smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009781540 194960277 /nfs/dbraw/zinc/96/02/77/194960277.db2.gz ASNMKLCCTRSUQT-MOPGFXCFSA-N 1 2 490.633 4.814 50 30 JJEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000012642420 195071770 /nfs/dbraw/zinc/07/17/70/195071770.db2.gz JYYQGGFJWDEWOC-XMMPIXPASA-N 1 2 486.572 4.521 50 30 JJEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000012642420 195071773 /nfs/dbraw/zinc/07/17/73/195071773.db2.gz JYYQGGFJWDEWOC-XMMPIXPASA-N 1 2 486.572 4.521 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102483297 130136896 /nfs/dbraw/zinc/13/68/96/130136896.db2.gz NFCPZANCSWHEHJ-ZHHPLPSFSA-N 1 2 479.964 4.837 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102483297 130136903 /nfs/dbraw/zinc/13/69/03/130136903.db2.gz NFCPZANCSWHEHJ-ZHHPLPSFSA-N 1 2 479.964 4.837 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)cc1Cl ZINC000102509268 130163478 /nfs/dbraw/zinc/16/34/78/130163478.db2.gz CTGQUBBSQAUENQ-NHFXJNLRSA-N 1 2 471.966 4.509 50 30 JJEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccco3)cc2)c1 ZINC000102701366 130247051 /nfs/dbraw/zinc/24/70/51/130247051.db2.gz ZXFDARCGZGJXNP-CZNAVJSXSA-N 1 2 497.551 4.876 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102717064 130263311 /nfs/dbraw/zinc/26/33/11/130263311.db2.gz WMWPJYVMYQVRNI-ZHHPLPSFSA-N 1 2 479.964 4.836 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102717064 130263314 /nfs/dbraw/zinc/26/33/14/130263314.db2.gz WMWPJYVMYQVRNI-ZHHPLPSFSA-N 1 2 479.964 4.836 50 30 JJEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102892891 130375293 /nfs/dbraw/zinc/37/52/93/130375293.db2.gz AYHZSZXMUZDMDY-IUKMQXEJSA-N 1 2 490.987 4.902 50 30 JJEALO CC(=O)c1ccc(N2C(=O)C[C@H](SC(Nc3ccc(F)cc3)=[NH+]CCc3ccccc3)C2=O)cc1 ZINC000012380093 518343307 /nfs/dbraw/zinc/34/33/07/518343307.db2.gz KWGATSVZTIKQDD-DEOSSOPVSA-N 1 2 489.572 4.913 50 30 JJEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009135591 519047675 /nfs/dbraw/zinc/04/76/75/519047675.db2.gz WTVFEBCUBVLXKU-SBXHHDGASA-N 1 2 497.035 4.782 50 30 JJEALO C=CCOc1ccccc1/C=C1\SC(=S)N(C[NH+]2CCN(c3ccc(C)cc3)CC2)C1=O ZINC000015799804 519065001 /nfs/dbraw/zinc/06/50/01/519065001.db2.gz VIRMYSKCBILKGT-QJOMJCCJSA-N 1 2 465.644 4.541 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009076253 519840077 /nfs/dbraw/zinc/84/00/77/519840077.db2.gz RKSUALAWWBZFRC-SPNSGGJLSA-N 1 2 474.601 4.510 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000009271575 520328017 /nfs/dbraw/zinc/32/80/17/520328017.db2.gz UAQVEAZHWFVFBM-RUZDIDTESA-N 1 2 489.572 4.739 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000009271575 520328025 /nfs/dbraw/zinc/32/80/25/520328025.db2.gz UAQVEAZHWFVFBM-RUZDIDTESA-N 1 2 489.572 4.739 50 30 JJEALO CCOC(=O)N1CCc2c(C#N)c(NC(=O)C[NH+](Cc3ccccc3)Cc3ccccc3)sc2C1 ZINC000008637009 520968276 /nfs/dbraw/zinc/96/82/76/520968276.db2.gz SZNGNYDMACHLOX-UHFFFAOYSA-N 1 2 488.613 4.775 50 30 JJEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)cc(OC)c1OC ZINC000020611209 521969748 /nfs/dbraw/zinc/96/97/48/521969748.db2.gz SOWGZLUYFLHDDA-WACDNTCMSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO COc1ccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000015729112 523547258 /nfs/dbraw/zinc/54/72/58/523547258.db2.gz QWEZBLJILAWKDW-UHFFFAOYSA-N 1 2 474.580 4.877 50 30 JJEALO Cc1cc(O)c(CN2CC[NH+](C)CC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647197 525313468 /nfs/dbraw/zinc/31/34/68/525313468.db2.gz ZLCBMNOKJIMTKE-MTJSOVHGSA-N 1 2 483.362 4.573 50 30 JJEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312210 525516374 /nfs/dbraw/zinc/51/63/74/525516374.db2.gz ZXROLLMNOPGWIP-WAIKUNEKSA-N 1 2 477.948 4.529 50 30 JJEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312210 525516382 /nfs/dbraw/zinc/51/63/82/525516382.db2.gz ZXROLLMNOPGWIP-WAIKUNEKSA-N 1 2 477.948 4.529 50 30 JJEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000009814595 525685018 /nfs/dbraw/zinc/68/50/18/525685018.db2.gz RXKYMHOXKRCIML-HSZRJFAPSA-N 1 2 474.561 4.555 50 30 JJEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000009814595 525685030 /nfs/dbraw/zinc/68/50/30/525685030.db2.gz RXKYMHOXKRCIML-HSZRJFAPSA-N 1 2 474.561 4.555 50 30 JJEALO N#CCCN(C(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21)c1ccc2c(c1)OCCO2 ZINC000009493257 526452579 /nfs/dbraw/zinc/45/25/79/526452579.db2.gz QWSQBCCEPQRSFG-UHFFFAOYSA-N 1 2 495.564 4.846 50 30 JJEALO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009282419 527175810 /nfs/dbraw/zinc/17/58/10/527175810.db2.gz NPKFBXJOMMAOGL-RUZDIDTESA-N 1 2 483.572 4.631 50 30 JJEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009282419 527175817 /nfs/dbraw/zinc/17/58/17/527175817.db2.gz NPKFBXJOMMAOGL-RUZDIDTESA-N 1 2 483.572 4.631 50 30 JJEALO Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1nc(C[N@H+]2C[C@H](C)C[C@H](C)C2)cs1 ZINC000022295834 527538728 /nfs/dbraw/zinc/53/87/28/527538728.db2.gz USXARWKOQQKEAG-IYBDPMFKSA-N 1 2 451.596 4.894 50 30 JJEALO Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1nc(C[N@@H+]2C[C@H](C)C[C@H](C)C2)cs1 ZINC000022295834 527538734 /nfs/dbraw/zinc/53/87/34/527538734.db2.gz USXARWKOQQKEAG-IYBDPMFKSA-N 1 2 451.596 4.894 50 30 JJEALO Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C(=O)OC(C)(C)C)CC[N@@H+](C)C2 ZINC000004150753 527549306 /nfs/dbraw/zinc/54/93/06/527549306.db2.gz DRLMMKVGWBXNLO-DHRITJCHSA-N 1 2 452.580 4.642 50 30 JJEALO Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C(=O)OC(C)(C)C)CC[N@H+](C)C2 ZINC000004150753 527549310 /nfs/dbraw/zinc/54/93/10/527549310.db2.gz DRLMMKVGWBXNLO-DHRITJCHSA-N 1 2 452.580 4.642 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000096304922 535255105 /nfs/dbraw/zinc/25/51/05/535255105.db2.gz KCKBJVLFAAYBCB-QHCPKHFHSA-N 1 2 479.964 4.994 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000096304922 535255110 /nfs/dbraw/zinc/25/51/10/535255110.db2.gz KCKBJVLFAAYBCB-QHCPKHFHSA-N 1 2 479.964 4.994 50 30 JJEALO Oc1c(Br)cc(Br)cc1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000002324944 554148879 /nfs/dbraw/zinc/14/88/79/554148879.db2.gz HUQDYMVLEDLWCK-SSDVNMTOSA-N 1 2 487.623 4.722 50 30 JJEALO C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008897090 554787330 /nfs/dbraw/zinc/78/73/30/554787330.db2.gz ZJJCAQXYMGZMKK-CABCVRRESA-N 1 2 498.653 4.818 50 30 JJEALO N#Cc1ccc(NC(=O)Cn2c(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c3c2=O)cc1 ZINC000009531261 555326113 /nfs/dbraw/zinc/32/61/13/555326113.db2.gz PDXTYYMSFAQGJI-UHFFFAOYSA-N 1 2 489.626 4.683 50 30 JJEALO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1C#N ZINC000009711919 555434992 /nfs/dbraw/zinc/43/49/92/555434992.db2.gz AIWDNXNGMVHEBU-UHFFFAOYSA-N 1 2 461.610 4.771 50 30 JJEALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c(OC)c1 ZINC000014076087 555680212 /nfs/dbraw/zinc/68/02/12/555680212.db2.gz RBLANAABPBURKM-HSZRJFAPSA-N 1 2 450.583 4.885 50 30 JJEALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c(OC)c1 ZINC000014076087 555680214 /nfs/dbraw/zinc/68/02/14/555680214.db2.gz RBLANAABPBURKM-HSZRJFAPSA-N 1 2 450.583 4.885 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020171550 555680903 /nfs/dbraw/zinc/68/09/03/555680903.db2.gz CIJLTCLEGHMSKC-PSEMEYMGSA-N 1 2 474.601 4.510 50 30 JJEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1cccc(Cl)c1 ZINC000020309119 555765655 /nfs/dbraw/zinc/76/56/55/555765655.db2.gz HHCUJNBRZDYWRR-QFIPXVFZSA-N 1 2 464.949 4.729 50 30 JJEALO COc1cc(C[N@H+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)ccc1OC(F)F ZINC000015143951 555880374 /nfs/dbraw/zinc/88/03/74/555880374.db2.gz JZKRRXQDSWAVCE-UHFFFAOYSA-N 1 2 482.531 4.705 50 30 JJEALO COc1cc(C[N@@H+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)ccc1OC(F)F ZINC000015143951 555880376 /nfs/dbraw/zinc/88/03/76/555880376.db2.gz JZKRRXQDSWAVCE-UHFFFAOYSA-N 1 2 482.531 4.705 50 30 JJEALO N#CCCC[NH+]1CCN(C(=O)c2ccc(-c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)cc2)CC1 ZINC000023426173 556053580 /nfs/dbraw/zinc/05/35/80/556053580.db2.gz KBFVGCSCDIQTBC-UHFFFAOYSA-N 1 2 467.495 4.824 50 30 JJEALO N#CCCC[NH+]1CCN(C(=O)c2ccc(-c3cc(-c4cccc(C(F)(F)F)c4)[nH]n3)cc2)CC1 ZINC000023426173 556053581 /nfs/dbraw/zinc/05/35/81/556053581.db2.gz KBFVGCSCDIQTBC-UHFFFAOYSA-N 1 2 467.495 4.824 50 30 JJEALO COc1ccccc1NC(=NC(=O)c1cccc(C)c1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000032946199 556560856 /nfs/dbraw/zinc/56/08/56/556560856.db2.gz MUJKSXPWXLTCCV-UHFFFAOYSA-N 1 2 460.553 4.569 50 30 JJEALO Cc1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000035671850 569706361 /nfs/dbraw/zinc/70/63/61/569706361.db2.gz YVVRSGZWGASALN-QFIPXVFZSA-N 1 2 452.942 4.573 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1Cl ZINC000096101689 569732671 /nfs/dbraw/zinc/73/26/71/569732671.db2.gz KVMCYYGCPFWBLI-QFIPXVFZSA-N 1 2 465.937 4.604 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1Cl ZINC000096101689 569732673 /nfs/dbraw/zinc/73/26/73/569732673.db2.gz KVMCYYGCPFWBLI-QFIPXVFZSA-N 1 2 465.937 4.604 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096793156 569743081 /nfs/dbraw/zinc/74/30/81/569743081.db2.gz JXOKECBCHXSVEU-HSZRJFAPSA-N 1 2 495.963 4.612 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096793156 569743082 /nfs/dbraw/zinc/74/30/82/569743082.db2.gz JXOKECBCHXSVEU-HSZRJFAPSA-N 1 2 495.963 4.612 50 30 JJEALO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N(CC)CC)Cc1ccccc1F ZINC000036313057 569760611 /nfs/dbraw/zinc/76/06/11/569760611.db2.gz VKZGPHSKTFCOCC-HSZRJFAPSA-N 1 2 467.585 4.893 50 30 JJEALO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N(CC)CC)Cc1ccccc1F ZINC000036313057 569760612 /nfs/dbraw/zinc/76/06/12/569760612.db2.gz VKZGPHSKTFCOCC-HSZRJFAPSA-N 1 2 467.585 4.893 50 30 JJEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000102863016 569825288 /nfs/dbraw/zinc/82/52/88/569825288.db2.gz XWOKJAZDUXXTLD-YDJIHCHBSA-N 1 2 456.329 4.702 50 30 JJEALO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000102863016 569825289 /nfs/dbraw/zinc/82/52/89/569825289.db2.gz XWOKJAZDUXXTLD-YDJIHCHBSA-N 1 2 456.329 4.702 50 30 JJEALO CC1(C)CCC[C@@](C)(C#CC[N@@H+]2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000247866426 570070244 /nfs/dbraw/zinc/07/02/44/570070244.db2.gz IVXVPTKNSXUVIX-IRPSRAIASA-N 1 2 456.586 4.623 50 30 JJEALO CC1(C)CCC[C@@](C)(C#CC[N@H+]2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000247866426 570070246 /nfs/dbraw/zinc/07/02/46/570070246.db2.gz IVXVPTKNSXUVIX-IRPSRAIASA-N 1 2 456.586 4.623 50 30 JJEALO CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(C[N@@H+]2CCc3ccccc3C2)C1=O ZINC000002922989 194170217 /nfs/dbraw/zinc/17/02/17/194170217.db2.gz QISYNHWHOYFGKT-QVTSOHHYSA-N 1 2 497.668 4.865 50 30 JJEALO CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(C[N@H+]2CCc3ccccc3C2)C1=O ZINC000002922989 194170220 /nfs/dbraw/zinc/17/02/20/194170220.db2.gz QISYNHWHOYFGKT-QVTSOHHYSA-N 1 2 497.668 4.865 50 30 JJEALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000003389722 194310839 /nfs/dbraw/zinc/31/08/39/194310839.db2.gz FIPHNYBGYLFSQD-ZDUSSCGKSA-N 1 2 462.413 4.586 50 30 JJEALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000003389722 194310842 /nfs/dbraw/zinc/31/08/42/194310842.db2.gz FIPHNYBGYLFSQD-ZDUSSCGKSA-N 1 2 462.413 4.586 50 30 JJEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102488957 130143000 /nfs/dbraw/zinc/14/30/00/130143000.db2.gz FTRFLSMILDFPSJ-IUKMQXEJSA-N 1 2 489.572 4.583 50 30 JJEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102488957 130143003 /nfs/dbraw/zinc/14/30/03/130143003.db2.gz FTRFLSMILDFPSJ-IUKMQXEJSA-N 1 2 489.572 4.583 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102499290 130153568 /nfs/dbraw/zinc/15/35/68/130153568.db2.gz VVQHZMUVBHCABF-NPJIAGGLSA-N 1 2 489.572 4.581 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102499290 130153571 /nfs/dbraw/zinc/15/35/71/130153571.db2.gz VVQHZMUVBHCABF-NPJIAGGLSA-N 1 2 489.572 4.581 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102520603 130173032 /nfs/dbraw/zinc/17/30/32/130173032.db2.gz KTPRJOLRYDOCAS-ZHHPLPSFSA-N 1 2 479.964 4.837 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102520603 130173036 /nfs/dbraw/zinc/17/30/36/130173036.db2.gz KTPRJOLRYDOCAS-ZHHPLPSFSA-N 1 2 479.964 4.837 50 30 JJEALO C=CCCC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH+]c1N1CCOCC1 ZINC000014987091 518691976 /nfs/dbraw/zinc/69/19/76/518691976.db2.gz YMRMHVJZJOTNOZ-UHFFFAOYSA-N 1 2 477.580 4.757 50 30 JJEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009489581 519048766 /nfs/dbraw/zinc/04/87/66/519048766.db2.gz NHSTUIGJYLPXED-UWHSVAFCSA-N 1 2 459.546 4.842 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009340016 519839374 /nfs/dbraw/zinc/83/93/74/519839374.db2.gz CUAPBWOCGBEDLI-SBXHHDGASA-N 1 2 483.008 4.607 50 30 JJEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020649817 520416652 /nfs/dbraw/zinc/41/66/52/520416652.db2.gz QNOYHQPOTBJPMQ-JMIUGGIZSA-N 1 2 474.351 4.869 50 30 JJEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020649817 520416666 /nfs/dbraw/zinc/41/66/66/520416666.db2.gz QNOYHQPOTBJPMQ-JMIUGGIZSA-N 1 2 474.351 4.869 50 30 JJEALO CC[NH+]1CCN(c2ccc(/N=C/c3cc(Br)c(O)c(Br)c3)cc2)CC1 ZINC000009934836 521697648 /nfs/dbraw/zinc/69/76/48/521697648.db2.gz XDPWOQSFSUSBBG-LPYMAVHISA-N 1 2 467.205 4.810 50 30 JJEALO COc1ccc(C[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000016677558 524017331 /nfs/dbraw/zinc/01/73/31/524017331.db2.gz LLOZQNLJJFFGHV-QFIPXVFZSA-N 1 2 463.534 4.677 50 30 JJEALO COc1ccc(N2CC[NH+](Cc3c4c(c(C)cc3O)C(=O)/C(=C/c3ccc(F)cc3)O4)CC2)cc1 ZINC000041585679 524427329 /nfs/dbraw/zinc/42/73/29/524427329.db2.gz QKOJETWEYFWTRG-XYGWBWBKSA-N 1 2 474.532 4.787 50 30 JJEALO Cc1c(C#N)c2nc3ccccc3n2c(NCC[NH+]2CCOCC2)c1Cc1ccccc1Cl ZINC000020462130 525532426 /nfs/dbraw/zinc/53/24/26/525532426.db2.gz AEWSIWYZHMKZJX-UHFFFAOYSA-N 1 2 459.981 4.656 50 30 JJEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009334371 526021459 /nfs/dbraw/zinc/02/14/59/526021459.db2.gz XLIOXPMYCUQZIJ-XMMPIXPASA-N 1 2 459.546 4.647 50 30 JJEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009334371 526021468 /nfs/dbraw/zinc/02/14/68/526021468.db2.gz XLIOXPMYCUQZIJ-XMMPIXPASA-N 1 2 459.546 4.647 50 30 JJEALO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000009282420 527175397 /nfs/dbraw/zinc/17/53/97/527175397.db2.gz NPKFBXJOMMAOGL-VWLOTQADSA-N 1 2 483.572 4.631 50 30 JJEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000009282420 527175403 /nfs/dbraw/zinc/17/54/03/527175403.db2.gz NPKFBXJOMMAOGL-VWLOTQADSA-N 1 2 483.572 4.631 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102492235 535283919 /nfs/dbraw/zinc/28/39/19/535283919.db2.gz SNYCTFLCDXGFOQ-IUKMQXEJSA-N 1 2 489.572 4.583 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102492235 535283921 /nfs/dbraw/zinc/28/39/21/535283921.db2.gz SNYCTFLCDXGFOQ-IUKMQXEJSA-N 1 2 489.572 4.583 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102541960 535417302 /nfs/dbraw/zinc/41/73/02/535417302.db2.gz JOEQVBSFCHPCMM-NPJIAGGLSA-N 1 2 489.572 4.501 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102541960 535417305 /nfs/dbraw/zinc/41/73/05/535417305.db2.gz JOEQVBSFCHPCMM-NPJIAGGLSA-N 1 2 489.572 4.501 50 30 JJEALO COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009465269 555239059 /nfs/dbraw/zinc/23/90/59/555239059.db2.gz QXQAXDDGSYMGFX-OALUTQOASA-N 1 2 490.633 4.814 50 30 JJEALO COc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009465275 555239100 /nfs/dbraw/zinc/23/91/00/555239100.db2.gz QXQAXDDGSYMGFX-RTBURBONSA-N 1 2 490.633 4.814 50 30 JJEALO C=CC[NH+]1CCN(C(=O)c2cc(-c3cccc(C)c3)nc3ccc(Br)cc32)CC1 ZINC000013321617 555375609 /nfs/dbraw/zinc/37/56/09/555375609.db2.gz WZZCONPZDBUOQU-UHFFFAOYSA-N 1 2 450.380 4.917 50 30 JJEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000013381813 555393196 /nfs/dbraw/zinc/39/31/96/555393196.db2.gz RACDDYMILPUSBX-NRFANRHFSA-N 1 2 480.362 4.623 50 30 JJEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000013381813 555393199 /nfs/dbraw/zinc/39/31/99/555393199.db2.gz RACDDYMILPUSBX-NRFANRHFSA-N 1 2 480.362 4.623 50 30 JJEALO C[NH+]1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000019944133 555562227 /nfs/dbraw/zinc/56/22/27/555562227.db2.gz QNXFWKPFTRHWLX-MHZLTWQESA-N 1 2 493.051 4.730 50 30 JJEALO COC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2O)sc2c1CC[N@H+](C)C2 ZINC000019995922 555577000 /nfs/dbraw/zinc/57/70/00/555577000.db2.gz GSZOIYOWDCZRRI-IFRROFPPSA-N 1 2 488.201 4.504 50 30 JJEALO COC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2O)sc2c1CC[N@@H+](C)C2 ZINC000019995922 555577002 /nfs/dbraw/zinc/57/70/02/555577002.db2.gz GSZOIYOWDCZRRI-IFRROFPPSA-N 1 2 488.201 4.504 50 30 JJEALO C=CCOc1ccc(/C=C2/SC(=S)N(C[NH+]3CCN(c4ccccc4C)CC3)C2=O)cc1 ZINC000020057892 555621077 /nfs/dbraw/zinc/62/10/77/555621077.db2.gz IMVBJPNKUOVBHV-HAVVHWLPSA-N 1 2 465.644 4.541 50 30 JJEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020064589 555624739 /nfs/dbraw/zinc/62/47/39/555624739.db2.gz KDLCONYZHWXLJI-XMMPIXPASA-N 1 2 497.035 4.938 50 30 JJEALO C=C(Cl)Cn1c2cc(SC)ccc2cc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1=O ZINC000023361310 556048841 /nfs/dbraw/zinc/04/88/41/556048841.db2.gz DAVHNIAPZWTPIS-UHFFFAOYSA-N 1 2 498.048 4.522 50 30 JJEALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000012999887 556192478 /nfs/dbraw/zinc/19/24/78/556192478.db2.gz MXBVZXRXCFYPEG-AREMUKBSSA-N 1 2 461.949 4.815 50 30 JJEALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000012999887 556192481 /nfs/dbraw/zinc/19/24/81/556192481.db2.gz MXBVZXRXCFYPEG-AREMUKBSSA-N 1 2 461.949 4.815 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1C#N ZINC000013121382 556337179 /nfs/dbraw/zinc/33/71/79/556337179.db2.gz BUGFVJAWXRRUKC-HXUWFJFHSA-N 1 2 477.634 4.583 50 30 JJEALO CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CC[NH+](Cc4cccc(C#N)c4)CC3)nn21 ZINC000064746799 569625861 /nfs/dbraw/zinc/62/58/61/569625861.db2.gz SIBUZNNXXMAOHW-UHFFFAOYSA-N 1 2 471.634 4.862 50 30 JJEALO COc1ccccc1Oc1nc(N2CCCCC2)nc2c1C[N@H+](Cc1cccc(C#N)c1)CC2 ZINC000034755889 569656365 /nfs/dbraw/zinc/65/63/65/569656365.db2.gz KRGZGMJWTMEWKO-UHFFFAOYSA-N 1 2 455.562 4.698 50 30 JJEALO COc1ccccc1Oc1nc(N2CCCCC2)nc2c1C[N@@H+](Cc1cccc(C#N)c1)CC2 ZINC000034755889 569656366 /nfs/dbraw/zinc/65/63/66/569656366.db2.gz KRGZGMJWTMEWKO-UHFFFAOYSA-N 1 2 455.562 4.698 50 30 JJEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000095011317 569721478 /nfs/dbraw/zinc/72/14/78/569721478.db2.gz BEZPAWQORRKRFE-HXUWFJFHSA-N 1 2 456.329 4.859 50 30 JJEALO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000095011317 569721479 /nfs/dbraw/zinc/72/14/79/569721479.db2.gz BEZPAWQORRKRFE-HXUWFJFHSA-N 1 2 456.329 4.859 50 30 JJEALO CCOc1ccc(N2C(=O)C[C@@H](SC(Nc3ccccc3)=[NH+]Cc3ccc(OC)cc3)C2=O)cc1 ZINC000100566341 569764859 /nfs/dbraw/zinc/76/48/59/569764859.db2.gz LCPUWHBQLAFFHS-XMMPIXPASA-N 1 2 489.597 4.937 50 30 JJEALO CCCCCCCn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000101341348 569793479 /nfs/dbraw/zinc/79/34/79/569793479.db2.gz LWGCUHYMQVYEAR-UHFFFAOYSA-N 1 2 487.648 4.607 50 30 JJEALO CC[NH+]=C(Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000103458477 569835113 /nfs/dbraw/zinc/83/51/13/569835113.db2.gz IBHGHKGQHYMBKV-KRWDZBQOSA-N 1 2 452.363 4.664 50 30 JJEALO N#C[C@@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049625224 569849817 /nfs/dbraw/zinc/84/98/17/569849817.db2.gz XXZOOEAHOHAGRX-RFAWQRTRSA-N 1 2 481.600 4.906 50 30 JJEALO Cc1cc(N2CCCC2)ccc1NC(=O)CO[NH+]=C(N)c1ccc(COc2ccccc2F)cc1 ZINC000058441803 195379821 /nfs/dbraw/zinc/37/98/21/195379821.db2.gz BCRBLFCXPWLGGN-UHFFFAOYSA-N 1 2 476.552 4.589 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102368731 130122756 /nfs/dbraw/zinc/12/27/56/130122756.db2.gz NQHDHQZLEKRHPR-AYWGPLOBSA-N 1 2 479.964 4.836 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102368731 130122760 /nfs/dbraw/zinc/12/27/60/130122760.db2.gz NQHDHQZLEKRHPR-AYWGPLOBSA-N 1 2 479.964 4.836 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102717062 130263266 /nfs/dbraw/zinc/26/32/66/130263266.db2.gz WMWPJYVMYQVRNI-AYWGPLOBSA-N 1 2 479.964 4.836 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102717062 130263269 /nfs/dbraw/zinc/26/32/69/130263269.db2.gz WMWPJYVMYQVRNI-AYWGPLOBSA-N 1 2 479.964 4.836 50 30 JJEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009461122 519041383 /nfs/dbraw/zinc/04/13/83/519041383.db2.gz DBVRHNVOAAXURH-HSZRJFAPSA-N 1 2 477.948 4.770 50 30 JJEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009461122 519041387 /nfs/dbraw/zinc/04/13/87/519041387.db2.gz DBVRHNVOAAXURH-HSZRJFAPSA-N 1 2 477.948 4.770 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009271574 520329557 /nfs/dbraw/zinc/32/95/57/520329557.db2.gz UAQVEAZHWFVFBM-VWLOTQADSA-N 1 2 489.572 4.739 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009271574 520329563 /nfs/dbraw/zinc/32/95/63/520329563.db2.gz UAQVEAZHWFVFBM-VWLOTQADSA-N 1 2 489.572 4.739 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000022275861 520329644 /nfs/dbraw/zinc/32/96/44/520329644.db2.gz OOZBDJCGIDFYGF-JOCHJYFZSA-N 1 2 456.970 4.577 50 30 JJEALO CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)c1 ZINC000016733379 520898341 /nfs/dbraw/zinc/89/83/41/520898341.db2.gz MUVGFNFBZLNDDG-JOCHJYFZSA-N 1 2 465.575 4.792 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006015175 523554598 /nfs/dbraw/zinc/55/45/98/523554598.db2.gz AMDXDQBDSHCQKE-XMMPIXPASA-N 1 2 459.546 4.684 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006015175 523554607 /nfs/dbraw/zinc/55/46/07/523554607.db2.gz AMDXDQBDSHCQKE-XMMPIXPASA-N 1 2 459.546 4.684 50 30 JJEALO C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000020647987 524092843 /nfs/dbraw/zinc/09/28/43/524092843.db2.gz NFHBZUFCQQQRSL-DGKJUAPTSA-N 1 2 486.362 4.869 50 30 JJEALO C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000020647987 524092849 /nfs/dbraw/zinc/09/28/49/524092849.db2.gz NFHBZUFCQQQRSL-DGKJUAPTSA-N 1 2 486.362 4.869 50 30 JJEALO COc1ccccc1NC(=NC(=O)c1ccc(C)cc1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000015729077 524531678 /nfs/dbraw/zinc/53/16/78/524531678.db2.gz CNADMEZOQWJEMH-UHFFFAOYSA-N 1 2 460.553 4.569 50 30 JJEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009358136 524978021 /nfs/dbraw/zinc/97/80/21/524978021.db2.gz SFWGUKDYFLPPPV-QMHKHESXSA-N 1 2 477.948 4.529 50 30 JJEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009358136 524978030 /nfs/dbraw/zinc/97/80/30/524978030.db2.gz SFWGUKDYFLPPPV-QMHKHESXSA-N 1 2 477.948 4.529 50 30 JJEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1/C=C/c1ccccc1)c1ccc(Br)cc1 ZINC000002481011 554226160 /nfs/dbraw/zinc/22/61/60/554226160.db2.gz JSXYQSCNJRKWTC-SQEWALACSA-N 1 2 492.373 4.655 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(OC)c2)cc1Cl ZINC000008836748 554737069 /nfs/dbraw/zinc/73/70/69/554737069.db2.gz QPPAUYGYQYIUFY-HSZRJFAPSA-N 1 2 495.963 4.612 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(OC)c2)cc1Cl ZINC000008836748 554737070 /nfs/dbraw/zinc/73/70/70/554737070.db2.gz QPPAUYGYQYIUFY-HSZRJFAPSA-N 1 2 495.963 4.612 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008837660 554738845 /nfs/dbraw/zinc/73/88/45/554738845.db2.gz LLCYUPVIZVOLSX-QFIPXVFZSA-N 1 2 465.937 4.604 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008837660 554738846 /nfs/dbraw/zinc/73/88/46/554738846.db2.gz LLCYUPVIZVOLSX-QFIPXVFZSA-N 1 2 465.937 4.604 50 30 JJEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008859762 554756325 /nfs/dbraw/zinc/75/63/25/554756325.db2.gz IHJVSCYQSJRIOF-RUZDIDTESA-N 1 2 487.556 4.515 50 30 JJEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008859762 554756327 /nfs/dbraw/zinc/75/63/27/554756327.db2.gz IHJVSCYQSJRIOF-RUZDIDTESA-N 1 2 487.556 4.515 50 30 JJEALO COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009465271 555239029 /nfs/dbraw/zinc/23/90/29/555239029.db2.gz QXQAXDDGSYMGFX-MOPGFXCFSA-N 1 2 490.633 4.814 50 30 JJEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](C)Cc2ccc(Br)s2)c1C#N ZINC000009503120 555287949 /nfs/dbraw/zinc/28/79/49/555287949.db2.gz UPUMJDUOKUJEEK-UHFFFAOYSA-N 1 2 461.385 4.512 50 30 JJEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](C)Cc2ccc(Br)s2)c1C#N ZINC000009503120 555287950 /nfs/dbraw/zinc/28/79/50/555287950.db2.gz UPUMJDUOKUJEEK-UHFFFAOYSA-N 1 2 461.385 4.512 50 30 JJEALO C[NH+]1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)cc2)CC1 ZINC000019944136 555562352 /nfs/dbraw/zinc/56/23/52/555562352.db2.gz QNXFWKPFTRHWLX-HHHXNRCGSA-N 1 2 493.051 4.730 50 30 JJEALO N#Cc1cccc(NC(=O)Cn2c(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c3c2=O)c1 ZINC000010028404 555600145 /nfs/dbraw/zinc/60/01/45/555600145.db2.gz KIGUQEOXKAJFRQ-UHFFFAOYSA-N 1 2 489.626 4.683 50 30 JJEALO C=CCOc1ccc(C[N@H+](C)Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1 ZINC000023243363 556033707 /nfs/dbraw/zinc/03/37/07/556033707.db2.gz HFVDFCZWOMYECK-UHFFFAOYSA-N 1 2 493.199 4.645 50 30 JJEALO C=CCOc1ccc(C[N@@H+](C)Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1 ZINC000023243363 556033709 /nfs/dbraw/zinc/03/37/09/556033709.db2.gz HFVDFCZWOMYECK-UHFFFAOYSA-N 1 2 493.199 4.645 50 30 JJEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023434168 556057398 /nfs/dbraw/zinc/05/73/98/556057398.db2.gz UMKDTRZHGYPAMB-HHHXNRCGSA-N 1 2 491.538 4.561 50 30 JJEALO Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CC[NH+](Cc5ccc(C#N)cc5)CC4)cc3)o2)cc1 ZINC000023982390 556110031 /nfs/dbraw/zinc/11/00/31/556110031.db2.gz XVMICSWFTUXSQW-UHFFFAOYSA-N 1 2 463.541 4.542 50 30 JJEALO N#CCn1c(C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O ZINC000023982569 556110085 /nfs/dbraw/zinc/11/00/85/556110085.db2.gz QCXNSCKTMLYPPR-IBGZPJMESA-N 1 2 476.627 4.891 50 30 JJEALO N#CCn1c(C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O ZINC000023982569 556110087 /nfs/dbraw/zinc/11/00/87/556110087.db2.gz QCXNSCKTMLYPPR-IBGZPJMESA-N 1 2 476.627 4.891 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024334118 556129710 /nfs/dbraw/zinc/12/97/10/556129710.db2.gz HGVJRBWHIHRALK-SANMLTNESA-N 1 2 491.632 4.546 50 30 JJEALO O=C([O-])c1cccc(NC(=[NH+]C[C@H]2CCCO2)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000064650316 569623726 /nfs/dbraw/zinc/62/37/26/569623726.db2.gz REOYJAZOWGZUCS-HHHXNRCGSA-N 1 2 498.627 4.548 50 30 JJEALO COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000095528656 569725324 /nfs/dbraw/zinc/72/53/24/569725324.db2.gz KOWQGHSYHCXWNJ-XMMPIXPASA-N 1 2 489.597 4.589 50 30 JJEALO COc1ccccc1N1C(=O)C[C@H](SC(Nc2ccccc2)=[NH+]CCc2ccccc2)C1=O ZINC000095528651 569725372 /nfs/dbraw/zinc/72/53/72/569725372.db2.gz OFTDYPONDBLSCR-QHCPKHFHSA-N 1 2 459.571 4.580 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000096101531 569732689 /nfs/dbraw/zinc/73/26/89/569732689.db2.gz RDNMXZHJEAAJIL-DEOSSOPVSA-N 1 2 473.573 4.858 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000096101531 569732690 /nfs/dbraw/zinc/73/26/90/569732690.db2.gz RDNMXZHJEAAJIL-DEOSSOPVSA-N 1 2 473.573 4.858 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2OC)cc1Cl ZINC000096101641 569732725 /nfs/dbraw/zinc/73/27/25/569732725.db2.gz TUKUFCPBAVXAMR-HSZRJFAPSA-N 1 2 495.963 4.612 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1Cl ZINC000096101690 569732769 /nfs/dbraw/zinc/73/27/69/569732769.db2.gz KVMCYYGCPFWBLI-JOCHJYFZSA-N 1 2 465.937 4.604 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1Cl ZINC000096101690 569732770 /nfs/dbraw/zinc/73/27/70/569732770.db2.gz KVMCYYGCPFWBLI-JOCHJYFZSA-N 1 2 465.937 4.604 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952424 569747393 /nfs/dbraw/zinc/74/73/93/569747393.db2.gz KNECMBHCBUFVCC-XMMPIXPASA-N 1 2 459.546 4.649 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952424 569747395 /nfs/dbraw/zinc/74/73/95/569747395.db2.gz KNECMBHCBUFVCC-XMMPIXPASA-N 1 2 459.546 4.649 50 30 JJEALO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N(CC)CC)Cc1ccccc1F ZINC000036313056 569760684 /nfs/dbraw/zinc/76/06/84/569760684.db2.gz VKZGPHSKTFCOCC-QHCPKHFHSA-N 1 2 467.585 4.893 50 30 JJEALO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N(CC)CC)Cc1ccccc1F ZINC000036313056 569760686 /nfs/dbraw/zinc/76/06/86/569760686.db2.gz VKZGPHSKTFCOCC-QHCPKHFHSA-N 1 2 467.585 4.893 50 30 JJEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313353 569791960 /nfs/dbraw/zinc/79/19/60/569791960.db2.gz NZWYCLBDCLDEHQ-AYWGPLOBSA-N 1 2 477.948 4.613 50 30 JJEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313353 569791961 /nfs/dbraw/zinc/79/19/61/569791961.db2.gz NZWYCLBDCLDEHQ-AYWGPLOBSA-N 1 2 477.948 4.613 50 30 JJEALO CC[C@@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049625222 569849757 /nfs/dbraw/zinc/84/97/57/569849757.db2.gz FWWGAEHCRFPKBR-DOZDWOLESA-N 1 2 469.589 4.619 50 30 JJEALO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000230111569 570045041 /nfs/dbraw/zinc/04/50/41/570045041.db2.gz CXZBPNSGWJQAAN-BKMJKUGQSA-N 1 2 494.657 4.984 50 30 JJEALO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000230111569 570045042 /nfs/dbraw/zinc/04/50/42/570045042.db2.gz CXZBPNSGWJQAAN-BKMJKUGQSA-N 1 2 494.657 4.984 50 30 JJEALO COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009781541 194960309 /nfs/dbraw/zinc/96/03/09/194960309.db2.gz ASNMKLCCTRSUQT-RBUKOAKNSA-N 1 2 490.633 4.814 50 30 JJEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)cc1 ZINC000012645322 195073939 /nfs/dbraw/zinc/07/39/39/195073939.db2.gz UDCGRBKWGLEJDQ-JOCHJYFZSA-N 1 2 478.618 4.656 50 30 JJEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)cc1 ZINC000012645322 195073942 /nfs/dbraw/zinc/07/39/42/195073942.db2.gz UDCGRBKWGLEJDQ-JOCHJYFZSA-N 1 2 478.618 4.656 50 30 JJEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374175 130124069 /nfs/dbraw/zinc/12/40/69/130124069.db2.gz GHSZROCWFZODJL-ZHHPLPSFSA-N 1 2 479.964 4.836 50 30 JJEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374175 130124073 /nfs/dbraw/zinc/12/40/73/130124073.db2.gz GHSZROCWFZODJL-ZHHPLPSFSA-N 1 2 479.964 4.836 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102516861 130170025 /nfs/dbraw/zinc/17/00/25/130170025.db2.gz KTOQKVFXMNJCGO-AYWGPLOBSA-N 1 2 479.964 4.837 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102516861 130170028 /nfs/dbraw/zinc/17/00/28/130170028.db2.gz KTOQKVFXMNJCGO-AYWGPLOBSA-N 1 2 479.964 4.837 50 30 JJEALO C=CCOc1ccc(/C=C2\SC(=S)N(C[NH+]3CCN(c4ccccc4C)CC3)C2=O)cc1 ZINC000022228552 519017248 /nfs/dbraw/zinc/01/72/48/519017248.db2.gz IMVBJPNKUOVBHV-QJOMJCCJSA-N 1 2 465.644 4.541 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009270786 519840085 /nfs/dbraw/zinc/84/00/85/519840085.db2.gz XKTGRSWUFXAVNW-CZNAVJSXSA-N 1 2 488.584 4.700 50 30 JJEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009123441 520467435 /nfs/dbraw/zinc/46/74/35/520467435.db2.gz PUEUOGSFYXPSBJ-RUZDIDTESA-N 1 2 489.572 4.739 50 30 JJEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009123441 520467444 /nfs/dbraw/zinc/46/74/44/520467444.db2.gz PUEUOGSFYXPSBJ-RUZDIDTESA-N 1 2 489.572 4.739 50 30 JJEALO CCOc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)c1O ZINC000004150745 520787344 /nfs/dbraw/zinc/78/73/44/520787344.db2.gz FBQNWNUOYQPZJM-LGJNPRDNSA-N 1 2 462.531 4.941 50 30 JJEALO CCOc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)c1O ZINC000004150745 520787352 /nfs/dbraw/zinc/78/73/52/520787352.db2.gz FBQNWNUOYQPZJM-LGJNPRDNSA-N 1 2 462.531 4.941 50 30 JJEALO CCOc1ccc(NC(=NC(=O)c2ccc(OC)cc2)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000015729108 521032005 /nfs/dbraw/zinc/03/20/05/521032005.db2.gz AIOPMXULZXBNIX-UHFFFAOYSA-N 1 2 490.579 4.659 50 30 JJEALO COc1ccc(/C(C)=N/OC(=O)c2sc3ccccc3c2Cl)cc1C[NH+]1CCOCC1 ZINC000019834550 523363556 /nfs/dbraw/zinc/36/35/56/523363556.db2.gz ZNMSXNPXZZDHRU-MFKUBSTISA-N 1 2 458.967 4.977 50 30 JJEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C2=O)c(OC)c1OC ZINC000020610596 523422894 /nfs/dbraw/zinc/42/28/94/523422894.db2.gz KBGZCJVGRLCYBF-UCQKPKSFSA-N 1 2 461.514 4.666 50 30 biogenic JJEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C2=O)c(OC)c1OC ZINC000020610596 523422905 /nfs/dbraw/zinc/42/29/05/523422905.db2.gz KBGZCJVGRLCYBF-UCQKPKSFSA-N 1 2 461.514 4.666 50 30 biogenic JJEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000009814604 525686245 /nfs/dbraw/zinc/68/62/45/525686245.db2.gz RXKYMHOXKRCIML-QHCPKHFHSA-N 1 2 474.561 4.555 50 30 JJEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000009814604 525686251 /nfs/dbraw/zinc/68/62/51/525686251.db2.gz RXKYMHOXKRCIML-QHCPKHFHSA-N 1 2 474.561 4.555 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102483303 535283804 /nfs/dbraw/zinc/28/38/04/535283804.db2.gz NFCPZANCSWHEHJ-AYWGPLOBSA-N 1 2 479.964 4.837 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102483303 535283807 /nfs/dbraw/zinc/28/38/07/535283807.db2.gz NFCPZANCSWHEHJ-AYWGPLOBSA-N 1 2 479.964 4.837 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102770895 535373796 /nfs/dbraw/zinc/37/37/96/535373796.db2.gz ZECLMPHUAZQMKE-HUPAGYGUSA-N 1 2 485.584 4.842 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102770895 535373798 /nfs/dbraw/zinc/37/37/98/535373798.db2.gz ZECLMPHUAZQMKE-HUPAGYGUSA-N 1 2 485.584 4.842 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000096297854 535697005 /nfs/dbraw/zinc/69/70/05/535697005.db2.gz GYNLUUDLSRCBCH-OAQYLSRUSA-N 1 2 469.925 4.505 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102506151 536566303 /nfs/dbraw/zinc/56/63/03/536566303.db2.gz UEKHLSYICLUMBV-MRJHHRETSA-N 1 2 486.355 4.711 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102506151 536566312 /nfs/dbraw/zinc/56/63/12/536566312.db2.gz UEKHLSYICLUMBV-MRJHHRETSA-N 1 2 486.355 4.711 50 30 JJEALO COc1cc(OC)c(/N=C2/c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1Cl ZINC000001092806 553906283 /nfs/dbraw/zinc/90/62/83/553906283.db2.gz KLPHRLBARPVODI-FVDSYPCUSA-N 1 2 461.949 4.840 50 30 biogenic,in-vitro JJEALO COc1cc(OC)c(/N=C2/c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1Cl ZINC000001092806 553906284 /nfs/dbraw/zinc/90/62/84/553906284.db2.gz KLPHRLBARPVODI-FVDSYPCUSA-N 1 2 461.949 4.840 50 30 biogenic,in-vitro JJEALO CCc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001108354 553908752 /nfs/dbraw/zinc/90/87/52/553908752.db2.gz RPDUHHKYEGGYGE-XMMPIXPASA-N 1 2 455.514 4.860 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000001154305 553918008 /nfs/dbraw/zinc/91/80/08/553918008.db2.gz PUDIBMMZZOGPAA-HSZRJFAPSA-N 1 2 479.964 4.992 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000001154305 553918009 /nfs/dbraw/zinc/91/80/09/553918009.db2.gz PUDIBMMZZOGPAA-HSZRJFAPSA-N 1 2 479.964 4.992 50 30 JJEALO CCOC(=O)c1c(/N=C/c2cc(Br)cc(OCC)c2O)sc2c1CC[N@H+](C)C2 ZINC000002258609 554120436 /nfs/dbraw/zinc/12/04/36/554120436.db2.gz DHDFFCLGTKLEQN-LSHDLFTRSA-N 1 2 467.385 4.530 50 30 JJEALO CCOC(=O)c1c(/N=C/c2cc(Br)cc(OCC)c2O)sc2c1CC[N@@H+](C)C2 ZINC000002258609 554120437 /nfs/dbraw/zinc/12/04/37/554120437.db2.gz DHDFFCLGTKLEQN-LSHDLFTRSA-N 1 2 467.385 4.530 50 30 JJEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1/C=C/c1ccccc1)c1ccc(Br)cc1 ZINC000002481031 554226142 /nfs/dbraw/zinc/22/61/42/554226142.db2.gz JSXYQSCNJRKWTC-JYNAJPCDSA-N 1 2 492.373 4.655 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000008827361 554717327 /nfs/dbraw/zinc/71/73/27/554717327.db2.gz NHSGQEZPGRNISL-HSZRJFAPSA-N 1 2 479.964 4.912 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000008827361 554717330 /nfs/dbraw/zinc/71/73/30/554717330.db2.gz NHSGQEZPGRNISL-HSZRJFAPSA-N 1 2 479.964 4.912 50 30 JJEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008996481 554857159 /nfs/dbraw/zinc/85/71/59/554857159.db2.gz JEJJUBOYYSCMKT-OAQYLSRUSA-N 1 2 480.362 4.623 50 30 JJEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008996481 554857163 /nfs/dbraw/zinc/85/71/63/554857163.db2.gz JEJJUBOYYSCMKT-OAQYLSRUSA-N 1 2 480.362 4.623 50 30 JJEALO Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008996482 554857406 /nfs/dbraw/zinc/85/74/06/554857406.db2.gz JEJJUBOYYSCMKT-NRFANRHFSA-N 1 2 480.362 4.623 50 30 JJEALO Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008996482 554857407 /nfs/dbraw/zinc/85/74/07/554857407.db2.gz JEJJUBOYYSCMKT-NRFANRHFSA-N 1 2 480.362 4.623 50 30 JJEALO COc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009465273 555239022 /nfs/dbraw/zinc/23/90/22/555239022.db2.gz QXQAXDDGSYMGFX-RBUKOAKNSA-N 1 2 490.633 4.814 50 30 JJEALO CC1(C)CCC[C@](C)(C#CC[N@@H+]2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000019934045 555551236 /nfs/dbraw/zinc/55/12/36/555551236.db2.gz IVXVPTKNSXUVIX-ABYGYWHVSA-N 1 2 456.586 4.623 50 30 JJEALO CC1(C)CCC[C@](C)(C#CC[N@H+]2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000019934045 555551238 /nfs/dbraw/zinc/55/12/38/555551238.db2.gz IVXVPTKNSXUVIX-ABYGYWHVSA-N 1 2 456.586 4.623 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019997284 555577370 /nfs/dbraw/zinc/57/73/70/555577370.db2.gz VQHWIFWNELUCHP-XMMPIXPASA-N 1 2 483.008 4.764 50 30 JJEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020171194 555680788 /nfs/dbraw/zinc/68/07/88/555680788.db2.gz WOIVQWXBACNVFR-UDKPXMKSSA-N 1 2 488.628 4.684 50 30 JJEALO N#CC(C(=O)CN1CC[NH+](Cc2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1 ZINC000022035828 555865202 /nfs/dbraw/zinc/86/52/02/555865202.db2.gz CHYPAKRYZAXBFR-NRFANRHFSA-N 1 2 495.446 4.567 50 30 JJEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000022655651 555941107 /nfs/dbraw/zinc/94/11/07/555941107.db2.gz CFLCEGRJDJMUIV-MHZLTWQESA-N 1 2 461.606 4.549 50 30 JJEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023431218 556055912 /nfs/dbraw/zinc/05/59/12/556055912.db2.gz JNTIWVPOPWTFBZ-HHHXNRCGSA-N 1 2 490.003 4.936 50 30 JJEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000008695053 569593430 /nfs/dbraw/zinc/59/34/30/569593430.db2.gz AMTXBOGXRHSCFJ-QFIPXVFZSA-N 1 2 489.399 4.602 50 30 JJEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008695050 569593500 /nfs/dbraw/zinc/59/35/00/569593500.db2.gz LJNVEMBCMNTBDO-RUZDIDTESA-N 1 2 476.617 4.593 50 30 JJEALO C[NH+]1CCN(C(=O)CSc2nc(-c3ccccc3Cl)cc(-c3ccccc3)c2C#N)CC1 ZINC000034138506 569639589 /nfs/dbraw/zinc/63/95/89/569639589.db2.gz QIBRBFXQBQSNIE-UHFFFAOYSA-N 1 2 463.006 4.807 50 30 JJEALO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316447 569762974 /nfs/dbraw/zinc/76/29/74/569762974.db2.gz PXTMMJFCURSIJX-XMMPIXPASA-N 1 2 485.584 4.833 50 30 JJEALO C#CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316447 569762975 /nfs/dbraw/zinc/76/29/75/569762975.db2.gz PXTMMJFCURSIJX-XMMPIXPASA-N 1 2 485.584 4.833 50 30 JJEALO Cc1c(=O)c2cccc(-c3nc(C#N)c(NCCCn4cc[nH+]c4)o3)c2oc1-c1ccccc1 ZINC000036358040 569772138 /nfs/dbraw/zinc/77/21/38/569772138.db2.gz ZHFVGWMHSRRBQR-UHFFFAOYSA-N 1 2 451.486 4.994 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)cc1Cl ZINC000102929813 569827809 /nfs/dbraw/zinc/82/78/09/569827809.db2.gz DMMQPWPEHTZURQ-MOBKVPTQSA-N 1 2 483.927 4.586 50 30 JJEALO CC[NH+]=C(Nc1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000103458495 569835130 /nfs/dbraw/zinc/83/51/30/569835130.db2.gz SMBRVSNUXPLGQK-INIZCTEOSA-N 1 2 466.788 4.765 50 30 JJEALO N#C[C@@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049672416 569849920 /nfs/dbraw/zinc/84/99/20/569849920.db2.gz KZKNAHFUQUKMNA-KVACCUTFSA-N 1 2 489.579 4.773 50 30 JJEALO COc1ccccc1C[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)Cc1cccs1 ZINC000012679592 195083575 /nfs/dbraw/zinc/08/35/75/195083575.db2.gz WYYTWEBLJIZSSE-JOCHJYFZSA-N 1 2 492.645 4.867 50 30 JJEALO COc1ccccc1C[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)Cc1cccs1 ZINC000012679592 195083576 /nfs/dbraw/zinc/08/35/76/195083576.db2.gz WYYTWEBLJIZSSE-JOCHJYFZSA-N 1 2 492.645 4.867 50 30 JJEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096295621 130051182 /nfs/dbraw/zinc/05/11/82/130051182.db2.gz TUNJOQOCAIIDGQ-QHCPKHFHSA-N 1 2 477.948 4.770 50 30 JJEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096295621 130051185 /nfs/dbraw/zinc/05/11/85/130051185.db2.gz TUNJOQOCAIIDGQ-QHCPKHFHSA-N 1 2 477.948 4.770 50 30 JJEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccco2)cc1 ZINC000102494522 130149171 /nfs/dbraw/zinc/14/91/71/130149171.db2.gz JWXPCOHLRUPHGO-CJJGVWJISA-N 1 2 497.551 4.876 50 30 JJEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102525825 130178307 /nfs/dbraw/zinc/17/83/07/130178307.db2.gz MEMNWOWTJRCJCZ-AYWGPLOBSA-N 1 2 479.964 4.837 50 30 JJEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102525825 130178310 /nfs/dbraw/zinc/17/83/10/130178310.db2.gz MEMNWOWTJRCJCZ-AYWGPLOBSA-N 1 2 479.964 4.837 50 30 JJEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccccc1 ZINC000102879398 130354109 /nfs/dbraw/zinc/35/41/09/130354109.db2.gz VVFDOALTMWBSSA-NPJIAGGLSA-N 1 2 464.606 4.793 50 30 JJEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1 ZINC000102879399 130354170 /nfs/dbraw/zinc/35/41/70/130354170.db2.gz VVFDOALTMWBSSA-IUKMQXEJSA-N 1 2 464.606 4.793 50 30 JJEALO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000036309451 518712652 /nfs/dbraw/zinc/71/26/52/518712652.db2.gz CXZBPNSGWJQAAN-ATIYNZHBSA-N 1 2 494.657 4.984 50 30 JJEALO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000036309451 518712656 /nfs/dbraw/zinc/71/26/56/518712656.db2.gz CXZBPNSGWJQAAN-ATIYNZHBSA-N 1 2 494.657 4.984 50 30 JJEALO C=CCOc1ccc(/C=C2\SC(=S)N(C[NH+]3CCN(c4cccc(C)c4)CC3)C2=O)cc1 ZINC000015799489 519016169 /nfs/dbraw/zinc/01/61/69/519016169.db2.gz HKJVCFFAAQYKLG-QJOMJCCJSA-N 1 2 465.644 4.541 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009076252 519839542 /nfs/dbraw/zinc/83/95/42/519839542.db2.gz RKSUALAWWBZFRC-WKMZLRSWSA-N 1 2 474.601 4.510 50 30 JJEALO CCCOc1ccc(N2C(=O)C[C@H](SC(=N)N[NH+]=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000016675866 520386873 /nfs/dbraw/zinc/38/68/73/520386873.db2.gz GFZATAMMPFFEPW-IXOSUONRSA-N 1 2 493.633 4.520 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1Cl ZINC000009308860 520876773 /nfs/dbraw/zinc/87/67/73/520876773.db2.gz QAQHDSSPSVAEMP-HSZRJFAPSA-N 1 2 495.963 4.612 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1Cl ZINC000009308860 520876784 /nfs/dbraw/zinc/87/67/84/520876784.db2.gz QAQHDSSPSVAEMP-HSZRJFAPSA-N 1 2 495.963 4.612 50 30 JJEALO CCOc1ccc(N2C(=O)C[C@H](SC(Nc3ccccc3)=[NH+]Cc3ccc(OC)cc3)C2=O)cc1 ZINC000016677555 521036223 /nfs/dbraw/zinc/03/62/23/521036223.db2.gz LCPUWHBQLAFFHS-DEOSSOPVSA-N 1 2 489.597 4.937 50 30 JJEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c(OC)c1OC ZINC000020610679 523421279 /nfs/dbraw/zinc/42/12/79/523421279.db2.gz VPQPGJTXWKINJI-ZOJNTWNKSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c(OC)c1OC ZINC000020610679 523421285 /nfs/dbraw/zinc/42/12/85/523421285.db2.gz VPQPGJTXWKINJI-ZOJNTWNKSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO CCOC(=O)c1c2c(sc1/N=C/c1cc(Br)cc(Cl)c1O)C[N@@H+](C)CC2 ZINC000002296956 554138142 /nfs/dbraw/zinc/13/81/42/554138142.db2.gz CQAVMRWCNMJYFP-ODCIPOBUSA-N 1 2 457.777 4.785 50 30 JJEALO CCOC(=O)c1c2c(sc1/N=C/c1cc(Br)cc(Cl)c1O)C[N@H+](C)CC2 ZINC000002296956 554138144 /nfs/dbraw/zinc/13/81/44/554138144.db2.gz CQAVMRWCNMJYFP-ODCIPOBUSA-N 1 2 457.777 4.785 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008837659 554738865 /nfs/dbraw/zinc/73/88/65/554738865.db2.gz LLCYUPVIZVOLSX-JOCHJYFZSA-N 1 2 465.937 4.604 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008837659 554738867 /nfs/dbraw/zinc/73/88/67/554738867.db2.gz LLCYUPVIZVOLSX-JOCHJYFZSA-N 1 2 465.937 4.604 50 30 JJEALO CC(C)Cc1nc(N2CC[NH+](CC(=O)Nc3cccc4ccccc43)CC2)c(C#N)c2c1CCC2 ZINC000009410510 555176970 /nfs/dbraw/zinc/17/69/70/555176970.db2.gz XFCMUFICBXEFGY-UHFFFAOYSA-N 1 2 467.617 4.554 50 30 JJEALO COc1ccc(/C(C)=N/OC(=O)c2c(C)onc2-c2ccccc2Cl)cc1C[NH+]1CCOCC1 ZINC000019834552 555506361 /nfs/dbraw/zinc/50/63/61/555506361.db2.gz RWFOAHFPQQDTQL-JVWAILMASA-N 1 2 483.952 4.725 50 30 JJEALO COc1ccc(CN=Nc2ncnc3scc(-c4ccccc4)c32)cc1C[NH+]1CCOCC1 ZINC000013806492 555623710 /nfs/dbraw/zinc/62/37/10/555623710.db2.gz FQXJWMXTSGBXJD-CCVNUDIWSA-N 1 2 459.575 4.645 50 30 JJEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4ccccc4c1Br)[N@H+](C)CC3)OCO2 ZINC000020112703 555650242 /nfs/dbraw/zinc/65/02/42/555650242.db2.gz ZGWGHDUMKQQNII-IBGZPJMESA-N 1 2 480.358 4.951 50 30 biogenic JJEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4ccccc4c1Br)[N@@H+](C)CC3)OCO2 ZINC000020112703 555650244 /nfs/dbraw/zinc/65/02/44/555650244.db2.gz ZGWGHDUMKQQNII-IBGZPJMESA-N 1 2 480.358 4.951 50 30 biogenic JJEALO Cc1ccc(C[NH+]2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)c(C)c1 ZINC000020130120 555655790 /nfs/dbraw/zinc/65/57/90/555655790.db2.gz DOEKYFOIVSMARJ-FSJBWODESA-N 1 2 481.232 4.686 50 30 JJEALO O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000023846235 556092048 /nfs/dbraw/zinc/09/20/48/556092048.db2.gz IDDUZHIABNWBNU-UHFFFAOYSA-N 1 2 462.566 4.791 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)cc1Cl ZINC000013123416 556339375 /nfs/dbraw/zinc/33/93/75/556339375.db2.gz KXKJTEBPCLARJG-HXUWFJFHSA-N 1 2 471.966 4.665 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)cc1Cl ZINC000013123417 556339821 /nfs/dbraw/zinc/33/98/21/556339821.db2.gz KXKJTEBPCLARJG-FQEVSTJZSA-N 1 2 471.966 4.665 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)cc1Cl ZINC000086053420 569717061 /nfs/dbraw/zinc/71/70/61/569717061.db2.gz FWTZHNAIJNYROD-JOCHJYFZSA-N 1 2 483.927 4.743 50 30 JJEALO CC[NH+]=C(Nc1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000096544395 569740814 /nfs/dbraw/zinc/74/08/14/569740814.db2.gz LINGMGDNEVBCMY-SFHVURJKSA-N 1 2 476.396 4.510 50 30 JJEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101293949 569789850 /nfs/dbraw/zinc/78/98/50/569789850.db2.gz KVHUSIKXDNNIMX-ZHHPLPSFSA-N 1 2 477.948 4.613 50 30 JJEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101293949 569789851 /nfs/dbraw/zinc/78/98/51/569789851.db2.gz KVHUSIKXDNNIMX-ZHHPLPSFSA-N 1 2 477.948 4.613 50 30 JJEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313351 569792062 /nfs/dbraw/zinc/79/20/62/569792062.db2.gz NZWYCLBDCLDEHQ-ZHHPLPSFSA-N 1 2 477.948 4.613 50 30 JJEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313351 569792063 /nfs/dbraw/zinc/79/20/63/569792063.db2.gz NZWYCLBDCLDEHQ-ZHHPLPSFSA-N 1 2 477.948 4.613 50 30 JJEALO CC[C@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049625221 569849815 /nfs/dbraw/zinc/84/98/15/569849815.db2.gz FWWGAEHCRFPKBR-NLRNRLRDSA-N 1 2 469.589 4.619 50 30 JJEALO N#Cc1ccccc1NC(=O)Cn1c(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c2c1=O ZINC000012795181 195135348 /nfs/dbraw/zinc/13/53/48/195135348.db2.gz DVEIYTJATOSGHU-UHFFFAOYSA-N 1 2 489.626 4.683 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102770892 130295392 /nfs/dbraw/zinc/29/53/92/130295392.db2.gz ZECLMPHUAZQMKE-KXCNXCNDSA-N 1 2 485.584 4.842 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102770892 130295394 /nfs/dbraw/zinc/29/53/94/130295394.db2.gz ZECLMPHUAZQMKE-KXCNXCNDSA-N 1 2 485.584 4.842 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009461404 520876644 /nfs/dbraw/zinc/87/66/44/520876644.db2.gz ORLIFJPMFCQLGS-VWLOTQADSA-N 1 2 489.572 4.738 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009461404 520876649 /nfs/dbraw/zinc/87/66/49/520876649.db2.gz ORLIFJPMFCQLGS-VWLOTQADSA-N 1 2 489.572 4.738 50 30 JJEALO CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)c1 ZINC000016733382 520899113 /nfs/dbraw/zinc/89/91/13/520899113.db2.gz MUVGFNFBZLNDDG-QFIPXVFZSA-N 1 2 465.575 4.792 50 30 JJEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C2=O)cc(OC)c1OC ZINC000020611193 521965799 /nfs/dbraw/zinc/96/57/99/521965799.db2.gz ZELUUNGVTCNOHQ-UUYOSTAYSA-N 1 2 461.514 4.666 50 30 biogenic JJEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C2=O)cc(OC)c1OC ZINC000020611193 521965809 /nfs/dbraw/zinc/96/58/09/521965809.db2.gz ZELUUNGVTCNOHQ-UUYOSTAYSA-N 1 2 461.514 4.666 50 30 biogenic JJEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)c(OC)c1OC ZINC000020610681 523422284 /nfs/dbraw/zinc/42/22/84/523422284.db2.gz VPQPGJTXWKINJI-NNMJQWOPSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO COc1ccc(C[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000016677567 524017343 /nfs/dbraw/zinc/01/73/43/524017343.db2.gz MHVKDGXLRSNZBO-HSZRJFAPSA-N 1 2 475.570 4.546 50 30 JJEALO COc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(F)cc3)=[NH+]Cc3ccccc3)C2=O)cc1 ZINC000022109170 524392585 /nfs/dbraw/zinc/39/25/85/524392585.db2.gz RMRWUTSHZCZXJD-JOCHJYFZSA-N 1 2 463.534 4.677 50 30 JJEALO Cc1cc(I)ccc1/N=C1/c2ccccc2N(C[NH+]2CCC(C)CC2)C1=O ZINC000016282089 525010696 /nfs/dbraw/zinc/01/06/96/525010696.db2.gz ZLERMGMZFYBSJT-FLFQWRMESA-N 1 2 473.358 4.756 50 30 JJEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009334369 526021865 /nfs/dbraw/zinc/02/18/65/526021865.db2.gz XLIOXPMYCUQZIJ-DEOSSOPVSA-N 1 2 459.546 4.647 50 30 JJEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009334369 526021873 /nfs/dbraw/zinc/02/18/73/526021873.db2.gz XLIOXPMYCUQZIJ-DEOSSOPVSA-N 1 2 459.546 4.647 50 30 JJEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000022146268 527671653 /nfs/dbraw/zinc/67/16/53/527671653.db2.gz UMUONTQRWXLSJM-HXUWFJFHSA-N 1 2 456.329 4.859 50 30 JJEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000022146274 527672366 /nfs/dbraw/zinc/67/23/66/527672366.db2.gz UMUONTQRWXLSJM-FQEVSTJZSA-N 1 2 456.329 4.859 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000102876621 536565746 /nfs/dbraw/zinc/56/57/46/536565746.db2.gz MGCUSUMIJQEGFP-JBCNATCCSA-N 1 2 486.355 4.711 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000102876621 536565749 /nfs/dbraw/zinc/56/57/49/536565749.db2.gz MGCUSUMIJQEGFP-JBCNATCCSA-N 1 2 486.355 4.711 50 30 JJEALO Oc1c(Br)cc(Br)cc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000002321627 554147554 /nfs/dbraw/zinc/14/75/54/554147554.db2.gz GELYPTKPTZJGSX-SSDVNMTOSA-N 1 2 487.623 4.722 50 30 JJEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008744033 554646833 /nfs/dbraw/zinc/64/68/33/554646833.db2.gz SFMOBJGIWNYDQR-DEOSSOPVSA-N 1 2 459.546 4.647 50 30 JJEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008744033 554646837 /nfs/dbraw/zinc/64/68/37/554646837.db2.gz SFMOBJGIWNYDQR-DEOSSOPVSA-N 1 2 459.546 4.647 50 30 JJEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000008860856 554757219 /nfs/dbraw/zinc/75/72/19/554757219.db2.gz RVWGFQFWSFVOOB-JOCHJYFZSA-N 1 2 476.602 4.633 50 30 JJEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000008860856 554757222 /nfs/dbraw/zinc/75/72/22/554757222.db2.gz RVWGFQFWSFVOOB-JOCHJYFZSA-N 1 2 476.602 4.633 50 30 JJEALO C=CC[NH+]1CCN(C(=O)c2cc(-c3ccc(OC)cc3)nc3ccc(Br)cc32)CC1 ZINC000013321621 555375639 /nfs/dbraw/zinc/37/56/39/555375639.db2.gz WPYGXWQTXSHZPA-UHFFFAOYSA-N 1 2 466.379 4.617 50 30 JJEALO CCOC(=O)c1c2c(sc1/N=C/c1cc(Cl)cc(Br)c1O)C[N@@H+](C)CC2 ZINC000019949366 555566021 /nfs/dbraw/zinc/56/60/21/555566021.db2.gz WTHHVCPGXSCGFB-ODCIPOBUSA-N 1 2 457.777 4.785 50 30 JJEALO CCOC(=O)c1c2c(sc1/N=C/c1cc(Cl)cc(Br)c1O)C[N@H+](C)CC2 ZINC000019949366 555566024 /nfs/dbraw/zinc/56/60/24/555566024.db2.gz WTHHVCPGXSCGFB-ODCIPOBUSA-N 1 2 457.777 4.785 50 30 JJEALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c(OC)c1 ZINC000014076085 555680220 /nfs/dbraw/zinc/68/02/20/555680220.db2.gz RBLANAABPBURKM-QHCPKHFHSA-N 1 2 450.583 4.885 50 30 JJEALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c(OC)c1 ZINC000014076085 555680222 /nfs/dbraw/zinc/68/02/22/555680222.db2.gz RBLANAABPBURKM-QHCPKHFHSA-N 1 2 450.583 4.885 50 30 JJEALO N#CC(C(=O)CN1CC[NH+](Cc2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1 ZINC000022035825 555865210 /nfs/dbraw/zinc/86/52/10/555865210.db2.gz CHYPAKRYZAXBFR-OAQYLSRUSA-N 1 2 495.446 4.567 50 30 JJEALO C=CCCC(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1 ZINC000022326193 555922173 /nfs/dbraw/zinc/92/21/73/555922173.db2.gz HICMYHPQIKGFRM-UHFFFAOYSA-N 1 2 452.595 4.517 50 30 JJEALO C=CCCC(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1 ZINC000022326193 555922180 /nfs/dbraw/zinc/92/21/80/555922180.db2.gz HICMYHPQIKGFRM-UHFFFAOYSA-N 1 2 452.595 4.517 50 30 JJEALO N#CCCC[NH+]1CCN(C(=O)c2ccc(-c3cc(-c4ccc(N5CCCCC5)cc4)n[nH]3)cc2)CC1 ZINC000023431011 556056044 /nfs/dbraw/zinc/05/60/44/556056044.db2.gz QKPIEPIHEYWXPK-UHFFFAOYSA-N 1 2 482.632 4.796 50 30 JJEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023434309 556057243 /nfs/dbraw/zinc/05/72/43/556057243.db2.gz WBVMLKABFXVCQO-HHHXNRCGSA-N 1 2 491.538 4.561 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024334123 556129628 /nfs/dbraw/zinc/12/96/28/556129628.db2.gz HGVJRBWHIHRALK-AREMUKBSSA-N 1 2 491.632 4.546 50 30 JJEALO C#CC[NH+]1CCN(Cn2nc(CSc3nc4ccccc4s3)n(-c3ccccc3)c2=S)CC1 ZINC000024974250 556166529 /nfs/dbraw/zinc/16/65/29/556166529.db2.gz AEBAQTIVBMCKGX-UHFFFAOYSA-N 1 2 492.699 4.514 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc3ccccc32)cc1 ZINC000026841383 556264159 /nfs/dbraw/zinc/26/41/59/556264159.db2.gz QKZSGUFVVDWWGN-VWLOTQADSA-N 1 2 467.525 4.714 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc3ccccc32)cc1 ZINC000026841383 556264163 /nfs/dbraw/zinc/26/41/63/556264163.db2.gz QKZSGUFVVDWWGN-VWLOTQADSA-N 1 2 467.525 4.714 50 30 JJEALO CC[NH+]=C(Nc1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000017723127 556264606 /nfs/dbraw/zinc/26/46/06/556264606.db2.gz LINGMGDNEVBCMY-GOSISDBHSA-N 1 2 476.396 4.510 50 30 JJEALO CC[NH+]=C(Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000018188093 556300532 /nfs/dbraw/zinc/30/05/32/556300532.db2.gz LONNSEVRUFHRQQ-KRWDZBQOSA-N 1 2 452.363 4.664 50 30 JJEALO C=CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008441292 569590295 /nfs/dbraw/zinc/59/02/95/569590295.db2.gz WXCQHSQQUSQGOP-RUZDIDTESA-N 1 2 483.524 4.863 50 30 JJEALO N#CCn1c(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000057332273 569598884 /nfs/dbraw/zinc/59/88/84/569598884.db2.gz QHVSODAZGFRBCM-NRFANRHFSA-N 1 2 484.581 4.757 50 30 JJEALO N#CCn1c(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000057332273 569598886 /nfs/dbraw/zinc/59/88/86/569598886.db2.gz QHVSODAZGFRBCM-NRFANRHFSA-N 1 2 484.581 4.757 50 30 JJEALO O=C([O-])c1cccc(NC(=[NH+]C[C@@H]2CCCO2)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000064650310 569623706 /nfs/dbraw/zinc/62/37/06/569623706.db2.gz REOYJAZOWGZUCS-MHZLTWQESA-N 1 2 498.627 4.548 50 30 JJEALO C=CCNC(=O)N(Cc1nn(-c2ccccc2OC)c2c1C[N@@H+](Cc1ccccc1F)CC2)C(C)C ZINC000034768918 569658944 /nfs/dbraw/zinc/65/89/44/569658944.db2.gz YOSPDINLZPRKCM-UHFFFAOYSA-N 1 2 491.611 4.684 50 30 JJEALO C=CCNC(=O)N(Cc1nn(-c2ccccc2OC)c2c1C[N@H+](Cc1ccccc1F)CC2)C(C)C ZINC000034768918 569658945 /nfs/dbraw/zinc/65/89/45/569658945.db2.gz YOSPDINLZPRKCM-UHFFFAOYSA-N 1 2 491.611 4.684 50 30 JJEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000085945448 569716698 /nfs/dbraw/zinc/71/66/98/569716698.db2.gz FGDLCJMMXHJNTG-XMMPIXPASA-N 1 2 459.546 4.684 50 30 JJEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000085945448 569716699 /nfs/dbraw/zinc/71/66/99/569716699.db2.gz FGDLCJMMXHJNTG-XMMPIXPASA-N 1 2 459.546 4.684 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095346149 569722489 /nfs/dbraw/zinc/72/24/89/569722489.db2.gz PITMAVAPCBOBPD-SIBVEZHUSA-N 1 2 485.584 4.999 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095346149 569722490 /nfs/dbraw/zinc/72/24/90/569722490.db2.gz PITMAVAPCBOBPD-SIBVEZHUSA-N 1 2 485.584 4.999 50 30 JJEALO COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000095528642 569725343 /nfs/dbraw/zinc/72/53/43/569725343.db2.gz MQJPAKZGCGOHMP-HSZRJFAPSA-N 1 2 477.561 4.719 50 30 JJEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000095875808 569729255 /nfs/dbraw/zinc/72/92/55/569729255.db2.gz KMMKCGVFCCZHFH-RUZDIDTESA-N 1 2 471.557 4.679 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000095875808 569729257 /nfs/dbraw/zinc/72/92/57/569729257.db2.gz KMMKCGVFCCZHFH-RUZDIDTESA-N 1 2 471.557 4.679 50 30 JJEALO CCCCCCCCCCNC(=O)c1cn(CC)c2cc(N3CC[NH+](C)CC3)c(F)cc2c1=O ZINC000097949651 569746884 /nfs/dbraw/zinc/74/68/84/569746884.db2.gz JJTZPBNIDAHMMQ-UHFFFAOYSA-N 1 2 472.649 4.783 50 30 JJEALO CCOc1cccc(N2C(=O)C[C@@H](SC(Nc3ccccc3)=[NH+]Cc3ccc(OC)cc3)C2=O)c1 ZINC000100062840 569752217 /nfs/dbraw/zinc/75/22/17/569752217.db2.gz KOIWQBQFXAHZDK-XMMPIXPASA-N 1 2 489.597 4.937 50 30 JJEALO N#C[C@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049625225 569849759 /nfs/dbraw/zinc/84/97/59/569849759.db2.gz XXZOOEAHOHAGRX-QDEBQFNMSA-N 1 2 481.600 4.906 50 30 JJEALO N#C[C@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049672415 569849960 /nfs/dbraw/zinc/84/99/60/569849960.db2.gz KZKNAHFUQUKMNA-DACFSCGWSA-N 1 2 489.579 4.773 50 30 JJEALO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)Cc1ccco1 ZINC000230111032 570045095 /nfs/dbraw/zinc/04/50/95/570045095.db2.gz VHKVADFIVDCKPQ-BKMJKUGQSA-N 1 2 494.657 4.984 50 30 JJEALO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)Cc1ccco1 ZINC000230111032 570045097 /nfs/dbraw/zinc/04/50/97/570045097.db2.gz VHKVADFIVDCKPQ-BKMJKUGQSA-N 1 2 494.657 4.984 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000252444286 570080787 /nfs/dbraw/zinc/08/07/87/570080787.db2.gz QDSQHODCDGIAAM-NQIIRXRSSA-N 1 2 463.607 4.541 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000252444286 570080788 /nfs/dbraw/zinc/08/07/88/570080788.db2.gz QDSQHODCDGIAAM-NQIIRXRSSA-N 1 2 463.607 4.541 50 30 JJEALO CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253533744 570103452 /nfs/dbraw/zinc/10/34/52/570103452.db2.gz QNQACIGXQHKRNE-AJWSMQCOSA-N 1 2 480.653 4.609 50 30 JJEALO CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253533744 570103453 /nfs/dbraw/zinc/10/34/53/570103453.db2.gz QNQACIGXQHKRNE-AJWSMQCOSA-N 1 2 480.653 4.609 50 30 JJEALO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[N@@H+]2CCc3ccccc3C2)C1=O ZINC000002923029 194170277 /nfs/dbraw/zinc/17/02/77/194170277.db2.gz GWSNOBGLULQTOI-OLFWJLLRSA-N 1 2 490.032 4.702 50 30 JJEALO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[N@H+]2CCc3ccccc3C2)C1=O ZINC000002923029 194170279 /nfs/dbraw/zinc/17/02/79/194170279.db2.gz GWSNOBGLULQTOI-OLFWJLLRSA-N 1 2 490.032 4.702 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096294907 130051254 /nfs/dbraw/zinc/05/12/54/130051254.db2.gz XIUUWIYMYABNJN-RUZDIDTESA-N 1 2 489.572 4.738 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096294907 130051258 /nfs/dbraw/zinc/05/12/58/130051258.db2.gz XIUUWIYMYABNJN-RUZDIDTESA-N 1 2 489.572 4.738 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096294908 130051281 /nfs/dbraw/zinc/05/12/81/130051281.db2.gz XIUUWIYMYABNJN-VWLOTQADSA-N 1 2 489.572 4.738 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096294908 130051284 /nfs/dbraw/zinc/05/12/84/130051284.db2.gz XIUUWIYMYABNJN-VWLOTQADSA-N 1 2 489.572 4.738 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102541967 130198180 /nfs/dbraw/zinc/19/81/80/130198180.db2.gz JOEQVBSFCHPCMM-IUKMQXEJSA-N 1 2 489.572 4.501 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102541967 130198183 /nfs/dbraw/zinc/19/81/83/130198183.db2.gz JOEQVBSFCHPCMM-IUKMQXEJSA-N 1 2 489.572 4.501 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102860821 130331940 /nfs/dbraw/zinc/33/19/40/130331940.db2.gz LRVVKHCXFIHJHK-NPJIAGGLSA-N 1 2 489.572 4.583 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102860821 130331944 /nfs/dbraw/zinc/33/19/44/130331944.db2.gz LRVVKHCXFIHJHK-NPJIAGGLSA-N 1 2 489.572 4.583 50 30 JJEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000035979911 518800228 /nfs/dbraw/zinc/80/02/28/518800228.db2.gz RWUSSYUQGPBAKU-UHFFFAOYSA-N 1 2 450.391 4.924 50 30 JJEALO C=CCSc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020813874 519092215 /nfs/dbraw/zinc/09/22/15/519092215.db2.gz LGZFJXWQJHNKGT-UHFFFAOYSA-N 1 2 499.665 4.990 50 30 JJEALO C=CCSc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000020813874 519092226 /nfs/dbraw/zinc/09/22/26/519092226.db2.gz LGZFJXWQJHNKGT-UHFFFAOYSA-N 1 2 499.665 4.990 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009340017 519840166 /nfs/dbraw/zinc/84/01/66/519840166.db2.gz CUAPBWOCGBEDLI-NXLSWJSLSA-N 1 2 483.008 4.607 50 30 JJEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009436204 520652072 /nfs/dbraw/zinc/65/20/72/520652072.db2.gz LJXIQNPNWLJCEV-AYWGPLOBSA-N 1 2 470.997 4.891 50 30 JJEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2 ZINC000020648068 523719008 /nfs/dbraw/zinc/71/90/08/523719008.db2.gz LCJFSVNSBGUQOT-ITYLOYPMSA-N 1 2 459.542 4.770 50 30 JJEALO CCc1cccc(NC(=NC(=O)c2cccc(OC)c2)N2CC[NH+](Cc3cccc(F)c3)CC2)c1 ZINC000015729023 524071129 /nfs/dbraw/zinc/07/11/29/524071129.db2.gz VAGZGFSBPBLNNW-UHFFFAOYSA-N 1 2 474.580 4.823 50 30 JJEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009358133 525516458 /nfs/dbraw/zinc/51/64/58/525516458.db2.gz SFWGUKDYFLPPPV-MWTRTKDXSA-N 1 2 477.948 4.529 50 30 JJEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009358133 525516465 /nfs/dbraw/zinc/51/64/65/525516465.db2.gz SFWGUKDYFLPPPV-MWTRTKDXSA-N 1 2 477.948 4.529 50 30 JJEALO Cc1c(C(=O)ONC(=[NH2+])c2cccc(C(F)(F)F)c2)sc2nc(-c3ccc(Cl)cc3)nn12 ZINC000012369839 525667053 /nfs/dbraw/zinc/66/70/53/525667053.db2.gz WHWZLUBKOFHDGW-UHFFFAOYSA-N 1 2 479.871 4.916 50 30 JJEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Cl)c1 ZINC000008662356 526639678 /nfs/dbraw/zinc/63/96/78/526639678.db2.gz DHNCBYPCIYMLPO-JOCHJYFZSA-N 1 2 461.905 4.951 50 30 JJEALO O=C(NCc1ccccc1)c1ccc(/N=C2\c3ccccc3N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000016479985 526737509 /nfs/dbraw/zinc/73/75/09/526737509.db2.gz OXUBKTKIUFYXRJ-URGPHPNLSA-N 1 2 452.558 4.527 50 30 JJEALO Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1nc(C[NH+]2C[C@@H](C)C[C@H](C)C2)cs1 ZINC000022295838 527537174 /nfs/dbraw/zinc/53/71/74/527537174.db2.gz USXARWKOQQKEAG-HOTGVXAUSA-N 1 2 451.596 4.894 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)o2)cc1Cl ZINC000096297855 535696389 /nfs/dbraw/zinc/69/63/89/535696389.db2.gz GYNLUUDLSRCBCH-NRFANRHFSA-N 1 2 469.925 4.505 50 30 JJEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1 ZINC000000702951 553761765 /nfs/dbraw/zinc/76/17/65/553761765.db2.gz RITSMTDGEOOJLT-QFIPXVFZSA-N 1 2 461.905 4.951 50 30 JJEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008837124 554737607 /nfs/dbraw/zinc/73/76/07/554737607.db2.gz SNHGLXVKNIJBFI-HSZRJFAPSA-N 1 2 479.964 4.992 50 30 JJEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008837124 554737609 /nfs/dbraw/zinc/73/76/09/554737609.db2.gz SNHGLXVKNIJBFI-HSZRJFAPSA-N 1 2 479.964 4.992 50 30 JJEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008857778 554754380 /nfs/dbraw/zinc/75/43/80/554754380.db2.gz QQGBVLZPJJAITQ-HSZRJFAPSA-N 1 2 477.948 4.770 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008857778 554754383 /nfs/dbraw/zinc/75/43/83/554754383.db2.gz QQGBVLZPJJAITQ-HSZRJFAPSA-N 1 2 477.948 4.770 50 30 JJEALO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)c1C#N ZINC000009388122 555149619 /nfs/dbraw/zinc/14/96/19/555149619.db2.gz PZYWRBLJEPLWOC-UHFFFAOYSA-N 1 2 467.658 4.535 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1C#N ZINC000013163345 555360956 /nfs/dbraw/zinc/36/09/56/555360956.db2.gz ATYXCMREPGKDCE-RLWLMLJZSA-N 1 2 474.630 4.803 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1C#N ZINC000013163345 555360960 /nfs/dbraw/zinc/36/09/60/555360960.db2.gz ATYXCMREPGKDCE-RLWLMLJZSA-N 1 2 474.630 4.803 50 30 JJEALO CC(C)c1nc(N2CC[NH+](CC(=O)NC(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000013607462 555531562 /nfs/dbraw/zinc/53/15/62/555531562.db2.gz XDJOFFZFIWEDEC-UHFFFAOYSA-N 1 2 493.655 4.593 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020171551 555681114 /nfs/dbraw/zinc/68/11/14/555681114.db2.gz CIJLTCLEGHMSKC-LKDZGMONSA-N 1 2 474.601 4.510 50 30 JJEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)c1C#N ZINC000015029726 555864959 /nfs/dbraw/zinc/86/49/59/555864959.db2.gz NZTLIAAMWQYWSC-JOCHJYFZSA-N 1 2 462.619 4.706 50 30 JJEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)c1C#N ZINC000015029726 555864962 /nfs/dbraw/zinc/86/49/62/555864962.db2.gz NZTLIAAMWQYWSC-JOCHJYFZSA-N 1 2 462.619 4.706 50 30 JJEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)CCC3CCCC3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000022657441 555941130 /nfs/dbraw/zinc/94/11/30/555941130.db2.gz ACOHFLRDYIBVDS-MUUNZHRXSA-N 1 2 475.633 4.939 50 30 JJEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023427908 556054290 /nfs/dbraw/zinc/05/42/90/556054290.db2.gz LYZXHMRDJXFLLO-MHZLTWQESA-N 1 2 490.003 4.936 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024081310 556120245 /nfs/dbraw/zinc/12/02/45/556120245.db2.gz PZHHYTPUMCPDCZ-AREMUKBSSA-N 1 2 493.648 4.770 50 30 JJEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1c1cccc(Cl)c1 ZINC000018153462 556294696 /nfs/dbraw/zinc/29/46/96/556294696.db2.gz IKDCDBLRPSOAHU-QFIPXVFZSA-N 1 2 493.972 4.911 50 30 JJEALO CC[NH+]=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000018210949 556311173 /nfs/dbraw/zinc/31/11/73/556311173.db2.gz PXUVRUXDSOAIRM-MRXNPFEDSA-N 1 2 471.888 4.656 50 30 JJEALO Cc1c(C#N)c2nc3ccccc3n2c(NCC[NH+]2CCOCC2)c1Cc1ccc(Cl)cc1 ZINC000019808826 556380270 /nfs/dbraw/zinc/38/02/70/556380270.db2.gz BQXRIYLVLXOANI-UHFFFAOYSA-N 1 2 459.981 4.656 50 30 JJEALO COc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CC[NH+](Cc3cccc(F)c3)CC2)cc1 ZINC000032946218 556560941 /nfs/dbraw/zinc/56/09/41/556560941.db2.gz VEAVTZAVSGNQAK-UHFFFAOYSA-N 1 2 460.553 4.569 50 30 JJEALO C=CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008441296 569590236 /nfs/dbraw/zinc/59/02/36/569590236.db2.gz WXCQHSQQUSQGOP-VWLOTQADSA-N 1 2 483.524 4.863 50 30 JJEALO C=CCNC(=O)N(CC)Cc1nn(-c2ccc(C)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000035887338 569720811 /nfs/dbraw/zinc/72/08/11/569720811.db2.gz YHFBWNPQEGNBKW-UHFFFAOYSA-N 1 2 461.585 4.596 50 30 JJEALO C=CCNC(=O)N(CC)Cc1nn(-c2ccc(C)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000035887338 569720812 /nfs/dbraw/zinc/72/08/12/569720812.db2.gz YHFBWNPQEGNBKW-UHFFFAOYSA-N 1 2 461.585 4.596 50 30 JJEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095483809 569725296 /nfs/dbraw/zinc/72/52/96/569725296.db2.gz GIQMCTFGNIMCDW-QHCPKHFHSA-N 1 2 479.964 4.994 50 30 JJEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095483809 569725297 /nfs/dbraw/zinc/72/52/97/569725297.db2.gz GIQMCTFGNIMCDW-QHCPKHFHSA-N 1 2 479.964 4.994 50 30 JJEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095483808 569725346 /nfs/dbraw/zinc/72/53/46/569725346.db2.gz GIQMCTFGNIMCDW-HSZRJFAPSA-N 1 2 479.964 4.994 50 30 JJEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095483808 569725347 /nfs/dbraw/zinc/72/53/47/569725347.db2.gz GIQMCTFGNIMCDW-HSZRJFAPSA-N 1 2 479.964 4.994 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000095483837 569725381 /nfs/dbraw/zinc/72/53/81/569725381.db2.gz SYRDDNLNXNXYJI-RUZDIDTESA-N 1 2 489.572 4.658 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000095483837 569725382 /nfs/dbraw/zinc/72/53/82/569725382.db2.gz SYRDDNLNXNXYJI-RUZDIDTESA-N 1 2 489.572 4.658 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952425 569747383 /nfs/dbraw/zinc/74/73/83/569747383.db2.gz KNECMBHCBUFVCC-DEOSSOPVSA-N 1 2 459.546 4.649 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097952425 569747384 /nfs/dbraw/zinc/74/73/84/569747384.db2.gz KNECMBHCBUFVCC-DEOSSOPVSA-N 1 2 459.546 4.649 50 30 JJEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101287384 569789548 /nfs/dbraw/zinc/78/95/48/569789548.db2.gz ZYIDGMHSRRZKRX-AYWGPLOBSA-N 1 2 477.948 4.613 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101287384 569789549 /nfs/dbraw/zinc/78/95/49/569789549.db2.gz ZYIDGMHSRRZKRX-AYWGPLOBSA-N 1 2 477.948 4.613 50 30 JJEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000101287817 569789736 /nfs/dbraw/zinc/78/97/36/569789736.db2.gz VFNHVTUZGUHSHM-ZHHPLPSFSA-N 1 2 477.948 4.613 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000101287817 569789737 /nfs/dbraw/zinc/78/97/37/569789737.db2.gz VFNHVTUZGUHSHM-ZHHPLPSFSA-N 1 2 477.948 4.613 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102927651 569826967 /nfs/dbraw/zinc/82/69/67/569826967.db2.gz WPMSJTJNVJOYBV-NPJIAGGLSA-N 1 2 489.572 4.501 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102927651 569826969 /nfs/dbraw/zinc/82/69/69/569826969.db2.gz WPMSJTJNVJOYBV-NPJIAGGLSA-N 1 2 489.572 4.501 50 30 JJEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102933306 569829030 /nfs/dbraw/zinc/82/90/30/569829030.db2.gz UFPZKZASTGQZFL-NXLSWJSLSA-N 1 2 473.573 4.701 50 30 JJEALO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)Cc1ccco1 ZINC000105003290 569849125 /nfs/dbraw/zinc/84/91/25/569849125.db2.gz VHKVADFIVDCKPQ-NVQXNPDNSA-N 1 2 494.657 4.984 50 30 JJEALO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)Cc1ccco1 ZINC000105003290 569849126 /nfs/dbraw/zinc/84/91/26/569849126.db2.gz VHKVADFIVDCKPQ-NVQXNPDNSA-N 1 2 494.657 4.984 50 30 JJEALO COc1cc2c(cc1OC)[C@@H](CC#N)[N@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]13)CC2 ZINC000105381397 569852996 /nfs/dbraw/zinc/85/29/96/569852996.db2.gz BLVNXMPBYFIFNR-PGEHCYGCSA-N 1 2 464.606 4.831 50 30 biogenic JJEALO COc1cc2c(cc1OC)[C@@H](CC#N)[N@@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]13)CC2 ZINC000105381397 569852997 /nfs/dbraw/zinc/85/29/97/569852997.db2.gz BLVNXMPBYFIFNR-PGEHCYGCSA-N 1 2 464.606 4.831 50 30 biogenic JJEALO CC[NH+]1CCN(c2ccc(N=Cc3cc(Br)c(O)c(Br)c3)cc2)CC1 ZINC000252636085 570090004 /nfs/dbraw/zinc/09/00/04/570090004.db2.gz XDPWOQSFSUSBBG-UHFFFAOYSA-N 1 2 467.205 4.810 50 30 JJEALO CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533749 570103427 /nfs/dbraw/zinc/10/34/27/570103427.db2.gz QNQACIGXQHKRNE-SRBHMCLOSA-N 1 2 480.653 4.609 50 30 JJEALO CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533749 570103428 /nfs/dbraw/zinc/10/34/28/570103428.db2.gz QNQACIGXQHKRNE-SRBHMCLOSA-N 1 2 480.653 4.609 50 30 JJEALO CC[C@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1Cc1ccccc1)[NH+](C)C ZINC000003349118 194295163 /nfs/dbraw/zinc/29/51/63/194295163.db2.gz YRHAWNFFXHIPEM-HXUWFJFHSA-N 1 2 469.014 4.595 50 30 JJEALO C[C@H]1CCc2c(C#N)c(NC(=O)CSc3[nH+]cnc4c3cnn4-c3ccccc3)sc2C1 ZINC000012791891 195132814 /nfs/dbraw/zinc/13/28/14/195132814.db2.gz VDCLDRQUHLXFTC-AWEZNQCLSA-N 1 2 460.588 4.604 50 30 JJEALO C[N@@H+]1CCc2c(C#N)c(SCC(=O)NC(c3ccccc3)c3ccccc3)nc(N3CCCC3)c2C1 ZINC000020648494 195195631 /nfs/dbraw/zinc/19/56/31/195195631.db2.gz AIFMZCKUWUYLNT-UHFFFAOYSA-N 1 2 497.668 4.539 50 30 JJEALO C[N@H+]1CCc2c(C#N)c(SCC(=O)NC(c3ccccc3)c3ccccc3)nc(N3CCCC3)c2C1 ZINC000020648494 195195633 /nfs/dbraw/zinc/19/56/33/195195633.db2.gz AIFMZCKUWUYLNT-UHFFFAOYSA-N 1 2 497.668 4.539 50 30 JJEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096301081 130053941 /nfs/dbraw/zinc/05/39/41/130053941.db2.gz OUUMHLUSAOMNTE-XMMPIXPASA-N 1 2 459.546 4.649 50 30 JJEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096301081 130053942 /nfs/dbraw/zinc/05/39/42/130053942.db2.gz OUUMHLUSAOMNTE-XMMPIXPASA-N 1 2 459.546 4.649 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000096321724 130064985 /nfs/dbraw/zinc/06/49/85/130064985.db2.gz XIJYOLZALSPMFY-OAQYLSRUSA-N 1 2 486.355 4.867 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000096321724 130064988 /nfs/dbraw/zinc/06/49/88/130064988.db2.gz XIJYOLZALSPMFY-OAQYLSRUSA-N 1 2 486.355 4.867 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102368737 130122633 /nfs/dbraw/zinc/12/26/33/130122633.db2.gz NQHDHQZLEKRHPR-ZHHPLPSFSA-N 1 2 479.964 4.836 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102368737 130122636 /nfs/dbraw/zinc/12/26/36/130122636.db2.gz NQHDHQZLEKRHPR-ZHHPLPSFSA-N 1 2 479.964 4.836 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102770894 130295379 /nfs/dbraw/zinc/29/53/79/130295379.db2.gz ZECLMPHUAZQMKE-ONLXDWTESA-N 1 2 485.584 4.842 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102770894 130295381 /nfs/dbraw/zinc/29/53/81/130295381.db2.gz ZECLMPHUAZQMKE-ONLXDWTESA-N 1 2 485.584 4.842 50 30 JJEALO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308380 518312142 /nfs/dbraw/zinc/31/21/42/518312142.db2.gz OHNBSUGWWFTMAX-XMMPIXPASA-N 1 2 471.557 4.579 50 30 JJEALO C#CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308380 518312150 /nfs/dbraw/zinc/31/21/50/518312150.db2.gz OHNBSUGWWFTMAX-XMMPIXPASA-N 1 2 471.557 4.579 50 30 JJEALO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)Cc1ccco1 ZINC000036309118 518714044 /nfs/dbraw/zinc/71/40/44/518714044.db2.gz VHKVADFIVDCKPQ-GJZUVCINSA-N 1 2 494.657 4.984 50 30 JJEALO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)Cc1ccco1 ZINC000036309118 518714051 /nfs/dbraw/zinc/71/40/51/518714051.db2.gz VHKVADFIVDCKPQ-GJZUVCINSA-N 1 2 494.657 4.984 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009271369 520421906 /nfs/dbraw/zinc/42/19/06/520421906.db2.gz ZIXVORFFJIKRTC-HSZRJFAPSA-N 1 2 479.964 4.994 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009271369 520421916 /nfs/dbraw/zinc/42/19/16/520421916.db2.gz ZIXVORFFJIKRTC-HSZRJFAPSA-N 1 2 479.964 4.994 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)cc1Cl ZINC000086053421 520875518 /nfs/dbraw/zinc/87/55/18/520875518.db2.gz FWTZHNAIJNYROD-QFIPXVFZSA-N 1 2 483.927 4.743 50 30 JJEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)cc(OC)c1OC ZINC000020611207 521968230 /nfs/dbraw/zinc/96/82/30/521968230.db2.gz SOWGZLUYFLHDDA-XPCOPAOTSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000016677586 523942624 /nfs/dbraw/zinc/94/26/24/523942624.db2.gz SMWKSHJKPACEHW-QHCPKHFHSA-N 1 2 459.571 4.580 50 30 JJEALO COc1ccc(NC(=[NH+]CCc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000015660036 524377957 /nfs/dbraw/zinc/37/79/57/524377957.db2.gz NOQZKBAKGAXZIL-HSZRJFAPSA-N 1 2 477.561 4.910 50 30 JJEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312208 525519082 /nfs/dbraw/zinc/51/90/82/525519082.db2.gz ZXROLLMNOPGWIP-MWTRTKDXSA-N 1 2 477.948 4.529 50 30 JJEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312208 525519090 /nfs/dbraw/zinc/51/90/90/525519090.db2.gz ZXROLLMNOPGWIP-MWTRTKDXSA-N 1 2 477.948 4.529 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102770898 535373704 /nfs/dbraw/zinc/37/37/04/535373704.db2.gz ZECLMPHUAZQMKE-NKHPTUSLSA-N 1 2 485.584 4.842 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102770898 535373706 /nfs/dbraw/zinc/37/37/06/535373706.db2.gz ZECLMPHUAZQMKE-NKHPTUSLSA-N 1 2 485.584 4.842 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(OC)c2)cc1Cl ZINC000008836747 554737082 /nfs/dbraw/zinc/73/70/82/554737082.db2.gz QPPAUYGYQYIUFY-QHCPKHFHSA-N 1 2 495.963 4.612 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(OC)c2)cc1Cl ZINC000008836747 554737083 /nfs/dbraw/zinc/73/70/83/554737083.db2.gz QPPAUYGYQYIUFY-QHCPKHFHSA-N 1 2 495.963 4.612 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000008860852 554757327 /nfs/dbraw/zinc/75/73/27/554757327.db2.gz QDSQHODCDGIAAM-GHTZIAJQSA-N 1 2 463.607 4.541 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000008860852 554757330 /nfs/dbraw/zinc/75/73/30/554757330.db2.gz QDSQHODCDGIAAM-GHTZIAJQSA-N 1 2 463.607 4.541 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008892631 554780971 /nfs/dbraw/zinc/78/09/71/554780971.db2.gz KOIVAFPSVKPMII-VWLOTQADSA-N 1 2 489.572 4.739 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008892631 554780972 /nfs/dbraw/zinc/78/09/72/554780972.db2.gz KOIVAFPSVKPMII-VWLOTQADSA-N 1 2 489.572 4.739 50 30 JJEALO C[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008897083 554787310 /nfs/dbraw/zinc/78/73/10/554787310.db2.gz ZJJCAQXYMGZMKK-LSDHHAIUSA-N 1 2 498.653 4.818 50 30 JJEALO CCC[N@H+](Cc1nnc(-c2ccco2)o1)[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009739177 555470649 /nfs/dbraw/zinc/47/06/49/555470649.db2.gz QZAURQFRPNFPMJ-HNNXBMFYSA-N 1 2 453.568 4.771 50 30 JJEALO CCC[N@@H+](Cc1nnc(-c2ccco2)o1)[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009739177 555470650 /nfs/dbraw/zinc/47/06/50/555470650.db2.gz QZAURQFRPNFPMJ-HNNXBMFYSA-N 1 2 453.568 4.771 50 30 JJEALO C=CCn1c(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nnc1-c1ccc(C)c(Cl)c1 ZINC000019899302 555534789 /nfs/dbraw/zinc/53/47/89/555534789.db2.gz MFLAQIMGTMOHLH-UHFFFAOYSA-N 1 2 482.053 4.529 50 30 JJEALO CC1(C)CCC[C@@](C)(C#CC[N@@H+]2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000019934042 555551282 /nfs/dbraw/zinc/55/12/82/555551282.db2.gz IVXVPTKNSXUVIX-SVEHJYQDSA-N 1 2 456.586 4.623 50 30 JJEALO CC1(C)CCC[C@@](C)(C#CC[N@H+]2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000019934042 555551284 /nfs/dbraw/zinc/55/12/84/555551284.db2.gz IVXVPTKNSXUVIX-SVEHJYQDSA-N 1 2 456.586 4.623 50 30 JJEALO CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019944127 555562332 /nfs/dbraw/zinc/56/23/32/555562332.db2.gz SIHVHUKZWPHURT-VWLOTQADSA-N 1 2 486.660 4.685 50 30 JJEALO C=CCOc1ccccc1/C=C1/SC(=S)N(C[NH+]2CCN(c3ccc(C)cc3)CC2)C1=O ZINC000020057893 555621452 /nfs/dbraw/zinc/62/14/52/555621452.db2.gz VIRMYSKCBILKGT-HAVVHWLPSA-N 1 2 465.644 4.541 50 30 JJEALO C=CCOc1ccc(/C=C2/SC(=S)N(C[NH+]3CCN(c4cccc(C)c4)CC3)C2=O)cc1 ZINC000020064533 555624785 /nfs/dbraw/zinc/62/47/85/555624785.db2.gz HKJVCFFAAQYKLG-HAVVHWLPSA-N 1 2 465.644 4.541 50 30 JJEALO CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000020113439 555650948 /nfs/dbraw/zinc/65/09/48/555650948.db2.gz RCYUNIOUJXNLAZ-ZAXFPZCXSA-N 1 2 457.655 4.789 50 30 biogenic JJEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)CCC3CCCC3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000022657445 555941196 /nfs/dbraw/zinc/94/11/96/555941196.db2.gz ACOHFLRDYIBVDS-NDEPHWFRSA-N 1 2 475.633 4.939 50 30 JJEALO CCOc1ccc(C[N@H+](C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC ZINC000023936409 556102611 /nfs/dbraw/zinc/10/26/11/556102611.db2.gz WKJFPDQOIIWLTM-UHFFFAOYSA-N 1 2 456.524 4.846 50 30 JJEALO CCOc1ccc(C[N@@H+](C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC ZINC000023936409 556102614 /nfs/dbraw/zinc/10/26/14/556102614.db2.gz WKJFPDQOIIWLTM-UHFFFAOYSA-N 1 2 456.524 4.846 50 30 JJEALO C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000012806082 556114925 /nfs/dbraw/zinc/11/49/25/556114925.db2.gz DASUDKSJJJJIQV-UHFFFAOYSA-N 1 2 455.996 4.837 50 30 JJEALO C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000024835020 556158616 /nfs/dbraw/zinc/15/86/16/556158616.db2.gz CTDMDOZSGFGQEK-INIZCTEOSA-N 1 2 482.934 4.616 50 30 JJEALO C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000024835015 556158625 /nfs/dbraw/zinc/15/86/25/556158625.db2.gz CTDMDOZSGFGQEK-MRXNPFEDSA-N 1 2 482.934 4.616 50 30 JJEALO C=CCn1c(SCC[NH+]2CCOCC2)nnc1-c1sc(-c2ccc(Cl)cc2)cc1N ZINC000017173072 556232012 /nfs/dbraw/zinc/23/20/12/556232012.db2.gz PTDMCOLZNYKFMG-UHFFFAOYSA-N 1 2 462.044 4.520 50 30 JJEALO CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CC[NH+](Cc4ccc(C#N)cc4)CC3)nn21 ZINC000064746797 569625843 /nfs/dbraw/zinc/62/58/43/569625843.db2.gz CKDSOYPYHICUGP-UHFFFAOYSA-N 1 2 471.634 4.862 50 30 JJEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)cc1 ZINC000085892439 569716442 /nfs/dbraw/zinc/71/64/42/569716442.db2.gz XYBJDYDVMGCNIG-NRFANRHFSA-N 1 2 480.362 4.623 50 30 JJEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)cc1 ZINC000085892439 569716443 /nfs/dbraw/zinc/71/64/43/569716443.db2.gz XYBJDYDVMGCNIG-NRFANRHFSA-N 1 2 480.362 4.623 50 30 JJEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000095011318 569721636 /nfs/dbraw/zinc/72/16/36/569721636.db2.gz BEZPAWQORRKRFE-FQEVSTJZSA-N 1 2 456.329 4.859 50 30 JJEALO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1 ZINC000095011318 569721637 /nfs/dbraw/zinc/72/16/37/569721637.db2.gz BEZPAWQORRKRFE-FQEVSTJZSA-N 1 2 456.329 4.859 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095346148 569722213 /nfs/dbraw/zinc/72/22/13/569722213.db2.gz PITMAVAPCBOBPD-BCHFMIIMSA-N 1 2 485.584 4.999 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095346148 569722214 /nfs/dbraw/zinc/72/22/14/569722214.db2.gz PITMAVAPCBOBPD-BCHFMIIMSA-N 1 2 485.584 4.999 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000095483792 569725354 /nfs/dbraw/zinc/72/53/54/569725354.db2.gz UGXVSYQDRULLKI-XMMPIXPASA-N 1 2 459.546 4.649 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000095483792 569725355 /nfs/dbraw/zinc/72/53/55/569725355.db2.gz UGXVSYQDRULLKI-XMMPIXPASA-N 1 2 459.546 4.649 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000096101530 569732627 /nfs/dbraw/zinc/73/26/27/569732627.db2.gz RDNMXZHJEAAJIL-XMMPIXPASA-N 1 2 473.573 4.858 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000096101530 569732629 /nfs/dbraw/zinc/73/26/29/569732629.db2.gz RDNMXZHJEAAJIL-XMMPIXPASA-N 1 2 473.573 4.858 50 30 JJEALO CCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000098021317 569749716 /nfs/dbraw/zinc/74/97/16/569749716.db2.gz MLTQKDAWSSEMEX-UHFFFAOYSA-N 1 2 453.587 4.602 50 30 JJEALO CCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3cccc(C(F)(F)F)c3)=[NH+]C)C2=O)cc1 ZINC000101081985 569781829 /nfs/dbraw/zinc/78/18/29/569781829.db2.gz HHBQWCSUBJSSSO-GOSISDBHSA-N 1 2 465.497 4.766 50 30 JJEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000102863018 569825172 /nfs/dbraw/zinc/82/51/72/569825172.db2.gz XWOKJAZDUXXTLD-NHFXJNLRSA-N 1 2 456.329 4.702 50 30 JJEALO O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1 ZINC000102863018 569825173 /nfs/dbraw/zinc/82/51/73/569825173.db2.gz XWOKJAZDUXXTLD-NHFXJNLRSA-N 1 2 456.329 4.702 50 30 JJEALO CC(C)c1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046134264 569845017 /nfs/dbraw/zinc/84/50/17/569845017.db2.gz NXMJIMJUIXVQQU-UHFFFAOYSA-N 1 2 450.627 4.638 50 30 JJEALO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000248236054 570076441 /nfs/dbraw/zinc/07/64/41/570076441.db2.gz CFXCUZZKMOLJSJ-SQJMNOBHSA-N 1 2 498.620 4.814 50 30 JJEALO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000248236054 570076442 /nfs/dbraw/zinc/07/64/42/570076442.db2.gz CFXCUZZKMOLJSJ-SQJMNOBHSA-N 1 2 498.620 4.814 50 30 JJEALO CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533746 570103456 /nfs/dbraw/zinc/10/34/56/570103456.db2.gz QNQACIGXQHKRNE-FLKASFRGSA-N 1 2 480.653 4.609 50 30 JJEALO CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533746 570103457 /nfs/dbraw/zinc/10/34/57/570103457.db2.gz QNQACIGXQHKRNE-FLKASFRGSA-N 1 2 480.653 4.609 50 30 JJEALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000003389725 194310861 /nfs/dbraw/zinc/31/08/61/194310861.db2.gz FIPHNYBGYLFSQD-CYBMUJFWSA-N 1 2 462.413 4.586 50 30 JJEALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000003389725 194310864 /nfs/dbraw/zinc/31/08/64/194310864.db2.gz FIPHNYBGYLFSQD-CYBMUJFWSA-N 1 2 462.413 4.586 50 30 JJEALO COc1ccc(-n2c(N/[NH+]=C/c3ccc(N(C)C)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000012650475 195075747 /nfs/dbraw/zinc/07/57/47/195075747.db2.gz XQXQQBUPLGPYND-JVWAILMASA-N 1 2 473.602 4.847 50 30 JJEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102488948 130142943 /nfs/dbraw/zinc/14/29/43/130142943.db2.gz FTRFLSMILDFPSJ-NPJIAGGLSA-N 1 2 489.572 4.583 50 30 JJEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102488948 130142946 /nfs/dbraw/zinc/14/29/46/130142946.db2.gz FTRFLSMILDFPSJ-NPJIAGGLSA-N 1 2 489.572 4.583 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000102507435 130161888 /nfs/dbraw/zinc/16/18/88/130161888.db2.gz SDRYREDSNAITDN-HOGKFDNTSA-N 1 2 483.927 4.586 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000102507435 130161890 /nfs/dbraw/zinc/16/18/90/130161890.db2.gz SDRYREDSNAITDN-HOGKFDNTSA-N 1 2 483.927 4.586 50 30 JJEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102525816 130178436 /nfs/dbraw/zinc/17/84/36/130178436.db2.gz MEMNWOWTJRCJCZ-ZHHPLPSFSA-N 1 2 479.964 4.837 50 30 JJEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102525816 130178439 /nfs/dbraw/zinc/17/84/39/130178439.db2.gz MEMNWOWTJRCJCZ-ZHHPLPSFSA-N 1 2 479.964 4.837 50 30 JJEALO CC(C)(C)c1ccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009489582 519050324 /nfs/dbraw/zinc/05/03/24/519050324.db2.gz NHSTUIGJYLPXED-LCJITAHGSA-N 1 2 459.546 4.842 50 30 JJEALO CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)c1[nH+]c(N)c(C#N)c(N)c1[C@H]2c1ccccc1 ZINC000085409511 520255815 /nfs/dbraw/zinc/25/58/15/520255815.db2.gz LOACIXWVVUTLIF-NRFANRHFSA-N 1 2 450.546 4.740 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009270898 520328492 /nfs/dbraw/zinc/32/84/92/520328492.db2.gz KCKBJVLFAAYBCB-HSZRJFAPSA-N 1 2 479.964 4.994 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009270898 520328504 /nfs/dbraw/zinc/32/85/04/520328504.db2.gz KCKBJVLFAAYBCB-HSZRJFAPSA-N 1 2 479.964 4.994 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000022275865 520329198 /nfs/dbraw/zinc/32/91/98/520329198.db2.gz OOZBDJCGIDFYGF-QFIPXVFZSA-N 1 2 456.970 4.577 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009271370 520432649 /nfs/dbraw/zinc/43/26/49/520432649.db2.gz ZIXVORFFJIKRTC-QHCPKHFHSA-N 1 2 479.964 4.994 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009271370 520432654 /nfs/dbraw/zinc/43/26/54/520432654.db2.gz ZIXVORFFJIKRTC-QHCPKHFHSA-N 1 2 479.964 4.994 50 30 JJEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000009008343 520649402 /nfs/dbraw/zinc/64/94/02/520649402.db2.gz YZYXDEMFBFSAOP-MRJHHRETSA-N 1 2 471.395 4.521 50 30 JJEALO CC[NH+]1CCN(c2ccc(/N=C/c3cc(Br)c(O)c(Br)c3O)cc2)CC1 ZINC000009934835 521697245 /nfs/dbraw/zinc/69/72/45/521697245.db2.gz RDARBOIQVIYSED-WSDLNYQXSA-N 1 2 483.204 4.515 50 30 JJEALO COc1cc2c(cc1OC)[C@H](CC#N)[N@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2 ZINC000020755650 523046746 /nfs/dbraw/zinc/04/67/46/523046746.db2.gz BLVNXMPBYFIFNR-SJAGSUDHSA-N 1 2 464.606 4.831 50 30 biogenic JJEALO COc1cc2c(cc1OC)[C@H](CC#N)[N@@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2 ZINC000020755650 523046756 /nfs/dbraw/zinc/04/67/56/523046756.db2.gz BLVNXMPBYFIFNR-SJAGSUDHSA-N 1 2 464.606 4.831 50 30 biogenic JJEALO N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCC[NH+]1CCOCC1 ZINC000020519158 526785014 /nfs/dbraw/zinc/78/50/14/526785014.db2.gz JVTQCJMJYJZEPX-UHFFFAOYSA-N 1 2 452.942 4.580 50 30 JJEALO O=C1C[C@@H](SC(Nc2ccc(F)cc2)=[NH+]CCc2ccccc2)C(=O)N1c1ccc(F)cc1 ZINC000015658820 527021937 /nfs/dbraw/zinc/02/19/37/527021937.db2.gz OZHHCLZVMNJSDL-JOCHJYFZSA-N 1 2 465.525 4.850 50 30 JJEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008857779 554754575 /nfs/dbraw/zinc/75/45/75/554754575.db2.gz QQGBVLZPJJAITQ-QHCPKHFHSA-N 1 2 477.948 4.770 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008857779 554754579 /nfs/dbraw/zinc/75/45/79/554754579.db2.gz QQGBVLZPJJAITQ-QHCPKHFHSA-N 1 2 477.948 4.770 50 30 JJEALO C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008897096 554787348 /nfs/dbraw/zinc/78/73/48/554787348.db2.gz ZJJCAQXYMGZMKK-GJZGRUSLSA-N 1 2 498.653 4.818 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008997015 554858627 /nfs/dbraw/zinc/85/86/27/554858627.db2.gz ZUIZRKXSGWQGLB-QHCPKHFHSA-N 1 2 479.964 4.992 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008997015 554858631 /nfs/dbraw/zinc/85/86/31/554858631.db2.gz ZUIZRKXSGWQGLB-QHCPKHFHSA-N 1 2 479.964 4.992 50 30 JJEALO CCCc1nc(N2CC[NH+](CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000009410372 555176661 /nfs/dbraw/zinc/17/66/61/555176661.db2.gz LQTUMYVQDRJMAT-UHFFFAOYSA-N 1 2 479.628 4.881 50 30 JJEALO C=CC[NH+]1CCN(C(=O)c2cc(-c3ccccc3OC)nc3ccc(Br)cc32)CC1 ZINC000013321629 555376052 /nfs/dbraw/zinc/37/60/52/555376052.db2.gz ZOGQYRKKCAVUDO-UHFFFAOYSA-N 1 2 466.379 4.617 50 30 JJEALO CCC[N@H+](Cc1nnc(-c2ccco2)o1)[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009739184 555470587 /nfs/dbraw/zinc/47/05/87/555470587.db2.gz QZAURQFRPNFPMJ-OAHLLOKOSA-N 1 2 453.568 4.771 50 30 JJEALO CCC[N@@H+](Cc1nnc(-c2ccco2)o1)[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009739184 555470591 /nfs/dbraw/zinc/47/05/91/555470591.db2.gz QZAURQFRPNFPMJ-OAHLLOKOSA-N 1 2 453.568 4.771 50 30 JJEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc4ccccc4c1Br)[N@H+](C)CC3)OCO2 ZINC000020112706 555650292 /nfs/dbraw/zinc/65/02/92/555650292.db2.gz ZGWGHDUMKQQNII-LJQANCHMSA-N 1 2 480.358 4.951 50 30 biogenic JJEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc4ccccc4c1Br)[N@@H+](C)CC3)OCO2 ZINC000020112706 555650294 /nfs/dbraw/zinc/65/02/94/555650294.db2.gz ZGWGHDUMKQQNII-LJQANCHMSA-N 1 2 480.358 4.951 50 30 biogenic JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024081313 556120292 /nfs/dbraw/zinc/12/02/92/556120292.db2.gz PZHHYTPUMCPDCZ-SANMLTNESA-N 1 2 493.648 4.770 50 30 JJEALO N#CC(C(=O)CN1CC[NH+](Cc2ccccc2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000019358043 556344858 /nfs/dbraw/zinc/34/48/58/556344858.db2.gz CLEGQSFYFCIAKH-HUNSGVKRSA-N 1 2 474.674 4.605 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000008384228 569589318 /nfs/dbraw/zinc/58/93/18/569589318.db2.gz BSJFBYOIYNRPSA-QHCPKHFHSA-N 1 2 495.601 4.801 50 30 JJEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000085892437 569716487 /nfs/dbraw/zinc/71/64/87/569716487.db2.gz XYBJDYDVMGCNIG-OAQYLSRUSA-N 1 2 480.362 4.623 50 30 JJEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000085892437 569716488 /nfs/dbraw/zinc/71/64/88/569716488.db2.gz XYBJDYDVMGCNIG-OAQYLSRUSA-N 1 2 480.362 4.623 50 30 JJEALO Cc1ccc2c(-c3cc4c(o3)c(C)ncc4C[NH+]3CCN(CCC#N)CC3)cc(=O)oc2c1C ZINC000095473329 569723870 /nfs/dbraw/zinc/72/38/70/569723870.db2.gz BCAGSVNHZBGUOU-UHFFFAOYSA-N 1 2 456.546 4.558 50 30 JJEALO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316446 569763119 /nfs/dbraw/zinc/76/31/19/569763119.db2.gz PXTMMJFCURSIJX-DEOSSOPVSA-N 1 2 485.584 4.833 50 30 JJEALO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316446 569763120 /nfs/dbraw/zinc/76/31/20/569763120.db2.gz PXTMMJFCURSIJX-DEOSSOPVSA-N 1 2 485.584 4.833 50 30 JJEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101287387 569789532 /nfs/dbraw/zinc/78/95/32/569789532.db2.gz ZYIDGMHSRRZKRX-ZHHPLPSFSA-N 1 2 477.948 4.613 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101287387 569789533 /nfs/dbraw/zinc/78/95/33/569789533.db2.gz ZYIDGMHSRRZKRX-ZHHPLPSFSA-N 1 2 477.948 4.613 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102927654 569826947 /nfs/dbraw/zinc/82/69/47/569826947.db2.gz WPMSJTJNVJOYBV-IUKMQXEJSA-N 1 2 489.572 4.501 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102927654 569826949 /nfs/dbraw/zinc/82/69/49/569826949.db2.gz WPMSJTJNVJOYBV-IUKMQXEJSA-N 1 2 489.572 4.501 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)cc1Cl ZINC000102929814 569827927 /nfs/dbraw/zinc/82/79/27/569827927.db2.gz DMMQPWPEHTZURQ-HOGKFDNTSA-N 1 2 483.927 4.586 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)c1C#N ZINC000248049988 570073279 /nfs/dbraw/zinc/07/32/79/570073279.db2.gz ATYXCMREPGKDCE-QFQXNSOFSA-N 1 2 474.630 4.803 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)c1C#N ZINC000248049988 570073280 /nfs/dbraw/zinc/07/32/80/570073280.db2.gz ATYXCMREPGKDCE-QFQXNSOFSA-N 1 2 474.630 4.803 50 30 JJEALO Cc1ccc(C[NH+]2CCN(N=Cc3cc(Br)cc(Br)c3O)CC2)c(C)c1 ZINC000253483585 570099591 /nfs/dbraw/zinc/09/95/91/570099591.db2.gz DOEKYFOIVSMARJ-UHFFFAOYSA-N 1 2 481.232 4.686 50 30 aggregator JJEALO O=C(/C=C\c1ccco1)c1c(-c2ccccc2)nc2n(CC[NH+]3CCOCC3)c3ccccc3n21 ZINC000334163087 570184996 /nfs/dbraw/zinc/18/49/96/570184996.db2.gz LDKXFJFUBQBGAW-SEYXRHQNSA-N 1 2 466.541 4.777 50 30 JJEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096301082 130053992 /nfs/dbraw/zinc/05/39/92/130053992.db2.gz OUUMHLUSAOMNTE-DEOSSOPVSA-N 1 2 459.546 4.649 50 30 JJEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096301082 130053993 /nfs/dbraw/zinc/05/39/93/130053993.db2.gz OUUMHLUSAOMNTE-DEOSSOPVSA-N 1 2 459.546 4.649 50 30 JJEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000102882942 130362712 /nfs/dbraw/zinc/36/27/12/130362712.db2.gz IQDRTXFQNFNXNS-JBCNATCCSA-N 1 2 471.395 4.521 50 30 JJEALO C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(C)c2cc1Cl ZINC000020623987 518611584 /nfs/dbraw/zinc/61/15/84/518611584.db2.gz XKANNUFBWVOKIA-UHFFFAOYSA-N 1 2 496.991 4.723 50 30 JJEALO CCOc1ccc(N2C(=O)C[C@@H](SC(Nc3cc(Cl)cc(Cl)c3)=[NH+]C)C2=O)cc1 ZINC000095108934 521037573 /nfs/dbraw/zinc/03/75/73/521037573.db2.gz ZJMNDMQQRDCXIW-QGZVFWFLSA-N 1 2 452.363 4.664 50 30 JJEALO CCCCn1c(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nnc1[C@H](CC)[NH+](C)C ZINC000022422770 521369767 /nfs/dbraw/zinc/36/97/67/521369767.db2.gz PLRVQJYRGYFDIY-NRFANRHFSA-N 1 2 472.659 4.529 50 30 JJEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@H+](C)Cc2ccccc2)C1=O ZINC000020611270 522816903 /nfs/dbraw/zinc/81/69/03/522816903.db2.gz RVQIPLKPEUBFFD-MXAYSNPKSA-N 1 2 461.514 4.666 50 30 biogenic JJEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@@H+](C)Cc2ccccc2)C1=O ZINC000020611270 522816913 /nfs/dbraw/zinc/81/69/13/522816913.db2.gz RVQIPLKPEUBFFD-MXAYSNPKSA-N 1 2 461.514 4.666 50 30 biogenic JJEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[NH+]2C[C@H](C)C[C@@H](C)C2)C1=O ZINC000020649482 522818791 /nfs/dbraw/zinc/81/87/91/522818791.db2.gz IRLHZHXSGBQTOF-YPTXFGQRSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO CCc1cccc(NC(=NC(=O)c2ccccc2F)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000015729047 524071110 /nfs/dbraw/zinc/07/11/10/524071110.db2.gz DRRGPJZDZPITRB-UHFFFAOYSA-N 1 2 462.544 4.953 50 30 JJEALO COc1ccc(N2CC[NH+](C/C(=N\OC(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1 ZINC000020366384 524424862 /nfs/dbraw/zinc/42/48/62/524424862.db2.gz VYQXDPFSUZXPNU-AZPGRJICSA-N 1 2 463.965 4.732 50 30 JJEALO COc1ccccc1N1C(=O)C[C@@H](SC(Nc2ccccc2)=[NH+]CCc2ccccc2)C1=O ZINC000016677667 524535604 /nfs/dbraw/zinc/53/56/04/524535604.db2.gz OFTDYPONDBLSCR-HSZRJFAPSA-N 1 2 459.571 4.580 50 30 JJEALO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[N@@H+](C)Cc2ccccc2)C1=O ZINC000020685354 525778543 /nfs/dbraw/zinc/77/85/43/525778543.db2.gz OGNKIPBPRCOXQD-NFFVHWSESA-N 1 2 478.021 4.775 50 30 JJEALO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[N@H+](C)Cc2ccccc2)C1=O ZINC000020685354 525778550 /nfs/dbraw/zinc/77/85/50/525778550.db2.gz OGNKIPBPRCOXQD-NFFVHWSESA-N 1 2 478.021 4.775 50 30 JJEALO N#CCn1c(=O)c2c(-c3ccccc3)csc2nc1CN1CC[NH+](Cc2ccc(Cl)s2)CC1 ZINC000022780144 526486970 /nfs/dbraw/zinc/48/69/70/526486970.db2.gz FUESGQPBCUMFSF-UHFFFAOYSA-N 1 2 496.061 4.681 50 30 JJEALO Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2cccc(C)c2)C1=O ZINC000016571186 527525548 /nfs/dbraw/zinc/52/55/48/527525548.db2.gz DXFRDQVHHFGRHS-UHFFFAOYSA-O 1 2 499.978 4.694 50 30 JJEALO Cc1c(C#N)c2nc3ccccc3n2c(N2CCN(c3cccc[nH+]3)CC2)c1Cc1ccccc1 ZINC000002290093 554134669 /nfs/dbraw/zinc/13/46/69/554134669.db2.gz IBSSLPNSAQPDMO-UHFFFAOYSA-N 1 2 458.569 4.980 50 30 JJEALO CC[NH+]=C(Nc1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008396120 554570743 /nfs/dbraw/zinc/57/07/43/554570743.db2.gz SMBRVSNUXPLGQK-MRXNPFEDSA-N 1 2 466.788 4.765 50 30 JJEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008744032 554647019 /nfs/dbraw/zinc/64/70/19/554647019.db2.gz SFMOBJGIWNYDQR-XMMPIXPASA-N 1 2 459.546 4.647 50 30 JJEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008744032 554647021 /nfs/dbraw/zinc/64/70/21/554647021.db2.gz SFMOBJGIWNYDQR-XMMPIXPASA-N 1 2 459.546 4.647 50 30 JJEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008837125 554737550 /nfs/dbraw/zinc/73/75/50/554737550.db2.gz SNHGLXVKNIJBFI-QHCPKHFHSA-N 1 2 479.964 4.992 50 30 JJEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008837125 554737552 /nfs/dbraw/zinc/73/75/52/554737552.db2.gz SNHGLXVKNIJBFI-QHCPKHFHSA-N 1 2 479.964 4.992 50 30 JJEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000008860857 554757309 /nfs/dbraw/zinc/75/73/09/554757309.db2.gz RVWGFQFWSFVOOB-QFIPXVFZSA-N 1 2 476.602 4.633 50 30 JJEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000008860857 554757311 /nfs/dbraw/zinc/75/73/11/554757311.db2.gz RVWGFQFWSFVOOB-QFIPXVFZSA-N 1 2 476.602 4.633 50 30 JJEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2C[C@H](C)C[C@H](C)C2)C1=O ZINC000013680686 555573241 /nfs/dbraw/zinc/57/32/41/555573241.db2.gz IRLHZHXSGBQTOF-BHJNQLFSSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2C[C@H](C)C[C@H](C)C2)C1=O ZINC000013680686 555573245 /nfs/dbraw/zinc/57/32/45/555573245.db2.gz IRLHZHXSGBQTOF-BHJNQLFSSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023434313 556057421 /nfs/dbraw/zinc/05/74/21/556057421.db2.gz WBVMLKABFXVCQO-MHZLTWQESA-N 1 2 491.538 4.561 50 30 JJEALO C#CC[NH+]1CCN(Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=S)CC1 ZINC000024974257 556166579 /nfs/dbraw/zinc/16/65/79/556166579.db2.gz BDSZHMCSYPQQJP-UHFFFAOYSA-N 1 2 458.418 4.585 50 30 JJEALO COc1ccc(C[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000018156931 556295726 /nfs/dbraw/zinc/29/57/26/556295726.db2.gz LLOZQNLJJFFGHV-JOCHJYFZSA-N 1 2 463.534 4.677 50 30 JJEALO CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CC[NH+](Cc4ccccc4C#N)CC3)nn21 ZINC000064746798 569625902 /nfs/dbraw/zinc/62/59/02/569625902.db2.gz RMDDVHAMYCSETJ-UHFFFAOYSA-N 1 2 471.634 4.862 50 30 JJEALO N#Cc1cccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)c1 ZINC000034755801 569656233 /nfs/dbraw/zinc/65/62/33/569656233.db2.gz RSXQYFVVTHCPMK-UHFFFAOYSA-N 1 2 461.516 4.967 50 30 JJEALO N#Cc1cccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)c1 ZINC000034755801 569656235 /nfs/dbraw/zinc/65/62/35/569656235.db2.gz RSXQYFVVTHCPMK-UHFFFAOYSA-N 1 2 461.516 4.967 50 30 JJEALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2SCCC#N)cc1F ZINC000065453189 569675530 /nfs/dbraw/zinc/67/55/30/569675530.db2.gz YSFKRFFMBDFSGD-UHFFFAOYSA-N 1 2 455.477 4.929 50 30 JJEALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc(C(F)(F)F)ccc2SCCC#N)cc1F ZINC000065453189 569675531 /nfs/dbraw/zinc/67/55/31/569675531.db2.gz YSFKRFFMBDFSGD-UHFFFAOYSA-N 1 2 455.477 4.929 50 30 JJEALO O=c1nc(N2CCCCC2)ccn1C(/[NH+]=C(\c1ccccc1)N1CCCCC1)=C(Cl)Cl ZINC000095531848 569725361 /nfs/dbraw/zinc/72/53/61/569725361.db2.gz MOBCSSHMLJPDJS-SZXQPVLSSA-N 1 2 460.409 4.728 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096793157 569743035 /nfs/dbraw/zinc/74/30/35/569743035.db2.gz JXOKECBCHXSVEU-QHCPKHFHSA-N 1 2 495.963 4.612 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096793157 569743036 /nfs/dbraw/zinc/74/30/36/569743036.db2.gz JXOKECBCHXSVEU-QHCPKHFHSA-N 1 2 495.963 4.612 50 30 JJEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097966996 569748023 /nfs/dbraw/zinc/74/80/23/569748023.db2.gz LDCVCJUYQHQLMI-VWLOTQADSA-N 1 2 487.556 4.515 50 30 JJEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097966996 569748024 /nfs/dbraw/zinc/74/80/24/569748024.db2.gz LDCVCJUYQHQLMI-VWLOTQADSA-N 1 2 487.556 4.515 50 30 JJEALO CCCCCCCCCC(=O)NCC[NH+]1CCN(c2nc(Cc3ccc(C)cc3)ns2)CC1 ZINC000098022846 569749684 /nfs/dbraw/zinc/74/96/84/569749684.db2.gz BNHKLGZUERZPAF-UHFFFAOYSA-N 1 2 471.715 4.816 50 30 JJEALO CCC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1)Cc1nnc(-c2ccco2)o1 ZINC000040024621 569814191 /nfs/dbraw/zinc/81/41/91/569814191.db2.gz WHQTUHBHGHPHEX-UHFFFAOYSA-N 1 2 476.512 4.599 50 30 JJEALO CCC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1)Cc1nnc(-c2ccco2)o1 ZINC000040024621 569814192 /nfs/dbraw/zinc/81/41/92/569814192.db2.gz WHQTUHBHGHPHEX-UHFFFAOYSA-N 1 2 476.512 4.599 50 30 JJEALO CCN(CC)C(=O)[C@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc4ccccc4c3)C2=O)C1 ZINC000103682280 569837053 /nfs/dbraw/zinc/83/70/53/569837053.db2.gz CFEXNGVBVNPICR-DQHMDIJASA-N 1 2 468.601 4.845 50 30 JJEALO CCN(CC)C(=O)[C@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc4ccccc4c3)C2=O)C1 ZINC000103682280 569837054 /nfs/dbraw/zinc/83/70/54/569837054.db2.gz CFEXNGVBVNPICR-DQHMDIJASA-N 1 2 468.601 4.845 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)c1C#N ZINC000241588407 570053289 /nfs/dbraw/zinc/05/32/89/570053289.db2.gz PCYHSKLMYFGFPT-KOSHJBKYSA-N 1 2 480.659 4.865 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)c1C#N ZINC000241588407 570053291 /nfs/dbraw/zinc/05/32/91/570053291.db2.gz PCYHSKLMYFGFPT-KOSHJBKYSA-N 1 2 480.659 4.865 50 30 JJEALO CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499862 570101130 /nfs/dbraw/zinc/10/11/30/570101130.db2.gz PXRDIEDWVBDAAX-WWSMABAPSA-N 1 2 455.639 4.709 50 30 JJEALO CCOc1ccc(NC(=O)CSc2nc3c(cc2C#N)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000001471682 194125229 /nfs/dbraw/zinc/12/52/29/194125229.db2.gz FGLMCXJZNIMVKE-UHFFFAOYSA-N 1 2 458.587 4.641 50 30 JJEALO CCOc1ccc(NC(=O)CSc2nc3c(cc2C#N)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000001471682 194125232 /nfs/dbraw/zinc/12/52/32/194125232.db2.gz FGLMCXJZNIMVKE-UHFFFAOYSA-N 1 2 458.587 4.641 50 30 JJEALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 ZINC000012786828 195128730 /nfs/dbraw/zinc/12/87/30/195128730.db2.gz ROAGGXIKBUOYOA-UHFFFAOYSA-N 1 2 480.616 4.898 50 30 JJEALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 ZINC000012786828 195128732 /nfs/dbraw/zinc/12/87/32/195128732.db2.gz ROAGGXIKBUOYOA-UHFFFAOYSA-N 1 2 480.616 4.898 50 30 JJEALO COc1ccc(CCNc2nc(Cl)c(C#N)c3c2C[N@H+](Cc2ccccc2)CC3)cc1OC ZINC000020812952 195228856 /nfs/dbraw/zinc/22/88/56/195228856.db2.gz VOBCHHDGZHFOIH-UHFFFAOYSA-N 1 2 462.981 4.837 50 30 JJEALO COc1ccc(CCNc2nc(Cl)c(C#N)c3c2C[N@@H+](Cc2ccccc2)CC3)cc1OC ZINC000020812952 195228859 /nfs/dbraw/zinc/22/88/59/195228859.db2.gz VOBCHHDGZHFOIH-UHFFFAOYSA-N 1 2 462.981 4.837 50 30 JJEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096309649 130057583 /nfs/dbraw/zinc/05/75/83/130057583.db2.gz WJPRRPKPLASWDU-XMMPIXPASA-N 1 2 487.556 4.578 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000096321723 130064903 /nfs/dbraw/zinc/06/49/03/130064903.db2.gz XIJYOLZALSPMFY-NRFANRHFSA-N 1 2 486.355 4.867 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000096321723 130064906 /nfs/dbraw/zinc/06/49/06/130064906.db2.gz XIJYOLZALSPMFY-NRFANRHFSA-N 1 2 486.355 4.867 50 30 JJEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000102512931 130166200 /nfs/dbraw/zinc/16/62/00/130166200.db2.gz IVSQCNDTPMWTQE-SBXHHDGASA-N 1 2 459.546 4.527 50 30 JJEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000102512931 130166202 /nfs/dbraw/zinc/16/62/02/130166202.db2.gz IVSQCNDTPMWTQE-SBXHHDGASA-N 1 2 459.546 4.527 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000102514536 130168260 /nfs/dbraw/zinc/16/82/60/130168260.db2.gz XZBDBZHRPCMKAI-AYWGPLOBSA-N 1 2 479.964 4.756 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000102514536 130168265 /nfs/dbraw/zinc/16/82/65/130168265.db2.gz XZBDBZHRPCMKAI-AYWGPLOBSA-N 1 2 479.964 4.756 50 30 JJEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102882944 130362805 /nfs/dbraw/zinc/36/28/05/130362805.db2.gz IQDRTXFQNFNXNS-MRJHHRETSA-N 1 2 471.395 4.521 50 30 JJEALO C[NH+](C)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102892888 130375431 /nfs/dbraw/zinc/37/54/31/130375431.db2.gz AYHZSZXMUZDMDY-NPJIAGGLSA-N 1 2 490.987 4.902 50 30 JJEALO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000036309207 518721231 /nfs/dbraw/zinc/72/12/31/518721231.db2.gz CFXCUZZKMOLJSJ-OFVILXPXSA-N 1 2 498.620 4.814 50 30 JJEALO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000036309207 518721234 /nfs/dbraw/zinc/72/12/34/518721234.db2.gz CFXCUZZKMOLJSJ-OFVILXPXSA-N 1 2 498.620 4.814 50 30 JJEALO COc1ccc(/C=C2\Oc3cc(OCC[NH+]4CCN(c5ccc(F)cc5)CC4)ccc3C2=O)cc1 ZINC000011865141 523425542 /nfs/dbraw/zinc/42/55/42/523425542.db2.gz NKQVDFNTGULXDH-IMRQLAEWSA-N 1 2 474.532 4.652 50 30 JJEALO CCc1cc[n+](C2=C(c3c(C)[nH]n(-c4ccc(Cl)cc4)c3=O)C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000016571228 523852998 /nfs/dbraw/zinc/85/29/98/523852998.db2.gz QPIPVNARYZKJDC-UHFFFAOYSA-O 1 2 499.978 4.640 50 30 JJEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000009065632 525783462 /nfs/dbraw/zinc/78/34/62/525783462.db2.gz HKSCNDYSFWTSLI-DEOSSOPVSA-N 1 2 473.573 4.858 50 30 JJEALO Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2c[nH+]c[nH]2)cc1 ZINC000009356382 525793180 /nfs/dbraw/zinc/79/31/80/525793180.db2.gz LNGBQWYZSHIVFW-MUUNZHRXSA-N 1 2 483.616 4.693 50 30 JJEALO Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2c[nH]c[nH+]2)cc1 ZINC000009356382 525793191 /nfs/dbraw/zinc/79/31/91/525793191.db2.gz LNGBQWYZSHIVFW-MUUNZHRXSA-N 1 2 483.616 4.693 50 30 JJEALO N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000009328748 526506121 /nfs/dbraw/zinc/50/61/21/526506121.db2.gz KLXRTCSMAMQGPJ-OPATVPMHSA-N 1 2 494.643 4.521 50 30 JJEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Cl)c1 ZINC000000702983 553762013 /nfs/dbraw/zinc/76/20/13/553762013.db2.gz DHNCBYPCIYMLPO-QFIPXVFZSA-N 1 2 461.905 4.951 50 30 JJEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000000856697 553800490 /nfs/dbraw/zinc/80/04/90/553800490.db2.gz RACDDYMILPUSBX-OAQYLSRUSA-N 1 2 480.362 4.623 50 30 JJEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000000856697 553800493 /nfs/dbraw/zinc/80/04/93/553800493.db2.gz RACDDYMILPUSBX-OAQYLSRUSA-N 1 2 480.362 4.623 50 30 JJEALO C[N@@H+]1CCc2c(sc(/N=C/c3cc(Br)ccc3O)c2C(=O)OC(C)(C)C)C1 ZINC000001820078 553992920 /nfs/dbraw/zinc/99/29/20/553992920.db2.gz CITKIFGYQGCMFI-LSHDLFTRSA-N 1 2 451.386 4.910 50 30 JJEALO C[N@H+]1CCc2c(sc(/N=C/c3cc(Br)ccc3O)c2C(=O)OC(C)(C)C)C1 ZINC000001820078 553992922 /nfs/dbraw/zinc/99/29/22/553992922.db2.gz CITKIFGYQGCMFI-LSHDLFTRSA-N 1 2 451.386 4.910 50 30 JJEALO CC[NH+]=C(Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000008396977 554571914 /nfs/dbraw/zinc/57/19/14/554571914.db2.gz IBHGHKGQHYMBKV-QGZVFWFLSA-N 1 2 452.363 4.664 50 30 JJEALO CCOc1ccc(N2C(=O)C[C@H](SC(Nc3cc(Cl)cc(Cl)c3)=[NH+]C)C2=O)cc1 ZINC000008407933 554577126 /nfs/dbraw/zinc/57/71/26/554577126.db2.gz ZJMNDMQQRDCXIW-KRWDZBQOSA-N 1 2 452.363 4.664 50 30 JJEALO CCOc1cccc(N2C(=O)C[C@H](SC(Nc3ccccc3)=[NH+]Cc3ccc(OC)cc3)C2=O)c1 ZINC000008443409 554593082 /nfs/dbraw/zinc/59/30/82/554593082.db2.gz KOIWQBQFXAHZDK-DEOSSOPVSA-N 1 2 489.597 4.937 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008857687 554754303 /nfs/dbraw/zinc/75/43/03/554754303.db2.gz DTOBWZAQNINARH-VWLOTQADSA-N 1 2 489.572 4.658 50 30 JJEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008857687 554754307 /nfs/dbraw/zinc/75/43/07/554754307.db2.gz DTOBWZAQNINARH-VWLOTQADSA-N 1 2 489.572 4.658 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008857686 554754344 /nfs/dbraw/zinc/75/43/44/554754344.db2.gz DTOBWZAQNINARH-RUZDIDTESA-N 1 2 489.572 4.658 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008857686 554754347 /nfs/dbraw/zinc/75/43/47/554754347.db2.gz DTOBWZAQNINARH-RUZDIDTESA-N 1 2 489.572 4.658 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008997016 554858679 /nfs/dbraw/zinc/85/86/79/554858679.db2.gz ZUIZRKXSGWQGLB-HSZRJFAPSA-N 1 2 479.964 4.992 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008997016 554858683 /nfs/dbraw/zinc/85/86/83/554858683.db2.gz ZUIZRKXSGWQGLB-HSZRJFAPSA-N 1 2 479.964 4.992 50 30 JJEALO Cc1nc(N2CC[NH+](CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000009340273 555108682 /nfs/dbraw/zinc/10/86/82/555108682.db2.gz IFARGZADYWFVCT-UHFFFAOYSA-N 1 2 495.627 4.600 50 30 JJEALO CC[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1Cc1ccccc1)[NH+](C)C ZINC000009375539 555136238 /nfs/dbraw/zinc/13/62/38/555136238.db2.gz IYMRHSYOOLRCOY-FQEVSTJZSA-N 1 2 494.690 4.882 50 30 JJEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000019898588 555534468 /nfs/dbraw/zinc/53/44/68/555534468.db2.gz NPLYUEVLWYUSJT-FQEVSTJZSA-N 1 2 474.319 4.998 50 30 JJEALO COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009847273 555548290 /nfs/dbraw/zinc/54/82/90/555548290.db2.gz ASNMKLCCTRSUQT-OALUTQOASA-N 1 2 490.633 4.814 50 30 JJEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020064587 555624865 /nfs/dbraw/zinc/62/48/65/555624865.db2.gz KDLCONYZHWXLJI-DEOSSOPVSA-N 1 2 497.035 4.938 50 30 JJEALO C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022929777 555982437 /nfs/dbraw/zinc/98/24/37/555982437.db2.gz PWUNCQXOEGVZRH-QGZVFWFLSA-N 1 2 496.961 4.612 50 30 JJEALO C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022929777 555982439 /nfs/dbraw/zinc/98/24/39/555982439.db2.gz PWUNCQXOEGVZRH-QGZVFWFLSA-N 1 2 496.961 4.612 50 30 JJEALO C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022929781 555982480 /nfs/dbraw/zinc/98/24/80/555982480.db2.gz PWUNCQXOEGVZRH-KRWDZBQOSA-N 1 2 496.961 4.612 50 30 JJEALO C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022929781 555982482 /nfs/dbraw/zinc/98/24/82/555982482.db2.gz PWUNCQXOEGVZRH-KRWDZBQOSA-N 1 2 496.961 4.612 50 30 JJEALO Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)C[N@H+]2CC=C(c3c[nH]c4ncccc34)CC2)c1C#N ZINC000012532733 556003939 /nfs/dbraw/zinc/00/39/39/556003939.db2.gz NAGMTXHBXPDXIN-UHFFFAOYSA-N 1 2 468.536 4.709 50 30 JJEALO Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)C[N@@H+]2CC=C(c3c[nH]c4ncccc34)CC2)c1C#N ZINC000012532733 556003941 /nfs/dbraw/zinc/00/39/41/556003941.db2.gz NAGMTXHBXPDXIN-UHFFFAOYSA-N 1 2 468.536 4.709 50 30 JJEALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000012999885 556192606 /nfs/dbraw/zinc/19/26/06/556192606.db2.gz MXBVZXRXCFYPEG-SANMLTNESA-N 1 2 461.949 4.815 50 30 JJEALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000012999885 556192610 /nfs/dbraw/zinc/19/26/10/556192610.db2.gz MXBVZXRXCFYPEG-SANMLTNESA-N 1 2 461.949 4.815 50 30 JJEALO C[NH+]=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018098559 556287291 /nfs/dbraw/zinc/28/72/91/556287291.db2.gz PAAGLSKWRCSFAC-MRXNPFEDSA-N 1 2 471.888 4.640 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000013115103 556321804 /nfs/dbraw/zinc/32/18/04/556321804.db2.gz QDSQHODCDGIAAM-WIYYLYMNSA-N 1 2 463.607 4.541 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000013115103 556321807 /nfs/dbraw/zinc/32/18/07/556321807.db2.gz QDSQHODCDGIAAM-WIYYLYMNSA-N 1 2 463.607 4.541 50 30 JJEALO COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1C[N@H+](Cc1cccc(C#N)c1)CC2 ZINC000034755897 569656250 /nfs/dbraw/zinc/65/62/50/569656250.db2.gz KEUMRVRPFIJZCG-UHFFFAOYSA-N 1 2 469.589 4.944 50 30 JJEALO COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1C[N@@H+](Cc1cccc(C#N)c1)CC2 ZINC000034755897 569656252 /nfs/dbraw/zinc/65/62/52/569656252.db2.gz KEUMRVRPFIJZCG-UHFFFAOYSA-N 1 2 469.589 4.944 50 30 JJEALO Cc1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000035671848 569706353 /nfs/dbraw/zinc/70/63/53/569706353.db2.gz YVVRSGZWGASALN-JOCHJYFZSA-N 1 2 452.942 4.573 50 30 JJEALO CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC[NH+]3CCOCC3)n2)cc1 ZINC000082087323 569708167 /nfs/dbraw/zinc/70/81/67/569708167.db2.gz VBBPHSNMXOZDFY-UHFFFAOYSA-N 1 2 451.514 4.852 50 30 JJEALO COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000095364952 569722871 /nfs/dbraw/zinc/72/28/71/569722871.db2.gz SMWKSHJKPACEHW-HSZRJFAPSA-N 1 2 459.571 4.580 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097969683 569748256 /nfs/dbraw/zinc/74/82/56/569748256.db2.gz VOVIVTABCNVSQX-QHCPKHFHSA-N 1 2 495.963 4.612 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097969683 569748257 /nfs/dbraw/zinc/74/82/57/569748257.db2.gz VOVIVTABCNVSQX-QHCPKHFHSA-N 1 2 495.963 4.612 50 30 JJEALO COc1ccc(C[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000100566683 569764881 /nfs/dbraw/zinc/76/48/81/569764881.db2.gz MHVKDGXLRSNZBO-QHCPKHFHSA-N 1 2 475.570 4.546 50 30 JJEALO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346177 569769074 /nfs/dbraw/zinc/76/90/74/569769074.db2.gz JBJUUTPNXOLXBN-VWLOTQADSA-N 1 2 485.584 4.887 50 30 JJEALO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346177 569769075 /nfs/dbraw/zinc/76/90/75/569769075.db2.gz JBJUUTPNXOLXBN-VWLOTQADSA-N 1 2 485.584 4.887 50 30 JJEALO C[N@@H+]1CCc2c(C#N)c(/N=C/c3cc(Br)cc(Br)c3O)sc2C1 ZINC000102411702 569812875 /nfs/dbraw/zinc/81/28/75/569812875.db2.gz OAGWBPQHGLORGP-IFRROFPPSA-N 1 2 455.175 4.589 50 30 JJEALO C[N@H+]1CCc2c(C#N)c(/N=C/c3cc(Br)cc(Br)c3O)sc2C1 ZINC000102411702 569812876 /nfs/dbraw/zinc/81/28/76/569812876.db2.gz OAGWBPQHGLORGP-IFRROFPPSA-N 1 2 455.175 4.589 50 30 JJEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101293953 569789897 /nfs/dbraw/zinc/78/98/97/569789897.db2.gz KVHUSIKXDNNIMX-AYWGPLOBSA-N 1 2 477.948 4.613 50 30 JJEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101293953 569789898 /nfs/dbraw/zinc/78/98/98/569789898.db2.gz KVHUSIKXDNNIMX-AYWGPLOBSA-N 1 2 477.948 4.613 50 30 JJEALO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000248236051 570076501 /nfs/dbraw/zinc/07/65/01/570076501.db2.gz CFXCUZZKMOLJSJ-PXDATVDWSA-N 1 2 498.620 4.814 50 30 JJEALO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000248236051 570076502 /nfs/dbraw/zinc/07/65/02/570076502.db2.gz CFXCUZZKMOLJSJ-PXDATVDWSA-N 1 2 498.620 4.814 50 30 JJEALO CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH+]c[nH]5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000252679751 570094302 /nfs/dbraw/zinc/09/43/02/570094302.db2.gz QNQACIGXQHKRNE-RBZOMFCXSA-N 1 2 480.653 4.609 50 30 JJEALO CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000252679751 570094304 /nfs/dbraw/zinc/09/43/04/570094304.db2.gz QNQACIGXQHKRNE-RBZOMFCXSA-N 1 2 480.653 4.609 50 30 JJEALO COc1cc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)ccc1OCc1ccc(Cl)cc1 ZINC000012600230 195045600 /nfs/dbraw/zinc/04/56/00/195045600.db2.gz HQCUFYWFQTZOMT-UHFFFAOYSA-N 1 2 475.976 4.757 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102520595 130172974 /nfs/dbraw/zinc/17/29/74/130172974.db2.gz KTPRJOLRYDOCAS-AYWGPLOBSA-N 1 2 479.964 4.837 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102520595 130172978 /nfs/dbraw/zinc/17/29/78/130172978.db2.gz KTPRJOLRYDOCAS-AYWGPLOBSA-N 1 2 479.964 4.837 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009270784 519839270 /nfs/dbraw/zinc/83/92/70/519839270.db2.gz XKTGRSWUFXAVNW-CJJGVWJISA-N 1 2 488.584 4.700 50 30 JJEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)cc1C ZINC000009068038 520857344 /nfs/dbraw/zinc/85/73/44/520857344.db2.gz ZDZJWYHADFNNBB-XMMPIXPASA-N 1 2 498.645 4.536 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)cc2)cc1Cl ZINC000009308862 520876882 /nfs/dbraw/zinc/87/68/82/520876882.db2.gz QAQHDSSPSVAEMP-QHCPKHFHSA-N 1 2 495.963 4.612 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)cc2)cc1Cl ZINC000009308862 520876890 /nfs/dbraw/zinc/87/68/90/520876890.db2.gz QAQHDSSPSVAEMP-QHCPKHFHSA-N 1 2 495.963 4.612 50 30 JJEALO CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)CC1 ZINC000020647476 521023612 /nfs/dbraw/zinc/02/36/12/521023612.db2.gz CMPUVCNEPHAFAI-FBHDLOMBSA-N 1 2 486.362 4.869 50 30 JJEALO COc1cc(C[N@H+](C)Cc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)ccc1OC(F)F ZINC000021841907 522354416 /nfs/dbraw/zinc/35/44/16/522354416.db2.gz HTIFJHQNYXOXMK-UHFFFAOYSA-N 1 2 496.539 4.891 50 30 JJEALO COc1cc(C[N@@H+](C)Cc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)ccc1OC(F)F ZINC000021841907 522354425 /nfs/dbraw/zinc/35/44/25/522354425.db2.gz HTIFJHQNYXOXMK-UHFFFAOYSA-N 1 2 496.539 4.891 50 30 JJEALO COc1cc2c(cc1OC)[C@H](CC#N)[N@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]13)CC2 ZINC000020755656 523045789 /nfs/dbraw/zinc/04/57/89/523045789.db2.gz BLVNXMPBYFIFNR-LCGXDBNVSA-N 1 2 464.606 4.831 50 30 biogenic JJEALO COc1cc2c(cc1OC)[C@H](CC#N)[N@@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]13)CC2 ZINC000020755656 523045800 /nfs/dbraw/zinc/04/58/00/523045800.db2.gz BLVNXMPBYFIFNR-LCGXDBNVSA-N 1 2 464.606 4.831 50 30 biogenic JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000009462436 523554645 /nfs/dbraw/zinc/55/46/45/523554645.db2.gz GSBPDXLXVXUGFL-NRFANRHFSA-N 1 2 486.355 4.867 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000009462436 523554652 /nfs/dbraw/zinc/55/46/52/523554652.db2.gz GSBPDXLXVXUGFL-NRFANRHFSA-N 1 2 486.355 4.867 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000009462435 523558119 /nfs/dbraw/zinc/55/81/19/523558119.db2.gz GSBPDXLXVXUGFL-OAQYLSRUSA-N 1 2 486.355 4.867 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000009462435 523558126 /nfs/dbraw/zinc/55/81/26/523558126.db2.gz GSBPDXLXVXUGFL-OAQYLSRUSA-N 1 2 486.355 4.867 50 30 JJEALO [NH2+]=C(CSc1ccc(C(F)(F)F)cn1)NOC(=O)c1ncc(C(F)(F)F)cc1Cl ZINC000003126424 526816053 /nfs/dbraw/zinc/81/60/53/526816053.db2.gz GPCCGZHHIFPPCP-UHFFFAOYSA-N 1 2 458.771 4.599 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102506161 536565004 /nfs/dbraw/zinc/56/50/04/536565004.db2.gz UEKHLSYICLUMBV-JBCNATCCSA-N 1 2 486.355 4.711 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102506161 536565011 /nfs/dbraw/zinc/56/50/11/536565011.db2.gz UEKHLSYICLUMBV-JBCNATCCSA-N 1 2 486.355 4.711 50 30 JJEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000000702952 553761688 /nfs/dbraw/zinc/76/16/88/553761688.db2.gz RITSMTDGEOOJLT-JOCHJYFZSA-N 1 2 461.905 4.951 50 30 JJEALO CCc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001108353 553908648 /nfs/dbraw/zinc/90/86/48/553908648.db2.gz RPDUHHKYEGGYGE-DEOSSOPVSA-N 1 2 455.514 4.860 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008892630 554780952 /nfs/dbraw/zinc/78/09/52/554780952.db2.gz KOIVAFPSVKPMII-RUZDIDTESA-N 1 2 489.572 4.739 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008892630 554780954 /nfs/dbraw/zinc/78/09/54/554780954.db2.gz KOIVAFPSVKPMII-RUZDIDTESA-N 1 2 489.572 4.739 50 30 JJEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019997280 555577527 /nfs/dbraw/zinc/57/75/27/555577527.db2.gz VQHWIFWNELUCHP-DEOSSOPVSA-N 1 2 483.008 4.764 50 30 JJEALO C[NH+]1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)CC1 ZINC000020230611 555721094 /nfs/dbraw/zinc/72/10/94/555721094.db2.gz JQRYASQAOAMMHO-UHFFFAOYSA-N 1 2 469.035 4.868 50 30 JJEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)c1C#N ZINC000015029724 555865039 /nfs/dbraw/zinc/86/50/39/555865039.db2.gz NZTLIAAMWQYWSC-QFIPXVFZSA-N 1 2 462.619 4.706 50 30 JJEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)c1C#N ZINC000015029724 555865041 /nfs/dbraw/zinc/86/50/41/555865041.db2.gz NZTLIAAMWQYWSC-QFIPXVFZSA-N 1 2 462.619 4.706 50 30 JJEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(F)c(F)c4)cc3F)n2)CC1 ZINC000034723050 569652538 /nfs/dbraw/zinc/65/25/38/569652538.db2.gz SYGALPWIAQPSDN-UHFFFAOYSA-N 1 2 473.520 4.750 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1C#N ZINC000035392628 569687136 /nfs/dbraw/zinc/68/71/36/569687136.db2.gz ATYXCMREPGKDCE-LVXARBLLSA-N 1 2 474.630 4.803 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1C#N ZINC000035392628 569687137 /nfs/dbraw/zinc/68/71/37/569687137.db2.gz ATYXCMREPGKDCE-LVXARBLLSA-N 1 2 474.630 4.803 50 30 JJEALO COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000035446303 569695973 /nfs/dbraw/zinc/69/59/73/569695973.db2.gz ICNDVUYJPRJNBU-UHFFFAOYSA-N 1 2 486.616 4.596 50 30 JJEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000095481567 569724704 /nfs/dbraw/zinc/72/47/04/569724704.db2.gz HKSCNDYSFWTSLI-XMMPIXPASA-N 1 2 473.573 4.858 50 30 JJEALO O=C1C[C@H](SC(Nc2ccc(F)cc2)=[NH+]CCc2ccccc2)C(=O)N1c1ccc(F)cc1 ZINC000095531865 569725485 /nfs/dbraw/zinc/72/54/85/569725485.db2.gz OZHHCLZVMNJSDL-QFIPXVFZSA-N 1 2 465.525 4.850 50 30 JJEALO CC(=O)c1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(F)cc3)=[NH+]CCc3ccccc3)C2=O)cc1 ZINC000095531863 569725521 /nfs/dbraw/zinc/72/55/21/569725521.db2.gz KWGATSVZTIKQDD-XMMPIXPASA-N 1 2 489.572 4.913 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2OC)cc1Cl ZINC000096101640 569732699 /nfs/dbraw/zinc/73/26/99/569732699.db2.gz TUKUFCPBAVXAMR-QHCPKHFHSA-N 1 2 495.963 4.612 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)c1C#N ZINC000036441066 569775861 /nfs/dbraw/zinc/77/58/61/569775861.db2.gz PCYHSKLMYFGFPT-MHECFPHRSA-N 1 2 480.659 4.865 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)c1C#N ZINC000036441066 569775862 /nfs/dbraw/zinc/77/58/62/569775862.db2.gz PCYHSKLMYFGFPT-MHECFPHRSA-N 1 2 480.659 4.865 50 30 JJEALO N#Cc1ccc(C[N@@H+](CC(=O)Nc2ccccc2I)Cc2cccc(F)c2)cc1 ZINC000040158292 569821948 /nfs/dbraw/zinc/82/19/48/569821948.db2.gz NAUZXICOPMGKQM-UHFFFAOYSA-N 1 2 499.327 4.943 50 30 JJEALO N#Cc1ccc(C[N@H+](CC(=O)Nc2ccccc2I)Cc2cccc(F)c2)cc1 ZINC000040158292 569821949 /nfs/dbraw/zinc/82/19/49/569821949.db2.gz NAUZXICOPMGKQM-UHFFFAOYSA-N 1 2 499.327 4.943 50 30 JJEALO CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(C[NH+]2CCC(C)CC2)C1=O ZINC000102784856 569823964 /nfs/dbraw/zinc/82/39/64/569823964.db2.gz YKKKRTDIUXKHHF-COOPMVRXSA-N 1 2 463.651 4.538 50 30 JJEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102933304 569828980 /nfs/dbraw/zinc/82/89/80/569828980.db2.gz UFPZKZASTGQZFL-SBXHHDGASA-N 1 2 473.573 4.701 50 30 JJEALO COc1cc2c(cc1OC)[C@@H](CC#N)[N@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2 ZINC000217496325 569880147 /nfs/dbraw/zinc/88/01/47/569880147.db2.gz BLVNXMPBYFIFNR-CFEXSODHSA-N 1 2 464.606 4.831 50 30 JJEALO COc1cc2c(cc1OC)[C@@H](CC#N)[N@@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2 ZINC000217496325 569880148 /nfs/dbraw/zinc/88/01/48/569880148.db2.gz BLVNXMPBYFIFNR-CFEXSODHSA-N 1 2 464.606 4.831 50 30 JJEALO CC[C@@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1Cc1ccccc1)[NH+](C)C ZINC000003349116 194295049 /nfs/dbraw/zinc/29/50/49/194295049.db2.gz YRHAWNFFXHIPEM-FQEVSTJZSA-N 1 2 469.014 4.595 50 30 JJEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[NH+]1CCC(C(=O)Nc2ccccc2)CC1 ZINC000009605675 194808112 /nfs/dbraw/zinc/80/81/12/194808112.db2.gz VJIQUTKPYOJNMW-QGZVFWFLSA-N 1 2 450.608 4.566 50 30 JJEALO C[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009781569 194960291 /nfs/dbraw/zinc/96/02/91/194960291.db2.gz OSQJTJSYFRDCOK-OAHLLOKOSA-N 1 2 498.653 4.962 50 30 JJEALO N#Cc1c(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)sc2c1CCCCC2 ZINC000020806525 195228723 /nfs/dbraw/zinc/22/87/23/195228723.db2.gz YEYYCHSEYGDNTQ-FQEVSTJZSA-N 1 2 451.592 4.826 50 30 JJEALO N#Cc1c(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)sc2c1CCCCC2 ZINC000020806525 195228725 /nfs/dbraw/zinc/22/87/25/195228725.db2.gz YEYYCHSEYGDNTQ-FQEVSTJZSA-N 1 2 451.592 4.826 50 30 JJEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374177 130124095 /nfs/dbraw/zinc/12/40/95/130124095.db2.gz GHSZROCWFZODJL-AYWGPLOBSA-N 1 2 479.964 4.836 50 30 JJEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374177 130124099 /nfs/dbraw/zinc/12/40/99/130124099.db2.gz GHSZROCWFZODJL-AYWGPLOBSA-N 1 2 479.964 4.836 50 30 JJEALO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304735 518305529 /nfs/dbraw/zinc/30/55/29/518305529.db2.gz VSOSVSUTBLAPBG-VWLOTQADSA-N 1 2 485.584 4.887 50 30 JJEALO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304735 518305530 /nfs/dbraw/zinc/30/55/30/518305530.db2.gz VSOSVSUTBLAPBG-VWLOTQADSA-N 1 2 485.584 4.887 50 30 JJEALO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000036309452 518713641 /nfs/dbraw/zinc/71/36/41/518713641.db2.gz CXZBPNSGWJQAAN-GJZUVCINSA-N 1 2 494.657 4.984 50 30 JJEALO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000036309452 518713650 /nfs/dbraw/zinc/71/36/50/518713650.db2.gz CXZBPNSGWJQAAN-GJZUVCINSA-N 1 2 494.657 4.984 50 30 JJEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009041780 519050436 /nfs/dbraw/zinc/05/04/36/519050436.db2.gz WTVFEBCUBVLXKU-NXLSWJSLSA-N 1 2 497.035 4.782 50 30 JJEALO CC[C@@H](c1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000009613378 523130496 /nfs/dbraw/zinc/13/04/96/523130496.db2.gz JOZVMQDOGMTPBL-QHCPKHFHSA-N 1 2 476.650 4.687 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006015187 523556758 /nfs/dbraw/zinc/55/67/58/523556758.db2.gz AMDXDQBDSHCQKE-DEOSSOPVSA-N 1 2 459.546 4.684 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006015187 523556764 /nfs/dbraw/zinc/55/67/64/523556764.db2.gz AMDXDQBDSHCQKE-DEOSSOPVSA-N 1 2 459.546 4.684 50 30 JJEALO Cc1cc(O)c(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000041585245 525315764 /nfs/dbraw/zinc/31/57/64/525315764.db2.gz NLABYKRLQXLEFL-QRVIBDJDSA-N 1 2 461.949 4.687 50 30 JJEALO Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2c[nH+]c[nH]2)cc1 ZINC000009356383 525985858 /nfs/dbraw/zinc/98/58/58/525985858.db2.gz LNGBQWYZSHIVFW-NDEPHWFRSA-N 1 2 483.616 4.693 50 30 JJEALO Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2c[nH]c[nH+]2)cc1 ZINC000009356383 525985866 /nfs/dbraw/zinc/98/58/66/525985866.db2.gz LNGBQWYZSHIVFW-NDEPHWFRSA-N 1 2 483.616 4.693 50 30 JJEALO C[C@H](c1nnc(SCC(=O)N(CC#N)c2ccccc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009126180 526187256 /nfs/dbraw/zinc/18/72/56/526187256.db2.gz LHWPSWKJYSUQRB-LJQANCHMSA-N 1 2 478.597 4.602 50 30 JJEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000096309650 535122814 /nfs/dbraw/zinc/12/28/14/535122814.db2.gz WJPRRPKPLASWDU-DEOSSOPVSA-N 1 2 487.556 4.578 50 30 JJEALO COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009781542 555501917 /nfs/dbraw/zinc/50/19/17/555501917.db2.gz ASNMKLCCTRSUQT-RTBURBONSA-N 1 2 490.633 4.814 50 30 JJEALO CCC(C#CC[NH+]1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1)(CC)OCCC#N ZINC000013690968 555585168 /nfs/dbraw/zinc/58/51/68/555585168.db2.gz SMPUHDYRODCLQX-UHFFFAOYSA-N 1 2 456.590 4.981 50 30 JJEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000022655648 555941218 /nfs/dbraw/zinc/94/12/18/555941218.db2.gz CFLCEGRJDJMUIV-HHHXNRCGSA-N 1 2 461.606 4.549 50 30 JJEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023431224 556056026 /nfs/dbraw/zinc/05/60/26/556056026.db2.gz JNTIWVPOPWTFBZ-MHZLTWQESA-N 1 2 490.003 4.936 50 30 JJEALO N#CCn1c(C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O ZINC000023982572 556110044 /nfs/dbraw/zinc/11/00/44/556110044.db2.gz QCXNSCKTMLYPPR-LJQANCHMSA-N 1 2 476.627 4.891 50 30 JJEALO N#CCn1c(C[N@H+](Cc2cccs2)C[C@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O ZINC000023982572 556110046 /nfs/dbraw/zinc/11/00/46/556110046.db2.gz QCXNSCKTMLYPPR-LJQANCHMSA-N 1 2 476.627 4.891 50 30 JJEALO N#Cc1ccc(CSc2ccccc2C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023989937 556114123 /nfs/dbraw/zinc/11/41/23/556114123.db2.gz GOTIGLJSNZOYLR-UHFFFAOYSA-N 1 2 471.582 4.537 50 30 JJEALO N#CCn1c(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000057332271 569598892 /nfs/dbraw/zinc/59/88/92/569598892.db2.gz QHVSODAZGFRBCM-OAQYLSRUSA-N 1 2 484.581 4.757 50 30 JJEALO N#CCn1c(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000057332271 569598894 /nfs/dbraw/zinc/59/88/94/569598894.db2.gz QHVSODAZGFRBCM-OAQYLSRUSA-N 1 2 484.581 4.757 50 30 JJEALO COc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2cccc(C#N)c2)CC3)c1 ZINC000034755843 569656271 /nfs/dbraw/zinc/65/62/71/569656271.db2.gz CDMBHSRTBNENDD-UHFFFAOYSA-N 1 2 455.562 4.698 50 30 JJEALO COc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2cccc(C#N)c2)CC3)c1 ZINC000034755843 569656273 /nfs/dbraw/zinc/65/62/73/569656273.db2.gz CDMBHSRTBNENDD-UHFFFAOYSA-N 1 2 455.562 4.698 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000095532318 569725514 /nfs/dbraw/zinc/72/55/14/569725514.db2.gz PZCROHBLMVQSNO-OAQYLSRUSA-N 1 2 486.355 4.867 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000095532318 569725515 /nfs/dbraw/zinc/72/55/15/569725515.db2.gz PZCROHBLMVQSNO-OAQYLSRUSA-N 1 2 486.355 4.867 50 30 JJEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000095875809 569729236 /nfs/dbraw/zinc/72/92/36/569729236.db2.gz KMMKCGVFCCZHFH-VWLOTQADSA-N 1 2 471.557 4.679 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000095875809 569729238 /nfs/dbraw/zinc/72/92/38/569729238.db2.gz KMMKCGVFCCZHFH-VWLOTQADSA-N 1 2 471.557 4.679 50 30 JJEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097966997 569748082 /nfs/dbraw/zinc/74/80/82/569748082.db2.gz LDCVCJUYQHQLMI-RUZDIDTESA-N 1 2 487.556 4.515 50 30 JJEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097966997 569748084 /nfs/dbraw/zinc/74/80/84/569748084.db2.gz LDCVCJUYQHQLMI-RUZDIDTESA-N 1 2 487.556 4.515 50 30 JJEALO CCN(CC)C(=O)[C@@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc4ccccc4c3)C2=O)C1 ZINC000103682274 569837032 /nfs/dbraw/zinc/83/70/32/569837032.db2.gz CFEXNGVBVNPICR-JVEWKGNHSA-N 1 2 468.601 4.845 50 30 JJEALO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc4ccccc4c3)C2=O)C1 ZINC000103682274 569837033 /nfs/dbraw/zinc/83/70/33/569837033.db2.gz CFEXNGVBVNPICR-JVEWKGNHSA-N 1 2 468.601 4.845 50 30 JJEALO CC[C@@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049625220 569849736 /nfs/dbraw/zinc/84/97/36/569849736.db2.gz FWWGAEHCRFPKBR-MSGLPKEPSA-N 1 2 469.589 4.619 50 30 JJEALO Cc1ccsc1/C=C/C1=Cc2c(C#N)c(NC(=O)C[NH+]3CCC(C(N)=O)CC3)sc2C(C)(C)C1 ZINC000009219018 194604383 /nfs/dbraw/zinc/60/43/83/194604383.db2.gz RMTFQTWLFHRINL-SNAWJCMRSA-N 1 2 494.686 4.904 50 30 JJEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)cc1 ZINC000012645316 195073947 /nfs/dbraw/zinc/07/39/47/195073947.db2.gz UDCGRBKWGLEJDQ-QFIPXVFZSA-N 1 2 478.618 4.656 50 30 JJEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)cc1 ZINC000012645316 195073949 /nfs/dbraw/zinc/07/39/49/195073949.db2.gz UDCGRBKWGLEJDQ-QFIPXVFZSA-N 1 2 478.618 4.656 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)c1C#N ZINC000012680164 195083792 /nfs/dbraw/zinc/08/37/92/195083792.db2.gz PCYHSKLMYFGFPT-HOYKHHGWSA-N 1 2 480.659 4.865 50 30 JJEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)c1C#N ZINC000012680164 195083795 /nfs/dbraw/zinc/08/37/95/195083795.db2.gz PCYHSKLMYFGFPT-HOYKHHGWSA-N 1 2 480.659 4.865 50 30 JJEALO N#Cc1c(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)sc2c1CCCCC2 ZINC000020806521 195228657 /nfs/dbraw/zinc/22/86/57/195228657.db2.gz YEYYCHSEYGDNTQ-HXUWFJFHSA-N 1 2 451.592 4.826 50 30 JJEALO N#Cc1c(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)sc2c1CCCCC2 ZINC000020806521 195228660 /nfs/dbraw/zinc/22/86/60/195228660.db2.gz YEYYCHSEYGDNTQ-HXUWFJFHSA-N 1 2 451.592 4.826 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)cc1Cl ZINC000102509273 130163483 /nfs/dbraw/zinc/16/34/83/130163483.db2.gz CTGQUBBSQAUENQ-YDJIHCHBSA-N 1 2 471.966 4.509 50 30 JJEALO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccco3)cc2)c1 ZINC000102701369 130247088 /nfs/dbraw/zinc/24/70/88/130247088.db2.gz ZXFDARCGZGJXNP-CJJGVWJISA-N 1 2 497.551 4.876 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000102860818 130332079 /nfs/dbraw/zinc/33/20/79/130332079.db2.gz LRVVKHCXFIHJHK-IUKMQXEJSA-N 1 2 489.572 4.583 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000102860818 130332086 /nfs/dbraw/zinc/33/20/86/130332086.db2.gz LRVVKHCXFIHJHK-IUKMQXEJSA-N 1 2 489.572 4.583 50 30 JJEALO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000036309208 518713513 /nfs/dbraw/zinc/71/35/13/518713513.db2.gz CFXCUZZKMOLJSJ-BWKNWUBXSA-N 1 2 498.620 4.814 50 30 JJEALO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000036309208 518713522 /nfs/dbraw/zinc/71/35/22/518713522.db2.gz CFXCUZZKMOLJSJ-BWKNWUBXSA-N 1 2 498.620 4.814 50 30 JJEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009424085 519021194 /nfs/dbraw/zinc/02/11/94/519021194.db2.gz BUXKLADQUAHPTJ-HSZRJFAPSA-N 1 2 477.948 4.770 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009424085 519021201 /nfs/dbraw/zinc/02/12/01/519021201.db2.gz BUXKLADQUAHPTJ-HSZRJFAPSA-N 1 2 477.948 4.770 50 30 JJEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009043203 520469584 /nfs/dbraw/zinc/46/95/84/520469584.db2.gz PUEUOGSFYXPSBJ-VWLOTQADSA-N 1 2 489.572 4.739 50 30 JJEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009043203 520469591 /nfs/dbraw/zinc/46/95/91/520469591.db2.gz PUEUOGSFYXPSBJ-VWLOTQADSA-N 1 2 489.572 4.739 50 30 JJEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 ZINC000009008342 520649063 /nfs/dbraw/zinc/64/90/63/520649063.db2.gz YZYXDEMFBFSAOP-JBCNATCCSA-N 1 2 471.395 4.521 50 30 JJEALO CCOc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000015729125 520874437 /nfs/dbraw/zinc/87/44/37/520874437.db2.gz URLXXWHEBSEDRY-UHFFFAOYSA-N 1 2 474.580 4.959 50 30 JJEALO COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2C[NH+]2C[C@@H](C)C[C@H](C)C2)C1=O ZINC000020649485 522818912 /nfs/dbraw/zinc/81/89/12/522818912.db2.gz IRLHZHXSGBQTOF-PGVWDIOUSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c(OC)c1OC ZINC000020610683 523421038 /nfs/dbraw/zinc/42/10/38/523421038.db2.gz VPQPGJTXWKINJI-DBYZZWJSSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000016677642 523942591 /nfs/dbraw/zinc/94/25/91/523942591.db2.gz MQJPAKZGCGOHMP-QHCPKHFHSA-N 1 2 477.561 4.719 50 30 JJEALO COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000016677674 523942772 /nfs/dbraw/zinc/94/27/72/523942772.db2.gz KOWQGHSYHCXWNJ-DEOSSOPVSA-N 1 2 489.597 4.589 50 30 JJEALO COc1ccc(NC(=[NH+]CCc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000015659970 524377021 /nfs/dbraw/zinc/37/70/21/524377021.db2.gz BAHMQSJQFHYUAE-XMMPIXPASA-N 1 2 489.597 4.780 50 30 JJEALO COc1ccccc1NC(=NC(=O)c1ccc(C)cc1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000015729073 524532188 /nfs/dbraw/zinc/53/21/88/524532188.db2.gz HNRWTLXPFNDCHE-UHFFFAOYSA-N 1 2 460.553 4.569 50 30 JJEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312211 524976973 /nfs/dbraw/zinc/97/69/73/524976973.db2.gz ZXROLLMNOPGWIP-QMHKHESXSA-N 1 2 477.948 4.529 50 30 JJEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312211 524976981 /nfs/dbraw/zinc/97/69/81/524976981.db2.gz ZXROLLMNOPGWIP-QMHKHESXSA-N 1 2 477.948 4.529 50 30 JJEALO Cc1c(C)n(C2CCCC2)c(NC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C#N ZINC000014773530 525681249 /nfs/dbraw/zinc/68/12/49/525681249.db2.gz WIXWZZBAGSPLSQ-UHFFFAOYSA-N 1 2 473.543 4.871 50 30 JJEALO Cc1cc[n+](C2=C(c3c(=O)n(-c4cccc(Cl)c4)[nH]c3C(C)C)C(=O)N(CC(C)C)C2=O)cc1C ZINC000016571242 525701138 /nfs/dbraw/zinc/70/11/38/525701138.db2.gz IMFPOKGQGVJHJC-UHFFFAOYSA-O 1 2 494.015 4.652 50 30 JJEALO [NH2+]=C(NOC(=O)C=Cc1csc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000012340323 526803115 /nfs/dbraw/zinc/80/31/15/526803115.db2.gz XOTXVZPTZBPDSB-OWOJBTEDSA-N 1 2 453.320 4.571 50 30 JJEALO Cn1c(SCC(=[NH2+])NOC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012369606 527079953 /nfs/dbraw/zinc/07/99/53/527079953.db2.gz IFOXRCCZAQCDHO-UHFFFAOYSA-N 1 2 457.987 4.654 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000096321731 535696200 /nfs/dbraw/zinc/69/62/00/535696200.db2.gz MHFGCICBZXTNKZ-JOCHJYFZSA-N 1 2 483.927 4.743 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000096321731 535696206 /nfs/dbraw/zinc/69/62/06/535696206.db2.gz MHFGCICBZXTNKZ-JOCHJYFZSA-N 1 2 483.927 4.743 50 30 JJEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)c(C)c1 ZINC000008744199 554647437 /nfs/dbraw/zinc/64/74/37/554647437.db2.gz DXIFDBHDSGFZPZ-XMMPIXPASA-N 1 2 498.645 4.536 50 30 JJEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)c(C)c1 ZINC000008744198 554647452 /nfs/dbraw/zinc/64/74/52/554647452.db2.gz DXIFDBHDSGFZPZ-DEOSSOPVSA-N 1 2 498.645 4.536 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000008827362 554717398 /nfs/dbraw/zinc/71/73/98/554717398.db2.gz NHSGQEZPGRNISL-QHCPKHFHSA-N 1 2 479.964 4.912 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000008827362 554717402 /nfs/dbraw/zinc/71/74/02/554717402.db2.gz NHSGQEZPGRNISL-QHCPKHFHSA-N 1 2 479.964 4.912 50 30 JJEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008859763 554756377 /nfs/dbraw/zinc/75/63/77/554756377.db2.gz IHJVSCYQSJRIOF-VWLOTQADSA-N 1 2 487.556 4.515 50 30 JJEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008859763 554756378 /nfs/dbraw/zinc/75/63/78/554756378.db2.gz IHJVSCYQSJRIOF-VWLOTQADSA-N 1 2 487.556 4.515 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000008860853 554757282 /nfs/dbraw/zinc/75/72/82/554757282.db2.gz QDSQHODCDGIAAM-RXVVDRJESA-N 1 2 463.607 4.541 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000008860853 554757284 /nfs/dbraw/zinc/75/72/84/554757284.db2.gz QDSQHODCDGIAAM-RXVVDRJESA-N 1 2 463.607 4.541 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008903241 554797239 /nfs/dbraw/zinc/79/72/39/554797239.db2.gz OIOITTWZRKTDAO-QHCPKHFHSA-N 1 2 479.964 4.994 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008903241 554797240 /nfs/dbraw/zinc/79/72/40/554797240.db2.gz OIOITTWZRKTDAO-QHCPKHFHSA-N 1 2 479.964 4.994 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008903250 554797248 /nfs/dbraw/zinc/79/72/48/554797248.db2.gz OIOITTWZRKTDAO-HSZRJFAPSA-N 1 2 479.964 4.994 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008903250 554797249 /nfs/dbraw/zinc/79/72/49/554797249.db2.gz OIOITTWZRKTDAO-HSZRJFAPSA-N 1 2 479.964 4.994 50 30 JJEALO N#Cc1c2c(sc1NC(=O)CSc1[nH+]cnc3c1cnn3-c1ccccc1)CCCCC2 ZINC000009125770 554918331 /nfs/dbraw/zinc/91/83/31/554918331.db2.gz SWQHAJWFPGWQPK-UHFFFAOYSA-N 1 2 460.588 4.748 50 30 JJEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023434170 556057356 /nfs/dbraw/zinc/05/73/56/556057356.db2.gz UMKDTRZHGYPAMB-MHZLTWQESA-N 1 2 491.538 4.561 50 30 JJEALO Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000016713796 556154601 /nfs/dbraw/zinc/15/46/01/556154601.db2.gz ZOIDMWYCFNURNH-HSZRJFAPSA-N 1 2 470.997 4.823 50 30 JJEALO N#Cc1ccc(C[NH+]2CCN(Cc3nc(=O)c4sc(-c5ccc(Cl)cc5)cc4[nH]3)CC2)cc1 ZINC000025053289 556175442 /nfs/dbraw/zinc/17/54/42/556175442.db2.gz OYSHHUMCYFZVEQ-UHFFFAOYSA-N 1 2 476.005 4.907 50 30 JJEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Cc3csc(-c4c(Cl)cccc4Cl)n3)CC2)cc1 ZINC000013068394 556264666 /nfs/dbraw/zinc/26/46/66/556264666.db2.gz BXEICVNJVLHSDE-UHFFFAOYSA-N 1 2 471.413 4.875 50 30 JJEALO CC[NH+]=C(Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000017991417 556274764 /nfs/dbraw/zinc/27/47/64/556274764.db2.gz LONNSEVRUFHRQQ-QGZVFWFLSA-N 1 2 452.363 4.664 50 30 JJEALO C[NH+]=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018098556 556287306 /nfs/dbraw/zinc/28/73/06/556287306.db2.gz PAAGLSKWRCSFAC-INIZCTEOSA-N 1 2 471.888 4.640 50 30 JJEALO COc1ccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CC[NH+](Cc3cccc(F)c3)CC2)cc1 ZINC000032946224 556560903 /nfs/dbraw/zinc/56/09/03/556560903.db2.gz FODSGVGBGXGEOY-UHFFFAOYSA-N 1 2 474.580 4.877 50 30 JJEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(F)c(F)c4)c(OC)c3)n2)CC1 ZINC000034717330 569652200 /nfs/dbraw/zinc/65/22/00/569652200.db2.gz MUESLIFHGDTDHB-UHFFFAOYSA-N 1 2 485.556 4.620 50 30 JJEALO C=CC[N@H+]1CCc2c(c(CN(CC3CC3)C(=O)c3c(F)cccc3F)nn2-c2ccccc2OC)C1 ZINC000034762355 569657872 /nfs/dbraw/zinc/65/78/72/569657872.db2.gz ANFVBFWYTXECNM-UHFFFAOYSA-N 1 2 492.570 4.756 50 30 JJEALO C=CC[N@@H+]1CCc2c(c(CN(CC3CC3)C(=O)c3c(F)cccc3F)nn2-c2ccccc2OC)C1 ZINC000034762355 569657873 /nfs/dbraw/zinc/65/78/73/569657873.db2.gz ANFVBFWYTXECNM-UHFFFAOYSA-N 1 2 492.570 4.756 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)c1C#N ZINC000035392630 569687129 /nfs/dbraw/zinc/68/71/29/569687129.db2.gz ATYXCMREPGKDCE-HFZDXXHNSA-N 1 2 474.630 4.803 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)c1C#N ZINC000035392630 569687130 /nfs/dbraw/zinc/68/71/30/569687130.db2.gz ATYXCMREPGKDCE-HFZDXXHNSA-N 1 2 474.630 4.803 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095346146 569722283 /nfs/dbraw/zinc/72/22/83/569722283.db2.gz PITMAVAPCBOBPD-NIYFSFCBSA-N 1 2 485.584 4.999 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095346146 569722284 /nfs/dbraw/zinc/72/22/84/569722284.db2.gz PITMAVAPCBOBPD-NIYFSFCBSA-N 1 2 485.584 4.999 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000095532319 569725464 /nfs/dbraw/zinc/72/54/64/569725464.db2.gz PZCROHBLMVQSNO-NRFANRHFSA-N 1 2 486.355 4.867 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000095532319 569725465 /nfs/dbraw/zinc/72/54/65/569725465.db2.gz PZCROHBLMVQSNO-NRFANRHFSA-N 1 2 486.355 4.867 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097969682 569748199 /nfs/dbraw/zinc/74/81/99/569748199.db2.gz VOVIVTABCNVSQX-HSZRJFAPSA-N 1 2 495.963 4.612 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000097969682 569748201 /nfs/dbraw/zinc/74/82/01/569748201.db2.gz VOVIVTABCNVSQX-HSZRJFAPSA-N 1 2 495.963 4.612 50 30 JJEALO CC[NH+]=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000100092329 569752762 /nfs/dbraw/zinc/75/27/62/569752762.db2.gz PXUVRUXDSOAIRM-INIZCTEOSA-N 1 2 471.888 4.847 50 30 JJEALO CC1(C)CCC[C@](C)(C#CC[N@@H+]2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000103459678 569835250 /nfs/dbraw/zinc/83/52/50/569835250.db2.gz IVXVPTKNSXUVIX-VAVYLYDRSA-N 1 2 456.586 4.623 50 30 JJEALO CC1(C)CCC[C@](C)(C#CC[N@H+]2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000103459678 569835252 /nfs/dbraw/zinc/83/52/52/569835252.db2.gz IVXVPTKNSXUVIX-VAVYLYDRSA-N 1 2 456.586 4.623 50 30 JJEALO CC(C)c1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCC[NH+]2CCOCC2)c1 ZINC000046140735 569845067 /nfs/dbraw/zinc/84/50/67/569845067.db2.gz OFEFSEMPNDBASA-UHFFFAOYSA-N 1 2 450.627 4.638 50 30 JJEALO C=CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000105002749 569849149 /nfs/dbraw/zinc/84/91/49/569849149.db2.gz CXZBPNSGWJQAAN-NVQXNPDNSA-N 1 2 494.657 4.984 50 30 JJEALO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000105002749 569849150 /nfs/dbraw/zinc/84/91/50/569849150.db2.gz CXZBPNSGWJQAAN-NVQXNPDNSA-N 1 2 494.657 4.984 50 30 JJEALO CC[C@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000049625223 569849781 /nfs/dbraw/zinc/84/97/81/569849781.db2.gz FWWGAEHCRFPKBR-UTEMQFSSSA-N 1 2 469.589 4.619 50 30 JJEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000012642427 195071841 /nfs/dbraw/zinc/07/18/41/195071841.db2.gz JYYQGGFJWDEWOC-DEOSSOPVSA-N 1 2 486.572 4.521 50 30 JJEALO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000012642427 195071843 /nfs/dbraw/zinc/07/18/43/195071843.db2.gz JYYQGGFJWDEWOC-DEOSSOPVSA-N 1 2 486.572 4.521 50 30 JJEALO COc1ccccc1C[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)Cc1cccs1 ZINC000012679582 195083635 /nfs/dbraw/zinc/08/36/35/195083635.db2.gz WYYTWEBLJIZSSE-QFIPXVFZSA-N 1 2 492.645 4.867 50 30 JJEALO COc1ccccc1C[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)Cc1cccs1 ZINC000012679582 195083638 /nfs/dbraw/zinc/08/36/38/195083638.db2.gz WYYTWEBLJIZSSE-QFIPXVFZSA-N 1 2 492.645 4.867 50 30 JJEALO C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3[nH+]cnc4c3cnn4-c3ccccc3)sc2C1 ZINC000012791886 195132809 /nfs/dbraw/zinc/13/28/09/195132809.db2.gz VDCLDRQUHLXFTC-CQSZACIVSA-N 1 2 460.588 4.604 50 30 JJEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096295620 130051220 /nfs/dbraw/zinc/05/12/20/130051220.db2.gz TUNJOQOCAIIDGQ-HSZRJFAPSA-N 1 2 477.948 4.770 50 30 JJEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096295620 130051222 /nfs/dbraw/zinc/05/12/22/130051222.db2.gz TUNJOQOCAIIDGQ-HSZRJFAPSA-N 1 2 477.948 4.770 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102492224 130146527 /nfs/dbraw/zinc/14/65/27/130146527.db2.gz SNYCTFLCDXGFOQ-NPJIAGGLSA-N 1 2 489.572 4.583 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102492224 130146531 /nfs/dbraw/zinc/14/65/31/130146531.db2.gz SNYCTFLCDXGFOQ-NPJIAGGLSA-N 1 2 489.572 4.583 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000102507425 130161779 /nfs/dbraw/zinc/16/17/79/130161779.db2.gz SDRYREDSNAITDN-MOBKVPTQSA-N 1 2 483.927 4.586 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000102507425 130161783 /nfs/dbraw/zinc/16/17/83/130161783.db2.gz SDRYREDSNAITDN-MOBKVPTQSA-N 1 2 483.927 4.586 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000102514545 130168178 /nfs/dbraw/zinc/16/81/78/130168178.db2.gz XZBDBZHRPCMKAI-ZHHPLPSFSA-N 1 2 479.964 4.756 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000102514545 130168182 /nfs/dbraw/zinc/16/81/82/130168182.db2.gz XZBDBZHRPCMKAI-ZHHPLPSFSA-N 1 2 479.964 4.756 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102864372 130336053 /nfs/dbraw/zinc/33/60/53/130336053.db2.gz IWNWLZJNQHBPGC-IUKMQXEJSA-N 1 2 489.572 4.581 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102864372 130336064 /nfs/dbraw/zinc/33/60/64/130336064.db2.gz IWNWLZJNQHBPGC-IUKMQXEJSA-N 1 2 489.572 4.581 50 30 JJEALO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304737 518313003 /nfs/dbraw/zinc/31/30/03/518313003.db2.gz VSOSVSUTBLAPBG-RUZDIDTESA-N 1 2 485.584 4.887 50 30 JJEALO C#CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304737 518313010 /nfs/dbraw/zinc/31/30/10/518313010.db2.gz VSOSVSUTBLAPBG-RUZDIDTESA-N 1 2 485.584 4.887 50 30 JJEALO C=CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)Cc1ccco1 ZINC000036309117 518713473 /nfs/dbraw/zinc/71/34/73/518713473.db2.gz VHKVADFIVDCKPQ-ATIYNZHBSA-N 1 2 494.657 4.984 50 30 JJEALO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)Cc1ccco1 ZINC000036309117 518713486 /nfs/dbraw/zinc/71/34/86/518713486.db2.gz VHKVADFIVDCKPQ-ATIYNZHBSA-N 1 2 494.657 4.984 50 30 JJEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009436200 520650648 /nfs/dbraw/zinc/65/06/48/520650648.db2.gz LJXIQNPNWLJCEV-ZHHPLPSFSA-N 1 2 470.997 4.891 50 30 JJEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1C ZINC000009068033 520857795 /nfs/dbraw/zinc/85/77/95/520857795.db2.gz ZDZJWYHADFNNBB-DEOSSOPVSA-N 1 2 498.645 4.536 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009461403 520876814 /nfs/dbraw/zinc/87/68/14/520876814.db2.gz ORLIFJPMFCQLGS-RUZDIDTESA-N 1 2 489.572 4.738 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009461403 520876822 /nfs/dbraw/zinc/87/68/22/520876822.db2.gz ORLIFJPMFCQLGS-RUZDIDTESA-N 1 2 489.572 4.738 50 30 JJEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)cc(OC)c1OC ZINC000020611205 521968967 /nfs/dbraw/zinc/96/89/67/521968967.db2.gz SOWGZLUYFLHDDA-BSVKFSKMSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO COc1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3C[C@H](C)C[C@H](C)C3)C2=O)cc(OC)c1OC ZINC000020611205 521968971 /nfs/dbraw/zinc/96/89/71/521968971.db2.gz SOWGZLUYFLHDDA-BSVKFSKMSA-N 1 2 453.535 4.512 50 30 biogenic JJEALO COc1ccc(C(=O)N=C(Nc2ccc(C)cc2C)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000015729109 523546396 /nfs/dbraw/zinc/54/63/96/523546396.db2.gz VDCGEONAUWBYDY-UHFFFAOYSA-N 1 2 474.580 4.877 50 30 JJEALO COc1ccccc1NC(=NC(=O)c1cccc(C)c1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000015729062 524531891 /nfs/dbraw/zinc/53/18/91/524531891.db2.gz WMMJTJGQKBLTOX-UHFFFAOYSA-N 1 2 460.553 4.569 50 30 JJEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312209 524977976 /nfs/dbraw/zinc/97/79/76/524977976.db2.gz ZXROLLMNOPGWIP-HJPURHCSSA-N 1 2 477.948 4.529 50 30 JJEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312209 524977981 /nfs/dbraw/zinc/97/79/81/524977981.db2.gz ZXROLLMNOPGWIP-HJPURHCSSA-N 1 2 477.948 4.529 50 30 JJEALO N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000009328747 526491123 /nfs/dbraw/zinc/49/11/23/526491123.db2.gz KLXRTCSMAMQGPJ-QXJBOHEXSA-N 1 2 494.643 4.521 50 30 JJEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1cc(Br)cc2c1OCOC2 ZINC000020647510 527122715 /nfs/dbraw/zinc/12/27/15/527122715.db2.gz MFKCYIWGXPRFEV-JMIUGGIZSA-N 1 2 472.335 4.623 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000096321730 535697321 /nfs/dbraw/zinc/69/73/21/535697321.db2.gz MHFGCICBZXTNKZ-QFIPXVFZSA-N 1 2 483.927 4.743 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000096321730 535697326 /nfs/dbraw/zinc/69/73/26/535697326.db2.gz MHFGCICBZXTNKZ-QFIPXVFZSA-N 1 2 483.927 4.743 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102436558 536565845 /nfs/dbraw/zinc/56/58/45/536565845.db2.gz INWQAKNQWNUENH-NXLSWJSLSA-N 1 2 473.573 4.701 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102436558 536565851 /nfs/dbraw/zinc/56/58/51/536565851.db2.gz INWQAKNQWNUENH-NXLSWJSLSA-N 1 2 473.573 4.701 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102436554 536565941 /nfs/dbraw/zinc/56/59/41/536565941.db2.gz INWQAKNQWNUENH-SBXHHDGASA-N 1 2 473.573 4.701 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102436554 536565947 /nfs/dbraw/zinc/56/59/47/536565947.db2.gz INWQAKNQWNUENH-SBXHHDGASA-N 1 2 473.573 4.701 50 30 JJEALO COc1ccc(N2C(=O)C[C@H](SC(Nc3ccc(F)cc3)=[NH+]Cc3ccccc3)C2=O)cc1 ZINC000001220846 553934259 /nfs/dbraw/zinc/93/42/59/553934259.db2.gz RMRWUTSHZCZXJD-QFIPXVFZSA-N 1 2 463.534 4.677 50 30 JJEALO C[N@@H+]1CCc2c(sc(/N=C/c3cc(I)ccc3O)c2C(=O)OC(C)(C)C)C1 ZINC000002293665 554136828 /nfs/dbraw/zinc/13/68/28/554136828.db2.gz SHABMJKYKATVBU-LSHDLFTRSA-N 1 2 498.386 4.752 50 30 JJEALO C[N@H+]1CCc2c(sc(/N=C/c3cc(I)ccc3O)c2C(=O)OC(C)(C)C)C1 ZINC000002293665 554136830 /nfs/dbraw/zinc/13/68/30/554136830.db2.gz SHABMJKYKATVBU-LSHDLFTRSA-N 1 2 498.386 4.752 50 30 JJEALO C[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008897079 554787322 /nfs/dbraw/zinc/78/73/22/554787322.db2.gz ZJJCAQXYMGZMKK-HUUCEWRRSA-N 1 2 498.653 4.818 50 30 JJEALO CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1Cc1ccccc1)[NH+](C)C ZINC000009375540 555136241 /nfs/dbraw/zinc/13/62/41/555136241.db2.gz IYMRHSYOOLRCOY-HXUWFJFHSA-N 1 2 494.690 4.882 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1C#N ZINC000009728931 555463169 /nfs/dbraw/zinc/46/31/69/555463169.db2.gz BUGFVJAWXRRUKC-FQEVSTJZSA-N 1 2 477.634 4.583 50 30 JJEALO C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009781566 555501947 /nfs/dbraw/zinc/50/19/47/555501947.db2.gz OSQJTJSYFRDCOK-HNNXBMFYSA-N 1 2 498.653 4.962 50 30 JJEALO COc1ccc(Cl)cc1C[NH+]1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCC3)CC1 ZINC000019857506 555518568 /nfs/dbraw/zinc/51/85/68/555518568.db2.gz QBTVTZDBGYRCLS-UHFFFAOYSA-N 1 2 471.992 4.832 50 30 JJEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000019898587 555534426 /nfs/dbraw/zinc/53/44/26/555534426.db2.gz NPLYUEVLWYUSJT-HXUWFJFHSA-N 1 2 474.319 4.998 50 30 JJEALO CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019944131 555562253 /nfs/dbraw/zinc/56/22/53/555562253.db2.gz SIHVHUKZWPHURT-RUZDIDTESA-N 1 2 486.660 4.685 50 30 JJEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1cccc(Cl)c1 ZINC000020309122 555765792 /nfs/dbraw/zinc/76/57/92/555765792.db2.gz HHCUJNBRZDYWRR-JOCHJYFZSA-N 1 2 464.949 4.729 50 30 JJEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)CC1 ZINC000022936634 555989418 /nfs/dbraw/zinc/98/94/18/555989418.db2.gz NWOUMKFOYHCNFT-XKZIYDEJSA-N 1 2 483.362 4.655 50 30 JJEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023335260 556044618 /nfs/dbraw/zinc/04/46/18/556044618.db2.gz DQEAMNBMCMIQOM-MUUNZHRXSA-N 1 2 469.585 4.591 50 30 JJEALO Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000016713798 556155055 /nfs/dbraw/zinc/15/50/55/556155055.db2.gz ZOIDMWYCFNURNH-QHCPKHFHSA-N 1 2 470.997 4.823 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000026841377 556264040 /nfs/dbraw/zinc/26/40/40/556264040.db2.gz QKZSGUFVVDWWGN-RUZDIDTESA-N 1 2 467.525 4.714 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000026841377 556264042 /nfs/dbraw/zinc/26/40/42/556264042.db2.gz QKZSGUFVVDWWGN-RUZDIDTESA-N 1 2 467.525 4.714 50 30 JJEALO CCCOc1ccc(N2C(=O)C[C@H](SC(Nc3cccc(C(F)(F)F)c3)=[NH+]C)C2=O)cc1 ZINC000018154212 556295026 /nfs/dbraw/zinc/29/50/26/556295026.db2.gz HHBQWCSUBJSSSO-SFHVURJKSA-N 1 2 465.497 4.766 50 30 JJEALO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000008384224 569589337 /nfs/dbraw/zinc/58/93/37/569589337.db2.gz BSJFBYOIYNRPSA-HSZRJFAPSA-N 1 2 495.601 4.801 50 30 JJEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008695051 569593447 /nfs/dbraw/zinc/59/34/47/569593447.db2.gz LJNVEMBCMNTBDO-VWLOTQADSA-N 1 2 476.617 4.593 50 30 JJEALO CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)c1[nH+]c(N)c(C#N)c(N)c1[C@@H]2c1ccccc1 ZINC000085409520 569710368 /nfs/dbraw/zinc/71/03/68/569710368.db2.gz LOACIXWVVUTLIF-OAQYLSRUSA-N 1 2 450.546 4.740 50 30 JJEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000085945449 569716691 /nfs/dbraw/zinc/71/66/91/569716691.db2.gz FGDLCJMMXHJNTG-DEOSSOPVSA-N 1 2 459.546 4.684 50 30 JJEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000085945449 569716692 /nfs/dbraw/zinc/71/66/92/569716692.db2.gz FGDLCJMMXHJNTG-DEOSSOPVSA-N 1 2 459.546 4.684 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095346147 569722325 /nfs/dbraw/zinc/72/23/25/569722325.db2.gz PITMAVAPCBOBPD-AFMDSPMNSA-N 1 2 485.584 4.999 50 30 JJEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095346147 569722327 /nfs/dbraw/zinc/72/23/27/569722327.db2.gz PITMAVAPCBOBPD-AFMDSPMNSA-N 1 2 485.584 4.999 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000095483791 569725315 /nfs/dbraw/zinc/72/53/15/569725315.db2.gz UGXVSYQDRULLKI-DEOSSOPVSA-N 1 2 459.546 4.649 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000095483791 569725316 /nfs/dbraw/zinc/72/53/16/569725316.db2.gz UGXVSYQDRULLKI-DEOSSOPVSA-N 1 2 459.546 4.649 50 30 JJEALO COc1ccc(NC(=[NH+]CCc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000100608219 569765555 /nfs/dbraw/zinc/76/55/55/569765555.db2.gz NOQZKBAKGAXZIL-QHCPKHFHSA-N 1 2 477.561 4.719 50 30 JJEALO COc1ccc(NC(=[NH+]CCc2ccccc2)S[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100605772 569765559 /nfs/dbraw/zinc/76/55/59/569765559.db2.gz BAHMQSJQFHYUAE-DEOSSOPVSA-N 1 2 489.597 4.589 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)c1C#N ZINC000036441069 569775819 /nfs/dbraw/zinc/77/58/19/569775819.db2.gz PCYHSKLMYFGFPT-UUOWRZLLSA-N 1 2 480.659 4.865 50 30 JJEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)c1C#N ZINC000036441069 569775820 /nfs/dbraw/zinc/77/58/20/569775820.db2.gz PCYHSKLMYFGFPT-UUOWRZLLSA-N 1 2 480.659 4.865 50 30 JJEALO Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccco2)cc1 ZINC000102494512 130149267 /nfs/dbraw/zinc/14/92/67/130149267.db2.gz JWXPCOHLRUPHGO-CZNAVJSXSA-N 1 2 497.551 4.876 50 30 JJEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102499282 130153610 /nfs/dbraw/zinc/15/36/10/130153610.db2.gz VVQHZMUVBHCABF-IUKMQXEJSA-N 1 2 489.572 4.581 50 30 JJEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102499282 130153613 /nfs/dbraw/zinc/15/36/13/130153613.db2.gz VVQHZMUVBHCABF-IUKMQXEJSA-N 1 2 489.572 4.581 50 30 JJEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000102512940 130166847 /nfs/dbraw/zinc/16/68/47/130166847.db2.gz IVSQCNDTPMWTQE-NXLSWJSLSA-N 1 2 459.546 4.527 50 30 JJEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000102512940 130166850 /nfs/dbraw/zinc/16/68/50/130166850.db2.gz IVSQCNDTPMWTQE-NXLSWJSLSA-N 1 2 459.546 4.527 50 30 JJEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102516868 130169979 /nfs/dbraw/zinc/16/99/79/130169979.db2.gz KTOQKVFXMNJCGO-ZHHPLPSFSA-N 1 2 479.964 4.837 50 30 JJEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102516868 130169981 /nfs/dbraw/zinc/16/99/81/130169981.db2.gz KTOQKVFXMNJCGO-ZHHPLPSFSA-N 1 2 479.964 4.837 50 30 JJEALO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308377 518305160 /nfs/dbraw/zinc/30/51/60/518305160.db2.gz OHNBSUGWWFTMAX-DEOSSOPVSA-N 1 2 471.557 4.579 50 30 JJEALO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308377 518305167 /nfs/dbraw/zinc/30/51/67/518305167.db2.gz OHNBSUGWWFTMAX-DEOSSOPVSA-N 1 2 471.557 4.579 50 30 JJEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009461123 519047246 /nfs/dbraw/zinc/04/72/46/519047246.db2.gz DBVRHNVOAAXURH-QHCPKHFHSA-N 1 2 477.948 4.770 50 30 JJEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009461123 519047250 /nfs/dbraw/zinc/04/72/50/519047250.db2.gz DBVRHNVOAAXURH-QHCPKHFHSA-N 1 2 477.948 4.770 50 30 JJEALO CCCCn1c(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nnc1[C@@H](CC)[NH+](C)C ZINC000022422768 521370847 /nfs/dbraw/zinc/37/08/47/521370847.db2.gz PLRVQJYRGYFDIY-OAQYLSRUSA-N 1 2 472.659 4.529 50 30 JJEALO COc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@@H+](C)C3)c1O ZINC000009066063 522027902 /nfs/dbraw/zinc/02/79/02/522027902.db2.gz MTKDBSKXRGMUMR-AUEPDCJTSA-N 1 2 481.412 4.919 50 30 JJEALO COc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CC[N@H+](C)C3)c1O ZINC000009066063 522027911 /nfs/dbraw/zinc/02/79/11/522027911.db2.gz MTKDBSKXRGMUMR-AUEPDCJTSA-N 1 2 481.412 4.919 50 30 JJEALO C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000020647984 524229866 /nfs/dbraw/zinc/22/98/66/524229866.db2.gz NFHBZUFCQQQRSL-FGJCKKKHSA-N 1 2 486.362 4.869 50 30 JJEALO C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000020647984 524229875 /nfs/dbraw/zinc/22/98/75/524229875.db2.gz NFHBZUFCQQQRSL-FGJCKKKHSA-N 1 2 486.362 4.869 50 30 JJEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009436471 524976053 /nfs/dbraw/zinc/97/60/53/524976053.db2.gz SFWGUKDYFLPPPV-HJPURHCSSA-N 1 2 477.948 4.529 50 30 JJEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009436471 524976063 /nfs/dbraw/zinc/97/60/63/524976063.db2.gz SFWGUKDYFLPPPV-HJPURHCSSA-N 1 2 477.948 4.529 50 30 JJEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009436486 525515599 /nfs/dbraw/zinc/51/55/99/525515599.db2.gz SFWGUKDYFLPPPV-WAIKUNEKSA-N 1 2 477.948 4.529 50 30 JJEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009436486 525515610 /nfs/dbraw/zinc/51/56/10/525515610.db2.gz SFWGUKDYFLPPPV-WAIKUNEKSA-N 1 2 477.948 4.529 50 30 JJEALO C[C@@H](c1nnc(SCC(=O)N(CC#N)c2ccccc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009126179 526184859 /nfs/dbraw/zinc/18/48/59/526184859.db2.gz LHWPSWKJYSUQRB-IBGZPJMESA-N 1 2 478.597 4.602 50 30 JJEALO O=c1nc(N2CCCCC2)ccn1C(/[NH+]=C(/c1ccccc1)N1CCCCC1)=C(Cl)Cl ZINC000015636914 527496143 /nfs/dbraw/zinc/49/61/43/527496143.db2.gz MOBCSSHMLJPDJS-MEFGMAGPSA-N 1 2 460.409 4.728 50 30 JJEALO Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1nc(C[NH+]2C[C@H](C)C[C@@H](C)C2)cs1 ZINC000022295831 527537400 /nfs/dbraw/zinc/53/74/00/527537400.db2.gz USXARWKOQQKEAG-HZPDHXFCSA-N 1 2 451.596 4.894 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102864369 535417440 /nfs/dbraw/zinc/41/74/40/535417440.db2.gz IWNWLZJNQHBPGC-NPJIAGGLSA-N 1 2 489.572 4.581 50 30 JJEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102864369 535417445 /nfs/dbraw/zinc/41/74/45/535417445.db2.gz IWNWLZJNQHBPGC-NPJIAGGLSA-N 1 2 489.572 4.581 50 30 JJEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000102876618 536565640 /nfs/dbraw/zinc/56/56/40/536565640.db2.gz MGCUSUMIJQEGFP-MRJHHRETSA-N 1 2 486.355 4.711 50 30 JJEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000102876618 536565645 /nfs/dbraw/zinc/56/56/45/536565645.db2.gz MGCUSUMIJQEGFP-MRJHHRETSA-N 1 2 486.355 4.711 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000001154304 553917928 /nfs/dbraw/zinc/91/79/28/553917928.db2.gz PUDIBMMZZOGPAA-QHCPKHFHSA-N 1 2 479.964 4.992 50 30 JJEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000001154304 553917931 /nfs/dbraw/zinc/91/79/31/553917931.db2.gz PUDIBMMZZOGPAA-QHCPKHFHSA-N 1 2 479.964 4.992 50 30 JJEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[NH+]1CCC(C(=O)Nc2ccccc2)CC1 ZINC000009605671 555432131 /nfs/dbraw/zinc/43/21/31/555432131.db2.gz VJIQUTKPYOJNMW-KRWDZBQOSA-N 1 2 450.608 4.566 50 30 JJEALO CC(C)(C)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020171193 555680729 /nfs/dbraw/zinc/68/07/29/555680729.db2.gz WOIVQWXBACNVFR-ZOYLIWTNSA-N 1 2 488.628 4.684 50 30 JJEALO CC[NH+]1CCN(Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)CC1 ZINC000022935605 555988159 /nfs/dbraw/zinc/98/81/59/555988159.db2.gz ZPTTZVDFQSGWPS-XKZIYDEJSA-N 1 2 497.389 4.963 50 30 JJEALO CC[C@H](c1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000012529620 555999391 /nfs/dbraw/zinc/99/93/91/555999391.db2.gz JOZVMQDOGMTPBL-HSZRJFAPSA-N 1 2 476.650 4.687 50 30 JJEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023335261 556044633 /nfs/dbraw/zinc/04/46/33/556044633.db2.gz DQEAMNBMCMIQOM-NDEPHWFRSA-N 1 2 469.585 4.591 50 30 JJEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023427905 556054311 /nfs/dbraw/zinc/05/43/11/556054311.db2.gz LYZXHMRDJXFLLO-HHHXNRCGSA-N 1 2 490.003 4.936 50 30 JJEALO CC(C)n1ncc2c1nc(-c1ccccc1)cc2C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023438026 556058889 /nfs/dbraw/zinc/05/88/89/556058889.db2.gz DWMRRGYFMRMCCO-UHFFFAOYSA-N 1 2 464.573 4.509 50 30 JJEALO C=CC[N@@H+](CC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC)Cc1cccs1 ZINC000012876028 556121793 /nfs/dbraw/zinc/12/17/93/556121793.db2.gz OLBDWYSYLRBOTD-UHFFFAOYSA-N 1 2 465.575 4.644 50 30 JJEALO C=CC[N@H+](CC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC)Cc1cccs1 ZINC000012876028 556121797 /nfs/dbraw/zinc/12/17/97/556121797.db2.gz OLBDWYSYLRBOTD-UHFFFAOYSA-N 1 2 465.575 4.644 50 30 JJEALO N#CC(C(=O)CN1CC[NH+](Cc2ccccc2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000019358045 556344995 /nfs/dbraw/zinc/34/49/95/556344995.db2.gz CLEGQSFYFCIAKH-YJRCPEHFSA-N 1 2 474.674 4.605 50 30 JJEALO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCCC[NH+]1CCOCC1 ZINC000032594057 556448560 /nfs/dbraw/zinc/44/85/60/556448560.db2.gz NHZISMKYTHTZDF-UHFFFAOYSA-N 1 2 452.942 4.580 50 30 JJEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000008695052 569593507 /nfs/dbraw/zinc/59/35/07/569593507.db2.gz AMTXBOGXRHSCFJ-JOCHJYFZSA-N 1 2 489.399 4.602 50 30 JJEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(Cl)cc4)cc3)n2)CC1 ZINC000034717229 569652055 /nfs/dbraw/zinc/65/20/55/569652055.db2.gz PUTRUOVOXKSNHX-UHFFFAOYSA-N 1 2 453.995 4.986 50 30 JJEALO CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2cc4ccccc4o2)O3)CC1 ZINC000094993329 569721523 /nfs/dbraw/zinc/72/15/23/569721523.db2.gz HIDRGBPOIBUVKZ-UCQKPKSFSA-N 1 2 461.514 4.838 50 30 JJEALO CCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N[NH+]=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000095349901 569722541 /nfs/dbraw/zinc/72/25/41/569722541.db2.gz GFZATAMMPFFEPW-FYWDKMCASA-N 1 2 493.633 4.520 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000095483838 569725287 /nfs/dbraw/zinc/72/52/87/569725287.db2.gz SYRDDNLNXNXYJI-VWLOTQADSA-N 1 2 489.572 4.658 50 30 JJEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000095483838 569725288 /nfs/dbraw/zinc/72/52/88/569725288.db2.gz SYRDDNLNXNXYJI-VWLOTQADSA-N 1 2 489.572 4.658 50 30 JJEALO Oc1c(Br)cc(Br)cc1/C=N/c1ccc(C[NH+]2CCOCC2)cc1 ZINC000096006215 569731686 /nfs/dbraw/zinc/73/16/86/569731686.db2.gz HCEMXJAFFDICGG-SRZZPIQSSA-N 1 2 454.162 4.500 50 30 JJEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000097953270 569747539 /nfs/dbraw/zinc/74/75/39/569747539.db2.gz BUXKLADQUAHPTJ-QHCPKHFHSA-N 1 2 477.948 4.770 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000097953270 569747541 /nfs/dbraw/zinc/74/75/41/569747541.db2.gz BUXKLADQUAHPTJ-QHCPKHFHSA-N 1 2 477.948 4.770 50 30 JJEALO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346178 569769023 /nfs/dbraw/zinc/76/90/23/569769023.db2.gz JBJUUTPNXOLXBN-RUZDIDTESA-N 1 2 485.584 4.887 50 30 JJEALO C#CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346178 569769024 /nfs/dbraw/zinc/76/90/24/569769024.db2.gz JBJUUTPNXOLXBN-RUZDIDTESA-N 1 2 485.584 4.887 50 30 JJEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000101287815 569789679 /nfs/dbraw/zinc/78/96/79/569789679.db2.gz VFNHVTUZGUHSHM-AYWGPLOBSA-N 1 2 477.948 4.613 50 30 JJEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000101287815 569789680 /nfs/dbraw/zinc/78/96/80/569789680.db2.gz VFNHVTUZGUHSHM-AYWGPLOBSA-N 1 2 477.948 4.613 50 30 JJEALO CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499861 570101066 /nfs/dbraw/zinc/10/10/66/570101066.db2.gz PXRDIEDWVBDAAX-RRWKUYBNSA-N 1 2 455.639 4.709 50 30 JJEALO