMZTQFRXKIIK-UHFFFAOYSA-N 1 2 454.575 1.804 50 0 JDAALO CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)CC1 ZINC000012522167 520565704 /nfs/dbraw/zinc/56/57/04/520565704.db2.gz NOEVQUTYFZCCHY-MRXNPFEDSA-N 1 2 484.644 1.300 50 0 JDAALO CCOc1cc(/C=C2/SC(=N)N(c3nonc3N)C2=O)ccc1OCC[NH+]1CCOCC1 ZINC000012411578 520625307 /nfs/dbraw/zinc/62/53/07/520625307.db2.gz GHNKMKWEKXBOFY-YFWALFPESA-N 1 2 460.516 1.817 50 0 JDAALO CCOC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000033033306 520743904 /nfs/dbraw/zinc/74/39/04/520743904.db2.gz ADVUXXJXUAOXJT-UHFFFAOYSA-N 1 2 466.585 1.594 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCc1c[nH+]c[nH]1)C(=O)[C@@H]1CCCCN21 ZINC000064966497 520811732 /nfs/dbraw/zinc/81/17/32/520811732.db2.gz KVMCFDLDXCJAKV-FQEVSTJZSA-N 1 2 488.614 1.505 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCc1c[nH]c[nH+]1)C(=O)[C@@H]1CCCCN21 ZINC000064966497 520811739 /nfs/dbraw/zinc/81/17/39/520811739.db2.gz KVMCFDLDXCJAKV-FQEVSTJZSA-N 1 2 488.614 1.505 50 0 JDAALO CCOC(=O)N1CCN(c2c(=O)c(=O)c2NCC[NH+]2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000020379234 520961140 /nfs/dbraw/zinc/96/11/40/520961140.db2.gz JVHAHNICZYEIQD-UHFFFAOYSA-N 1 2 475.977 1.449 50 0 JDAALO CCOC(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCn3cc[nH+]c3)C2=O)C1 ZINC000012217965 521105034 /nfs/dbraw/zinc/10/50/34/521105034.db2.gz HKRJUDYRTRXNKT-KBMIEXCESA-N 1 2 466.538 1.772 50 0 JDAALO CCOC(=O)[C@H]1CCCCN1C(=O)COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1 ZINC000014988246 521282615 /nfs/dbraw/zinc/28/26/15/521282615.db2.gz DGKTYVUKUYIUOY-GOSISDBHSA-N 1 2 454.531 1.521 50 0 JDAALO CCC[N@@H+](Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1)C[C@H](O)CN1CCOCC1 ZINC000036207270 521693971 /nfs/dbraw/zinc/69/39/71/521693971.db2.gz QTUWUMJPSBZFPJ-OAHLLOKOSA-N 1 2 452.577 1.375 50 0 JDAALO CCC[N@H+](Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1)C[C@H](O)CN1CCOCC1 ZINC000036207270 521693973 /nfs/dbraw/zinc/69/39/73/521693973.db2.gz QTUWUMJPSBZFPJ-OAHLLOKOSA-N 1 2 452.577 1.375 50 0 JDAALO CCCN(Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1)C[C@H](O)C[NH+]1CCOCC1 ZINC000036207270 521693977 /nfs/dbraw/zinc/69/39/77/521693977.db2.gz QTUWUMJPSBZFPJ-OAHLLOKOSA-N 1 2 452.577 1.375 50 0 JDAALO COC(=O)c1c(OCC[NH+]2CCOCC2)cc(=O)n2c1CCN(C(=O)Cc1cccc(C)c1)CC2 ZINC000020454860 521778560 /nfs/dbraw/zinc/77/85/60/521778560.db2.gz UWUVNVZFJXYVQH-UHFFFAOYSA-N 1 2 483.565 1.282 50 0 JDAALO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)[N@H+](Cc3ccoc3)C2)c1C(=O)OC ZINC000014972351 522400774 /nfs/dbraw/zinc/40/07/74/522400774.db2.gz ROHMIYKSJVTVIX-OALUTQOASA-N 1 2 499.499 1.758 50 0 JDAALO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)[N@@H+](Cc3ccoc3)C2)c1C(=O)OC ZINC000014972351 522400778 /nfs/dbraw/zinc/40/07/78/522400778.db2.gz ROHMIYKSJVTVIX-OALUTQOASA-N 1 2 499.499 1.758 50 0 JDAALO COc1ccc(-c2nnc(SCC(=O)N3CC[NH+](CCOc4ccccc4)CC3)n2N)cc1 ZINC000022743189 523257619 /nfs/dbraw/zinc/25/76/19/523257619.db2.gz PLVHTDWGDDQHSS-UHFFFAOYSA-N 1 2 468.583 1.983 50 0 JDAALO CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)c1 ZINC000064957983 523564798 /nfs/dbraw/zinc/56/47/98/523564798.db2.gz NDNKZEWWUOCOCY-LJQANCHMSA-N 1 2 489.598 1.377 50 0 JDAALO COCC[N@@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@@H](O)COc1ccccc1 ZINC000036207500 523776533 /nfs/dbraw/zinc/77/65/33/523776533.db2.gz PRFWWUMUTGJACT-OAHLLOKOSA-N 1 2 461.540 1.968 50 0 JDAALO COCC[N@H+](Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C[C@@H](O)COc1ccccc1 ZINC000036207500 523776536 /nfs/dbraw/zinc/77/65/36/523776536.db2.gz PRFWWUMUTGJACT-OAHLLOKOSA-N 1 2 461.540 1.968 50 0 JDAALO COc1ccc(CC(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 ZINC000018233615 523904655 /nfs/dbraw/zinc/90/46/55/523904655.db2.gz GUNILAYPZAYZOS-HSZRJFAPSA-N 1 2 484.578 1.898 50 0 JDAALO CN1CC[NH+]([C@@H](CNC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2cccs2)CC1 ZINC000048324741 523918869 /nfs/dbraw/zinc/91/88/69/523918869.db2.gz SACNHRWNTBFGJQ-YADARESESA-N 1 2 467.595 1.546 50 0 JDAALO COc1ccccc1-n1cc(C[N@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OC)C2)cn1 ZINC000014744663 524304036 /nfs/dbraw/zinc/30/40/36/524304036.db2.gz RBDHRNPEMDKZIX-FQEVSTJZSA-N 1 2 455.559 1.553 50 0 JDAALO COc1ccccc1-n1cc(C[N@@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OC)C2)cn1 ZINC000014744663 524304043 /nfs/dbraw/zinc/30/40/43/524304043.db2.gz RBDHRNPEMDKZIX-FQEVSTJZSA-N 1 2 455.559 1.553 50 0 JDAALO COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1 ZINC000020059902 524448351 /nfs/dbraw/zinc/44/83/51/524448351.db2.gz RFAXPKBUPHOIHE-INIZCTEOSA-N 1 2 454.531 1.025 50 0 JDAALO COc1ccc(OC)c(CC(=O)N2CCC([C@]3(C)NC(=O)N(CC[NH+]4CCOCC4)C3=O)CC2)c1 ZINC000014990170 524811800 /nfs/dbraw/zinc/81/18/00/524811800.db2.gz XTZSUMICBVQZJX-VWLOTQADSA-N 1 2 488.585 1.128 50 0 JDAALO Cc1ccc(NC(=O)CN2CC[NH+](Cc3ccsc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000022781974 525054002 /nfs/dbraw/zinc/05/40/02/525054002.db2.gz PGBJJCHCCDBVEG-UHFFFAOYSA-N 1 2 478.640 1.834 50 0 JDAALO Cc1cc(N2CCN(C(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)CC2)nc(C(C)C)[nH+]1 ZINC000016103332 525075800 /nfs/dbraw/zinc/07/58/00/525075800.db2.gz UYJYQEDCYMMRPD-INIZCTEOSA-N 1 2 456.572 1.684 50 0 JDAALO Cc1ccccc1Cn1c(=O)c(C(=O)NCC[NH+]2CCOCC2)nn(-c2ccc(C(C)C)cc2)c1=O ZINC000036087998 525207592 /nfs/dbraw/zinc/20/75/92/525207592.db2.gz FACRFDQUMKJSSK-UHFFFAOYSA-N 1 2 491.592 1.936 50 0 JDAALO C[C@]1(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020454429 525238936 /nfs/dbraw/zinc/23/89/36/525238936.db2.gz PPJIRECFTWIEOP-HSZRJFAPSA-N 1 2 480.968 1.903 50 0 JDAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)C1 ZINC000022797953 525374218 /nfs/dbraw/zinc/37/42/18/525374218.db2.gz SELXYAURWPPMHH-HDICACEKSA-N 1 2 474.009 1.981 50 0 JDAALO Cc1ccc(S(=O)(=O)c2cnc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)nc2N)cc1C ZINC000033301923 525631305 /nfs/dbraw/zinc/63/13/05/525631305.db2.gz FBSHLHGGHYHNST-UHFFFAOYSA-N 1 2 472.615 1.819 50 0 JDAALO Cc1ccc(S(=O)(=O)c2cnc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)nc2N)cc1 ZINC000033301840 525631448 /nfs/dbraw/zinc/63/14/48/525631448.db2.gz SJHHEPOIHRUEGJ-UHFFFAOYSA-N 1 2 458.588 1.510 50 0 JDAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022928714 525902869 /nfs/dbraw/zinc/90/28/69/525902869.db2.gz ONGFRRSNSKWQEA-DEOSSOPVSA-N 1 2 465.510 1.031 50 0 JDAALO Cc1ccc(-n2nc3c(c2-n2cccc2)c(=O)n(CC(=O)NCC[NH+]2CCOCC2)nc3C)cc1 ZINC000033058044 525930539 /nfs/dbraw/zinc/93/05/39/525930539.db2.gz SVIYYAQHBCNVPH-UHFFFAOYSA-N 1 2 475.553 1.438 50 0 JDAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CC[NH+]([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000023254044 526083144 /nfs/dbraw/zinc/08/31/44/526083144.db2.gz WKDJJUBPLXCEHT-QZTJIDSGSA-N 1 2 496.564 1.471 50 0 JDAALO C[C@H](C(=O)Nc1ccc(Br)cc1F)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022804610 526132845 /nfs/dbraw/zinc/13/28/45/526132845.db2.gz DXHQOUOVKIKEHS-CQSZACIVSA-N 1 2 457.344 1.392 50 0 JDAALO C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022792023 526174589 /nfs/dbraw/zinc/17/45/89/526174589.db2.gz LTIMATCGUAFIAO-MRXNPFEDSA-N 1 2 461.632 1.683 50 0 JDAALO Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c1)NC(=O)CCC2=O ZINC000033276571 526310434 /nfs/dbraw/zinc/31/04/34/526310434.db2.gz KQESHCYBTHTIJC-UHFFFAOYSA-N 1 2 451.936 1.821 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)cc1 ZINC000035457953 526320679 /nfs/dbraw/zinc/32/06/79/526320679.db2.gz AZLYNXMUKUVZRH-HSZRJFAPSA-N 1 2 462.550 1.900 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1cccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)c1 ZINC000035458480 526321008 /nfs/dbraw/zinc/32/10/08/526321008.db2.gz RFRAQFRXAOTGKH-QHCPKHFHSA-N 1 2 462.550 1.900 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 ZINC000033053173 526321300 /nfs/dbraw/zinc/32/13/00/526321300.db2.gz VRYDGTROXOOMQF-UHFFFAOYSA-N 1 2 464.632 1.914 50 0 JDAALO O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N1CCN(c2nc3cccnc3s2)CC1 ZINC000035504997 526379211 /nfs/dbraw/zinc/37/92/11/526379211.db2.gz RMRXBAJLWNFPGE-UHFFFAOYSA-N 1 2 465.583 1.864 50 0 JDAALO O=C(CNC(=O)c1ccc2c(c1)OCO2)OCC(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000045868108 526859006 /nfs/dbraw/zinc/85/90/06/526859006.db2.gz JTDHMHJTAQNSQD-UHFFFAOYSA-N 1 2 457.458 1.172 50 0 JDAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000015972452 527088925 /nfs/dbraw/zinc/08/89/25/527088925.db2.gz QXYVMUHKWBRZGT-FLGLUGIDSA-N 1 2 460.328 1.855 50 0 JDAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]1[C@@H]1CCC[N@H+]12 ZINC000015972452 527088930 /nfs/dbraw/zinc/08/89/30/527088930.db2.gz QXYVMUHKWBRZGT-FLGLUGIDSA-N 1 2 460.328 1.855 50 0 JDAALO Cn1c2c(c(=O)n(C)c1=O)[C@](O)(c1ccc(Br)cc1)[NH+]=C1N(N)c3ccccc3N1C2 ZINC000012324885 527090859 /nfs/dbraw/zinc/09/08/59/527090859.db2.gz BGLJDBHDKHMUBS-OAQYLSRUSA-N 1 2 483.326 1.110 50 0 JDAALO Cn1c2c(c(=O)n(C)c1=O)[C@@](O)(c1ccc(Br)cc1)[NH+]=C1N(N)c3ccccc3N1C2 ZINC000012324886 527090955 /nfs/dbraw/zinc/09/09/55/527090955.db2.gz BGLJDBHDKHMUBS-NRFANRHFSA-N 1 2 483.326 1.110 50 0 JDAALO Cn1cc(CCNC(=O)c2cc(-c3ccccc3)cc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cn1 ZINC000014743893 527193024 /nfs/dbraw/zinc/19/30/24/527193024.db2.gz QEIFBQFWGSJWOL-UHFFFAOYSA-N 1 2 467.595 1.996 50 0 JDAALO Cn1cc[nH+]c1[C@H](NC(=O)CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)c1ccc(Cl)cc1 ZINC000012520649 527463247 /nfs/dbraw/zinc/46/32/47/527463247.db2.gz REDGLDFJXCDWMG-PSBWJHGTSA-N 1 2 479.990 1.687 50 0 JDAALO Cn1cnc2c(C(=O)NCC[NH+]3CCN(c4ccccc4)CC3)nn(-c3ccccc3)c2c1=O ZINC000064998249 527492815 /nfs/dbraw/zinc/49/28/15/527492815.db2.gz RGGKCNLNOZRJER-UHFFFAOYSA-N 1 2 457.538 1.671 50 0 JDAALO Cn1ncc2c1ncnc2N1CC[NH+](CC(=O)NC(=O)Nc2ccc(Br)cc2)CC1 ZINC000014856660 527587513 /nfs/dbraw/zinc/58/75/13/527587513.db2.gz ZJAGBOKFHQAVCN-UHFFFAOYSA-N 1 2 473.335 1.596 50 0 JDAALO O=C(NCCC[NH+]1CCOCC1)[C@@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O ZINC000012468516 527671303 /nfs/dbraw/zinc/67/13/03/527671303.db2.gz CWKJVZNRBRJYTN-LJQANCHMSA-N 1 2 462.344 1.873 50 0 JDAALO O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000002688616 554284541 /nfs/dbraw/zinc/28/45/41/554284541.db2.gz XWYPWHYWDQRTQZ-MSOLQXFVSA-N 1 2 457.581 1.724 50 0 JDAALO CN(CC(=O)N1CCN(c2cccc[nH+]2)CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000006574646 554552055 /nfs/dbraw/zinc/55/20/55/554552055.db2.gz PWYVBWJRCHOTRC-UHFFFAOYSA-N 1 2 453.362 1.813 50 0 JDAALO CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3cccc[nH+]3)CC1)cn2C ZINC000006577227 554552577 /nfs/dbraw/zinc/55/25/77/554552577.db2.gz DEGLPOXLIHMSOK-UHFFFAOYSA-N 1 2 455.540 1.146 50 0 JDAALO CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCCCn4cc[nH+]c4)CC3=O)cc2)CC1 ZINC000009095664 554893735 /nfs/dbraw/zinc/89/37/35/554893735.db2.gz OTWKFNBVCVHEGH-IBGZPJMESA-N 1 2 473.599 1.863 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000009223094 554993081 /nfs/dbraw/zinc/99/30/81/554993081.db2.gz DGGAYGAVZVPFLH-QGZVFWFLSA-N 1 2 457.556 1.942 50 0 JDAALO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000009376698 555137515 /nfs/dbraw/zinc/13/75/15/555137515.db2.gz JPJISUXIPSVCJF-MRXNPFEDSA-N 1 2 471.583 1.361 50 0 JDAALO CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N3CCN(c4cccc[nH+]4)CC3)cc2C[C@@H]1C ZINC000009396902 555159293 /nfs/dbraw/zinc/15/92/93/555159293.db2.gz NKYQGUITAOXMCP-KRWDZBQOSA-N 1 2 471.583 1.348 50 0 JDAALO CCn1cc(C(=O)N[C@H](C(=O)NCCCn2cc[nH+]c2)C(C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000009410896 555177856 /nfs/dbraw/zinc/17/78/56/555177856.db2.gz LIAONMVKGCSVPL-NRFANRHFSA-N 1 2 467.526 1.908 50 0 JDAALO O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009524589 555319080 /nfs/dbraw/zinc/31/90/80/555319080.db2.gz XWYPWHYWDQRTQZ-ROUUACIJSA-N 1 2 457.581 1.724 50 0 JDAALO O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009524591 555319100 /nfs/dbraw/zinc/31/91/00/555319100.db2.gz XWYPWHYWDQRTQZ-ZWKOTPCHSA-N 1 2 457.581 1.724 50 0 JDAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Cc1ccsc1 ZINC000009535101 555329244 /nfs/dbraw/zinc/32/92/44/555329244.db2.gz LJEMKEVMODUDMU-UHFFFAOYSA-N 1 2 465.597 1.874 50 0 JDAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Cc1ccsc1 ZINC000009535101 555329245 /nfs/dbraw/zinc/32/92/45/555329245.db2.gz LJEMKEVMODUDMU-UHFFFAOYSA-N 1 2 465.597 1.874 50 0 JDAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000013165232 555368571 /nfs/dbraw/zinc/36/85/71/555368571.db2.gz XWPZFMNYSTUQIJ-UHFFFAOYSA-N 1 2 486.660 1.082 50 0 JDAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000013165232 555368574 /nfs/dbraw/zinc/36/85/74/555368574.db2.gz XWPZFMNYSTUQIJ-UHFFFAOYSA-N 1 2 486.660 1.082 50 0 JDAALO COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc(OC)c(OC)c2)cc1 ZINC000013371724 555392529 /nfs/dbraw/zinc/39/25/29/555392529.db2.gz ZHOLMJVVANUTMJ-PXNSSMCTSA-N 1 2 455.554 1.442 50 0 JDAALO CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc3c(c2)OCO3)cc1 ZINC000013372047 555392708 /nfs/dbraw/zinc/39/27/08/555392708.db2.gz CMUJUHXGMINAFY-PXNSSMCTSA-N 1 2 453.538 1.543 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+]1CCC[C@H]1c1cccn1C ZINC000009683679 555412110 /nfs/dbraw/zinc/41/21/10/555412110.db2.gz HRQVFPRTEFAOLV-FQEVSTJZSA-N 1 2 462.572 1.830 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+]1CCC[C@H]1c1cccn1C ZINC000009683679 555412112 /nfs/dbraw/zinc/41/21/12/555412112.db2.gz HRQVFPRTEFAOLV-FQEVSTJZSA-N 1 2 462.572 1.830 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1cccn1C ZINC000009683682 555412120 /nfs/dbraw/zinc/41/21/20/555412120.db2.gz HRQVFPRTEFAOLV-HXUWFJFHSA-N 1 2 462.572 1.830 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+]1CCC[C@@H]1c1cccn1C ZINC000009683682 555412121 /nfs/dbraw/zinc/41/21/21/555412121.db2.gz HRQVFPRTEFAOLV-HXUWFJFHSA-N 1 2 462.572 1.830 50 0 JDAALO CC(C)CCn1c(C[N@@H+]2CCC[C@@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009731474 555468394 /nfs/dbraw/zinc/46/83/94/555468394.db2.gz ISHQLNCXKDDYAM-GOSISDBHSA-N 1 2 452.559 1.678 50 0 JDAALO CC(C)CCn1c(C[N@H+]2CCC[C@@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009731474 555468396 /nfs/dbraw/zinc/46/83/96/555468396.db2.gz ISHQLNCXKDDYAM-GOSISDBHSA-N 1 2 452.559 1.678 50 0 JDAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000009741788 555473102 /nfs/dbraw/zinc/47/31/02/555473102.db2.gz HYXUASSFKPCNES-UHFFFAOYSA-N 1 2 467.595 1.896 50 0 JDAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000009741788 555473107 /nfs/dbraw/zinc/47/31/07/555473107.db2.gz HYXUASSFKPCNES-UHFFFAOYSA-N 1 2 467.595 1.896 50 0 JDAALO CCn1cc(C(=O)N[C@H](CC(C)C)C(=O)NCCc2c[nH+]c[nH]2)c(=O)c2cc3c(cc21)OCO3 ZINC000013551874 555492296 /nfs/dbraw/zinc/49/22/96/555492296.db2.gz BREJNBMKPBXERM-GOSISDBHSA-N 1 2 467.526 1.977 50 0 JDAALO CCn1cc(C(=O)N[C@H](CC(C)C)C(=O)NCCc2c[nH]c[nH+]2)c(=O)c2cc3c(cc21)OCO3 ZINC000013551874 555492299 /nfs/dbraw/zinc/49/22/99/555492299.db2.gz BREJNBMKPBXERM-GOSISDBHSA-N 1 2 467.526 1.977 50 0 JDAALO Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCC[NH+]1CCOCC1 ZINC000013567065 555503957 /nfs/dbraw/zinc/50/39/57/555503957.db2.gz VSRUWTYCHZEXBV-UHFFFAOYSA-N 1 2 473.595 1.964 50 0 JDAALO Cc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CC[NH+](CCO)CC4)c3)nn12 ZINC000019874181 555524296 /nfs/dbraw/zinc/52/42/96/555524296.db2.gz YPZSHIURJOTAPW-UHFFFAOYSA-N 1 2 466.567 1.860 50 0 JDAALO O[C@H](COc1ccc(-c2ccc(OC[C@@H](O)C[NH+]3CCOCC3)cc2)cc1)CN1CCOCC1 ZINC000019882319 555527414 /nfs/dbraw/zinc/52/74/14/555527414.db2.gz ZUKCWYCTTFAQNZ-ZEQRLZLVSA-N 1 2 472.582 1.497 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 ZINC000009829372 555527581 /nfs/dbraw/zinc/52/75/81/555527581.db2.gz UTYICVHJAHOQHK-NRFANRHFSA-N 1 2 468.533 1.801 50 0 JDAALO O=C(C1=NNC(=O)CC1)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000019884031 555528098 /nfs/dbraw/zinc/52/80/98/555528098.db2.gz VHBKOUDQBAIJSD-XBGMYJNYSA-N 1 2 463.582 1.739 50 0 JDAALO CC(=O)OCC[NH+]1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 ZINC000019911590 555537692 /nfs/dbraw/zinc/53/76/92/555537692.db2.gz AZRZUITVQMHZME-UHFFFAOYSA-N 1 2 464.522 1.189 50 0 JDAALO CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](C)CC2)c(=O)c2cc3c(cc21)OCO3 ZINC000013628080 555539953 /nfs/dbraw/zinc/53/99/53/555539953.db2.gz OOMOQKHRKYGSJO-NRFANRHFSA-N 1 2 490.560 1.865 50 0 JDAALO CC(=O)c1ccc(NC(=O)[C@H]2C=C([O-])NC(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)=[NH+]2)cc1 ZINC000019928732 555544402 /nfs/dbraw/zinc/54/44/02/555544402.db2.gz FNBMIIXZXSJDTP-HXUWFJFHSA-N 1 2 477.521 1.619 50 0 JDAALO COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000013636448 555545418 /nfs/dbraw/zinc/54/54/18/555545418.db2.gz SIJUSESDKZWDED-JOCHJYFZSA-N 1 2 499.999 1.826 50 0 JDAALO COc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(Cl)cc2)cc1 ZINC000019943740 555561973 /nfs/dbraw/zinc/56/19/73/555561973.db2.gz FTKWBAFAZNOODV-UHFFFAOYSA-N 1 2 467.975 1.992 50 0 JDAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1 ZINC000013692102 555586532 /nfs/dbraw/zinc/58/65/32/555586532.db2.gz QNWVIMDBUDFHHX-NRFANRHFSA-N 1 2 469.973 1.818 50 0 JDAALO CCOc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013726477 555600579 /nfs/dbraw/zinc/60/05/79/555600579.db2.gz FXQOLRZUVNUUFJ-MRXNPFEDSA-N 1 2 494.595 1.304 50 0 JDAALO Cn1c2nc3n(cc(-c4ccccc4)n3-c3ccc([NH+](C)C)cc3)c2c(=O)n(CC(N)=O)c1=O ZINC000013729695 555602447 /nfs/dbraw/zinc/60/24/47/555602447.db2.gz FJPRLGIXVCAXDO-UHFFFAOYSA-N 1 2 457.494 1.357 50 0 JDAALO Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4cccc(Cl)c4)CC3)C2)cn1 ZINC000020045267 555616251 /nfs/dbraw/zinc/61/62/51/555616251.db2.gz OVTVJNSQXYZFGM-SFHVURJKSA-N 1 2 466.007 1.819 50 0 JDAALO Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4cccc(Cl)c4)CC3)C2)cn1 ZINC000020045263 555616284 /nfs/dbraw/zinc/61/62/84/555616284.db2.gz OVTVJNSQXYZFGM-GOSISDBHSA-N 1 2 466.007 1.819 50 0 JDAALO Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2)cn1 ZINC000020045178 555616288 /nfs/dbraw/zinc/61/62/88/555616288.db2.gz WQFQGXNYNKSQHD-SFHVURJKSA-N 1 2 466.007 1.819 50 0 JDAALO CCCNS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020102514 555634645 /nfs/dbraw/zinc/63/46/45/555634645.db2.gz HMDMHDIQJYYRER-UHFFFAOYSA-N 1 2 475.567 1.827 50 0 JDAALO O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020116627 555654238 /nfs/dbraw/zinc/65/42/38/555654238.db2.gz FYOOLHQRAKYPAN-UHFFFAOYSA-N 1 2 470.551 1.995 50 0 JDAALO O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020130755 555656281 /nfs/dbraw/zinc/65/62/81/555656281.db2.gz YUPYBGWUVBWDRC-UHFFFAOYSA-N 1 2 476.533 1.581 50 0 JDAALO CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCCC3)cc1 ZINC000010255169 555663050 /nfs/dbraw/zinc/66/30/50/555663050.db2.gz QIGYSSOWMGKTGX-UHFFFAOYSA-N 1 2 470.599 1.695 50 0 JDAALO NC(=O)Cn1c(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc2ccccc2c1=O ZINC000014022863 555674020 /nfs/dbraw/zinc/67/40/20/555674020.db2.gz YBNUITBQAFOKMV-UHFFFAOYSA-N 1 2 463.494 1.461 50 0 JDAALO CCn1cc(C(=O)NCCC[NH+]2CCOCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000020240359 555735122 /nfs/dbraw/zinc/73/51/22/555735122.db2.gz BIDSTFRLZGOJNE-UHFFFAOYSA-N 1 2 476.599 1.258 50 0 JDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000014227842 555735682 /nfs/dbraw/zinc/73/56/82/555735682.db2.gz ZHSNXRSTGOFJJS-FQEVSTJZSA-N 1 2 451.523 1.959 50 0 JDAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COCc3ccc(OC)cc3)CC2)cc1 ZINC000014247110 555750582 /nfs/dbraw/zinc/75/05/82/555750582.db2.gz ZTALUDULTLSPPG-FQEVSTJZSA-N 1 2 464.584 1.978 50 0 JDAALO O=C(C[NH+]1CCN(c2cnccn2)CC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000014248361 555751596 /nfs/dbraw/zinc/75/15/96/555751596.db2.gz FFRNCQAJKLDQRL-UHFFFAOYSA-N 1 2 480.594 1.285 50 0 JDAALO Cc1ccc(NC(=O)C[NH+]2CCC(NS(C)(=O)=O)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000011103551 555759597 /nfs/dbraw/zinc/75/95/97/555759597.db2.gz TXBKOXCNSLYMBG-UHFFFAOYSA-N 1 2 472.633 1.122 50 0 JDAALO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc(OC)ccc1F)CC2 ZINC000020295606 555763774 /nfs/dbraw/zinc/76/37/74/555763774.db2.gz GTJOKSJPPKJGLY-INIZCTEOSA-N 1 2 487.528 1.698 50 0 JDAALO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@@H+](Cc1cc(OC)ccc1F)CC2 ZINC000020295606 555763778 /nfs/dbraw/zinc/76/37/78/555763778.db2.gz GTJOKSJPPKJGLY-INIZCTEOSA-N 1 2 487.528 1.698 50 0 JDAALO CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020351839 555780290 /nfs/dbraw/zinc/78/02/90/555780290.db2.gz PYEJVZWJONWZIJ-UHFFFAOYSA-N 1 2 459.568 1.564 50 0 JDAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020356422 555786336 /nfs/dbraw/zinc/78/63/36/555786336.db2.gz KEADMFSNEQWUNY-FQEVSTJZSA-N 1 2 485.537 1.374 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)nc2)CC1 ZINC000014328514 555794686 /nfs/dbraw/zinc/79/46/86/555794686.db2.gz QACCLQMYPCZXCU-UHFFFAOYSA-N 1 2 486.594 1.888 50 0 JDAALO O=C(COc1ccccc1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1 ZINC000011666005 555795681 /nfs/dbraw/zinc/79/56/81/555795681.db2.gz KAVPSKDGOSTWGT-UHFFFAOYSA-N 1 2 459.514 1.138 50 0 JDAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000020572395 555824111 /nfs/dbraw/zinc/82/41/11/555824111.db2.gz QXYVMUHKWBRZGT-CBBYRDHQSA-N 1 2 460.328 1.855 50 0 JDAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]1[C@@H]1CCC[N@H+]12 ZINC000020572395 555824113 /nfs/dbraw/zinc/82/41/13/555824113.db2.gz QXYVMUHKWBRZGT-CBBYRDHQSA-N 1 2 460.328 1.855 50 0 JDAALO Cc1cn2cc(CNC(=O)COc3ccc(N4CCN(c5cccc[nH+]5)CC4)nn3)nc2s1 ZINC000011789704 555824875 /nfs/dbraw/zinc/82/48/75/555824875.db2.gz XFWZMFGSIJTMCN-UHFFFAOYSA-N 1 2 464.555 1.911 50 0 JDAALO COc1ccccc1-n1cc(C[N@@H+]2CCN3C(=O)[C@H](COCc4ccccc4)NC(=O)[C@H]3C2)cn1 ZINC000014536755 555826122 /nfs/dbraw/zinc/82/61/22/555826122.db2.gz YBLYOXIEJMQLEB-JTHBVZDNSA-N 1 2 475.549 1.609 50 0 JDAALO COc1ccccc1-n1cc(C[N@H+]2CCN3C(=O)[C@H](COCc4ccccc4)NC(=O)[C@H]3C2)cn1 ZINC000014536755 555826123 /nfs/dbraw/zinc/82/61/23/555826123.db2.gz YBLYOXIEJMQLEB-JTHBVZDNSA-N 1 2 475.549 1.609 50 0 JDAALO COC(=O)c1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCC[N@H+]3Cc3ccccc3)CC2)cc1 ZINC000011821299 555831311 /nfs/dbraw/zinc/83/13/11/555831311.db2.gz GOSAOVNMBWEUES-QFIPXVFZSA-N 1 2 450.539 1.513 50 0 JDAALO COC(=O)c1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCC[N@@H+]3Cc3ccccc3)CC2)cc1 ZINC000011821299 555831314 /nfs/dbraw/zinc/83/13/14/555831314.db2.gz GOSAOVNMBWEUES-QFIPXVFZSA-N 1 2 450.539 1.513 50 0 JDAALO CCn1cc(C(=O)NCCCCCC(=O)NCC[NH+]2CCOCC2)c(=O)c2cc3c(cc21)OCO3 ZINC000020591823 555838363 /nfs/dbraw/zinc/83/83/63/555838363.db2.gz VWHMCTHNIVNEAQ-UHFFFAOYSA-N 1 2 486.569 1.489 50 0 JDAALO Cc1cc(N2CCN([C@@H](C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000015033116 555865355 /nfs/dbraw/zinc/86/53/55/555865355.db2.gz IHQIJLOJJSZVDJ-SFHVURJKSA-N 1 2 474.631 1.425 50 0 JDAALO O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000022094943 555873551 /nfs/dbraw/zinc/87/35/51/555873551.db2.gz UXOSTMKMCBBYBH-UHFFFAOYSA-N 1 2 487.622 1.863 50 0 JDAALO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CC[NH+](CCOc3ccccc3)CC1)n2C ZINC000022096114 555873729 /nfs/dbraw/zinc/87/37/29/555873729.db2.gz KYJPEXJWEISLAV-UHFFFAOYSA-N 1 2 499.637 1.979 50 0 JDAALO COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000011997928 555880455 /nfs/dbraw/zinc/88/04/55/555880455.db2.gz LTVJEJQJJOWJQJ-INIZCTEOSA-N 1 2 483.568 1.470 50 0 JDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)cc1 ZINC000022186601 555882817 /nfs/dbraw/zinc/88/28/17/555882817.db2.gz LZLXSNKFNJEXSS-UHFFFAOYSA-N 1 2 457.585 1.960 50 0 JDAALO Cn1c2ncn(CC(=O)Nc3nc4c(s3)C[N@H+](Cc3ccccc3)CC4)c2c(=O)n(C)c1=O ZINC000015317955 555896944 /nfs/dbraw/zinc/89/69/44/555896944.db2.gz GYESEIJWEQTIBZ-UHFFFAOYSA-N 1 2 465.539 1.087 50 0 JDAALO Cn1c2ncn(CC(=O)Nc3nc4c(s3)C[N@@H+](Cc3ccccc3)CC4)c2c(=O)n(C)c1=O ZINC000015317955 555896948 /nfs/dbraw/zinc/89/69/48/555896948.db2.gz GYESEIJWEQTIBZ-UHFFFAOYSA-N 1 2 465.539 1.087 50 0 JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@@H](C)O)cc1)[N@H+](C)CC3)OCO2 ZINC000015414797 555906571 /nfs/dbraw/zinc/90/65/71/555906571.db2.gz HRHFNGMIFBZEGJ-BFUOFWGJSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@@H](C)O)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414797 555906573 /nfs/dbraw/zinc/90/65/73/555906573.db2.gz HRHFNGMIFBZEGJ-BFUOFWGJSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NC[C@@H]4CCCO4)c1)[N@H+](C)CC3)OCO2 ZINC000015415470 555907329 /nfs/dbraw/zinc/90/73/29/555907329.db2.gz HQSWFRGAVZPWIV-RXVVDRJESA-N 1 2 492.536 1.886 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NC[C@@H]4CCCO4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415470 555907332 /nfs/dbraw/zinc/90/73/32/555907332.db2.gz HQSWFRGAVZPWIV-RXVVDRJESA-N 1 2 492.536 1.886 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NC[C@@H]4CCCO4)c1)[N@H+](C)CC3)OCO2 ZINC000015415467 555907386 /nfs/dbraw/zinc/90/73/86/555907386.db2.gz HQSWFRGAVZPWIV-GHTZIAJQSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NC[C@@H]4CCCO4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415467 555907391 /nfs/dbraw/zinc/90/73/91/555907391.db2.gz HQSWFRGAVZPWIV-GHTZIAJQSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C[C@@H]1COc2ccccc2O1 ZINC000015447103 555909441 /nfs/dbraw/zinc/90/94/41/555909441.db2.gz ZYMOEACHHQWFGG-HXUWFJFHSA-N 1 2 459.568 1.432 50 0 JDAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C[C@@H]1COc2ccccc2O1 ZINC000015447103 555909444 /nfs/dbraw/zinc/90/94/44/555909444.db2.gz ZYMOEACHHQWFGG-HXUWFJFHSA-N 1 2 459.568 1.432 50 0 JDAALO Cc1cc(C)c(NC(=O)CNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c(C)c1 ZINC000015621059 555920045 /nfs/dbraw/zinc/92/00/45/555920045.db2.gz PAXUZTJOLLFHNK-UHFFFAOYSA-N 1 2 458.584 1.916 50 0 JDAALO COC(=O)C1=C(OC(=O)c2ccc(C[NH+]3CCOCC3)cc2)c2ccccc2S(=O)(=O)N1C ZINC000015669516 555924321 /nfs/dbraw/zinc/92/43/21/555924321.db2.gz AXUSCGLRQKEOBT-UHFFFAOYSA-N 1 2 472.519 1.852 50 0 JDAALO Cc1nc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 ZINC000022357542 555924840 /nfs/dbraw/zinc/92/48/40/555924840.db2.gz GHDQSQQQQVEMFN-UHFFFAOYSA-N 1 2 496.637 1.891 50 0 JDAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000022358493 555925475 /nfs/dbraw/zinc/92/54/75/555925475.db2.gz BGAOXWXBKLHIQI-LJQANCHMSA-N 1 2 480.612 1.517 50 0 JDAALO O=C(NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1cc2ccccc2oc1=O ZINC000012163057 555931589 /nfs/dbraw/zinc/93/15/89/555931589.db2.gz SYADEMLZRXLCHM-UHFFFAOYSA-N 1 2 456.524 1.460 50 0 JDAALO CC1(C)Cc2cccc(OCC(=O)NCCCS(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)c2O1 ZINC000012163384 555931891 /nfs/dbraw/zinc/93/18/91/555931891.db2.gz LWKFXGOMHJPCQL-UHFFFAOYSA-N 1 2 488.610 1.832 50 0 JDAALO O=C(CCc1nnc2ccc(N3CCOCC3)nn21)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000015678943 555944583 /nfs/dbraw/zinc/94/45/83/555944583.db2.gz DWTMGPARMKINTR-UHFFFAOYSA-N 1 2 451.531 1.364 50 0 JDAALO COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCN(Cc4[nH+]ccn4C)CC3)CCC(=O)N2)c1 ZINC000012240668 555945277 /nfs/dbraw/zinc/94/52/77/555945277.db2.gz FOYPGCVZOLWAIV-DEOSSOPVSA-N 1 2 457.550 1.884 50 0 JDAALO COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851433 555957584 /nfs/dbraw/zinc/95/75/84/555957584.db2.gz NQNFYRMTYFVYIW-HXUWFJFHSA-N 1 2 472.517 1.297 50 0 JDAALO O=C(NCCCO)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851445 555957620 /nfs/dbraw/zinc/95/76/20/555957620.db2.gz JDEUEQNIHSBUST-HXUWFJFHSA-N 1 2 472.517 1.033 50 0 JDAALO CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)cc1 ZINC000022908868 555965531 /nfs/dbraw/zinc/96/55/31/555965531.db2.gz YSQUARFJNLTBSM-UHFFFAOYSA-N 1 2 486.594 1.972 50 0 JDAALO COC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)cc1 ZINC000022908865 555965557 /nfs/dbraw/zinc/96/55/57/555965557.db2.gz QGQOWTIRHTWSCF-UHFFFAOYSA-N 1 2 472.567 1.582 50 0 JDAALO CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)c1 ZINC000022908862 555965613 /nfs/dbraw/zinc/96/56/13/555965613.db2.gz VTQPVUIAMLXUTJ-UHFFFAOYSA-N 1 2 471.583 1.753 50 0 JDAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1ccc2c(c1)OCO2 ZINC000022909104 555966452 /nfs/dbraw/zinc/96/64/52/555966452.db2.gz NZDWATSWLHSTQN-UHFFFAOYSA-N 1 2 472.567 1.914 50 0 JDAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000022912732 555967998 /nfs/dbraw/zinc/96/79/98/555967998.db2.gz FNYHTZLDXMQVFF-HHHXNRCGSA-N 1 2 491.592 1.714 50 0 JDAALO CC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(C[C@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1 ZINC000022921208 555974974 /nfs/dbraw/zinc/97/49/74/555974974.db2.gz OAJPQFYTCQEFGQ-PSWAGMNNSA-N 1 2 470.566 1.889 50 0 JDAALO CC(=O)c1ccc(OC[C@H](O)CN2CC[NH+](C[C@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1 ZINC000022921208 555974979 /nfs/dbraw/zinc/97/49/79/555974979.db2.gz OAJPQFYTCQEFGQ-PSWAGMNNSA-N 1 2 470.566 1.889 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000022921622 555975506 /nfs/dbraw/zinc/97/55/06/555975506.db2.gz WVFXYUQPEQMHIM-UHFFFAOYSA-N 1 2 498.049 1.303 50 0 JDAALO O=C(c1cnc2sc(N3CCCC3)nn2c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015732772 555976965 /nfs/dbraw/zinc/97/69/65/555976965.db2.gz SFEOSBSZTHFFPX-UHFFFAOYSA-N 1 2 468.539 1.438 50 0 JDAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000022928335 555978481 /nfs/dbraw/zinc/97/84/81/555978481.db2.gz UTRQKKDVTIQOPZ-OAQYLSRUSA-N 1 2 450.583 1.757 50 0 JDAALO COc1ccc(-n2ccn3c(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)nnc3c2=O)cc1 ZINC000015736436 555983386 /nfs/dbraw/zinc/98/33/86/555983386.db2.gz PNIGTRSDPVTOIQ-UHFFFAOYSA-N 1 2 459.510 1.565 50 0 JDAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)CC2)cc1 ZINC000023023232 556000510 /nfs/dbraw/zinc/00/05/10/556000510.db2.gz GQAIVMCMUVJDTM-UHFFFAOYSA-N 1 2 486.594 1.164 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@H](c2ccccc2)[NH+]2CCOCC2)c1 ZINC000023056841 556003965 /nfs/dbraw/zinc/00/39/65/556003965.db2.gz XSZHYYIOUNQSAW-OAQYLSRUSA-N 1 2 476.599 1.069 50 0 JDAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCC[NH+]3CCOCC3)c12 ZINC000023128227 556016996 /nfs/dbraw/zinc/01/69/96/556016996.db2.gz GODCGCBTCKYNHW-LJQANCHMSA-N 1 2 483.594 1.828 50 0 JDAALO O=C(CN1CCN(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)CC1)N1CCCC1 ZINC000012543007 556018753 /nfs/dbraw/zinc/01/87/53/556018753.db2.gz ZJLAXLRZHNMRCQ-UHFFFAOYSA-N 1 2 497.669 1.722 50 0 JDAALO COc1ccccc1N(CCC(N)=O)C(=O)C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1 ZINC000023147650 556023263 /nfs/dbraw/zinc/02/32/63/556023263.db2.gz WVUZMUCNDIHJPO-UHFFFAOYSA-N 1 2 456.518 1.937 50 0 JDAALO CCc1ccc(C(=O)N2CC[NH+]([C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 ZINC000023148136 556023559 /nfs/dbraw/zinc/02/35/59/556023559.db2.gz QNRONRFHMPIJDQ-NRFANRHFSA-N 1 2 498.649 1.928 50 0 JDAALO CCN(C(=O)CN1CC[NH+](Cc2ccccc2F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000023248926 556034727 /nfs/dbraw/zinc/03/47/27/556034727.db2.gz VHMGRSHVWGVDOS-UHFFFAOYSA-N 1 2 494.571 1.477 50 0 JDAALO COCCCN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3cccnc3)CC2)(c2ccccc2OC)C1=O ZINC000023337827 556047300 /nfs/dbraw/zinc/04/73/00/556047300.db2.gz IDZNIOFAQBWHDY-HHHXNRCGSA-N 1 2 494.592 1.858 50 0 JDAALO COc1ccccc1C(=O)N[C@H](CCSC)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023461484 556072453 /nfs/dbraw/zinc/07/24/53/556072453.db2.gz ZIGKXXMWNHUWNK-GOSISDBHSA-N 1 2 483.598 1.572 50 0 JDAALO CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c1 ZINC000023462006 556072776 /nfs/dbraw/zinc/07/27/76/556072776.db2.gz QQIRMIPOJHVDID-UHFFFAOYSA-N 1 2 457.560 1.355 50 0 JDAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C1=O ZINC000023701594 556084248 /nfs/dbraw/zinc/08/42/48/556084248.db2.gz SNZPQELDGKLWFT-RUZDIDTESA-N 1 2 469.586 1.990 50 0 JDAALO Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023818068 556089714 /nfs/dbraw/zinc/08/97/14/556089714.db2.gz ZWBNUYPVONUFHN-UHFFFAOYSA-N 1 2 450.517 1.033 50 0 JDAALO COc1ccc(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1S(=O)(=O)NC1CC1 ZINC000023845487 556091359 /nfs/dbraw/zinc/09/13/59/556091359.db2.gz UNMRGFXVOVKDHR-UHFFFAOYSA-N 1 2 459.568 1.973 50 0 JDAALO NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccsc4)CC3)CC2)cc1 ZINC000023864854 556093553 /nfs/dbraw/zinc/09/35/53/556093553.db2.gz HRPCWQBXWVNDLG-UHFFFAOYSA-N 1 2 476.624 1.592 50 0 JDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000023865714 556094138 /nfs/dbraw/zinc/09/41/38/556094138.db2.gz YDMBFHMGMVLORI-JOCHJYFZSA-N 1 2 473.595 1.906 50 0 JDAALO O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000023872938 556095811 /nfs/dbraw/zinc/09/58/11/556095811.db2.gz HNPNGWNQKIHBBK-UHFFFAOYSA-N 1 2 498.649 1.953 50 0 JDAALO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)NC1CC1 ZINC000023873189 556096510 /nfs/dbraw/zinc/09/65/10/556096510.db2.gz KBIXDBCJMZLTHK-UHFFFAOYSA-N 1 2 473.551 1.823 50 0 JDAALO CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000023881865 556098194 /nfs/dbraw/zinc/09/81/94/556098194.db2.gz XAKOWLCCCSVTGS-UHFFFAOYSA-N 1 2 478.640 1.793 50 0 JDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000023909362 556101111 /nfs/dbraw/zinc/10/11/11/556101111.db2.gz AVCILIOZBXDSAQ-HXUWFJFHSA-N 1 2 481.582 1.744 50 0 JDAALO O=c1[nH]c2ccc(S(=O)(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)cc2[nH]c1=O ZINC000024358335 556129960 /nfs/dbraw/zinc/12/99/60/556129960.db2.gz COEKRPOTWIVQRB-UHFFFAOYSA-N 1 2 464.931 1.255 50 0 JDAALO CCOc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000024590183 556137439 /nfs/dbraw/zinc/13/74/39/556137439.db2.gz DTJKOWVMVFBAFN-GOSISDBHSA-N 1 2 480.583 1.849 50 0 JDAALO Cc1cc(NC(=O)CC[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)no1 ZINC000012920323 556139025 /nfs/dbraw/zinc/13/90/25/556139025.db2.gz CJGWQAKQKKNQTE-UHFFFAOYSA-N 1 2 450.517 1.479 50 0 JDAALO Cc1noc(C)c1COc1cccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000024696035 556145682 /nfs/dbraw/zinc/14/56/82/556145682.db2.gz OKJRFGCYGQMCGV-UHFFFAOYSA-N 1 2 477.587 1.120 50 0 JDAALO Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCN(S(=O)(=O)N4CC[NH+](C)CC4)CC3)c12 ZINC000024696432 556145728 /nfs/dbraw/zinc/14/57/28/556145728.db2.gz DOSPUWPSADPFDO-UHFFFAOYSA-N 1 2 497.625 1.194 50 0 JDAALO COc1ccc(Cn2nnnc2SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000024715294 556146482 /nfs/dbraw/zinc/14/64/82/556146482.db2.gz YSCLOLMRAZAJQW-UHFFFAOYSA-N 1 2 468.583 1.971 50 0 JDAALO COc1ccc(Br)cc1S(=O)(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000024750138 556149113 /nfs/dbraw/zinc/14/91/13/556149113.db2.gz UREPRWCFBCIXEB-UHFFFAOYSA-N 1 2 460.394 1.777 50 0 JDAALO COc1ccc(Br)cc1S(=O)(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000024750138 556149116 /nfs/dbraw/zinc/14/91/16/556149116.db2.gz UREPRWCFBCIXEB-UHFFFAOYSA-N 1 2 460.394 1.777 50 0 JDAALO O=C(C[N@@H+]1CCC[C@@H]1C(=O)NCc1ccco1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000012950463 556159794 /nfs/dbraw/zinc/15/97/94/556159794.db2.gz ZSYVKXQQWWBYNM-LJQANCHMSA-N 1 2 495.001 1.547 50 0 JDAALO O=C(C[N@H+]1CCC[C@@H]1C(=O)NCc1ccco1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000012950463 556159797 /nfs/dbraw/zinc/15/97/97/556159797.db2.gz ZSYVKXQQWWBYNM-LJQANCHMSA-N 1 2 495.001 1.547 50 0 JDAALO COc1cc(OC)cc([C@@H](NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2[nH+]ccn2C)c1 ZINC000024977498 556167081 /nfs/dbraw/zinc/16/70/81/556167081.db2.gz LUCBJZHJELFURM-OAQYLSRUSA-N 1 2 452.467 1.802 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000012976927 556169751 /nfs/dbraw/zinc/16/97/51/556169751.db2.gz DNVUCTLQCKMMPJ-UHFFFAOYSA-N 1 2 451.376 1.342 50 0 JDAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCC[NH+]1CCN(c3ccccc3F)CC1)c2=O ZINC000016942339 556181060 /nfs/dbraw/zinc/18/10/60/556181060.db2.gz UZKHEYNWPYZXIL-UHFFFAOYSA-N 1 2 499.568 1.549 50 0 JDAALO COc1cc2[nH]c(=O)n(CCCCC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2cc1OC ZINC000016944158 556181843 /nfs/dbraw/zinc/18/18/43/556181843.db2.gz UVUKAWQZKWDPQW-UHFFFAOYSA-N 1 2 467.526 1.621 50 0 JDAALO O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000012990540 556183781 /nfs/dbraw/zinc/18/37/81/556183781.db2.gz ZUUWXBIIMSOTFJ-GOSISDBHSA-N 1 2 462.641 1.807 50 0 JDAALO O=S(=O)(c1ccccc1F)N1CC[NH+](C[C@H](O)COCc2ccc3c(c2)OCO3)CC1 ZINC000012999916 556192465 /nfs/dbraw/zinc/19/24/65/556192465.db2.gz MHFKOVDIWFIQSB-KRWDZBQOSA-N 1 2 452.504 1.438 50 0 JDAALO COc1ccccc1N1CC[NH+]([C@H](CNC(=O)C(=O)NCc2ccccn2)c2cccnc2)CC1 ZINC000016973381 556192595 /nfs/dbraw/zinc/19/25/95/556192595.db2.gz XWWJOPFWZVTVQW-HSZRJFAPSA-N 1 2 474.565 1.781 50 0 JDAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCC[NH+]3CCOCC3)c12 ZINC000016993030 556196954 /nfs/dbraw/zinc/19/69/54/556196954.db2.gz AJEQJXVHHUFBJV-INIZCTEOSA-N 1 2 473.555 1.421 50 0 JDAALO O=C(NCCC[NH+]1CCOCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000025285286 556207537 /nfs/dbraw/zinc/20/75/37/556207537.db2.gz LIEDUYWMSIFSQM-UHFFFAOYSA-N 1 2 461.540 1.711 50 0 JDAALO O=S(=O)(c1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3Cl)CC2)cc1)N1CCOCC1 ZINC000025329403 556208992 /nfs/dbraw/zinc/20/89/92/556208992.db2.gz HFTBUYNKBZOJMS-LJQANCHMSA-N 1 2 496.029 1.923 50 0 JDAALO COc1ccc(COC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC ZINC000025562664 556221464 /nfs/dbraw/zinc/22/14/64/556221464.db2.gz KWFRUKUXIOLTAT-KRWDZBQOSA-N 1 2 456.586 1.649 50 0 JDAALO CC(C)(CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)[NH+]1CCOCC1 ZINC000025561939 556221483 /nfs/dbraw/zinc/22/14/83/556221483.db2.gz YJTSXHHPAOPNFE-UHFFFAOYSA-N 1 2 494.658 1.538 50 0 JDAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000017155476 556228323 /nfs/dbraw/zinc/22/83/23/556228323.db2.gz FPMDJZMKNCZNMV-UHFFFAOYSA-N 1 2 469.571 1.641 50 0 JDAALO CCOc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000025662538 556228805 /nfs/dbraw/zinc/22/88/05/556228805.db2.gz ZQOWAWGIIFWCNZ-IBGZPJMESA-N 1 2 492.594 1.993 50 0 JDAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000017179632 556234144 /nfs/dbraw/zinc/23/41/44/556234144.db2.gz AFAUYMLXLQPBAE-CQSZACIVSA-N 1 2 464.569 1.866 50 0 JDAALO O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013038348 556236025 /nfs/dbraw/zinc/23/60/25/556236025.db2.gz SYEYUVCZUPDHJJ-UHFFFAOYSA-N 1 2 486.594 1.992 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCN(c4ccccc4)CC3)CC2)c(C)c1 ZINC000013038847 556238125 /nfs/dbraw/zinc/23/81/25/556238125.db2.gz QNFMNAPXIWBESN-UHFFFAOYSA-N 1 2 456.612 1.959 50 0 JDAALO CCn1c(SCC(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)nnc1-c1nonc1NC(C)=O ZINC000025952747 556239184 /nfs/dbraw/zinc/23/91/84/556239184.db2.gz PCWBGNZKHODIMY-UHFFFAOYSA-N 1 2 488.549 1.882 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CCCn3c(C)csc3=O)cc2)CC1 ZINC000026368063 556252777 /nfs/dbraw/zinc/25/27/77/556252777.db2.gz KGNAMCOBXCTOOV-UHFFFAOYSA-N 1 2 452.602 1.963 50 0 JDAALO CC(C)CCN(C(=O)C[NH+]1C[C@H](C)O[C@@H](C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013060775 556256305 /nfs/dbraw/zinc/25/63/05/556256305.db2.gz CUNRERIXVBFYJI-ROUUACIJSA-N 1 2 457.575 1.655 50 0 JDAALO COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)CC1 ZINC000017333306 556259039 /nfs/dbraw/zinc/25/90/39/556259039.db2.gz WVLLTFANEBRELO-UHFFFAOYSA-N 1 2 458.584 1.594 50 0 JDAALO COc1ccc(OCC[NH+]2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000018121423 556290792 /nfs/dbraw/zinc/29/07/92/556290792.db2.gz KSOVNJLJQKJBKT-KRWDZBQOSA-N 1 2 465.547 1.724 50 0 JDAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000018156297 556295947 /nfs/dbraw/zinc/29/59/47/556295947.db2.gz RJOPRUHMLBIXOR-RTWAWAEBSA-N 1 2 467.526 1.627 50 0 JDAALO COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)c1 ZINC000018249541 556315976 /nfs/dbraw/zinc/31/59/76/556315976.db2.gz WNKBVQSCFXUFAW-HXUWFJFHSA-N 1 2 451.479 1.714 50 0 JDAALO Cc1ccc(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000018826798 556324193 /nfs/dbraw/zinc/32/41/93/556324193.db2.gz DAUYIXJCEWKFTN-UHFFFAOYSA-N 1 2 473.595 1.853 50 0 JDAALO CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2CCC[NH+]2CCOCC2)cc1 ZINC000013118901 556331508 /nfs/dbraw/zinc/33/15/08/556331508.db2.gz CYPRETKROIGJNW-FCQUAONHSA-N 1 2 461.540 1.828 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CC[N@@H+](Cc1ccc3c(c1)OCO3)CC2 ZINC000019731813 556363129 /nfs/dbraw/zinc/36/31/29/556363129.db2.gz CHSWCUBKHNSTJK-UHFFFAOYSA-N 1 2 479.537 1.661 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CC[N@H+](Cc1ccc3c(c1)OCO3)CC2 ZINC000019731813 556363131 /nfs/dbraw/zinc/36/31/31/556363131.db2.gz CHSWCUBKHNSTJK-UHFFFAOYSA-N 1 2 479.537 1.661 50 0 JDAALO COc1ccccc1[C@]1(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC(=O)N(C)C1=O ZINC000019740355 556363983 /nfs/dbraw/zinc/36/39/83/556363983.db2.gz HSIDGBYIVCFXOG-AREMUKBSSA-N 1 2 479.533 1.785 50 0 JDAALO O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019797387 556375592 /nfs/dbraw/zinc/37/55/92/556375592.db2.gz JFNVCNBZXDGWQM-UHFFFAOYSA-N 1 2 457.508 1.440 50 0 JDAALO Cc1cccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)[NH+]2CCOCC2)c1 ZINC000019819097 556387332 /nfs/dbraw/zinc/38/73/32/556387332.db2.gz CJIOIMAOICWNBU-NRFANRHFSA-N 1 2 457.552 1.865 50 0 JDAALO COc1ccc(N2C[C@@H](C(=O)NCCC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2=O)cc1 ZINC000031811930 556406443 /nfs/dbraw/zinc/40/64/43/556406443.db2.gz BMKAJPODVTVYQS-SFHVURJKSA-N 1 2 451.527 1.298 50 0 JDAALO COc1ccc(N2C[C@H](C(=O)NCCC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2=O)cc1 ZINC000031811937 556406558 /nfs/dbraw/zinc/40/65/58/556406558.db2.gz BMKAJPODVTVYQS-GOSISDBHSA-N 1 2 451.527 1.298 50 0 JDAALO CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCCO5)CC3)cc(C3CC3)nc21 ZINC000032238315 556434080 /nfs/dbraw/zinc/43/40/80/556434080.db2.gz QCOQIIMHWDAPFN-UHFFFAOYSA-N 1 2 491.548 1.711 50 0 JDAALO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCN(C(=O)c2ccco2)CC1 ZINC000032511015 556443444 /nfs/dbraw/zinc/44/34/44/556443444.db2.gz ONAVJBGMYQFUIB-UHFFFAOYSA-N 1 2 451.449 1.800 50 0 JDAALO CCOC(=O)C1=C(C[NH2+][C@@]2(C)CCS(=O)(=O)C2)NC(=O)N[C@@H]1c1ccccc1OC(F)F ZINC000032856174 556512657 /nfs/dbraw/zinc/51/26/57/556512657.db2.gz FACGEHMEUAAMBK-UZLBHIALSA-N 1 2 473.498 1.626 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)CC1 ZINC000035772464 563120291 /nfs/dbraw/zinc/12/02/91/563120291.db2.gz HWHUWZAXJBPRCH-UHFFFAOYSA-N 1 2 492.623 1.660 50 0 JDAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CC(=O)c3ccccc3)c2c(=O)n(C)c1=O ZINC000055364311 563206031 /nfs/dbraw/zinc/20/60/31/563206031.db2.gz RXXBTALHSACIEO-UHFFFAOYSA-N 1 2 472.549 1.639 50 0 JDAALO CCOC(CNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)OCC ZINC000056945302 569592733 /nfs/dbraw/zinc/59/27/33/569592733.db2.gz CNJAOFRXCMGOAA-HXUWFJFHSA-N 1 2 458.559 1.774 50 0 JDAALO CCCn1c(N2CC[NH+](Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952375 569593310 /nfs/dbraw/zinc/59/33/10/569593310.db2.gz HVHXUCZJNALLDU-UHFFFAOYSA-N 1 2 461.364 1.918 50 0 JDAALO COCCn1c(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952892 569593636 /nfs/dbraw/zinc/59/36/36/569593636.db2.gz ZISFXTGWTSGBQC-UHFFFAOYSA-N 1 2 467.357 1.699 50 0 JDAALO CC1=[NH+]N(CCN2CCN(c3ccccc3F)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C ZINC000056979795 569593805 /nfs/dbraw/zinc/59/38/05/569593805.db2.gz HATZZQYKMAFUMN-INIZCTEOSA-N 1 2 468.537 1.152 50 0 JDAALO CC1=NN(CC[NH+]2CCN(c3ccccc3F)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C ZINC000056979795 569593807 /nfs/dbraw/zinc/59/38/07/569593807.db2.gz HATZZQYKMAFUMN-INIZCTEOSA-N 1 2 468.537 1.152 50 0 JDAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[NH+]1CCC(C(=O)Nc3ccccc3O)CC1)C2=O ZINC000008727442 569601050 /nfs/dbraw/zinc/60/10/50/569601050.db2.gz QDVKCPVUONSGGD-UHFFFAOYSA-N 1 2 457.531 1.575 50 0 JDAALO CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1[nH+]ccn1CC(F)(F)F ZINC000062620947 569613329 /nfs/dbraw/zinc/61/33/29/569613329.db2.gz ZZPXCYFUFXWXSJ-UHFFFAOYSA-N 1 2 475.493 1.537 50 0 JDAALO O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000062640150 569614090 /nfs/dbraw/zinc/61/40/90/569614090.db2.gz SMPWBOOUQRGGNB-UHFFFAOYSA-N 1 2 499.637 1.484 50 0 JDAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)CC1 ZINC000063467910 569615320 /nfs/dbraw/zinc/61/53/20/569615320.db2.gz CBVUKHXWLPVDKJ-UHFFFAOYSA-N 1 2 493.605 1.770 50 0 JDAALO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC([C@@H](C)C(=O)NCC[NH+]3CCOCC3)CC2)c1C ZINC000033024191 569619763 /nfs/dbraw/zinc/61/97/63/569619763.db2.gz ITCQEQMBGUWBKY-MRXNPFEDSA-N 1 2 462.591 1.745 50 0 JDAALO CCCOC(=O)Cn1c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2oc1=O ZINC000064818881 569635308 /nfs/dbraw/zinc/63/53/08/569635308.db2.gz KKKRJMHBRHXTKA-UHFFFAOYSA-N 1 2 460.512 1.454 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COCc2ccccc2)CCO1)C(=O)Cc1ccccc1 ZINC000034667335 569640403 /nfs/dbraw/zinc/64/04/03/569640403.db2.gz GVRJSGUWJQTSTH-DQEYMECFSA-N 1 2 456.583 1.983 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COCc2ccccc2)CCO1)C(=O)Cc1ccccc1 ZINC000034667335 569640404 /nfs/dbraw/zinc/64/04/04/569640404.db2.gz GVRJSGUWJQTSTH-DQEYMECFSA-N 1 2 456.583 1.983 50 0 JDAALO COCCN(C[C@@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000034691353 569645852 /nfs/dbraw/zinc/64/58/52/569645852.db2.gz MUEFVNXABYMDBS-RTWAWAEBSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000034691353 569645853 /nfs/dbraw/zinc/64/58/53/569645853.db2.gz MUEFVNXABYMDBS-RTWAWAEBSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000034691353 569645854 /nfs/dbraw/zinc/64/58/54/569645854.db2.gz MUEFVNXABYMDBS-RTWAWAEBSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(OC)cc1 ZINC000034691374 569645905 /nfs/dbraw/zinc/64/59/05/569645905.db2.gz RKVAJMYLPLOLGU-PKOBYXMFSA-N 1 2 496.498 1.763 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(OC)cc1 ZINC000034691374 569645906 /nfs/dbraw/zinc/64/59/06/569645906.db2.gz RKVAJMYLPLOLGU-PKOBYXMFSA-N 1 2 496.498 1.763 50 0 JDAALO COc1ccc(OC[C@@H](O)C[N@@H+]2CCO[C@H](CN3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000034691598 569646113 /nfs/dbraw/zinc/64/61/13/569646113.db2.gz SCYGXUVOIMXZMC-BKMJKUGQSA-N 1 2 499.608 1.602 50 0 JDAALO COc1ccc(OC[C@@H](O)C[N@H+]2CCO[C@H](CN3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000034691598 569646114 /nfs/dbraw/zinc/64/61/14/569646114.db2.gz SCYGXUVOIMXZMC-BKMJKUGQSA-N 1 2 499.608 1.602 50 0 JDAALO COc1ccc(OC[C@@H](O)CN2CCO[C@H](C[NH+]3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000034691598 569646115 /nfs/dbraw/zinc/64/61/15/569646115.db2.gz SCYGXUVOIMXZMC-BKMJKUGQSA-N 1 2 499.608 1.602 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@H+](C[C@H](O)COCC(C)C)CCO2)cc1 ZINC000034691635 569646121 /nfs/dbraw/zinc/64/61/21/569646121.db2.gz DWVHLKIHHDLWMW-DQEYMECFSA-N 1 2 477.646 1.504 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@@H+](C[C@H](O)COCC(C)C)CCO2)cc1 ZINC000034691635 569646123 /nfs/dbraw/zinc/64/61/23/569646123.db2.gz DWVHLKIHHDLWMW-DQEYMECFSA-N 1 2 477.646 1.504 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COc2ccc(F)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000034691513 569646162 /nfs/dbraw/zinc/64/61/62/569646162.db2.gz XOYCGOBCYONXEU-UPVQGACJSA-N 1 2 460.546 1.984 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COc2ccc(F)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000034691513 569646163 /nfs/dbraw/zinc/64/61/63/569646163.db2.gz XOYCGOBCYONXEU-UPVQGACJSA-N 1 2 460.546 1.984 50 0 JDAALO COc1cccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@H+](C[C@H](O)COC(C)(C)C)CCO2)c1 ZINC000034691656 569646171 /nfs/dbraw/zinc/64/61/71/569646171.db2.gz FWIGYUXSALTAPO-UPVQGACJSA-N 1 2 493.645 1.346 50 0 JDAALO COc1cccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@@H+](C[C@H](O)COC(C)(C)C)CCO2)c1 ZINC000034691656 569646172 /nfs/dbraw/zinc/64/61/72/569646172.db2.gz FWIGYUXSALTAPO-UPVQGACJSA-N 1 2 493.645 1.346 50 0 JDAALO C[C@@H](C(=O)NCC[NH+]1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000065062445 569655988 /nfs/dbraw/zinc/65/59/88/569655988.db2.gz UJPDZLJXPDYSIV-CQSZACIVSA-N 1 2 494.477 1.996 50 0 JDAALO CC(C)n1c2ccc(S(=O)(=O)N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)cc2sc1=O ZINC000065022257 569648885 /nfs/dbraw/zinc/64/88/85/569648885.db2.gz HANBHVLLKMOAMT-UHFFFAOYSA-N 1 2 496.655 1.493 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCOCC4)s3)n(C)c2C)CC1 ZINC000065036128 569653046 /nfs/dbraw/zinc/65/30/46/569653046.db2.gz VBFNTMGKQOMUIJ-UHFFFAOYSA-N 1 2 481.644 1.564 50 0 JDAALO CCn1c(=O)n(CC(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c2cnc(-c3ccccc3)nc21 ZINC000065057273 569654444 /nfs/dbraw/zinc/65/44/44/569654444.db2.gz LGZONYQKTLRDNP-UHFFFAOYSA-N 1 2 471.521 1.384 50 0 JDAALO CN1C2=C(C(=O)N(CC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)[C@@H](c2ccc(F)cc2)NC1=O ZINC000034792088 569660453 /nfs/dbraw/zinc/66/04/53/569660453.db2.gz BXDGZCDPYAQFQQ-JOCHJYFZSA-N 1 2 464.501 1.362 50 0 JDAALO CN(C)S(=O)(=O)c1ccc(-n2cnc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2)cc1 ZINC000065131148 569667564 /nfs/dbraw/zinc/66/75/64/569667564.db2.gz HBMYGXJELZFTCS-UHFFFAOYSA-N 1 2 497.577 1.809 50 0 JDAALO O=CN1CC[NH+](C2(c3nnnn3-c3ccc4c(c3)OCCO4)C3CC4CC(C3)CC2C4)CC1 ZINC000035170748 569677334 /nfs/dbraw/zinc/67/73/34/569677334.db2.gz UKMVWLLPMXDZAV-UHFFFAOYSA-N 1 2 450.543 1.859 50 0 JDAALO CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)cc1 ZINC000035257918 569678882 /nfs/dbraw/zinc/67/88/82/569678882.db2.gz SRRNFMDZGPGBBL-UHFFFAOYSA-N 1 2 486.594 1.926 50 0 JDAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1 ZINC000035338946 569681295 /nfs/dbraw/zinc/68/12/95/569681295.db2.gz FSXWECBIHMXPKI-UHFFFAOYSA-N 1 2 497.577 1.489 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nc2)CC1 ZINC000035355033 569681909 /nfs/dbraw/zinc/68/19/09/569681909.db2.gz MBEQQVIRXKYDIF-UHFFFAOYSA-N 1 2 477.612 1.557 50 0 JDAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3ccc(O)c(OCC)c3)C2C(=O)OC)CC1 ZINC000067285637 569683349 /nfs/dbraw/zinc/68/33/49/569683349.db2.gz MYSSRPBCDHMBAV-HXUWFJFHSA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)C1CC[NH+](CC2=C(C(=O)OC)[C@@H](c3ccc(O)c(OCC)c3)NC(=O)N2)CC1 ZINC000067285637 569683351 /nfs/dbraw/zinc/68/33/51/569683351.db2.gz MYSSRPBCDHMBAV-HXUWFJFHSA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)C1C(C[NH+]2CCC(C(N)=O)CC2)=NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000067286176 569683659 /nfs/dbraw/zinc/68/36/59/569683659.db2.gz CHLTZWCQFHMSTI-QGZVFWFLSA-N 1 2 465.348 1.818 50 0 JDAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)CC1 ZINC000067287737 569684674 /nfs/dbraw/zinc/68/46/74/569684674.db2.gz UAVDJYDFDDJBPJ-FQEVSTJZSA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)C1CC[NH+](CC2=C(C(=O)OC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)CC1 ZINC000067287737 569684676 /nfs/dbraw/zinc/68/46/76/569684676.db2.gz UAVDJYDFDDJBPJ-FQEVSTJZSA-N 1 2 461.515 1.760 50 0 JDAALO Cc1c(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000067603434 569688676 /nfs/dbraw/zinc/68/86/76/569688676.db2.gz QDNRNENAEGEMRV-UHFFFAOYSA-N 1 2 483.594 1.814 50 0 JDAALO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000071892552 569699118 /nfs/dbraw/zinc/69/91/18/569699118.db2.gz PHNHLYUFANMYHZ-RTWAWAEBSA-N 1 2 483.656 1.171 50 0 JDAALO COc1ccc(-c2noc(CCCC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3[NH+]3CCCCC3)n2)cc1 ZINC000071892632 569699179 /nfs/dbraw/zinc/69/91/79/569699179.db2.gz JXXLGEAWIAFMJL-OALUTQOASA-N 1 2 462.572 1.836 50 0 JDAALO COc1cc(C(=O)NCCn2ncc3c2nc[nH+]c3N2C[C@@H](C)O[C@@H](C)C2)cc(OC)c1OC ZINC000035590450 569705094 /nfs/dbraw/zinc/70/50/94/569705094.db2.gz JOWUQKNFWBOWCT-GASCZTMLSA-N 1 2 470.530 1.896 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3ccc(=O)n(-c4c(C)noc4C)n3)ccc2OC)CC1 ZINC000085652152 569714156 /nfs/dbraw/zinc/71/41/56/569714156.db2.gz DWVMYHGYXNOZAS-UHFFFAOYSA-N 1 2 473.555 1.839 50 0 JDAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1Cl ZINC000095100174 569721644 /nfs/dbraw/zinc/72/16/44/569721644.db2.gz XSOBHQHEUGGXPI-NRFANRHFSA-N 1 2 487.963 1.957 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cnccn3)C[C@@H]12 ZINC000035908134 569723932 /nfs/dbraw/zinc/72/39/32/569723932.db2.gz SMBNSOIVLGCOCP-FPOVZHCZSA-N 1 2 490.530 1.811 50 0 JDAALO Cc1cc(N2CCOCC2)nc(SCc2cccc(C(=O)NCCN3CCOCC3)c2)[nH+]1 ZINC000095925531 569730279 /nfs/dbraw/zinc/73/02/79/569730279.db2.gz GBNOVFHIHPRAMU-UHFFFAOYSA-N 1 2 457.600 1.976 50 0 JDAALO O=C1C[C@@H](N2CCC[N@@H+]([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 ZINC000100176736 569754839 /nfs/dbraw/zinc/75/48/39/569754839.db2.gz UEMSFHCSFQKZKZ-NHCUHLMSSA-N 1 2 482.487 1.937 50 0 JDAALO O=C1C[C@@H](N2CCC[N@H+]([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 ZINC000100176736 569754841 /nfs/dbraw/zinc/75/48/41/569754841.db2.gz UEMSFHCSFQKZKZ-NHCUHLMSSA-N 1 2 482.487 1.937 50 0 JDAALO COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC[N@H+](CC(=O)N(C)C)CC3)c2)cc1 ZINC000036834715 569780890 /nfs/dbraw/zinc/78/08/90/569780890.db2.gz PCTCPHFBTWWRRO-UHFFFAOYSA-N 1 2 488.610 1.756 50 0 JDAALO COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC[N@@H+](CC(=O)N(C)C)CC3)c2)cc1 ZINC000036834715 569780891 /nfs/dbraw/zinc/78/08/91/569780891.db2.gz PCTCPHFBTWWRRO-UHFFFAOYSA-N 1 2 488.610 1.756 50 0 JDAALO Cn1cc[nH+]c1[C@H](NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)c1ccc(Cl)cc1 ZINC000037021517 569781202 /nfs/dbraw/zinc/78/12/02/569781202.db2.gz REDGLDFJXCDWMG-RWQQGDIJSA-N 1 2 479.990 1.687 50 0 JDAALO O=C(CN1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21)NCC[NH+]1CCOCC1 ZINC000037513076 569792558 /nfs/dbraw/zinc/79/25/58/569792558.db2.gz QAPPCLYNFLCGGY-UHFFFAOYSA-N 1 2 487.940 1.776 50 0 JDAALO Cc1cccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCC[NH+]2CCOCC2)C(=O)CO3)c1 ZINC000037519754 569792690 /nfs/dbraw/zinc/79/26/90/569792690.db2.gz KRFIOWPCPUAECL-UHFFFAOYSA-N 1 2 467.522 1.431 50 0 JDAALO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 ZINC000101452038 569797788 /nfs/dbraw/zinc/79/77/88/569797788.db2.gz FWEUDIBXLLHASB-IFOBJOEFSA-N 1 2 475.501 1.483 50 0 JDAALO COC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 ZINC000101452038 569797789 /nfs/dbraw/zinc/79/77/89/569797789.db2.gz FWEUDIBXLLHASB-IFOBJOEFSA-N 1 2 475.501 1.483 50 0 JDAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038530795 569802345 /nfs/dbraw/zinc/80/23/45/569802345.db2.gz IFSAPMRJHAVHJV-UHFFFAOYSA-N 1 2 457.478 1.843 50 0 JDAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038530795 569802347 /nfs/dbraw/zinc/80/23/47/569802347.db2.gz IFSAPMRJHAVHJV-UHFFFAOYSA-N 1 2 457.478 1.843 50 0 JDAALO O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038541686 569802535 /nfs/dbraw/zinc/80/25/35/569802535.db2.gz VXLNEWWJEADSTI-UHFFFAOYSA-N 1 2 473.477 1.723 50 0 JDAALO O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038541686 569802537 /nfs/dbraw/zinc/80/25/37/569802537.db2.gz VXLNEWWJEADSTI-UHFFFAOYSA-N 1 2 473.477 1.723 50 0 JDAALO Cc1ccccc1[C@]1(CC(=O)N2CC[NH+](CC(=O)N(C)C)CC2)CC(=O)N(Cc2cccnc2)C1=O ZINC000039500070 569809989 /nfs/dbraw/zinc/80/99/89/569809989.db2.gz XDXXMVFKHMYKEP-MHZLTWQESA-N 1 2 491.592 1.209 50 0 JDAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)ccc1C ZINC000040024823 569814169 /nfs/dbraw/zinc/81/41/69/569814169.db2.gz LXSRNRFEOCRVAA-RTBURBONSA-N 1 2 493.674 1.637 50 0 JDAALO COCCNC(=O)CN1CC[NH+](CCC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1 ZINC000040025020 569814311 /nfs/dbraw/zinc/81/43/11/569814311.db2.gz ODTIZOXEMMNJFM-UHFFFAOYSA-N 1 2 452.555 1.626 50 0 JDAALO CCN(CC)C(=O)C[N@@H+]1CCCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1 ZINC000040072664 569815709 /nfs/dbraw/zinc/81/57/09/569815709.db2.gz ABVUYXIVLVRKMB-UHFFFAOYSA-N 1 2 450.605 1.415 50 0 JDAALO CCN(CC)C(=O)C[N@H+]1CCCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1 ZINC000040072664 569815710 /nfs/dbraw/zinc/81/57/10/569815710.db2.gz ABVUYXIVLVRKMB-UHFFFAOYSA-N 1 2 450.605 1.415 50 0 JDAALO CCN1CC[NH+](CCCNC(=O)c2nc(Cn3nc(-c4ccccc4)ccc3=O)no2)CC1 ZINC000040455242 569829539 /nfs/dbraw/zinc/82/95/39/569829539.db2.gz JDAOIORRIZMZQL-UHFFFAOYSA-N 1 2 451.531 1.099 50 0 JDAALO O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CC[NH+](CCCc2nc(Cc3ccccc3)no2)CC1 ZINC000103072988 569832480 /nfs/dbraw/zinc/83/24/80/569832480.db2.gz FWJRJGDWOFMBIS-NHCUHLMSSA-N 1 2 477.565 1.688 50 0 JDAALO O=C(CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)N1CC[NH+](CCCc2nc(Cc3ccccc3)no2)CC1 ZINC000103072984 569832525 /nfs/dbraw/zinc/83/25/25/569832525.db2.gz FWJRJGDWOFMBIS-OYRHEFFESA-N 1 2 477.565 1.688 50 0 JDAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000049539833 569848203 /nfs/dbraw/zinc/84/82/03/569848203.db2.gz POKIOIRZWOBOCV-SYJIQKIWSA-N 1 2 476.555 1.961 50 0 JDAALO COc1ccc(OC[C@H](O)C[N@@H+]2CCO[C@@H](CN3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000169679885 569869987 /nfs/dbraw/zinc/86/99/87/569869987.db2.gz SCYGXUVOIMXZMC-GJZUVCINSA-N 1 2 499.608 1.602 50 0 JDAALO COc1ccc(OC[C@H](O)C[N@H+]2CCO[C@@H](CN3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000169679885 569869988 /nfs/dbraw/zinc/86/99/88/569869988.db2.gz SCYGXUVOIMXZMC-GJZUVCINSA-N 1 2 499.608 1.602 50 0 JDAALO COc1ccc(OC[C@H](O)CN2CCO[C@@H](C[NH+]3CCN(C(=O)c4cccc(OC)c4)CC3)C2)cc1 ZINC000169679885 569869989 /nfs/dbraw/zinc/86/99/89/569869989.db2.gz SCYGXUVOIMXZMC-GJZUVCINSA-N 1 2 499.608 1.602 50 0 JDAALO COCCN(C[C@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000169680601 569870597 /nfs/dbraw/zinc/87/05/97/569870597.db2.gz MUEFVNXABYMDBS-LEWJYISDSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000169680601 569870598 /nfs/dbraw/zinc/87/05/98/569870598.db2.gz MUEFVNXABYMDBS-LEWJYISDSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000169680601 569870599 /nfs/dbraw/zinc/87/05/99/569870599.db2.gz MUEFVNXABYMDBS-LEWJYISDSA-N 1 2 489.535 1.188 50 0 JDAALO CC(C)(C)OC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000169680502 569870652 /nfs/dbraw/zinc/87/06/52/569870652.db2.gz VHHYFKQQJNTQSI-LEWJYISDSA-N 1 2 481.609 1.477 50 0 JDAALO CC(C)(C)OC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000169680502 569870653 /nfs/dbraw/zinc/87/06/53/569870653.db2.gz VHHYFKQQJNTQSI-LEWJYISDSA-N 1 2 481.609 1.477 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=NC(=O)N[C@H](c3ccc(O)c(OCC)c3)C2C(=O)OC)C1 ZINC000226944989 570039577 /nfs/dbraw/zinc/03/95/77/570039577.db2.gz RQISWKNEJFQDEQ-FOIQADDNSA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=NC(=O)N[C@H](c3ccc(O)c(OCC)c3)C2C(=O)OC)C1 ZINC000226944989 570039578 /nfs/dbraw/zinc/03/95/78/570039578.db2.gz RQISWKNEJFQDEQ-FOIQADDNSA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 ZINC000226944989 570039579 /nfs/dbraw/zinc/03/95/79/570039579.db2.gz RQISWKNEJFQDEQ-FOIQADDNSA-N 1 2 461.515 1.847 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 ZINC000226944989 570039580 /nfs/dbraw/zinc/03/95/80/570039580.db2.gz RQISWKNEJFQDEQ-FOIQADDNSA-N 1 2 461.515 1.847 50 0 JDAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C[C@H](C)O1 ZINC000227502532 570040368 /nfs/dbraw/zinc/04/03/68/570040368.db2.gz FKRHWGOEILALKZ-KSZLIROESA-N 1 2 463.542 1.609 50 0 JDAALO COCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229898446 570041971 /nfs/dbraw/zinc/04/19/71/570041971.db2.gz MHGSDVVQBUQNGG-BKMJKUGQSA-N 1 2 492.532 1.373 50 0 JDAALO COCCN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229898439 570042037 /nfs/dbraw/zinc/04/20/37/570042037.db2.gz MHGSDVVQBUQNGG-NVQXNPDNSA-N 1 2 492.532 1.373 50 0 JDAALO CCOC(=O)[C@@H]1CCC[NH+]([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@@H+]5CCC[C@@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000239338799 570050991 /nfs/dbraw/zinc/05/09/91/570050991.db2.gz LGOAXZLLIJEMGB-DVJXIFHOSA-N 1 2 582.654 1.501 50 0 JDAALO CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([N@@H+]5CCC[C@@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000239338799 570050995 /nfs/dbraw/zinc/05/09/95/570050995.db2.gz LGOAXZLLIJEMGB-DVJXIFHOSA-N 1 2 582.654 1.501 50 0 JDAALO CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([N@H+]5CCC[C@@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000239338799 570050996 /nfs/dbraw/zinc/05/09/96/570050996.db2.gz LGOAXZLLIJEMGB-DVJXIFHOSA-N 1 2 582.654 1.501 50 0 JDAALO CCOC(=O)[C@@H]1CCCN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@@H+]5CCC[C@@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000239338799 570050997 /nfs/dbraw/zinc/05/09/97/570050997.db2.gz LGOAXZLLIJEMGB-DVJXIFHOSA-N 1 2 582.654 1.501 50 0 JDAALO CCOC(=O)[C@@H]1CCCN([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@H+]5CCC[C@@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000239338799 570050998 /nfs/dbraw/zinc/05/09/98/570050998.db2.gz LGOAXZLLIJEMGB-DVJXIFHOSA-N 1 2 582.654 1.501 50 0 JDAALO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]12 ZINC000248377188 570078233 /nfs/dbraw/zinc/07/82/33/570078233.db2.gz FWEUDIBXLLHASB-BILGYAHESA-N 1 2 475.501 1.483 50 0 JDAALO COC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]12 ZINC000248377188 570078234 /nfs/dbraw/zinc/07/82/34/570078234.db2.gz FWEUDIBXLLHASB-BILGYAHESA-N 1 2 475.501 1.483 50 0 JDAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000253487815 570100003 /nfs/dbraw/zinc/10/00/03/570100003.db2.gz QXYVMUHKWBRZGT-BZOXSRKHSA-N 1 2 460.328 1.855 50 0 JDAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000253487815 570100004 /nfs/dbraw/zinc/10/00/04/570100004.db2.gz QXYVMUHKWBRZGT-BZOXSRKHSA-N 1 2 460.328 1.855 50 0 JDAALO CC(=O)N1CCC(C(=O)NC2CC[NH+](Cc3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)CC1 ZINC000263618391 570173357 /nfs/dbraw/zinc/17/33/57/570173357.db2.gz STELCENPULVYKQ-XMMPIXPASA-N 1 2 466.586 1.889 50 0 JDAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5ccnn5C)CC4)c3CO2)cc1 ZINC000263618492 570173508 /nfs/dbraw/zinc/17/35/08/570173508.db2.gz UBEFRVVOHXUWME-QFIPXVFZSA-N 1 2 451.531 1.686 50 0 JDAALO O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O)N1CCN(c2ccccc2)C(=O)C1 ZINC000299764530 570175051 /nfs/dbraw/zinc/17/50/51/570175051.db2.gz IRHZIOPLXJHRKX-MHZLTWQESA-N 1 2 485.544 1.846 50 0 JDAALO COc1cc(C[N@H+]2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)cc(OC)c1 ZINC000299784892 570176693 /nfs/dbraw/zinc/17/66/93/570176693.db2.gz IGONNVDGPWWCLH-UHFFFAOYSA-N 1 2 495.580 1.949 50 0 JDAALO COc1cc(C[N@@H+]2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)cc(OC)c1 ZINC000299784892 570176694 /nfs/dbraw/zinc/17/66/94/570176694.db2.gz IGONNVDGPWWCLH-UHFFFAOYSA-N 1 2 495.580 1.949 50 0 JDAALO CC[C@@H](c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)[NH+](C)C ZINC000003551781 194337198 /nfs/dbraw/zinc/33/71/98/194337198.db2.gz GIQMOMHXMXDOAT-HNNXBMFYSA-N 1 2 471.587 1.294 50 0 JDAALO CN1CCN(S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc2-3)CC1 ZINC000004141426 194381206 /nfs/dbraw/zinc/38/12/06/194381206.db2.gz CSIQIAKPGGXVPB-UHFFFAOYSA-N 1 2 490.651 1.130 50 0 JDAALO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000004552302 194392361 /nfs/dbraw/zinc/39/23/61/194392361.db2.gz IVKAUWABBPXQJU-RTWAWAEBSA-N 1 2 466.494 1.853 50 0 JDAALO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000004552302 194392365 /nfs/dbraw/zinc/39/23/65/194392365.db2.gz IVKAUWABBPXQJU-RTWAWAEBSA-N 1 2 466.494 1.853 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000009217880 194603598 /nfs/dbraw/zinc/60/35/98/194603598.db2.gz GKFBCKCGIGXTNI-UHFFFAOYSA-N 1 2 499.593 1.972 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000009217880 194603601 /nfs/dbraw/zinc/60/36/01/194603601.db2.gz GKFBCKCGIGXTNI-UHFFFAOYSA-N 1 2 499.593 1.972 50 0 JDAALO CCOC(=O)Cn1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009692329 194895693 /nfs/dbraw/zinc/89/56/93/194895693.db2.gz MQYDAIUWXIRFHD-UHFFFAOYSA-N 1 2 453.543 1.452 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 ZINC000012602654 195047868 /nfs/dbraw/zinc/04/78/68/195047868.db2.gz OAZCGTRYJZXFAA-UHFFFAOYSA-N 1 2 450.605 1.523 50 0 JDAALO O=C(CNC(=O)c1ccc(Br)o1)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000012615191 195054695 /nfs/dbraw/zinc/05/46/95/195054695.db2.gz HLKKLVWRHOCRRO-UHFFFAOYSA-N 1 2 463.332 1.991 50 0 JDAALO COc1ccccc1COC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012633011 195065132 /nfs/dbraw/zinc/06/51/32/195065132.db2.gz OFEYCNLGROHJHR-IBGZPJMESA-N 1 2 478.567 1.350 50 0 JDAALO O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000012686580 195086023 /nfs/dbraw/zinc/08/60/23/195086023.db2.gz HNMKLWPFAIIRMO-HXUWFJFHSA-N 1 2 487.578 1.831 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)CC1 ZINC000012742010 195101197 /nfs/dbraw/zinc/10/11/97/195101197.db2.gz LPDZKPBCXLVDHP-UHFFFAOYSA-N 1 2 456.568 1.931 50 0 JDAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000012782689 195125560 /nfs/dbraw/zinc/12/55/60/195125560.db2.gz QPVVKWLOLPHQHJ-INIZCTEOSA-N 1 2 487.607 1.805 50 0 JDAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000012782689 195125562 /nfs/dbraw/zinc/12/55/62/195125562.db2.gz QPVVKWLOLPHQHJ-INIZCTEOSA-N 1 2 487.607 1.805 50 0 JDAALO COc1ccc(C[NH+]2CCN(C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)CC2)cc1OC ZINC000012793420 195133694 /nfs/dbraw/zinc/13/36/94/195133694.db2.gz OVXZQLKRUCZTTJ-UHFFFAOYSA-N 1 2 458.559 1.945 50 0 JDAALO CCn1cc(C(=O)N[C@@H](CCSC)C(=O)N2CC[NH+](C)CC2)c(=O)c2cc3c(cc21)OCO3 ZINC000020624054 195190860 /nfs/dbraw/zinc/19/08/60/195190860.db2.gz SJOLPXHBTMQZPR-KRWDZBQOSA-N 1 2 474.583 1.376 50 0 JDAALO CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)N1CC[NH+](C)CC1 ZINC000020624244 195191102 /nfs/dbraw/zinc/19/11/02/195191102.db2.gz HZEUISBVKWSQFX-BTYIYWSLSA-N 1 2 456.543 1.669 50 0 JDAALO COc1ccc([C@@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1OC ZINC000020638566 195192176 /nfs/dbraw/zinc/19/21/76/195192176.db2.gz IVHOKCNBKBNAOZ-HSZRJFAPSA-N 1 2 477.569 1.929 50 0 JDAALO COc1ccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c(=O)n(C)c2=O)cc1 ZINC000020757124 195216243 /nfs/dbraw/zinc/21/62/43/195216243.db2.gz XMFYDDSHBFBMGS-IBGZPJMESA-N 1 2 467.478 1.565 50 0 biogenic JDAALO COc1ccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c(=O)n(C)c2=O)cc1 ZINC000020757124 195216247 /nfs/dbraw/zinc/21/62/47/195216247.db2.gz XMFYDDSHBFBMGS-IBGZPJMESA-N 1 2 467.478 1.565 50 0 biogenic JDAALO COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)[C@@H](C)[NH+]1CCOCC1)CC2 ZINC000020773911 195223546 /nfs/dbraw/zinc/22/35/46/195223546.db2.gz HKQQBUGPUNLMCR-QGZVFWFLSA-N 1 2 489.594 1.423 50 0 JDAALO C[C@@]1(C2CCN(C(=O)Cc3cccc(Cl)c3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020784218 195225418 /nfs/dbraw/zinc/22/54/18/195225418.db2.gz CDPJQSBTSIPIKH-QHCPKHFHSA-N 1 2 462.978 1.764 50 0 JDAALO C[C@]1(C2CCN(C(=O)Cc3cccc(Cl)c3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020784221 195225556 /nfs/dbraw/zinc/22/55/56/195225556.db2.gz CDPJQSBTSIPIKH-HSZRJFAPSA-N 1 2 462.978 1.764 50 0 JDAALO Cc1cn2c(nc(C)c(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)c2=O)s1 ZINC000020921944 195248010 /nfs/dbraw/zinc/24/80/10/195248010.db2.gz KCGJJEOVTRVJHG-UHFFFAOYSA-N 1 2 465.576 1.612 50 0 JDAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cccc(C)n1)CC2 ZINC000020917699 195246799 /nfs/dbraw/zinc/24/67/99/195246799.db2.gz URCJVVCMQMQFDN-FQEVSTJZSA-N 1 2 468.554 1.786 50 0 JDAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cccc(C)n1)CC2 ZINC000020917699 195246802 /nfs/dbraw/zinc/24/68/02/195246802.db2.gz URCJVVCMQMQFDN-FQEVSTJZSA-N 1 2 468.554 1.786 50 0 JDAALO CCOc1ccc(OCC(=O)N2CC[NH+](CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000020891176 195237144 /nfs/dbraw/zinc/23/71/44/195237144.db2.gz NKEMUPQPFKPYAN-UHFFFAOYSA-N 1 2 455.511 1.767 50 0 JDAALO O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000020994563 195263534 /nfs/dbraw/zinc/26/35/34/195263534.db2.gz BNWXHBZRLHTABZ-UHFFFAOYSA-N 1 2 496.033 1.934 50 0 JDAALO C[C@@]1(C2CCN(C(=O)C(F)=Cc3ccccc3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020996574 195264680 /nfs/dbraw/zinc/26/46/80/195264680.db2.gz RUDBSPDRDJTAME-QLWWLHSCSA-N 1 2 458.534 1.878 50 0 JDAALO O=C([C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021527782 195306029 /nfs/dbraw/zinc/30/60/29/195306029.db2.gz XPNNNHGMTCDAJD-FQEVSTJZSA-N 1 2 478.615 1.502 50 0 JDAALO O=C(Cn1c2ccccc2n(Cc2ccccc2)c(=O)c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000021944255 195340002 /nfs/dbraw/zinc/34/00/02/195340002.db2.gz DVMGDBYLFSJTLS-UHFFFAOYSA-N 1 2 455.518 1.955 50 0 JDAALO C[NH+](C)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccccc1Cl ZINC000057747852 195359512 /nfs/dbraw/zinc/35/95/12/195359512.db2.gz MPCXGGXPSGVCCI-SFHVURJKSA-N 1 2 471.988 1.988 50 0 JDAALO O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000057945613 195360717 /nfs/dbraw/zinc/36/07/17/195360717.db2.gz SBAWMPFFNSZYOS-UHFFFAOYSA-N 1 2 460.556 1.174 50 0 JDAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1 ZINC000057991796 195361058 /nfs/dbraw/zinc/36/10/58/195361058.db2.gz HQCQYVLPTYKOOJ-UHFFFAOYSA-N 1 2 463.579 1.880 50 0 JDAALO CC(=O)N1CCOc2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc21 ZINC000058136969 195366345 /nfs/dbraw/zinc/36/63/45/195366345.db2.gz WPSWWJLALQFRTA-UHFFFAOYSA-N 1 2 462.547 1.672 50 0 JDAALO CC(C)CN(C(=O)C[NH+]1CCN(c2ccccc2F)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000058158747 195367996 /nfs/dbraw/zinc/36/79/96/195367996.db2.gz BXBABZWJQNCXJQ-UHFFFAOYSA-N 1 2 474.581 1.725 50 0 JDAALO NS(=O)(=O)c1ccc(CCNC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000058160239 195368268 /nfs/dbraw/zinc/36/82/68/195368268.db2.gz XCNIOYPRBUFJRQ-UHFFFAOYSA-N 1 2 470.517 1.834 50 0 JDAALO C[C@@H]1c2cccn2CC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000058173801 195371381 /nfs/dbraw/zinc/37/13/81/195371381.db2.gz BGAMSKYGIODVEQ-GOSISDBHSA-N 1 2 474.583 1.559 50 0 JDAALO C[C@@H]1c2cccn2CC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000058173801 195371382 /nfs/dbraw/zinc/37/13/82/195371382.db2.gz BGAMSKYGIODVEQ-GOSISDBHSA-N 1 2 474.583 1.559 50 0 JDAALO COc1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCCC2)cc(OC)c1Br ZINC000058264082 195375107 /nfs/dbraw/zinc/37/51/07/195375107.db2.gz SYCWANLZRSGMMM-UONOGXRCSA-N 1 2 461.378 1.848 50 0 JDAALO COc1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCCC2)cc(OC)c1Br ZINC000058264080 195375146 /nfs/dbraw/zinc/37/51/46/195375146.db2.gz SYCWANLZRSGMMM-KBPBESRZSA-N 1 2 461.378 1.848 50 0 JDAALO COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CC[NH+](CCc3ccccn3)CC1)C=C2 ZINC000096224185 130000103 /nfs/dbraw/zinc/00/01/03/130000103.db2.gz UGYFQFOXRCEAMF-UHFFFAOYSA-N 1 2 450.539 1.841 50 0 JDAALO C[C@@H](NC(=O)c1ccccc1NC(=O)CN1CC[NH+](CC(=O)N2CCOCC2)CC1)c1ccccc1 ZINC000096307675 130057605 /nfs/dbraw/zinc/05/76/05/130057605.db2.gz QKUZWMZHUNBKSR-OAQYLSRUSA-N 1 2 493.608 1.593 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000096316487 130059144 /nfs/dbraw/zinc/05/91/44/130059144.db2.gz FEIWGDKESIVKQB-IBGZPJMESA-N 1 2 487.651 1.964 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000096316488 130059212 /nfs/dbraw/zinc/05/92/12/130059212.db2.gz FEIWGDKESIVKQB-LJQANCHMSA-N 1 2 487.651 1.964 50 0 JDAALO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc1OCC)[nH]c2=O ZINC000019796168 460818380 /nfs/dbraw/zinc/81/83/80/460818380.db2.gz BNRNXUUZRGQAQC-UHFFFAOYSA-N 1 2 474.587 1.611 50 0 fda JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@H](C)O)cc1)[N@H+](C)CC3)OCO2 ZINC000037133148 518128443 /nfs/dbraw/zinc/12/84/43/518128443.db2.gz HRHFNGMIFBZEGJ-DJJJIMSYSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@H](C)O)cc1)[N@@H+](C)CC3)OCO2 ZINC000037133148 518128447 /nfs/dbraw/zinc/12/84/47/518128447.db2.gz HRHFNGMIFBZEGJ-DJJJIMSYSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO CC(=O)c1ccc(N2CCN(C(=O)C[NH+]3CCN(CC(=O)Nc4cc(C)on4)CC3)CC2)c(F)c1 ZINC000022834002 518347664 /nfs/dbraw/zinc/34/76/64/518347664.db2.gz LFVXLHRMZQDCCU-UHFFFAOYSA-N 1 2 486.548 1.230 50 0 JDAALO CC(C)C(=O)N1CCCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926301 519465395 /nfs/dbraw/zinc/46/53/95/519465395.db2.gz REFCYOBHUGZJRZ-UHFFFAOYSA-N 1 2 456.566 1.926 50 0 JDAALO CC(C)N(C(C)C)S(=O)(=O)c1ccc(N2CCN(c3[nH+]cnc4c3cnn4C)CC2)nc1 ZINC000023618821 519582353 /nfs/dbraw/zinc/58/23/53/519582353.db2.gz DZPIDXBPRKVJHQ-UHFFFAOYSA-N 1 2 458.592 1.892 50 0 JDAALO CCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)ccc21 ZINC000033262700 519896584 /nfs/dbraw/zinc/89/65/84/519896584.db2.gz CCNBJBZTEPTEOX-LJQANCHMSA-N 1 2 497.625 1.986 50 0 JDAALO CCNS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000012412065 520051531 /nfs/dbraw/zinc/05/15/31/520051531.db2.gz NDGSCBKWPUMZIF-UHFFFAOYSA-N 1 2 459.568 1.991 50 0 JDAALO CCOC[C@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156016 520151331 /nfs/dbraw/zinc/15/13/31/520151331.db2.gz MUWIHCQUKWQKBE-MRXNPFEDSA-N 1 2 450.605 1.395 50 0 JDAALO CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)CC1 ZINC000012522168 520566459 /nfs/dbraw/zinc/56/64/59/520566459.db2.gz NOEVQUTYFZCCHY-INIZCTEOSA-N 1 2 484.644 1.300 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2=O)cc1 ZINC000009223500 520800708 /nfs/dbraw/zinc/80/07/08/520800708.db2.gz OKQJOLBMXUXSAA-IBGZPJMESA-N 1 2 485.610 1.814 50 0 JDAALO CCOC(=O)C[C@H]1[NH2+]CCN(CC(=O)Nc2c3cc(Cl)ccc3[nH]c2C(=O)OC)C1=O ZINC000012436727 520901081 /nfs/dbraw/zinc/90/10/81/520901081.db2.gz OCFOHZUFMPCGLJ-CQSZACIVSA-N 1 2 450.879 1.300 50 0 JDAALO CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CC[NH+](Cc3ccc4c(c3)CCO4)CC1)C2=O ZINC000022798781 520965205 /nfs/dbraw/zinc/96/52/05/520965205.db2.gz SDECVUUJVPYCRO-UHFFFAOYSA-N 1 2 455.559 1.271 50 0 JDAALO CCOc1ccc(NC(=O)N2CC(=O)N(CC(=O)NCC[NH+]3CCOCC3)c3ccccc32)cc1 ZINC000064971712 521080756 /nfs/dbraw/zinc/08/07/56/521080756.db2.gz AEMZUWGFLKUYAV-UHFFFAOYSA-N 1 2 481.553 1.919 50 0 JDAALO CCCn1c(N)c(C(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(=O)n(C)c1=O ZINC000022831184 521632415 /nfs/dbraw/zinc/63/24/15/521632415.db2.gz LGUPIKUNZYBCRS-CYBMUJFWSA-N 1 2 489.577 1.857 50 0 JDAALO CCCN1C(=O)c2c(C(=O)NCC[NH+]3CCOCC3)ncn2C[C@@]1(C)C(=O)NCc1ccc(C)cc1 ZINC000064953142 521701799 /nfs/dbraw/zinc/70/17/99/521701799.db2.gz SAFJSKIRSYOIJW-SANMLTNESA-N 1 2 496.612 1.194 50 0 JDAALO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc(F)ccc1F)CC2 ZINC000014988627 521781269 /nfs/dbraw/zinc/78/12/69/521781269.db2.gz ICLLRLJXDXXDKE-OAHLLOKOSA-N 1 2 475.492 1.829 50 0 JDAALO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@@H+](Cc1cc(F)ccc1F)CC2 ZINC000014988627 521781275 /nfs/dbraw/zinc/78/12/75/521781275.db2.gz ICLLRLJXDXXDKE-OAHLLOKOSA-N 1 2 475.492 1.829 50 0 JDAALO COc1cc(C[N@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCC3CC3)C2)cc2c1OCO2 ZINC000014746800 522364617 /nfs/dbraw/zinc/36/46/17/522364617.db2.gz RIBUJKVVBHBTDB-FQEVSTJZSA-N 1 2 473.570 1.876 50 0 JDAALO COc1cc(C[N@@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCC3CC3)C2)cc2c1OCO2 ZINC000014746800 522364625 /nfs/dbraw/zinc/36/46/25/522364625.db2.gz RIBUJKVVBHBTDB-FQEVSTJZSA-N 1 2 473.570 1.876 50 0 JDAALO CN(CC(=O)N1CCOCC1)C(=O)CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022788973 522443092 /nfs/dbraw/zinc/44/30/92/522443092.db2.gz ACGDLXWGAHJSRG-UHFFFAOYSA-N 1 2 486.563 1.989 50 0 JDAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)c1c(N)n(Cc3ccccc3)c(=O)n(C)c1=O)CC2 ZINC000033615805 523033339 /nfs/dbraw/zinc/03/33/39/523033339.db2.gz QBFVXPAQMJDACY-UHFFFAOYSA-N 1 2 464.522 1.436 50 0 JDAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)c1c(N)n(Cc3ccccc3)c(=O)n(C)c1=O)CC2 ZINC000033615805 523033348 /nfs/dbraw/zinc/03/33/48/523033348.db2.gz QBFVXPAQMJDACY-UHFFFAOYSA-N 1 2 464.522 1.436 50 0 JDAALO COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCC[NH+]5CCOCC5)CC4)c32)cc1 ZINC000033084922 523303943 /nfs/dbraw/zinc/30/39/43/523303943.db2.gz WDCBGSUQOMVUEO-UHFFFAOYSA-N 1 2 466.542 1.958 50 0 JDAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000022779712 523631328 /nfs/dbraw/zinc/63/13/28/523631328.db2.gz WOAYUCCBITVTLP-AREMUKBSSA-N 1 2 477.565 1.628 50 0 JDAALO COc1ccc(CC[C@]2(C)NC(=O)N(CN3CC[NH+](CC(=O)N4CCCCCC4)CC3)C2=O)cc1 ZINC000022796858 523983618 /nfs/dbraw/zinc/98/36/18/523983618.db2.gz AMHRSNUHFVDQPD-SANMLTNESA-N 1 2 485.629 1.916 50 0 JDAALO CN(C)C(=O)CN1C(=O)COc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc21 ZINC000035505432 523986407 /nfs/dbraw/zinc/98/64/07/523986407.db2.gz RAAHDYWIJNWSGU-UHFFFAOYSA-N 1 2 480.521 1.187 50 0 JDAALO CN(C)C(=O)C[NH+]1CCN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)CC1 ZINC000022791560 523987815 /nfs/dbraw/zinc/98/78/15/523987815.db2.gz XXMSIRCYQRPAOH-UHFFFAOYSA-N 1 2 487.196 1.654 50 0 JDAALO CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2[NH2+]CCOc2ccc(OC)cc2)cc1 ZINC000036593807 524018130 /nfs/dbraw/zinc/01/81/30/524018130.db2.gz WTZPSAGNIIOTCR-LEWJYISDSA-N 1 2 453.582 1.866 50 0 JDAALO C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000022931290 524091688 /nfs/dbraw/zinc/09/16/88/524091688.db2.gz DGXOKGNOXAARCZ-ZDUSSCGKSA-N 1 2 453.465 1.275 50 0 JDAALO C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022792016 524288573 /nfs/dbraw/zinc/28/85/73/524288573.db2.gz LTIMATCGUAFIAO-INIZCTEOSA-N 1 2 461.632 1.683 50 0 JDAALO COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023461481 524351829 /nfs/dbraw/zinc/35/18/29/524351829.db2.gz ZIGKXXMWNHUWNK-SFHVURJKSA-N 1 2 483.598 1.572 50 0 JDAALO Cc1cc(C)cc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccccc3)c2=O)c1 ZINC000036093936 524358229 /nfs/dbraw/zinc/35/82/29/524358229.db2.gz ROVSPBBHNAMPTF-UHFFFAOYSA-N 1 2 463.538 1.121 50 0 JDAALO COc1cn(CC(=O)NC[C@@H]2CCCO2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000022698737 524887424 /nfs/dbraw/zinc/88/74/24/524887424.db2.gz SHVKLDMAHARBFB-NRFANRHFSA-N 1 2 458.534 1.613 50 0 JDAALO C[C@]1(C2CCN(C(=O)c3ccc(N4CCCC4)cc3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000014881729 525238874 /nfs/dbraw/zinc/23/88/74/525238874.db2.gz PNENSRRGGHGVID-AREMUKBSSA-N 1 2 483.613 1.782 50 0 JDAALO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCOCC4)C3)s2)cc1 ZINC000033263279 525261171 /nfs/dbraw/zinc/26/11/71/525261171.db2.gz MVIOTFJNSDOXNL-KRWDZBQOSA-N 1 2 486.598 1.399 50 0 JDAALO Cc1ccccc1[C@]1(CC(=O)N2CC[NH+](CC(=O)N(C)C)CC2)CC(=O)N(Cc2ccccc2)C1=O ZINC000014883453 525448453 /nfs/dbraw/zinc/44/84/53/525448453.db2.gz KRHIXAFDQBZKPI-NDEPHWFRSA-N 1 2 490.604 1.814 50 0 JDAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000022788236 526216694 /nfs/dbraw/zinc/21/66/94/526216694.db2.gz QJHKCZGGNVTMIB-INIZCTEOSA-N 1 2 466.567 1.638 50 0 JDAALO Cc1nn([C@H](C)C(=O)NCC[NH+]2CCOCC2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033267366 526305305 /nfs/dbraw/zinc/30/53/05/526305305.db2.gz LDKLDPKEQYZAIW-LJQANCHMSA-N 1 2 475.553 1.691 50 0 JDAALO O=C(NCCN1CCOCC1)c1ccc2cc[nH+]c(N3CCN(C(=O)c4ccco4)CC3)c2c1 ZINC000065002595 526320052 /nfs/dbraw/zinc/32/00/52/526320052.db2.gz LWJDCWYQOZRRNV-UHFFFAOYSA-N 1 2 463.538 1.852 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000014988614 526321287 /nfs/dbraw/zinc/32/12/87/526321287.db2.gz XBZDEPZPWGYUFK-UHFFFAOYSA-N 1 2 462.510 1.997 50 0 JDAALO O=C(NC[C@@H]1CCCO1)c1cc(NS(=O)(=O)c2cccs2)ccc1N1CC[NH2+]CC1 ZINC000033121084 526520675 /nfs/dbraw/zinc/52/06/75/526520675.db2.gz WPHBKHBYHHBIDE-INIZCTEOSA-N 1 2 450.586 1.867 50 0 JDAALO Cc1nc(-c2ccc(C)c(S(=O)(=O)NCC(=O)N3CCN(c4cccc[nH+]4)CC3)c2)no1 ZINC000033276159 526567120 /nfs/dbraw/zinc/56/71/20/526567120.db2.gz QEBKHZRNKGEQOG-UHFFFAOYSA-N 1 2 456.528 1.376 50 0 JDAALO O=C(CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000035481819 526691034 /nfs/dbraw/zinc/69/10/34/526691034.db2.gz VENDMTDHAMWYKZ-UHFFFAOYSA-N 1 2 469.571 1.350 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000022792411 526768961 /nfs/dbraw/zinc/76/89/61/526768961.db2.gz WNMMVPOMEIHJCI-UHFFFAOYSA-N 1 2 477.631 1.040 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)NCc1ccccc1 ZINC000022789694 526769417 /nfs/dbraw/zinc/76/94/17/526769417.db2.gz ZVTLXVWUQOZKNX-UHFFFAOYSA-N 1 2 479.581 1.032 50 0 JDAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000021847472 526776556 /nfs/dbraw/zinc/77/65/56/526776556.db2.gz FLYASPVCBOXOJZ-UHFFFAOYSA-N 1 2 486.594 1.956 50 0 JDAALO O=C(C[NH+]1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1)N1CCOCC1 ZINC000022780914 526777239 /nfs/dbraw/zinc/77/72/39/526777239.db2.gz CQRDTVWHISMEHE-UHFFFAOYSA-N 1 2 453.568 1.628 50 0 JDAALO O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000049389178 526782964 /nfs/dbraw/zinc/78/29/64/526782964.db2.gz WPIHCGRBCXTXCK-UHFFFAOYSA-N 1 2 466.494 1.730 50 0 JDAALO NC(=O)CCn1c(SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)nnc1C1CC1 ZINC000022749438 526876514 /nfs/dbraw/zinc/87/65/14/526876514.db2.gz DBINAVXUOFDPPR-UHFFFAOYSA-N 1 2 458.588 1.346 50 0 JDAALO O=C1N[C@@H](COCc2ccccc2)C(=O)N2CC[N@@H+](Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12 ZINC000014741508 527082591 /nfs/dbraw/zinc/08/25/91/527082591.db2.gz OERXNMLPRYXNMU-XZOQPEGZSA-N 1 2 463.513 1.739 50 0 JDAALO O=C1N[C@@H](COCc2ccccc2)C(=O)N2CC[N@H+](Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12 ZINC000014741508 527082599 /nfs/dbraw/zinc/08/25/99/527082599.db2.gz OERXNMLPRYXNMU-XZOQPEGZSA-N 1 2 463.513 1.739 50 0 JDAALO Cn1c2ccccc2c2cnn(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)c21 ZINC000020415708 527110465 /nfs/dbraw/zinc/11/04/65/527110465.db2.gz VRKVMJMLTRAACH-UHFFFAOYSA-N 1 2 459.506 1.961 50 0 JDAALO O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCOCC3)C2)s1 ZINC000033263201 527205268 /nfs/dbraw/zinc/20/52/68/527205268.db2.gz NSFQSXPDJAEGHX-HNNXBMFYSA-N 1 2 490.561 1.230 50 0 JDAALO NS(=O)(=O)c1ccc(CCNC(=O)C[NH+]2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000022790412 527310752 /nfs/dbraw/zinc/31/07/52/527310752.db2.gz YCVSLBNKFLRQMY-UHFFFAOYSA-N 1 2 484.544 1.829 50 0 JDAALO O=C(Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)NCC[NH+]1CCOCC1 ZINC000033068576 527349928 /nfs/dbraw/zinc/34/99/28/527349928.db2.gz FSZPYBFAAKUXJM-UHFFFAOYSA-N 1 2 456.930 1.313 50 0 JDAALO O=C(NCCC[NH+]1CCOCC1)[C@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O ZINC000012468512 527670524 /nfs/dbraw/zinc/67/05/24/527670524.db2.gz CWKJVZNRBRJYTN-IBGZPJMESA-N 1 2 462.344 1.873 50 0 JDAALO Cc1c(NS(=O)(=O)c2cccc(C(=O)N3CC[NH+](C)CC3)c2)c(=O)n(-c2ccccc2)n1C ZINC000002653583 554269667 /nfs/dbraw/zinc/26/96/67/554269667.db2.gz UAKJBVIHCKDTNC-UHFFFAOYSA-N 1 2 469.567 1.673 50 0 JDAALO COc1ccc(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccn2C)cc1S(=O)(=O)N1CCOCC1 ZINC000009050118 554871624 /nfs/dbraw/zinc/87/16/24/554871624.db2.gz XWQYWXUQTYNYMJ-LJQANCHMSA-N 1 2 462.572 1.830 50 0 JDAALO COc1ccc(NC(=O)C[N@H+]2CCC[C@@H]2c2cccn2C)cc1S(=O)(=O)N1CCOCC1 ZINC000009050118 554871626 /nfs/dbraw/zinc/87/16/26/554871626.db2.gz XWQYWXUQTYNYMJ-LJQANCHMSA-N 1 2 462.572 1.830 50 0 JDAALO CCn1cc(C(=O)N[C@@H](C)C(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c2cc3c(cc21)OCO3 ZINC000009184318 554956513 /nfs/dbraw/zinc/95/65/13/554956513.db2.gz NDCFVTRBGWSWFT-INIZCTEOSA-N 1 2 477.521 1.612 50 0 JDAALO CCN1c2ccc(Br)cc2[C@@H](NC(=O)C(=O)N2CCN(c3cccc[nH+]3)CC2)C1=O ZINC000009184237 554956522 /nfs/dbraw/zinc/95/65/22/554956522.db2.gz XJZFKJJHUVIWQG-GOSISDBHSA-N 1 2 472.343 1.717 50 0 JDAALO CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N3CCN(c4cccc[nH+]4)CC3)cc2C[C@H]1C ZINC000009396901 555159349 /nfs/dbraw/zinc/15/93/49/555159349.db2.gz NKYQGUITAOXMCP-QGZVFWFLSA-N 1 2 471.583 1.348 50 0 JDAALO O=C(C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)Nc1ccc2c(c1)OCCO2 ZINC000009419534 555186430 /nfs/dbraw/zinc/18/64/30/555186430.db2.gz AHJNYVWFXJZLDD-UHFFFAOYSA-N 1 2 450.495 1.983 50 0 JDAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[NH+]1CCN(c2ccccn2)CC1 ZINC000009491279 555268539 /nfs/dbraw/zinc/26/85/39/555268539.db2.gz JTODRQQIOFEMNN-SFHVURJKSA-N 1 2 459.572 1.252 50 0 JDAALO O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000009502333 555286880 /nfs/dbraw/zinc/28/68/80/555286880.db2.gz XSWMBWJXTXSIBC-UHFFFAOYSA-N 1 2 499.593 1.903 50 0 JDAALO CCOC(=O)C1CC[NH+](CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1 ZINC000009510155 555299218 /nfs/dbraw/zinc/29/92/18/555299218.db2.gz LQILMYFLKIFSPT-UHFFFAOYSA-N 1 2 451.568 1.039 50 0 JDAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000009666791 555380160 /nfs/dbraw/zinc/38/01/60/555380160.db2.gz FPPXQQQOSKLHIA-VWLOTQADSA-N 1 2 478.553 1.787 50 0 JDAALO COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)N1CCN(c3cccc[nH+]3)CC1)c2=O ZINC000009589643 555402999 /nfs/dbraw/zinc/40/29/99/555402999.db2.gz FZZVZMNNQWRULP-UHFFFAOYSA-N 1 2 479.537 1.781 50 0 JDAALO COc1cc(C[N@H+](C)CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCc1ccccc1 ZINC000009683313 555411336 /nfs/dbraw/zinc/41/13/36/555411336.db2.gz VCGZSTLZEYIRQZ-UHFFFAOYSA-N 1 2 452.511 1.569 50 0 JDAALO COc1cc(C[N@@H+](C)CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCc1ccccc1 ZINC000009683313 555411339 /nfs/dbraw/zinc/41/13/39/555411339.db2.gz VCGZSTLZEYIRQZ-UHFFFAOYSA-N 1 2 452.511 1.569 50 0 JDAALO Nc1nnc(SCc2cc(=O)[nH]c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)s1 ZINC000009614658 555451450 /nfs/dbraw/zinc/45/14/50/555451450.db2.gz HPIDBAIOBXBJQG-UHFFFAOYSA-N 1 2 459.557 1.547 50 0 JDAALO O=C(CCc1nnc2ccc(NCCCN3CCCC3=O)nn21)N1CCN(c2cccc[nH+]2)CC1 ZINC000009746425 555478451 /nfs/dbraw/zinc/47/84/51/555478451.db2.gz UXWUKDNIWLXFON-UHFFFAOYSA-N 1 2 477.573 1.225 50 0 JDAALO CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C2)cc1Cl ZINC000013567130 555504237 /nfs/dbraw/zinc/50/42/37/555504237.db2.gz CVFJMZSIJPIWIJ-MRXNPFEDSA-N 1 2 459.996 1.588 50 0 JDAALO COCCN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3ccncc3)CC2)(c2ccccc2C)C1=O ZINC000019853365 555512205 /nfs/dbraw/zinc/51/22/05/555512205.db2.gz KCFYJWJRQULWKR-AREMUKBSSA-N 1 2 464.566 1.768 50 0 JDAALO Cn1c2nc(SCC[NH+]3CCOCC3)n(Cc3cccc(Br)c3)c2c(=O)[nH]c1=O ZINC000019879180 555524856 /nfs/dbraw/zinc/52/48/56/555524856.db2.gz FWVZAMXXASBZMT-UHFFFAOYSA-N 1 2 480.388 1.658 50 0 JDAALO CN(C)S(=O)(=O)N1CC[NH+](C[C@H](O)COc2ccc3cc(Br)ccc3c2)CC1 ZINC000019908945 555536725 /nfs/dbraw/zinc/53/67/25/555536725.db2.gz KCHWYKWDELVQRY-SFHVURJKSA-N 1 2 472.405 1.766 50 0 JDAALO CN(C)S(=O)(=O)N1CC[NH+](C[C@@H](O)COc2ccc3cc(Br)ccc3c2)CC1 ZINC000019908943 555536759 /nfs/dbraw/zinc/53/67/59/555536759.db2.gz KCHWYKWDELVQRY-GOSISDBHSA-N 1 2 472.405 1.766 50 0 JDAALO CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)N1CC[NH+](C)CC1 ZINC000013653518 555554077 /nfs/dbraw/zinc/55/40/77/555554077.db2.gz HZEUISBVKWSQFX-VFNWGFHPSA-N 1 2 456.543 1.669 50 0 JDAALO CCOc1cc(/C=C2\SC(=N)N(c3nonc3N)C2=O)ccc1OCC[NH+]1CCOCC1 ZINC000019938763 555557222 /nfs/dbraw/zinc/55/72/22/555557222.db2.gz GHNKMKWEKXBOFY-JVHNBCIUSA-N 1 2 460.516 1.817 50 0 JDAALO COc1ccc(C)cc1N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O ZINC000019973433 555575794 /nfs/dbraw/zinc/57/57/94/555575794.db2.gz YVXPLABDPMIOAG-UHFFFAOYSA-N 1 2 475.567 1.843 50 0 JDAALO COc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccccc2)cc1OC ZINC000019991432 555576583 /nfs/dbraw/zinc/57/65/83/555576583.db2.gz IFADHTLUMRAWMQ-UHFFFAOYSA-N 1 2 463.556 1.348 50 0 JDAALO Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013691304 555585505 /nfs/dbraw/zinc/58/55/05/555585505.db2.gz KBLTZXJNQSWXHA-INIZCTEOSA-N 1 2 464.569 1.213 50 0 JDAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cn3C2CC2)CC1 ZINC000013720618 555596336 /nfs/dbraw/zinc/59/63/36/555596336.db2.gz GEIHTPCKLYVYCG-DEOSSOPVSA-N 1 2 490.601 1.924 50 0 JDAALO CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013721986 555597860 /nfs/dbraw/zinc/59/78/60/555597860.db2.gz WDNUXQQUHGQBQR-UHFFFAOYSA-N 1 2 480.568 1.058 50 0 JDAALO Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013734464 555605500 /nfs/dbraw/zinc/60/55/00/555605500.db2.gz NEPXCQLTWFPTSL-UHFFFAOYSA-N 1 2 478.596 1.604 50 0 JDAALO Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2)cn1 ZINC000020045174 555616232 /nfs/dbraw/zinc/61/62/32/555616232.db2.gz WQFQGXNYNKSQHD-GOSISDBHSA-N 1 2 466.007 1.819 50 0 JDAALO COc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000020046309 555616895 /nfs/dbraw/zinc/61/68/95/555616895.db2.gz QIACSEHDKCVTAR-UHFFFAOYSA-N 1 2 475.567 1.697 50 0 JDAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000010157511 555638205 /nfs/dbraw/zinc/63/82/05/555638205.db2.gz RJOPRUHMLBIXOR-LEWJYISDSA-N 1 2 467.526 1.627 50 0 JDAALO C[NH+]1CCN(n2c3c(c(SCC(=O)Nc4ccc5c(c4)OCCO5)nc2=O)CCC3)CC1 ZINC000010255093 555662786 /nfs/dbraw/zinc/66/27/86/555662786.db2.gz QBBFYQCCXHTJJK-UHFFFAOYSA-N 1 2 457.556 1.117 50 0 JDAALO CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCCC3)c1 ZINC000010255208 555662939 /nfs/dbraw/zinc/66/29/39/555662939.db2.gz UDUKFDMGIHCOEB-UHFFFAOYSA-N 1 2 455.584 1.939 50 0 JDAALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c3c2CCCC3)CC1 ZINC000010255165 555663060 /nfs/dbraw/zinc/66/30/60/555663060.db2.gz LIYSRZVKNWAOPC-UHFFFAOYSA-N 1 2 471.583 1.508 50 0 JDAALO CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCCC3)c1 ZINC000010255167 555663080 /nfs/dbraw/zinc/66/30/80/555663080.db2.gz ASTOGTQNQSFFDS-UHFFFAOYSA-N 1 2 470.599 1.695 50 0 JDAALO CCOC(=O)C1C(C[NH+]2CCC(C(N)=O)CC2)=NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 ZINC000013960841 555664893 /nfs/dbraw/zinc/66/48/93/555664893.db2.gz WKKGTZGGFPAHLY-HXUWFJFHSA-N 1 2 460.531 1.210 50 0 JDAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)CCc1c(C)nc2ncnn2c1C ZINC000014084203 555683218 /nfs/dbraw/zinc/68/32/18/555683218.db2.gz MCIOKYKKTZQENE-UHFFFAOYSA-N 1 2 487.586 1.257 50 0 JDAALO COc1ccc(C[NH+]2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000014115333 555691742 /nfs/dbraw/zinc/69/17/42/555691742.db2.gz BUEXNGQBFGONNX-UHFFFAOYSA-N 1 2 475.567 1.479 50 0 JDAALO COc1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000020216349 555712402 /nfs/dbraw/zinc/71/24/02/555712402.db2.gz JQISOWFPYXFXET-UHFFFAOYSA-N 1 2 461.522 1.948 50 0 JDAALO COc1ccc(OCCC[NH+]2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000014200425 555732002 /nfs/dbraw/zinc/73/20/02/555732002.db2.gz XVYHHJLPCSKORC-UHFFFAOYSA-N 1 2 469.585 1.118 50 0 JDAALO CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CC[NH+](Cc3ccccc3)CC1)cn2C ZINC000020240208 555734847 /nfs/dbraw/zinc/73/48/47/555734847.db2.gz SWKDYOJMPOAIOL-UHFFFAOYSA-N 1 2 468.579 1.747 50 0 JDAALO CCn1cc(C(=O)N2CC[NH+](CC)CC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000020240378 555735158 /nfs/dbraw/zinc/73/51/58/555735158.db2.gz OVGHSCIIYXKYBE-UHFFFAOYSA-N 1 2 460.600 1.974 50 0 JDAALO CC[NH+]1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCCCC4)cc3c2=O)CC1 ZINC000020240302 555735229 /nfs/dbraw/zinc/73/52/29/555735229.db2.gz HFLIHTQVQUNZKN-UHFFFAOYSA-N 1 2 460.600 1.881 50 0 JDAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1ccc2c(c1)NC(=O)CS2 ZINC000014228624 555736048 /nfs/dbraw/zinc/73/60/48/555736048.db2.gz KCMUXVHKXPAXGI-UHFFFAOYSA-N 1 2 490.607 1.984 50 0 JDAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COCc3ccc(OC)cc3)CC2)cc1 ZINC000014247109 555750660 /nfs/dbraw/zinc/75/06/60/555750660.db2.gz ZTALUDULTLSPPG-HXUWFJFHSA-N 1 2 464.584 1.978 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283690 555753131 /nfs/dbraw/zinc/75/31/31/555753131.db2.gz YJWXKKHCTBAYKS-LJQANCHMSA-N 1 2 461.515 1.714 50 0 JDAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283690 555753133 /nfs/dbraw/zinc/75/31/33/555753133.db2.gz YJWXKKHCTBAYKS-LJQANCHMSA-N 1 2 461.515 1.714 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1-c1nnc2c3ccccc3c(C)nn12 ZINC000020292394 555761936 /nfs/dbraw/zinc/76/19/36/555761936.db2.gz YXKDUPCQAJHYCS-UHFFFAOYSA-N 1 2 466.567 1.860 50 0 JDAALO C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000011526462 555785803 /nfs/dbraw/zinc/78/58/03/555785803.db2.gz KSXGEENFOTUKSB-INIZCTEOSA-N 1 2 462.547 1.712 50 0 JDAALO COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2cn3ccccc3[nH+]2)c1OC ZINC000011664866 555794657 /nfs/dbraw/zinc/79/46/57/555794657.db2.gz SRCMTUIEOTWMLJ-LJQANCHMSA-N 1 2 451.527 1.401 50 0 JDAALO O=C(Cc1ccc(F)cc1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1 ZINC000011665985 555795571 /nfs/dbraw/zinc/79/55/71/555795571.db2.gz VCWPIWCEJCXLOD-UHFFFAOYSA-N 1 2 461.505 1.441 50 0 JDAALO Cc1nc(C)c(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCN(c3ncccn3)CC2)s1 ZINC000011666068 555795980 /nfs/dbraw/zinc/79/59/80/555795980.db2.gz CBODDLYKDYNHDY-UHFFFAOYSA-N 1 2 464.559 1.446 50 0 JDAALO CS(=O)(=O)CC[C@H](C(=O)NCc1ccc(C[NH+]2CCOCC2)o1)N1Cc2ccccc2C1=O ZINC000020531510 555799389 /nfs/dbraw/zinc/79/93/89/555799389.db2.gz DJAIXWNVJOMAQZ-OAQYLSRUSA-N 1 2 475.567 1.187 50 0 JDAALO O=C1N[C@@H](COCc2ccccc2)C(=O)N2CC[N@@H+](Cc3cnn(-c4ccccc4F)c3)C[C@H]12 ZINC000014530389 555817013 /nfs/dbraw/zinc/81/70/13/555817013.db2.gz ZJMPOCDPUXAETR-JTHBVZDNSA-N 1 2 463.513 1.739 50 0 JDAALO O=C1N[C@@H](COCc2ccccc2)C(=O)N2CC[N@H+](Cc3cnn(-c4ccccc4F)c3)C[C@H]12 ZINC000014530389 555817017 /nfs/dbraw/zinc/81/70/17/555817017.db2.gz ZJMPOCDPUXAETR-JTHBVZDNSA-N 1 2 463.513 1.739 50 0 JDAALO O=C([C@H]1CCCN(c2cccc[nH+]2)C1)N1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCC2CC2)C1 ZINC000014534121 555822480 /nfs/dbraw/zinc/82/24/80/555822480.db2.gz HIIZFDXBAFCRAR-GOTSBHOMSA-N 1 2 497.640 1.777 50 0 JDAALO COc1ccc(C[N@H+]2CCc3c(C(=O)NCc4nonc4C)c(OC)cc(=O)n3CC2)cc1F ZINC000020600481 555841867 /nfs/dbraw/zinc/84/18/67/555841867.db2.gz LIOAMBQWSNTALZ-UHFFFAOYSA-N 1 2 471.489 1.684 50 0 JDAALO COc1ccc(C[N@@H+]2CCc3c(C(=O)NCc4nonc4C)c(OC)cc(=O)n3CC2)cc1F ZINC000020600481 555841871 /nfs/dbraw/zinc/84/18/71/555841871.db2.gz LIOAMBQWSNTALZ-UHFFFAOYSA-N 1 2 471.489 1.684 50 0 JDAALO CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CC[NH+](CC)CC)c3=O)CC1 ZINC000020645533 555846851 /nfs/dbraw/zinc/84/68/51/555846851.db2.gz QRADIDXHKDKYDQ-UHFFFAOYSA-N 1 2 461.588 1.941 50 0 JDAALO O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000022088969 555872995 /nfs/dbraw/zinc/87/29/95/555872995.db2.gz PJWUEYNGXYXJMM-UHFFFAOYSA-N 1 2 450.539 1.766 50 0 JDAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CSc3nnnn3C[C@H]3CCCO3)CC2)cc1OC ZINC000022093230 555873356 /nfs/dbraw/zinc/87/33/56/555873356.db2.gz GLVDWLUZHZCLDN-GOSISDBHSA-N 1 2 476.603 1.614 50 0 JDAALO COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000011997924 555879978 /nfs/dbraw/zinc/87/99/78/555879978.db2.gz LTVJEJQJJOWJQJ-MRXNPFEDSA-N 1 2 483.568 1.470 50 0 JDAALO Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@H](c1ccco1)[NH+](C)C ZINC000011998018 555880396 /nfs/dbraw/zinc/88/03/96/555880396.db2.gz DGCJUJRPQAKTSX-GOEBONIOSA-N 1 2 455.558 1.482 50 0 JDAALO Cc1sc2nc(CN3CC[NH+](CC(=O)NCc4ccc5c(c4)OCO5)CC3)[nH]c(=O)c2c1C ZINC000022246955 555897038 /nfs/dbraw/zinc/89/70/38/555897038.db2.gz LQMWOUJGEUFPLK-UHFFFAOYSA-N 1 2 469.567 1.764 50 0 JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@@H](C)O)cc1)[N@H+](C)CC3)OCO2 ZINC000015414800 555906502 /nfs/dbraw/zinc/90/65/02/555906502.db2.gz HRHFNGMIFBZEGJ-YJYMSZOUSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@@H](C)O)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414800 555906505 /nfs/dbraw/zinc/90/65/05/555906505.db2.gz HRHFNGMIFBZEGJ-YJYMSZOUSA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(N4C(=O)CCC4=O)c1)[N@H+](C)CC3)OCO2 ZINC000015415514 555907303 /nfs/dbraw/zinc/90/73/03/555907303.db2.gz DEGLZDAZQAUDAD-HXUWFJFHSA-N 1 2 462.466 1.630 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(N4C(=O)CCC4=O)c1)[N@@H+](C)CC3)OCO2 ZINC000015415514 555907305 /nfs/dbraw/zinc/90/73/05/555907305.db2.gz DEGLZDAZQAUDAD-HXUWFJFHSA-N 1 2 462.466 1.630 50 0 biogenic JDAALO COCCN1C(=O)C[C@@](CC(=O)N2CCN(c3cccc[nH+]3)CC2)(c2ccccc2C)C1=O ZINC000012100385 555907723 /nfs/dbraw/zinc/90/77/23/555907723.db2.gz AFFCXBIYIMQOJV-VWLOTQADSA-N 1 2 450.539 1.772 50 0 JDAALO Cc1cc(C)cc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)c1 ZINC000022386146 555928503 /nfs/dbraw/zinc/92/85/03/555928503.db2.gz KWQASQLVNGMXFA-GOSISDBHSA-N 1 2 452.559 1.634 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022406087 555929193 /nfs/dbraw/zinc/92/91/93/555929193.db2.gz NSCRIJLGGSHMGI-UHFFFAOYSA-N 1 2 454.506 1.286 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022406707 555929533 /nfs/dbraw/zinc/92/95/33/555929533.db2.gz DZLDUZCTFFPXJK-UHFFFAOYSA-N 1 2 470.961 1.800 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccccc2F)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022409188 555929968 /nfs/dbraw/zinc/92/99/68/555929968.db2.gz NINUAGDTKAEGAS-UHFFFAOYSA-N 1 2 454.506 1.286 50 0 JDAALO COCCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851467 555957529 /nfs/dbraw/zinc/95/75/29/555957529.db2.gz PXQNRMHOISOLQA-NRFANRHFSA-N 1 2 486.544 1.687 50 0 JDAALO COc1ccc(C[NH+]2CCN([C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 ZINC000022926384 555977887 /nfs/dbraw/zinc/97/78/87/555977887.db2.gz ZPUZTIVHVXVUHC-NRFANRHFSA-N 1 2 486.638 1.734 50 0 JDAALO COc1ccc(CN2CC[NH+]([C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 ZINC000022926384 555977888 /nfs/dbraw/zinc/97/78/88/555977888.db2.gz ZPUZTIVHVXVUHC-NRFANRHFSA-N 1 2 486.638 1.734 50 0 JDAALO C=C1C(N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)=NS(=O)(=O)C1c1ccc(Cl)cc1 ZINC000015732998 555977954 /nfs/dbraw/zinc/97/79/54/555977954.db2.gz UJUYVELOSGDWBI-UHFFFAOYSA-N 1 2 481.018 1.973 50 0 JDAALO C[C@@H](C(=O)Nc1ccc(Br)cc1F)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022928678 555979867 /nfs/dbraw/zinc/97/98/67/555979867.db2.gz DXHQOUOVKIKEHS-AWEZNQCLSA-N 1 2 457.344 1.392 50 0 JDAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022928718 555980112 /nfs/dbraw/zinc/98/01/12/555980112.db2.gz ONGFRRSNSKWQEA-XMMPIXPASA-N 1 2 465.510 1.031 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)N2C(C)=O ZINC000015775919 555995307 /nfs/dbraw/zinc/99/53/07/555995307.db2.gz HWDAEBZLHYIYPO-QFIPXVFZSA-N 1 2 485.610 1.739 50 0 JDAALO COC(=O)c1ccc(NC(=O)CN(C(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022996715 555996548 /nfs/dbraw/zinc/99/65/48/555996548.db2.gz PKKOZYUNKCQENQ-UHFFFAOYSA-N 1 2 488.566 1.778 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3csc(NC(=O)C4CC4)n3)cc2)CC1 ZINC000023056071 556003527 /nfs/dbraw/zinc/00/35/27/556003527.db2.gz ZEWGEHSYYRFQTB-UHFFFAOYSA-N 1 2 477.612 1.999 50 0 JDAALO O=C(C1CCN(S(=O)(=O)N2CCCC2)CC1)N1CC[NH+](Cc2noc3ccccc32)CC1 ZINC000015828261 556015552 /nfs/dbraw/zinc/01/55/52/556015552.db2.gz CCFXQBCLHBKEQH-UHFFFAOYSA-N 1 2 461.588 1.525 50 0 JDAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCC[NH+]3CCOCC3)c12 ZINC000023128228 556016979 /nfs/dbraw/zinc/01/69/79/556016979.db2.gz GODCGCBTCKYNHW-IBGZPJMESA-N 1 2 483.594 1.828 50 0 JDAALO O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023157109 556025578 /nfs/dbraw/zinc/02/55/78/556025578.db2.gz FSIJBARXAQXTCP-VWLOTQADSA-N 1 2 462.506 1.453 50 0 JDAALO CCn1c(C[NH+]2CCC(C(=O)OC)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012548203 556025672 /nfs/dbraw/zinc/02/56/72/556025672.db2.gz DBTJKIYNRRMFSH-UHFFFAOYSA-N 1 2 450.561 1.462 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc21 ZINC000023212145 556031475 /nfs/dbraw/zinc/03/14/75/556031475.db2.gz KBJOIMIIWWAYSN-UHFFFAOYSA-N 1 2 462.572 1.155 50 0 JDAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CC[NH+]([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000023254047 556035220 /nfs/dbraw/zinc/03/52/20/556035220.db2.gz WKDJJUBPLXCEHT-HDICACEKSA-N 1 2 496.564 1.471 50 0 JDAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000023254047 556035223 /nfs/dbraw/zinc/03/52/23/556035223.db2.gz WKDJJUBPLXCEHT-HDICACEKSA-N 1 2 496.564 1.471 50 0 JDAALO COCCCN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3cccnc3)CC2)(c2ccccc2OC)C1=O ZINC000023337825 556047157 /nfs/dbraw/zinc/04/71/57/556047157.db2.gz IDZNIOFAQBWHDY-MHZLTWQESA-N 1 2 494.592 1.858 50 0 JDAALO COc1ccc(OC)c(CC(=O)N2CCOc3ccc(C[NH+]4CCN(CCO)CC4)cc3C2)c1 ZINC000023362969 556049860 /nfs/dbraw/zinc/04/98/60/556049860.db2.gz KSJDYYIGZMPCDV-UHFFFAOYSA-N 1 2 469.582 1.777 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COCc3ccc4c(c3)OCO4)CC2)c(C)c1 ZINC000023387652 556050873 /nfs/dbraw/zinc/05/08/73/556050873.db2.gz BUDKCEWVJPSSGY-HXUWFJFHSA-N 1 2 462.568 1.916 50 0 JDAALO CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023462202 556072739 /nfs/dbraw/zinc/07/27/39/556072739.db2.gz AVSKKSJTZIVWFL-SFHVURJKSA-N 1 2 457.485 1.745 50 0 JDAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@@H]1c1ccc2c(c1)OCO2 ZINC000023666992 556082703 /nfs/dbraw/zinc/08/27/03/556082703.db2.gz LELJXKLINANUON-IBGZPJMESA-N 1 2 469.494 1.085 50 0 JDAALO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CC[NH+](Cc4cccs4)CC3)c2)CC1 ZINC000023735424 556086432 /nfs/dbraw/zinc/08/64/32/556086432.db2.gz RVJQGXHBPDGTAY-UHFFFAOYSA-N 1 2 476.624 1.559 50 0 JDAALO COc1ccc(S(=O)(=O)NCCC(=O)N2CC[NH+](Cc3cccs3)CC2)cc1OC ZINC000023736260 556086507 /nfs/dbraw/zinc/08/65/07/556086507.db2.gz UCWTWBBNKHBSKV-UHFFFAOYSA-N 1 2 453.586 1.778 50 0 JDAALO C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)[N@@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000012590837 556087007 /nfs/dbraw/zinc/08/70/07/556087007.db2.gz CJCVUCBXESOJBC-HNNXBMFYSA-N 1 2 478.537 1.836 50 0 JDAALO C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)[N@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000012590837 556087008 /nfs/dbraw/zinc/08/70/08/556087008.db2.gz CJCVUCBXESOJBC-HNNXBMFYSA-N 1 2 478.537 1.836 50 0 JDAALO O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CC[NH+](Cc2cccs2)CC1 ZINC000023846436 556092083 /nfs/dbraw/zinc/09/20/83/556092083.db2.gz JFBYPISBPVCUNU-UHFFFAOYSA-N 1 2 465.597 1.922 50 0 JDAALO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)CC1 ZINC000023865675 556094053 /nfs/dbraw/zinc/09/40/53/556094053.db2.gz MZNVMRZSUUNSIO-UHFFFAOYSA-N 1 2 470.595 1.497 50 0 JDAALO O=C(CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)NC[C@H]1CCCO1 ZINC000023865809 556094198 /nfs/dbraw/zinc/09/41/98/556094198.db2.gz LDKJWLAEGKWEQQ-HXUWFJFHSA-N 1 2 490.651 1.975 50 0 JDAALO O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023866387 556094772 /nfs/dbraw/zinc/09/47/72/556094772.db2.gz VYWVFPMMIQWNAT-UHFFFAOYSA-N 1 2 471.579 1.600 50 0 JDAALO O=C(CSc1nnnn1-c1cccc(F)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023908445 556100100 /nfs/dbraw/zinc/10/01/00/556100100.db2.gz LPMJJGSBQGZARL-UHFFFAOYSA-N 1 2 456.503 1.967 50 0 JDAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000023934736 556101425 /nfs/dbraw/zinc/10/14/25/556101425.db2.gz QEBIZRAJCMCILX-UHFFFAOYSA-N 1 2 493.593 1.834 50 0 JDAALO CCn1c(CCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nc2cc(S(N)(=O)=O)ccc21 ZINC000023936703 556103069 /nfs/dbraw/zinc/10/30/69/556103069.db2.gz DPWKONXVDPHTJB-UHFFFAOYSA-N 1 2 485.610 1.785 50 0 JDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000023968167 556108306 /nfs/dbraw/zinc/10/83/06/556108306.db2.gz IYHZQAUANISZID-OAQYLSRUSA-N 1 2 468.579 1.749 50 0 JDAALO CCn1c(=O)c2cccnc2nc1SCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023994888 556115085 /nfs/dbraw/zinc/11/50/85/556115085.db2.gz QXCQKFFRCSNYNG-UHFFFAOYSA-N 1 2 467.551 1.977 50 0 JDAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000023995538 556115454 /nfs/dbraw/zinc/11/54/54/556115454.db2.gz JRZZCUBTTOITAQ-OAQYLSRUSA-N 1 2 477.558 1.650 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)N[C@@H]3CCOc4ccccc43)nc2)CC1 ZINC000024171825 556124867 /nfs/dbraw/zinc/12/48/67/556124867.db2.gz RRESDGANTXJHMF-GOSISDBHSA-N 1 2 462.597 1.750 50 0 JDAALO CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000024528142 556134298 /nfs/dbraw/zinc/13/42/98/556134298.db2.gz XVMQQZGWUFQPHY-QFIPXVFZSA-N 1 2 474.583 1.500 50 0 JDAALO O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000024572668 556136203 /nfs/dbraw/zinc/13/62/03/556136203.db2.gz CJZNLSCFLCWKDR-UHFFFAOYSA-N 1 2 480.631 1.928 50 0 JDAALO CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000012930861 556147888 /nfs/dbraw/zinc/14/78/88/556147888.db2.gz XQRNZTPTNJWESO-UHFFFAOYSA-N 1 2 484.500 1.751 50 0 JDAALO COC(=O)c1sc(NC(=O)CC[NH+]2CCN(C(=O)c3ccccn3)CC2)c(C(=O)OC)c1C ZINC000012947818 556158255 /nfs/dbraw/zinc/15/82/55/556158255.db2.gz KGOUFFDGUKRQHQ-UHFFFAOYSA-N 1 2 474.539 1.811 50 0 JDAALO O=C(CNC(=O)c1ccc(Br)o1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012953082 556160842 /nfs/dbraw/zinc/16/08/42/556160842.db2.gz HOTODZOUJPWKPT-UHFFFAOYSA-N 1 2 450.289 1.845 50 0 JDAALO CCn1cc(C(=O)N[C@H](CCSC)C(=O)NCCc2c[nH+]c[nH]2)c(=O)c2cc3c(cc21)OCO3 ZINC000025108117 556179804 /nfs/dbraw/zinc/17/98/04/556179804.db2.gz SJDASYRZDFRJHW-QGZVFWFLSA-N 1 2 485.566 1.684 50 0 JDAALO CCn1cc(C(=O)N[C@H](CCSC)C(=O)NCCc2c[nH]c[nH+]2)c(=O)c2cc3c(cc21)OCO3 ZINC000025108117 556179805 /nfs/dbraw/zinc/17/98/05/556179805.db2.gz SJDASYRZDFRJHW-QGZVFWFLSA-N 1 2 485.566 1.684 50 0 JDAALO COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000012987404 556181834 /nfs/dbraw/zinc/18/18/34/556181834.db2.gz VMISJUJIYLIWCH-UHFFFAOYSA-N 1 2 460.556 1.342 50 0 JDAALO NC(=O)c1cc(NC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc(C(N)=O)c1 ZINC000012996012 556188766 /nfs/dbraw/zinc/18/87/66/556188766.db2.gz XBCFEGUHJGMNHE-UHFFFAOYSA-N 1 2 464.448 1.449 50 0 JDAALO NC(=O)c1cc(NC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc(C(N)=O)c1 ZINC000012996012 556188770 /nfs/dbraw/zinc/18/87/70/556188770.db2.gz XBCFEGUHJGMNHE-UHFFFAOYSA-N 1 2 464.448 1.449 50 0 JDAALO O=C(NCc1ccncc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017169529 556230765 /nfs/dbraw/zinc/23/07/65/556230765.db2.gz WXIAGRZVXRCVDE-HSZRJFAPSA-N 1 2 462.529 1.912 50 0 JDAALO O=C(NCc1ccncc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017169526 556230776 /nfs/dbraw/zinc/23/07/76/556230776.db2.gz WXIAGRZVXRCVDE-QHCPKHFHSA-N 1 2 462.529 1.912 50 0 JDAALO O=C(CN1CC[NH+](Cc2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O ZINC000026250129 556251171 /nfs/dbraw/zinc/25/11/71/556251171.db2.gz LMTYIIYPAFEOPA-UHFFFAOYSA-N 1 2 458.584 1.933 50 0 JDAALO COc1ccc(OC)c(CN2CCN(C(=O)NCc3ccc[nH+]c3N3CCOCC3)CC2)c1 ZINC000026385824 556252786 /nfs/dbraw/zinc/25/27/86/556252786.db2.gz LJBZOPXLSFPLSL-UHFFFAOYSA-N 1 2 455.559 1.963 50 0 JDAALO CC(C)CCN(C(=O)C[N@H+]1C[C@@H](C)O[C@@H](C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013060785 556256276 /nfs/dbraw/zinc/25/62/76/556256276.db2.gz CUNRERIXVBFYJI-HDICACEKSA-N 1 2 457.575 1.655 50 0 JDAALO CC(C)CCN(C(=O)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013060785 556256278 /nfs/dbraw/zinc/25/62/78/556256278.db2.gz CUNRERIXVBFYJI-HDICACEKSA-N 1 2 457.575 1.655 50 0 JDAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1OC ZINC000027361504 556276822 /nfs/dbraw/zinc/27/68/22/556276822.db2.gz ICUSXFRQTAEARQ-UHFFFAOYSA-N 1 2 491.566 1.810 50 0 JDAALO O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013110065 556310758 /nfs/dbraw/zinc/31/07/58/556310758.db2.gz NJDPERXGGBDBMT-UHFFFAOYSA-N 1 2 489.550 1.199 50 0 JDAALO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013112976 556316183 /nfs/dbraw/zinc/31/61/83/556316183.db2.gz ZIUMWNGYYPFGRF-UHFFFAOYSA-N 1 2 450.948 1.718 50 0 JDAALO COc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)ccc1OCC(=O)N1CCOCC1 ZINC000013112983 556316232 /nfs/dbraw/zinc/31/62/32/556316232.db2.gz QVBATJQMKMGJPM-UHFFFAOYSA-N 1 2 495.576 1.826 50 0 JDAALO COc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)C2=O)cc1 ZINC000018265588 556317486 /nfs/dbraw/zinc/31/74/86/556317486.db2.gz HRRFTGUQEIPVJM-QHCPKHFHSA-N 1 2 498.605 1.934 50 0 JDAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2cccc3nsnc32)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000019101779 556330568 /nfs/dbraw/zinc/33/05/68/556330568.db2.gz SQQGQAGOYFEATH-UHFFFAOYSA-N 1 2 487.567 1.196 50 0 JDAALO CCn1nc(C(=O)Nc2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3)cc2)c2ccccc2c1=O ZINC000013120818 556334567 /nfs/dbraw/zinc/33/45/67/556334567.db2.gz JYZPCOCKBSPKSL-UHFFFAOYSA-N 1 2 499.593 1.669 50 0 JDAALO COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000028616226 556336481 /nfs/dbraw/zinc/33/64/81/556336481.db2.gz HLCCEFWESNCEQK-QGZVFWFLSA-N 1 2 493.607 1.514 50 0 JDAALO CC(=O)c1ccc(N2CC[NH+](CCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)c(F)c1 ZINC000028635143 556338627 /nfs/dbraw/zinc/33/86/27/556338627.db2.gz WNRBVLMWYCRMIA-UHFFFAOYSA-N 1 2 459.522 1.826 50 0 JDAALO CCOC(=O)c1cccc(OC[C@@H](O)C[NH+]2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1 ZINC000028664688 556339386 /nfs/dbraw/zinc/33/93/86/556339386.db2.gz FFOBAOOJZRZYFP-WMZHIEFXSA-N 1 2 470.522 1.587 50 0 JDAALO CCOC(=O)c1cccc(OC[C@H](O)C[NH+]2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1 ZINC000028664691 556339398 /nfs/dbraw/zinc/33/93/98/556339398.db2.gz FFOBAOOJZRZYFP-AUSIDOKSSA-N 1 2 470.522 1.587 50 0 JDAALO CN1CCN(S(=O)(=O)c2ccc(Cc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)cc2)CC1 ZINC000019536993 556353372 /nfs/dbraw/zinc/35/33/72/556353372.db2.gz WXLMGFYSOOGRBV-UHFFFAOYSA-N 1 2 492.667 1.150 50 0 JDAALO COc1ccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1OC ZINC000019561303 556354201 /nfs/dbraw/zinc/35/42/01/556354201.db2.gz ONJDBPWFPFSNEB-UHFFFAOYSA-N 1 2 491.566 1.543 50 0 JDAALO C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)C1=O ZINC000019796710 556374464 /nfs/dbraw/zinc/37/44/64/556374464.db2.gz YDISODZWHPHYJS-QGZVFWFLSA-N 1 2 463.581 1.506 50 0 JDAALO Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019796706 556374562 /nfs/dbraw/zinc/37/45/62/556374562.db2.gz ZCIRVCPVNZVCJT-UHFFFAOYSA-N 1 2 477.608 1.876 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CC[N@@H+](Cc1cccc3c1OCO3)CC2 ZINC000019811539 556382118 /nfs/dbraw/zinc/38/21/18/556382118.db2.gz LSAYPBZRZWVWQD-UHFFFAOYSA-N 1 2 479.537 1.661 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CC[N@H+](Cc1cccc3c1OCO3)CC2 ZINC000019811539 556382123 /nfs/dbraw/zinc/38/21/23/556382123.db2.gz LSAYPBZRZWVWQD-UHFFFAOYSA-N 1 2 479.537 1.661 50 0 JDAALO Cc1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)[NH+]2CCOCC2)cc1 ZINC000019819025 556387401 /nfs/dbraw/zinc/38/74/01/556387401.db2.gz DFJRZKDNRFLSBY-NRFANRHFSA-N 1 2 457.552 1.865 50 0 JDAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1)Nc1ccccc1Cl ZINC000019820949 556390995 /nfs/dbraw/zinc/39/09/95/556390995.db2.gz ZCQWXBIARSHAEV-LJQANCHMSA-N 1 2 470.961 1.213 50 0 JDAALO COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000019831349 556398385 /nfs/dbraw/zinc/39/83/85/556398385.db2.gz SQMZIAFETBBWPL-SFHVURJKSA-N 1 2 466.538 1.749 50 0 JDAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)CC1 ZINC000032772490 556490102 /nfs/dbraw/zinc/49/01/02/556490102.db2.gz ORSURXUTJXSYKJ-UHFFFAOYSA-N 1 2 462.572 1.311 50 0 JDAALO O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CC[NH+](CCCc2nc(Cc3ccccc3)no2)CC1 ZINC000032797089 556496277 /nfs/dbraw/zinc/49/62/77/556496277.db2.gz FWJRJGDWOFMBIS-SFTDATJTSA-N 1 2 477.565 1.688 50 0 JDAALO COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C[NH+](C)C)CC2)cc1 ZINC000032824273 556504881 /nfs/dbraw/zinc/50/48/81/556504881.db2.gz ZIUJDPPUNOBTQT-UHFFFAOYSA-N 1 2 460.556 1.342 50 0 JDAALO COc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)C(C)C)cc1 ZINC000032882632 556521752 /nfs/dbraw/zinc/52/17/52/556521752.db2.gz XLGWKUUMZZJDJL-OAQYLSRUSA-N 1 2 462.572 1.546 50 0 JDAALO C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000032893718 556524694 /nfs/dbraw/zinc/52/46/94/556524694.db2.gz KSXGEENFOTUKSB-MRXNPFEDSA-N 1 2 462.547 1.712 50 0 JDAALO CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000032898872 556526337 /nfs/dbraw/zinc/52/63/37/556526337.db2.gz KOPXOOKIDNRUBA-LJQANCHMSA-N 1 2 451.531 1.963 50 0 JDAALO Cn1c(=O)c2cc(C(=O)N3CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)cnc2n(C)c1=O ZINC000032902523 556529356 /nfs/dbraw/zinc/52/93/56/556529356.db2.gz OIOJVRCCIREPGP-UHFFFAOYSA-N 1 2 461.444 1.609 50 0 JDAALO CCOC(=O)c1c(NC(=O)[C@H](C)[NH2+]CC(=O)N[C@@H]2CCS(=O)(=O)C2)sc2c1CC[C@H](C)C2 ZINC000032927301 556544555 /nfs/dbraw/zinc/54/45/55/556544555.db2.gz QOTMBXMBLDUMJX-MELADBBJSA-N 1 2 485.628 1.270 50 0 JDAALO O=C(NCc1cccnc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056896251 563206271 /nfs/dbraw/zinc/20/62/71/563206271.db2.gz RXWYPPNXTXPZGA-HSZRJFAPSA-N 1 2 462.529 1.912 50 0 JDAALO CCN(C(=O)C[NH+]1CCN(c2ccccc2F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000059830253 563209333 /nfs/dbraw/zinc/20/93/33/563209333.db2.gz HDXAWDGUUJWPOQ-UHFFFAOYSA-N 1 2 480.544 1.481 50 0 JDAALO CCOC(CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)OCC ZINC000056945301 569592596 /nfs/dbraw/zinc/59/25/96/569592596.db2.gz CNJAOFRXCMGOAA-FQEVSTJZSA-N 1 2 458.559 1.774 50 0 JDAALO O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945630 569592759 /nfs/dbraw/zinc/59/27/59/569592759.db2.gz JDWGYFSAHAQSKV-NRFANRHFSA-N 1 2 485.560 1.527 50 0 JDAALO O=C(NCCCN1CCCC1=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945338 569592799 /nfs/dbraw/zinc/59/27/99/569592799.db2.gz HAEYCBKROKFATL-OAQYLSRUSA-N 1 2 467.570 1.388 50 0 JDAALO COCCNC(=O)NC(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000008720658 569598179 /nfs/dbraw/zinc/59/81/79/569598179.db2.gz ZGUYRAXDIZAJBD-UHFFFAOYSA-N 1 2 450.540 1.957 50 0 JDAALO CC(C)Cn1c(N)c(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c(=O)n(C)c1=O ZINC000008721128 569598411 /nfs/dbraw/zinc/59/84/11/569598411.db2.gz PXBGQWFMUONIOW-UHFFFAOYSA-N 1 2 497.625 1.937 50 0 JDAALO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC([C@H](C)C(=O)NCC[NH+]3CCOCC3)CC2)c1C ZINC000033024193 569619725 /nfs/dbraw/zinc/61/97/25/569619725.db2.gz ITCQEQMBGUWBKY-INIZCTEOSA-N 1 2 462.591 1.745 50 0 JDAALO O=C(c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033292276 569622435 /nfs/dbraw/zinc/62/24/35/569622435.db2.gz YOUBNYQQPQRXNA-UHFFFAOYSA-N 1 2 468.539 1.879 50 0 JDAALO Cn1ncc2c3ccccc3n(CC(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)c2c1=O ZINC000064839342 569637302 /nfs/dbraw/zinc/63/73/02/569637302.db2.gz SGZQKVMKTYOCHA-UHFFFAOYSA-N 1 2 462.529 1.966 50 0 JDAALO O=C(c1cccc(F)c1)N(CC[NH+]1CCOCC1)C[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)CCO1 ZINC000034686245 569645158 /nfs/dbraw/zinc/64/51/58/569645158.db2.gz QBGNMHXPWXXFRZ-JOCHJYFZSA-N 1 2 499.539 1.870 50 0 JDAALO CC(C)OC[C@H](O)C[N@@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691619 569646011 /nfs/dbraw/zinc/64/60/11/569646011.db2.gz JWHPRFMCAJRZOB-PKTZIBPZSA-N 1 2 467.582 1.087 50 0 JDAALO CC(C)OC[C@H](O)C[N@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691619 569646012 /nfs/dbraw/zinc/64/60/12/569646012.db2.gz JWHPRFMCAJRZOB-PKTZIBPZSA-N 1 2 467.582 1.087 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@H+](C[C@H](O)COCC(C)C)CCO2)cc1 ZINC000034691636 569646165 /nfs/dbraw/zinc/64/61/65/569646165.db2.gz DWVHLKIHHDLWMW-LOSJGSFVSA-N 1 2 477.646 1.504 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@@H+](C[C@H](O)COCC(C)C)CCO2)cc1 ZINC000034691636 569646166 /nfs/dbraw/zinc/64/61/66/569646166.db2.gz DWVHLKIHHDLWMW-LOSJGSFVSA-N 1 2 477.646 1.504 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@H+](C[C@H](O)COC(C)C)CCO2)cc1 ZINC000034691634 569646200 /nfs/dbraw/zinc/64/62/00/569646200.db2.gz MBYBHZVXMPMGJY-BJKOFHAPSA-N 1 2 463.619 1.256 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@H]2C[N@@H+](C[C@H](O)COC(C)C)CCO2)cc1 ZINC000034691634 569646201 /nfs/dbraw/zinc/64/62/01/569646201.db2.gz MBYBHZVXMPMGJY-BJKOFHAPSA-N 1 2 463.619 1.256 50 0 JDAALO COc1cc(C(=O)N2CC[NH+](C[C@@H]3CN(Cc4ccco4)CCO3)CC2)cc(OC)c1OC ZINC000034691789 569646325 /nfs/dbraw/zinc/64/63/25/569646325.db2.gz IHRSJFLZDZSZRC-HXUWFJFHSA-N 1 2 459.543 1.964 50 0 JDAALO COc1cc(C(=O)N2CC[NH+](C[C@@H]3CN(Cc4ccoc4)CCO3)CC2)cc(OC)c1OC ZINC000034691799 569646376 /nfs/dbraw/zinc/64/63/76/569646376.db2.gz DKWLBBRPLKIIIP-HXUWFJFHSA-N 1 2 459.543 1.964 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)CC1 ZINC000065022444 569649100 /nfs/dbraw/zinc/64/91/00/569649100.db2.gz FYXWTMYDZVBZPQ-UHFFFAOYSA-N 1 2 455.924 1.283 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C4CC4)n2)C(=O)CO3)CC1 ZINC000065022551 569649254 /nfs/dbraw/zinc/64/92/54/569649254.db2.gz AQRGRYVVUFJULQ-UHFFFAOYSA-N 1 2 481.962 1.852 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000067286484 569684190 /nfs/dbraw/zinc/68/41/90/569684190.db2.gz FZJZLKXMNLOOLG-QGZVFWFLSA-N 1 2 451.545 1.932 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC ZINC000067287387 569684295 /nfs/dbraw/zinc/68/42/95/569684295.db2.gz BUQSQNMBBHHTSA-NRFANRHFSA-N 1 2 491.541 1.722 50 0 JDAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)CC1 ZINC000067287740 569684714 /nfs/dbraw/zinc/68/47/14/569684714.db2.gz UAVDJYDFDDJBPJ-HXUWFJFHSA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)C1CC[NH+](CC2=C(C(=O)OC)[C@@H](c3ccc(OC)c(OC)c3)NC(=O)N2)CC1 ZINC000067287740 569684716 /nfs/dbraw/zinc/68/47/16/569684716.db2.gz UAVDJYDFDDJBPJ-HXUWFJFHSA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=NC(=O)N[C@@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)C1 ZINC000067287733 569684820 /nfs/dbraw/zinc/68/48/20/569684820.db2.gz OMKWZJONINOCTO-YWZLYKJASA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=NC(=O)N[C@@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)C1 ZINC000067287733 569684821 /nfs/dbraw/zinc/68/48/21/569684821.db2.gz OMKWZJONINOCTO-YWZLYKJASA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)C1 ZINC000067287733 569684822 /nfs/dbraw/zinc/68/48/22/569684822.db2.gz OMKWZJONINOCTO-YWZLYKJASA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)C1 ZINC000067287733 569684823 /nfs/dbraw/zinc/68/48/23/569684823.db2.gz OMKWZJONINOCTO-YWZLYKJASA-N 1 2 461.515 1.760 50 0 JDAALO CCCn1cc(C(=O)N2CC[NH+](C)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 ZINC000067337840 569688023 /nfs/dbraw/zinc/68/80/23/569688023.db2.gz MQTVHGZNSWDFOX-UHFFFAOYSA-N 1 2 495.049 1.845 50 0 JDAALO CCn1cc(C(=O)N2CC[NH+](C)CC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 ZINC000067338031 569688028 /nfs/dbraw/zinc/68/80/28/569688028.db2.gz TXZJKWPKOKYKDX-UHFFFAOYSA-N 1 2 495.049 1.763 50 0 JDAALO CCOc1ccc(NC(=O)c2cnc(N3CC[NH+](CC(=O)N4CCCC4)CC3)nc2N)cc1 ZINC000071772242 569697911 /nfs/dbraw/zinc/69/79/11/569697911.db2.gz JUNSXIMGLAGORC-UHFFFAOYSA-N 1 2 453.547 1.454 50 0 JDAALO COc1ccc(-c2noc(CCCC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3[NH+]3CCCCC3)n2)cc1 ZINC000071892630 569699170 /nfs/dbraw/zinc/69/91/70/569699170.db2.gz JXXLGEAWIAFMJL-MOPGFXCFSA-N 1 2 462.572 1.836 50 0 JDAALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C[C@@H](C)O1 ZINC000035590493 569705029 /nfs/dbraw/zinc/70/50/29/569705029.db2.gz FKRHWGOEILALKZ-KZNAEPCWSA-N 1 2 463.542 1.609 50 0 JDAALO COc1cc(C(=O)NCCn2ncc3c2nc[nH+]c3N2C[C@H](C)O[C@@H](C)C2)cc(OC)c1OC ZINC000035590452 569705106 /nfs/dbraw/zinc/70/51/06/569705106.db2.gz JOWUQKNFWBOWCT-GJZGRUSLSA-N 1 2 470.530 1.896 50 0 JDAALO COc1cc(C(=O)NCCn2ncc3c2nc[nH+]c3N2C[C@@H](C)O[C@H](C)C2)cc(OC)c1OC ZINC000035590454 569705108 /nfs/dbraw/zinc/70/51/08/569705108.db2.gz JOWUQKNFWBOWCT-HUUCEWRRSA-N 1 2 470.530 1.896 50 0 JDAALO COc1ccc(NC(=O)N2CCN(c3nc(-n4cc[nH+]c4)nc(N4CCOCC4)n3)CC2)cc1Cl ZINC000035598025 569705417 /nfs/dbraw/zinc/70/54/17/569705417.db2.gz QEUGWSIPJGDVSJ-UHFFFAOYSA-N 1 2 499.963 1.910 50 0 JDAALO COc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000035681284 569706679 /nfs/dbraw/zinc/70/66/79/569706679.db2.gz DRYRFZSLCIXXLJ-UHFFFAOYSA-N 1 2 462.597 1.687 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[NH+]([C@@H](C)C(=O)N3CCCCC3)CC2)cc1 ZINC000078752116 569706742 /nfs/dbraw/zinc/70/67/42/569706742.db2.gz IDNWJNZESLKGOW-UNMCSNQZSA-N 1 2 476.643 1.693 50 0 JDAALO Cc1noc(C)c1-n1nc(-c2ccc(C)c(S(=O)(=O)NCCC[NH+]3CCOCC3)c2)ccc1=O ZINC000085652028 569713666 /nfs/dbraw/zinc/71/36/66/569713666.db2.gz JJWCMCVLGZXFLE-UHFFFAOYSA-N 1 2 487.582 1.813 50 0 JDAALO COCCNC(=O)c1c(NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)sc2c1CCCC2 ZINC000095347395 569722393 /nfs/dbraw/zinc/72/23/93/569722393.db2.gz VLGSMLHLNIOMCS-UHFFFAOYSA-N 1 2 491.658 1.182 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)CC1 ZINC000095349823 569722473 /nfs/dbraw/zinc/72/24/73/569722473.db2.gz FEQADVSSRLLLRI-UHFFFAOYSA-N 1 2 470.661 1.533 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)CC1 ZINC000095349816 569722483 /nfs/dbraw/zinc/72/24/83/569722483.db2.gz CZTHSQLZLNTVTQ-UHFFFAOYSA-N 1 2 490.957 1.157 50 0 JDAALO CN(C)C(=O)C[NH+]1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 ZINC000095357433 569722745 /nfs/dbraw/zinc/72/27/45/569722745.db2.gz CZXMQIZDVYFBNM-UHFFFAOYSA-N 1 2 458.584 1.758 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN3c4ccccc4OCCC3=O)cc2)CC1 ZINC000095392693 569722994 /nfs/dbraw/zinc/72/29/94/569722994.db2.gz XPNQODHNEVJFKQ-UHFFFAOYSA-N 1 2 458.540 1.377 50 0 JDAALO CCCC(=O)N1CCCN(c2nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc(=O)[nH]2)CC1 ZINC000035926368 569729512 /nfs/dbraw/zinc/72/95/12/569729512.db2.gz UIWFTEGDPNPBHN-UHFFFAOYSA-N 1 2 496.612 1.655 50 0 JDAALO CCCC(=O)N1CCCN(c2nc(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)[nH]2)CC1 ZINC000035926368 569729513 /nfs/dbraw/zinc/72/95/13/569729513.db2.gz UIWFTEGDPNPBHN-UHFFFAOYSA-N 1 2 496.612 1.655 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCCC4)[nH+]c(N4CCCC4)n3)CC2)cc1 ZINC000095947958 569731221 /nfs/dbraw/zinc/73/12/21/569731221.db2.gz ZXQYQXCYKIRHMR-UHFFFAOYSA-N 1 2 473.603 1.592 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCCC4)nc(N4CCCC4)[nH+]3)CC2)cc1 ZINC000095947958 569731222 /nfs/dbraw/zinc/73/12/22/569731222.db2.gz ZXQYQXCYKIRHMR-UHFFFAOYSA-N 1 2 473.603 1.592 50 0 JDAALO COc1cn(CC(=O)NCC2CCOCC2)c(C[N@@H+]2CCO[C@H](c3ccccc3)C2)cc1=O ZINC000096117549 569735812 /nfs/dbraw/zinc/73/58/12/569735812.db2.gz FIDXQXBIMAVWOJ-QHCPKHFHSA-N 1 2 455.555 1.973 50 0 JDAALO COc1cn(CC(=O)NCC2CCOCC2)c(C[N@H+]2CCO[C@H](c3ccccc3)C2)cc1=O ZINC000096117549 569735813 /nfs/dbraw/zinc/73/58/13/569735813.db2.gz FIDXQXBIMAVWOJ-QHCPKHFHSA-N 1 2 455.555 1.973 50 0 JDAALO COc1ccc(-c2noc(CN3CC[NH+](CCOc4ccc(S(N)(=O)=O)cc4)CC3)n2)cc1 ZINC000096742745 569742918 /nfs/dbraw/zinc/74/29/18/569742918.db2.gz RWKRXFXIFOJJPZ-UHFFFAOYSA-N 1 2 473.555 1.589 50 0 JDAALO COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000036383278 569773736 /nfs/dbraw/zinc/77/37/36/569773736.db2.gz ICYMQAAJZXEEQM-DOTOQJQBSA-N 1 2 476.382 1.732 50 0 JDAALO COC(=O)[C@H]1SC[C@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000036383279 569773913 /nfs/dbraw/zinc/77/39/13/569773913.db2.gz ICYMQAAJZXEEQM-NVXWUHKLSA-N 1 2 476.382 1.732 50 0 JDAALO O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000036585235 569776964 /nfs/dbraw/zinc/77/69/64/569776964.db2.gz XOLAGFCKVUUDMG-QGZVFWFLSA-N 1 2 451.483 1.360 50 0 JDAALO CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2[NH2+]Cc2ccc(OC)c(OC)c2)cc1 ZINC000036592881 569777107 /nfs/dbraw/zinc/77/71/07/569777107.db2.gz HNUCYPQZFWPBCS-WIYYLYMNSA-N 1 2 453.582 1.995 50 0 JDAALO Cn1nc2nc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)nc(-c3ccc(Cl)cc3)c2c1N ZINC000037359237 569783927 /nfs/dbraw/zinc/78/39/27/569783927.db2.gz HAXUCYICCPMWFG-UHFFFAOYSA-N 1 2 470.965 1.247 50 0 JDAALO CC(C)c1ccc(-c2nc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)nc3nn(C)c(N)c32)cc1 ZINC000037360881 569783994 /nfs/dbraw/zinc/78/39/94/569783994.db2.gz LBSIDTVJCCGMFK-UHFFFAOYSA-N 1 2 478.601 1.717 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCN(Cc3c(O)c(C[NH+]4CCSCC4)coc3=O)CC2)cc1 ZINC000101374752 569795048 /nfs/dbraw/zinc/79/50/48/569795048.db2.gz ZLESIPINRZJYFI-UHFFFAOYSA-N 1 2 495.623 1.409 50 0 JDAALO CCOC(=O)C1CCN(c2c(=O)c(=O)c2NCCC[NH+]2CCN(Cc3ccccc3)CC2)CC1 ZINC000101496936 569800662 /nfs/dbraw/zinc/80/06/62/569800662.db2.gz CDRCAYDFONAVOW-UHFFFAOYSA-N 1 2 468.598 1.682 50 0 JDAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038530796 569802365 /nfs/dbraw/zinc/80/23/65/569802365.db2.gz LJFBXQJDEBCGSY-UHFFFAOYSA-N 1 2 457.478 1.843 50 0 JDAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038530796 569802366 /nfs/dbraw/zinc/80/23/66/569802366.db2.gz LJFBXQJDEBCGSY-UHFFFAOYSA-N 1 2 457.478 1.843 50 0 JDAALO COC(=O)c1nnn(C2CCN(c3[nH+]cnc4c3cnn4-c3ccccc3)CC2)c1C(=O)OC ZINC000040151416 569819948 /nfs/dbraw/zinc/81/99/48/569819948.db2.gz XFQQAVUROYEYAX-UHFFFAOYSA-N 1 2 462.470 1.822 50 0 JDAALO CCOc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000040160684 569822781 /nfs/dbraw/zinc/82/27/81/569822781.db2.gz AINSWPPFYGVXCA-SFHVURJKSA-N 1 2 478.567 1.603 50 0 JDAALO CCOc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000040160683 569822821 /nfs/dbraw/zinc/82/28/21/569822821.db2.gz AINSWPPFYGVXCA-GOSISDBHSA-N 1 2 478.567 1.603 50 0 JDAALO COc1c2c(c(S(=O)(=O)N3CCCN(c4ncccn4)CC3)c3c1C[N@H+](C)CC3)OCO2 ZINC000040312789 569823938 /nfs/dbraw/zinc/82/39/38/569823938.db2.gz HNNGVPNMYCPJTL-UHFFFAOYSA-N 1 2 461.544 1.103 50 0 biogenic JDAALO COc1c2c(c(S(=O)(=O)N3CCCN(c4ncccn4)CC3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040312789 569823939 /nfs/dbraw/zinc/82/39/39/569823939.db2.gz HNNGVPNMYCPJTL-UHFFFAOYSA-N 1 2 461.544 1.103 50 0 biogenic JDAALO NS(=O)(=O)c1ccc(CNC(=O)CSc2nnc(CCc3[nH]c4ccccc4[nH+]3)o2)cc1 ZINC000049448538 569847981 /nfs/dbraw/zinc/84/79/81/569847981.db2.gz KVXMGQWIXNPZCX-UHFFFAOYSA-N 1 2 472.552 1.787 50 0 JDAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000049539831 569848255 /nfs/dbraw/zinc/84/82/55/569848255.db2.gz POKIOIRZWOBOCV-VMSUTVGLSA-N 1 2 476.555 1.961 50 0 JDAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCN(C(C)=O)CC2)cn3C2CC2)CC1 ZINC000051364373 569852265 /nfs/dbraw/zinc/85/22/65/569852265.db2.gz JRZSIBGATRFISH-UHFFFAOYSA-N 1 2 469.561 1.922 50 0 JDAALO COCCN(Cc1nc(=O)c2c3c(sc2[nH]1)C[N@@H+](Cc1ccccc1)CC3)C[C@@H](O)COC ZINC000169680100 569870188 /nfs/dbraw/zinc/87/01/88/569870188.db2.gz ZGFITNVCHLJSBF-GOSISDBHSA-N 1 2 472.611 1.999 50 0 JDAALO COCCN(Cc1nc(=O)c2c3c(sc2[nH]1)C[N@H+](Cc1ccccc1)CC3)C[C@@H](O)COC ZINC000169680100 569870189 /nfs/dbraw/zinc/87/01/89/569870189.db2.gz ZGFITNVCHLJSBF-GOSISDBHSA-N 1 2 472.611 1.999 50 0 JDAALO CC(C)(C)OC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)Cc2ccccc2)C1 ZINC000169680598 569870565 /nfs/dbraw/zinc/87/05/65/569870565.db2.gz WCUANHKJYXHEOE-DNQXCXABSA-N 1 2 477.646 1.267 50 0 JDAALO CC(C)(C)OC[C@H](O)C[N@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)Cc2ccccc2)C1 ZINC000169680598 569870566 /nfs/dbraw/zinc/87/05/66/569870566.db2.gz WCUANHKJYXHEOE-DNQXCXABSA-N 1 2 477.646 1.267 50 0 JDAALO CC(C)(C)OC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)Cc2ccccc2)C1 ZINC000169680597 569870683 /nfs/dbraw/zinc/87/06/83/569870683.db2.gz WCUANHKJYXHEOE-BJKOFHAPSA-N 1 2 477.646 1.267 50 0 JDAALO CC(C)(C)OC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)Cc2ccccc2)C1 ZINC000169680597 569870684 /nfs/dbraw/zinc/87/06/84/569870684.db2.gz WCUANHKJYXHEOE-BJKOFHAPSA-N 1 2 477.646 1.267 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680666 569870686 /nfs/dbraw/zinc/87/06/86/569870686.db2.gz HJFSZPKKNPVJOQ-MSOLQXFVSA-N 1 2 484.462 1.893 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680666 569870687 /nfs/dbraw/zinc/87/06/87/569870687.db2.gz HJFSZPKKNPVJOQ-MSOLQXFVSA-N 1 2 484.462 1.893 50 0 JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@H]4CCCO4)cc1)[N@H+](C)CC3)OCO2 ZINC000226314114 570037460 /nfs/dbraw/zinc/03/74/60/570037460.db2.gz BJSVWNJSFKEJMP-NQIIRXRSSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@H]4CCCO4)cc1)[N@@H+](C)CC3)OCO2 ZINC000226314114 570037462 /nfs/dbraw/zinc/03/74/62/570037462.db2.gz BJSVWNJSFKEJMP-NQIIRXRSSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO Cn1cc[nH+]c1[C@H](NC(=O)CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O)c1ccc(Cl)cc1 ZINC000245237695 570057347 /nfs/dbraw/zinc/05/73/47/570057347.db2.gz REDGLDFJXCDWMG-QFHJOOASSA-N 1 2 479.990 1.687 50 0 JDAALO Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000245255121 570059852 /nfs/dbraw/zinc/05/98/52/570059852.db2.gz FUAZFSVPEHAFRL-NJDAHSKKSA-N 1 2 494.658 1.033 50 0 JDAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)C5CCN(C(C)=O)CC5)CC4)c3CO2)cc1 ZINC000263619321 570173646 /nfs/dbraw/zinc/17/36/46/570173646.db2.gz YCROJNLTZQEVIT-RUZDIDTESA-N 1 2 496.612 1.897 50 0 JDAALO Cn1c2nc(NCCCn3cc[nH+]c3)n(Cc3cccc(Br)c3)c2c(=O)[nH]c1=O ZINC000001876367 194151759 /nfs/dbraw/zinc/15/17/59/194151759.db2.gz YYVSVNOLFFJYOH-UHFFFAOYSA-N 1 2 458.320 1.933 50 0 JDAALO Cn1c2nc(C[NH+]3CCC(C(N)=O)CC3)n(Cc3c(Cl)cccc3Cl)c2c(=O)n(C)c1=O ZINC000002438058 194161346 /nfs/dbraw/zinc/16/13/46/194161346.db2.gz QANRJEPMHHNKPE-UHFFFAOYSA-N 1 2 479.368 1.486 50 0 JDAALO O=C(CN1CCOCCOCC[N@H+](CC(=O)Nc2ccccc2)CCOCC1)Nc1ccccc1 ZINC000004017645 194370213 /nfs/dbraw/zinc/37/02/13/194370213.db2.gz BMEAWTMRVLDCDZ-UHFFFAOYSA-N 1 2 484.597 1.931 50 0 JDAALO O=C(CN1CCOCCOCC[N@@H+](CC(=O)Nc2ccccc2)CCOCC1)Nc1ccccc1 ZINC000004017645 194370216 /nfs/dbraw/zinc/37/02/16/194370216.db2.gz BMEAWTMRVLDCDZ-UHFFFAOYSA-N 1 2 484.597 1.931 50 0 JDAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](C)C4)cc2)C[C@@H](C)O1 ZINC000004177723 194383056 /nfs/dbraw/zinc/38/30/56/194383056.db2.gz VGKHOORPLZDJIR-ZIAGYGMSSA-N 1 2 492.623 1.885 50 0 JDAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](C)C4)cc2)C[C@@H](C)O1 ZINC000004177723 194383058 /nfs/dbraw/zinc/38/30/58/194383058.db2.gz VGKHOORPLZDJIR-ZIAGYGMSSA-N 1 2 492.623 1.885 50 0 JDAALO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000004552304 194392145 /nfs/dbraw/zinc/39/21/45/194392145.db2.gz IVKAUWABBPXQJU-SFTDATJTSA-N 1 2 466.494 1.853 50 0 JDAALO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000004552304 194392148 /nfs/dbraw/zinc/39/21/48/194392148.db2.gz IVKAUWABBPXQJU-SFTDATJTSA-N 1 2 466.494 1.853 50 0 JDAALO COCCN(C(=O)C[N@H+](C)Cc1ccc([C@@H]2C[C@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009884581 195013419 /nfs/dbraw/zinc/01/34/19/195013419.db2.gz OVGXWYZWVIUDPN-YLJYHZDGSA-N 1 2 495.580 1.995 50 0 JDAALO COCCN(C(=O)C[N@@H+](C)Cc1ccc([C@@H]2C[C@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009884581 195013421 /nfs/dbraw/zinc/01/34/21/195013421.db2.gz OVGXWYZWVIUDPN-YLJYHZDGSA-N 1 2 495.580 1.995 50 0 JDAALO C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012601520 195047180 /nfs/dbraw/zinc/04/71/80/195047180.db2.gz APEFEMDXWIWUBL-CVDCTZTESA-N 1 2 492.667 1.633 50 0 JDAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1 ZINC000012678158 195083168 /nfs/dbraw/zinc/08/31/68/195083168.db2.gz YGSNEJCIYYYZJP-UHFFFAOYSA-N 1 2 489.594 1.553 50 0 JDAALO CNC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012765050 195113100 /nfs/dbraw/zinc/11/31/00/195113100.db2.gz CTPFGJHQBJGLEP-DEOSSOPVSA-N 1 2 496.633 1.181 50 0 JDAALO CNC(=O)[C@@H]1Cc2ccccc2C[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012765050 195113102 /nfs/dbraw/zinc/11/31/02/195113102.db2.gz CTPFGJHQBJGLEP-DEOSSOPVSA-N 1 2 496.633 1.181 50 0 JDAALO O=C(CCN1CCSC1=O)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000012783891 195126161 /nfs/dbraw/zinc/12/61/61/195126161.db2.gz QEOGHCJTXDNYKJ-UHFFFAOYSA-N 1 2 456.590 1.185 50 0 JDAALO CCn1c(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nnc1N1CCOCC1 ZINC000012887133 195170881 /nfs/dbraw/zinc/17/08/81/195170881.db2.gz CJGCKNPCZIDDAT-UHFFFAOYSA-N 1 2 460.604 1.375 50 0 JDAALO O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000012907149 195180340 /nfs/dbraw/zinc/18/03/40/195180340.db2.gz GOPLXLVMIUBGJZ-UHFFFAOYSA-N 1 2 485.566 1.105 50 0 JDAALO CCN1c2ccc(Br)cc2[C@H](NC(=O)C(=O)N2CCN(c3cccc[nH+]3)CC2)C1=O ZINC000020621739 195190363 /nfs/dbraw/zinc/19/03/63/195190363.db2.gz XJZFKJJHUVIWQG-SFHVURJKSA-N 1 2 472.343 1.717 50 0 JDAALO C[C@@H]1Cn2c3c(nc2N(c2ccc(Cl)cc2)C1)n(C)c(=O)n(CC[NH+]1CCOCC1)c3=O ZINC000020815402 195229397 /nfs/dbraw/zinc/22/93/97/195229397.db2.gz OZCOWTKMITUAGY-HNNXBMFYSA-N 1 2 458.950 1.670 50 0 JDAALO COc1cc2ncn(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)c2cc1OC ZINC000020745925 195215233 /nfs/dbraw/zinc/21/52/33/195215233.db2.gz AWKWYZHEOZKZIY-UHFFFAOYSA-N 1 2 466.494 1.487 50 0 JDAALO C[C@]1(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020784660 195225346 /nfs/dbraw/zinc/22/53/46/195225346.db2.gz WTBBPWDHRUYOBD-HSZRJFAPSA-N 1 2 462.978 1.764 50 0 JDAALO CN(CCn1cc(C(=O)N2CC[NH+](C)CC2)nn1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000020916788 195246630 /nfs/dbraw/zinc/24/66/30/195246630.db2.gz HEMFQSSROMALJI-UHFFFAOYSA-N 1 2 460.482 1.005 50 0 JDAALO C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000021324743 195294430 /nfs/dbraw/zinc/29/44/30/195294430.db2.gz NFCUYTKDZCRANI-CYBMUJFWSA-N 1 2 457.478 1.897 50 0 JDAALO O=C([C@H]1CCCN1c1nnc(N2CCCC2=O)s1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021927066 195334677 /nfs/dbraw/zinc/33/46/77/195334677.db2.gz KPUZPGUDRIQLKM-QGZVFWFLSA-N 1 2 484.582 1.707 50 0 JDAALO O=C([C@H]1CCC(=O)N1S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021940560 195338879 /nfs/dbraw/zinc/33/88/79/195338879.db2.gz QRGCFGQOVVWPNW-LJQANCHMSA-N 1 2 471.535 1.439 50 0 JDAALO CC(C)CN(C(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000058450215 195379987 /nfs/dbraw/zinc/37/99/87/195379987.db2.gz RBRSKQDJEAUHRW-UHFFFAOYSA-N 1 2 472.590 1.292 50 0 JDAALO CC(=O)c1ccc(OC[C@H](O)CN2CC[NH+](C[C@@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1 ZINC000019913300 518397219 /nfs/dbraw/zinc/39/72/19/518397219.db2.gz OAJPQFYTCQEFGQ-DNQXCXABSA-N 1 2 470.566 1.889 50 0 JDAALO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(-n4cc[nH+]c4)nc3)CC2)cc1 ZINC000012520643 519730581 /nfs/dbraw/zinc/73/05/81/519730581.db2.gz YSJRVXFOYUJICC-UHFFFAOYSA-N 1 2 468.539 1.809 50 0 JDAALO CC(C)c1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccccc3)c2=O)cc1 ZINC000036087768 519834172 /nfs/dbraw/zinc/83/41/72/519834172.db2.gz IZXHWGGZBDOEGF-UHFFFAOYSA-N 1 2 477.565 1.628 50 0 JDAALO CCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc21 ZINC000033262918 519896934 /nfs/dbraw/zinc/89/69/34/519896934.db2.gz ASVWQZGAXSKUFS-OAQYLSRUSA-N 1 2 483.598 1.738 50 0 JDAALO CCOC[C@@H](O)CN(CC[NH+]1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156018 520091522 /nfs/dbraw/zinc/09/15/22/520091522.db2.gz MUWIHCQUKWQKBE-INIZCTEOSA-N 1 2 450.605 1.395 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2=O)cc1 ZINC000009223499 520801073 /nfs/dbraw/zinc/80/10/73/520801073.db2.gz OKQJOLBMXUXSAA-LJQANCHMSA-N 1 2 485.610 1.814 50 0 JDAALO CCOC(=O)[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCn3cc[nH+]c3)C2=O)C1 ZINC000012217963 521104530 /nfs/dbraw/zinc/10/45/30/521104530.db2.gz HKRJUDYRTRXNKT-CLOONOSVSA-N 1 2 466.538 1.772 50 0 JDAALO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@H+](C/C=C/c1ccco1)CC2 ZINC000014983626 521777985 /nfs/dbraw/zinc/77/79/85/521777985.db2.gz NKMFNFBTVHHJEE-GORDUTHDSA-N 1 2 455.511 1.801 50 0 JDAALO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@@H+](C/C=C/c1ccco1)CC2 ZINC000014983626 521777998 /nfs/dbraw/zinc/77/79/98/521777998.db2.gz NKMFNFBTVHHJEE-GORDUTHDSA-N 1 2 455.511 1.801 50 0 JDAALO COc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1OCC(=O)N1CCOCC1 ZINC000023408720 522083784 /nfs/dbraw/zinc/08/37/84/522083784.db2.gz XETPQGSSGWELCS-UHFFFAOYSA-N 1 2 497.548 1.620 50 0 JDAALO CCn1c(=O)c(C(=O)CN2CC[NH+](Cc3ccsc3)CC2)c(N)n(Cc2ccccc2)c1=O ZINC000022798091 523101514 /nfs/dbraw/zinc/10/15/14/523101514.db2.gz WGZWZCRBVBYYPC-UHFFFAOYSA-N 1 2 467.595 1.722 50 0 JDAALO COc1ccc(-c2csc3[nH]c(CN(C)C[C@@H](O)C[NH+]4CCOCC4)nc(=O)c23)cc1OC ZINC000036207760 523171962 /nfs/dbraw/zinc/17/19/62/523171962.db2.gz NIWQRSWXCBZRSD-MRXNPFEDSA-N 1 2 474.583 1.794 50 0 JDAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014813333 523268241 /nfs/dbraw/zinc/26/82/41/523268241.db2.gz XAVMXJDEKBHIPZ-UHFFFAOYSA-N 1 2 483.602 1.305 50 0 JDAALO CCn1cc(C(=O)NCCc2c[nH+]c[nH]2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 ZINC000012323956 523336519 /nfs/dbraw/zinc/33/65/19/523336519.db2.gz LMRFORBRPWAMLB-UHFFFAOYSA-N 1 2 454.506 1.525 50 0 JDAALO CCn1cc(C(=O)NCCc2c[nH]c[nH+]2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 ZINC000012323956 523336530 /nfs/dbraw/zinc/33/65/30/523336530.db2.gz LMRFORBRPWAMLB-UHFFFAOYSA-N 1 2 454.506 1.525 50 0 JDAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000022779705 523748645 /nfs/dbraw/zinc/74/86/45/523748645.db2.gz WOAYUCCBITVTLP-SANMLTNESA-N 1 2 477.565 1.628 50 0 JDAALO COCCN(Cc1nc(=O)c2c3c(sc2[nH]1)C[N@@H+](Cc1ccccc1)CC3)C[C@H](O)COC ZINC000036156022 523776073 /nfs/dbraw/zinc/77/60/73/523776073.db2.gz ZGFITNVCHLJSBF-SFHVURJKSA-N 1 2 472.611 1.999 50 0 JDAALO COCCN(Cc1nc(=O)c2c3c(sc2[nH]1)C[N@H+](Cc1ccccc1)CC3)C[C@H](O)COC ZINC000036156022 523776075 /nfs/dbraw/zinc/77/60/75/523776075.db2.gz ZGFITNVCHLJSBF-SFHVURJKSA-N 1 2 472.611 1.999 50 0 JDAALO CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)cc2)CC1 ZINC000016671119 523915101 /nfs/dbraw/zinc/91/51/01/523915101.db2.gz XHQSFGCVVONZRH-UHFFFAOYSA-N 1 2 494.639 1.351 50 0 JDAALO CN1CC[NH+]([C@H](CNC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2cccs2)CC1 ZINC000048324740 523920566 /nfs/dbraw/zinc/92/05/66/523920566.db2.gz SACNHRWNTBFGJQ-DVECYGJZSA-N 1 2 467.595 1.546 50 0 JDAALO COc1ccc(CC[C@@]2(C)NC(=O)N(CN3CC[NH+](CC(=O)N4CCCCCC4)CC3)C2=O)cc1 ZINC000022796866 523982141 /nfs/dbraw/zinc/98/21/41/523982141.db2.gz AMHRSNUHFVDQPD-AREMUKBSSA-N 1 2 485.629 1.916 50 0 JDAALO CCc1ccc(S(=O)(=O)c2cnc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)nc2N)cc1 ZINC000033301995 524018200 /nfs/dbraw/zinc/01/82/00/524018200.db2.gz MCGVLYGVJSPRLM-UHFFFAOYSA-N 1 2 472.615 1.764 50 0 JDAALO COc1ccccc1-n1cc(C[N@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@H](OC)C2)cn1 ZINC000014744662 524303820 /nfs/dbraw/zinc/30/38/20/524303820.db2.gz RBDHRNPEMDKZIX-HXUWFJFHSA-N 1 2 455.559 1.553 50 0 JDAALO COc1ccccc1-n1cc(C[N@@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@H](OC)C2)cn1 ZINC000014744662 524303828 /nfs/dbraw/zinc/30/38/28/524303828.db2.gz RBDHRNPEMDKZIX-HXUWFJFHSA-N 1 2 455.559 1.553 50 0 JDAALO COc1ccccc1-n1cc(C[N@@H+]2CCN3C(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)cn1 ZINC000014742092 524304438 /nfs/dbraw/zinc/30/44/38/524304438.db2.gz DZUWBWNPGCTKRI-IFMALSPDSA-N 1 2 461.522 1.340 50 0 JDAALO COc1ccccc1-n1cc(C[N@H+]2CCN3C(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)cn1 ZINC000014742092 524304445 /nfs/dbraw/zinc/30/44/45/524304445.db2.gz DZUWBWNPGCTKRI-IFMALSPDSA-N 1 2 461.522 1.340 50 0 JDAALO COc1ccc(N(Cc2cccs2)C(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1 ZINC000023248791 524369478 /nfs/dbraw/zinc/36/94/78/524369478.db2.gz VTAZDSQZJRJGOA-UHFFFAOYSA-N 1 2 472.611 1.766 50 0 JDAALO Cc1cccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3cc(C)cc(C)c3)c2=O)c1 ZINC000036094013 524489545 /nfs/dbraw/zinc/48/95/45/524489545.db2.gz FHTPDHMXWVQBTQ-UHFFFAOYSA-N 1 2 477.565 1.430 50 0 JDAALO Cc1cccc(NC(=O)C[NH+]2CCN(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)CC2)c1C ZINC000022793571 524595870 /nfs/dbraw/zinc/59/58/70/524595870.db2.gz GPHAYELHWWHJJW-UHFFFAOYSA-N 1 2 487.626 1.463 50 0 JDAALO COc1cn(CC(=O)NC[C@H]2CCCO2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000022698739 524888498 /nfs/dbraw/zinc/88/84/98/524888498.db2.gz SHVKLDMAHARBFB-OAQYLSRUSA-N 1 2 458.534 1.613 50 0 JDAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)C1 ZINC000022797967 525203459 /nfs/dbraw/zinc/20/34/59/525203459.db2.gz SELXYAURWPPMHH-QZTJIDSGSA-N 1 2 474.009 1.981 50 0 JDAALO C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)C1=O ZINC000022797526 525315783 /nfs/dbraw/zinc/31/57/83/525315783.db2.gz TZKMXWAXCOFHFZ-HSZRJFAPSA-N 1 2 463.529 1.710 50 0 JDAALO C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CN2CC[NH+](CC(=O)NC3CC3)CC2)C1=O ZINC000022796804 525316942 /nfs/dbraw/zinc/31/69/42/525316942.db2.gz KZOSHOYCTGTCJL-HXUWFJFHSA-N 1 2 454.358 1.614 50 0 JDAALO COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c2nccn2C)cc1 ZINC000016472959 525372173 /nfs/dbraw/zinc/37/21/73/525372173.db2.gz XGEYHRCNXYMHEL-QFIPXVFZSA-N 1 2 483.594 1.884 50 0 JDAALO COc1cccc(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c2O)c1 ZINC000020410446 525741909 /nfs/dbraw/zinc/74/19/09/525741909.db2.gz ACASYHWEXCXODG-SFHVURJKSA-N 1 2 453.451 1.555 50 0 biogenic JDAALO COc1cccc(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c2O)c1 ZINC000020410446 525741923 /nfs/dbraw/zinc/74/19/23/525741923.db2.gz ACASYHWEXCXODG-SFHVURJKSA-N 1 2 453.451 1.555 50 0 biogenic JDAALO C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000034863305 525895936 /nfs/dbraw/zinc/89/59/36/525895936.db2.gz ARLNYJDHYUWZTN-MRXNPFEDSA-N 1 2 489.550 1.578 50 0 JDAALO COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)c1 ZINC000020519560 526160710 /nfs/dbraw/zinc/16/07/10/526160710.db2.gz CVSSLUCDGJDGHX-MRXNPFEDSA-N 1 2 454.531 1.025 50 0 JDAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000022788230 526217025 /nfs/dbraw/zinc/21/70/25/526217025.db2.gz QJHKCZGGNVTMIB-MRXNPFEDSA-N 1 2 466.567 1.638 50 0 JDAALO Cc1nn([C@@H](C)C(=O)NCC[NH+]2CCOCC2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033267365 526302052 /nfs/dbraw/zinc/30/20/52/526302052.db2.gz LDKLDPKEQYZAIW-IBGZPJMESA-N 1 2 475.553 1.691 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)C1CCN(S(=O)(=O)c2ccc(-c3noc(C4CC4)n3)cc2)CC1 ZINC000033276812 526317653 /nfs/dbraw/zinc/31/76/53/526317653.db2.gz QPDGMANVYSEFMT-UHFFFAOYSA-N 1 2 489.598 1.463 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(Cl)c2)c1=O ZINC000036086035 526322973 /nfs/dbraw/zinc/32/29/73/526322973.db2.gz LMULJLMCQXOSAQ-UHFFFAOYSA-N 1 2 469.929 1.158 50 0 JDAALO O=C(CCCN1C(=O)c2ccccc2C1=O)N1CC[NH+](CCNC(=O)c2ccsc2)CC1 ZINC000042383098 526432684 /nfs/dbraw/zinc/43/26/84/526432684.db2.gz LYFMKAMFSQSPIA-UHFFFAOYSA-N 1 2 454.552 1.699 50 0 JDAALO O=C1C(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CCc1cccs1 ZINC000022796739 526953557 /nfs/dbraw/zinc/95/35/57/526953557.db2.gz DUECREINFBEADZ-UHFFFAOYSA-N 1 2 456.524 1.585 50 0 JDAALO Cn1c(=O)c(N2CCC[C@H](C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)C2)nc2cccnc21 ZINC000033259609 527023199 /nfs/dbraw/zinc/02/31/99/527023199.db2.gz CWKCYUFDZOPSBL-IBGZPJMESA-N 1 2 493.587 1.622 50 0 JDAALO O=C(CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)NC[C@@H]1CCCO1 ZINC000023865804 527038036 /nfs/dbraw/zinc/03/80/36/527038036.db2.gz LDKJWLAEGKWEQQ-FQEVSTJZSA-N 1 2 490.651 1.975 50 0 JDAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000008708547 527082977 /nfs/dbraw/zinc/08/29/77/527082977.db2.gz ZQKPLZVQDOGFHJ-GOSISDBHSA-N 1 2 463.629 1.708 50 0 JDAALO O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)NCC[NH+]1CCOCC1 ZINC000020415828 527423872 /nfs/dbraw/zinc/42/38/72/527423872.db2.gz YZYNLQIIECEHDU-UHFFFAOYSA-N 1 2 463.513 1.987 50 0 JDAALO CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCc2c[nH+]c[nH]2)c(=O)c2cc3c(cc21)OCO3 ZINC000008791888 554685176 /nfs/dbraw/zinc/68/51/76/554685176.db2.gz SJDASYRZDFRJHW-KRWDZBQOSA-N 1 2 485.566 1.684 50 0 biogenic JDAALO CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCc2c[nH]c[nH+]2)c(=O)c2cc3c(cc21)OCO3 ZINC000008791888 554685178 /nfs/dbraw/zinc/68/51/78/554685178.db2.gz SJDASYRZDFRJHW-KRWDZBQOSA-N 1 2 485.566 1.684 50 0 biogenic JDAALO COc1ccc(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 ZINC000008881039 554776174 /nfs/dbraw/zinc/77/61/74/554776174.db2.gz SJDHUTQZLXDDKB-UHFFFAOYSA-N 1 2 477.539 1.515 50 0 JDAALO COc1ccc(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 ZINC000008881039 554776177 /nfs/dbraw/zinc/77/61/77/554776177.db2.gz SJDHUTQZLXDDKB-UHFFFAOYSA-N 1 2 477.539 1.515 50 0 JDAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1)[NH+](C)C ZINC000009051490 554872501 /nfs/dbraw/zinc/87/25/01/554872501.db2.gz MLZQLBMAHFIECB-GOEBONIOSA-N 1 2 485.614 1.682 50 0 JDAALO O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1cn2ccccc2[nH+]1 ZINC000009114043 554901287 /nfs/dbraw/zinc/90/12/87/554901287.db2.gz XZPCGPVBSBUQAC-UHFFFAOYSA-N 1 2 469.523 1.733 50 0 JDAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 ZINC000009155861 554945698 /nfs/dbraw/zinc/94/56/98/554945698.db2.gz URFZUCBOHCZVII-UHFFFAOYSA-N 1 2 476.599 1.821 50 0 JDAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 ZINC000009155861 554945701 /nfs/dbraw/zinc/94/57/01/554945701.db2.gz URFZUCBOHCZVII-UHFFFAOYSA-N 1 2 476.599 1.821 50 0 JDAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[N@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000009282822 555052962 /nfs/dbraw/zinc/05/29/62/555052962.db2.gz ILNFXVDUYFYNIM-QGZVFWFLSA-N 1 2 454.527 1.827 50 0 JDAALO C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[N@@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000009282822 555052965 /nfs/dbraw/zinc/05/29/65/555052965.db2.gz ILNFXVDUYFYNIM-QGZVFWFLSA-N 1 2 454.527 1.827 50 0 JDAALO C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)[N@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000009282821 555053004 /nfs/dbraw/zinc/05/30/04/555053004.db2.gz ILNFXVDUYFYNIM-KRWDZBQOSA-N 1 2 454.527 1.827 50 0 JDAALO C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)[N@@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000009282821 555053006 /nfs/dbraw/zinc/05/30/06/555053006.db2.gz ILNFXVDUYFYNIM-KRWDZBQOSA-N 1 2 454.527 1.827 50 0 JDAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(-c2cc(OC)ccc2OC)c1O ZINC000009332239 555101374 /nfs/dbraw/zinc/10/13/74/555101374.db2.gz HOEPXKXFPLXXRX-OAQYLSRUSA-N 1 2 464.478 1.974 50 0 biogenic JDAALO O=C(CN(c1cc[nH+]cc1)S(=O)(=O)c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 ZINC000009336576 555104441 /nfs/dbraw/zinc/10/44/41/555104441.db2.gz OMIKCYKJGAPVLL-UHFFFAOYSA-N 1 2 454.508 1.855 50 0 JDAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000009413037 555179968 /nfs/dbraw/zinc/17/99/68/555179968.db2.gz JUMKDRIVAKMIIG-UHFFFAOYSA-N 1 2 497.621 1.641 50 0 JDAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N[C@H]2CCS(=O)(=O)C2)cn3C2CC2)CC1 ZINC000009422143 555187689 /nfs/dbraw/zinc/18/76/89/555187689.db2.gz RXMZQMAENKOCMY-HNNXBMFYSA-N 1 2 476.574 1.534 50 0 JDAALO O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009529903 555324468 /nfs/dbraw/zinc/32/44/68/555324468.db2.gz AUOGUUWZTRHINU-ZWKOTPCHSA-N 1 2 457.581 1.724 50 0 JDAALO Cc1ccc(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 ZINC000013164506 555365141 /nfs/dbraw/zinc/36/51/41/555365141.db2.gz VJSFKBIDLYLRIM-UHFFFAOYSA-N 1 2 461.540 1.815 50 0 JDAALO Cc1ccc(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 ZINC000013164506 555365143 /nfs/dbraw/zinc/36/51/43/555365143.db2.gz VJSFKBIDLYLRIM-UHFFFAOYSA-N 1 2 461.540 1.815 50 0 JDAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O ZINC000009575903 555372354 /nfs/dbraw/zinc/37/23/54/555372354.db2.gz XVGMTSMMDHBZHA-RUZDIDTESA-N 1 2 493.520 1.564 50 0 JDAALO Cc1c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2oc1C(=O)N1CC[NH+](C)CC1 ZINC000009673155 555396283 /nfs/dbraw/zinc/39/62/83/555396283.db2.gz OICMHFQUSQNACI-UHFFFAOYSA-N 1 2 463.556 1.656 50 0 JDAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000009594107 555409820 /nfs/dbraw/zinc/40/98/20/555409820.db2.gz IHRBPIWOZCOWQD-IEBWSBKVSA-N 1 2 475.567 1.806 50 0 JDAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000009594107 555409823 /nfs/dbraw/zinc/40/98/23/555409823.db2.gz IHRBPIWOZCOWQD-IEBWSBKVSA-N 1 2 475.567 1.806 50 0 JDAALO C[C@@H](c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009713780 555441272 /nfs/dbraw/zinc/44/12/72/555441272.db2.gz UCPJLVUCLFLKAJ-NSHDSACASA-N 1 2 473.534 1.771 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3cccc[nH+]3)CC1)cn2C ZINC000009724156 555456123 /nfs/dbraw/zinc/45/61/23/555456123.db2.gz BRMKNYSVEADJFL-UHFFFAOYSA-N 1 2 483.594 1.926 50 0 JDAALO CC(C)CCn1c(C[N@@H+]2CCC[C@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009731473 555468370 /nfs/dbraw/zinc/46/83/70/555468370.db2.gz ISHQLNCXKDDYAM-SFHVURJKSA-N 1 2 452.559 1.678 50 0 JDAALO CC(C)CCn1c(C[N@H+]2CCC[C@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009731473 555468374 /nfs/dbraw/zinc/46/83/74/555468374.db2.gz ISHQLNCXKDDYAM-SFHVURJKSA-N 1 2 452.559 1.678 50 0 JDAALO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@@H]1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009741785 555473148 /nfs/dbraw/zinc/47/31/48/555473148.db2.gz MNIXMRQFVXIQAG-HSZRJFAPSA-N 1 2 497.621 1.883 50 0 JDAALO O=C(NCc1cn2ccccc2[nH+]1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009750514 555482306 /nfs/dbraw/zinc/48/23/06/555482306.db2.gz HFRGYMJWEFHVCL-UHFFFAOYSA-N 1 2 456.524 1.823 50 0 JDAALO O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000009789027 555506576 /nfs/dbraw/zinc/50/65/76/555506576.db2.gz KSLPEBJWJZRPQC-DEOSSOPVSA-N 1 2 480.565 1.442 50 0 JDAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCO2 ZINC000019877725 555524603 /nfs/dbraw/zinc/52/46/03/555524603.db2.gz GHSJIMODZSETLO-UHFFFAOYSA-N 1 2 489.550 1.297 50 0 JDAALO O=C(C1=NNC(=O)CC1)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000019884029 555528061 /nfs/dbraw/zinc/52/80/61/555528061.db2.gz VHBKOUDQBAIJSD-HXRGIAOBSA-N 1 2 463.582 1.739 50 0 JDAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(F)cc1 ZINC000013636442 555545392 /nfs/dbraw/zinc/54/53/92/555545392.db2.gz QVSXOSVFIWCUTL-OAQYLSRUSA-N 1 2 487.963 1.957 50 0 JDAALO COc1ccc(OC)c(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000019943753 555561999 /nfs/dbraw/zinc/56/19/99/555561999.db2.gz UOLILLSLQBPCRL-UHFFFAOYSA-N 1 2 477.583 1.656 50 0 JDAALO CCOc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000019943732 555562016 /nfs/dbraw/zinc/56/20/16/555562016.db2.gz WZUNHVXTVFDTRH-UHFFFAOYSA-N 1 2 465.547 1.868 50 0 JDAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1 ZINC000013692103 555586694 /nfs/dbraw/zinc/58/66/94/555586694.db2.gz QNWVIMDBUDFHHX-OAQYLSRUSA-N 1 2 469.973 1.818 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](CCc4ccccn4)CC3)CC2)cc1 ZINC000013719211 555595421 /nfs/dbraw/zinc/59/54/21/555595421.db2.gz BDXQMICAGGYJRE-UHFFFAOYSA-N 1 2 472.611 1.878 50 0 JDAALO COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCC3)c1 ZINC000010255086 555662734 /nfs/dbraw/zinc/66/27/34/555662734.db2.gz LPPDVGOZXQTLIT-UHFFFAOYSA-N 1 2 459.572 1.363 50 0 JDAALO CS(=O)(=O)Nc1cc2ncn(CCc3ccccc3)c2c(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000020149297 555665129 /nfs/dbraw/zinc/66/51/29/555665129.db2.gz PYHZGZHEYCJZMA-UHFFFAOYSA-N 1 2 471.583 1.713 50 0 JDAALO C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000014112777 555690975 /nfs/dbraw/zinc/69/09/75/555690975.db2.gz IHTJKQNCLPWZKW-OFVILXPXSA-N 1 2 486.638 1.571 50 0 JDAALO C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000014112768 555691012 /nfs/dbraw/zinc/69/10/12/555691012.db2.gz IHTJKQNCLPWZKW-PXDATVDWSA-N 1 2 486.638 1.571 50 0 JDAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000014123323 555695530 /nfs/dbraw/zinc/69/55/30/555695530.db2.gz RYRPUFINBIWNOT-IBGZPJMESA-N 1 2 460.604 1.035 50 0 JDAALO COc1cc2c(cc1OC)[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1c3ccccc3CCN1C2=O ZINC000020208834 555701164 /nfs/dbraw/zinc/70/11/64/555701164.db2.gz RGQMBMXNZAAAKS-BJKOFHAPSA-N 1 2 465.550 1.989 50 0 JDAALO COc1cc2c(cc1OC)[C@@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1c3ccccc3CCN1C2=O ZINC000020208838 555701269 /nfs/dbraw/zinc/70/12/69/555701269.db2.gz RGQMBMXNZAAAKS-RPWUZVMVSA-N 1 2 465.550 1.989 50 0 JDAALO C[C@@]1(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)CCS(=O)(=O)C1 ZINC000014142103 555707619 /nfs/dbraw/zinc/70/76/19/555707619.db2.gz OPMCADTVEXEDGY-OAQYLSRUSA-N 1 2 497.618 1.202 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000014162974 555717135 /nfs/dbraw/zinc/71/71/35/555717135.db2.gz CXZDIJCAYIKMRP-SFHVURJKSA-N 1 2 494.639 1.216 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000014162974 555717137 /nfs/dbraw/zinc/71/71/37/555717137.db2.gz CXZDIJCAYIKMRP-SFHVURJKSA-N 1 2 494.639 1.216 50 0 JDAALO CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000014237438 555739916 /nfs/dbraw/zinc/73/99/16/555739916.db2.gz XEPMTPPLKYZZGG-UHFFFAOYSA-N 1 2 471.579 1.837 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC(n4c5ccccc5[nH]c4=O)CC3)c2)CC1 ZINC000014240764 555741590 /nfs/dbraw/zinc/74/15/90/555741590.db2.gz KRTBIXWTIHRPMB-UHFFFAOYSA-N 1 2 483.594 1.743 50 0 JDAALO CN(CC(=O)N1CCC[N@H+](CC(=O)NC(C)(C)C)CC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000014242649 555744840 /nfs/dbraw/zinc/74/48/40/555744840.db2.gz SDOPUIFSRURVFO-UHFFFAOYSA-N 1 2 474.627 1.909 50 0 JDAALO CN(CC(=O)N1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000014242649 555744842 /nfs/dbraw/zinc/74/48/42/555744842.db2.gz SDOPUIFSRURVFO-UHFFFAOYSA-N 1 2 474.627 1.909 50 0 JDAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000014247027 555750651 /nfs/dbraw/zinc/75/06/51/555750651.db2.gz AEPJBBPAZLQYGK-UHFFFAOYSA-N 1 2 494.658 1.089 50 0 JDAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000014247027 555750654 /nfs/dbraw/zinc/75/06/54/555750654.db2.gz AEPJBBPAZLQYGK-UHFFFAOYSA-N 1 2 494.658 1.089 50 0 JDAALO CCOC(=O)Cn1c2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2oc1=O ZINC000020287020 555755365 /nfs/dbraw/zinc/75/53/65/555755365.db2.gz GZPLIMBCHUXBKH-UHFFFAOYSA-N 1 2 459.524 1.664 50 0 JDAALO Cn1ncc2c1nc[nH+]c2SCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000011679185 555798718 /nfs/dbraw/zinc/79/87/18/555798718.db2.gz DEGFIOFGVZVSCD-UHFFFAOYSA-N 1 2 466.976 1.642 50 0 JDAALO CCn1c(=O)c(C(=O)CSc2[nH+]cnc3c2cnn3C)c(N)n(Cc2ccccc2)c1=O ZINC000011684016 555799152 /nfs/dbraw/zinc/79/91/52/555799152.db2.gz JHLRMMLOZZHCSF-UHFFFAOYSA-N 1 2 451.512 1.312 50 0 JDAALO COCCCN1C(=O)C[C@@](CC(=O)N2CCN(Cc3[nH+]ccn3C)CC2)(c2ccccc2C)C1=O ZINC000011789907 555825296 /nfs/dbraw/zinc/82/52/96/555825296.db2.gz NMVZJQLKPPCQDY-SANMLTNESA-N 1 2 481.597 1.496 50 0 JDAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@H]3CCCN(C(=O)c4cc(=O)[nH]c(=O)[nH]4)C3)cc2)CC1 ZINC000015066966 555867056 /nfs/dbraw/zinc/86/70/56/555867056.db2.gz KYHCJTSPICCNHR-IBGZPJMESA-N 1 2 499.568 1.681 50 0 JDAALO COC(=O)c1c(OCC[NH+]2CCOCC2)cc(=O)n2c1CCN(C(=O)c1sccc1C)CC2 ZINC000015067651 555867848 /nfs/dbraw/zinc/86/78/48/555867848.db2.gz MIMIYDARADHRHD-UHFFFAOYSA-N 1 2 475.567 1.414 50 0 JDAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000022069729 555869955 /nfs/dbraw/zinc/86/99/55/555869955.db2.gz SXAJDKXORICTFG-UHFFFAOYSA-N 1 2 489.594 1.478 50 0 JDAALO Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@@H](c1ccco1)[NH+](C)C ZINC000011998027 555880339 /nfs/dbraw/zinc/88/03/39/555880339.db2.gz DGCJUJRPQAKTSX-HOCLYGCPSA-N 1 2 455.558 1.482 50 0 JDAALO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](Cc3cc(=O)n4ccsc4n3)CC2)nc1 ZINC000015143815 555880491 /nfs/dbraw/zinc/88/04/91/555880491.db2.gz BKLRBSQZYOMHJC-UHFFFAOYSA-N 1 2 462.601 1.504 50 0 JDAALO Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1Cl ZINC000022239968 555895200 /nfs/dbraw/zinc/89/52/00/555895200.db2.gz BFQLUYJMBYELEF-UHFFFAOYSA-N 1 2 458.950 1.733 50 0 JDAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)C(=O)NC(N)=O ZINC000022240301 555895518 /nfs/dbraw/zinc/89/55/18/555895518.db2.gz VDHFTDRSARAFTA-HNNXBMFYSA-N 1 2 463.585 1.264 50 0 JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N(C)CCO)cc1)[N@H+](C)CC3)OCO2 ZINC000015414963 555906390 /nfs/dbraw/zinc/90/63/90/555906390.db2.gz LSSSOTDRWOQTDB-LJQANCHMSA-N 1 2 466.498 1.041 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N(C)CCO)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414963 555906394 /nfs/dbraw/zinc/90/63/94/555906394.db2.gz LSSSOTDRWOQTDB-LJQANCHMSA-N 1 2 466.498 1.041 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@@H]4CCCO4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414849 555906602 /nfs/dbraw/zinc/90/66/02/555906602.db2.gz BJSVWNJSFKEJMP-GHTZIAJQSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@@H]4CCCO4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414849 555906605 /nfs/dbraw/zinc/90/66/05/555906605.db2.gz BJSVWNJSFKEJMP-GHTZIAJQSA-N 1 2 492.536 1.886 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)NCCCO)[N@H+](C)CC3)OCO2 ZINC000015415045 555906937 /nfs/dbraw/zinc/90/69/37/555906937.db2.gz BIXVETHIBHHCOG-LJQANCHMSA-N 1 2 466.498 1.089 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)NCCCO)[N@@H+](C)CC3)OCO2 ZINC000015415045 555906938 /nfs/dbraw/zinc/90/69/38/555906938.db2.gz BIXVETHIBHHCOG-LJQANCHMSA-N 1 2 466.498 1.089 50 0 biogenic JDAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C[C@H]1COc2ccccc2O1 ZINC000015447104 555909470 /nfs/dbraw/zinc/90/94/70/555909470.db2.gz ZYMOEACHHQWFGG-FQEVSTJZSA-N 1 2 459.568 1.432 50 0 JDAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C[C@H]1COc2ccccc2O1 ZINC000015447104 555909472 /nfs/dbraw/zinc/90/94/72/555909472.db2.gz ZYMOEACHHQWFGG-FQEVSTJZSA-N 1 2 459.568 1.432 50 0 JDAALO CN1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)Nc4cc(F)c(F)cc4N)cn1c32 ZINC000015659813 555922987 /nfs/dbraw/zinc/92/29/87/555922987.db2.gz SVYPCJVYMPANOR-UHFFFAOYSA-N 1 2 488.470 1.923 50 0 JDAALO CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1 ZINC000022358495 555925386 /nfs/dbraw/zinc/92/53/86/555925386.db2.gz BGAOXWXBKLHIQI-IBGZPJMESA-N 1 2 480.612 1.517 50 0 JDAALO COc1ccc(N2CCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1Cl ZINC000022386132 555928463 /nfs/dbraw/zinc/92/84/63/555928463.db2.gz KCSCPISAMWOPEL-UHFFFAOYSA-N 1 2 460.922 1.043 50 0 JDAALO Cc1ccc(N2C[C@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCOCC2)c4=O)cc1C ZINC000022385766 555928509 /nfs/dbraw/zinc/92/85/09/555928509.db2.gz LIGIHTRZFDFDAN-INIZCTEOSA-N 1 2 452.559 1.634 50 0 JDAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2cc(C)ccc2C)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022406103 555929350 /nfs/dbraw/zinc/92/93/50/555929350.db2.gz QBDBNTQQIDOXNN-UHFFFAOYSA-N 1 2 464.570 1.764 50 0 JDAALO O=C(NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc(Br)o1 ZINC000012163291 555931909 /nfs/dbraw/zinc/93/19/09/555931909.db2.gz MIUXPAYDSSFVQZ-UHFFFAOYSA-N 1 2 457.350 1.709 50 0 JDAALO CC[N@H+](CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)c1cccc(C)c1 ZINC000015677775 555941847 /nfs/dbraw/zinc/94/18/47/555941847.db2.gz SIGMJJHMNAUHFU-HXUWFJFHSA-N 1 2 452.621 1.617 50 0 JDAALO CC[N@@H+](CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)c1cccc(C)c1 ZINC000015677775 555941849 /nfs/dbraw/zinc/94/18/49/555941849.db2.gz SIGMJJHMNAUHFU-HXUWFJFHSA-N 1 2 452.621 1.617 50 0 JDAALO COCCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851465 555957559 /nfs/dbraw/zinc/95/75/59/555957559.db2.gz PXQNRMHOISOLQA-OAQYLSRUSA-N 1 2 486.544 1.687 50 0 JDAALO COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)c1 ZINC000022908850 555965522 /nfs/dbraw/zinc/96/55/22/555965522.db2.gz FWBZRGPKSDSCDD-UHFFFAOYSA-N 1 2 474.583 1.812 50 0 JDAALO Cc1nnc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)s1 ZINC000022909150 555966928 /nfs/dbraw/zinc/96/69/28/555966928.db2.gz JNANGSGFJFSNOD-UHFFFAOYSA-N 1 2 450.590 1.345 50 0 JDAALO CC(=O)c1cccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 ZINC000012380193 555968576 /nfs/dbraw/zinc/96/85/76/555968576.db2.gz NWPAOAOUXADNHM-UHFFFAOYSA-N 1 2 473.551 1.728 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCCCCC2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000022913914 555968965 /nfs/dbraw/zinc/96/89/65/555968965.db2.gz GKLLDLYCRIEXGM-UHFFFAOYSA-N 1 2 459.547 1.126 50 0 JDAALO O=S(=O)(c1ccc(OC[C@H](O)C[NH+]2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1 ZINC000022921279 555975141 /nfs/dbraw/zinc/97/51/41/555975141.db2.gz BNKSRIUUBLAFMB-JOCHJYFZSA-N 1 2 475.611 1.265 50 0 JDAALO C=C1C(N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)=NS(=O)(=O)C1c1ccc(C)c(C)c1 ZINC000015732947 555977687 /nfs/dbraw/zinc/97/76/87/555977687.db2.gz URWQKARSEDGYHO-UHFFFAOYSA-N 1 2 474.627 1.937 50 0 JDAALO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000022928340 555979009 /nfs/dbraw/zinc/97/90/09/555979009.db2.gz UTRQKKDVTIQOPZ-NRFANRHFSA-N 1 2 450.583 1.757 50 0 JDAALO COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](CC(=O)N3CCOCC3)CC2)c1 ZINC000022928698 555979657 /nfs/dbraw/zinc/97/96/57/555979657.db2.gz VOFKQSUNCYZDEH-XMMPIXPASA-N 1 2 452.555 1.851 50 0 JDAALO COc1cccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](CC(=O)N3CCOCC3)CC2)c1 ZINC000022928694 555979823 /nfs/dbraw/zinc/97/98/23/555979823.db2.gz VOFKQSUNCYZDEH-DEOSSOPVSA-N 1 2 452.555 1.851 50 0 JDAALO C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)C1=O ZINC000022928599 555979861 /nfs/dbraw/zinc/97/98/61/555979861.db2.gz TZKMXWAXCOFHFZ-QHCPKHFHSA-N 1 2 463.529 1.710 50 0 JDAALO Cc1ccc(NC(=O)Cc2nc(CN3CC[NH+](CC(=O)N4CCOCC4)CC3)cs2)cc1 ZINC000022931509 555984578 /nfs/dbraw/zinc/98/45/78/555984578.db2.gz JHTABAGSIZYORS-UHFFFAOYSA-N 1 2 457.600 1.609 50 0 JDAALO Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996629 555996409 /nfs/dbraw/zinc/99/64/09/555996409.db2.gz MOKMNIZCUWRTSU-UHFFFAOYSA-N 1 2 499.637 1.702 50 0 JDAALO CCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023095777 556007849 /nfs/dbraw/zinc/00/78/49/556007849.db2.gz FSSIQCPHTIWZIO-UHFFFAOYSA-N 1 2 488.566 1.817 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)N1CCC[C@@H](O)C1)CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000023128485 556017682 /nfs/dbraw/zinc/01/76/82/556017682.db2.gz OCVRTKHFTJRYTI-MRXNPFEDSA-N 1 2 489.956 1.894 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)N1CCC[C@@H](O)C1)CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000023128485 556017687 /nfs/dbraw/zinc/01/76/87/556017687.db2.gz OCVRTKHFTJRYTI-MRXNPFEDSA-N 1 2 489.956 1.894 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CC[N@@H+](Cc1ccc3nsnc3c1)CC2 ZINC000023128777 556018159 /nfs/dbraw/zinc/01/81/59/556018159.db2.gz YOGXCKRVGCJXOO-UHFFFAOYSA-N 1 2 493.593 1.937 50 0 JDAALO COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CC[N@H+](Cc1ccc3nsnc3c1)CC2 ZINC000023128777 556018162 /nfs/dbraw/zinc/01/81/62/556018162.db2.gz YOGXCKRVGCJXOO-UHFFFAOYSA-N 1 2 493.593 1.937 50 0 JDAALO CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3cc[nH+]c(N4CCOCC4)c3)CC2)cc1 ZINC000023143619 556022546 /nfs/dbraw/zinc/02/25/46/556022546.db2.gz SUZQWFSGOVFLAT-UHFFFAOYSA-N 1 2 489.598 1.533 50 0 JDAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000012547189 556023777 /nfs/dbraw/zinc/02/37/77/556023777.db2.gz JWAMQXPHJPGZDA-UHFFFAOYSA-N 1 2 497.629 1.696 50 0 JDAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3ccccc3F)CC2)C1=O ZINC000023248681 556034369 /nfs/dbraw/zinc/03/43/69/556034369.db2.gz FDKIHHPGGJSKNM-RUZDIDTESA-N 1 2 467.545 1.918 50 0 JDAALO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCN(CCOc2ccccc2)CC1 ZINC000023257605 556036443 /nfs/dbraw/zinc/03/64/43/556036443.db2.gz VWTHGBUFLYDDEA-JOCHJYFZSA-N 1 2 486.638 1.605 50 0 JDAALO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCN(CCOc2ccccc2)CC1 ZINC000023257608 556036460 /nfs/dbraw/zinc/03/64/60/556036460.db2.gz VWTHGBUFLYDDEA-QFIPXVFZSA-N 1 2 486.638 1.605 50 0 JDAALO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000023377581 556050243 /nfs/dbraw/zinc/05/02/43/556050243.db2.gz JKLFTKVDVNPMIU-ZDUSSCGKSA-N 1 2 453.465 1.074 50 0 JDAALO C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)[N@@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000012590833 556086942 /nfs/dbraw/zinc/08/69/42/556086942.db2.gz CJCVUCBXESOJBC-OAHLLOKOSA-N 1 2 478.537 1.836 50 0 JDAALO C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)[N@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000012590833 556086944 /nfs/dbraw/zinc/08/69/44/556086944.db2.gz CJCVUCBXESOJBC-OAHLLOKOSA-N 1 2 478.537 1.836 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CC[NH+](Cc4ccco4)CC3)CC2)cc1 ZINC000023818668 556089588 /nfs/dbraw/zinc/08/95/88/556089588.db2.gz UYZLAHUUZVYBJQ-UHFFFAOYSA-N 1 2 488.610 1.546 50 0 JDAALO O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2cccs2)CC1 ZINC000023844473 556090851 /nfs/dbraw/zinc/09/08/51/556090851.db2.gz KYOJIAVAKBYHAO-UHFFFAOYSA-N 1 2 451.570 1.532 50 0 JDAALO O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023866159 556094527 /nfs/dbraw/zinc/09/45/27/556094527.db2.gz RKVYHYJYAXSBPA-UHFFFAOYSA-N 1 2 486.594 1.598 50 0 JDAALO O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023873100 556096491 /nfs/dbraw/zinc/09/64/91/556096491.db2.gz YJWOVSFVTBOQQS-FQEVSTJZSA-N 1 2 487.578 1.831 50 0 JDAALO O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000023873360 556097247 /nfs/dbraw/zinc/09/72/47/556097247.db2.gz HNMKLWPFAIIRMO-FQEVSTJZSA-N 1 2 487.578 1.831 50 0 JDAALO O=C(CSc1nnnn1Cc1cccs1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023908488 556100438 /nfs/dbraw/zinc/10/04/38/556100438.db2.gz QJASTZLZEKTWFN-UHFFFAOYSA-N 1 2 458.569 1.948 50 0 JDAALO O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023935361 556101712 /nfs/dbraw/zinc/10/17/12/556101712.db2.gz MPBXPOIKKIPGGG-UHFFFAOYSA-N 1 2 454.552 1.395 50 0 JDAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000023968165 556108292 /nfs/dbraw/zinc/10/82/92/556108292.db2.gz IYHZQAUANISZID-NRFANRHFSA-N 1 2 468.579 1.749 50 0 JDAALO CC(C)(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)[NH+]1CCOCC1 ZINC000023989565 556113751 /nfs/dbraw/zinc/11/37/51/556113751.db2.gz XBHLLMKHGIWXOM-UHFFFAOYSA-N 1 2 480.631 1.148 50 0 JDAALO O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000023995595 556115818 /nfs/dbraw/zinc/11/58/18/556115818.db2.gz QGUNVJJVAGREMH-UHFFFAOYSA-N 1 2 488.566 1.624 50 0 JDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)c1 ZINC000012911934 556131017 /nfs/dbraw/zinc/13/10/17/556131017.db2.gz QSGKGVHDBDWJJD-UHFFFAOYSA-N 1 2 458.559 1.993 50 0 JDAALO CCn1c(C[NH+]2CCN(c3ccccn3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000024529239 556135126 /nfs/dbraw/zinc/13/51/26/556135126.db2.gz YOICPNVPQRLWNB-UHFFFAOYSA-N 1 2 470.599 1.794 50 0 JDAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1n[nH]c(=O)c2ccccc21 ZINC000024529383 556135248 /nfs/dbraw/zinc/13/52/48/556135248.db2.gz QUNQLFNAVGPZCB-UHFFFAOYSA-N 1 2 471.539 1.176 50 0 JDAALO C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000012916879 556136161 /nfs/dbraw/zinc/13/61/61/556136161.db2.gz AVWYLUYGHXBJBH-RHSMWYFYSA-N 1 2 451.545 1.100 50 0 JDAALO C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000012916883 556136178 /nfs/dbraw/zinc/13/61/78/556136178.db2.gz AVWYLUYGHXBJBH-WMLDXEAASA-N 1 2 451.545 1.100 50 0 JDAALO CCOc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000024590178 556137377 /nfs/dbraw/zinc/13/73/77/556137377.db2.gz DTJKOWVMVFBAFN-SFHVURJKSA-N 1 2 480.583 1.849 50 0 JDAALO Cc1cccc2nc(C(=O)Nc3ccc(S(=O)(=O)NCCC[NH+]4CCOCC4)cc3)cn21 ZINC000024601978 556138375 /nfs/dbraw/zinc/13/83/75/556138375.db2.gz DVGPKKQZCJIYCU-UHFFFAOYSA-N 1 2 457.556 1.896 50 0 JDAALO Cn1ncc2c1nc[nH+]c2SCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000025000625 556171813 /nfs/dbraw/zinc/17/18/13/556171813.db2.gz MAJKOHKLHAZFHA-UHFFFAOYSA-N 1 2 473.005 1.703 50 0 JDAALO CCC(CC)[C@@H](CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+]1CCOCC1 ZINC000012997267 556189726 /nfs/dbraw/zinc/18/97/26/556189726.db2.gz XUKXBRBVUBKEBS-OAQYLSRUSA-N 1 2 473.661 1.886 50 0 JDAALO CCC(CC)[C@H](CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+]1CCOCC1 ZINC000012997269 556189744 /nfs/dbraw/zinc/18/97/44/556189744.db2.gz XUKXBRBVUBKEBS-NRFANRHFSA-N 1 2 473.661 1.886 50 0 JDAALO COc1ccccc1N1CC[NH+]([C@@H](CNC(=O)C(=O)NCc2ccco2)c2cccnc2)CC1 ZINC000016973386 556192573 /nfs/dbraw/zinc/19/25/73/556192573.db2.gz ISRCXQZIHMPVQS-QFIPXVFZSA-N 1 2 463.538 1.979 50 0 JDAALO O=C(Nc1snnc1C(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000025184219 556203684 /nfs/dbraw/zinc/20/36/84/556203684.db2.gz LEHKYMXKFSBQPC-UHFFFAOYSA-N 1 2 480.558 1.040 50 0 JDAALO Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000025515520 556218760 /nfs/dbraw/zinc/21/87/60/556218760.db2.gz KTZLORPUYVCJBD-UHFFFAOYSA-N 1 2 487.578 1.703 50 0 JDAALO COc1ccc(CC(=O)NCCc2cn3ccccc3[nH+]2)cc1S(=O)(=O)N1CCOCC1 ZINC000025525643 556219413 /nfs/dbraw/zinc/21/94/13/556219413.db2.gz URBLTXSMEYEGPP-UHFFFAOYSA-N 1 2 458.540 1.265 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccccc2F)CC1 ZINC000017177872 556232749 /nfs/dbraw/zinc/23/27/49/556232749.db2.gz HCJNMBHPXDYXNW-QHCPKHFHSA-N 1 2 479.560 1.603 50 0 JDAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000017179645 556233929 /nfs/dbraw/zinc/23/39/29/556233929.db2.gz HTHQXGLRQNARRJ-OAHLLOKOSA-N 1 2 478.596 1.543 50 0 JDAALO COc1cccc(N2CC[NH+](CC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)c1 ZINC000013039468 556240423 /nfs/dbraw/zinc/24/04/23/556240423.db2.gz HXRQWEQKKCUHBJ-UHFFFAOYSA-N 1 2 472.611 1.659 50 0 JDAALO O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000026082515 556240533 /nfs/dbraw/zinc/24/05/33/556240533.db2.gz ASUHRIDQDIIBKX-UHFFFAOYSA-N 1 2 482.990 1.526 50 0 JDAALO CSCC[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013056085 556250651 /nfs/dbraw/zinc/25/06/51/556250651.db2.gz LVCNPBDZAFFQRZ-GOSISDBHSA-N 1 2 452.577 1.970 50 0 JDAALO CCN(CC)C(=O)C[NH+]1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 ZINC000017287431 556251198 /nfs/dbraw/zinc/25/11/98/556251198.db2.gz ZPSIFGKDPATEGK-UHFFFAOYSA-N 1 2 450.543 1.302 50 0 JDAALO COc1ccccc1N1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 ZINC000013060865 556256268 /nfs/dbraw/zinc/25/62/68/556256268.db2.gz ZONIZMUKXQEPRV-UHFFFAOYSA-N 1 2 472.611 1.659 50 0 JDAALO CC(C)CCN(C(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013060780 556256323 /nfs/dbraw/zinc/25/63/23/556256323.db2.gz CUNRERIXVBFYJI-QZTJIDSGSA-N 1 2 457.575 1.655 50 0 JDAALO CNC(=O)C[NH+]1CCC(NS(=O)(=O)c2cc(Br)ccc2Br)CC1 ZINC000026975913 556267865 /nfs/dbraw/zinc/26/78/65/556267865.db2.gz AHRDHBZLYNSBLV-UHFFFAOYSA-N 1 2 469.199 1.700 50 0 JDAALO COc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1S(=O)(=O)N1CCCc2ccccc21 ZINC000013073445 556273199 /nfs/dbraw/zinc/27/31/99/556273199.db2.gz ZJWUJFKUBNJOPA-UHFFFAOYSA-N 1 2 459.568 1.899 50 0 JDAALO CS(=O)(=O)CC[C@@H](C(=O)N1CC[NH+](CCc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O ZINC000027253119 556275666 /nfs/dbraw/zinc/27/56/66/556275666.db2.gz DZUBCBHUUXZDIN-QFIPXVFZSA-N 1 2 483.590 1.473 50 0 JDAALO COc1cc(OC)cc(N2C(=O)C[C@@H]([NH+]3CCC4(CC3)C(=O)NCN4c3ccccc3)C2=O)c1 ZINC000018190978 556300921 /nfs/dbraw/zinc/30/09/21/556300921.db2.gz AWNQFZYDFFWRDL-OAQYLSRUSA-N 1 2 464.522 1.764 50 0 JDAALO COc1cc(C(=O)N2CC[NH+](Cc3cccs3)CC2)ccc1OCC(=O)N1CCOCC1 ZINC000013108749 556306534 /nfs/dbraw/zinc/30/65/34/556306534.db2.gz CKRFLPPIDCDOKS-UHFFFAOYSA-N 1 2 459.568 1.952 50 0 JDAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000018524829 556322485 /nfs/dbraw/zinc/32/24/85/556322485.db2.gz CAFPWPJROHHQFK-HNNXBMFYSA-N 1 2 475.596 1.484 50 0 JDAALO COc1cccc([C@@H](NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c2[nH+]ccn2C)c1 ZINC000029096159 556346537 /nfs/dbraw/zinc/34/65/37/556346537.db2.gz SBPOUBNMUCZOKI-HXUWFJFHSA-N 1 2 453.524 1.763 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1)Nc1ccccc1Cl ZINC000019539036 556353269 /nfs/dbraw/zinc/35/32/69/556353269.db2.gz DYTUYQLZKIUPQE-UHFFFAOYSA-N 1 2 490.029 1.942 50 0 JDAALO O=C(CN1C(=O)c2ccccc2C1=O)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000019791053 556370252 /nfs/dbraw/zinc/37/02/52/556370252.db2.gz QZXBVQJCTZSJLH-UHFFFAOYSA-N 1 2 496.523 1.876 50 0 JDAALO Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)[C@H](C)[NH+]1CCOCC1)C2 ZINC000019810340 556381354 /nfs/dbraw/zinc/38/13/54/556381354.db2.gz ZXYZDLWNRPONTF-INIZCTEOSA-N 1 2 464.613 1.535 50 0 JDAALO Cc1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)[NH+]2CCOCC2)cc1 ZINC000019819023 556387422 /nfs/dbraw/zinc/38/74/22/556387422.db2.gz DFJRZKDNRFLSBY-OAQYLSRUSA-N 1 2 457.552 1.865 50 0 JDAALO CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]CCOc2ccc(OC)cc2)cc1 ZINC000019820968 556390967 /nfs/dbraw/zinc/39/09/67/556390967.db2.gz WTZPSAGNIIOTCR-SFTDATJTSA-N 1 2 453.582 1.866 50 0 JDAALO COCCN1C(=O)c2ccc(C(=O)Nc3c4c(c(OC)c5c3CC[N@H+](C)C5)OCO4)cc2C1=O ZINC000032123979 556426584 /nfs/dbraw/zinc/42/65/84/556426584.db2.gz WJGKVGHLGJEQIK-UHFFFAOYSA-N 1 2 467.478 1.907 50 0 biogenic JDAALO COCCN1C(=O)c2ccc(C(=O)Nc3c4c(c(OC)c5c3CC[N@@H+](C)C5)OCO4)cc2C1=O ZINC000032123979 556426587 /nfs/dbraw/zinc/42/65/87/556426587.db2.gz WJGKVGHLGJEQIK-UHFFFAOYSA-N 1 2 467.478 1.907 50 0 biogenic JDAALO COc1ccc(OCC[NH+]2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000032678526 556469801 /nfs/dbraw/zinc/46/98/01/556469801.db2.gz KSOVNJLJQKJBKT-QGZVFWFLSA-N 1 2 465.547 1.724 50 0 JDAALO CCOC(=O)C1=C(CN2CC[NH+](CC(=O)N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(C)o1 ZINC000032754855 556487158 /nfs/dbraw/zinc/48/71/58/556487158.db2.gz QBZJAALDXZJJRW-QFIPXVFZSA-N 1 2 473.574 1.389 50 0 JDAALO O=S(=O)(NCC[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCO2 ZINC000032810021 556500100 /nfs/dbraw/zinc/50/01/00/556500100.db2.gz KIGDABMQUTVAHG-UHFFFAOYSA-N 1 2 472.489 1.972 50 0 JDAALO CN(C)C(=O)C[N@@H+]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CC1 ZINC000032818973 556503393 /nfs/dbraw/zinc/50/33/93/556503393.db2.gz GTUVGKHPCPENJE-UHFFFAOYSA-N 1 2 489.013 1.502 50 0 JDAALO CN(C)C(=O)C[N@H+]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CC1 ZINC000032818973 556503395 /nfs/dbraw/zinc/50/33/95/556503395.db2.gz GTUVGKHPCPENJE-UHFFFAOYSA-N 1 2 489.013 1.502 50 0 JDAALO CCOC(=O)C1=C(C[NH2+][C@]2(C)CCS(=O)(=O)C2)NC(=O)N[C@@H]1c1ccccc1OC(F)F ZINC000032856175 556512608 /nfs/dbraw/zinc/51/26/08/556512608.db2.gz FACGEHMEUAAMBK-OXQOHEQNSA-N 1 2 473.498 1.626 50 0 JDAALO NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000032889832 556523735 /nfs/dbraw/zinc/52/37/35/556523735.db2.gz CXYVMBULFIOKML-LJQANCHMSA-N 1 2 455.515 1.095 50 0 JDAALO COc1ccccc1[C@@H](NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)c1[nH+]ccn1C ZINC000032893088 556524523 /nfs/dbraw/zinc/52/45/23/556524523.db2.gz WJUYJPRRLNHGOI-OAQYLSRUSA-N 1 2 466.542 1.495 50 0 JDAALO NC(=O)C[N@@H+]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 ZINC000032934768 556550194 /nfs/dbraw/zinc/55/01/94/556550194.db2.gz CYHDXDOMPKWGAF-UHFFFAOYSA-N 1 2 477.414 1.414 50 0 JDAALO NC(=O)C[N@H+]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 ZINC000032934768 556550196 /nfs/dbraw/zinc/55/01/96/556550196.db2.gz CYHDXDOMPKWGAF-UHFFFAOYSA-N 1 2 477.414 1.414 50 0 JDAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000008684733 562952249 /nfs/dbraw/zinc/95/22/49/562952249.db2.gz LZFUMWQRWFANCT-HSZRJFAPSA-N 1 2 479.560 1.603 50 0 JDAALO COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3ccc(C)cc3[nH+]2)c1OC ZINC000038149285 563131999 /nfs/dbraw/zinc/13/19/99/563131999.db2.gz NDKLKMGGRFWRGU-IBGZPJMESA-N 1 2 451.527 1.667 50 0 JDAALO CC[NH+]1CCN(C(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000056964066 563206417 /nfs/dbraw/zinc/20/64/17/563206417.db2.gz CIQVVGRCJKHZPE-UHFFFAOYSA-N 1 2 487.582 1.481 50 0 JDAALO CCN(C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000059919484 563209437 /nfs/dbraw/zinc/20/94/37/563209437.db2.gz FGCQICKEVLSWHF-UHFFFAOYSA-N 1 2 496.999 1.996 50 0 JDAALO COc1cccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccccc3)CC2)c1 ZINC000054313857 569589965 /nfs/dbraw/zinc/58/99/65/569589965.db2.gz LWQYUSGDMUVDOA-JOCHJYFZSA-N 1 2 465.554 1.173 50 0 JDAALO CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc3c(c2)OCO3)cc1 ZINC000055408421 569591821 /nfs/dbraw/zinc/59/18/21/569591821.db2.gz XDIMCTZYHATFMQ-PXNSSMCTSA-N 1 2 466.537 1.103 50 0 JDAALO COCCn1c(N2CC[NH+](Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952896 569593555 /nfs/dbraw/zinc/59/35/55/569593555.db2.gz CPPRMAWPYZILOX-UHFFFAOYSA-N 1 2 477.363 1.154 50 0 JDAALO COCCn1c(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952889 569593658 /nfs/dbraw/zinc/59/36/58/569593658.db2.gz MYEMUBQBULXMSD-UHFFFAOYSA-N 1 2 467.357 1.699 50 0 JDAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)C3=NN(c4ccccc4)C(=O)[C@H](C)N3)CC2)c1 ZINC000032982939 569606751 /nfs/dbraw/zinc/60/67/51/569606751.db2.gz KQZDSOYQTPBCBC-KRWDZBQOSA-N 1 2 451.527 1.686 50 0 JDAALO CCn1c(=O)c(C(=O)C[N@H+](C)Cc2ccccc2N2CCOCC2)c(N)n(Cc2ccccc2)c1=O ZINC000062271387 569610402 /nfs/dbraw/zinc/61/04/02/569610402.db2.gz HVVDOLVXXCHOMJ-UHFFFAOYSA-N 1 2 491.592 1.812 50 0 JDAALO CCn1c(=O)c(C(=O)C[N@@H+](C)Cc2ccccc2N2CCOCC2)c(N)n(Cc2ccccc2)c1=O ZINC000062271387 569610403 /nfs/dbraw/zinc/61/04/03/569610403.db2.gz HVVDOLVXXCHOMJ-UHFFFAOYSA-N 1 2 491.592 1.812 50 0 JDAALO Cn1c(C[NH+](Cc2ccccc2OC2CCCC2)Cc2cc(=O)n(C)c(=O)n2C)cc(=O)n(C)c1=O ZINC000062566581 569611194 /nfs/dbraw/zinc/61/11/94/569611194.db2.gz CCCYUGFRHZELON-UHFFFAOYSA-N 1 2 495.580 1.005 50 0 JDAALO COc1ccc(C2(CNC(=O)N3CCN(S(=O)(=O)N4CC[NH+](C)CC4)CC3)CCCCC2)cc1 ZINC000062591904 569612462 /nfs/dbraw/zinc/61/24/62/569612462.db2.gz KNTZCBHERLHSCN-UHFFFAOYSA-N 1 2 493.674 1.717 50 0 JDAALO O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3ccccc3)s2)CC1)NCC[NH+]1CCOCC1 ZINC000033024950 569620456 /nfs/dbraw/zinc/62/04/56/569620456.db2.gz NZLWTXFNWJQIFD-UHFFFAOYSA-N 1 2 486.598 1.481 50 0 JDAALO C[NH+](C)CCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)c(C(=O)[O-])c2)CC1 ZINC000064589554 569621005 /nfs/dbraw/zinc/62/10/05/569621005.db2.gz DPKUSNFWGGIVAR-UHFFFAOYSA-N 1 2 471.533 1.576 50 0 JDAALO COc1cc(NC(=O)N2CCC(CC(=O)NCC[NH+]3CCOCC3)CC2)cc(OC)c1OC ZINC000064846806 569638948 /nfs/dbraw/zinc/63/89/48/569638948.db2.gz VRUJNBZEJLOVBS-UHFFFAOYSA-N 1 2 464.563 1.795 50 0 JDAALO O=C(Nc1ccc2c(c1)CCC2)c1coc(CN2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677248 569641701 /nfs/dbraw/zinc/64/17/01/569641701.db2.gz DSKFPTKYHJLKQR-QFIPXVFZSA-N 1 2 469.586 1.226 50 0 JDAALO Cc1ccc(NC(=O)c2coc(CN3CCN(C[C@@H](O)C[NH+]4CCOCC4)CC3)n2)cc1F ZINC000034677473 569642023 /nfs/dbraw/zinc/64/20/23/569642023.db2.gz LUIZYBVDQSOHQZ-LJQANCHMSA-N 1 2 461.538 1.185 50 0 JDAALO CC(=O)N1CCN(C(=O)c2coc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)CC1 ZINC000034684366 569644942 /nfs/dbraw/zinc/64/49/42/569644942.db2.gz XETCXZOMLRGGDG-UHFFFAOYSA-N 1 2 455.515 1.025 50 0 JDAALO COc1cccc(C(=O)N(CC[NH+]2CCOCC2)C[C@@H]2CN(C(=O)c3ccco3)CCO2)c1 ZINC000034686265 569645270 /nfs/dbraw/zinc/64/52/70/569645270.db2.gz ZLVFTXYVZQFAHI-OAQYLSRUSA-N 1 2 457.527 1.604 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691502 569646091 /nfs/dbraw/zinc/64/60/91/569646091.db2.gz HJFSZPKKNPVJOQ-ZWKOTPCHSA-N 1 2 484.462 1.893 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691502 569646092 /nfs/dbraw/zinc/64/60/92/569646092.db2.gz HJFSZPKKNPVJOQ-ZWKOTPCHSA-N 1 2 484.462 1.893 50 0 JDAALO CC(C)(C)OC[C@H](O)C[N@@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)Cc2ccccc2)C1 ZINC000034691651 569646103 /nfs/dbraw/zinc/64/61/03/569646103.db2.gz WCUANHKJYXHEOE-RPWUZVMVSA-N 1 2 477.646 1.267 50 0 JDAALO CC(C)(C)OC[C@H](O)C[N@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)Cc2ccccc2)C1 ZINC000034691651 569646105 /nfs/dbraw/zinc/64/61/05/569646105.db2.gz WCUANHKJYXHEOE-RPWUZVMVSA-N 1 2 477.646 1.267 50 0 JDAALO CC(C)OC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691620 569646152 /nfs/dbraw/zinc/64/61/52/569646152.db2.gz JWHPRFMCAJRZOB-GOTSBHOMSA-N 1 2 467.582 1.087 50 0 JDAALO CC(C)OC[C@@H](O)C[N@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691620 569646153 /nfs/dbraw/zinc/64/61/53/569646153.db2.gz JWHPRFMCAJRZOB-GOTSBHOMSA-N 1 2 467.582 1.087 50 0 JDAALO CC(C)(C)OC[C@H](O)C[N@@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000034691645 569646188 /nfs/dbraw/zinc/64/61/88/569646188.db2.gz VHHYFKQQJNTQSI-RTWAWAEBSA-N 1 2 481.609 1.477 50 0 JDAALO CC(C)(C)OC[C@H](O)C[N@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000034691645 569646189 /nfs/dbraw/zinc/64/61/89/569646189.db2.gz VHHYFKQQJNTQSI-RTWAWAEBSA-N 1 2 481.609 1.477 50 0 JDAALO CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)N3CC[NH+](C)CC3)c1)NC(=O)CCC2=O ZINC000065020737 569648347 /nfs/dbraw/zinc/64/83/47/569648347.db2.gz WDJLVZCHVYUCDK-UHFFFAOYSA-N 1 2 475.571 1.820 50 0 JDAALO CCC[NH+]1CCN(S(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(CC)n2)C(=O)CO3)CC1 ZINC000065022503 569649072 /nfs/dbraw/zinc/64/90/72/569649072.db2.gz KCAVIJSHAPMRSN-UHFFFAOYSA-N 1 2 483.978 1.927 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2cc3c(cc2C)N(Cc2noc(C4CC4)n2)C(=O)CO3)CC1 ZINC000065022832 569649608 /nfs/dbraw/zinc/64/96/08/569649608.db2.gz BDVBPNNQRFOIJI-UHFFFAOYSA-N 1 2 461.544 1.507 50 0 JDAALO Cc1nc(-c2cc(S(=O)(=O)N3CC[NH+](C)CC3)c(C)n2C)sc1C(=O)N1CCOCC1 ZINC000065036103 569652963 /nfs/dbraw/zinc/65/29/63/569652963.db2.gz JDZIHJLOMNVPEV-UHFFFAOYSA-N 1 2 467.617 1.174 50 0 JDAALO Cc1nc(-c2cc(S(=O)(=O)N3CC[NH+](C)CC3)c(C)n2C)sc1C(=O)N1CCCC1 ZINC000065036455 569653515 /nfs/dbraw/zinc/65/35/15/569653515.db2.gz ODVFHZGDBSXLRD-UHFFFAOYSA-N 1 2 451.618 1.938 50 0 JDAALO Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CC(=O)N2CCN(c4cccc[nH+]4)CC2)C3)cc1 ZINC000034792016 569660455 /nfs/dbraw/zinc/66/04/55/569660455.db2.gz VPTHNVQZAFVMMV-QHCPKHFHSA-N 1 2 460.538 1.531 50 0 JDAALO CC(C)n1c2ccc(S(=O)(=O)N3CCC(CC(=O)NCC[NH+]4CCOCC4)CC3)cc2oc1=O ZINC000065086127 569660636 /nfs/dbraw/zinc/66/06/36/569660636.db2.gz FZPVLGNNGWDFKW-UHFFFAOYSA-N 1 2 494.614 1.415 50 0 JDAALO C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000034863304 569667935 /nfs/dbraw/zinc/66/79/35/569667935.db2.gz ARLNYJDHYUWZTN-INIZCTEOSA-N 1 2 489.550 1.578 50 0 JDAALO CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000035306750 569679919 /nfs/dbraw/zinc/67/99/19/569679919.db2.gz NSQOCMGWSOQNHD-UHFFFAOYSA-N 1 2 474.583 1.732 50 0 JDAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)N(C)CC(=O)N1CCOCC1)CC2 ZINC000035336587 569681163 /nfs/dbraw/zinc/68/11/63/569681163.db2.gz PYHPVJHNLYIHIP-SANMLTNESA-N 1 2 467.566 1.969 50 0 JDAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)N(C)CC(=O)N1CCOCC1)CC2 ZINC000035336587 569681164 /nfs/dbraw/zinc/68/11/64/569681164.db2.gz PYHPVJHNLYIHIP-SANMLTNESA-N 1 2 467.566 1.969 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000067285858 569683452 /nfs/dbraw/zinc/68/34/52/569683452.db2.gz BZRQSJIALRWNIW-HXUWFJFHSA-N 1 2 461.515 1.714 50 0 JDAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000067285858 569683453 /nfs/dbraw/zinc/68/34/53/569683453.db2.gz BZRQSJIALRWNIW-HXUWFJFHSA-N 1 2 461.515 1.714 50 0 JDAALO CCOC(=O)C1C(C[NH+]2CCC(C(N)=O)CC2)=NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286179 569683712 /nfs/dbraw/zinc/68/37/12/569683712.db2.gz CHLTZWCQFHMSTI-KRWDZBQOSA-N 1 2 465.348 1.818 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1OC ZINC000067286466 569684046 /nfs/dbraw/zinc/68/40/46/569684046.db2.gz WVPAOSYWHLITRK-IBGZPJMESA-N 1 2 491.541 1.722 50 0 JDAALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000067287402 569684252 /nfs/dbraw/zinc/68/42/52/569684252.db2.gz RUDOHPQVPQEQQW-LJQANCHMSA-N 1 2 451.545 1.932 50 0 JDAALO Nc1nc(N2CC[NH+](CC(=O)N3CCCC3)CC2)ncc1C(=O)NCc1ccc(F)c(Cl)c1 ZINC000067336474 569687657 /nfs/dbraw/zinc/68/76/57/569687657.db2.gz YGWMZAKOVOVHNQ-UHFFFAOYSA-N 1 2 475.956 1.526 50 0 JDAALO COc1ccc(S(=O)(=O)c2cnc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)nc2N)cc1 ZINC000067336304 569687662 /nfs/dbraw/zinc/68/76/62/569687662.db2.gz JLHBYKYKNXMDSN-UHFFFAOYSA-N 1 2 474.587 1.210 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCC(C)CC2)CC1 ZINC000035399018 569689387 /nfs/dbraw/zinc/68/93/87/569689387.db2.gz FEGSEUINXOVCRZ-UHFFFAOYSA-N 1 2 476.643 1.941 50 0 JDAALO O=C(C[N@@H+]1CCCC[C@H]1C1OCCO1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000069263323 569692565 /nfs/dbraw/zinc/69/25/65/569692565.db2.gz WPKUZWFNXJWTEG-KRWDZBQOSA-N 1 2 457.980 1.400 50 0 JDAALO O=C(C[N@H+]1CCCC[C@H]1C1OCCO1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000069263323 569692566 /nfs/dbraw/zinc/69/25/66/569692566.db2.gz WPKUZWFNXJWTEG-KRWDZBQOSA-N 1 2 457.980 1.400 50 0 JDAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccc(NC(=O)c2cccs2)cc1 ZINC000069947096 569694127 /nfs/dbraw/zinc/69/41/27/569694127.db2.gz JCVORCBBEVCVFY-UHFFFAOYSA-N 1 2 471.583 1.415 50 0 JDAALO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000035431107 569695276 /nfs/dbraw/zinc/69/52/76/569695276.db2.gz HCMGGOHMNARPOT-FQEVSTJZSA-N 1 2 485.562 1.748 50 0 JDAALO CCOc1ccc(NC(=O)c2cnc(N3CC[NH+](CC(=O)N4CCCCC4)CC3)nc2N)cc1 ZINC000071772245 569697938 /nfs/dbraw/zinc/69/79/38/569697938.db2.gz ZMFHWTYFIDCKSY-UHFFFAOYSA-N 1 2 467.574 1.844 50 0 JDAALO COc1ccc(-c2noc(CCCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3[NH+]3CCCCC3)n2)cc1 ZINC000071892635 569699130 /nfs/dbraw/zinc/69/91/30/569699130.db2.gz JXXLGEAWIAFMJL-RTBURBONSA-N 1 2 462.572 1.836 50 0 JDAALO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000071892573 569699158 /nfs/dbraw/zinc/69/91/58/569699158.db2.gz YTCXOWIYOLXIET-MSOLQXFVSA-N 1 2 489.685 1.233 50 0 JDAALO O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000035562390 569704853 /nfs/dbraw/zinc/70/48/53/569704853.db2.gz ZKBLTZOBVRAILH-UHFFFAOYSA-N 1 2 464.526 1.393 50 0 JDAALO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[NH+]([C@H](C)C(=O)N3CCCCC3)CC2)cc1 ZINC000078752121 569706725 /nfs/dbraw/zinc/70/67/25/569706725.db2.gz IDNWJNZESLKGOW-IRLDBZIGSA-N 1 2 476.643 1.693 50 0 JDAALO O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000079493824 569707548 /nfs/dbraw/zinc/70/75/48/569707548.db2.gz AZUUPOIRXYPGCV-NRFANRHFSA-N 1 2 473.595 1.208 50 0 JDAALO O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000079493824 569707550 /nfs/dbraw/zinc/70/75/50/569707550.db2.gz AZUUPOIRXYPGCV-NRFANRHFSA-N 1 2 473.595 1.208 50 0 JDAALO COc1cc2nc(C)n(CC(=O)N3CC[NH+](CCc4ccccn4)CC3)c(=O)c2cc1OC ZINC000079494624 569707632 /nfs/dbraw/zinc/70/76/32/569707632.db2.gz WXSUWNDQJSSIAA-UHFFFAOYSA-N 1 2 451.527 1.504 50 0 JDAALO Cc1cnc(NC(=O)CN(CCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(F)cc2)s1 ZINC000035758511 569709642 /nfs/dbraw/zinc/70/96/42/569709642.db2.gz XBQZOJAMUXJALW-UHFFFAOYSA-N 1 2 456.565 1.942 50 0 JDAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cnccn3)C[C@@H]12 ZINC000035908135 569723898 /nfs/dbraw/zinc/72/38/98/569723898.db2.gz SMBNSOIVLGCOCP-CTNGQTDRSA-N 1 2 490.530 1.811 50 0 JDAALO O=C1CCCN1c1ccc(CN2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000095483237 569725185 /nfs/dbraw/zinc/72/51/85/569725185.db2.gz LUVJPNJVABKIKL-QFIPXVFZSA-N 1 2 490.560 1.987 50 0 JDAALO O=C(Cn1c2ccccc2c2c1-c1nc3ccccc3c(=O)n1CC2)N1CC[NH+](CCO)CC1 ZINC000095613840 569728268 /nfs/dbraw/zinc/72/82/68/569728268.db2.gz VHLDNFXBQYQKHU-UHFFFAOYSA-N 1 2 457.534 1.711 50 0 biogenic JDAALO CCCc1nn(C)c2c1NC(c1cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc1OCC)=NC2 ZINC000095630522 569728394 /nfs/dbraw/zinc/72/83/94/569728394.db2.gz KLFBMBCUGJYAHX-UHFFFAOYSA-N 1 2 460.604 1.889 50 0 JDAALO CCC(=O)N1CCCN(c2nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc(=O)[nH]2)CC1 ZINC000035926367 569729502 /nfs/dbraw/zinc/72/95/02/569729502.db2.gz HPKLGBLSSVYSEB-UHFFFAOYSA-N 1 2 482.585 1.265 50 0 JDAALO CCC(=O)N1CCCN(c2nc(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)[nH]2)CC1 ZINC000035926367 569729503 /nfs/dbraw/zinc/72/95/03/569729503.db2.gz HPKLGBLSSVYSEB-UHFFFAOYSA-N 1 2 482.585 1.265 50 0 JDAALO CCC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)CC1 ZINC000095924683 569729831 /nfs/dbraw/zinc/72/98/31/569729831.db2.gz OYBRHLPDAXYPKE-UHFFFAOYSA-N 1 2 482.628 1.028 50 0 JDAALO O=C(NCC[NH+]1CCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1)c1ccccc1F ZINC000097001684 569743970 /nfs/dbraw/zinc/74/39/70/569743970.db2.gz ZPJRKYGPZIPIOR-UHFFFAOYSA-N 1 2 467.476 1.699 50 0 JDAALO COC(=O)c1c(NC(=O)CN2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@@H](C)C2 ZINC000097527145 569745380 /nfs/dbraw/zinc/74/53/80/569745380.db2.gz PNKVIXOYBYMGPX-CABCVRRESA-N 1 2 462.616 1.883 50 0 JDAALO O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000036038266 569752342 /nfs/dbraw/zinc/75/23/42/569752342.db2.gz NXOVNEVLFBGSIL-UHFFFAOYSA-N 1 2 471.627 1.953 50 0 JDAALO COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)c1 ZINC000100117122 569753256 /nfs/dbraw/zinc/75/32/56/569753256.db2.gz WNKBVQSCFXUFAW-FQEVSTJZSA-N 1 2 451.479 1.714 50 0 JDAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCC(=O)N3CCSCC3)co2)CC1 ZINC000036365768 569772915 /nfs/dbraw/zinc/77/29/15/569772915.db2.gz OSYQDXAFGRPFPN-UHFFFAOYSA-N 1 2 459.568 1.925 50 0 JDAALO CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)cc1 ZINC000036384555 569773865 /nfs/dbraw/zinc/77/38/65/569773865.db2.gz NTUUZQCNHFRNGD-UHFFFAOYSA-N 1 2 478.615 1.057 50 0 JDAALO CCn1c(=O)c(C(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)c(N)n(Cc2ccccc2)c1=O ZINC000036398737 569775280 /nfs/dbraw/zinc/77/52/80/569775280.db2.gz AYUZVQZKHIOASD-UHFFFAOYSA-N 1 2 478.549 1.919 50 0 JDAALO CCn1c(=O)c(C(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3C2)c(N)n(Cc2ccccc2)c1=O ZINC000036398737 569775281 /nfs/dbraw/zinc/77/52/81/569775281.db2.gz AYUZVQZKHIOASD-UHFFFAOYSA-N 1 2 478.549 1.919 50 0 JDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)CC1 ZINC000036405659 569775472 /nfs/dbraw/zinc/77/54/72/569775472.db2.gz MOHJNOPYWZREEL-UHFFFAOYSA-N 1 2 495.001 1.857 50 0 JDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3ccc4c(c3)OCCCO4)nc2)CC1 ZINC000036442639 569775931 /nfs/dbraw/zinc/77/59/31/569775931.db2.gz OTRMQDCNSOWJLI-UHFFFAOYSA-N 1 2 478.596 1.910 50 0 JDAALO CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc(OC)c(OC)c2)cc1 ZINC000036592879 569777079 /nfs/dbraw/zinc/77/70/79/569777079.db2.gz HNUCYPQZFWPBCS-GHTZIAJQSA-N 1 2 453.582 1.995 50 0 JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@H](C)O)cc1)[N@H+](C)CC3)OCO2 ZINC000037133149 569781292 /nfs/dbraw/zinc/78/12/92/569781292.db2.gz HRHFNGMIFBZEGJ-ORAYPTAESA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@H](C)O)cc1)[N@@H+](C)CC3)OCO2 ZINC000037133149 569781293 /nfs/dbraw/zinc/78/12/93/569781293.db2.gz HRHFNGMIFBZEGJ-ORAYPTAESA-N 1 2 466.498 1.088 50 0 biogenic JDAALO COc1ccc(-c2nc(N3CCN(CC[NH+]4CCOCC4)CC3)nc3nn(C)c(N)c32)cc1OC ZINC000037358629 569783772 /nfs/dbraw/zinc/78/37/72/569783772.db2.gz AHLWPEJIOGBUGM-UHFFFAOYSA-N 1 2 482.589 1.084 50 0 JDAALO Cc1ccccc1OCC(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCOCC1)C(=O)CO2 ZINC000037511822 569791809 /nfs/dbraw/zinc/79/18/09/569791809.db2.gz GSSKSABSMMSWBT-UHFFFAOYSA-N 1 2 467.522 1.431 50 0 JDAALO O=C(CN1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21)NCC[NH+]1CCOCC1 ZINC000037513023 569792659 /nfs/dbraw/zinc/79/26/59/569792659.db2.gz OPYYRQCHNKMXSJ-UHFFFAOYSA-N 1 2 487.940 1.776 50 0 JDAALO Cc1cc(C)cc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCC[NH+]2CCOCC2)C(=O)CO3)c1 ZINC000037520075 569792714 /nfs/dbraw/zinc/79/27/14/569792714.db2.gz PSIYMPZJVJMFKD-UHFFFAOYSA-N 1 2 481.549 1.739 50 0 JDAALO O=c1occ(C[NH+]2CCOCC2)c([O-])c1C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000101409680 569797095 /nfs/dbraw/zinc/79/70/95/569797095.db2.gz QYUSZEZEPSINCY-UHFFFAOYSA-N 1 2 454.449 1.914 50 0 JDAALO CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2ncc3c2nc[nH+]c3NCc2ccco2)cc1 ZINC000038484214 569801428 /nfs/dbraw/zinc/80/14/28/569801428.db2.gz LOYOFPDPTVJOLV-UHFFFAOYSA-N 1 2 469.527 1.712 50 0 JDAALO Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000102288999 569811801 /nfs/dbraw/zinc/81/18/01/569811801.db2.gz UPRHWEBKLSITDZ-WOJBJXKFSA-N 1 2 463.600 1.671 50 0 JDAALO COCCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CC[NH+](C)CC3)Oc3ccccc32)cc1C ZINC000040149772 569819377 /nfs/dbraw/zinc/81/93/77/569819377.db2.gz VXDQHZXECZMYKZ-HSZRJFAPSA-N 1 2 489.594 1.751 50 0 JDAALO O=c1[nH]c2ccc(S(=O)(=O)N3CC[NH+](Cc4csc5ccccc45)CC3)cc2[nH]c1=O ZINC000103385327 569834840 /nfs/dbraw/zinc/83/48/40/569834840.db2.gz SAAKNDQTBLGYFH-UHFFFAOYSA-N 1 2 456.549 1.938 50 0 JDAALO C[C@@H](C(=O)NC(=O)NC1CCCCC1)[N@H+](C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000048260308 569845590 /nfs/dbraw/zinc/84/55/90/569845590.db2.gz YSADSXDFEZQTLC-INIZCTEOSA-N 1 2 453.584 1.545 50 0 JDAALO C[C@@H](C(=O)NC(=O)NC1CCCCC1)[N@@H+](C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000048260308 569845591 /nfs/dbraw/zinc/84/55/91/569845591.db2.gz YSADSXDFEZQTLC-INIZCTEOSA-N 1 2 453.584 1.545 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@H+](C[C@@H](O)COCC(C)C)CCO2)cc1 ZINC000105038235 569851399 /nfs/dbraw/zinc/85/13/99/569851399.db2.gz DWVHLKIHHDLWMW-RPBOFIJWSA-N 1 2 477.646 1.504 50 0 JDAALO Cc1ccc(C(=O)N(CCN2CCOCC2)C[C@@H]2C[N@@H+](C[C@@H](O)COCC(C)C)CCO2)cc1 ZINC000105038235 569851400 /nfs/dbraw/zinc/85/14/00/569851400.db2.gz DWVHLKIHHDLWMW-RPBOFIJWSA-N 1 2 477.646 1.504 50 0 JDAALO COC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CC(C)C)C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000169680443 569870434 /nfs/dbraw/zinc/87/04/34/569870434.db2.gz VYVSDIRRUQUSTP-RTBURBONSA-N 1 2 454.564 1.519 50 0 JDAALO COC[C@H](O)C[N@H+]1CCO[C@@H](CN(CC(C)C)C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000169680443 569870435 /nfs/dbraw/zinc/87/04/35/569870435.db2.gz VYVSDIRRUQUSTP-RTBURBONSA-N 1 2 454.564 1.519 50 0 JDAALO CC(C)OC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000169680440 569870491 /nfs/dbraw/zinc/87/04/91/569870491.db2.gz JWHPRFMCAJRZOB-DHIUTWEWSA-N 1 2 467.582 1.087 50 0 JDAALO CC(C)OC[C@H](O)C[N@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000169680440 569870492 /nfs/dbraw/zinc/87/04/92/569870492.db2.gz JWHPRFMCAJRZOB-DHIUTWEWSA-N 1 2 467.582 1.087 50 0 JDAALO COCCN(C[C@@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000169680600 569870575 /nfs/dbraw/zinc/87/05/75/569870575.db2.gz MUEFVNXABYMDBS-SFTDATJTSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000169680600 569870576 /nfs/dbraw/zinc/87/05/76/569870576.db2.gz MUEFVNXABYMDBS-SFTDATJTSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000169680600 569870577 /nfs/dbraw/zinc/87/05/77/569870577.db2.gz MUEFVNXABYMDBS-SFTDATJTSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000169680585 569870629 /nfs/dbraw/zinc/87/06/29/569870629.db2.gz WSUGRNBQNFOWCY-LEWJYISDSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000169680585 569870630 /nfs/dbraw/zinc/87/06/30/569870630.db2.gz WSUGRNBQNFOWCY-LEWJYISDSA-N 1 2 489.535 1.188 50 0 JDAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000169680585 569870631 /nfs/dbraw/zinc/87/06/31/569870631.db2.gz WSUGRNBQNFOWCY-LEWJYISDSA-N 1 2 489.535 1.188 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=NC(=O)N[C@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)C1 ZINC000226946096 570039513 /nfs/dbraw/zinc/03/95/13/570039513.db2.gz OMKWZJONINOCTO-FOIQADDNSA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=NC(=O)N[C@H](c3ccc(OC)c(OC)c3)C2C(=O)OC)C1 ZINC000226946096 570039515 /nfs/dbraw/zinc/03/95/15/570039515.db2.gz OMKWZJONINOCTO-FOIQADDNSA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@@H](c3ccc(OC)c(OC)c3)NC(=O)N2)C1 ZINC000226946096 570039517 /nfs/dbraw/zinc/03/95/17/570039517.db2.gz OMKWZJONINOCTO-FOIQADDNSA-N 1 2 461.515 1.760 50 0 JDAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@@H](c3ccc(OC)c(OC)c3)NC(=O)N2)C1 ZINC000226946096 570039518 /nfs/dbraw/zinc/03/95/18/570039518.db2.gz OMKWZJONINOCTO-FOIQADDNSA-N 1 2 461.515 1.760 50 0 JDAALO O=C1C[C@H](N2CCC[N@@H+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 ZINC000239415327 570051721 /nfs/dbraw/zinc/05/17/21/570051721.db2.gz UEMSFHCSFQKZKZ-SFTDATJTSA-N 1 2 482.487 1.937 50 0 JDAALO O=C1C[C@H](N2CCC[N@H+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1 ZINC000239415327 570051723 /nfs/dbraw/zinc/05/17/23/570051723.db2.gz UEMSFHCSFQKZKZ-SFTDATJTSA-N 1 2 482.487 1.937 50 0 JDAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5ccnn5C)CC4)c3CO2)cc1 ZINC000263618491 570173518 /nfs/dbraw/zinc/17/35/18/570173518.db2.gz UBEFRVVOHXUWME-JOCHJYFZSA-N 1 2 451.531 1.686 50 0 JDAALO