smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+](C)[C@@H](C)c2nc3ccccc3s2)c1C#N ZINC000058175422 195371854 /nfs/dbraw/zinc/37/18/54/195371854.db2.gz HVHIVAVBXLLHLR-ROUUACIJSA-N 1 2 451.596 4.397 50 30 JIEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+](C)[C@@H](C)c2nc3ccccc3s2)c1C#N ZINC000058175422 195371858 /nfs/dbraw/zinc/37/18/58/195371858.db2.gz HVHIVAVBXLLHLR-ROUUACIJSA-N 1 2 451.596 4.397 50 30 JIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Cl)c1 ZINC000102497411 130151041 /nfs/dbraw/zinc/15/10/41/130151041.db2.gz VTZMPFXWKHFICX-AYWGPLOBSA-N 1 2 480.948 4.230 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000102741866 130286064 /nfs/dbraw/zinc/28/60/64/130286064.db2.gz KSZHMOJBBPKEMX-SELCWUDQSA-N 1 2 456.955 4.122 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102861089 130332012 /nfs/dbraw/zinc/33/20/12/130332012.db2.gz BEZLAMRKOUODHQ-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102861089 130332014 /nfs/dbraw/zinc/33/20/14/130332014.db2.gz BEZLAMRKOUODHQ-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102890687 130372099 /nfs/dbraw/zinc/37/20/99/130372099.db2.gz KMMMVCQGFAWLHE-CZNAVJSXSA-N 1 2 492.616 4.180 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009042150 519041204 /nfs/dbraw/zinc/04/12/04/519041204.db2.gz KBQTYQPHACZSST-SBXHHDGASA-N 1 2 496.991 4.049 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009042158 519047379 /nfs/dbraw/zinc/04/73/79/519047379.db2.gz KBQTYQPHACZSST-NXLSWJSLSA-N 1 2 496.991 4.049 50 30 JIEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000009191772 519762150 /nfs/dbraw/zinc/76/21/50/519762150.db2.gz XYWAGYAVJATYKY-HSZRJFAPSA-N 1 2 484.618 4.084 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000009994286 520324974 /nfs/dbraw/zinc/32/49/74/520324974.db2.gz OQGCMOIISYUZNG-AREMUKBSSA-N 1 2 492.616 4.393 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000015934788 524978127 /nfs/dbraw/zinc/97/81/27/524978127.db2.gz YBZSPYNGANYAPU-QMHKHESXSA-N 1 2 461.493 4.014 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000015934788 524978138 /nfs/dbraw/zinc/97/81/38/524978138.db2.gz YBZSPYNGANYAPU-QMHKHESXSA-N 1 2 461.493 4.014 50 30 JIEALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000009127210 526015210 /nfs/dbraw/zinc/01/52/10/526015210.db2.gz VWBAWMDNOXHZDQ-HOTGVXAUSA-N 1 2 461.035 4.367 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OC(C)C ZINC000009312318 526199950 /nfs/dbraw/zinc/19/99/50/526199950.db2.gz LJZBOHJHUHBQFH-VWLOTQADSA-N 1 2 496.579 4.222 50 30 JIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCC(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)CC2)cc1 ZINC000048278133 526614148 /nfs/dbraw/zinc/61/41/48/526614148.db2.gz VBHDUOVXJHKSTN-PQHLKRTFSA-N 1 2 492.623 4.383 50 30 JIEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1cc(Br)cc2c1OCOC2 ZINC000020650790 527122273 /nfs/dbraw/zinc/12/22/73/527122273.db2.gz ZHIPDQWPXRJNRV-OCKHKDLRSA-N 1 2 458.308 4.233 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000009012544 527671281 /nfs/dbraw/zinc/67/12/81/527671281.db2.gz ZFBDBLTTWDCKQI-NRFANRHFSA-N 1 2 493.362 4.433 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)cc1 ZINC000096304926 535253942 /nfs/dbraw/zinc/25/39/42/535253942.db2.gz RJYROGHSKYAJHK-QHCPKHFHSA-N 1 2 463.509 4.480 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102803438 536565409 /nfs/dbraw/zinc/56/54/09/536565409.db2.gz LPPNSUKQCUDKMN-JBCNATCCSA-N 1 2 496.361 4.166 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102803438 536565413 /nfs/dbraw/zinc/56/54/13/536565413.db2.gz LPPNSUKQCUDKMN-JBCNATCCSA-N 1 2 496.361 4.166 50 30 JIEALO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000005918694 554495793 /nfs/dbraw/zinc/49/57/93/554495793.db2.gz ZOLCJQWWEHIHNF-XMMPIXPASA-N 1 2 482.577 4.068 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008836774 554737057 /nfs/dbraw/zinc/73/70/57/554737057.db2.gz ZQSVCMKMDDOEOE-DEOSSOPVSA-N 1 2 496.991 4.205 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000008926679 554823657 /nfs/dbraw/zinc/82/36/57/554823657.db2.gz SVSSHPUNEVEACM-SANMLTNESA-N 1 2 490.600 4.169 50 30 JIEALO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3O)CC2)c1C#N ZINC000009579208 555382466 /nfs/dbraw/zinc/38/24/66/555382466.db2.gz HOWOQQSMWDWWMN-UHFFFAOYSA-N 1 2 477.609 4.477 50 30 JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C)o3)oc21 ZINC000013724009 555599437 /nfs/dbraw/zinc/59/94/37/555599437.db2.gz TWYDQCRGHDPCAM-NRFANRHFSA-N 1 2 461.474 4.208 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020308969 555765343 /nfs/dbraw/zinc/76/53/43/555765343.db2.gz NIKNHNJRCKSGAA-JOCHJYFZSA-N 1 2 470.953 4.140 50 30 JIEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccnc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023433736 556056878 /nfs/dbraw/zinc/05/68/78/556056878.db2.gz RMWOUDRRXMMFMT-VWLOTQADSA-N 1 2 490.991 4.331 50 30 JIEALO C[N@H+](Cc1ccc2c(c1)OCCO2)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N ZINC000023968056 556108044 /nfs/dbraw/zinc/10/80/44/556108044.db2.gz CZYIZXBBASUIMB-UHFFFAOYSA-N 1 2 458.543 4.052 50 30 JIEALO C[N@@H+](Cc1ccc2c(c1)OCCO2)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N ZINC000023968056 556108045 /nfs/dbraw/zinc/10/80/45/556108045.db2.gz CZYIZXBBASUIMB-UHFFFAOYSA-N 1 2 458.543 4.052 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024081117 556119934 /nfs/dbraw/zinc/11/99/34/556119934.db2.gz IKJRKBOVLZZLHV-QFIPXVFZSA-N 1 2 454.954 4.353 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000024081381 556120235 /nfs/dbraw/zinc/12/02/35/556120235.db2.gz HBBIEDYWTFEXDZ-JOCHJYFZSA-N 1 2 499.405 4.462 50 30 JIEALO C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000032722534 556475764 /nfs/dbraw/zinc/47/57/64/556475764.db2.gz LCQCCOATLXYKTM-UHFFFAOYSA-N 1 2 481.643 4.087 50 30 JIEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008462653 569591777 /nfs/dbraw/zinc/59/17/77/569591777.db2.gz BJYTXMNBXWIOAF-VWLOTQADSA-N 1 2 487.556 4.446 50 30 JIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095948600 569731315 /nfs/dbraw/zinc/73/13/15/569731315.db2.gz PTOGGGDYPKYUJN-OAQYLSRUSA-N 1 2 451.548 4.400 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000096101692 569732635 /nfs/dbraw/zinc/73/26/35/569732635.db2.gz LAPPNFJXKNJOFW-OAQYLSRUSA-N 1 2 469.900 4.353 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000096101692 569732637 /nfs/dbraw/zinc/73/26/37/569732637.db2.gz LAPPNFJXKNJOFW-OAQYLSRUSA-N 1 2 469.900 4.353 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313323 569792015 /nfs/dbraw/zinc/79/20/15/569792015.db2.gz OQBQLRLTAASDNT-NXLSWJSLSA-N 1 2 457.530 4.268 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313323 569792016 /nfs/dbraw/zinc/79/20/16/569792016.db2.gz OQBQLRLTAASDNT-NXLSWJSLSA-N 1 2 457.530 4.268 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313401 569792102 /nfs/dbraw/zinc/79/21/02/569792102.db2.gz FXVQPKXAMZOBOO-AYWGPLOBSA-N 1 2 461.493 4.099 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313401 569792104 /nfs/dbraw/zinc/79/21/04/569792104.db2.gz FXVQPKXAMZOBOO-AYWGPLOBSA-N 1 2 461.493 4.099 50 30 JIEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1 ZINC000102169320 569810429 /nfs/dbraw/zinc/81/04/29/569810429.db2.gz UACNPJYCCZYGAT-SBXHHDGASA-N 1 2 498.645 4.235 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102860456 569824785 /nfs/dbraw/zinc/82/47/85/569824785.db2.gz ATWDMNFTPSEBRN-AYWGPLOBSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102860456 569824786 /nfs/dbraw/zinc/82/47/86/569824786.db2.gz ATWDMNFTPSEBRN-AYWGPLOBSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1Cl ZINC000102929285 569827516 /nfs/dbraw/zinc/82/75/16/569827516.db2.gz FBYOLDJZZINOLX-MOBKVPTQSA-N 1 2 465.937 4.447 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1Cl ZINC000102929285 569827518 /nfs/dbraw/zinc/82/75/18/569827518.db2.gz FBYOLDJZZINOLX-MOBKVPTQSA-N 1 2 465.937 4.447 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 ZINC000104245448 569844068 /nfs/dbraw/zinc/84/40/68/569844068.db2.gz AHJNJJDAZGLQAH-JBCNATCCSA-N 1 2 493.362 4.277 50 30 JIEALO COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CC[NH+](C)CC1 ZINC000012652046 195076419 /nfs/dbraw/zinc/07/64/19/195076419.db2.gz ZMWJNVPKPVXTPU-MUUNZHRXSA-N 1 2 488.632 4.086 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1Cl ZINC000096325071 130071442 /nfs/dbraw/zinc/07/14/42/130071442.db2.gz BWPKFFXDIXAZRQ-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1Cl ZINC000096325071 130071445 /nfs/dbraw/zinc/07/14/45/130071445.db2.gz BWPKFFXDIXAZRQ-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102374169 130124142 /nfs/dbraw/zinc/12/41/42/130124142.db2.gz NZVRFQGSWXUTKL-SBXHHDGASA-N 1 2 499.007 4.271 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102485763 130139752 /nfs/dbraw/zinc/13/97/52/130139752.db2.gz PKQFHDKBKAKKAO-MRJHHRETSA-N 1 2 451.548 4.245 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@H]1c1ccccc1 ZINC000102513340 130166761 /nfs/dbraw/zinc/16/67/61/130166761.db2.gz GWMCQGWWBZHCCM-YDJIHCHBSA-N 1 2 457.368 4.213 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102534197 130188598 /nfs/dbraw/zinc/18/85/98/130188598.db2.gz BZYOMWLIHSWSFY-AYWGPLOBSA-N 1 2 463.509 4.323 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102534197 130188600 /nfs/dbraw/zinc/18/86/00/130188600.db2.gz BZYOMWLIHSWSFY-AYWGPLOBSA-N 1 2 463.509 4.323 50 30 JIEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000102623153 130226127 /nfs/dbraw/zinc/22/61/27/130226127.db2.gz FWSIHMOFCFBTFD-OCCJZESGSA-N 1 2 466.965 4.040 50 30 JIEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)c(C)c1 ZINC000102713013 130259577 /nfs/dbraw/zinc/25/95/77/130259577.db2.gz AWWSDTPROZQXGS-NXLSWJSLSA-N 1 2 498.645 4.379 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102879576 130354737 /nfs/dbraw/zinc/35/47/37/130354737.db2.gz VMNUKWGQEFEPIT-ZHHPLPSFSA-N 1 2 490.516 4.092 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)c1 ZINC000102882659 130361604 /nfs/dbraw/zinc/36/16/04/130361604.db2.gz KNMNPFUFZVCUCN-JBCNATCCSA-N 1 2 496.361 4.166 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)c1 ZINC000102882659 130361608 /nfs/dbraw/zinc/36/16/08/130361608.db2.gz KNMNPFUFZVCUCN-JBCNATCCSA-N 1 2 496.361 4.166 50 30 JIEALO C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cc3)c(=O)c2c1 ZINC000020738281 518617528 /nfs/dbraw/zinc/61/75/28/518617528.db2.gz QFHGVLPOWKWEOB-UHFFFAOYSA-N 1 2 495.583 4.006 50 30 JIEALO C=CC[N@@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)C[C@@H](O)c1ccccc1 ZINC000036206060 518800884 /nfs/dbraw/zinc/80/08/84/518800884.db2.gz UHKGHHPPFATJCU-HXUWFJFHSA-N 1 2 477.586 4.390 50 30 JIEALO C=CC[N@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)C[C@@H](O)c1ccccc1 ZINC000036206060 518800890 /nfs/dbraw/zinc/80/08/90/518800890.db2.gz UHKGHHPPFATJCU-HXUWFJFHSA-N 1 2 477.586 4.390 50 30 JIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009071221 519781624 /nfs/dbraw/zinc/78/16/24/519781624.db2.gz JOAVWEXXFXMQAV-HSZRJFAPSA-N 1 2 463.509 4.478 50 30 JIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009071221 519781625 /nfs/dbraw/zinc/78/16/25/519781625.db2.gz JOAVWEXXFXMQAV-HSZRJFAPSA-N 1 2 463.509 4.478 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000009994303 520324724 /nfs/dbraw/zinc/32/47/24/520324724.db2.gz BQIJBNGRFKMJLX-RUZDIDTESA-N 1 2 496.579 4.224 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000021486995 520876081 /nfs/dbraw/zinc/87/60/81/520876081.db2.gz OFIHRDWYQVMJSV-VWLOTQADSA-N 1 2 479.621 4.380 50 30 JIEALO CCOC(=O)c1c(C)n(C)c2ccc(OCC#C[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)cc21 ZINC000020112668 521397276 /nfs/dbraw/zinc/39/72/76/521397276.db2.gz WWURJHOKBPRJGX-JOCHJYFZSA-N 1 2 490.556 4.012 50 30 biogenic JIEALO CCOC(=O)c1c(C)n(C)c2ccc(OCC#C[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)cc21 ZINC000020112668 521397285 /nfs/dbraw/zinc/39/72/85/521397285.db2.gz WWURJHOKBPRJGX-JOCHJYFZSA-N 1 2 490.556 4.012 50 30 biogenic JIEALO CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O ZINC000000702967 553761748 /nfs/dbraw/zinc/76/17/48/553761748.db2.gz TZGQXHHIIUNGII-DEOSSOPVSA-N 1 2 487.512 4.402 50 30 JIEALO COc1ccc(N2C(=O)C[C@H](SC(Nc3ccccc3)=[NH+]Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000008407719 554577139 /nfs/dbraw/zinc/57/71/39/554577139.db2.gz GUAHAWQSIJDQEZ-QHCPKHFHSA-N 1 2 489.553 4.267 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)cc1 ZINC000008744103 554647239 /nfs/dbraw/zinc/64/72/39/554647239.db2.gz HNCBVYGLBVDYKT-QHCPKHFHSA-N 1 2 463.509 4.478 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(F)c1)c1ccc(Br)cc1 ZINC000008816727 554698727 /nfs/dbraw/zinc/69/87/27/554698727.db2.gz SREHGYOHCXZQJB-HXUWFJFHSA-N 1 2 484.325 4.453 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(F)c1 ZINC000008816727 554698729 /nfs/dbraw/zinc/69/87/29/554698729.db2.gz SREHGYOHCXZQJB-HXUWFJFHSA-N 1 2 484.325 4.453 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008817767 554700826 /nfs/dbraw/zinc/70/08/26/554700826.db2.gz BYTFEIHHWZQLEG-RUZDIDTESA-N 1 2 478.589 4.083 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008858518 554755583 /nfs/dbraw/zinc/75/55/83/554755583.db2.gz PFCZFCWFCJTYHO-XMMPIXPASA-N 1 2 499.007 4.429 50 30 JIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[NH+]1CCC(C(=O)N2CCCCCC2)CC1 ZINC000009620409 555456559 /nfs/dbraw/zinc/45/65/59/555456559.db2.gz BASUNHSVRJORTO-SFHVURJKSA-N 1 2 456.656 4.330 50 30 JIEALO Cc1ccc(Cl)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000022997904 555997628 /nfs/dbraw/zinc/99/76/28/555997628.db2.gz WJXGABYGGORJTG-UHFFFAOYSA-N 1 2 454.983 4.499 50 30 JIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(Cl)cc3NC(=O)c3cccs3)CC2)cc1 ZINC000023466488 556073191 /nfs/dbraw/zinc/07/31/91/556073191.db2.gz UROXZIKKFBJTNV-UHFFFAOYSA-N 1 2 464.978 4.483 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1C ZINC000024081379 556120320 /nfs/dbraw/zinc/12/03/20/556120320.db2.gz HBBIEDYWTFEXDZ-QFIPXVFZSA-N 1 2 499.405 4.462 50 30 JIEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000018087945 556285978 /nfs/dbraw/zinc/28/59/78/556285978.db2.gz JXAFLRQUEUHKRQ-DEOSSOPVSA-N 1 2 466.553 4.250 50 30 JIEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)N(C)C1(C#N)CCCCC1)CC2 ZINC000035400107 569690507 /nfs/dbraw/zinc/69/05/07/569690507.db2.gz GSMSBYGDWHSAOR-XMMPIXPASA-N 1 2 453.608 4.398 50 30 JIEALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)N(C)C1(C#N)CCCCC1)CC2 ZINC000035400107 569690509 /nfs/dbraw/zinc/69/05/09/569690509.db2.gz GSMSBYGDWHSAOR-XMMPIXPASA-N 1 2 453.608 4.398 50 30 JIEALO CC[NH+]=C(Nc1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000100075057 569752566 /nfs/dbraw/zinc/75/25/66/569752566.db2.gz LUCSACMYNBXNRS-GOSISDBHSA-N 1 2 459.955 4.097 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000101287810 569789667 /nfs/dbraw/zinc/78/96/67/569789667.db2.gz LLIOAXWWSJNDGW-SBXHHDGASA-N 1 2 496.991 4.049 50 30 JIEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1 ZINC000102169315 569810405 /nfs/dbraw/zinc/81/04/05/569810405.db2.gz UACNPJYCCZYGAT-NXLSWJSLSA-N 1 2 498.645 4.235 50 30 JIEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102169894 569810505 /nfs/dbraw/zinc/81/05/05/569810505.db2.gz SWXSAXJLOBHEGK-NPJIAGGLSA-N 1 2 496.579 4.005 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000102929293 569827709 /nfs/dbraw/zinc/82/77/09/569827709.db2.gz IVSUTLWKMQLVSH-MRJHHRETSA-N 1 2 469.900 4.196 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000102929293 569827710 /nfs/dbraw/zinc/82/77/10/569827710.db2.gz IVSUTLWKMQLVSH-MRJHHRETSA-N 1 2 469.900 4.196 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102485756 130139775 /nfs/dbraw/zinc/13/97/75/130139775.db2.gz PKQFHDKBKAKKAO-JBCNATCCSA-N 1 2 451.548 4.245 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000102538676 130193546 /nfs/dbraw/zinc/19/35/46/130193546.db2.gz NBNYYMRBGMTPGD-MRJHHRETSA-N 1 2 451.910 4.057 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000102538676 130193550 /nfs/dbraw/zinc/19/35/50/130193550.db2.gz NBNYYMRBGMTPGD-MRJHHRETSA-N 1 2 451.910 4.057 50 30 JIEALO C=CCO[C@H](C[NH+]1CCN(C(=O)c2ccc(OC)c(F)c2)CC1)c1cccc(N2CCCC2)c1 ZINC000022661506 518999723 /nfs/dbraw/zinc/99/97/23/518999723.db2.gz XMEWVTKVNTVTSQ-AREMUKBSSA-N 1 2 467.585 4.136 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009177811 519021396 /nfs/dbraw/zinc/02/13/96/519021396.db2.gz WQKIGPQUJIEKOE-HSZRJFAPSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009177811 519021401 /nfs/dbraw/zinc/02/14/01/519021401.db2.gz WQKIGPQUJIEKOE-HSZRJFAPSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000022275886 519021479 /nfs/dbraw/zinc/02/14/79/519021479.db2.gz SKPHQOGXHBBQML-QFIPXVFZSA-N 1 2 499.405 4.462 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000009993810 520325144 /nfs/dbraw/zinc/32/51/44/520325144.db2.gz QFCACHIPVCMNOD-AREMUKBSSA-N 1 2 492.616 4.393 50 30 JIEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020649774 520741865 /nfs/dbraw/zinc/74/18/65/520741865.db2.gz GVFMBWPIEVKFNN-OCKHKDLRSA-N 1 2 460.324 4.479 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000009123483 521235650 /nfs/dbraw/zinc/23/56/50/521235650.db2.gz JRASCPMAWGGAIP-XMMPIXPASA-N 1 2 475.545 4.267 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000009123483 521235653 /nfs/dbraw/zinc/23/56/53/521235653.db2.gz JRASCPMAWGGAIP-XMMPIXPASA-N 1 2 475.545 4.267 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020150099 525789607 /nfs/dbraw/zinc/78/96/07/525789607.db2.gz DMBXPVISTQGFRK-XMMPIXPASA-N 1 2 460.530 4.042 50 30 JIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCC(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)CC2)cc1 ZINC000048278136 526613244 /nfs/dbraw/zinc/61/32/44/526613244.db2.gz VBHDUOVXJHKSTN-DGPALRBDSA-N 1 2 492.623 4.383 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000009012545 527671230 /nfs/dbraw/zinc/67/12/30/527671230.db2.gz ZFBDBLTTWDCKQI-OAQYLSRUSA-N 1 2 493.362 4.433 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)c(C)c1 ZINC000008926666 554823786 /nfs/dbraw/zinc/82/37/86/554823786.db2.gz KBYQEHOYVQLREZ-RUZDIDTESA-N 1 2 478.589 4.084 50 30 JIEALO C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCCc1c[nH+]c[nH]1 ZINC000008964589 554838527 /nfs/dbraw/zinc/83/85/27/554838527.db2.gz BITOEWRUVLILIH-FTIQDDARSA-N 1 2 481.637 4.292 50 30 biogenic JIEALO C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCCc1c[nH]c[nH+]1 ZINC000008964589 554838531 /nfs/dbraw/zinc/83/85/31/554838531.db2.gz BITOEWRUVLILIH-FTIQDDARSA-N 1 2 481.637 4.292 50 30 biogenic JIEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c1C#N ZINC000009487159 555262916 /nfs/dbraw/zinc/26/29/16/555262916.db2.gz HDDYLDBXBHNTKO-UHFFFAOYSA-N 1 2 483.557 4.478 50 30 JIEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000009728663 555462815 /nfs/dbraw/zinc/46/28/15/555462815.db2.gz LQROIDHYGYZSPR-JTHBVZDNSA-N 1 2 478.593 4.093 50 30 JIEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000009728663 555462817 /nfs/dbraw/zinc/46/28/17/555462817.db2.gz LQROIDHYGYZSPR-JTHBVZDNSA-N 1 2 478.593 4.093 50 30 JIEALO COc1cccc(CC(=O)N2CC[NH+](C[C@H](OCc3ccc(C#N)cc3)c3cccc(OC)c3)CC2)c1 ZINC000023430348 556055403 /nfs/dbraw/zinc/05/54/03/556055403.db2.gz RKNFEWZAHZBLPI-LJAQVGFWSA-N 1 2 499.611 4.220 50 30 JIEALO CC[NH+]=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000018033408 556278332 /nfs/dbraw/zinc/27/83/32/556278332.db2.gz WQCDLWNSNVZLKN-INIZCTEOSA-N 1 2 450.333 4.251 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095006834 569721415 /nfs/dbraw/zinc/72/14/15/569721415.db2.gz KBAJBUPJXHWFPF-QFIPXVFZSA-N 1 2 481.936 4.222 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095006834 569721417 /nfs/dbraw/zinc/72/14/17/569721417.db2.gz KBAJBUPJXHWFPF-QFIPXVFZSA-N 1 2 481.936 4.222 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1 ZINC000095892005 569729440 /nfs/dbraw/zinc/72/94/40/569729440.db2.gz KUKIQGAOOWNMQW-QFIPXVFZSA-N 1 2 475.936 4.161 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1 ZINC000095892005 569729441 /nfs/dbraw/zinc/72/94/41/569729441.db2.gz KUKIQGAOOWNMQW-QFIPXVFZSA-N 1 2 475.936 4.161 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000096101669 569732777 /nfs/dbraw/zinc/73/27/77/569732777.db2.gz NSIDLOVOSFPURQ-XMMPIXPASA-N 1 2 473.529 4.125 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000096101669 569732778 /nfs/dbraw/zinc/73/27/78/569732778.db2.gz NSIDLOVOSFPURQ-XMMPIXPASA-N 1 2 473.529 4.125 50 30 JIEALO Cc1c(=O)c2cccc(-c3nc(C#N)c(NCC[NH+]4CCOCC4)o3)c2oc1-c1ccccc1 ZINC000036358650 569772312 /nfs/dbraw/zinc/77/23/12/569772312.db2.gz BVKNZXZKVPRVDA-UHFFFAOYSA-N 1 2 456.502 4.039 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1)c1ccccc1 ZINC000101101175 569782809 /nfs/dbraw/zinc/78/28/09/569782809.db2.gz AKYDMAGRBMINGI-NHFXJNLRSA-N 1 2 466.335 4.158 50 30 JIEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1 ZINC000101101175 569782810 /nfs/dbraw/zinc/78/28/10/569782810.db2.gz AKYDMAGRBMINGI-NHFXJNLRSA-N 1 2 466.335 4.158 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)ccc1OCC(C)C ZINC000102175516 569810763 /nfs/dbraw/zinc/81/07/63/569810763.db2.gz OHKTZOBMTRLYRB-CJJGVWJISA-N 1 2 492.616 4.174 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104175909 569842501 /nfs/dbraw/zinc/84/25/01/569842501.db2.gz JDDIIJRQZTUULI-MRJHHRETSA-N 1 2 480.362 4.466 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104175909 569842502 /nfs/dbraw/zinc/84/25/02/569842502.db2.gz JDDIIJRQZTUULI-MRJHHRETSA-N 1 2 480.362 4.466 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000096295718 130051138 /nfs/dbraw/zinc/05/11/38/130051138.db2.gz VIYDYWNGGQJYBX-XMMPIXPASA-N 1 2 475.545 4.348 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000096295718 130051141 /nfs/dbraw/zinc/05/11/41/130051141.db2.gz VIYDYWNGGQJYBX-XMMPIXPASA-N 1 2 475.545 4.348 50 30 JIEALO COc1ccccc1[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000102529239 130182329 /nfs/dbraw/zinc/18/23/29/130182329.db2.gz QERHMGKHCWDJSR-JBCNATCCSA-N 1 2 496.361 4.166 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102655307 130233466 /nfs/dbraw/zinc/23/34/66/130233466.db2.gz ZDHUGFUZDDLUKS-NMARHNTASA-N 1 2 457.530 4.027 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102655307 130233468 /nfs/dbraw/zinc/23/34/68/130233468.db2.gz ZDHUGFUZDDLUKS-NMARHNTASA-N 1 2 457.530 4.027 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102867519 130340611 /nfs/dbraw/zinc/34/06/11/130340611.db2.gz VEAJDPQPRDKMOX-YJBPAFNHSA-N 1 2 471.557 4.281 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102867519 130340617 /nfs/dbraw/zinc/34/06/17/130340617.db2.gz VEAJDPQPRDKMOX-YJBPAFNHSA-N 1 2 471.557 4.281 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102925090 130394862 /nfs/dbraw/zinc/39/48/62/130394862.db2.gz DVTOCQQAYOVJBH-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102925090 130394869 /nfs/dbraw/zinc/39/48/69/130394869.db2.gz DVTOCQQAYOVJBH-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)cc1 ZINC000009046831 519020429 /nfs/dbraw/zinc/02/04/29/519020429.db2.gz SXJPGLAXIMANKI-QHCPKHFHSA-N 1 2 461.493 4.256 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009357246 519778484 /nfs/dbraw/zinc/77/84/84/519778484.db2.gz WMPHGAFLQULBRO-NRFANRHFSA-N 1 2 487.394 4.376 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH+]c[nH]1)[C@H]2c1ccccc1 ZINC000009356380 520264005 /nfs/dbraw/zinc/26/40/05/520264005.db2.gz GEWSRJYOPMNDOY-MHZLTWQESA-N 1 2 469.589 4.385 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c[nH+]1)[C@H]2c1ccccc1 ZINC000009356380 520264014 /nfs/dbraw/zinc/26/40/14/520264014.db2.gz GEWSRJYOPMNDOY-MHZLTWQESA-N 1 2 469.589 4.385 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009046396 520472547 /nfs/dbraw/zinc/47/25/47/520472547.db2.gz WPMMAAHMPKKIHA-NRFANRHFSA-N 1 2 451.548 4.402 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000021486954 520875891 /nfs/dbraw/zinc/87/58/91/520875891.db2.gz YTFVZPPINXCBIX-OAQYLSRUSA-N 1 2 487.394 4.296 50 30 JIEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)CC1 ZINC000020663700 523906815 /nfs/dbraw/zinc/90/68/15/523906815.db2.gz YOBJEZLNPKVTRJ-MTJSOVHGSA-N 1 2 469.335 4.265 50 30 JIEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1 ZINC000009019074 525367592 /nfs/dbraw/zinc/36/75/92/525367592.db2.gz YQKVHCFDGFYTCM-DEOSSOPVSA-N 1 2 498.645 4.392 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000009186481 525758231 /nfs/dbraw/zinc/75/82/31/525758231.db2.gz PACKYRFGNHNJTB-NPJIAGGLSA-N 1 2 492.616 4.137 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)ccc1OCC(C)C ZINC000009123646 526198457 /nfs/dbraw/zinc/19/84/57/526198457.db2.gz QRKNZCURUZFBHV-SANMLTNESA-N 1 2 492.616 4.330 50 30 JIEALO Cc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(c2cccc(C)c2)C1=O ZINC000016571265 527549599 /nfs/dbraw/zinc/54/95/99/527549599.db2.gz UKOHKYVKEBMYGK-UHFFFAOYSA-O 1 2 465.533 4.041 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(OC)c2)cc1 ZINC000096304924 535254821 /nfs/dbraw/zinc/25/48/21/535254821.db2.gz RPELOEFHLQIZKA-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(OC)c2)cc1 ZINC000096304924 535254827 /nfs/dbraw/zinc/25/48/27/535254827.db2.gz RPELOEFHLQIZKA-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000102540723 536566030 /nfs/dbraw/zinc/56/60/30/536566030.db2.gz JUSHARJNKKWRSH-JBCNATCCSA-N 1 2 469.900 4.196 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000102540723 536566036 /nfs/dbraw/zinc/56/60/36/536566036.db2.gz JUSHARJNKKWRSH-JBCNATCCSA-N 1 2 469.900 4.196 50 30 JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(F)cc3)oc21 ZINC000001110129 553909147 /nfs/dbraw/zinc/90/91/47/553909147.db2.gz YSFGMMHRRLKUIY-JOCHJYFZSA-N 1 2 475.476 4.446 50 30 JIEALO CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000002501447 554229318 /nfs/dbraw/zinc/22/93/18/554229318.db2.gz JFTKMVMNMFXIRY-JOCHJYFZSA-N 1 2 464.953 4.271 50 30 JIEALO CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000002501447 554229320 /nfs/dbraw/zinc/22/93/20/554229320.db2.gz JFTKMVMNMFXIRY-JOCHJYFZSA-N 1 2 464.953 4.271 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000006143967 554509555 /nfs/dbraw/zinc/50/95/55/554509555.db2.gz BHEZNCKIQWEGQF-DEOSSOPVSA-N 1 2 473.529 4.125 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000006143967 554509558 /nfs/dbraw/zinc/50/95/58/554509558.db2.gz BHEZNCKIQWEGQF-DEOSSOPVSA-N 1 2 473.529 4.125 50 30 JIEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000009007621 554861062 /nfs/dbraw/zinc/86/10/62/554861062.db2.gz SLYGDKYYGUYADN-SANMLTNESA-N 1 2 492.616 4.330 50 30 JIEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+](C)Cc2ccc(Br)s2)c1C#N ZINC000009257191 555033241 /nfs/dbraw/zinc/03/32/41/555033241.db2.gz KRDZJDYESGTILH-OAHLLOKOSA-N 1 2 465.417 4.050 50 30 JIEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+](C)Cc2ccc(Br)s2)c1C#N ZINC000009257191 555033246 /nfs/dbraw/zinc/03/32/46/555033246.db2.gz KRDZJDYESGTILH-OAHLLOKOSA-N 1 2 465.417 4.050 50 30 JIEALO CC(C)c1nc(N2CC[NH+](CC(=O)Nc3cccc4ccccc43)CC2)c(C#N)c2c1CCC2 ZINC000009410165 555175851 /nfs/dbraw/zinc/17/58/51/555175851.db2.gz HVVQOIWUYXFHPB-UHFFFAOYSA-N 1 2 453.590 4.479 50 30 JIEALO CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019883789 555528055 /nfs/dbraw/zinc/52/80/55/555528055.db2.gz RDJBCCTXARRCHY-JOCHJYFZSA-N 1 2 454.592 4.172 50 30 JIEALO C[NH+]1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)CC1 ZINC000019938806 555557234 /nfs/dbraw/zinc/55/72/34/555557234.db2.gz QICOPVYZYWLSOC-MHZLTWQESA-N 1 2 458.606 4.077 50 30 JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C)o3)oc21 ZINC000013724006 555599349 /nfs/dbraw/zinc/59/93/49/555599349.db2.gz TWYDQCRGHDPCAM-OAQYLSRUSA-N 1 2 461.474 4.208 50 30 JIEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020190957 555692025 /nfs/dbraw/zinc/69/20/25/555692025.db2.gz CEHHGDDTATWNAM-XMMPIXPASA-N 1 2 480.580 4.424 50 30 JIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1cccc(Br)c1 ZINC000020308975 555765330 /nfs/dbraw/zinc/76/53/30/555765330.db2.gz ULFJBXRSONWXBB-IBGZPJMESA-N 1 2 493.785 4.338 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccc(C)cc1 ZINC000020309285 555765950 /nfs/dbraw/zinc/76/59/50/555765950.db2.gz PEAAYRLEBINWSH-NRFANRHFSA-N 1 2 487.394 4.383 50 30 JIEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cccnc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023433733 556056958 /nfs/dbraw/zinc/05/69/58/556056958.db2.gz RMWOUDRRXMMFMT-RUZDIDTESA-N 1 2 490.991 4.331 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080911 556119420 /nfs/dbraw/zinc/11/94/20/556119420.db2.gz PBFNLDYFEHROHB-OAQYLSRUSA-N 1 2 487.394 4.296 50 30 JIEALO Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000055393753 569591623 /nfs/dbraw/zinc/59/16/23/569591623.db2.gz KFRNETSONZYYES-SANMLTNESA-N 1 2 497.624 4.299 50 30 JIEALO C=CCNC(=O)N(Cc1nn(-c2ccccc2)c2c1C[N@H+](Cc1ccc(OC)cc1)CC2)C1CC1 ZINC000034768933 569658882 /nfs/dbraw/zinc/65/88/82/569658882.db2.gz BOQSMLNWXSKJMG-UHFFFAOYSA-N 1 2 471.605 4.299 50 30 JIEALO C=CCNC(=O)N(Cc1nn(-c2ccccc2)c2c1C[N@@H+](Cc1ccc(OC)cc1)CC2)C1CC1 ZINC000034768933 569658883 /nfs/dbraw/zinc/65/88/83/569658883.db2.gz BOQSMLNWXSKJMG-UHFFFAOYSA-N 1 2 471.605 4.299 50 30 JIEALO Cc1cc(Br)c(NC(=O)CO[NH+]=C(N)c2ccc(F)c(F)c2)c(Br)c1 ZINC000072043846 569699519 /nfs/dbraw/zinc/69/95/19/569699519.db2.gz MXIWDSQDSQCYEY-UHFFFAOYSA-N 1 2 477.103 4.074 50 30 JIEALO CCCCCCCCCNC(=O)c1cn(CC)c2cc(N3CC[NH+](C)CC3)c(F)cc2c1=O ZINC000097949667 569746908 /nfs/dbraw/zinc/74/69/08/569746908.db2.gz MBHYGMOVSVNHRE-UHFFFAOYSA-N 1 2 458.622 4.393 50 30 JIEALO COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccs1 ZINC000097968794 569748209 /nfs/dbraw/zinc/74/82/09/569748209.db2.gz CXIDHNLYQVKZQZ-LJQANCHMSA-N 1 2 457.939 4.275 50 30 JIEALO O=C(C[NH+]1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1)Nc1nncs1 ZINC000038535896 569802579 /nfs/dbraw/zinc/80/25/79/569802579.db2.gz IZUGXQIFBVDMBU-UHFFFAOYSA-N 1 2 462.579 4.467 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000102864175 569825595 /nfs/dbraw/zinc/82/55/95/569825595.db2.gz OZAZVNMCJZZKEV-JBCNATCCSA-N 1 2 496.361 4.166 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000102864175 569825596 /nfs/dbraw/zinc/82/55/96/569825596.db2.gz OZAZVNMCJZZKEV-JBCNATCCSA-N 1 2 496.361 4.166 50 30 JIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374216 130124633 /nfs/dbraw/zinc/12/46/33/130124633.db2.gz FRBBABAALYNJDP-ZHHPLPSFSA-N 1 2 463.509 4.321 50 30 JIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374216 130124635 /nfs/dbraw/zinc/12/46/35/130124635.db2.gz FRBBABAALYNJDP-ZHHPLPSFSA-N 1 2 463.509 4.321 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)cc1 ZINC000102514361 130167698 /nfs/dbraw/zinc/16/76/98/130167698.db2.gz UHGPUWSPINOAPR-ZHHPLPSFSA-N 1 2 463.509 4.323 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102861912 130332549 /nfs/dbraw/zinc/33/25/49/130332549.db2.gz ZZHAQHMUYQMHPF-ZHHPLPSFSA-N 1 2 468.981 4.046 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C ZINC000009994039 519018419 /nfs/dbraw/zinc/01/84/19/519018419.db2.gz LSTCCBUQAMKWBD-SANMLTNESA-N 1 2 490.600 4.169 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009462516 519046903 /nfs/dbraw/zinc/04/69/03/519046903.db2.gz URJLKNWLEFDSIQ-QHCPKHFHSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009462516 519046909 /nfs/dbraw/zinc/04/69/09/519046909.db2.gz URJLKNWLEFDSIQ-QHCPKHFHSA-N 1 2 461.493 4.256 50 30 JIEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000009160615 519762117 /nfs/dbraw/zinc/76/21/17/519762117.db2.gz JTBSIKFGGOFLGC-VWLOTQADSA-N 1 2 478.589 4.022 50 30 JIEALO CC(C)c1cccc(NC(=NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)NCc2ccncc2)c1 ZINC000035481080 519841424 /nfs/dbraw/zinc/84/14/24/519841424.db2.gz BXLWPJOUHNKTLD-UHFFFAOYSA-N 1 2 471.605 4.435 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009070024 520432760 /nfs/dbraw/zinc/43/27/60/520432760.db2.gz VXJPSWPOXZLCIY-NRFANRHFSA-N 1 2 451.548 4.402 50 30 JIEALO CCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000006143609 521422586 /nfs/dbraw/zinc/42/25/86/521422586.db2.gz OCIZLFYEUPZALT-VWLOTQADSA-N 1 2 490.556 4.132 50 30 JIEALO CCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(C2CCCCC2)C1=O ZINC000016571254 522637642 /nfs/dbraw/zinc/63/76/42/522637642.db2.gz POMBPNKPXXOJFJ-UHFFFAOYSA-O 1 2 489.571 4.254 50 30 JIEALO COc1ccc(CCN2C(=O)CS/C2=[NH+]\c2ccc(N3C[C@@H](C)O[C@H](C)C3)cc2)cc1OC ZINC000008649393 523945542 /nfs/dbraw/zinc/94/55/42/523945542.db2.gz FHLGXXBWQOLRBO-SDORMZKBSA-N 1 2 469.607 4.123 50 30 JIEALO COc1ccc(N2CC[NH+](Cc3c4c(c(C)cc3O)C(=O)/C(=C/c3cccnc3)O4)CC2)cc1 ZINC000041585685 524425977 /nfs/dbraw/zinc/42/59/77/524425977.db2.gz ZBGZKXMEYOSURR-IWIPYMOSSA-N 1 2 457.530 4.043 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)cc1 ZINC000102369086 534968233 /nfs/dbraw/zinc/96/82/33/534968233.db2.gz PEGSAXRSDDFWRO-AYWGPLOBSA-N 1 2 463.509 4.321 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102525913 535417051 /nfs/dbraw/zinc/41/70/51/535417051.db2.gz ZNTSVYAKMCMLBZ-SBXHHDGASA-N 1 2 493.535 4.332 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000006143942 554509574 /nfs/dbraw/zinc/50/95/74/554509574.db2.gz XHGRDPOJZRJKMD-VWLOTQADSA-N 1 2 492.616 4.293 50 30 JIEALO CC[NH+]=C(Nc1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000008425052 554580207 /nfs/dbraw/zinc/58/02/07/554580207.db2.gz LUCSACMYNBXNRS-SFHVURJKSA-N 1 2 459.955 4.097 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008738371 554639819 /nfs/dbraw/zinc/63/98/19/554639819.db2.gz IDGZUNHKYWVKJL-OAQYLSRUSA-N 1 2 496.361 4.323 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008738371 554639820 /nfs/dbraw/zinc/63/98/20/554639820.db2.gz IDGZUNHKYWVKJL-OAQYLSRUSA-N 1 2 496.361 4.323 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)ccc1OCC(C)C ZINC000008817334 554700176 /nfs/dbraw/zinc/70/01/76/554700176.db2.gz VBIQCDXYYJFGEC-DEOSSOPVSA-N 1 2 498.645 4.392 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008919249 554816040 /nfs/dbraw/zinc/81/60/40/554816040.db2.gz OUFXYRJXPFOPQU-HSZRJFAPSA-N 1 2 463.509 4.480 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008919249 554816043 /nfs/dbraw/zinc/81/60/43/554816043.db2.gz OUFXYRJXPFOPQU-HSZRJFAPSA-N 1 2 463.509 4.480 50 30 JIEALO CCOC(=O)c1c(C)n(C)c2ccc(OCC#C[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)cc21 ZINC000020112666 555650230 /nfs/dbraw/zinc/65/02/30/555650230.db2.gz WWURJHOKBPRJGX-QFIPXVFZSA-N 1 2 490.556 4.012 50 30 biogenic JIEALO CCOC(=O)c1c(C)n(C)c2ccc(OCC#C[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)cc21 ZINC000020112666 555650231 /nfs/dbraw/zinc/65/02/31/555650231.db2.gz WWURJHOKBPRJGX-QFIPXVFZSA-N 1 2 490.556 4.012 50 30 biogenic JIEALO COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000014141847 555706979 /nfs/dbraw/zinc/70/69/79/555706979.db2.gz ZNHCMIUZQQNSCG-UHFFFAOYSA-N 1 2 491.595 4.437 50 30 JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@@H]3c3ccc(C)cc3)oc21 ZINC000020219368 555714127 /nfs/dbraw/zinc/71/41/27/555714127.db2.gz PYDGLCRWEVIWRL-XMMPIXPASA-N 1 2 490.556 4.050 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020308967 555765373 /nfs/dbraw/zinc/76/53/73/555765373.db2.gz NIKNHNJRCKSGAA-QFIPXVFZSA-N 1 2 470.953 4.140 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934758 556072054 /nfs/dbraw/zinc/07/20/54/556072054.db2.gz SIVLMIXGEBXGEV-IQGLISFBSA-N 1 2 487.556 4.274 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934758 556072057 /nfs/dbraw/zinc/07/20/57/556072057.db2.gz SIVLMIXGEBXGEV-IQGLISFBSA-N 1 2 487.556 4.274 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080914 556119464 /nfs/dbraw/zinc/11/94/64/556119464.db2.gz PBFNLDYFEHROHB-NRFANRHFSA-N 1 2 487.394 4.296 50 30 JIEALO CCOC(=O)c1c(NC(=O)COc2ccccc2C#N)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000025156818 556197329 /nfs/dbraw/zinc/19/73/29/556197329.db2.gz FUXQMMRFBGVICY-UHFFFAOYSA-N 1 2 475.570 4.372 50 30 JIEALO CCOC(=O)c1c(NC(=O)COc2ccccc2C#N)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000025156818 556197330 /nfs/dbraw/zinc/19/73/30/556197330.db2.gz FUXQMMRFBGVICY-UHFFFAOYSA-N 1 2 475.570 4.372 50 30 JIEALO Cc1cc(C)nc(SCc2ccccc2C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000025637729 556228176 /nfs/dbraw/zinc/22/81/76/556228176.db2.gz HGIFLHAZFFWISK-UHFFFAOYSA-N 1 2 457.603 4.215 50 30 JIEALO Cc1sc(-c2ccccc2)nc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1 ZINC000013081037 556278480 /nfs/dbraw/zinc/27/84/80/556278480.db2.gz FBWDSXRQASHHNR-QFIPXVFZSA-N 1 2 493.585 4.012 50 30 JIEALO Cc1nn(CC(=O)Nc2ccc3c(c2)nc2n3CC[N@@H+](C3CCCCC3)C2)c(=O)c2ccccc12 ZINC000055551644 563206020 /nfs/dbraw/zinc/20/60/20/563206020.db2.gz WZXNTMHMKMOGNZ-UHFFFAOYSA-N 1 2 470.577 4.491 50 30 JIEALO Cc1nn(CC(=O)Nc2ccc3c(c2)nc2n3CC[N@H+](C3CCCCC3)C2)c(=O)c2ccccc12 ZINC000055551644 563206021 /nfs/dbraw/zinc/20/60/21/563206021.db2.gz WZXNTMHMKMOGNZ-UHFFFAOYSA-N 1 2 470.577 4.491 50 30 JIEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000034915538 569671907 /nfs/dbraw/zinc/67/19/07/569671907.db2.gz FGVAMEXIECRIED-MUUNZHRXSA-N 1 2 487.575 4.351 50 30 JIEALO C#Cc1cccc(NC(=O)CNC(=O)NCc2ccccc2-c2ccc(Cn3cc[nH+]c3)cc2)c1 ZINC000072271055 569701176 /nfs/dbraw/zinc/70/11/76/569701176.db2.gz VOJVTTMCBNXCNZ-UHFFFAOYSA-N 1 2 463.541 4.018 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000096101548 569732701 /nfs/dbraw/zinc/73/27/01/569732701.db2.gz RCZCVERQUVNNCN-NRFANRHFSA-N 1 2 467.547 4.021 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000096101650 569732718 /nfs/dbraw/zinc/73/27/18/569732718.db2.gz NOOACHUODIYYDO-HSZRJFAPSA-N 1 2 479.508 4.098 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000096101650 569732719 /nfs/dbraw/zinc/73/27/19/569732719.db2.gz NOOACHUODIYYDO-HSZRJFAPSA-N 1 2 479.508 4.098 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000097955205 569747792 /nfs/dbraw/zinc/74/77/92/569747792.db2.gz JUYRORHXIKTYJM-BCHFMIIMSA-N 1 2 499.567 4.440 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000101287452 569789540 /nfs/dbraw/zinc/78/95/40/569789540.db2.gz HRKOYIMCDVQZRF-ZHHPLPSFSA-N 1 2 461.493 4.099 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000101287452 569789541 /nfs/dbraw/zinc/78/95/41/569789541.db2.gz HRKOYIMCDVQZRF-ZHHPLPSFSA-N 1 2 461.493 4.099 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101293897 569789843 /nfs/dbraw/zinc/78/98/43/569789843.db2.gz HNNNEXFRIDWOIT-SBXHHDGASA-N 1 2 457.530 4.268 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101293897 569789844 /nfs/dbraw/zinc/78/98/44/569789844.db2.gz HNNNEXFRIDWOIT-SBXHHDGASA-N 1 2 457.530 4.268 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)o2)cc1Cl ZINC000102927628 569826906 /nfs/dbraw/zinc/82/69/06/569826906.db2.gz MLRVSQFIXPLXTQ-MRJHHRETSA-N 1 2 469.925 4.349 50 30 JIEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1C ZINC000102929053 569827661 /nfs/dbraw/zinc/82/76/61/569827661.db2.gz QNLZKKMHJNYIIV-CJJGVWJISA-N 1 2 492.616 4.318 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c(OC)c1 ZINC000104215824 569843209 /nfs/dbraw/zinc/84/32/09/569843209.db2.gz ZWRSTWYJXQZZGD-HOGKFDNTSA-N 1 2 481.936 4.066 50 30 JIEALO Cc1cc(Cl)ccc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCC[NH+]1CCOCC1 ZINC000046135169 569845104 /nfs/dbraw/zinc/84/51/04/569845104.db2.gz QTVHGGHTPXFSIF-UHFFFAOYSA-N 1 2 468.907 4.197 50 30 JIEALO CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2)C1 ZINC000252606811 570085620 /nfs/dbraw/zinc/08/56/20/570085620.db2.gz GVNXAEHPPKWOEV-QGZVFWFLSA-N 1 2 468.514 4.034 50 30 JIEALO C#CC(CC)(CC)NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000012597487 195043727 /nfs/dbraw/zinc/04/37/27/195043727.db2.gz HFXWAWLVOPCRPT-SFHVURJKSA-N 1 2 457.619 4.354 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096301083 130053913 /nfs/dbraw/zinc/05/39/13/130053913.db2.gz FMAHTLHUXAHQQI-XMMPIXPASA-N 1 2 457.530 4.425 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096301083 130053915 /nfs/dbraw/zinc/05/39/15/130053915.db2.gz FMAHTLHUXAHQQI-XMMPIXPASA-N 1 2 457.530 4.425 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102500372 130154571 /nfs/dbraw/zinc/15/45/71/130154571.db2.gz IYKKUVSQCIGEEP-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 ZINC000102513348 130166822 /nfs/dbraw/zinc/16/68/22/130166822.db2.gz GWMCQGWWBZHCCM-NHFXJNLRSA-N 1 2 457.368 4.213 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(F)c1)c1ccc(Br)cc1 ZINC000102535756 130190216 /nfs/dbraw/zinc/19/02/16/130190216.db2.gz PXQVNRDATWVZPP-YDJIHCHBSA-N 1 2 484.325 4.297 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(F)c1 ZINC000102535756 130190218 /nfs/dbraw/zinc/19/02/18/130190218.db2.gz PXQVNRDATWVZPP-YDJIHCHBSA-N 1 2 484.325 4.297 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102650785 130231913 /nfs/dbraw/zinc/23/19/13/130231913.db2.gz DHBBHPLEWKDTFH-LEQIOXTRSA-N 1 2 477.948 4.372 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102650785 130231915 /nfs/dbraw/zinc/23/19/15/130231915.db2.gz DHBBHPLEWKDTFH-LEQIOXTRSA-N 1 2 477.948 4.372 50 30 JIEALO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102878203 130352151 /nfs/dbraw/zinc/35/21/51/130352151.db2.gz KFNRMCFAYJODCA-HOGKFDNTSA-N 1 2 481.936 4.066 50 30 JIEALO COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000102880791 130356911 /nfs/dbraw/zinc/35/69/11/130356911.db2.gz NAMIJQPNMVCZFG-ZHHPLPSFSA-N 1 2 457.486 4.150 50 30 JIEALO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102895247 130377266 /nfs/dbraw/zinc/37/72/66/130377266.db2.gz ZQOIYMFUBKRUDB-ONDFOOFZSA-N 1 2 487.556 4.117 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102924988 130395055 /nfs/dbraw/zinc/39/50/55/130395055.db2.gz IHCZPZRRTOTHNT-AYWGPLOBSA-N 1 2 463.509 4.323 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102924988 130395061 /nfs/dbraw/zinc/39/50/61/130395061.db2.gz IHCZPZRRTOTHNT-AYWGPLOBSA-N 1 2 463.509 4.323 50 30 JIEALO CC(C=Cc1ccc(N(C)C)cc1)=[NH+]NC(=N)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000015162855 519347415 /nfs/dbraw/zinc/34/74/15/519347415.db2.gz RVJLNHDWNQZOOR-VWJPBJHUSA-N 1 2 469.998 4.385 50 30 JIEALO CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2O)C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)O3)CC1 ZINC000041586173 520576352 /nfs/dbraw/zinc/57/63/52/520576352.db2.gz ZTAZYDSDLIWFII-FYJGNVAPSA-N 1 2 466.490 4.000 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccco2)cc1Cl ZINC000009375190 520876040 /nfs/dbraw/zinc/87/60/40/520876040.db2.gz GAMRADIUAVFJTQ-FQEVSTJZSA-N 1 2 455.898 4.197 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020441030 524052833 /nfs/dbraw/zinc/05/28/33/524052833.db2.gz UNJRNZUSPPBFJU-SANMLTNESA-N 1 2 492.616 4.337 50 30 JIEALO N#C[C@H](c1nc2ccccc2s1)c1ccnc(OCc2ccc(C[NH+]3CCOCC3)cc2)n1 ZINC000043198518 526510966 /nfs/dbraw/zinc/51/09/66/526510966.db2.gz XCPPIJCBCWUBNT-FQEVSTJZSA-N 1 2 457.559 4.153 50 30 in-man JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000009122105 527672184 /nfs/dbraw/zinc/67/21/84/527672184.db2.gz YCBGMYAFSHBHRU-HXUWFJFHSA-N 1 2 484.325 4.453 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000009122105 527672189 /nfs/dbraw/zinc/67/21/89/527672189.db2.gz YCBGMYAFSHBHRU-HXUWFJFHSA-N 1 2 484.325 4.453 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000022146114 527672703 /nfs/dbraw/zinc/67/27/03/527672703.db2.gz AQNCEQPPKYTFNY-HXUWFJFHSA-N 1 2 466.881 4.113 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102926443 535283837 /nfs/dbraw/zinc/28/38/37/535283837.db2.gz HNYWLJWDLIFQRK-AYWGPLOBSA-N 1 2 463.509 4.323 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102926443 535283842 /nfs/dbraw/zinc/28/38/42/535283842.db2.gz HNYWLJWDLIFQRK-AYWGPLOBSA-N 1 2 463.509 4.323 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102718271 536564078 /nfs/dbraw/zinc/56/40/78/536564078.db2.gz YCULYUZSPUFEPZ-IUKMQXEJSA-N 1 2 492.616 4.137 50 30 JIEALO CN(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000000702981 553761967 /nfs/dbraw/zinc/76/19/67/553761967.db2.gz IEYBZHZEDNTUTG-DEOSSOPVSA-N 1 2 470.529 4.364 50 30 JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)oc21 ZINC000001110128 553909086 /nfs/dbraw/zinc/90/90/86/553909086.db2.gz YSFGMMHRRLKUIY-QFIPXVFZSA-N 1 2 475.476 4.446 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000001154590 553918261 /nfs/dbraw/zinc/91/82/61/553918261.db2.gz VQDKFMXQUNNPDO-QHCPKHFHSA-N 1 2 463.509 4.478 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000001154590 553918263 /nfs/dbraw/zinc/91/82/63/553918263.db2.gz VQDKFMXQUNNPDO-QHCPKHFHSA-N 1 2 463.509 4.478 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)c(C)c1 ZINC000008926667 554823819 /nfs/dbraw/zinc/82/38/19/554823819.db2.gz KBYQEHOYVQLREZ-VWLOTQADSA-N 1 2 478.589 4.084 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1 ZINC000008996509 554857237 /nfs/dbraw/zinc/85/72/37/554857237.db2.gz LFAOWKHIQWQPCO-NRFANRHFSA-N 1 2 487.394 4.376 50 30 JIEALO N#Cc1ccccc1Sc1ccccc1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019856964 555518295 /nfs/dbraw/zinc/51/82/95/555518295.db2.gz FIBBUXANYKOBOP-UHFFFAOYSA-N 1 2 457.555 4.396 50 30 JIEALO COc1cc(C)c(CC[C@@](C)(O)C#C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c(C)c1C ZINC000020113865 555651386 /nfs/dbraw/zinc/65/13/86/555651386.db2.gz NVEGRGPHFDIFQK-SKCUWOTOSA-N 1 2 465.590 4.274 50 30 biogenic JIEALO COc1cc(C)c(CC[C@@](C)(O)C#C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c(C)c1C ZINC000020113865 555651388 /nfs/dbraw/zinc/65/13/88/555651388.db2.gz NVEGRGPHFDIFQK-SKCUWOTOSA-N 1 2 465.590 4.274 50 30 biogenic JIEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccc(Cl)cc1 ZINC000020309357 555766012 /nfs/dbraw/zinc/76/60/12/555766012.db2.gz BHQRAESXMWOFFM-OAQYLSRUSA-N 1 2 450.922 4.339 50 30 JIEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)nc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023431302 556055874 /nfs/dbraw/zinc/05/58/74/556055874.db2.gz NJPAYYUCHOVJOH-VWLOTQADSA-N 1 2 490.991 4.331 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000012574731 556075076 /nfs/dbraw/zinc/07/50/76/556075076.db2.gz MWOSNNQGWCCDQX-LJQANCHMSA-N 1 2 481.401 4.356 50 30 JIEALO CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000018244374 556314731 /nfs/dbraw/zinc/31/47/31/556314731.db2.gz OZUPMIWCFGDBIK-QFIPXVFZSA-N 1 2 473.621 4.084 50 30 JIEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+](CCOC)CCOC)C2=O)c2ccccc21 ZINC000028182849 556317075 /nfs/dbraw/zinc/31/70/75/556317075.db2.gz OAZWAECLWGNUCO-IWIPYMOSSA-N 1 2 450.535 4.078 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)cc1Cl ZINC000095483828 569725307 /nfs/dbraw/zinc/72/53/07/569725307.db2.gz FWPOEHWKFPOMRJ-IBGZPJMESA-N 1 2 457.939 4.275 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000097967108 569748051 /nfs/dbraw/zinc/74/80/51/569748051.db2.gz DMRBTFLBEYFSSO-HXUWFJFHSA-N 1 2 466.881 4.113 50 30 JIEALO C[NH+]=C(Nc1ccc(C(=O)OC)cc1)S[C@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000100092283 569752749 /nfs/dbraw/zinc/75/27/49/569752749.db2.gz HQHWGWKLVYZPLZ-INIZCTEOSA-N 1 2 497.907 4.104 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294297 569790015 /nfs/dbraw/zinc/79/00/15/569790015.db2.gz TWIZTOUVGOAWQD-ONLXDWTESA-N 1 2 499.567 4.283 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294297 569790017 /nfs/dbraw/zinc/79/00/17/569790017.db2.gz TWIZTOUVGOAWQD-ONLXDWTESA-N 1 2 499.567 4.283 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313325 569791989 /nfs/dbraw/zinc/79/19/89/569791989.db2.gz OQBQLRLTAASDNT-SBXHHDGASA-N 1 2 457.530 4.268 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313325 569791991 /nfs/dbraw/zinc/79/19/91/569791991.db2.gz OQBQLRLTAASDNT-SBXHHDGASA-N 1 2 457.530 4.268 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102374130 130124176 /nfs/dbraw/zinc/12/41/76/130124176.db2.gz LXZGJBNESRQCAU-NXLSWJSLSA-N 1 2 459.546 4.491 50 30 JIEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102374130 130124180 /nfs/dbraw/zinc/12/41/80/130124180.db2.gz LXZGJBNESRQCAU-NXLSWJSLSA-N 1 2 459.546 4.491 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000102523937 130176132 /nfs/dbraw/zinc/17/61/32/130176132.db2.gz SJWNMVXPTGZCIQ-NHFXJNLRSA-N 1 2 484.325 4.297 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1 ZINC000102523937 130176133 /nfs/dbraw/zinc/17/61/33/130176133.db2.gz SJWNMVXPTGZCIQ-NHFXJNLRSA-N 1 2 484.325 4.297 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1 ZINC000102706638 130252994 /nfs/dbraw/zinc/25/29/94/130252994.db2.gz ZLQQXQRXGKUQGY-NPJIAGGLSA-N 1 2 480.605 4.499 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102856570 130326458 /nfs/dbraw/zinc/32/64/58/130326458.db2.gz BQEPEPOZZURNRY-SBXHHDGASA-N 1 2 487.512 4.159 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102857603 130327119 /nfs/dbraw/zinc/32/71/19/130327119.db2.gz GWBGOJYPEOTDAO-MOBKVPTQSA-N 1 2 481.574 4.254 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009334330 519041077 /nfs/dbraw/zinc/04/10/77/519041077.db2.gz NFZPWAICDALMFB-XMMPIXPASA-N 1 2 457.530 4.425 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009334330 519041083 /nfs/dbraw/zinc/04/10/83/519041083.db2.gz NFZPWAICDALMFB-XMMPIXPASA-N 1 2 457.530 4.425 50 30 JIEALO CC(=O)N(c1nc(/C=C/C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cs1)c1ccccc1 ZINC000023936627 519474279 /nfs/dbraw/zinc/47/42/79/519474279.db2.gz BOPYMQVYJKOOTD-VAWYXSNFSA-N 1 2 471.586 4.057 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C ZINC000009993811 520326594 /nfs/dbraw/zinc/32/65/94/520326594.db2.gz QFCACHIPVCMNOD-SANMLTNESA-N 1 2 492.616 4.393 50 30 JIEALO C[NH+]1CCN(C(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)CC1 ZINC000016393308 523875237 /nfs/dbraw/zinc/87/52/37/523875237.db2.gz KFDWMOIAUBVCGZ-UHFFFAOYSA-N 1 2 454.905 4.159 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009291702 524052810 /nfs/dbraw/zinc/05/28/10/524052810.db2.gz PCXHCWDUOXISRW-BVZFJXPGSA-N 1 2 471.557 4.438 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009291702 524052812 /nfs/dbraw/zinc/05/28/12/524052812.db2.gz PCXHCWDUOXISRW-BVZFJXPGSA-N 1 2 471.557 4.438 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009374607 525218675 /nfs/dbraw/zinc/21/86/75/525218675.db2.gz XOUIGNOBUWADAK-HSZRJFAPSA-N 1 2 457.486 4.307 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000009178080 525782640 /nfs/dbraw/zinc/78/26/40/525782640.db2.gz YIOAPAIHYVVHTP-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000009178080 525782649 /nfs/dbraw/zinc/78/26/49/525782649.db2.gz YIOAPAIHYVVHTP-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000009178073 525783695 /nfs/dbraw/zinc/78/36/95/525783695.db2.gz YIOAPAIHYVVHTP-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000009178073 525783701 /nfs/dbraw/zinc/78/37/01/525783701.db2.gz YIOAPAIHYVVHTP-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO O=C1c2ccc(O)c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\C=C\c1ccccc1 ZINC000041584779 527123593 /nfs/dbraw/zinc/12/35/93/527123593.db2.gz NLCCTPSGZQKVPY-ZMQRKFFMSA-N 1 2 466.537 4.346 50 30 JIEALO O=C1c2ccc(O)c(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\C=C\c1ccccc1 ZINC000041584779 527123595 /nfs/dbraw/zinc/12/35/95/527123595.db2.gz NLCCTPSGZQKVPY-ZMQRKFFMSA-N 1 2 466.537 4.346 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009380659 527671777 /nfs/dbraw/zinc/67/17/77/527671777.db2.gz BZSVCJIWLCTBTP-HXUWFJFHSA-N 1 2 466.335 4.314 50 30 JIEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Br)cc1 ZINC000009380659 527671780 /nfs/dbraw/zinc/67/17/80/527671780.db2.gz BZSVCJIWLCTBTP-HXUWFJFHSA-N 1 2 466.335 4.314 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)cc1Cl ZINC000102541646 536565471 /nfs/dbraw/zinc/56/54/71/536565471.db2.gz OTESBFILLKTNBZ-WOOAAIBNSA-N 1 2 457.939 4.119 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000006143966 554509597 /nfs/dbraw/zinc/50/95/97/554509597.db2.gz BHEZNCKIQWEGQF-XMMPIXPASA-N 1 2 473.529 4.125 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000006143966 554509599 /nfs/dbraw/zinc/50/95/99/554509599.db2.gz BHEZNCKIQWEGQF-XMMPIXPASA-N 1 2 473.529 4.125 50 30 JIEALO C[NH+]=C(Nc1ccc(I)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008396499 554571486 /nfs/dbraw/zinc/57/14/86/554571486.db2.gz ZBTCQEFBFLRGQL-HNNXBMFYSA-N 1 2 499.761 4.217 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008779206 554676234 /nfs/dbraw/zinc/67/62/34/554676234.db2.gz VDWFEIKQMTWKFS-XMMPIXPASA-N 1 2 499.007 4.428 50 30 JIEALO O=C(N=CNNc1cccc(Cl)[nH+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000008781893 554678898 /nfs/dbraw/zinc/67/88/98/554678898.db2.gz MWWBKVLSVDTCBO-UHFFFAOYSA-N 1 2 470.757 4.402 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008837456 554738366 /nfs/dbraw/zinc/73/83/66/554738366.db2.gz ORGYBXALYVPUTL-JBCNATCCSA-N 1 2 475.372 4.137 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000008926640 554823748 /nfs/dbraw/zinc/82/37/48/554823748.db2.gz QGFNIANOARCYCT-AREMUKBSSA-N 1 2 486.568 4.149 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000019898760 555534392 /nfs/dbraw/zinc/53/43/92/555534392.db2.gz MMXBMEUVORUVEV-NRFANRHFSA-N 1 2 475.372 4.294 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020064508 555624437 /nfs/dbraw/zinc/62/44/37/555624437.db2.gz ZIVRTHFBNAIBOQ-HSZRJFAPSA-N 1 2 468.981 4.203 50 30 JIEALO C=CCn1c(SC[C@H]2C[N@H+](Cc3ccccc3)CCO2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000025777028 556233505 /nfs/dbraw/zinc/23/35/05/556233505.db2.gz LTRINHFSVVNXTB-OAQYLSRUSA-N 1 2 451.552 4.032 50 30 JIEALO C=CCn1c(SC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000025777028 556233507 /nfs/dbraw/zinc/23/35/07/556233507.db2.gz LTRINHFSVVNXTB-OAQYLSRUSA-N 1 2 451.552 4.032 50 30 JIEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000102169236 569810411 /nfs/dbraw/zinc/81/04/11/569810411.db2.gz TYMBTIAANABPGR-CZNAVJSXSA-N 1 2 492.616 4.174 50 30 JIEALO COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccs1 ZINC000102737453 569818920 /nfs/dbraw/zinc/81/89/20/569818920.db2.gz YOEWXFFGHVHBCK-LFVOPCPISA-N 1 2 457.939 4.119 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000102875977 569826473 /nfs/dbraw/zinc/82/64/73/569826473.db2.gz VTOCRZIUKWZZEC-MRJHHRETSA-N 1 2 475.372 4.137 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102932959 569829018 /nfs/dbraw/zinc/82/90/18/569829018.db2.gz RGVOPAUBLMHEMU-HOGKFDNTSA-N 1 2 481.936 4.066 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102932959 569829019 /nfs/dbraw/zinc/82/90/19/569829019.db2.gz RGVOPAUBLMHEMU-HOGKFDNTSA-N 1 2 481.936 4.066 50 30 JIEALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)nc(C(C)C)[nH+]1 ZINC000009885598 195014631 /nfs/dbraw/zinc/01/46/31/195014631.db2.gz DVQNOWAUWUCLLC-GOSISDBHSA-N 1 2 466.655 4.260 50 30 JIEALO C[NH+]1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2C#N)CC1 ZINC000020813366 195228921 /nfs/dbraw/zinc/22/89/21/195228921.db2.gz WHJCTKBPBDANPJ-UHFFFAOYSA-N 1 2 452.580 4.354 50 30 JIEALO COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3CC[NH+](C)CC3)c2C#N)cc1 ZINC000020813201 195228956 /nfs/dbraw/zinc/22/89/56/195228956.db2.gz MHQTYAFFHAVFRM-UHFFFAOYSA-N 1 2 458.587 4.162 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102368724 130122127 /nfs/dbraw/zinc/12/21/27/130122127.db2.gz ZXNAENJFIMGSEC-NXLSWJSLSA-N 1 2 499.007 4.271 50 30 JIEALO COc1ccccc1[C@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000102529246 130182338 /nfs/dbraw/zinc/18/23/38/130182338.db2.gz QERHMGKHCWDJSR-MRJHHRETSA-N 1 2 496.361 4.166 50 30 JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3F)oc21 ZINC000102738781 130283376 /nfs/dbraw/zinc/28/33/76/130283376.db2.gz ZMQMTLHIVLNOQM-MOBKVPTQSA-N 1 2 475.476 4.289 50 30 JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C)o3)oc21 ZINC000102746811 130287923 /nfs/dbraw/zinc/28/79/23/130287923.db2.gz PAZUUNTURHTOGU-JBCNATCCSA-N 1 2 461.474 4.051 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102876648 130348740 /nfs/dbraw/zinc/34/87/40/130348740.db2.gz OHYZMSZVLIPHLC-MRJHHRETSA-N 1 2 451.910 4.057 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102876648 130348750 /nfs/dbraw/zinc/34/87/50/130348750.db2.gz OHYZMSZVLIPHLC-MRJHHRETSA-N 1 2 451.910 4.057 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102883850 130364357 /nfs/dbraw/zinc/36/43/57/130364357.db2.gz MWKUILXNZBERSD-JBCNATCCSA-N 1 2 451.548 4.245 50 30 JIEALO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102895250 130377296 /nfs/dbraw/zinc/37/72/96/130377296.db2.gz ZQOIYMFUBKRUDB-FYPOKDMHSA-N 1 2 487.556 4.117 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000009994037 519018972 /nfs/dbraw/zinc/01/89/72/519018972.db2.gz LSTCCBUQAMKWBD-AREMUKBSSA-N 1 2 490.600 4.169 50 30 JIEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009244284 519762053 /nfs/dbraw/zinc/76/20/53/519762053.db2.gz XMFNRYHLMDUIHU-VWLOTQADSA-N 1 2 496.579 4.161 50 30 JIEALO CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2)C1 ZINC000008427246 520541292 /nfs/dbraw/zinc/54/12/92/520541292.db2.gz GVNXAEHPPKWOEV-SYXCRGJESA-N 1 2 468.514 4.034 50 30 JIEALO CCOC(=O)c1c(/N=C/c2cc(Br)cc(OC)c2O)sc2c1CC[N@H+](C)C2 ZINC000009299935 521374675 /nfs/dbraw/zinc/37/46/75/521374675.db2.gz MJUCADPLJDBFPJ-ZVBGSRNCSA-N 1 2 453.358 4.140 50 30 JIEALO CCOC(=O)c1c(/N=C/c2cc(Br)cc(OC)c2O)sc2c1CC[N@@H+](C)C2 ZINC000009299935 521374681 /nfs/dbraw/zinc/37/46/81/521374681.db2.gz MJUCADPLJDBFPJ-ZVBGSRNCSA-N 1 2 453.358 4.140 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)c1 ZINC000009045743 525782459 /nfs/dbraw/zinc/78/24/59/525782459.db2.gz YGDPKXYTBSAIQP-OAQYLSRUSA-N 1 2 496.361 4.323 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)c1 ZINC000009045743 525782463 /nfs/dbraw/zinc/78/24/63/525782463.db2.gz YGDPKXYTBSAIQP-OAQYLSRUSA-N 1 2 496.361 4.323 50 30 JIEALO N#Cc1c2c(sc1NC(=O)CC[NH+]1CCN(Cc3nc4ccccc4s3)CC1)CCCC2 ZINC000022801397 526532104 /nfs/dbraw/zinc/53/21/04/526532104.db2.gz SDWBRRLICYJOSG-UHFFFAOYSA-N 1 2 465.648 4.255 50 30 JIEALO N#Cc1ccc(C[NH+]2CCN(Cc3nc(=O)c4c(-c5ccccc5Cl)csc4[nH]3)CC2)cc1 ZINC000022787830 526614879 /nfs/dbraw/zinc/61/48/79/526614879.db2.gz PNCQVSMNZPTLBC-UHFFFAOYSA-N 1 2 476.005 4.494 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102513406 535284335 /nfs/dbraw/zinc/28/43/35/535284335.db2.gz BOXPSSXLMVZIGN-MOBKVPTQSA-N 1 2 481.574 4.254 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)cc1Cl ZINC000102865103 536566439 /nfs/dbraw/zinc/56/64/39/536566439.db2.gz BYWWLBXZRYDMGK-JBCNATCCSA-N 1 2 469.900 4.196 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008779531 554676880 /nfs/dbraw/zinc/67/68/80/554676880.db2.gz BBXWMBWXMRYLSG-QHCPKHFHSA-N 1 2 484.980 4.039 50 30 JIEALO CC(C=Cc1ccc(N(C)C)cc1)=[NH+]NC(=N)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008809765 554688995 /nfs/dbraw/zinc/68/89/95/554688995.db2.gz TUEXEQJMCWREDJ-GJGWFLCUSA-N 1 2 469.998 4.385 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008858346 554755223 /nfs/dbraw/zinc/75/52/23/554755223.db2.gz NAGPUKWZJOFKFT-DEOSSOPVSA-N 1 2 499.007 4.429 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008858438 554755277 /nfs/dbraw/zinc/75/52/77/554755277.db2.gz UNVKRNNGUVRKPV-VWLOTQADSA-N 1 2 478.589 4.084 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)cc1 ZINC000008996510 554857308 /nfs/dbraw/zinc/85/73/08/554857308.db2.gz LFAOWKHIQWQPCO-OAQYLSRUSA-N 1 2 487.394 4.376 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020149712 555665364 /nfs/dbraw/zinc/66/53/64/555665364.db2.gz KWPNMLYAIHQPLM-VWLOTQADSA-N 1 2 490.556 4.132 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000020191008 555692035 /nfs/dbraw/zinc/69/20/35/555692035.db2.gz SDMDHESHSODIQL-NRFANRHFSA-N 1 2 485.378 4.154 50 30 JIEALO N#Cc1c2c(sc1NC(=O)C[N@H+]1CCCN(c3ccc(C(F)(F)F)cn3)CC1)CCCC2 ZINC000015523990 555913228 /nfs/dbraw/zinc/91/32/28/555913228.db2.gz TWPWLXLJRHXOOT-UHFFFAOYSA-N 1 2 463.529 4.063 50 30 JIEALO N#Cc1c2c(sc1NC(=O)C[N@@H+]1CCCN(c3ccc(C(F)(F)F)cn3)CC1)CCCC2 ZINC000015523990 555913230 /nfs/dbraw/zinc/91/32/30/555913230.db2.gz TWPWLXLJRHXOOT-UHFFFAOYSA-N 1 2 463.529 4.063 50 30 JIEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023332774 556043287 /nfs/dbraw/zinc/04/32/87/556043287.db2.gz RKSHWWADWHVEQD-MUUNZHRXSA-N 1 2 469.585 4.212 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(OC)c2)cc1 ZINC000016805742 556162078 /nfs/dbraw/zinc/16/20/78/556162078.db2.gz GDYBPRYVEBGVKF-DEOSSOPVSA-N 1 2 473.529 4.125 50 30 JIEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)c1C#N ZINC000017308159 556256392 /nfs/dbraw/zinc/25/63/92/556256392.db2.gz NVZINIMFHGTZSD-LJQANCHMSA-N 1 2 452.580 4.299 50 30 JIEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)c1C#N ZINC000017308159 556256396 /nfs/dbraw/zinc/25/63/96/556256396.db2.gz NVZINIMFHGTZSD-LJQANCHMSA-N 1 2 452.580 4.299 50 30 JIEALO Oc1c(Br)cc(Br)cc1/C=N/N1CC[NH+](Cc2ccccc2)CC1 ZINC000019800603 556377884 /nfs/dbraw/zinc/37/78/84/556377884.db2.gz GDLYESHVJHYNEC-CIAFOILYSA-N 1 2 453.178 4.069 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000085945408 569716679 /nfs/dbraw/zinc/71/66/79/569716679.db2.gz WZFAPWTYBZOIFX-HSZRJFAPSA-N 1 2 457.486 4.307 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 ZINC000101100205 569782742 /nfs/dbraw/zinc/78/27/42/569782742.db2.gz JKPUOGULYQAUAB-YDJIHCHBSA-N 1 2 484.325 4.297 50 30 JIEALO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1 ZINC000101100205 569782743 /nfs/dbraw/zinc/78/27/43/569782743.db2.gz JKPUOGULYQAUAB-YDJIHCHBSA-N 1 2 484.325 4.297 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101287378 569789503 /nfs/dbraw/zinc/78/95/03/569789503.db2.gz IVSODWUNBGAPAB-SBXHHDGASA-N 1 2 496.991 4.049 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294022 569789828 /nfs/dbraw/zinc/78/98/28/569789828.db2.gz WTDISFSBTWBGFZ-AYWGPLOBSA-N 1 2 461.493 4.099 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294022 569789829 /nfs/dbraw/zinc/78/98/29/569789829.db2.gz WTDISFSBTWBGFZ-AYWGPLOBSA-N 1 2 461.493 4.099 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313560 569792135 /nfs/dbraw/zinc/79/21/35/569792135.db2.gz OQPKSGAVLADKCH-NPJIAGGLSA-N 1 2 487.556 4.359 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313560 569792137 /nfs/dbraw/zinc/79/21/37/569792137.db2.gz OQPKSGAVLADKCH-NPJIAGGLSA-N 1 2 487.556 4.359 50 30 JIEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000102169241 569810414 /nfs/dbraw/zinc/81/04/14/569810414.db2.gz TYMBTIAANABPGR-CJJGVWJISA-N 1 2 492.616 4.174 50 30 JIEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102169889 569810631 /nfs/dbraw/zinc/81/06/31/569810631.db2.gz SWXSAXJLOBHEGK-IUKMQXEJSA-N 1 2 496.579 4.005 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102856575 569824586 /nfs/dbraw/zinc/82/45/86/569824586.db2.gz BQEPEPOZZURNRY-NXLSWJSLSA-N 1 2 487.512 4.159 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102861334 569824985 /nfs/dbraw/zinc/82/49/85/569824985.db2.gz YJVJVCMGQUENKR-MOBKVPTQSA-N 1 2 483.634 4.027 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000102927631 569826961 /nfs/dbraw/zinc/82/69/61/569826961.db2.gz MLRVSQFIXPLXTQ-JBCNATCCSA-N 1 2 469.925 4.349 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102929970 569827850 /nfs/dbraw/zinc/82/78/50/569827850.db2.gz YREQCYCAIOXYOY-JBCNATCCSA-N 1 2 496.361 4.166 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102929970 569827852 /nfs/dbraw/zinc/82/78/52/569827852.db2.gz YREQCYCAIOXYOY-JBCNATCCSA-N 1 2 496.361 4.166 50 30 JIEALO N#C/C(C(N)=O)=c1/cc([NH2+]C2CCCCC2)cc2c1=N[C@@]13CCCC[C@H]1CC1=C(CCCC1)N23 ZINC000104042210 569839961 /nfs/dbraw/zinc/83/99/61/569839961.db2.gz DZVVMIPMTURVNU-WTPAYDBVSA-N 1 2 457.622 4.149 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000104204220 569843035 /nfs/dbraw/zinc/84/30/35/569843035.db2.gz WFFXPYVREHULGH-LFVOPCPISA-N 1 2 481.401 4.199 50 30 JIEALO COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCC[NH+]2CCOCC2)cc1Cl ZINC000046134523 569844928 /nfs/dbraw/zinc/84/49/28/569844928.db2.gz NJMNUAUIUKGDGG-UHFFFAOYSA-N 1 2 473.017 4.176 50 30 JIEALO CC(C)c1ccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046134223 569844957 /nfs/dbraw/zinc/84/49/57/569844957.db2.gz YDOUQMZBTSOYJV-UHFFFAOYSA-N 1 2 462.516 4.359 50 30 JIEALO Cn1cc[nH+]c1[C@@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N ZINC000218439876 569883370 /nfs/dbraw/zinc/88/33/70/569883370.db2.gz ZZZIFTFDIKSPJL-OAQYLSRUSA-N 1 2 461.978 4.499 50 30 JIEALO CCCc1nc(N2CC[NH+](CC(=O)Nc3cccc4ccccc43)CC2)c(C#N)c2c1CCC2 ZINC000009435795 194782916 /nfs/dbraw/zinc/78/29/16/194782916.db2.gz BECRNERIIXOMQG-UHFFFAOYSA-N 1 2 453.590 4.308 50 30 JIEALO COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH+]c[nH]1 ZINC000012652049 195076580 /nfs/dbraw/zinc/07/65/80/195076580.db2.gz QUYNUFCCMOEDBD-NDEPHWFRSA-N 1 2 499.615 4.394 50 30 JIEALO COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c[nH+]1 ZINC000012652049 195076581 /nfs/dbraw/zinc/07/65/81/195076581.db2.gz QUYNUFCCMOEDBD-NDEPHWFRSA-N 1 2 499.615 4.394 50 30 JIEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+](C)[C@H](C)c2nc3ccccc3s2)c1C#N ZINC000058175424 195371779 /nfs/dbraw/zinc/37/17/79/195371779.db2.gz HVHIVAVBXLLHLR-MSOLQXFVSA-N 1 2 451.596 4.397 50 30 JIEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+](C)[C@H](C)c2nc3ccccc3s2)c1C#N ZINC000058175424 195371781 /nfs/dbraw/zinc/37/17/81/195371781.db2.gz HVHIVAVBXLLHLR-MSOLQXFVSA-N 1 2 451.596 4.397 50 30 JIEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)c(C)c1 ZINC000102713016 130259457 /nfs/dbraw/zinc/25/94/57/130259457.db2.gz AWWSDTPROZQXGS-SBXHHDGASA-N 1 2 498.645 4.379 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)s1 ZINC000102741861 130286114 /nfs/dbraw/zinc/28/61/14/130286114.db2.gz KSZHMOJBBPKEMX-GHNGSUTGSA-N 1 2 456.955 4.122 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000102803729 130311370 /nfs/dbraw/zinc/31/13/70/130311370.db2.gz LQYZWGHQOOBNRZ-JBCNATCCSA-N 1 2 481.936 4.066 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102880879 130357490 /nfs/dbraw/zinc/35/74/90/130357490.db2.gz NDCGJCBBPNKPBG-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102880879 130357493 /nfs/dbraw/zinc/35/74/93/130357493.db2.gz NDCGJCBBPNKPBG-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH+]c[nH]1)[C@@H]2c1ccccc1 ZINC000009356381 520264548 /nfs/dbraw/zinc/26/45/48/520264548.db2.gz GEWSRJYOPMNDOY-HHHXNRCGSA-N 1 2 469.589 4.385 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c[nH+]1)[C@@H]2c1ccccc1 ZINC000009356381 520264558 /nfs/dbraw/zinc/26/45/58/520264558.db2.gz GEWSRJYOPMNDOY-HHHXNRCGSA-N 1 2 469.589 4.385 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000009993830 520325370 /nfs/dbraw/zinc/32/53/70/520325370.db2.gz DWHNCPCYDFOGGC-RUZDIDTESA-N 1 2 496.579 4.224 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000009994304 520325551 /nfs/dbraw/zinc/32/55/51/520325551.db2.gz BQIJBNGRFKMJLX-VWLOTQADSA-N 1 2 496.579 4.224 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)cc1C ZINC000009993838 520327381 /nfs/dbraw/zinc/32/73/81/520327381.db2.gz YENOPWRYTGZPLK-VWLOTQADSA-N 1 2 496.579 4.224 50 30 JIEALO CCOc1cc(C#N)ccc1O[C@H]1C(=O)N(CC(C)(C)[NH+]2CCOCC2)[C@H]1c1ccc(Cl)s1 ZINC000048235907 520653480 /nfs/dbraw/zinc/65/34/80/520653480.db2.gz ABJRKILYCWXZEZ-FCHUYYIVSA-N 1 2 490.025 4.114 50 30 JIEALO CCOc1cc(C#N)ccc1O[C@H]1C(=O)N(CC(C)(C)[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)s1 ZINC000048235910 520654054 /nfs/dbraw/zinc/65/40/54/520654054.db2.gz ABJRKILYCWXZEZ-FGZHOGPDSA-N 1 2 490.025 4.114 50 30 JIEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1 ZINC000009019886 525367221 /nfs/dbraw/zinc/36/72/21/525367221.db2.gz YQKVHCFDGFYTCM-XMMPIXPASA-N 1 2 498.645 4.392 50 30 JIEALO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000009008714 525367988 /nfs/dbraw/zinc/36/79/88/525367988.db2.gz SLYGDKYYGUYADN-AREMUKBSSA-N 1 2 492.616 4.330 50 30 JIEALO Cc1sc2[nH]c(CN3CC[NH+](Cc4ccc(C#N)cc4)CC3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000022798205 526892724 /nfs/dbraw/zinc/89/27/24/526892724.db2.gz AAINREOLJFXBJZ-UHFFFAOYSA-N 1 2 469.614 4.458 50 30 JIEALO Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(c2cccc(C)c2)C1=O ZINC000016571266 527528584 /nfs/dbraw/zinc/52/85/84/527528584.db2.gz BFSMFQYOCLWWFG-UHFFFAOYSA-O 1 2 483.523 4.180 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000009046609 527672157 /nfs/dbraw/zinc/67/21/57/527672157.db2.gz GHEJDKDESUFJIT-FQEVSTJZSA-N 1 2 484.325 4.453 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000008817694 554700868 /nfs/dbraw/zinc/70/08/68/554700868.db2.gz OKSBEVDGNHMIIQ-QFIPXVFZSA-N 1 2 497.661 4.358 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000008838116 554739580 /nfs/dbraw/zinc/73/95/80/554739580.db2.gz ZJEVJGYITCRAAT-JOCHJYFZSA-N 1 2 481.574 4.411 50 30 JIEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c1C#N ZINC000009257465 555033478 /nfs/dbraw/zinc/03/34/78/555033478.db2.gz KEDYKMKLXGBZLC-IBGZPJMESA-N 1 2 487.589 4.015 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020057212 555620247 /nfs/dbraw/zinc/62/02/47/555620247.db2.gz JVXLLDJMCSPETD-VWLOTQADSA-N 1 2 478.589 4.083 50 30 JIEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccc(Cl)cc1 ZINC000020309355 555766130 /nfs/dbraw/zinc/76/61/30/555766130.db2.gz BHQRAESXMWOFFM-NRFANRHFSA-N 1 2 450.922 4.339 50 30 JIEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+](CCOC)CCOC)C2=O)c2cc(OC)ccc21 ZINC000028182851 556316898 /nfs/dbraw/zinc/31/68/98/556316898.db2.gz QOBKQFOEWKCZKT-QFEZKATASA-N 1 2 480.561 4.086 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000095483810 569725300 /nfs/dbraw/zinc/72/53/00/569725300.db2.gz OJKKAPSSTBWOSG-XMMPIXPASA-N 1 2 493.535 4.488 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000096101651 569732647 /nfs/dbraw/zinc/73/26/47/569732647.db2.gz NOOACHUODIYYDO-QHCPKHFHSA-N 1 2 479.508 4.098 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000096101651 569732649 /nfs/dbraw/zinc/73/26/49/569732649.db2.gz NOOACHUODIYYDO-QHCPKHFHSA-N 1 2 479.508 4.098 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2OC)cc1 ZINC000096101695 569732686 /nfs/dbraw/zinc/73/26/86/569732686.db2.gz FCRFQWJFHSEQLD-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000101062498 569780744 /nfs/dbraw/zinc/78/07/44/569780744.db2.gz ARVZGCWTQPNWLS-NHFXJNLRSA-N 1 2 466.335 4.158 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000101062498 569780745 /nfs/dbraw/zinc/78/07/45/569780745.db2.gz ARVZGCWTQPNWLS-NHFXJNLRSA-N 1 2 466.335 4.158 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101293896 569789864 /nfs/dbraw/zinc/78/98/64/569789864.db2.gz HNNNEXFRIDWOIT-NXLSWJSLSA-N 1 2 457.530 4.268 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101293896 569789865 /nfs/dbraw/zinc/78/98/65/569789865.db2.gz HNNNEXFRIDWOIT-NXLSWJSLSA-N 1 2 457.530 4.268 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102865255 569825539 /nfs/dbraw/zinc/82/55/39/569825539.db2.gz AHRPWBIPHALMSN-HOGKFDNTSA-N 1 2 481.936 4.066 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102865255 569825540 /nfs/dbraw/zinc/82/55/40/569825540.db2.gz AHRPWBIPHALMSN-HOGKFDNTSA-N 1 2 481.936 4.066 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000102929624 569827884 /nfs/dbraw/zinc/82/78/84/569827884.db2.gz GLWJMKRDBQNRAW-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000102929624 569827886 /nfs/dbraw/zinc/82/78/86/569827886.db2.gz GLWJMKRDBQNRAW-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO Cc1cc(Cl)ccc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCC[NH+]1CCOCC1 ZINC000046140690 569845039 /nfs/dbraw/zinc/84/50/39/569845039.db2.gz DMVCLKUJPCPTFJ-UHFFFAOYSA-N 1 2 457.018 4.476 50 30 JIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374220 130124601 /nfs/dbraw/zinc/12/46/01/130124601.db2.gz FRBBABAALYNJDP-AYWGPLOBSA-N 1 2 463.509 4.321 50 30 JIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374220 130124603 /nfs/dbraw/zinc/12/46/03/130124603.db2.gz FRBBABAALYNJDP-AYWGPLOBSA-N 1 2 463.509 4.321 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(OC)c2)cc1Cl ZINC000102494213 130148769 /nfs/dbraw/zinc/14/87/69/130148769.db2.gz MSDQAUGVYBIZJB-ZHHPLPSFSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(OC)c2)cc1Cl ZINC000102494213 130148773 /nfs/dbraw/zinc/14/87/73/130148773.db2.gz MSDQAUGVYBIZJB-ZHHPLPSFSA-N 1 2 495.963 4.456 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102518052 130170781 /nfs/dbraw/zinc/17/07/81/130170781.db2.gz CEJGNLQGKLZEPG-NPJIAGGLSA-N 1 2 462.590 4.262 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000102572973 130214725 /nfs/dbraw/zinc/21/47/25/130214725.db2.gz HVQHCBMKMLWBBL-NHFXJNLRSA-N 1 2 457.368 4.213 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000102706640 130252978 /nfs/dbraw/zinc/25/29/78/130252978.db2.gz ZLQQXQRXGKUQGY-IUKMQXEJSA-N 1 2 480.605 4.499 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102858999 130329440 /nfs/dbraw/zinc/32/94/40/130329440.db2.gz NIRFZILRJHQHKX-SBXHHDGASA-N 1 2 493.535 4.332 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102858999 130329442 /nfs/dbraw/zinc/32/94/42/130329442.db2.gz NIRFZILRJHQHKX-SBXHHDGASA-N 1 2 493.535 4.332 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2OC)cc1 ZINC000102929660 130405670 /nfs/dbraw/zinc/40/56/70/130405670.db2.gz ILTNHLFMNQKHNB-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)c(C)c1 ZINC000009994306 520325409 /nfs/dbraw/zinc/32/54/09/520325409.db2.gz QAVLKQAUNOFPAM-VWLOTQADSA-N 1 2 496.579 4.224 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1 ZINC000009994305 520326092 /nfs/dbraw/zinc/32/60/92/520326092.db2.gz QAVLKQAUNOFPAM-RUZDIDTESA-N 1 2 496.579 4.224 50 30 JIEALO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000016735535 520907894 /nfs/dbraw/zinc/90/78/94/520907894.db2.gz RQOGNVAVMGANHH-XMMPIXPASA-N 1 2 482.577 4.068 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000008838117 521269630 /nfs/dbraw/zinc/26/96/30/521269630.db2.gz ZJEVJGYITCRAAT-QFIPXVFZSA-N 1 2 481.574 4.411 50 30 JIEALO COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000021046716 523268380 /nfs/dbraw/zinc/26/83/80/523268380.db2.gz KTOQYCGNUUMWJN-UHFFFAOYSA-N 1 2 486.616 4.406 50 30 JIEALO Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)c1C ZINC000002923676 524665587 /nfs/dbraw/zinc/66/55/87/524665587.db2.gz PPMOYKVDXQXHNP-GNVQSUKOSA-N 1 2 469.614 4.357 50 30 JIEALO Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)c1C ZINC000002923676 524665601 /nfs/dbraw/zinc/66/56/01/524665601.db2.gz PPMOYKVDXQXHNP-GNVQSUKOSA-N 1 2 469.614 4.357 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009065014 525221113 /nfs/dbraw/zinc/22/11/13/525221113.db2.gz KMDNWBMIVJXNRJ-XMMPIXPASA-N 1 2 475.545 4.348 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009065014 525221121 /nfs/dbraw/zinc/22/11/21/525221121.db2.gz KMDNWBMIVJXNRJ-XMMPIXPASA-N 1 2 475.545 4.348 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009065011 525389466 /nfs/dbraw/zinc/38/94/66/525389466.db2.gz KMDNWBMIVJXNRJ-DEOSSOPVSA-N 1 2 475.545 4.348 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009065011 525389478 /nfs/dbraw/zinc/38/94/78/525389478.db2.gz KMDNWBMIVJXNRJ-DEOSSOPVSA-N 1 2 475.545 4.348 50 30 JIEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCN(c4ccccc4F)CC3)C2=O)c1OC ZINC000041585456 525767660 /nfs/dbraw/zinc/76/76/60/525767660.db2.gz FZEJKJOURYFERH-XYGWBWBKSA-N 1 2 490.531 4.487 50 30 JIEALO COc1cccc(NC(NC(=O)c2ccc(NC(C)=O)cc2)=[NH+]CCc2c[nH]c3ccccc23)c1 ZINC000015728930 525777752 /nfs/dbraw/zinc/77/77/52/525777752.db2.gz ZRDQDXUPDIQXJM-UHFFFAOYSA-N 1 2 469.545 4.385 50 30 biogenic JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)ccc1OCC(C)C ZINC000009044302 526198071 /nfs/dbraw/zinc/19/80/71/526198071.db2.gz QRKNZCURUZFBHV-AREMUKBSSA-N 1 2 492.616 4.330 50 30 JIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCC(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)CC2)cc1 ZINC000048278139 526613267 /nfs/dbraw/zinc/61/32/67/526613267.db2.gz VBHDUOVXJHKSTN-MFMCTBQISA-N 1 2 492.623 4.383 50 30 JIEALO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000001100559 553907913 /nfs/dbraw/zinc/90/79/13/553907913.db2.gz UUHKDTZBOSQFGZ-JOCHJYFZSA-N 1 2 460.490 4.077 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001154138 553918001 /nfs/dbraw/zinc/91/80/01/553918001.db2.gz ARAWPHWWDJNHQB-HSZRJFAPSA-N 1 2 490.516 4.247 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000008859478 554756026 /nfs/dbraw/zinc/75/60/26/554756026.db2.gz BTCIWZJJPLYWMB-QFIPXVFZSA-N 1 2 483.634 4.184 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc3ccccc32)cc1 ZINC000008926641 554823647 /nfs/dbraw/zinc/82/36/47/554823647.db2.gz QGFNIANOARCYCT-SANMLTNESA-N 1 2 486.568 4.149 50 30 JIEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c1C#N ZINC000009257467 555033440 /nfs/dbraw/zinc/03/34/40/555033440.db2.gz KEDYKMKLXGBZLC-LJQANCHMSA-N 1 2 487.589 4.015 50 30 JIEALO C[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009793180 555511661 /nfs/dbraw/zinc/51/16/61/555511661.db2.gz KFUUUCWCAKYTRO-CYBMUJFWSA-N 1 2 470.599 4.182 50 30 JIEALO C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019944124 555562315 /nfs/dbraw/zinc/56/23/15/555562315.db2.gz BCPYWZBXNGLXRE-OAQYLSRUSA-N 1 2 472.633 4.295 50 30 JIEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020102680 555635017 /nfs/dbraw/zinc/63/50/17/555635017.db2.gz NAHRZQDTWCKADS-QFIPXVFZSA-N 1 2 468.619 4.346 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934725 556072199 /nfs/dbraw/zinc/07/21/99/556072199.db2.gz GBWZUEVDMKNXLU-MHECFPHRSA-N 1 2 457.530 4.184 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934725 556072202 /nfs/dbraw/zinc/07/22/02/556072202.db2.gz GBWZUEVDMKNXLU-MHECFPHRSA-N 1 2 457.530 4.184 50 30 JIEALO CCOC(=O)C1CCN(c2c([N+](=O)[O-])c(C=[NH+]Nc3ccccc3)nn2-c2ccccc2)CC1 ZINC000027571587 556298500 /nfs/dbraw/zinc/29/85/00/556298500.db2.gz AMLJWHQFPOKTNR-UQQQWYQISA-N 1 2 462.510 4.006 50 30 JIEALO CCCCCCCSc1nsc(NC(=O)C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1 ZINC000029749061 556356392 /nfs/dbraw/zinc/35/63/92/556356392.db2.gz IMUDZFUVAKOPGL-SJORKVTESA-N 1 2 461.657 4.470 50 30 biogenic JIEALO CCCCCCCSc1nsc(NC(=O)C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1 ZINC000029749061 556356398 /nfs/dbraw/zinc/35/63/98/556356398.db2.gz IMUDZFUVAKOPGL-SJORKVTESA-N 1 2 461.657 4.470 50 30 biogenic JIEALO C#CC[N@@H+](CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@H]1CCc2ccccc21 ZINC000032934462 556549794 /nfs/dbraw/zinc/54/97/94/556549794.db2.gz HJIWNKWKRPORGH-MHZLTWQESA-N 1 2 463.581 4.343 50 30 JIEALO C#CC[N@H+](CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@H]1CCc2ccccc21 ZINC000032934462 556549798 /nfs/dbraw/zinc/54/97/98/556549798.db2.gz HJIWNKWKRPORGH-MHZLTWQESA-N 1 2 463.581 4.343 50 30 JIEALO N#C[C@H](c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1cccs1 ZINC000055414556 569591897 /nfs/dbraw/zinc/59/18/97/569591897.db2.gz GZJVDUJQNYFZGG-JOCHJYFZSA-N 1 2 489.626 4.052 50 30 JIEALO C=CC[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4cccc(OC)c4)cc3F)n2)CC1 ZINC000034723060 569652554 /nfs/dbraw/zinc/65/25/54/569652554.db2.gz IUAKIPHCDLAERE-UHFFFAOYSA-N 1 2 467.566 4.481 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000086053411 569717063 /nfs/dbraw/zinc/71/70/63/569717063.db2.gz VPXGMJZAWKVFDS-OAQYLSRUSA-N 1 2 496.907 4.122 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)c1 ZINC000102864170 569825392 /nfs/dbraw/zinc/82/53/92/569825392.db2.gz OZAZVNMCJZZKEV-MRJHHRETSA-N 1 2 496.361 4.166 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)c1 ZINC000102864170 569825393 /nfs/dbraw/zinc/82/53/93/569825393.db2.gz OZAZVNMCJZZKEV-MRJHHRETSA-N 1 2 496.361 4.166 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102865258 569825581 /nfs/dbraw/zinc/82/55/81/569825581.db2.gz AHRPWBIPHALMSN-MOBKVPTQSA-N 1 2 481.936 4.066 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102865258 569825582 /nfs/dbraw/zinc/82/55/82/569825582.db2.gz AHRPWBIPHALMSN-MOBKVPTQSA-N 1 2 481.936 4.066 50 30 JIEALO Cn1c2ccccc2[nH+]c1CCN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N ZINC000218488411 569883438 /nfs/dbraw/zinc/88/34/38/569883438.db2.gz HZSSLXDQWDKUNT-UHFFFAOYSA-N 1 2 494.418 4.214 50 30 JIEALO CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2)C1 ZINC000252606810 570085579 /nfs/dbraw/zinc/08/55/79/570085579.db2.gz GVNXAEHPPKWOEV-KRWDZBQOSA-N 1 2 468.514 4.034 50 30 JIEALO COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH+]c[nH]1 ZINC000012652052 195076451 /nfs/dbraw/zinc/07/64/51/195076451.db2.gz QUYNUFCCMOEDBD-MUUNZHRXSA-N 1 2 499.615 4.394 50 30 JIEALO COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c[nH+]1 ZINC000012652052 195076455 /nfs/dbraw/zinc/07/64/55/195076455.db2.gz QUYNUFCCMOEDBD-MUUNZHRXSA-N 1 2 499.615 4.394 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102496252 130150668 /nfs/dbraw/zinc/15/06/68/130150668.db2.gz WURQLFHJNPSEOJ-NXLSWJSLSA-N 1 2 475.545 4.111 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102496252 130150669 /nfs/dbraw/zinc/15/06/69/130150669.db2.gz WURQLFHJNPSEOJ-NXLSWJSLSA-N 1 2 475.545 4.111 50 30 JIEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1C ZINC000102532478 130185839 /nfs/dbraw/zinc/18/58/39/130185839.db2.gz CNLOYBMAHYKVMV-NXLSWJSLSA-N 1 2 498.645 4.379 50 30 JIEALO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102895246 130377466 /nfs/dbraw/zinc/37/74/66/130377466.db2.gz ZQOIYMFUBKRUDB-CRJQIMHWSA-N 1 2 487.556 4.117 50 30 JIEALO C=CCO[C@H](C[NH+]1CCN(C(=O)c2cc(C)nc(Cl)c2)CC1)c1cccc(N2CCCC2)c1 ZINC000022663282 518999210 /nfs/dbraw/zinc/99/92/10/518999210.db2.gz ZBXIKFDBVMUTKU-XMMPIXPASA-N 1 2 469.029 4.345 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009360719 519043432 /nfs/dbraw/zinc/04/34/32/519043432.db2.gz BMISTHYTCVBAJW-AFMDSPMNSA-N 1 2 499.567 4.440 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009360719 519043439 /nfs/dbraw/zinc/04/34/39/519043439.db2.gz BMISTHYTCVBAJW-AFMDSPMNSA-N 1 2 499.567 4.440 50 30 JIEALO C=CCn1c(SCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)nnc1-c1cc2ccccc2o1 ZINC000020416232 519216498 /nfs/dbraw/zinc/21/64/98/519216498.db2.gz TYTZECRBOVJTGN-UHFFFAOYSA-N 1 2 489.601 4.440 50 30 JIEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009353590 519839451 /nfs/dbraw/zinc/83/94/51/519839451.db2.gz BJYTXMNBXWIOAF-RUZDIDTESA-N 1 2 487.556 4.446 50 30 JIEALO COc1ccc(C[N@H+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)c(OC)c1OC ZINC000014920179 524003020 /nfs/dbraw/zinc/00/30/20/524003020.db2.gz PANJVTZIAIIMRJ-UHFFFAOYSA-N 1 2 476.577 4.121 50 30 JIEALO COc1ccc(C[N@@H+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)c(OC)c1OC ZINC000014920179 524003023 /nfs/dbraw/zinc/00/30/23/524003023.db2.gz PANJVTZIAIIMRJ-UHFFFAOYSA-N 1 2 476.577 4.121 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000010013888 524108342 /nfs/dbraw/zinc/10/83/42/524108342.db2.gz RHKNDDNJJWOEEM-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000010013888 524108345 /nfs/dbraw/zinc/10/83/45/524108345.db2.gz RHKNDDNJJWOEEM-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000009375217 525219844 /nfs/dbraw/zinc/21/98/44/525219844.db2.gz WQWPTEUCFQTTSA-XMMPIXPASA-N 1 2 487.512 4.315 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000009178663 525782485 /nfs/dbraw/zinc/78/24/85/525782485.db2.gz RPKNZZZTFGJAMT-OAQYLSRUSA-N 1 2 496.361 4.323 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000009178663 525782487 /nfs/dbraw/zinc/78/24/87/525782487.db2.gz RPKNZZZTFGJAMT-OAQYLSRUSA-N 1 2 496.361 4.323 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)c1 ZINC000009045737 525783271 /nfs/dbraw/zinc/78/32/71/525783271.db2.gz YGDPKXYTBSAIQP-NRFANRHFSA-N 1 2 496.361 4.323 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)c1 ZINC000009045737 525783281 /nfs/dbraw/zinc/78/32/81/525783281.db2.gz YGDPKXYTBSAIQP-NRFANRHFSA-N 1 2 496.361 4.323 50 30 JIEALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000009127212 526014873 /nfs/dbraw/zinc/01/48/73/526014873.db2.gz VWBAWMDNOXHZDQ-JKSUJKDBSA-N 1 2 461.035 4.367 50 30 JIEALO C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022785484 526183004 /nfs/dbraw/zinc/18/30/04/526183004.db2.gz ARUCSKROOJOHAM-GOSISDBHSA-N 1 2 455.587 4.402 50 30 JIEALO Cn1ncc(NC(=O)ONC(=[NH2+])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-n1cccc1 ZINC000008618079 527573593 /nfs/dbraw/zinc/57/35/93/527573593.db2.gz IPORFPMJCVHPSZ-UHFFFAOYSA-N 1 2 460.338 4.117 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102487166 535417403 /nfs/dbraw/zinc/41/74/03/535417403.db2.gz KGZUBDODJUWYFS-HOGKFDNTSA-N 1 2 465.937 4.447 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102487166 535417406 /nfs/dbraw/zinc/41/74/06/535417406.db2.gz KGZUBDODJUWYFS-HOGKFDNTSA-N 1 2 465.937 4.447 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccco2)cc1Cl ZINC000013282852 555370883 /nfs/dbraw/zinc/37/08/83/555370883.db2.gz GAMRADIUAVFJTQ-HXUWFJFHSA-N 1 2 455.898 4.197 50 30 JIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000009577818 555377049 /nfs/dbraw/zinc/37/70/49/555377049.db2.gz DNQYHKUVZKQISR-INIZCTEOSA-N 1 2 494.617 4.295 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1C ZINC000013427154 555399940 /nfs/dbraw/zinc/39/99/40/555399940.db2.gz IKIURODIMQUIMJ-VWLOTQADSA-N 1 2 478.589 4.084 50 30 JIEALO Cc1ccc(C[NH+]2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)cc1 ZINC000019849073 555510842 /nfs/dbraw/zinc/51/08/42/555510842.db2.gz ITDHDJYCNGMZGP-WSDLNYQXSA-N 1 2 467.205 4.377 50 30 JIEALO C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009793177 555511647 /nfs/dbraw/zinc/51/16/47/555511647.db2.gz KFUUUCWCAKYTRO-ZDUSSCGKSA-N 1 2 470.599 4.182 50 30 JIEALO CCCc1nc(N2CC[NH+](CC(=O)NC(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000013609950 555533705 /nfs/dbraw/zinc/53/37/05/555533705.db2.gz BYMKPGGWUWKAMD-UHFFFAOYSA-N 1 2 493.655 4.422 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000020132336 555656999 /nfs/dbraw/zinc/65/69/99/555656999.db2.gz JLRISQJBIWNDMV-RUZDIDTESA-N 1 2 492.616 4.293 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000020132340 555657058 /nfs/dbraw/zinc/65/70/58/555657058.db2.gz JLRISQJBIWNDMV-VWLOTQADSA-N 1 2 492.616 4.293 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000020150038 555666080 /nfs/dbraw/zinc/66/60/80/555666080.db2.gz DNMHMOOPXPYHIQ-VWLOTQADSA-N 1 2 478.589 4.119 50 30 JIEALO N#Cc1c2c(sc1NC(=O)CC[NH+]1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)CCC2 ZINC000022198434 555884151 /nfs/dbraw/zinc/88/41/51/555884151.db2.gz ABZJVJSSJGSVIE-UHFFFAOYSA-N 1 2 483.947 4.326 50 30 JIEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccccc3OC)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023430870 556055517 /nfs/dbraw/zinc/05/55/17/556055517.db2.gz FLVHTBRJFALDJI-NDEPHWFRSA-N 1 2 485.584 4.291 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000018114679 556289321 /nfs/dbraw/zinc/28/93/21/556289321.db2.gz ZZCXNETWKCOBOZ-RUZDIDTESA-N 1 2 462.590 4.419 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)cc1 ZINC000013127708 556344229 /nfs/dbraw/zinc/34/42/29/556344229.db2.gz JFIPTBULLKISNK-OAQYLSRUSA-N 1 2 451.548 4.402 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000095190838 569721957 /nfs/dbraw/zinc/72/19/57/569721957.db2.gz YIPKJWXYPUFNLK-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000095190838 569721959 /nfs/dbraw/zinc/72/19/59/569721959.db2.gz YIPKJWXYPUFNLK-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000096101677 569732749 /nfs/dbraw/zinc/73/27/49/569732749.db2.gz FLAYATLIAJZVNM-HSZRJFAPSA-N 1 2 463.509 4.480 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000096101677 569732750 /nfs/dbraw/zinc/73/27/50/569732750.db2.gz FLAYATLIAJZVNM-HSZRJFAPSA-N 1 2 463.509 4.480 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 ZINC000096300448 130053966 /nfs/dbraw/zinc/05/39/66/130053966.db2.gz KFVILECOKNVZIX-HXUWFJFHSA-N 1 2 484.325 4.453 50 30 JIEALO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1 ZINC000096300448 130053969 /nfs/dbraw/zinc/05/39/69/130053969.db2.gz KFVILECOKNVZIX-HXUWFJFHSA-N 1 2 484.325 4.453 50 30 JIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374365 130124640 /nfs/dbraw/zinc/12/46/40/130124640.db2.gz LJCCHPBIJOBIMK-MRJHHRETSA-N 1 2 451.548 4.244 50 30 JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(C)o3)oc21 ZINC000102746813 130287961 /nfs/dbraw/zinc/28/79/61/130287961.db2.gz PAZUUNTURHTOGU-MRJHHRETSA-N 1 2 461.474 4.051 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000102803731 130311269 /nfs/dbraw/zinc/31/12/69/130311269.db2.gz LQYZWGHQOOBNRZ-MRJHHRETSA-N 1 2 481.936 4.066 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102867513 130340751 /nfs/dbraw/zinc/34/07/51/130340751.db2.gz VEAJDPQPRDKMOX-CRJQIMHWSA-N 1 2 471.557 4.281 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102867513 130340753 /nfs/dbraw/zinc/34/07/53/130340753.db2.gz VEAJDPQPRDKMOX-CRJQIMHWSA-N 1 2 471.557 4.281 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102882520 130360926 /nfs/dbraw/zinc/36/09/26/130360926.db2.gz ZNMSRWCHZKKNGE-AYWGPLOBSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102882520 130360929 /nfs/dbraw/zinc/36/09/29/130360929.db2.gz ZNMSRWCHZKKNGE-AYWGPLOBSA-N 1 2 495.963 4.456 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Cl)c1 ZINC000102925661 130396807 /nfs/dbraw/zinc/39/68/07/130396807.db2.gz GFRCVJQJNIJWJL-HFEWCJDKSA-N 1 2 475.936 4.005 50 30 JIEALO C=CCO[C@@H](C[NH+]1CCN(C(=O)c2cc(C)nc(Cl)c2)CC1)c1cccc(N2CCCC2)c1 ZINC000022663286 518998501 /nfs/dbraw/zinc/99/85/01/518998501.db2.gz ZBXIKFDBVMUTKU-DEOSSOPVSA-N 1 2 469.029 4.345 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009008615 519021607 /nfs/dbraw/zinc/02/16/07/519021607.db2.gz JPODWEVUMZSULN-QHCPKHFHSA-N 1 2 488.500 4.025 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009374813 519048183 /nfs/dbraw/zinc/04/81/83/519048183.db2.gz BMISTHYTCVBAJW-SIBVEZHUSA-N 1 2 499.567 4.440 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009374813 519048187 /nfs/dbraw/zinc/04/81/87/519048187.db2.gz BMISTHYTCVBAJW-SIBVEZHUSA-N 1 2 499.567 4.440 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009232631 519059970 /nfs/dbraw/zinc/05/99/70/519059970.db2.gz FZGWVUZROJEWBI-HSZRJFAPSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009232631 519059972 /nfs/dbraw/zinc/05/99/72/519059972.db2.gz FZGWVUZROJEWBI-HSZRJFAPSA-N 1 2 461.493 4.256 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016247280 520432580 /nfs/dbraw/zinc/43/25/80/520432580.db2.gz YRYOSGLXLMXURW-VWLOTQADSA-N 1 2 478.589 4.084 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000015934789 525515976 /nfs/dbraw/zinc/51/59/76/525515976.db2.gz YBZSPYNGANYAPU-MWTRTKDXSA-N 1 2 461.493 4.014 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000015934789 525515987 /nfs/dbraw/zinc/51/59/87/525515987.db2.gz YBZSPYNGANYAPU-MWTRTKDXSA-N 1 2 461.493 4.014 50 30 JIEALO Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1 ZINC000016294418 526600984 /nfs/dbraw/zinc/60/09/84/526600984.db2.gz ZLYNYSDQCBTZMC-NRFANRHFSA-N 1 2 493.585 4.012 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)cc1Cl ZINC000102541652 536566500 /nfs/dbraw/zinc/56/65/00/536566500.db2.gz OTESBFILLKTNBZ-LFVOPCPISA-N 1 2 457.939 4.119 50 30 JIEALO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000005918727 554495663 /nfs/dbraw/zinc/49/56/63/554495663.db2.gz ZOLCJQWWEHIHNF-DEOSSOPVSA-N 1 2 482.577 4.068 50 30 JIEALO O=c1c(Cc2ccccc2)c(O)c(/C=N/OCc2cccc(Cl)c2)cn1CCc1c[nH+]c[nH]1 ZINC000008782209 554679431 /nfs/dbraw/zinc/67/94/31/554679431.db2.gz UZACXGFGEQTYSZ-VFLNYLIXSA-N 1 2 462.937 4.315 50 30 JIEALO O=c1c(Cc2ccccc2)c(O)c(/C=N/OCc2cccc(Cl)c2)cn1CCc1c[nH]c[nH+]1 ZINC000008782209 554679432 /nfs/dbraw/zinc/67/94/32/554679432.db2.gz UZACXGFGEQTYSZ-VFLNYLIXSA-N 1 2 462.937 4.315 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)nc3ccccn32)[C@H]1c1ccc(Cl)cc1 ZINC000008903373 554797554 /nfs/dbraw/zinc/79/75/54/554797554.db2.gz VSOSSIHMCPDSFP-IAMBOQNYSA-N 1 2 466.969 4.060 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000008996215 554856640 /nfs/dbraw/zinc/85/66/40/554856640.db2.gz YYAUBKQOOTVOHL-NRFANRHFSA-N 1 2 481.936 4.222 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)ccc1OC(C)C ZINC000013451537 555400958 /nfs/dbraw/zinc/40/09/58/555400958.db2.gz PQQKQZGGWKDZGR-HSZRJFAPSA-N 1 2 484.618 4.144 50 30 JIEALO C[NH+]1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)CC1 ZINC000019938807 555557216 /nfs/dbraw/zinc/55/72/16/555557216.db2.gz QICOPVYZYWLSOC-HHHXNRCGSA-N 1 2 458.606 4.077 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)s1 ZINC000013684937 555578566 /nfs/dbraw/zinc/57/85/66/555578566.db2.gz CYTRAGNJKJCCAV-SFHVURJKSA-N 1 2 456.955 4.278 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020230357 555721127 /nfs/dbraw/zinc/72/11/27/555721127.db2.gz VJFSQNAPKASPRH-DEOSSOPVSA-N 1 2 496.991 4.205 50 30 JIEALO COc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000022333768 555922571 /nfs/dbraw/zinc/92/25/71/555922571.db2.gz MQTXRVRDCXVSES-GOSISDBHSA-N 1 2 476.606 4.425 50 30 JIEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1c1ccccc1 ZINC000018082631 556285187 /nfs/dbraw/zinc/28/51/87/556285187.db2.gz VPCZRWPDFJIRJN-JOCHJYFZSA-N 1 2 459.527 4.449 50 30 aggregator JIEALO COc1ccc(C(=O)N=C(Nc2ccccc2OC)N2CC[NH+](Cc3cccc(F)c3)CC2)cc1 ZINC000032946222 556560883 /nfs/dbraw/zinc/56/08/83/556560883.db2.gz JMLDDWWKXHUAGF-UHFFFAOYSA-N 1 2 476.552 4.269 50 30 JIEALO COc1ccccc1NC(=NC(=O)c1ccc(F)cc1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000032946301 556561252 /nfs/dbraw/zinc/56/12/52/556561252.db2.gz NTFIVZHJMRLTND-UHFFFAOYSA-N 1 2 464.516 4.400 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1 ZINC000091323626 569721349 /nfs/dbraw/zinc/72/13/49/569721349.db2.gz GFPYXTPVQFPMRH-GOSISDBHSA-N 1 2 472.364 4.376 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000095532328 569725460 /nfs/dbraw/zinc/72/54/60/569725460.db2.gz BVFLEISCLFDYMQ-OAQYLSRUSA-N 1 2 496.361 4.323 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000095532328 569725461 /nfs/dbraw/zinc/72/54/61/569725461.db2.gz BVFLEISCLFDYMQ-OAQYLSRUSA-N 1 2 496.361 4.323 50 30 JIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095948601 569731296 /nfs/dbraw/zinc/73/12/96/569731296.db2.gz PTOGGGDYPKYUJN-NRFANRHFSA-N 1 2 451.548 4.400 50 30 JIEALO CC(C=Cc1ccc(N(C)C)cc1)=[NH+]NC(=N)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100059360 569752145 /nfs/dbraw/zinc/75/21/45/569752145.db2.gz RVJLNHDWNQZOOR-KIVOGSMWSA-N 1 2 469.998 4.385 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1 ZINC000101101180 569782931 /nfs/dbraw/zinc/78/29/31/569782931.db2.gz IBMYPJIIQBKZNA-GHNGSUTGSA-N 1 2 472.364 4.219 50 30 JIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000102860536 569824724 /nfs/dbraw/zinc/82/47/24/569824724.db2.gz JJOIXIFEXWCYKK-ZHHPLPSFSA-N 1 2 480.948 4.230 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102928361 569827128 /nfs/dbraw/zinc/82/71/28/569827128.db2.gz PDSJMVBIJZIZIM-LFVOPCPISA-N 1 2 481.401 4.199 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000104107544 569841093 /nfs/dbraw/zinc/84/10/93/569841093.db2.gz WJSFZOLFFTUEAW-MRJHHRETSA-N 1 2 487.394 4.221 50 30 JIEALO N#Cc1c2c(sc1NC(=O)CSc1[nH+]cnc3c1cnn3-c1ccc(F)cc1)CCCC2 ZINC000001891268 194152878 /nfs/dbraw/zinc/15/28/78/194152878.db2.gz OWLHVXQQIYRVAU-UHFFFAOYSA-N 1 2 464.551 4.497 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096295640 130051196 /nfs/dbraw/zinc/05/11/96/130051196.db2.gz KGPRPIBMQGYMCE-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102368727 130122045 /nfs/dbraw/zinc/12/20/45/130122045.db2.gz ZXNAENJFIMGSEC-SBXHHDGASA-N 1 2 499.007 4.271 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102486330 130140116 /nfs/dbraw/zinc/14/01/16/130140116.db2.gz WGKHLERIZYYBMB-KZVIGXRYSA-N 1 2 477.948 4.372 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102486330 130140119 /nfs/dbraw/zinc/14/01/19/130140119.db2.gz WGKHLERIZYYBMB-KZVIGXRYSA-N 1 2 477.948 4.372 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102865857 130338948 /nfs/dbraw/zinc/33/89/48/130338948.db2.gz MZWIANJCJYBEII-AYWGPLOBSA-N 1 2 457.486 4.150 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102872129 130343553 /nfs/dbraw/zinc/34/35/53/130343553.db2.gz YWABCPCIKAKSQJ-NXLSWJSLSA-N 1 2 459.546 4.492 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102872129 130343559 /nfs/dbraw/zinc/34/35/59/130343559.db2.gz YWABCPCIKAKSQJ-NXLSWJSLSA-N 1 2 459.546 4.492 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102881718 130358681 /nfs/dbraw/zinc/35/86/81/130358681.db2.gz CTBJFYFIAQDRFK-GHNGSUTGSA-N 1 2 456.955 4.122 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(F)c2)cc1 ZINC000016733144 519020515 /nfs/dbraw/zinc/02/05/15/519020515.db2.gz VQOOHECOFXRQNW-QHCPKHFHSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(F)c2)cc1 ZINC000016733144 519020520 /nfs/dbraw/zinc/02/05/20/519020520.db2.gz VQOOHECOFXRQNW-QHCPKHFHSA-N 1 2 461.493 4.256 50 30 JIEALO CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(CC(C)(C)[NH+]2CCOCC2)[C@H]1c1ccc(Cl)s1 ZINC000048235909 520654693 /nfs/dbraw/zinc/65/46/93/520654693.db2.gz ABJRKILYCWXZEZ-VXKWHMMOSA-N 1 2 490.025 4.114 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2OC)cc1Cl ZINC000009066839 523557356 /nfs/dbraw/zinc/55/73/56/523557356.db2.gz UBABDGQUNNKHNZ-QFIPXVFZSA-N 1 2 481.936 4.222 50 30 JIEALO O=C(CN1CC[NH+](CC(=O)N2CCC(Cc3ccccc3)CC2)CC1)Nc1ccccc1Cl ZINC000022790333 526767313 /nfs/dbraw/zinc/76/73/13/526767313.db2.gz ZHBYOQHRJNUEBC-UHFFFAOYSA-N 1 2 469.029 4.027 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000009273546 526950711 /nfs/dbraw/zinc/95/07/11/526950711.db2.gz BJXBWCRLQIHJAM-JBCNATCCSA-N 1 2 475.372 4.137 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)cc1Cl ZINC000102865100 536565297 /nfs/dbraw/zinc/56/52/97/536565297.db2.gz BYWWLBXZRYDMGK-MRJHHRETSA-N 1 2 469.900 4.196 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000008818175 554701631 /nfs/dbraw/zinc/70/16/31/554701631.db2.gz DMRBTFLBEYFSSO-FQEVSTJZSA-N 1 2 466.881 4.113 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000008838238 554739891 /nfs/dbraw/zinc/73/98/91/554739891.db2.gz FUUNXSBOVYFMIU-SFHVURJKSA-N 1 2 456.955 4.278 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)c1 ZINC000008920421 554817257 /nfs/dbraw/zinc/81/72/57/554817257.db2.gz TYMRQTNWNVECIG-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)c1 ZINC000008920421 554817259 /nfs/dbraw/zinc/81/72/59/554817259.db2.gz TYMRQTNWNVECIG-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008987788 554850364 /nfs/dbraw/zinc/85/03/64/554850364.db2.gz GZJQEKZACJXZFF-QHCPKHFHSA-N 1 2 490.516 4.249 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)ccc1OC(C)C ZINC000013451542 555400919 /nfs/dbraw/zinc/40/09/19/555400919.db2.gz PQQKQZGGWKDZGR-QHCPKHFHSA-N 1 2 484.618 4.144 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c(OC)c1 ZINC000013551657 555492098 /nfs/dbraw/zinc/49/20/98/555492098.db2.gz AZWWFJJTYQDXIC-QFIPXVFZSA-N 1 2 481.936 4.222 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000020150037 555665997 /nfs/dbraw/zinc/66/59/97/555665997.db2.gz DNMHMOOPXPYHIQ-RUZDIDTESA-N 1 2 478.589 4.119 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020150098 555666362 /nfs/dbraw/zinc/66/63/62/555666362.db2.gz DMBXPVISTQGFRK-DEOSSOPVSA-N 1 2 460.530 4.042 50 30 JIEALO Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)c1 ZINC000020167061 555677684 /nfs/dbraw/zinc/67/76/84/555677684.db2.gz HUKKBBFBNATZRN-FQEVSTJZSA-N 1 2 457.368 4.206 50 30 JIEALO COc1ccccc1[C@H]1C(C(=O)c2ccc3ccccc3c2O)=C(O)C(=O)N1CCC[NH+](C)C ZINC000020309095 555765730 /nfs/dbraw/zinc/76/57/30/555765730.db2.gz VKUBYYBNDMNXRG-QHCPKHFHSA-N 1 2 460.530 4.084 50 30 JIEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023332776 556043266 /nfs/dbraw/zinc/04/32/66/556043266.db2.gz RKSHWWADWHVEQD-NDEPHWFRSA-N 1 2 469.585 4.212 50 30 JIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)CC2)cc1 ZINC000023437468 556058582 /nfs/dbraw/zinc/05/85/82/556058582.db2.gz CAHVRFVAGAJEGD-SANMLTNESA-N 1 2 487.003 4.417 50 30 JIEALO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000015934753 556072074 /nfs/dbraw/zinc/07/20/74/556072074.db2.gz JMJWSAHSDDBMRD-CJAUYULYSA-N 1 2 487.556 4.274 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000101287809 569789639 /nfs/dbraw/zinc/78/96/39/569789639.db2.gz LLIOAXWWSJNDGW-NXLSWJSLSA-N 1 2 496.991 4.049 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000104214838 569843201 /nfs/dbraw/zinc/84/32/01/569843201.db2.gz PLMSAANMGJPFCL-MRJHHRETSA-N 1 2 475.372 4.137 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH+]c[nH]1)[C@H]2[C@@H]1CC=CCC1 ZINC000215863691 569877718 /nfs/dbraw/zinc/87/77/18/569877718.db2.gz VEDYPZLIGYISIT-WINIVTDRSA-N 1 2 473.621 4.369 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c[nH+]1)[C@H]2[C@@H]1CC=CCC1 ZINC000215863691 569877719 /nfs/dbraw/zinc/87/77/19/569877719.db2.gz VEDYPZLIGYISIT-WINIVTDRSA-N 1 2 473.621 4.369 50 30 JIEALO COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CC[NH+](C)CC1 ZINC000012652042 195076528 /nfs/dbraw/zinc/07/65/28/195076528.db2.gz ZMWJNVPKPVXTPU-NDEPHWFRSA-N 1 2 488.632 4.086 50 30 JIEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C/c3cc(OC)c(OC(F)F)c(OC)c3)cc2F)CC1 ZINC000012633058 195065147 /nfs/dbraw/zinc/06/51/47/195065147.db2.gz RIICYORWCPJYCO-VMPITWQZSA-N 1 2 464.484 4.482 50 30 JIEALO CCCOc1c(Br)cc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000012812373 195144829 /nfs/dbraw/zinc/14/48/29/195144829.db2.gz DQIXQZAODUUVEZ-UHFFFAOYSA-N 1 2 472.383 4.076 50 30 JIEALO CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000096286709 130029699 /nfs/dbraw/zinc/02/96/99/130029699.db2.gz RLGIUQRNVNCZEX-JUQUKUIASA-N 1 2 497.686 4.157 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1Cl ZINC000096325070 130071474 /nfs/dbraw/zinc/07/14/74/130071474.db2.gz BWPKFFXDIXAZRQ-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1Cl ZINC000096325070 130071477 /nfs/dbraw/zinc/07/14/77/130071477.db2.gz BWPKFFXDIXAZRQ-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)cc1 ZINC000102516051 130168981 /nfs/dbraw/zinc/16/89/81/130168981.db2.gz JHEVGBDUKIEWTF-MRJHHRETSA-N 1 2 451.548 4.245 50 30 JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccc3F)oc21 ZINC000102738782 130284061 /nfs/dbraw/zinc/28/40/61/130284061.db2.gz ZMQMTLHIVLNOQM-HOGKFDNTSA-N 1 2 475.476 4.289 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102861087 130332116 /nfs/dbraw/zinc/33/21/16/130332116.db2.gz BEZLAMRKOUODHQ-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102861087 130332122 /nfs/dbraw/zinc/33/21/22/130332122.db2.gz BEZLAMRKOUODHQ-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102865853 130339128 /nfs/dbraw/zinc/33/91/28/130339128.db2.gz MZWIANJCJYBEII-ZHHPLPSFSA-N 1 2 457.486 4.150 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102881487 130358160 /nfs/dbraw/zinc/35/81/60/130358160.db2.gz RVNRVTJPIMVNHY-SBXHHDGASA-N 1 2 499.007 4.273 50 30 JIEALO C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(=O)oc2c1C ZINC000020592247 518614590 /nfs/dbraw/zinc/61/45/90/518614590.db2.gz XNUMMGHYOFEENJ-UHFFFAOYSA-N 1 2 476.573 4.378 50 30 JIEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1C ZINC000009020119 520856591 /nfs/dbraw/zinc/85/65/91/520856591.db2.gz MUDQRBSZSACXJB-SANMLTNESA-N 1 2 492.616 4.475 50 30 JIEALO COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022797325 523839036 /nfs/dbraw/zinc/83/90/36/523839036.db2.gz UPHJZXNUGGSZCO-MHZLTWQESA-N 1 2 454.574 4.373 50 30 JIEALO Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1 ZINC000016294416 526601353 /nfs/dbraw/zinc/60/13/53/526601353.db2.gz ZLYNYSDQCBTZMC-OAQYLSRUSA-N 1 2 493.585 4.012 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000009179130 527672533 /nfs/dbraw/zinc/67/25/33/527672533.db2.gz YCBGMYAFSHBHRU-FQEVSTJZSA-N 1 2 484.325 4.453 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(F)cc1 ZINC000009179130 527672537 /nfs/dbraw/zinc/67/25/37/527672537.db2.gz YCBGMYAFSHBHRU-FQEVSTJZSA-N 1 2 484.325 4.453 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102511333 536565228 /nfs/dbraw/zinc/56/52/28/536565228.db2.gz MKILBVPMRXPKQN-SBXHHDGASA-N 1 2 475.545 4.191 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102511333 536565233 /nfs/dbraw/zinc/56/52/33/536565233.db2.gz MKILBVPMRXPKQN-SBXHHDGASA-N 1 2 475.545 4.191 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(F)c1)c1ccc(Br)cc1 ZINC000008816728 554698813 /nfs/dbraw/zinc/69/88/13/554698813.db2.gz SREHGYOHCXZQJB-FQEVSTJZSA-N 1 2 484.325 4.453 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(F)c1 ZINC000008816728 554698815 /nfs/dbraw/zinc/69/88/15/554698815.db2.gz SREHGYOHCXZQJB-FQEVSTJZSA-N 1 2 484.325 4.453 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008857697 554754318 /nfs/dbraw/zinc/75/43/18/554754318.db2.gz KALUPAAQQDQEKP-VWLOTQADSA-N 1 2 478.589 4.084 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008859301 554755739 /nfs/dbraw/zinc/75/57/39/554755739.db2.gz PBBULEISKCBVDF-DEOSSOPVSA-N 1 2 493.535 4.488 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008859301 554755742 /nfs/dbraw/zinc/75/57/42/554755742.db2.gz PBBULEISKCBVDF-DEOSSOPVSA-N 1 2 493.535 4.488 50 30 JIEALO CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC)CC[N@@H+](C)C3)c1O ZINC000008920618 554817409 /nfs/dbraw/zinc/81/74/09/554817409.db2.gz DZTWHHSZEZWVSR-ZVBGSRNCSA-N 1 2 453.358 4.140 50 30 JIEALO CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC)CC[N@H+](C)C3)c1O ZINC000008920618 554817411 /nfs/dbraw/zinc/81/74/11/554817411.db2.gz DZTWHHSZEZWVSR-ZVBGSRNCSA-N 1 2 453.358 4.140 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008926816 554824281 /nfs/dbraw/zinc/82/42/81/554824281.db2.gz YPIWATYFUDWSHR-RUZDIDTESA-N 1 2 478.589 4.119 50 30 JIEALO Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3O)CC2)c1C#N ZINC000009314344 555089742 /nfs/dbraw/zinc/08/97/42/555089742.db2.gz VXNDTFHHWYWTQW-UHFFFAOYSA-N 1 2 489.551 4.100 50 30 JIEALO CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019883787 555528048 /nfs/dbraw/zinc/52/80/48/555528048.db2.gz RDJBCCTXARRCHY-QFIPXVFZSA-N 1 2 454.592 4.172 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000019898759 555534488 /nfs/dbraw/zinc/53/44/88/555534488.db2.gz MMXBMEUVORUVEV-OAQYLSRUSA-N 1 2 475.372 4.294 50 30 JIEALO C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019944121 555562233 /nfs/dbraw/zinc/56/22/33/555562233.db2.gz BCPYWZBXNGLXRE-NRFANRHFSA-N 1 2 472.633 4.295 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000020191012 555692163 /nfs/dbraw/zinc/69/21/63/555692163.db2.gz SDMDHESHSODIQL-OAQYLSRUSA-N 1 2 485.378 4.154 50 30 JIEALO C=CCSc1nc2ccccc2n1C[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000012539554 556012816 /nfs/dbraw/zinc/01/28/16/556012816.db2.gz IYKVYBLTHKPFDS-UHFFFAOYSA-N 1 2 478.643 4.432 50 30 JIEALO COc1cccc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C#N)cc3)c3cccc(OC)c3)CC2)c1 ZINC000023428863 556055098 /nfs/dbraw/zinc/05/50/98/556055098.db2.gz MDZXNVZZJTWWAN-NDEPHWFRSA-N 1 2 485.584 4.291 50 30 JIEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000023983365 556111337 /nfs/dbraw/zinc/11/13/37/556111337.db2.gz ZROXLJLRHNFYDS-UHFFFAOYSA-N 1 2 456.571 4.213 50 30 JIEALO COc1ccc(Br)cc1-c1nc(C[NH+]2CCN(c3cc(C#N)ccn3)CC2)cs1 ZINC000025047084 556173869 /nfs/dbraw/zinc/17/38/69/556173869.db2.gz OLAPFOCIYNPFQK-UHFFFAOYSA-N 1 2 470.396 4.170 50 30 JIEALO Cc1cccn2cc(COc3ccc(C(=O)N4CC[NH+](Cc5ccc(C#N)cc5)CC4)cc3)nc12 ZINC000013049423 556249765 /nfs/dbraw/zinc/24/97/65/556249765.db2.gz JWFBEIVPCCJGMN-UHFFFAOYSA-N 1 2 465.557 4.051 50 30 JIEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000013120456 556333182 /nfs/dbraw/zinc/33/31/82/556333182.db2.gz JXAFLRQUEUHKRQ-XMMPIXPASA-N 1 2 466.553 4.250 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000097955204 569747625 /nfs/dbraw/zinc/74/76/25/569747625.db2.gz JUYRORHXIKTYJM-AFMDSPMNSA-N 1 2 499.567 4.440 50 30 JIEALO COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000097969676 569748156 /nfs/dbraw/zinc/74/81/56/569748156.db2.gz IJSPZYHHOSGQSJ-HSZRJFAPSA-N 1 2 457.486 4.307 50 30 JIEALO CC[NH+]=C(Nc1ccc(OC(F)(F)F)cc1)S[C@H]1CC(=O)N(c2ccccc2OC)C1=O ZINC000100090227 569752745 /nfs/dbraw/zinc/75/27/45/569752745.db2.gz QRXLFUFUTVEPGP-KRWDZBQOSA-N 1 2 467.469 4.256 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000101072327 569781450 /nfs/dbraw/zinc/78/14/50/569781450.db2.gz FGCXHMIXKRZQIF-YDJIHCHBSA-N 1 2 466.335 4.158 50 30 JIEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Br)cc1 ZINC000101072327 569781451 /nfs/dbraw/zinc/78/14/51/569781451.db2.gz FGCXHMIXKRZQIF-YDJIHCHBSA-N 1 2 466.335 4.158 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)cc1 ZINC000101287994 569789731 /nfs/dbraw/zinc/78/97/31/569789731.db2.gz HYNZBJLUCYLPNI-AYWGPLOBSA-N 1 2 461.493 4.099 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000102875979 569826489 /nfs/dbraw/zinc/82/64/89/569826489.db2.gz VTOCRZIUKWZZEC-JBCNATCCSA-N 1 2 475.372 4.137 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102929553 569827732 /nfs/dbraw/zinc/82/77/32/569827732.db2.gz MOAPZTYYCGUNCA-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102929553 569827734 /nfs/dbraw/zinc/82/77/34/569827734.db2.gz MOAPZTYYCGUNCA-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102929551 569827834 /nfs/dbraw/zinc/82/78/34/569827834.db2.gz MOAPZTYYCGUNCA-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102929551 569827835 /nfs/dbraw/zinc/82/78/35/569827835.db2.gz MOAPZTYYCGUNCA-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102929972 569828002 /nfs/dbraw/zinc/82/80/02/569828002.db2.gz YREQCYCAIOXYOY-MRJHHRETSA-N 1 2 496.361 4.166 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102929972 569828004 /nfs/dbraw/zinc/82/80/04/569828004.db2.gz YREQCYCAIOXYOY-MRJHHRETSA-N 1 2 496.361 4.166 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104175905 569842446 /nfs/dbraw/zinc/84/24/46/569842446.db2.gz JDDIIJRQZTUULI-JBCNATCCSA-N 1 2 480.362 4.466 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104175905 569842448 /nfs/dbraw/zinc/84/24/48/569842448.db2.gz JDDIIJRQZTUULI-JBCNATCCSA-N 1 2 480.362 4.466 50 30 JIEALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/C3CCCCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000118920786 569863579 /nfs/dbraw/zinc/86/35/79/569863579.db2.gz YLGZIVFTZIXXIM-XSRZFDHBSA-N 1 2 485.665 4.103 50 30 biogenic JIEALO CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000096286710 130029693 /nfs/dbraw/zinc/02/96/93/130029693.db2.gz RLGIUQRNVNCZEX-IWSRXZMZSA-N 1 2 497.686 4.157 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000096295719 130051309 /nfs/dbraw/zinc/05/13/09/130051309.db2.gz VIYDYWNGGQJYBX-DEOSSOPVSA-N 1 2 475.545 4.348 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000096295719 130051314 /nfs/dbraw/zinc/05/13/14/130051314.db2.gz VIYDYWNGGQJYBX-DEOSSOPVSA-N 1 2 475.545 4.348 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102562617 130210164 /nfs/dbraw/zinc/21/01/64/130210164.db2.gz ZDHUGFUZDDLUKS-KMTZBVMPSA-N 1 2 457.530 4.027 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102562617 130210167 /nfs/dbraw/zinc/21/01/67/130210167.db2.gz ZDHUGFUZDDLUKS-KMTZBVMPSA-N 1 2 457.530 4.027 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)c1 ZINC000102882656 130361327 /nfs/dbraw/zinc/36/13/27/130361327.db2.gz KNMNPFUFZVCUCN-MRJHHRETSA-N 1 2 496.361 4.166 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)c1 ZINC000102882656 130361331 /nfs/dbraw/zinc/36/13/31/130361331.db2.gz KNMNPFUFZVCUCN-MRJHHRETSA-N 1 2 496.361 4.166 50 30 JIEALO C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(=O)oc2c1 ZINC000020623413 518616297 /nfs/dbraw/zinc/61/62/97/518616297.db2.gz QEKYWGDZVYCSFG-UHFFFAOYSA-N 1 2 476.573 4.460 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009462515 519042816 /nfs/dbraw/zinc/04/28/16/519042816.db2.gz URJLKNWLEFDSIQ-HSZRJFAPSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009462515 519042817 /nfs/dbraw/zinc/04/28/17/519042817.db2.gz URJLKNWLEFDSIQ-HSZRJFAPSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009360713 519042898 /nfs/dbraw/zinc/04/28/98/519042898.db2.gz BMISTHYTCVBAJW-NIYFSFCBSA-N 1 2 499.567 4.440 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009360713 519042906 /nfs/dbraw/zinc/04/29/06/519042906.db2.gz BMISTHYTCVBAJW-NIYFSFCBSA-N 1 2 499.567 4.440 50 30 JIEALO C=CCOc1cccc2c1cc(C(=O)NCC[NH+]1CCOCC1)n2Cc1ccc(C(F)(F)F)cc1 ZINC000035912886 519064217 /nfs/dbraw/zinc/06/42/17/519064217.db2.gz FRCSNOCDTVPDNR-UHFFFAOYSA-N 1 2 487.522 4.335 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009236337 520431251 /nfs/dbraw/zinc/43/12/51/520431251.db2.gz SFPNVEIIJFFPGF-NXLSWJSLSA-N 1 2 499.007 4.273 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009066071 520465202 /nfs/dbraw/zinc/46/52/02/520465202.db2.gz WFONVOZDAXSVHL-SBXHHDGASA-N 1 2 499.007 4.273 50 30 JIEALO CC[NH+]=C(Nc1ccc(OC(F)(F)F)cc1)S[C@@H]1CC(=O)N(c2ccccc2OC)C1=O ZINC000012411857 521509587 /nfs/dbraw/zinc/50/95/87/521509587.db2.gz QRXLFUFUTVEPGP-QGZVFWFLSA-N 1 2 467.469 4.256 50 30 JIEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+](CCOC)CCOC)C2=O)c2cc(OC)ccc21 ZINC000020647600 523303568 /nfs/dbraw/zinc/30/35/68/523303568.db2.gz QOBKQFOEWKCZKT-AFUMVMLFSA-N 1 2 480.561 4.086 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000009374891 524170530 /nfs/dbraw/zinc/17/05/30/524170530.db2.gz BWWXEHHVOQUYEV-QHCPKHFHSA-N 1 2 487.512 4.315 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009292605 525519112 /nfs/dbraw/zinc/51/91/12/525519112.db2.gz NVPZWFWRNFXONL-MWTRTKDXSA-N 1 2 461.493 4.014 50 30 JIEALO Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@](Cn3cc[nH+]c3)(c3ccc(Cl)cc3Cl)O2)cc1 ZINC000021988957 525623448 /nfs/dbraw/zinc/62/34/48/525623448.db2.gz WAXNIYHZFWRPGS-UTKZUKDTSA-N 1 2 483.373 4.172 50 30 in-vitro JIEALO Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(C[NH+]2CCC(C)CC2)C1=O ZINC000020685359 525778878 /nfs/dbraw/zinc/77/88/78/525778878.db2.gz COISSMDLWVJYLM-QLYXXIJNSA-N 1 2 456.015 4.375 50 30 JIEALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000009127213 526014137 /nfs/dbraw/zinc/01/41/37/526014137.db2.gz VWBAWMDNOXHZDQ-HZPDHXFCSA-N 1 2 461.035 4.367 50 30 JIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCC(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)CC2)cc1 ZINC000048278142 526614068 /nfs/dbraw/zinc/61/40/68/526614068.db2.gz VBHDUOVXJHKSTN-JDXGNMNLSA-N 1 2 492.623 4.383 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)cc1 ZINC000096304925 535253951 /nfs/dbraw/zinc/25/39/51/535253951.db2.gz RJYROGHSKYAJHK-HSZRJFAPSA-N 1 2 463.509 4.480 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102718270 536562739 /nfs/dbraw/zinc/56/27/39/536562739.db2.gz YCULYUZSPUFEPZ-NPJIAGGLSA-N 1 2 492.616 4.137 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102622892 536565147 /nfs/dbraw/zinc/56/51/47/536565147.db2.gz MLPVFMIHUMXGJA-JBCNATCCSA-N 1 2 451.910 4.057 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102622892 536565151 /nfs/dbraw/zinc/56/51/51/536565151.db2.gz MLPVFMIHUMXGJA-JBCNATCCSA-N 1 2 451.910 4.057 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102803437 536565799 /nfs/dbraw/zinc/56/57/99/536565799.db2.gz LPPNSUKQCUDKMN-MRJHHRETSA-N 1 2 496.361 4.166 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102803437 536565800 /nfs/dbraw/zinc/56/58/00/536565800.db2.gz LPPNSUKQCUDKMN-MRJHHRETSA-N 1 2 496.361 4.166 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)cc1 ZINC000008744104 554647256 /nfs/dbraw/zinc/64/72/56/554647256.db2.gz HNCBVYGLBVDYKT-HSZRJFAPSA-N 1 2 463.509 4.478 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008858345 554755243 /nfs/dbraw/zinc/75/52/43/554755243.db2.gz NAGPUKWZJOFKFT-XMMPIXPASA-N 1 2 499.007 4.429 50 30 JIEALO CC(=O)c1ccc(N2CC[NH+](CCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)c(F)c1 ZINC000009204222 554974400 /nfs/dbraw/zinc/97/44/00/554974400.db2.gz CTVUOZDFRPBLAG-UHFFFAOYSA-N 1 2 468.598 4.381 50 30 JIEALO CN(C)c1ccc(/C=[NH+]/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013140558 555337439 /nfs/dbraw/zinc/33/74/39/555337439.db2.gz VKAJUOOPAOQEJT-MNOULKQQSA-N 1 2 488.595 4.356 50 30 JIEALO CC(C)[NH+]1C/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C1 ZINC000020115387 555653359 /nfs/dbraw/zinc/65/33/59/555653359.db2.gz VTQOPFDARXUZBB-VCNVVWDHSA-N 1 2 487.644 4.120 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020228705 555719113 /nfs/dbraw/zinc/71/91/13/555719113.db2.gz KALUPAAQQDQEKP-RUZDIDTESA-N 1 2 478.589 4.084 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020308965 555765398 /nfs/dbraw/zinc/76/53/98/555765398.db2.gz YHFZIXUQSRHBKZ-JOCHJYFZSA-N 1 2 472.969 4.364 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020309094 555765641 /nfs/dbraw/zinc/76/56/41/555765641.db2.gz CROOYUMIYXJTLT-HSZRJFAPSA-N 1 2 460.530 4.084 50 30 JIEALO Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000020310423 555768884 /nfs/dbraw/zinc/76/88/84/555768884.db2.gz ITNCCGSQGTXEAG-RUZDIDTESA-N 1 2 492.616 4.299 50 30 JIEALO CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000018244375 556314709 /nfs/dbraw/zinc/31/47/09/556314709.db2.gz OZUPMIWCFGDBIK-JOCHJYFZSA-N 1 2 473.621 4.084 50 30 JIEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](CC)CC3)C2=O)c2cc(OC)ccc21 ZINC000032501345 556437026 /nfs/dbraw/zinc/43/70/26/556437026.db2.gz UHORMJWUKYNIEJ-QFEZKATASA-N 1 2 461.562 4.129 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000008737835 569602128 /nfs/dbraw/zinc/60/21/28/569602128.db2.gz FQJURCPHASDUMU-JOCHJYFZSA-N 1 2 499.405 4.058 50 30 JIEALO C=CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2CCC[NH+]2CCOCC2)cc1Br ZINC000095351163 569722630 /nfs/dbraw/zinc/72/26/30/569722630.db2.gz WSJVIZMKGJYERD-QHCPKHFHSA-N 1 2 486.410 4.303 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000097955203 569747657 /nfs/dbraw/zinc/74/76/57/569747657.db2.gz JUYRORHXIKTYJM-NIYFSFCBSA-N 1 2 499.567 4.440 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1 ZINC000101101179 569782953 /nfs/dbraw/zinc/78/29/53/569782953.db2.gz IBMYPJIIQBKZNA-SELCWUDQSA-N 1 2 472.364 4.219 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294293 569790024 /nfs/dbraw/zinc/79/00/24/569790024.db2.gz TWIZTOUVGOAWQD-KXCNXCNDSA-N 1 2 499.567 4.283 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294293 569790026 /nfs/dbraw/zinc/79/00/26/569790026.db2.gz TWIZTOUVGOAWQD-KXCNXCNDSA-N 1 2 499.567 4.283 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313398 569792001 /nfs/dbraw/zinc/79/20/01/569792001.db2.gz FXVQPKXAMZOBOO-ZHHPLPSFSA-N 1 2 461.493 4.099 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313398 569792003 /nfs/dbraw/zinc/79/20/03/569792003.db2.gz FXVQPKXAMZOBOO-ZHHPLPSFSA-N 1 2 461.493 4.099 50 30 JIEALO COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccs1 ZINC000102737449 569818846 /nfs/dbraw/zinc/81/88/46/569818846.db2.gz YOEWXFFGHVHBCK-WOOAAIBNSA-N 1 2 457.939 4.119 50 30 JIEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000239339072 570051031 /nfs/dbraw/zinc/05/10/31/570051031.db2.gz LQROIDHYGYZSPR-GGAORHGYSA-N 1 2 478.593 4.093 50 30 JIEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000239339072 570051034 /nfs/dbraw/zinc/05/10/34/570051034.db2.gz LQROIDHYGYZSPR-GGAORHGYSA-N 1 2 478.593 4.093 50 30 JIEALO Cc1ccccc1NC(=S)N/N=C1/c2ccccc2N(C[N@@H+]2CCc3ccccc3C2)C1=O ZINC000003048175 194218046 /nfs/dbraw/zinc/21/80/46/194218046.db2.gz HQPRRZCXDQXBPZ-COOPMVRXSA-N 1 2 455.587 4.048 50 30 JIEALO Cc1ccccc1NC(=S)N/N=C1/c2ccccc2N(C[N@H+]2CCc3ccccc3C2)C1=O ZINC000003048175 194218047 /nfs/dbraw/zinc/21/80/47/194218047.db2.gz HQPRRZCXDQXBPZ-COOPMVRXSA-N 1 2 455.587 4.048 50 30 JIEALO C#CC(CC)(CC)NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000012597484 195043606 /nfs/dbraw/zinc/04/36/06/195043606.db2.gz HFXWAWLVOPCRPT-GOSISDBHSA-N 1 2 457.619 4.354 50 30 JIEALO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096300446 130053955 /nfs/dbraw/zinc/05/39/55/130053955.db2.gz LDGQGHWDYHBNCW-JOCHJYFZSA-N 1 2 481.936 4.222 50 30 JIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102374360 130124555 /nfs/dbraw/zinc/12/45/55/130124555.db2.gz LJCCHPBIJOBIMK-JBCNATCCSA-N 1 2 451.548 4.244 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102487175 130141411 /nfs/dbraw/zinc/14/14/11/130141411.db2.gz KGZUBDODJUWYFS-MOBKVPTQSA-N 1 2 465.937 4.447 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102487175 130141414 /nfs/dbraw/zinc/14/14/14/130141414.db2.gz KGZUBDODJUWYFS-MOBKVPTQSA-N 1 2 465.937 4.447 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000102493527 130148269 /nfs/dbraw/zinc/14/82/69/130148269.db2.gz XGVWOAYSJPTOMN-HOGKFDNTSA-N 1 2 497.661 4.201 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102534193 130187914 /nfs/dbraw/zinc/18/79/14/130187914.db2.gz BZYOMWLIHSWSFY-ZHHPLPSFSA-N 1 2 463.509 4.323 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102534193 130187918 /nfs/dbraw/zinc/18/79/18/130187918.db2.gz BZYOMWLIHSWSFY-ZHHPLPSFSA-N 1 2 463.509 4.323 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102867517 130340859 /nfs/dbraw/zinc/34/08/59/130340859.db2.gz VEAJDPQPRDKMOX-ONDFOOFZSA-N 1 2 471.557 4.281 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102867517 130340868 /nfs/dbraw/zinc/34/08/68/130340868.db2.gz VEAJDPQPRDKMOX-ONDFOOFZSA-N 1 2 471.557 4.281 50 30 JIEALO COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000102880794 130356885 /nfs/dbraw/zinc/35/68/85/130356885.db2.gz NAMIJQPNMVCZFG-AYWGPLOBSA-N 1 2 457.486 4.150 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102882757 130361280 /nfs/dbraw/zinc/36/12/80/130361280.db2.gz HSSLXEZFZCTVSM-SBXHHDGASA-N 1 2 459.546 4.492 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102882757 130361286 /nfs/dbraw/zinc/36/12/86/130361286.db2.gz HSSLXEZFZCTVSM-SBXHHDGASA-N 1 2 459.546 4.492 50 30 JIEALO C=CC[N@@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)C[C@H](O)c1ccccc1 ZINC000036206057 518801495 /nfs/dbraw/zinc/80/14/95/518801495.db2.gz UHKGHHPPFATJCU-FQEVSTJZSA-N 1 2 477.586 4.390 50 30 JIEALO C=CC[N@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)C[C@H](O)c1ccccc1 ZINC000036206057 518801500 /nfs/dbraw/zinc/80/15/00/518801500.db2.gz UHKGHHPPFATJCU-FQEVSTJZSA-N 1 2 477.586 4.390 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009046859 519060437 /nfs/dbraw/zinc/06/04/37/519060437.db2.gz RUFGVAQHUWMBCQ-NXLSWJSLSA-N 1 2 496.991 4.049 50 30 JIEALO CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(CC(C)(C)[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)s1 ZINC000048235911 520653609 /nfs/dbraw/zinc/65/36/09/520653609.db2.gz ABJRKILYCWXZEZ-YADHBBJMSA-N 1 2 490.025 4.114 50 30 JIEALO CCOC(=O)[C@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc(C)c(Br)c3)C2=O)C1 ZINC000012413122 521297575 /nfs/dbraw/zinc/29/75/75/521297575.db2.gz JPLMFJFAJMZAEY-IFMSOTMUSA-N 1 2 484.394 4.458 50 30 JIEALO CCOC(=O)[C@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc(C)c(Br)c3)C2=O)C1 ZINC000012413122 521297585 /nfs/dbraw/zinc/29/75/85/521297585.db2.gz JPLMFJFAJMZAEY-IFMSOTMUSA-N 1 2 484.394 4.458 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009291705 524052622 /nfs/dbraw/zinc/05/26/22/524052622.db2.gz PCXHCWDUOXISRW-CJAUYULYSA-N 1 2 471.557 4.438 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009291705 524052624 /nfs/dbraw/zinc/05/26/24/524052624.db2.gz PCXHCWDUOXISRW-CJAUYULYSA-N 1 2 471.557 4.438 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2OC)cc1Cl ZINC000102877800 536565722 /nfs/dbraw/zinc/56/57/22/536565722.db2.gz DYIHEPFQAZBIOK-HOGKFDNTSA-N 1 2 481.936 4.066 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001155551 553918693 /nfs/dbraw/zinc/91/86/93/553918693.db2.gz MSCRKFLNYMZJAE-QHCPKHFHSA-N 1 2 490.516 4.247 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000008818187 554701672 /nfs/dbraw/zinc/70/16/72/554701672.db2.gz OKSBEVDGNHMIIQ-JOCHJYFZSA-N 1 2 497.661 4.358 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)c1 ZINC000008920416 554817234 /nfs/dbraw/zinc/81/72/34/554817234.db2.gz TYMRQTNWNVECIG-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)c1 ZINC000008920416 554817238 /nfs/dbraw/zinc/81/72/38/554817238.db2.gz TYMRQTNWNVECIG-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)c1C#N ZINC000009465639 555240352 /nfs/dbraw/zinc/24/03/52/555240352.db2.gz VZBRJULEMFHAFO-UHFFFAOYSA-N 1 2 493.627 4.217 50 30 JIEALO Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CC[NH+](C)CC2)cc1 ZINC000019944144 555562291 /nfs/dbraw/zinc/56/22/91/555562291.db2.gz BFDYTCHBNTYRPB-NDEPHWFRSA-N 1 2 472.633 4.385 50 30 JIEALO COc1cc(C)c(CC[C@@](C)(O)C#C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c(C)c1C ZINC000020113860 555651526 /nfs/dbraw/zinc/65/15/26/555651526.db2.gz NVEGRGPHFDIFQK-RBISFHTESA-N 1 2 465.590 4.274 50 30 biogenic JIEALO COc1cc(C)c(CC[C@@](C)(O)C#C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c(C)c1C ZINC000020113860 555651529 /nfs/dbraw/zinc/65/15/29/555651529.db2.gz NVEGRGPHFDIFQK-RBISFHTESA-N 1 2 465.590 4.274 50 30 biogenic JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020229991 555720670 /nfs/dbraw/zinc/72/06/70/555720670.db2.gz KMNAMQQOFVAXRK-XMMPIXPASA-N 1 2 499.007 4.429 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Br)c2)cc1 ZINC000012582315 556079776 /nfs/dbraw/zinc/07/97/76/556079776.db2.gz FQJURCPHASDUMU-QFIPXVFZSA-N 1 2 499.405 4.058 50 30 JIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3SCC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000023935979 556102257 /nfs/dbraw/zinc/10/22/57/556102257.db2.gz BOMODYIWKCFSQT-UHFFFAOYSA-N 1 2 488.588 4.386 50 30 JIEALO C=CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000024148017 556124414 /nfs/dbraw/zinc/12/44/14/556124414.db2.gz UKGRGXCASIVGLW-SANMLTNESA-N 1 2 488.584 4.242 50 30 JIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)CC2)cc1 ZINC000024573746 556136551 /nfs/dbraw/zinc/13/65/51/556136551.db2.gz SVLONPBZJVPRIQ-UHFFFAOYSA-N 1 2 494.624 4.242 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000017179730 556234453 /nfs/dbraw/zinc/23/44/53/556234453.db2.gz ZZCXNETWKCOBOZ-VWLOTQADSA-N 1 2 462.590 4.419 50 30 JIEALO CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000013074480 556275249 /nfs/dbraw/zinc/27/52/49/556275249.db2.gz MZAQGYJRVCLTNX-VWLOTQADSA-N 1 2 492.689 4.052 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095011316 569721550 /nfs/dbraw/zinc/72/15/50/569721550.db2.gz AZMDVARSTVDJAA-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095011316 569721552 /nfs/dbraw/zinc/72/15/52/569721552.db2.gz AZMDVARSTVDJAA-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Cl)c1 ZINC000096101675 569732714 /nfs/dbraw/zinc/73/27/14/569732714.db2.gz CDISXDYBIXLWID-JOCHJYFZSA-N 1 2 475.936 4.161 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Cl)c1 ZINC000096101675 569732715 /nfs/dbraw/zinc/73/27/15/569732715.db2.gz CDISXDYBIXLWID-JOCHJYFZSA-N 1 2 475.936 4.161 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000101062522 569780836 /nfs/dbraw/zinc/78/08/36/569780836.db2.gz AKUHMDGINIFDLB-YDJIHCHBSA-N 1 2 484.325 4.297 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)ccc1OCC(C)C ZINC000102175514 569810680 /nfs/dbraw/zinc/81/06/80/569810680.db2.gz OHKTZOBMTRLYRB-CZNAVJSXSA-N 1 2 492.616 4.174 50 30 JIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000102860533 569824798 /nfs/dbraw/zinc/82/47/98/569824798.db2.gz JJOIXIFEXWCYKK-AYWGPLOBSA-N 1 2 480.948 4.230 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104186987 569842546 /nfs/dbraw/zinc/84/25/46/569842546.db2.gz KEYLFKXXGKWFAU-JBCNATCCSA-N 1 2 496.361 4.166 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104186987 569842547 /nfs/dbraw/zinc/84/25/47/569842547.db2.gz KEYLFKXXGKWFAU-JBCNATCCSA-N 1 2 496.361 4.166 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000104204216 569843031 /nfs/dbraw/zinc/84/30/31/569843031.db2.gz WFFXPYVREHULGH-WOOAAIBNSA-N 1 2 481.401 4.199 50 30 JIEALO O=C1c2ccc(O)c(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2O/C1=C\c1ccccc1Cl ZINC000217538568 569880268 /nfs/dbraw/zinc/88/02/68/569880268.db2.gz ZLUUGTUWQJNOGK-GALHACMUSA-N 1 2 474.944 4.443 50 30 JIEALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1 ZINC000009863075 195002633 /nfs/dbraw/zinc/00/26/33/195002633.db2.gz YDXCHQVNSRMZCS-HSZRJFAPSA-N 1 2 474.609 4.029 50 30 JIEALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1 ZINC000009863075 195002634 /nfs/dbraw/zinc/00/26/34/195002634.db2.gz YDXCHQVNSRMZCS-HSZRJFAPSA-N 1 2 474.609 4.029 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OC(C)C ZINC000102377694 130124860 /nfs/dbraw/zinc/12/48/60/130124860.db2.gz AWIILUCEAGYMKP-NPJIAGGLSA-N 1 2 496.579 4.065 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102500509 130154605 /nfs/dbraw/zinc/15/46/05/130154605.db2.gz HFJUMAVISXQKMA-NXLSWJSLSA-N 1 2 475.545 4.191 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102500509 130154607 /nfs/dbraw/zinc/15/46/07/130154607.db2.gz HFJUMAVISXQKMA-NXLSWJSLSA-N 1 2 475.545 4.191 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102545186 130200835 /nfs/dbraw/zinc/20/08/35/130200835.db2.gz DHBBHPLEWKDTFH-XTNNDJGYSA-N 1 2 477.948 4.372 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102545186 130200836 /nfs/dbraw/zinc/20/08/36/130200836.db2.gz DHBBHPLEWKDTFH-XTNNDJGYSA-N 1 2 477.948 4.372 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102562625 130210188 /nfs/dbraw/zinc/21/01/88/130210188.db2.gz ZDHUGFUZDDLUKS-SEYKGGGTSA-N 1 2 457.530 4.027 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102562625 130210191 /nfs/dbraw/zinc/21/01/91/130210191.db2.gz ZDHUGFUZDDLUKS-SEYKGGGTSA-N 1 2 457.530 4.027 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2OC)cc1Cl ZINC000102873684 130345505 /nfs/dbraw/zinc/34/55/05/130345505.db2.gz XYRIGSZKJJNAAG-AYWGPLOBSA-N 1 2 495.963 4.456 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102879575 130354801 /nfs/dbraw/zinc/35/48/01/130354801.db2.gz VMNUKWGQEFEPIT-AYWGPLOBSA-N 1 2 490.516 4.092 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH+]c[nH]1)[C@@H]2[C@H]1CC=CCC1 ZINC000016577950 520264634 /nfs/dbraw/zinc/26/46/34/520264634.db2.gz VEDYPZLIGYISIT-UZTOHYMASA-N 1 2 473.621 4.369 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c[nH+]1)[C@@H]2[C@H]1CC=CCC1 ZINC000016577950 520264641 /nfs/dbraw/zinc/26/46/41/520264641.db2.gz VEDYPZLIGYISIT-UZTOHYMASA-N 1 2 473.621 4.369 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C ZINC000009993833 520325758 /nfs/dbraw/zinc/32/57/58/520325758.db2.gz DWHNCPCYDFOGGC-VWLOTQADSA-N 1 2 496.579 4.224 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009069997 520421402 /nfs/dbraw/zinc/42/14/02/520421402.db2.gz VXJPSWPOXZLCIY-OAQYLSRUSA-N 1 2 451.548 4.402 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C ZINC000009993576 520874032 /nfs/dbraw/zinc/87/40/32/520874032.db2.gz RVUSCVIZHAPWST-VWLOTQADSA-N 1 2 478.589 4.003 50 30 JIEALO COc1ccc(C(=O)N=C(Nc2ccccc2OC)N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000015729111 523546203 /nfs/dbraw/zinc/54/62/03/523546203.db2.gz DVMNHKGMMOFBCH-UHFFFAOYSA-N 1 2 476.552 4.269 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000009340019 523556128 /nfs/dbraw/zinc/55/61/28/523556128.db2.gz OYPPLWREEOUSQM-FQEVSTJZSA-N 1 2 463.361 4.450 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009291704 524033641 /nfs/dbraw/zinc/03/36/41/524033641.db2.gz PCXHCWDUOXISRW-IQGLISFBSA-N 1 2 471.557 4.438 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009291704 524033643 /nfs/dbraw/zinc/03/36/43/524033643.db2.gz PCXHCWDUOXISRW-IQGLISFBSA-N 1 2 471.557 4.438 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009291701 524033827 /nfs/dbraw/zinc/03/38/27/524033827.db2.gz PCXHCWDUOXISRW-AVRWGWEMSA-N 1 2 471.557 4.438 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009291701 524033829 /nfs/dbraw/zinc/03/38/29/524033829.db2.gz PCXHCWDUOXISRW-AVRWGWEMSA-N 1 2 471.557 4.438 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000009374887 524108768 /nfs/dbraw/zinc/10/87/68/524108768.db2.gz BWWXEHHVOQUYEV-HSZRJFAPSA-N 1 2 487.512 4.315 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000096255500 535697232 /nfs/dbraw/zinc/69/72/32/535697232.db2.gz KBWGIXRIUOIERT-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000096255500 535697239 /nfs/dbraw/zinc/69/72/39/535697239.db2.gz KBWGIXRIUOIERT-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001154137 553917954 /nfs/dbraw/zinc/91/79/54/553917954.db2.gz ARAWPHWWDJNHQB-QHCPKHFHSA-N 1 2 490.516 4.247 50 30 JIEALO CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2)C1 ZINC000008427245 554582512 /nfs/dbraw/zinc/58/25/12/554582512.db2.gz GVNXAEHPPKWOEV-HIQXPHMNSA-N 1 2 468.514 4.034 50 30 JIEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1Cl ZINC000008740845 554642888 /nfs/dbraw/zinc/64/28/88/554642888.db2.gz ZBNKPVZNSFIYQW-UWHSVAFCSA-N 1 2 466.965 4.040 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008743911 554646821 /nfs/dbraw/zinc/64/68/21/554646821.db2.gz MWOSNNQGWCCDQX-IBGZPJMESA-N 1 2 481.401 4.356 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008836775 554737125 /nfs/dbraw/zinc/73/71/25/554737125.db2.gz ZQSVCMKMDDOEOE-XMMPIXPASA-N 1 2 496.991 4.205 50 30 JIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000008895802 554785414 /nfs/dbraw/zinc/78/54/14/554785414.db2.gz HGRYIBRFXBFQFU-HSZRJFAPSA-N 1 2 480.948 4.387 50 30 JIEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c1C#N ZINC000009788805 555505742 /nfs/dbraw/zinc/50/57/42/555505742.db2.gz NWYBMGMFAIQAKF-UHFFFAOYSA-N 1 2 491.665 4.069 50 30 JIEALO Cc1cc(OCc2nc(C#N)c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)o2)ccc1Cl ZINC000013609371 555532887 /nfs/dbraw/zinc/53/28/87/555532887.db2.gz HUZWDEIMXDWVGU-UHFFFAOYSA-N 1 2 466.925 4.138 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020024869 555602862 /nfs/dbraw/zinc/60/28/62/555602862.db2.gz PXTIZCLSRSLCPS-JOCHJYFZSA-N 1 2 499.405 4.058 50 30 JIEALO COc1cc(C)c(CC[C@](C)(O)C#C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c(C)c1C ZINC000020113862 555651374 /nfs/dbraw/zinc/65/13/74/555651374.db2.gz NVEGRGPHFDIFQK-DWACAAAGSA-N 1 2 465.590 4.274 50 30 biogenic JIEALO COc1cc(C)c(CC[C@](C)(O)C#C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c(C)c1C ZINC000020113862 555651377 /nfs/dbraw/zinc/65/13/77/555651377.db2.gz NVEGRGPHFDIFQK-DWACAAAGSA-N 1 2 465.590 4.274 50 30 biogenic JIEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1c1ccccc1 ZINC000018029636 556278037 /nfs/dbraw/zinc/27/80/37/556278037.db2.gz VPCZRWPDFJIRJN-QFIPXVFZSA-N 1 2 459.527 4.258 50 30 aggregator JIEALO C=CCn1c(=O)c2ccc(C(=O)NCc3ccc(C[NH+]4CCC(C)CC4)cc3)cc2[nH]c1=S ZINC000031201202 556394545 /nfs/dbraw/zinc/39/45/45/556394545.db2.gz VSMKCTIVYMLDBZ-UHFFFAOYSA-N 1 2 462.619 4.033 50 30 JIEALO N#C[C@@H](c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1cccs1 ZINC000055414559 569591930 /nfs/dbraw/zinc/59/19/30/569591930.db2.gz GZJVDUJQNYFZGG-QFIPXVFZSA-N 1 2 489.626 4.052 50 30 JIEALO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057063747 569594221 /nfs/dbraw/zinc/59/42/21/569594221.db2.gz ZDRJQZJQJWWYFJ-AREMUKBSSA-N 1 2 497.624 4.299 50 30 JIEALO CCc1nnc2n1C[C@H](C[NH+](Cc1cn3ccccc3c1C#N)Cc1cn3ccccc3c1C#N)CC2 ZINC000069770122 569693615 /nfs/dbraw/zinc/69/36/15/569693615.db2.gz STIWQAXWXGZVHE-NRFANRHFSA-N 1 2 488.599 4.354 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2OC)cc1 ZINC000096101696 569732703 /nfs/dbraw/zinc/73/27/03/569732703.db2.gz FCRFQWJFHSEQLD-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000096101691 569732710 /nfs/dbraw/zinc/73/27/10/569732710.db2.gz LAPPNFJXKNJOFW-NRFANRHFSA-N 1 2 469.900 4.353 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000096101691 569732711 /nfs/dbraw/zinc/73/27/11/569732711.db2.gz LAPPNFJXKNJOFW-NRFANRHFSA-N 1 2 469.900 4.353 50 30 JIEALO COc1ccccc1[C@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000097967101 569748117 /nfs/dbraw/zinc/74/81/17/569748117.db2.gz DBYNMYYIJAXMJP-NRFANRHFSA-N 1 2 496.361 4.323 50 30 JIEALO Cc1c(=O)c2cccc(-c3nc(C#N)c(NCCC[NH+]4CCOCC4)o3)c2oc1-c1ccccc1 ZINC000036360241 569772602 /nfs/dbraw/zinc/77/26/02/569772602.db2.gz WIEILPPKQNBYGH-UHFFFAOYSA-N 1 2 470.529 4.429 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000101062523 569780737 /nfs/dbraw/zinc/78/07/37/569780737.db2.gz AKUHMDGINIFDLB-NHFXJNLRSA-N 1 2 484.325 4.297 50 30 JIEALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1 ZINC000009863070 195002522 /nfs/dbraw/zinc/00/25/22/195002522.db2.gz YDXCHQVNSRMZCS-QHCPKHFHSA-N 1 2 474.609 4.029 50 30 JIEALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1 ZINC000009863070 195002524 /nfs/dbraw/zinc/00/25/24/195002524.db2.gz YDXCHQVNSRMZCS-QHCPKHFHSA-N 1 2 474.609 4.029 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102525920 130178362 /nfs/dbraw/zinc/17/83/62/130178362.db2.gz ZNTSVYAKMCMLBZ-NXLSWJSLSA-N 1 2 493.535 4.332 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000102873732 130345727 /nfs/dbraw/zinc/34/57/27/130345727.db2.gz CGTVTQIEYPTVFN-MOBKVPTQSA-N 1 2 456.970 4.421 50 30 JIEALO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102878206 130352069 /nfs/dbraw/zinc/35/20/69/130352069.db2.gz KFNRMCFAYJODCA-MOBKVPTQSA-N 1 2 481.936 4.066 50 30 JIEALO C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N4CCN(c5cccc[nH+]5)CC4)c3)c(=O)c2c1 ZINC000020721560 518617571 /nfs/dbraw/zinc/61/75/71/518617571.db2.gz UOYDABQJQDAPDU-UHFFFAOYSA-N 1 2 495.583 4.006 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009334329 519046158 /nfs/dbraw/zinc/04/61/58/519046158.db2.gz NFZPWAICDALMFB-DEOSSOPVSA-N 1 2 457.530 4.425 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009334329 519046166 /nfs/dbraw/zinc/04/61/66/519046166.db2.gz NFZPWAICDALMFB-DEOSSOPVSA-N 1 2 457.530 4.425 50 30 JIEALO C=CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000016741926 519061842 /nfs/dbraw/zinc/06/18/42/519061842.db2.gz COPFXTDBAAQACI-SANMLTNESA-N 1 2 488.584 4.242 50 30 JIEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000009191774 519761932 /nfs/dbraw/zinc/76/19/32/519761932.db2.gz XYWAGYAVJATYKY-QHCPKHFHSA-N 1 2 484.618 4.084 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000009994289 520325977 /nfs/dbraw/zinc/32/59/77/520325977.db2.gz OQGCMOIISYUZNG-SANMLTNESA-N 1 2 492.616 4.393 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008892555 520421794 /nfs/dbraw/zinc/42/17/94/520421794.db2.gz DWKYXQBFYDECNV-JOCHJYFZSA-N 1 2 481.574 4.411 50 30 JIEALO CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(cc1C#N)C[N@H+](Cc1ccccc1)CC2 ZINC000033317847 521551951 /nfs/dbraw/zinc/55/19/51/521551951.db2.gz BOUDNXKNEZFCAT-UHFFFAOYSA-N 1 2 486.597 4.419 50 30 JIEALO CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(cc1C#N)C[N@@H+](Cc1ccccc1)CC2 ZINC000033317847 521551956 /nfs/dbraw/zinc/55/19/56/521551956.db2.gz BOUDNXKNEZFCAT-UHFFFAOYSA-N 1 2 486.597 4.419 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000015934787 525515208 /nfs/dbraw/zinc/51/52/08/525515208.db2.gz YBZSPYNGANYAPU-WAIKUNEKSA-N 1 2 461.493 4.014 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000015934787 525515219 /nfs/dbraw/zinc/51/52/19/525515219.db2.gz YBZSPYNGANYAPU-WAIKUNEKSA-N 1 2 461.493 4.014 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009292602 525515944 /nfs/dbraw/zinc/51/59/44/525515944.db2.gz NVPZWFWRNFXONL-WAIKUNEKSA-N 1 2 461.493 4.014 50 30 JIEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102590985 535122046 /nfs/dbraw/zinc/12/20/46/535122046.db2.gz GLOWGQBWLJBPTK-NXLSWJSLSA-N 1 2 480.580 4.267 50 30 JIEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102717323 535373725 /nfs/dbraw/zinc/37/37/25/535373725.db2.gz ZEUZOVATSPSBNL-NPJIAGGLSA-N 1 2 487.556 4.290 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(F)c2)cc1Cl ZINC000102540713 536565046 /nfs/dbraw/zinc/56/50/46/536565046.db2.gz JUSHARJNKKWRSH-MRJHHRETSA-N 1 2 469.900 4.196 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(F)c2)cc1Cl ZINC000102540713 536565051 /nfs/dbraw/zinc/56/50/51/536565051.db2.gz JUSHARJNKKWRSH-MRJHHRETSA-N 1 2 469.900 4.196 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001112120 553909124 /nfs/dbraw/zinc/90/91/24/553909124.db2.gz HQBLEFMSMPYVQT-HSZRJFAPSA-N 1 2 487.512 4.315 50 30 JIEALO CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)c1 ZINC000005919263 554496162 /nfs/dbraw/zinc/49/61/62/554496162.db2.gz UYQVBBXHSWQFRR-NRFANRHFSA-N 1 2 451.548 4.402 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000006445658 554539939 /nfs/dbraw/zinc/53/99/39/554539939.db2.gz XDDCEVBHTWHPMG-FQEVSTJZSA-N 1 2 466.881 4.113 50 30 JIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008857751 554754294 /nfs/dbraw/zinc/75/42/94/554754294.db2.gz XPOKRBOAUFHUAR-DEOSSOPVSA-N 1 2 499.007 4.428 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008858235 554755054 /nfs/dbraw/zinc/75/50/54/554755054.db2.gz IHAZNOSDTWXBGT-HSZRJFAPSA-N 1 2 490.516 4.249 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000008859477 554755972 /nfs/dbraw/zinc/75/59/72/554755972.db2.gz BTCIWZJJPLYWMB-JOCHJYFZSA-N 1 2 483.634 4.184 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008892656 554780979 /nfs/dbraw/zinc/78/09/79/554780979.db2.gz FLLREUSGJIFSKT-QHCPKHFHSA-N 1 2 463.509 4.480 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008892656 554780980 /nfs/dbraw/zinc/78/09/80/554780980.db2.gz FLLREUSGJIFSKT-QHCPKHFHSA-N 1 2 463.509 4.480 50 30 JIEALO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000009595751 555412171 /nfs/dbraw/zinc/41/21/71/555412171.db2.gz AFYCHUCIXNGLEE-INIZCTEOSA-N 1 2 466.607 4.272 50 30 JIEALO C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(=O)oc2c1 ZINC000013629920 555541169 /nfs/dbraw/zinc/54/11/69/555541169.db2.gz WHHWTBIMAADZKY-UHFFFAOYSA-N 1 2 462.546 4.070 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020057211 555620404 /nfs/dbraw/zinc/62/04/04/555620404.db2.gz JVXLLDJMCSPETD-RUZDIDTESA-N 1 2 478.589 4.083 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000020081983 555630543 /nfs/dbraw/zinc/63/05/43/555630543.db2.gz KQUMVNQJOOQWMB-NRFANRHFSA-N 1 2 475.372 4.294 50 30 JIEALO COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023797039 556088453 /nfs/dbraw/zinc/08/84/53/556088453.db2.gz ROQVTCOSHKDVEX-UHFFFAOYSA-N 1 2 491.595 4.437 50 30 JIEALO N#Cc1ccc(C[N@H+]2CCCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000024527830 556133864 /nfs/dbraw/zinc/13/38/64/556133864.db2.gz CBXVTYPFQCXUHC-UHFFFAOYSA-N 1 2 498.612 4.015 50 30 JIEALO N#Cc1ccc(C[N@@H+]2CCCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000024527830 556133870 /nfs/dbraw/zinc/13/38/70/556133870.db2.gz CBXVTYPFQCXUHC-UHFFFAOYSA-N 1 2 498.612 4.015 50 30 JIEALO C[N@H+](CC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br)Cc1ccccc1N1CCCCC1 ZINC000082111900 569708109 /nfs/dbraw/zinc/70/81/09/569708109.db2.gz OFWQWCGAJIWJDM-UHFFFAOYSA-N 1 2 472.387 4.329 50 30 JIEALO C[N@@H+](CC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br)Cc1ccccc1N1CCCCC1 ZINC000082111900 569708111 /nfs/dbraw/zinc/70/81/11/569708111.db2.gz OFWQWCGAJIWJDM-UHFFFAOYSA-N 1 2 472.387 4.329 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000086053412 569717008 /nfs/dbraw/zinc/71/70/08/569717008.db2.gz VPXGMJZAWKVFDS-NRFANRHFSA-N 1 2 496.907 4.122 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000095483811 569725327 /nfs/dbraw/zinc/72/53/27/569725327.db2.gz OJKKAPSSTBWOSG-DEOSSOPVSA-N 1 2 493.535 4.488 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000095892004 569729477 /nfs/dbraw/zinc/72/94/77/569729477.db2.gz KUKIQGAOOWNMQW-JOCHJYFZSA-N 1 2 475.936 4.161 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000095892004 569729478 /nfs/dbraw/zinc/72/94/78/569729478.db2.gz KUKIQGAOOWNMQW-JOCHJYFZSA-N 1 2 475.936 4.161 50 30 JIEALO COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccs1 ZINC000097968793 569748126 /nfs/dbraw/zinc/74/81/26/569748126.db2.gz CXIDHNLYQVKZQZ-IBGZPJMESA-N 1 2 457.939 4.275 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccs2)ccc1OCC(C)C ZINC000102175592 569810873 /nfs/dbraw/zinc/81/08/73/569810873.db2.gz IZSMOCGNHFYBMW-NXLSWJSLSA-N 1 2 498.645 4.235 50 30 JIEALO N#C/C(C(N)=O)=c1/cc([NH2+]C2CCCCC2)cc2c1=N[C@@]13CCCC[C@@H]1CC1=C(CCCC1)N23 ZINC000104042221 569840020 /nfs/dbraw/zinc/84/00/20/569840020.db2.gz DZVVMIPMTURVNU-HQQROYOHSA-N 1 2 457.622 4.149 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 ZINC000104245443 569843999 /nfs/dbraw/zinc/84/39/99/569843999.db2.gz AHJNJJDAZGLQAH-MRJHHRETSA-N 1 2 493.362 4.277 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096301084 130054008 /nfs/dbraw/zinc/05/40/08/130054008.db2.gz FMAHTLHUXAHQQI-DEOSSOPVSA-N 1 2 457.530 4.425 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096301084 130054010 /nfs/dbraw/zinc/05/40/10/130054010.db2.gz FMAHTLHUXAHQQI-DEOSSOPVSA-N 1 2 457.530 4.425 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000096304928 130054909 /nfs/dbraw/zinc/05/49/09/130054909.db2.gz KFEOLAASHVMNOD-DEOSSOPVSA-N 1 2 457.530 4.425 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000096304928 130054911 /nfs/dbraw/zinc/05/49/11/130054911.db2.gz KFEOLAASHVMNOD-DEOSSOPVSA-N 1 2 457.530 4.425 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102486336 130140310 /nfs/dbraw/zinc/14/03/10/130140310.db2.gz WGKHLERIZYYBMB-XTNNDJGYSA-N 1 2 477.948 4.372 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102486336 130140312 /nfs/dbraw/zinc/14/03/12/130140312.db2.gz WGKHLERIZYYBMB-XTNNDJGYSA-N 1 2 477.948 4.372 50 30 JIEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)cc1C ZINC000102532485 130185762 /nfs/dbraw/zinc/18/57/62/130185762.db2.gz CNLOYBMAHYKVMV-SBXHHDGASA-N 1 2 498.645 4.379 50 30 JIEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102590978 130218597 /nfs/dbraw/zinc/21/85/97/130218597.db2.gz GLOWGQBWLJBPTK-SBXHHDGASA-N 1 2 480.580 4.267 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102644132 130229380 /nfs/dbraw/zinc/22/93/80/130229380.db2.gz WGKHLERIZYYBMB-LEQIOXTRSA-N 1 2 477.948 4.372 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102644132 130229383 /nfs/dbraw/zinc/22/93/83/130229383.db2.gz WGKHLERIZYYBMB-LEQIOXTRSA-N 1 2 477.948 4.372 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102644135 130229396 /nfs/dbraw/zinc/22/93/96/130229396.db2.gz WGKHLERIZYYBMB-FIMCBBJJSA-N 1 2 477.948 4.372 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102644135 130229399 /nfs/dbraw/zinc/22/93/99/130229399.db2.gz WGKHLERIZYYBMB-FIMCBBJJSA-N 1 2 477.948 4.372 50 30 JIEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102717326 130263798 /nfs/dbraw/zinc/26/37/98/130263798.db2.gz ZEUZOVATSPSBNL-IUKMQXEJSA-N 1 2 487.556 4.290 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1 ZINC000102880260 130355809 /nfs/dbraw/zinc/35/58/09/130355809.db2.gz DTJLQBVXGHDZDW-HFEWCJDKSA-N 1 2 475.936 4.005 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102881720 130358743 /nfs/dbraw/zinc/35/87/43/130358743.db2.gz CTBJFYFIAQDRFK-SELCWUDQSA-N 1 2 456.955 4.122 50 30 JIEALO C=CCN(CC=C)C(=O)C[N@@H+](CCCC)CC(=O)N1CCS[C@H]1c1ccccc1Cl ZINC000035843719 518763498 /nfs/dbraw/zinc/76/34/98/518763498.db2.gz WGDLPTKUTZHAQD-QHCPKHFHSA-N 1 2 450.048 4.217 50 30 JIEALO C=CCN(CC=C)C(=O)C[N@H+](CCCC)CC(=O)N1CCS[C@H]1c1ccccc1Cl ZINC000035843719 518763506 /nfs/dbraw/zinc/76/35/06/518763506.db2.gz WGDLPTKUTZHAQD-QHCPKHFHSA-N 1 2 450.048 4.217 50 30 JIEALO C=CCNC(=O)N(CC)Cc1nn(-c2ccccc2)c2c1C[N@H+](Cc1ccc(OC)cc1)CC2 ZINC000035887334 518903615 /nfs/dbraw/zinc/90/36/15/518903615.db2.gz AIDNJKHMIIKWOD-UHFFFAOYSA-N 1 2 459.594 4.157 50 30 JIEALO C=CCNC(=O)N(CC)Cc1nn(-c2ccccc2)c2c1C[N@@H+](Cc1ccc(OC)cc1)CC2 ZINC000035887334 518903619 /nfs/dbraw/zinc/90/36/19/518903619.db2.gz AIDNJKHMIIKWOD-UHFFFAOYSA-N 1 2 459.594 4.157 50 30 JIEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1C ZINC000009020118 520856558 /nfs/dbraw/zinc/85/65/58/520856558.db2.gz MUDQRBSZSACXJB-AREMUKBSSA-N 1 2 492.616 4.475 50 30 JIEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102926196 535122084 /nfs/dbraw/zinc/12/20/84/535122084.db2.gz AYCADELHPSCOGM-MOBKVPTQSA-N 1 2 468.619 4.190 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102883852 535284982 /nfs/dbraw/zinc/28/49/82/535284982.db2.gz MWKUILXNZBERSD-MRJHHRETSA-N 1 2 451.548 4.245 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008858437 554755261 /nfs/dbraw/zinc/75/52/61/554755261.db2.gz UNVKRNNGUVRKPV-RUZDIDTESA-N 1 2 478.589 4.084 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008892655 554780983 /nfs/dbraw/zinc/78/09/83/554780983.db2.gz FLLREUSGJIFSKT-HSZRJFAPSA-N 1 2 463.509 4.480 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000008892655 554780984 /nfs/dbraw/zinc/78/09/84/554780984.db2.gz FLLREUSGJIFSKT-HSZRJFAPSA-N 1 2 463.509 4.480 50 30 JIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000008895808 554785396 /nfs/dbraw/zinc/78/53/96/554785396.db2.gz HGRYIBRFXBFQFU-QHCPKHFHSA-N 1 2 480.948 4.387 50 30 JIEALO CN(C)c1ccc(/C=[NH+]/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013140557 555337477 /nfs/dbraw/zinc/33/74/77/555337477.db2.gz VKAJUOOPAOQEJT-ZFJBLLOBSA-N 1 2 488.595 4.356 50 30 JIEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[NH+]1CCC(C(=O)N2CCCCCC2)CC1 ZINC000009620415 555456626 /nfs/dbraw/zinc/45/66/26/555456626.db2.gz BASUNHSVRJORTO-GOSISDBHSA-N 1 2 456.656 4.330 50 30 JIEALO Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CC[NH+](C)CC2)cc1 ZINC000019944147 555562218 /nfs/dbraw/zinc/56/22/18/555562218.db2.gz BFDYTCHBNTYRPB-MUUNZHRXSA-N 1 2 472.633 4.385 50 30 JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3F)oc21 ZINC000013692048 555586478 /nfs/dbraw/zinc/58/64/78/555586478.db2.gz NZERNSLXKSRCTF-QFIPXVFZSA-N 1 2 475.476 4.446 50 30 JIEALO Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)c1 ZINC000020167062 555677675 /nfs/dbraw/zinc/67/76/75/555677675.db2.gz HUKKBBFBNATZRN-HXUWFJFHSA-N 1 2 457.368 4.206 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020229382 555719739 /nfs/dbraw/zinc/71/97/39/555719739.db2.gz LDNNQIWJSNUWEW-DEOSSOPVSA-N 1 2 496.991 4.205 50 30 JIEALO COc1ccccc1[C@@H]1C(C(=O)c2ccc3ccccc3c2O)=C(O)C(=O)N1CCC[NH+](C)C ZINC000020309098 555765648 /nfs/dbraw/zinc/76/56/48/555765648.db2.gz VKUBYYBNDMNXRG-HSZRJFAPSA-N 1 2 460.530 4.084 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccccc1F ZINC000020309293 555765987 /nfs/dbraw/zinc/76/59/87/555765987.db2.gz RNKMTTQGMKVFBY-FQEVSTJZSA-N 1 2 491.357 4.214 50 30 JIEALO COc1cccc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C#N)cc3)c3cccc(OC)c3)CC2)c1 ZINC000023428859 556055074 /nfs/dbraw/zinc/05/50/74/556055074.db2.gz MDZXNVZZJTWWAN-MUUNZHRXSA-N 1 2 485.584 4.291 50 30 JIEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccccc3OC)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023430865 556055450 /nfs/dbraw/zinc/05/54/50/556055450.db2.gz FLVHTBRJFALDJI-MUUNZHRXSA-N 1 2 485.584 4.291 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934724 556072209 /nfs/dbraw/zinc/07/22/09/556072209.db2.gz GBWZUEVDMKNXLU-HOYKHHGWSA-N 1 2 457.530 4.184 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934724 556072211 /nfs/dbraw/zinc/07/22/11/556072211.db2.gz GBWZUEVDMKNXLU-HOYKHHGWSA-N 1 2 457.530 4.184 50 30 JIEALO C=CCn1c(COc2ccc(F)cc2)nnc1S[C@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023935074 556101659 /nfs/dbraw/zinc/10/16/59/556101659.db2.gz PXDLJMNVVBKJIT-HXUWFJFHSA-N 1 2 495.624 4.007 50 30 JIEALO C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023935078 556101719 /nfs/dbraw/zinc/10/17/19/556101719.db2.gz PXDLJMNVVBKJIT-FQEVSTJZSA-N 1 2 495.624 4.007 50 30 JIEALO N#CC1(NC(=O)Cn2c(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c3c2=O)CCCC1 ZINC000012908472 556127516 /nfs/dbraw/zinc/12/75/16/556127516.db2.gz LXCJXRDHRZTAAC-UHFFFAOYSA-N 1 2 481.647 4.125 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000018115739 556289543 /nfs/dbraw/zinc/28/95/43/556289543.db2.gz YCDHVIDPERJWKR-HXUWFJFHSA-N 1 2 466.335 4.314 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000018115739 556289545 /nfs/dbraw/zinc/28/95/45/556289545.db2.gz YCDHVIDPERJWKR-HXUWFJFHSA-N 1 2 466.335 4.314 50 30 JIEALO COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3CC[NH+](C)CC3)n2)cc1 ZINC000034138512 569639689 /nfs/dbraw/zinc/63/96/89/569639689.db2.gz MYNDSDNNOXAPCF-UHFFFAOYSA-N 1 2 458.587 4.162 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)cc1 ZINC000096901180 569743646 /nfs/dbraw/zinc/74/36/46/569743646.db2.gz JFIPTBULLKISNK-NRFANRHFSA-N 1 2 451.548 4.402 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000097955206 569747833 /nfs/dbraw/zinc/74/78/33/569747833.db2.gz JUYRORHXIKTYJM-SIBVEZHUSA-N 1 2 499.567 4.440 50 30 JIEALO CC(C=Cc1ccc(N(C)C)cc1)=[NH+]NC(=N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100059815 569752221 /nfs/dbraw/zinc/75/22/21/569752221.db2.gz TUEXEQJMCWREDJ-LQWDYULOSA-N 1 2 469.998 4.385 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)cc1 ZINC000101287998 569789708 /nfs/dbraw/zinc/78/97/08/569789708.db2.gz HYNZBJLUCYLPNI-ZHHPLPSFSA-N 1 2 461.493 4.099 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102860453 569824820 /nfs/dbraw/zinc/82/48/20/569824820.db2.gz ATWDMNFTPSEBRN-ZHHPLPSFSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102860453 569824821 /nfs/dbraw/zinc/82/48/21/569824821.db2.gz ATWDMNFTPSEBRN-ZHHPLPSFSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccco2)cc1Cl ZINC000102866533 569825803 /nfs/dbraw/zinc/82/58/03/569825803.db2.gz WUZNGGIDLPVBFW-NHFXJNLRSA-N 1 2 455.898 4.040 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102928358 569827125 /nfs/dbraw/zinc/82/71/25/569827125.db2.gz PDSJMVBIJZIZIM-WOOAAIBNSA-N 1 2 481.401 4.199 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000102929295 569827584 /nfs/dbraw/zinc/82/75/84/569827584.db2.gz IVSUTLWKMQLVSH-JBCNATCCSA-N 1 2 469.900 4.196 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000102929295 569827586 /nfs/dbraw/zinc/82/75/86/569827586.db2.gz IVSUTLWKMQLVSH-JBCNATCCSA-N 1 2 469.900 4.196 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)c1 ZINC000102930767 569828160 /nfs/dbraw/zinc/82/81/60/569828160.db2.gz HQKXJNMBLHODTF-MRJHHRETSA-N 1 2 451.910 4.057 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Cl)c2)c1 ZINC000102930767 569828162 /nfs/dbraw/zinc/82/81/62/569828162.db2.gz HQKXJNMBLHODTF-MRJHHRETSA-N 1 2 451.910 4.057 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102932962 569829044 /nfs/dbraw/zinc/82/90/44/569829044.db2.gz RGVOPAUBLMHEMU-MOBKVPTQSA-N 1 2 481.936 4.066 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102932962 569829045 /nfs/dbraw/zinc/82/90/45/569829045.db2.gz RGVOPAUBLMHEMU-MOBKVPTQSA-N 1 2 481.936 4.066 50 30 JIEALO N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH+]c[nH]1 ZINC000003925649 194367030 /nfs/dbraw/zinc/36/70/30/194367030.db2.gz OLCWFLWEHWLBTO-HSZRJFAPSA-N 1 2 489.626 4.165 50 30 investigational JIEALO N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]c[nH+]1 ZINC000003925649 194367032 /nfs/dbraw/zinc/36/70/32/194367032.db2.gz OLCWFLWEHWLBTO-HSZRJFAPSA-N 1 2 489.626 4.165 50 30 investigational JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000102538685 130193470 /nfs/dbraw/zinc/19/34/70/130193470.db2.gz NBNYYMRBGMTPGD-JBCNATCCSA-N 1 2 451.910 4.057 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000102538685 130193474 /nfs/dbraw/zinc/19/34/74/130193474.db2.gz NBNYYMRBGMTPGD-JBCNATCCSA-N 1 2 451.910 4.057 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Cl)cc1 ZINC000102880262 130355703 /nfs/dbraw/zinc/35/57/03/130355703.db2.gz DTJLQBVXGHDZDW-IAMBOQNYSA-N 1 2 475.936 4.005 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)cc2)cc1Cl ZINC000102883611 130364351 /nfs/dbraw/zinc/36/43/51/130364351.db2.gz VTVYYXIBJUCCAT-AYWGPLOBSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)cc2)cc1Cl ZINC000102883611 130364354 /nfs/dbraw/zinc/36/43/54/130364354.db2.gz VTVYYXIBJUCCAT-AYWGPLOBSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102885808 130366889 /nfs/dbraw/zinc/36/68/89/130366889.db2.gz QFNYVJSQLFWWRX-ONDFOOFZSA-N 1 2 487.556 4.117 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102885808 130366894 /nfs/dbraw/zinc/36/68/94/130366894.db2.gz QFNYVJSQLFWWRX-ONDFOOFZSA-N 1 2 487.556 4.117 50 30 JIEALO CC[N@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000009220852 520359352 /nfs/dbraw/zinc/35/93/52/520359352.db2.gz DIVWWVSDRXWYAD-LEBHPONQSA-N 1 2 462.594 4.175 50 30 JIEALO CC[N@@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000009220852 520359359 /nfs/dbraw/zinc/35/93/59/520359359.db2.gz DIVWWVSDRXWYAD-LEBHPONQSA-N 1 2 462.594 4.175 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000009994142 520874290 /nfs/dbraw/zinc/87/42/90/520874290.db2.gz ADKQUDNIYRTOKZ-DEOSSOPVSA-N 1 2 499.007 4.348 50 30 JIEALO CCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000016735532 520908681 /nfs/dbraw/zinc/90/86/81/520908681.db2.gz RQOGNVAVMGANHH-DEOSSOPVSA-N 1 2 482.577 4.068 50 30 JIEALO CCOC(=O)[C@@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc(C)c(Br)c3)C2=O)C1 ZINC000012413120 521116071 /nfs/dbraw/zinc/11/60/71/521116071.db2.gz JPLMFJFAJMZAEY-LYYOGKFUSA-N 1 2 484.394 4.458 50 30 JIEALO CCOC(=O)[C@@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc(C)c(Br)c3)C2=O)C1 ZINC000012413120 521116080 /nfs/dbraw/zinc/11/60/80/521116080.db2.gz JPLMFJFAJMZAEY-LYYOGKFUSA-N 1 2 484.394 4.458 50 30 JIEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)oc(=O)cc4C(F)(F)F)[N@H+](C)CC3)OCO2 ZINC000020411976 521885370 /nfs/dbraw/zinc/88/53/70/521885370.db2.gz OASLOYFPHBGTSZ-GOSISDBHSA-N 1 2 487.430 4.161 50 30 biogenic JIEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)oc(=O)cc4C(F)(F)F)[N@@H+](C)CC3)OCO2 ZINC000020411976 521885377 /nfs/dbraw/zinc/88/53/77/521885377.db2.gz OASLOYFPHBGTSZ-GOSISDBHSA-N 1 2 487.430 4.161 50 30 biogenic JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020390990 525984052 /nfs/dbraw/zinc/98/40/52/525984052.db2.gz HVWVMQLXWJHORS-SANMLTNESA-N 1 2 492.616 4.330 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000013214163 526688665 /nfs/dbraw/zinc/68/86/65/526688665.db2.gz FUUNXSBOVYFMIU-GOSISDBHSA-N 1 2 456.955 4.278 50 30 JIEALO Cc1sc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1C[NH+]1CCOCC1 ZINC000012372416 526886582 /nfs/dbraw/zinc/88/65/82/526886582.db2.gz AUYROJQGUGDLDB-AREMUKBSSA-N 1 2 477.630 4.495 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000020081979 527671131 /nfs/dbraw/zinc/67/11/31/527671131.db2.gz KQUMVNQJOOQWMB-OAQYLSRUSA-N 1 2 475.372 4.294 50 30 JIEALO CC[NH+]=C(Nc1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000103458501 535422568 /nfs/dbraw/zinc/42/25/68/535422568.db2.gz ULWBIJVWGDLJFS-MRXNPFEDSA-N 1 2 450.333 4.251 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001112114 553909078 /nfs/dbraw/zinc/90/90/78/553909078.db2.gz HQBLEFMSMPYVQT-QHCPKHFHSA-N 1 2 487.512 4.315 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000006446701 554540906 /nfs/dbraw/zinc/54/09/06/554540906.db2.gz YCDHVIDPERJWKR-FQEVSTJZSA-N 1 2 466.335 4.314 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000006446701 554540908 /nfs/dbraw/zinc/54/09/08/554540908.db2.gz YCDHVIDPERJWKR-FQEVSTJZSA-N 1 2 466.335 4.314 50 30 JIEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1Cl ZINC000008740846 554642922 /nfs/dbraw/zinc/64/29/22/554642922.db2.gz ZBNKPVZNSFIYQW-LCJITAHGSA-N 1 2 466.965 4.040 50 30 JIEALO C[NH+]1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2[C@H]2CC=CCC2)CC1 ZINC000019944140 555562194 /nfs/dbraw/zinc/56/21/94/555562194.db2.gz QTYXMLOSGOBYNH-CCLHPLFOSA-N 1 2 462.638 4.061 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020149714 555665376 /nfs/dbraw/zinc/66/53/76/555665376.db2.gz KWPNMLYAIHQPLM-RUZDIDTESA-N 1 2 490.556 4.132 50 30 JIEALO CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020190952 555692100 /nfs/dbraw/zinc/69/21/00/555692100.db2.gz CEHHGDDTATWNAM-DEOSSOPVSA-N 1 2 480.580 4.424 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3O)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020309114 555765676 /nfs/dbraw/zinc/76/56/76/555765676.db2.gz ZMRUBUMZTYBJKD-QHCPKHFHSA-N 1 2 460.530 4.084 50 30 JIEALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1 ZINC000015518459 555912810 /nfs/dbraw/zinc/91/28/10/555912810.db2.gz IANICJPZTJYEKL-HSZRJFAPSA-N 1 2 462.550 4.411 50 30 JIEALO COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1 ZINC000015518459 555912811 /nfs/dbraw/zinc/91/28/11/555912811.db2.gz IANICJPZTJYEKL-HSZRJFAPSA-N 1 2 462.550 4.411 50 30 JIEALO COc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000022333771 555922567 /nfs/dbraw/zinc/92/25/67/555922567.db2.gz MQTXRVRDCXVSES-SFHVURJKSA-N 1 2 476.606 4.425 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934757 556071978 /nfs/dbraw/zinc/07/19/78/556071978.db2.gz SIVLMIXGEBXGEV-CJAUYULYSA-N 1 2 487.556 4.274 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934757 556071981 /nfs/dbraw/zinc/07/19/81/556071981.db2.gz SIVLMIXGEBXGEV-CJAUYULYSA-N 1 2 487.556 4.274 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934755 556072034 /nfs/dbraw/zinc/07/20/34/556072034.db2.gz SIVLMIXGEBXGEV-BVZFJXPGSA-N 1 2 487.556 4.274 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934755 556072040 /nfs/dbraw/zinc/07/20/40/556072040.db2.gz SIVLMIXGEBXGEV-BVZFJXPGSA-N 1 2 487.556 4.274 50 30 JIEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000013121364 556337153 /nfs/dbraw/zinc/33/71/53/556337153.db2.gz LQROIDHYGYZSPR-FYYLOGMGSA-N 1 2 478.593 4.093 50 30 JIEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000013121364 556337157 /nfs/dbraw/zinc/33/71/57/556337157.db2.gz LQROIDHYGYZSPR-FYYLOGMGSA-N 1 2 478.593 4.093 50 30 JIEALO CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(CCC[NH+]3CCOCC3)C1=O)OCO2 ZINC000019825008 556396321 /nfs/dbraw/zinc/39/63/21/556396321.db2.gz DJJMZEYRPQUYQG-YCJCGMCGSA-N 1 2 495.601 4.140 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000095006831 569721428 /nfs/dbraw/zinc/72/14/28/569721428.db2.gz AIFVJXLOYNZPRH-OAQYLSRUSA-N 1 2 469.900 4.353 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000095006831 569721430 /nfs/dbraw/zinc/72/14/30/569721430.db2.gz AIFVJXLOYNZPRH-OAQYLSRUSA-N 1 2 469.900 4.353 50 30 JIEALO COc1ccccc1[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000097967100 569748129 /nfs/dbraw/zinc/74/81/29/569748129.db2.gz DBYNMYYIJAXMJP-OAQYLSRUSA-N 1 2 496.361 4.323 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 ZINC000101100206 569782697 /nfs/dbraw/zinc/78/26/97/569782697.db2.gz JKPUOGULYQAUAB-NHFXJNLRSA-N 1 2 484.325 4.297 50 30 JIEALO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1 ZINC000101100206 569782698 /nfs/dbraw/zinc/78/26/98/569782698.db2.gz JKPUOGULYQAUAB-NHFXJNLRSA-N 1 2 484.325 4.297 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000101287330 569789544 /nfs/dbraw/zinc/78/95/44/569789544.db2.gz IROKQKOLEMJTFG-NXLSWJSLSA-N 1 2 457.530 4.268 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000101287330 569789545 /nfs/dbraw/zinc/78/95/45/569789545.db2.gz IROKQKOLEMJTFG-NXLSWJSLSA-N 1 2 457.530 4.268 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1Cl ZINC000102929287 569827601 /nfs/dbraw/zinc/82/76/01/569827601.db2.gz FBYOLDJZZINOLX-HOGKFDNTSA-N 1 2 465.937 4.447 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1Cl ZINC000102929287 569827603 /nfs/dbraw/zinc/82/76/03/569827603.db2.gz FBYOLDJZZINOLX-HOGKFDNTSA-N 1 2 465.937 4.447 50 30 JIEALO C[NH+]1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2[C@@H]2CC=CCC2)CC1 ZINC000226620303 570038119 /nfs/dbraw/zinc/03/81/19/570038119.db2.gz QTYXMLOSGOBYNH-HRFSGMKKSA-N 1 2 462.638 4.061 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102368682 130122172 /nfs/dbraw/zinc/12/21/72/130122172.db2.gz VFCMBHLHUYUSRZ-SBXHHDGASA-N 1 2 459.546 4.491 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102368682 130122175 /nfs/dbraw/zinc/12/21/75/130122175.db2.gz VFCMBHLHUYUSRZ-SBXHHDGASA-N 1 2 459.546 4.491 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102402527 130126386 /nfs/dbraw/zinc/12/63/86/130126386.db2.gz LBUDBEVAOLQUSL-KQAPWQHSSA-N 1 2 483.572 4.475 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102489936 130143961 /nfs/dbraw/zinc/14/39/61/130143961.db2.gz RYRREGMZKSWISX-SBXHHDGASA-N 1 2 459.546 4.492 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102489936 130143965 /nfs/dbraw/zinc/14/39/65/130143965.db2.gz RYRREGMZKSWISX-SBXHHDGASA-N 1 2 459.546 4.492 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000102523929 130176066 /nfs/dbraw/zinc/17/60/66/130176066.db2.gz SJWNMVXPTGZCIQ-YDJIHCHBSA-N 1 2 484.325 4.297 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(F)cc1 ZINC000102523929 130176069 /nfs/dbraw/zinc/17/60/69/130176069.db2.gz SJWNMVXPTGZCIQ-YDJIHCHBSA-N 1 2 484.325 4.297 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102545178 130200399 /nfs/dbraw/zinc/20/03/99/130200399.db2.gz DHBBHPLEWKDTFH-KZVIGXRYSA-N 1 2 477.948 4.372 50 30 JIEALO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102545178 130200403 /nfs/dbraw/zinc/20/04/03/130200403.db2.gz DHBBHPLEWKDTFH-KZVIGXRYSA-N 1 2 477.948 4.372 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102655305 130233516 /nfs/dbraw/zinc/23/35/16/130233516.db2.gz ZDHUGFUZDDLUKS-QHGVZKGJSA-N 1 2 457.530 4.027 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102655305 130233518 /nfs/dbraw/zinc/23/35/18/130233518.db2.gz ZDHUGFUZDDLUKS-QHGVZKGJSA-N 1 2 457.530 4.027 50 30 JIEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000102680240 130236235 /nfs/dbraw/zinc/23/62/35/130236235.db2.gz FWSIHMOFCFBTFD-FJLYJQKTSA-N 1 2 466.965 4.040 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102861914 130332604 /nfs/dbraw/zinc/33/26/04/130332604.db2.gz ZZHAQHMUYQMHPF-AYWGPLOBSA-N 1 2 468.981 4.046 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102881486 130358242 /nfs/dbraw/zinc/35/82/42/130358242.db2.gz RVNRVTJPIMVNHY-NXLSWJSLSA-N 1 2 499.007 4.273 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102885805 130366824 /nfs/dbraw/zinc/36/68/24/130366824.db2.gz QFNYVJSQLFWWRX-CRJQIMHWSA-N 1 2 487.556 4.117 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102885805 130366829 /nfs/dbraw/zinc/36/68/29/130366829.db2.gz QFNYVJSQLFWWRX-CRJQIMHWSA-N 1 2 487.556 4.117 50 30 JIEALO C=CCN(CC=C)C(=O)C[N@@H+](CCCC)CC(=O)N1CCS[C@@H]1c1ccccc1Cl ZINC000035843718 518762981 /nfs/dbraw/zinc/76/29/81/518762981.db2.gz WGDLPTKUTZHAQD-HSZRJFAPSA-N 1 2 450.048 4.217 50 30 JIEALO C=CCN(CC=C)C(=O)C[N@H+](CCCC)CC(=O)N1CCS[C@@H]1c1ccccc1Cl ZINC000035843718 518762985 /nfs/dbraw/zinc/76/29/85/518762985.db2.gz WGDLPTKUTZHAQD-HSZRJFAPSA-N 1 2 450.048 4.217 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009008616 519020450 /nfs/dbraw/zinc/02/04/50/519020450.db2.gz JPODWEVUMZSULN-HSZRJFAPSA-N 1 2 488.500 4.025 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000009455770 521238483 /nfs/dbraw/zinc/23/84/83/521238483.db2.gz GKZXUPFBVXXICU-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000009455770 521238493 /nfs/dbraw/zinc/23/84/93/521238493.db2.gz GKZXUPFBVXXICU-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO O=C1c2ccc(O)c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\c1ccccc1Cl ZINC000020762982 527121886 /nfs/dbraw/zinc/12/18/86/527121886.db2.gz ZLUUGTUWQJNOGK-BUJJAYFHSA-N 1 2 474.944 4.443 50 30 biogenic JIEALO O=C1c2ccc(O)c(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\c1ccccc1Cl ZINC000020762982 527121894 /nfs/dbraw/zinc/12/18/94/527121894.db2.gz ZLUUGTUWQJNOGK-BUJJAYFHSA-N 1 2 474.944 4.443 50 30 biogenic JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009380660 527672290 /nfs/dbraw/zinc/67/22/90/527672290.db2.gz BZSVCJIWLCTBTP-FQEVSTJZSA-N 1 2 466.335 4.314 50 30 JIEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Br)cc1 ZINC000009380660 527672292 /nfs/dbraw/zinc/67/22/92/527672292.db2.gz BZSVCJIWLCTBTP-FQEVSTJZSA-N 1 2 466.335 4.314 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102882519 535417334 /nfs/dbraw/zinc/41/73/34/535417334.db2.gz ZNMSRWCHZKKNGE-ZHHPLPSFSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102882519 535417339 /nfs/dbraw/zinc/41/73/39/535417339.db2.gz ZNMSRWCHZKKNGE-ZHHPLPSFSA-N 1 2 495.963 4.456 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102622890 536565569 /nfs/dbraw/zinc/56/55/69/536565569.db2.gz MLPVFMIHUMXGJA-MRJHHRETSA-N 1 2 451.910 4.057 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102622890 536565575 /nfs/dbraw/zinc/56/55/75/536565575.db2.gz MLPVFMIHUMXGJA-MRJHHRETSA-N 1 2 451.910 4.057 50 30 JIEALO CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000002501446 554229294 /nfs/dbraw/zinc/22/92/94/554229294.db2.gz JFTKMVMNMFXIRY-QFIPXVFZSA-N 1 2 464.953 4.271 50 30 JIEALO CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000002501446 554229298 /nfs/dbraw/zinc/22/92/98/554229298.db2.gz JFTKMVMNMFXIRY-QFIPXVFZSA-N 1 2 464.953 4.271 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000006143941 554509578 /nfs/dbraw/zinc/50/95/78/554509578.db2.gz XHGRDPOJZRJKMD-RUZDIDTESA-N 1 2 492.616 4.293 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008817766 554700905 /nfs/dbraw/zinc/70/09/05/554700905.db2.gz BYTFEIHHWZQLEG-VWLOTQADSA-N 1 2 478.589 4.083 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000009008172 554862563 /nfs/dbraw/zinc/86/25/63/554862563.db2.gz ZWDTWFZDWIJTSO-OAQYLSRUSA-N 1 2 475.372 4.294 50 30 JIEALO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(C)c12 ZINC000013623742 555538110 /nfs/dbraw/zinc/53/81/10/555538110.db2.gz URBFCBIYTDXXLQ-UHFFFAOYSA-N 1 2 476.573 4.378 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020227658 555718065 /nfs/dbraw/zinc/71/80/65/555718065.db2.gz DJTSEYJLEWAPQN-XMMPIXPASA-N 1 2 499.007 4.429 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccccc1F ZINC000020309296 555766104 /nfs/dbraw/zinc/76/61/04/555766104.db2.gz RNKMTTQGMKVFBY-HXUWFJFHSA-N 1 2 491.357 4.214 50 30 JIEALO N#Cc1c(N)nc2sc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(N)c2c1-c1ccsc1 ZINC000018198359 556305359 /nfs/dbraw/zinc/30/53/59/556305359.db2.gz DDNZOVBIIFIRQX-UHFFFAOYSA-N 1 2 474.615 4.019 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313808 569792330 /nfs/dbraw/zinc/79/23/30/569792330.db2.gz QTUOXZNIUOPKMF-HUPAGYGUSA-N 1 2 499.567 4.283 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102861336 569824930 /nfs/dbraw/zinc/82/49/30/569824930.db2.gz YJVJVCMGQUENKR-HOGKFDNTSA-N 1 2 483.634 4.027 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccco2)cc1Cl ZINC000102866535 569825858 /nfs/dbraw/zinc/82/58/58/569825858.db2.gz WUZNGGIDLPVBFW-YDJIHCHBSA-N 1 2 455.898 4.040 50 30 JIEALO CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000096286707 130029685 /nfs/dbraw/zinc/02/96/85/130029685.db2.gz RLGIUQRNVNCZEX-VZRRWPJGSA-N 1 2 497.686 4.157 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102368685 130122150 /nfs/dbraw/zinc/12/21/50/130122150.db2.gz VFCMBHLHUYUSRZ-NXLSWJSLSA-N 1 2 459.546 4.491 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102368685 130122152 /nfs/dbraw/zinc/12/21/52/130122152.db2.gz VFCMBHLHUYUSRZ-NXLSWJSLSA-N 1 2 459.546 4.491 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)cc1 ZINC000102516060 130168973 /nfs/dbraw/zinc/16/89/73/130168973.db2.gz JHEVGBDUKIEWTF-JBCNATCCSA-N 1 2 451.548 4.245 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102519170 130171827 /nfs/dbraw/zinc/17/18/27/130171827.db2.gz AXPAUSLDVBBMJK-SBXHHDGASA-N 1 2 499.007 4.273 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(F)c1)c1ccc(Br)cc1 ZINC000102535763 130190261 /nfs/dbraw/zinc/19/02/61/130190261.db2.gz PXQVNRDATWVZPP-NHFXJNLRSA-N 1 2 484.325 4.297 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(F)c1 ZINC000102535763 130190262 /nfs/dbraw/zinc/19/02/62/130190262.db2.gz PXQVNRDATWVZPP-NHFXJNLRSA-N 1 2 484.325 4.297 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102872125 130343874 /nfs/dbraw/zinc/34/38/74/130343874.db2.gz YWABCPCIKAKSQJ-SBXHHDGASA-N 1 2 459.546 4.492 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102872125 130343879 /nfs/dbraw/zinc/34/38/79/130343879.db2.gz YWABCPCIKAKSQJ-SBXHHDGASA-N 1 2 459.546 4.492 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102924990 130394939 /nfs/dbraw/zinc/39/49/39/130394939.db2.gz IHCZPZRRTOTHNT-ZHHPLPSFSA-N 1 2 463.509 4.323 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102924990 130394942 /nfs/dbraw/zinc/39/49/42/130394942.db2.gz IHCZPZRRTOTHNT-ZHHPLPSFSA-N 1 2 463.509 4.323 50 30 JIEALO C=CCO[C@@H](C[NH+]1CCN(C(=O)c2ccc(OC)c(F)c2)CC1)c1cccc(N2CCCC2)c1 ZINC000022661510 518997898 /nfs/dbraw/zinc/99/78/98/518997898.db2.gz XMEWVTKVNTVTSQ-SANMLTNESA-N 1 2 467.585 4.136 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009374807 519046783 /nfs/dbraw/zinc/04/67/83/519046783.db2.gz BMISTHYTCVBAJW-BCHFMIIMSA-N 1 2 499.567 4.440 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009374807 519046790 /nfs/dbraw/zinc/04/67/90/519046790.db2.gz BMISTHYTCVBAJW-BCHFMIIMSA-N 1 2 499.567 4.440 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH+]c[nH]1)[C@H]2[C@H]1CC=CCC1 ZINC000016577952 520264487 /nfs/dbraw/zinc/26/44/87/520264487.db2.gz VEDYPZLIGYISIT-PPHZAIPVSA-N 1 2 473.621 4.369 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c[nH+]1)[C@H]2[C@H]1CC=CCC1 ZINC000016577952 520264494 /nfs/dbraw/zinc/26/44/94/520264494.db2.gz VEDYPZLIGYISIT-PPHZAIPVSA-N 1 2 473.621 4.369 50 30 JIEALO CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2O)C(=O)/C(=C\c2ccc(OC)cc2)O3)CC1 ZINC000041586179 520576976 /nfs/dbraw/zinc/57/69/76/520576976.db2.gz IGMGSIPCVNFUQH-HYARGMPZSA-N 1 2 451.519 4.101 50 30 JIEALO COc1ccc(CCN2C(=O)CS/C2=[NH+]\c2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)cc1OC ZINC000008648037 523945269 /nfs/dbraw/zinc/94/52/69/523945269.db2.gz FHLGXXBWQOLRBO-GUBHCJHISA-N 1 2 469.607 4.123 50 30 JIEALO COc1ccc(NC(=O)CSc2nc3c(cc2C#N)C[N@H+](Cc2ccccc2)CC3)c(OC)c1 ZINC000033317840 524510471 /nfs/dbraw/zinc/51/04/71/524510471.db2.gz CAUJUMDFWJAWMM-UHFFFAOYSA-N 1 2 474.586 4.260 50 30 JIEALO COc1ccc(NC(=O)CSc2nc3c(cc2C#N)C[N@@H+](Cc2ccccc2)CC3)c(OC)c1 ZINC000033317840 524510477 /nfs/dbraw/zinc/51/04/77/524510477.db2.gz CAUJUMDFWJAWMM-UHFFFAOYSA-N 1 2 474.586 4.260 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009292606 524977606 /nfs/dbraw/zinc/97/76/06/524977606.db2.gz NVPZWFWRNFXONL-HJPURHCSSA-N 1 2 461.493 4.014 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000009241474 525757149 /nfs/dbraw/zinc/75/71/49/525757149.db2.gz PACKYRFGNHNJTB-IUKMQXEJSA-N 1 2 492.616 4.137 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020390985 525791310 /nfs/dbraw/zinc/79/13/10/525791310.db2.gz HVWVMQLXWJHORS-AREMUKBSSA-N 1 2 492.616 4.330 50 30 JIEALO C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022785478 526178876 /nfs/dbraw/zinc/17/88/76/526178876.db2.gz ARUCSKROOJOHAM-SFHVURJKSA-N 1 2 455.587 4.402 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000022146119 527672716 /nfs/dbraw/zinc/67/27/16/527672716.db2.gz AQNCEQPPKYTFNY-FQEVSTJZSA-N 1 2 466.881 4.113 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001154591 553918293 /nfs/dbraw/zinc/91/82/93/553918293.db2.gz VQDKFMXQUNNPDO-HSZRJFAPSA-N 1 2 463.509 4.478 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001154591 553918296 /nfs/dbraw/zinc/91/82/96/553918296.db2.gz VQDKFMXQUNNPDO-HSZRJFAPSA-N 1 2 463.509 4.478 50 30 JIEALO CN(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000002602549 554240393 /nfs/dbraw/zinc/24/03/93/554240393.db2.gz IEYBZHZEDNTUTG-XMMPIXPASA-N 1 2 470.529 4.364 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000006279745 554523977 /nfs/dbraw/zinc/52/39/77/554523977.db2.gz YGAMRWCWFWSYIC-JOCHJYFZSA-N 1 2 481.936 4.222 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000006279745 554523978 /nfs/dbraw/zinc/52/39/78/554523978.db2.gz YGAMRWCWFWSYIC-JOCHJYFZSA-N 1 2 481.936 4.222 50 30 JIEALO Cn1c(CCc2[nH]c3ccccc3[nH+]2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000006444732 554538967 /nfs/dbraw/zinc/53/89/67/554538967.db2.gz PTMBDQBKLYAAOU-UHFFFAOYSA-N 1 2 477.619 4.019 50 30 JIEALO CC[NH+]=C(Nc1ccc(F)cc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000008396203 554571001 /nfs/dbraw/zinc/57/10/01/554571001.db2.gz ULWBIJVWGDLJFS-INIZCTEOSA-N 1 2 450.333 4.251 50 30 JIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(Cl)c1 ZINC000008818132 554701700 /nfs/dbraw/zinc/70/17/00/554701700.db2.gz DQMGQLONIPLFEB-QHCPKHFHSA-N 1 2 480.948 4.387 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1C ZINC000013427153 555399850 /nfs/dbraw/zinc/39/98/50/555399850.db2.gz IKIURODIMQUIMJ-RUZDIDTESA-N 1 2 478.589 4.084 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000013427175 555400188 /nfs/dbraw/zinc/40/01/88/555400188.db2.gz NYSGSNCESRAURC-RUZDIDTESA-N 1 2 478.589 4.003 50 30 JIEALO CC1=Nc2ccccc2N=C(NC(O)=CSC(=S)N2CC[NH+](C)CC2)[C@H]1c1ccccc1 ZINC000020169543 555680436 /nfs/dbraw/zinc/68/04/36/555680436.db2.gz VBGKZBXJQMLQMT-JOCHJYFZSA-N 1 2 465.648 4.179 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020229989 555720652 /nfs/dbraw/zinc/72/06/52/555720652.db2.gz KMNAMQQOFVAXRK-DEOSSOPVSA-N 1 2 499.007 4.429 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020309091 555765683 /nfs/dbraw/zinc/76/56/83/555765683.db2.gz CROOYUMIYXJTLT-QHCPKHFHSA-N 1 2 460.530 4.084 50 30 JIEALO CCC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)Cc1nnc(-c2cccs2)o1 ZINC000015022506 555864336 /nfs/dbraw/zinc/86/43/36/555864336.db2.gz QKIMQSJIBUXAQK-GOSISDBHSA-N 1 2 482.610 4.118 50 30 JIEALO CCC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)Cc1nnc(-c2cccs2)o1 ZINC000015022506 555864340 /nfs/dbraw/zinc/86/43/40/555864340.db2.gz QKIMQSJIBUXAQK-GOSISDBHSA-N 1 2 482.610 4.118 50 30 JIEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CC[NH+](CC)CC3)C2=O)c2cc(OC)ccc21 ZINC000022935512 555988111 /nfs/dbraw/zinc/98/81/11/555988111.db2.gz UHORMJWUKYNIEJ-AFUMVMLFSA-N 1 2 461.562 4.129 50 30 JIEALO COc1cccc(CC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C#N)cc3)c3cccc(OC)c3)CC2)c1 ZINC000023430344 556055509 /nfs/dbraw/zinc/05/55/09/556055509.db2.gz RKNFEWZAHZBLPI-GDLZYMKVSA-N 1 2 499.611 4.220 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000016805745 556161984 /nfs/dbraw/zinc/16/19/84/556161984.db2.gz GDYBPRYVEBGVKF-XMMPIXPASA-N 1 2 473.529 4.125 50 30 JIEALO C=CC[NH+]1CCN(C(=O)c2ccc(/C=C3\SC(=O)N(Cc4cccc(F)c4)C3=O)cc2)CC1 ZINC000034760986 569657817 /nfs/dbraw/zinc/65/78/17/569657817.db2.gz NYDVJPHEDNESPB-JWGURIENSA-N 1 2 465.550 4.006 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1)c1ccccc1 ZINC000091323628 569721245 /nfs/dbraw/zinc/72/12/45/569721245.db2.gz CGWUFLVATFYADR-HXUWFJFHSA-N 1 2 466.335 4.314 50 30 JIEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1 ZINC000091323628 569721247 /nfs/dbraw/zinc/72/12/47/569721247.db2.gz CGWUFLVATFYADR-HXUWFJFHSA-N 1 2 466.335 4.314 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1)c1ccccc1 ZINC000091323629 569721358 /nfs/dbraw/zinc/72/13/58/569721358.db2.gz CGWUFLVATFYADR-FQEVSTJZSA-N 1 2 466.335 4.314 50 30 JIEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1 ZINC000091323629 569721359 /nfs/dbraw/zinc/72/13/59/569721359.db2.gz CGWUFLVATFYADR-FQEVSTJZSA-N 1 2 466.335 4.314 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(F)c2)cc1Cl ZINC000095006832 569721449 /nfs/dbraw/zinc/72/14/49/569721449.db2.gz AIFVJXLOYNZPRH-NRFANRHFSA-N 1 2 469.900 4.353 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(F)c2)cc1Cl ZINC000095006832 569721450 /nfs/dbraw/zinc/72/14/50/569721450.db2.gz AIFVJXLOYNZPRH-NRFANRHFSA-N 1 2 469.900 4.353 50 30 JIEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc(F)cc1 ZINC000095528645 569725339 /nfs/dbraw/zinc/72/53/39/569725339.db2.gz KSNXNCINYVGYLS-QFIPXVFZSA-N 1 2 477.517 4.397 50 30 JIEALO Cc1ncc(C[NH+]2CCN(CCC#N)CC2)c2cc(-c3cc(=O)oc4cc5c(cc43)CCC5)oc21 ZINC000096118886 569736090 /nfs/dbraw/zinc/73/60/90/569736090.db2.gz YPVKIRNWZUYTHS-UHFFFAOYSA-N 1 2 468.557 4.430 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097969675 569748233 /nfs/dbraw/zinc/74/82/33/569748233.db2.gz MLHWEDROLQNCJC-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097969675 569748234 /nfs/dbraw/zinc/74/82/34/569748234.db2.gz MLHWEDROLQNCJC-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000101287447 569789462 /nfs/dbraw/zinc/78/94/62/569789462.db2.gz HRKOYIMCDVQZRF-AYWGPLOBSA-N 1 2 461.493 4.099 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000101287447 569789464 /nfs/dbraw/zinc/78/94/64/569789464.db2.gz HRKOYIMCDVQZRF-AYWGPLOBSA-N 1 2 461.493 4.099 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294020 569789878 /nfs/dbraw/zinc/78/98/78/569789878.db2.gz WTDISFSBTWBGFZ-ZHHPLPSFSA-N 1 2 461.493 4.099 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294020 569789880 /nfs/dbraw/zinc/78/98/80/569789880.db2.gz WTDISFSBTWBGFZ-ZHHPLPSFSA-N 1 2 461.493 4.099 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313557 569792186 /nfs/dbraw/zinc/79/21/86/569792186.db2.gz OQPKSGAVLADKCH-IUKMQXEJSA-N 1 2 487.556 4.359 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313557 569792187 /nfs/dbraw/zinc/79/21/87/569792187.db2.gz OQPKSGAVLADKCH-IUKMQXEJSA-N 1 2 487.556 4.359 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102863360 569825458 /nfs/dbraw/zinc/82/54/58/569825458.db2.gz AVIPUNMQIACTIL-AYWGPLOBSA-N 1 2 457.486 4.150 50 30 JIEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+](C)[C@@H](C)c2nc3ccccc3s2)c1C#N ZINC000229687154 570040958 /nfs/dbraw/zinc/04/09/58/570040958.db2.gz HVHIVAVBXLLHLR-ZWKOTPCHSA-N 1 2 451.596 4.397 50 30 JIEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+](C)[C@@H](C)c2nc3ccccc3s2)c1C#N ZINC000229687154 570040960 /nfs/dbraw/zinc/04/09/60/570040960.db2.gz HVHIVAVBXLLHLR-ZWKOTPCHSA-N 1 2 451.596 4.397 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000102498927 130153195 /nfs/dbraw/zinc/15/31/95/130153195.db2.gz BMFNKZPNUIHHNC-AYWGPLOBSA-N 1 2 487.512 4.159 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102650787 130231976 /nfs/dbraw/zinc/23/19/76/130231976.db2.gz DHBBHPLEWKDTFH-FIMCBBJJSA-N 1 2 477.948 4.372 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102650787 130231979 /nfs/dbraw/zinc/23/19/79/130231979.db2.gz DHBBHPLEWKDTFH-FIMCBBJJSA-N 1 2 477.948 4.372 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009302138 519019987 /nfs/dbraw/zinc/01/99/87/519019987.db2.gz SCCLEGVDTUVCBZ-HSZRJFAPSA-N 1 2 488.500 4.025 50 30 JIEALO CC(=O)OC(=C(O)NC(NCCc1c[nH]c2ccccc12)=[NH+]c1nc(C)cc(C)n1)c1ccccc1 ZINC000009971342 519757838 /nfs/dbraw/zinc/75/78/38/519757838.db2.gz NXUFLJRGOXPOER-DEOSSOPVSA-N 1 2 484.560 4.006 50 30 JIEALO CC[N@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H](C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000009220853 520360675 /nfs/dbraw/zinc/36/06/75/520360675.db2.gz DIVWWVSDRXWYAD-OAKZWBAKSA-N 1 2 462.594 4.175 50 30 JIEALO CC[N@@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H](C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000009220853 520360686 /nfs/dbraw/zinc/36/06/86/520360686.db2.gz DIVWWVSDRXWYAD-OAKZWBAKSA-N 1 2 462.594 4.175 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009232641 526831953 /nfs/dbraw/zinc/83/19/53/526831953.db2.gz PHIAEIKTXGVZRX-LJQANCHMSA-N 1 2 481.401 4.356 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000096255498 535696601 /nfs/dbraw/zinc/69/66/01/535696601.db2.gz KBWGIXRIUOIERT-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000096255498 535696608 /nfs/dbraw/zinc/69/66/08/535696608.db2.gz KBWGIXRIUOIERT-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccccc1C#N ZINC000008922408 554819326 /nfs/dbraw/zinc/81/93/26/554819326.db2.gz NZKPPDQGRFZISF-IBGZPJMESA-N 1 2 460.607 4.303 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008987803 554850377 /nfs/dbraw/zinc/85/03/77/554850377.db2.gz GZJQEKZACJXZFF-HSZRJFAPSA-N 1 2 490.516 4.249 50 30 JIEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1C#N ZINC000009712231 555436014 /nfs/dbraw/zinc/43/60/14/555436014.db2.gz GODFLCSXDWZOLC-UHFFFAOYSA-N 1 2 475.618 4.376 50 30 JIEALO C[NH+]1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2[C@H]2CC=CCC2)CC1 ZINC000019944138 555562345 /nfs/dbraw/zinc/56/23/45/555562345.db2.gz QTYXMLOSGOBYNH-DCFHFQCYSA-N 1 2 462.638 4.061 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020064506 555624467 /nfs/dbraw/zinc/62/44/67/555624467.db2.gz ZIVRTHFBNAIBOQ-QHCPKHFHSA-N 1 2 468.981 4.203 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020229379 555719853 /nfs/dbraw/zinc/71/98/53/555719853.db2.gz LDNNQIWJSNUWEW-XMMPIXPASA-N 1 2 496.991 4.205 50 30 JIEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1cccc(Br)c1 ZINC000020308978 555765349 /nfs/dbraw/zinc/76/53/49/555765349.db2.gz ULFJBXRSONWXBB-LJQANCHMSA-N 1 2 493.785 4.338 50 30 JIEALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)nc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023431297 556056012 /nfs/dbraw/zinc/05/60/12/556056012.db2.gz NJPAYYUCHOVJOH-RUZDIDTESA-N 1 2 490.991 4.331 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934727 556072241 /nfs/dbraw/zinc/07/22/41/556072241.db2.gz GBWZUEVDMKNXLU-UUOWRZLLSA-N 1 2 457.530 4.184 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934727 556072244 /nfs/dbraw/zinc/07/22/44/556072244.db2.gz GBWZUEVDMKNXLU-UUOWRZLLSA-N 1 2 457.530 4.184 50 30 JIEALO C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CC[N@@H+](C)C3 ZINC000019789560 556369798 /nfs/dbraw/zinc/36/97/98/556369798.db2.gz OVCHYLIORZMCNL-UHFFFAOYSA-N 1 2 490.448 4.369 50 30 JIEALO C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CC[N@H+](C)C3 ZINC000019789560 556369802 /nfs/dbraw/zinc/36/98/02/556369802.db2.gz OVCHYLIORZMCNL-UHFFFAOYSA-N 1 2 490.448 4.369 50 30 JIEALO C=CCNC(=O)N(Cc1nn(-c2ccccc2OC)c2c1C[N@@H+](Cc1ccccc1F)CC2)C1CC1 ZINC000034768922 569658924 /nfs/dbraw/zinc/65/89/24/569658924.db2.gz LVAAHORGLKCLDT-UHFFFAOYSA-N 1 2 489.595 4.438 50 30 JIEALO C=CCNC(=O)N(Cc1nn(-c2ccccc2OC)c2c1C[N@H+](Cc1ccccc1F)CC2)C1CC1 ZINC000034768922 569658925 /nfs/dbraw/zinc/65/89/25/569658925.db2.gz LVAAHORGLKCLDT-UHFFFAOYSA-N 1 2 489.595 4.438 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095006833 569721574 /nfs/dbraw/zinc/72/15/74/569721574.db2.gz KBAJBUPJXHWFPF-JOCHJYFZSA-N 1 2 481.936 4.222 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000095006833 569721576 /nfs/dbraw/zinc/72/15/76/569721576.db2.gz KBAJBUPJXHWFPF-JOCHJYFZSA-N 1 2 481.936 4.222 50 30 JIEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000036451033 569776191 /nfs/dbraw/zinc/77/61/91/569776191.db2.gz LQROIDHYGYZSPR-GMAHTHKFSA-N 1 2 478.593 4.093 50 30 JIEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000036451033 569776192 /nfs/dbraw/zinc/77/61/92/569776192.db2.gz LQROIDHYGYZSPR-GMAHTHKFSA-N 1 2 478.593 4.093 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000101062497 569780820 /nfs/dbraw/zinc/78/08/20/569780820.db2.gz ARVZGCWTQPNWLS-YDJIHCHBSA-N 1 2 466.335 4.158 50 30 JIEALO O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000101062497 569780821 /nfs/dbraw/zinc/78/08/21/569780821.db2.gz ARVZGCWTQPNWLS-YDJIHCHBSA-N 1 2 466.335 4.158 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101287373 569789469 /nfs/dbraw/zinc/78/94/69/569789469.db2.gz IVSODWUNBGAPAB-NXLSWJSLSA-N 1 2 496.991 4.049 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000101287324 569789510 /nfs/dbraw/zinc/78/95/10/569789510.db2.gz IROKQKOLEMJTFG-SBXHHDGASA-N 1 2 457.530 4.268 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000101287324 569789511 /nfs/dbraw/zinc/78/95/11/569789511.db2.gz IROKQKOLEMJTFG-SBXHHDGASA-N 1 2 457.530 4.268 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294104 569789925 /nfs/dbraw/zinc/78/99/25/569789925.db2.gz UBNOHTNURPJPRQ-NPJIAGGLSA-N 1 2 487.556 4.359 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294104 569789927 /nfs/dbraw/zinc/78/99/27/569789927.db2.gz UBNOHTNURPJPRQ-NPJIAGGLSA-N 1 2 487.556 4.359 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294302 569790008 /nfs/dbraw/zinc/79/00/08/569790008.db2.gz TWIZTOUVGOAWQD-HUPAGYGUSA-N 1 2 499.567 4.283 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294302 569790010 /nfs/dbraw/zinc/79/00/10/569790010.db2.gz TWIZTOUVGOAWQD-HUPAGYGUSA-N 1 2 499.567 4.283 50 30 JIEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102169774 569810615 /nfs/dbraw/zinc/81/06/15/569810615.db2.gz JGQOXBXKNZWAPA-CJJGVWJISA-N 1 2 492.616 4.174 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1Cl ZINC000102874050 569826282 /nfs/dbraw/zinc/82/62/82/569826282.db2.gz GQHKTYIKPUPYIV-MRJHHRETSA-N 1 2 451.910 4.057 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)cc1Cl ZINC000102874050 569826283 /nfs/dbraw/zinc/82/62/83/569826283.db2.gz GQHKTYIKPUPYIV-MRJHHRETSA-N 1 2 451.910 4.057 50 30 JIEALO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096300447 130053976 /nfs/dbraw/zinc/05/39/76/130053976.db2.gz LDGQGHWDYHBNCW-QFIPXVFZSA-N 1 2 481.936 4.222 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102489927 130143813 /nfs/dbraw/zinc/14/38/13/130143813.db2.gz RYRREGMZKSWISX-NXLSWJSLSA-N 1 2 459.546 4.492 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102489927 130143819 /nfs/dbraw/zinc/14/38/19/130143819.db2.gz RYRREGMZKSWISX-NXLSWJSLSA-N 1 2 459.546 4.492 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102500519 130154552 /nfs/dbraw/zinc/15/45/52/130154552.db2.gz HFJUMAVISXQKMA-SBXHHDGASA-N 1 2 475.545 4.191 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102500519 130154556 /nfs/dbraw/zinc/15/45/56/130154556.db2.gz HFJUMAVISXQKMA-SBXHHDGASA-N 1 2 475.545 4.191 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102500363 130154594 /nfs/dbraw/zinc/15/45/94/130154594.db2.gz IYKKUVSQCIGEEP-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102519162 130171788 /nfs/dbraw/zinc/17/17/88/130171788.db2.gz AXPAUSLDVBBMJK-NXLSWJSLSA-N 1 2 499.007 4.273 50 30 JIEALO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000102895248 130377418 /nfs/dbraw/zinc/37/74/18/130377418.db2.gz ZQOIYMFUBKRUDB-YJBPAFNHSA-N 1 2 487.556 4.117 50 30 JIEALO C=CC[N@@H+](Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1)C[C@H](O)Cc1ccccc1 ZINC000036206606 518800609 /nfs/dbraw/zinc/80/06/09/518800609.db2.gz NCPKFMGEMLRCJJ-LJQANCHMSA-N 1 2 461.587 4.252 50 30 JIEALO C=CC[N@H+](Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1)C[C@H](O)Cc1ccccc1 ZINC000036206606 518800615 /nfs/dbraw/zinc/80/06/15/518800615.db2.gz NCPKFMGEMLRCJJ-LJQANCHMSA-N 1 2 461.587 4.252 50 30 JIEALO C=CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2CCC[NH+]2CCOCC2)cc1Br ZINC000095351162 519045386 /nfs/dbraw/zinc/04/53/86/519045386.db2.gz WSJVIZMKGJYERD-HSZRJFAPSA-N 1 2 486.410 4.303 50 30 JIEALO C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000015838103 519049228 /nfs/dbraw/zinc/04/92/28/519049228.db2.gz KXUZMVOQQJCOAL-DEOSSOPVSA-N 1 2 494.975 4.279 50 30 JIEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009244285 519762019 /nfs/dbraw/zinc/76/20/19/519762019.db2.gz XMFNRYHLMDUIHU-RUZDIDTESA-N 1 2 496.579 4.161 50 30 JIEALO CCOC(=O)c1cccc(NC(=O)CSc2nc3c(cc2C#N)C[N@H+](Cc2ccccc2)CC3)c1 ZINC000033317828 521538835 /nfs/dbraw/zinc/53/88/35/521538835.db2.gz MQTHODIXCXWGRQ-UHFFFAOYSA-N 1 2 486.597 4.419 50 30 JIEALO CCOC(=O)c1cccc(NC(=O)CSc2nc3c(cc2C#N)C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000033317828 521538842 /nfs/dbraw/zinc/53/88/42/521538842.db2.gz MQTHODIXCXWGRQ-UHFFFAOYSA-N 1 2 486.597 4.419 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000009334152 523557696 /nfs/dbraw/zinc/55/76/96/523557696.db2.gz OYPPLWREEOUSQM-HXUWFJFHSA-N 1 2 463.361 4.450 50 30 JIEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2 ZINC000020518649 523719112 /nfs/dbraw/zinc/71/91/12/523719112.db2.gz LIOJZHFVSXMHFY-JAIQZWGSSA-N 1 2 452.334 4.410 50 30 JIEALO COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022797317 523837954 /nfs/dbraw/zinc/83/79/54/523837954.db2.gz UPHJZXNUGGSZCO-HHHXNRCGSA-N 1 2 454.574 4.373 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009046515 525390841 /nfs/dbraw/zinc/39/08/41/525390841.db2.gz WAHGVLWOMKIOAM-QFIPXVFZSA-N 1 2 481.936 4.222 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009046515 525390850 /nfs/dbraw/zinc/39/08/50/525390850.db2.gz WAHGVLWOMKIOAM-QFIPXVFZSA-N 1 2 481.936 4.222 50 30 JIEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)c1C#N ZINC000022793623 525684827 /nfs/dbraw/zinc/68/48/27/525684827.db2.gz KSDRKZFPJARMOC-NTEUORMPSA-N 1 2 467.617 4.294 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102880881 535285078 /nfs/dbraw/zinc/28/50/78/535285078.db2.gz NDCGJCBBPNKPBG-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102880881 535285082 /nfs/dbraw/zinc/28/50/82/535285082.db2.gz NDCGJCBBPNKPBG-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000000864350 553804119 /nfs/dbraw/zinc/80/41/19/553804119.db2.gz KDUIEEZPZVPRAI-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008837457 554738392 /nfs/dbraw/zinc/73/83/92/554738392.db2.gz ORGYBXALYVPUTL-MRJHHRETSA-N 1 2 475.372 4.137 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008857911 554754564 /nfs/dbraw/zinc/75/45/64/554754564.db2.gz BSNUHDTYDVTJJR-XMMPIXPASA-N 1 2 473.529 4.125 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000013427177 555400257 /nfs/dbraw/zinc/40/02/57/555400257.db2.gz NYSGSNCESRAURC-VWLOTQADSA-N 1 2 478.589 4.003 50 30 JIEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000009595753 555412149 /nfs/dbraw/zinc/41/21/49/555412149.db2.gz AFYCHUCIXNGLEE-MRXNPFEDSA-N 1 2 466.607 4.272 50 30 JIEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000009749655 555481393 /nfs/dbraw/zinc/48/13/93/555481393.db2.gz LVTDOTRKJSIJRQ-JOCHJYFZSA-N 1 2 460.534 4.165 50 30 JIEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000009749655 555481395 /nfs/dbraw/zinc/48/13/95/555481395.db2.gz LVTDOTRKJSIJRQ-JOCHJYFZSA-N 1 2 460.534 4.165 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020168404 555678865 /nfs/dbraw/zinc/67/88/65/555678865.db2.gz SGWYWXPKWAMHEA-SANMLTNESA-N 1 2 490.600 4.169 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000024081120 556119826 /nfs/dbraw/zinc/11/98/26/556119826.db2.gz IKJRKBOVLZZLHV-JOCHJYFZSA-N 1 2 454.954 4.353 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1 ZINC000091323627 569721230 /nfs/dbraw/zinc/72/12/30/569721230.db2.gz GFPYXTPVQFPMRH-SFHVURJKSA-N 1 2 472.364 4.376 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000096101676 569732683 /nfs/dbraw/zinc/73/26/83/569732683.db2.gz FLAYATLIAJZVNM-QHCPKHFHSA-N 1 2 463.509 4.480 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000096101676 569732684 /nfs/dbraw/zinc/73/26/84/569732684.db2.gz FLAYATLIAJZVNM-QHCPKHFHSA-N 1 2 463.509 4.480 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096101700 569732739 /nfs/dbraw/zinc/73/27/39/569732739.db2.gz OIXMYSDKZXCUEK-NRFANRHFSA-N 1 2 496.361 4.323 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096101700 569732740 /nfs/dbraw/zinc/73/27/40/569732740.db2.gz OIXMYSDKZXCUEK-NRFANRHFSA-N 1 2 496.361 4.323 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)cc1Cl ZINC000097969089 569748260 /nfs/dbraw/zinc/74/82/60/569748260.db2.gz RSUHLSMHFFDYOF-OAQYLSRUSA-N 1 2 469.900 4.353 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)cc1 ZINC000101100187 569782684 /nfs/dbraw/zinc/78/26/84/569782684.db2.gz GMHPKQGUFZFABX-MRJHHRETSA-N 1 2 480.362 4.466 50 30 JIEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(Br)c2)cc1 ZINC000101100187 569782685 /nfs/dbraw/zinc/78/26/85/569782685.db2.gz GMHPKQGUFZFABX-MRJHHRETSA-N 1 2 480.362 4.466 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102863358 569825403 /nfs/dbraw/zinc/82/54/03/569825403.db2.gz AVIPUNMQIACTIL-ZHHPLPSFSA-N 1 2 457.486 4.150 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102931952 569828639 /nfs/dbraw/zinc/82/86/39/569828639.db2.gz ALUOJOCGSFHELY-AYWGPLOBSA-N 1 2 490.516 4.092 50 30 JIEALO N#C/C(C(N)=O)=c1/cc([NH2+]C2CCCCC2)cc2c1=N[C@]13CCCC[C@@H]1CC1=C(CCCC1)N23 ZINC000104042217 569839957 /nfs/dbraw/zinc/83/99/57/569839957.db2.gz DZVVMIPMTURVNU-KUMMDTCZSA-N 1 2 457.622 4.149 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104186990 569842621 /nfs/dbraw/zinc/84/26/21/569842621.db2.gz KEYLFKXXGKWFAU-MRJHHRETSA-N 1 2 496.361 4.166 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104186990 569842623 /nfs/dbraw/zinc/84/26/23/569842623.db2.gz KEYLFKXXGKWFAU-MRJHHRETSA-N 1 2 496.361 4.166 50 30 JIEALO NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCc1[nH]c2ccccc2[nH+]1 ZINC000218518776 569883463 /nfs/dbraw/zinc/88/34/63/569883463.db2.gz GSMMWPDMECBGKT-UHFFFAOYSA-N 1 2 480.391 4.204 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096295641 130051159 /nfs/dbraw/zinc/05/11/59/130051159.db2.gz KGPRPIBMQGYMCE-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000096304927 130054867 /nfs/dbraw/zinc/05/48/67/130054867.db2.gz KFEOLAASHVMNOD-XMMPIXPASA-N 1 2 457.530 4.425 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000096304927 130054870 /nfs/dbraw/zinc/05/48/70/130054870.db2.gz KFEOLAASHVMNOD-XMMPIXPASA-N 1 2 457.530 4.425 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OC(C)C ZINC000102377691 130124827 /nfs/dbraw/zinc/12/48/27/130124827.db2.gz AWIILUCEAGYMKP-IUKMQXEJSA-N 1 2 496.579 4.065 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000102499605 130153474 /nfs/dbraw/zinc/15/34/74/130153474.db2.gz BJXBWCRLQIHJAM-MRJHHRETSA-N 1 2 475.372 4.137 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000102857600 130327012 /nfs/dbraw/zinc/32/70/12/130327012.db2.gz GWBGOJYPEOTDAO-HOGKFDNTSA-N 1 2 481.574 4.254 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2OC)cc1Cl ZINC000102873687 130345602 /nfs/dbraw/zinc/34/56/02/130345602.db2.gz XYRIGSZKJJNAAG-ZHHPLPSFSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102885813 130366666 /nfs/dbraw/zinc/36/66/66/130366666.db2.gz QFNYVJSQLFWWRX-FYPOKDMHSA-N 1 2 487.556 4.117 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102885813 130366674 /nfs/dbraw/zinc/36/66/74/130366674.db2.gz QFNYVJSQLFWWRX-FYPOKDMHSA-N 1 2 487.556 4.117 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102890686 130372123 /nfs/dbraw/zinc/37/21/23/130372123.db2.gz KMMMVCQGFAWLHE-CJJGVWJISA-N 1 2 492.616 4.180 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(F)c2)cc1 ZINC000016733141 519020249 /nfs/dbraw/zinc/02/02/49/519020249.db2.gz VQOOHECOFXRQNW-HSZRJFAPSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(F)c2)cc1 ZINC000016733141 519020256 /nfs/dbraw/zinc/02/02/56/519020256.db2.gz VQOOHECOFXRQNW-HSZRJFAPSA-N 1 2 461.493 4.256 50 30 JIEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+](CCOC)CCOC)C2=O)c2ccccc21 ZINC000020663686 523303737 /nfs/dbraw/zinc/30/37/37/523303737.db2.gz OAZWAECLWGNUCO-BUVRLJJBSA-N 1 2 450.535 4.078 50 30 JIEALO COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)C[N@H+](Cc2ccccc2)CC5)cc1 ZINC000020080122 523460307 /nfs/dbraw/zinc/46/03/07/523460307.db2.gz WJHXZJGXESSTBR-QDTIIGTASA-N 1 2 484.585 4.457 50 30 JIEALO COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)C[N@@H+](Cc2ccccc2)CC5)cc1 ZINC000020080122 523460315 /nfs/dbraw/zinc/46/03/15/523460315.db2.gz WJHXZJGXESSTBR-QDTIIGTASA-N 1 2 484.585 4.457 50 30 JIEALO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020441034 524033699 /nfs/dbraw/zinc/03/36/99/524033699.db2.gz UNJRNZUSPPBFJU-AREMUKBSSA-N 1 2 492.616 4.337 50 30 JIEALO C[C@H](c1nnc(SCC(=O)N(CC#N)c2ccccc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009126161 526187011 /nfs/dbraw/zinc/18/70/11/526187011.db2.gz ADKLWZFSMZOTQF-MRXNPFEDSA-N 1 2 454.987 4.192 50 30 JIEALO Cn1cnnc1Sc1ccc(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)cc1[N+](=O)[O-] ZINC000009127441 527529394 /nfs/dbraw/zinc/52/93/94/527529394.db2.gz ANICGRIBFAMNJJ-YCRREMRBSA-N 1 2 480.575 4.485 50 30 JIEALO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000001100558 553907917 /nfs/dbraw/zinc/90/79/17/553907917.db2.gz UUHKDTZBOSQFGZ-QFIPXVFZSA-N 1 2 460.490 4.077 50 30 JIEALO N#Cc1nc(Cc2cccc3ccccc32)oc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000002235400 554107238 /nfs/dbraw/zinc/10/72/38/554107238.db2.gz LGEGMRVMGQEHDS-UHFFFAOYSA-N 1 2 452.514 4.341 50 30 aggregator JIEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000008834349 554732248 /nfs/dbraw/zinc/73/22/48/554732248.db2.gz NQRWIGIIKXCGAV-KGUVVTLUSA-N 1 2 466.965 4.040 50 30 JIEALO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008857750 554754358 /nfs/dbraw/zinc/75/43/58/554754358.db2.gz XPOKRBOAUFHUAR-XMMPIXPASA-N 1 2 499.007 4.428 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008926817 554824322 /nfs/dbraw/zinc/82/43/22/554824322.db2.gz YPIWATYFUDWSHR-VWLOTQADSA-N 1 2 478.589 4.119 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008982115 554847279 /nfs/dbraw/zinc/84/72/79/554847279.db2.gz OUFXYRJXPFOPQU-QHCPKHFHSA-N 1 2 463.509 4.480 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008982115 554847281 /nfs/dbraw/zinc/84/72/81/554847281.db2.gz OUFXYRJXPFOPQU-QHCPKHFHSA-N 1 2 463.509 4.480 50 30 JIEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+](C)Cc2ccc(Br)s2)c1C#N ZINC000009257188 555033296 /nfs/dbraw/zinc/03/32/96/555033296.db2.gz KRDZJDYESGTILH-HNNXBMFYSA-N 1 2 465.417 4.050 50 30 JIEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+](C)Cc2ccc(Br)s2)c1C#N ZINC000009257188 555033298 /nfs/dbraw/zinc/03/32/98/555033298.db2.gz KRDZJDYESGTILH-HNNXBMFYSA-N 1 2 465.417 4.050 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)ccc1OCC(C)C ZINC000013451491 555400902 /nfs/dbraw/zinc/40/09/02/555400902.db2.gz VBIQCDXYYJFGEC-XMMPIXPASA-N 1 2 498.645 4.392 50 30 JIEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000009749663 555481332 /nfs/dbraw/zinc/48/13/32/555481332.db2.gz LVTDOTRKJSIJRQ-QFIPXVFZSA-N 1 2 460.534 4.165 50 30 JIEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000009749663 555481334 /nfs/dbraw/zinc/48/13/34/555481334.db2.gz LVTDOTRKJSIJRQ-QFIPXVFZSA-N 1 2 460.534 4.165 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000013684933 555578530 /nfs/dbraw/zinc/57/85/30/555578530.db2.gz CYTRAGNJKJCCAV-GOSISDBHSA-N 1 2 456.955 4.278 50 30 JIEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020102683 555634825 /nfs/dbraw/zinc/63/48/25/555634825.db2.gz NAHRZQDTWCKADS-JOCHJYFZSA-N 1 2 468.619 4.346 50 30 JIEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc(C)cc1-n1nc4ccccc4n1)[N@H+](C)CC3)OCO2 ZINC000020112271 555649683 /nfs/dbraw/zinc/64/96/83/555649683.db2.gz NBOZUYWLMORVOX-JOCHJYFZSA-N 1 2 482.540 4.078 50 30 biogenic JIEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc(C)cc1-n1nc4ccccc4n1)[N@@H+](C)CC3)OCO2 ZINC000020112271 555649684 /nfs/dbraw/zinc/64/96/84/555649684.db2.gz NBOZUYWLMORVOX-JOCHJYFZSA-N 1 2 482.540 4.078 50 30 biogenic JIEALO COc1cc(C)c(CC[C@](C)(O)C#C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c(C)c1C ZINC000020113868 555651366 /nfs/dbraw/zinc/65/13/66/555651366.db2.gz NVEGRGPHFDIFQK-DFHRPNOPSA-N 1 2 465.590 4.274 50 30 biogenic JIEALO COc1cc(C)c(CC[C@](C)(O)C#C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c(C)c1C ZINC000020113868 555651369 /nfs/dbraw/zinc/65/13/69/555651369.db2.gz NVEGRGPHFDIFQK-DFHRPNOPSA-N 1 2 465.590 4.274 50 30 biogenic JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020168400 555678925 /nfs/dbraw/zinc/67/89/25/555678925.db2.gz SGWYWXPKWAMHEA-AREMUKBSSA-N 1 2 490.600 4.169 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020308962 555765363 /nfs/dbraw/zinc/76/53/63/555765363.db2.gz YHFZIXUQSRHBKZ-QFIPXVFZSA-N 1 2 472.969 4.364 50 30 JIEALO Cc1c2nc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(C#N)cc3)sc2ccc1Cl ZINC000022997946 555997981 /nfs/dbraw/zinc/99/79/81/555997981.db2.gz RFCLMMYLBWAJCL-UHFFFAOYSA-N 1 2 454.983 4.499 50 30 JIEALO CCc1nnc2n1C[C@@H](C[NH+](Cc1cn3ccccc3c1C#N)Cc1cn3ccccc3c1C#N)CC2 ZINC000069770124 569693595 /nfs/dbraw/zinc/69/35/95/569693595.db2.gz STIWQAXWXGZVHE-OAQYLSRUSA-N 1 2 488.599 4.354 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000095532329 569725447 /nfs/dbraw/zinc/72/54/47/569725447.db2.gz BVFLEISCLFDYMQ-NRFANRHFSA-N 1 2 496.361 4.323 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000095532329 569725448 /nfs/dbraw/zinc/72/54/48/569725448.db2.gz BVFLEISCLFDYMQ-NRFANRHFSA-N 1 2 496.361 4.323 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102931955 569828683 /nfs/dbraw/zinc/82/86/83/569828683.db2.gz ALUOJOCGSFHELY-ZHHPLPSFSA-N 1 2 490.516 4.092 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 ZINC000104107541 569841005 /nfs/dbraw/zinc/84/10/05/569841005.db2.gz WJSFZOLFFTUEAW-JBCNATCCSA-N 1 2 487.394 4.221 50 30 JIEALO CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000096286708 130029708 /nfs/dbraw/zinc/02/97/08/130029708.db2.gz RLGIUQRNVNCZEX-SATUOUSJSA-N 1 2 497.686 4.157 50 30 JIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Cl)c1 ZINC000102497416 130151212 /nfs/dbraw/zinc/15/12/12/130151212.db2.gz VTZMPFXWKHFICX-ZHHPLPSFSA-N 1 2 480.948 4.230 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102540804 130196495 /nfs/dbraw/zinc/19/64/95/130196495.db2.gz ZSPQVCWFBCDQTG-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102540804 130196498 /nfs/dbraw/zinc/19/64/98/130196498.db2.gz ZSPQVCWFBCDQTG-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000102572964 130214847 /nfs/dbraw/zinc/21/48/47/130214847.db2.gz HVQHCBMKMLWBBL-YDJIHCHBSA-N 1 2 457.368 4.213 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000102574141 130215180 /nfs/dbraw/zinc/21/51/80/130215180.db2.gz RKMXHCKHXNINTG-JBCNATCCSA-N 1 2 493.362 4.277 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102876646 130348581 /nfs/dbraw/zinc/34/85/81/130348581.db2.gz OHYZMSZVLIPHLC-JBCNATCCSA-N 1 2 451.910 4.057 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102876646 130348586 /nfs/dbraw/zinc/34/85/86/130348586.db2.gz OHYZMSZVLIPHLC-JBCNATCCSA-N 1 2 451.910 4.057 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1Cl ZINC000102883614 130364384 /nfs/dbraw/zinc/36/43/84/130364384.db2.gz VTVYYXIBJUCCAT-ZHHPLPSFSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1Cl ZINC000102883614 130364386 /nfs/dbraw/zinc/36/43/86/130364386.db2.gz VTVYYXIBJUCCAT-ZHHPLPSFSA-N 1 2 495.963 4.456 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009302137 519019812 /nfs/dbraw/zinc/01/98/12/519019812.db2.gz SCCLEGVDTUVCBZ-QHCPKHFHSA-N 1 2 488.500 4.025 50 30 JIEALO C=CCOc1cccc2c1cc(C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)n2C/C=C\C ZINC000035927735 519063624 /nfs/dbraw/zinc/06/36/24/519063624.db2.gz AMLHAUMJVTXCAC-HYXAFXHYSA-N 1 2 473.573 4.469 50 30 JIEALO C=CCSc1nc2ccccc2n1C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000089913987 519083238 /nfs/dbraw/zinc/08/32/38/519083238.db2.gz BKILMGLCVTXMIA-UHFFFAOYSA-N 1 2 482.675 4.157 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)nc3ccccn32)[C@H]1c1cccc(Cl)c1 ZINC000009184981 520649513 /nfs/dbraw/zinc/64/95/13/520649513.db2.gz UBXXWDDWKMMHJZ-IAMBOQNYSA-N 1 2 466.969 4.060 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000021486994 520875942 /nfs/dbraw/zinc/87/59/42/520875942.db2.gz OFIHRDWYQVMJSV-RUZDIDTESA-N 1 2 479.621 4.380 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000009292969 523554878 /nfs/dbraw/zinc/55/48/78/523554878.db2.gz MAFBLZSKNINHKB-HXUWFJFHSA-N 1 2 455.898 4.115 50 30 JIEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)c1C#N ZINC000017308157 525685416 /nfs/dbraw/zinc/68/54/16/525685416.db2.gz NVZINIMFHGTZSD-IBGZPJMESA-N 1 2 452.580 4.299 50 30 JIEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)c1C#N ZINC000017308157 525685427 /nfs/dbraw/zinc/68/54/27/525685427.db2.gz NVZINIMFHGTZSD-IBGZPJMESA-N 1 2 452.580 4.299 50 30 JIEALO C[C@H](c1nnc(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009127211 526189381 /nfs/dbraw/zinc/18/93/81/526189381.db2.gz VWBAWMDNOXHZDQ-CVEARBPZSA-N 1 2 461.035 4.367 50 30 JIEALO N#CCn1c(=O)c2c(-c3ccccc3)csc2nc1CN1CC[NH+](Cc2ccccc2F)CC1 ZINC000022809885 526487042 /nfs/dbraw/zinc/48/70/42/526487042.db2.gz JALDXNDNDXPCGS-UHFFFAOYSA-N 1 2 473.577 4.105 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008779207 554676175 /nfs/dbraw/zinc/67/61/75/554676175.db2.gz VDWFEIKQMTWKFS-DEOSSOPVSA-N 1 2 499.007 4.428 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008779530 554676866 /nfs/dbraw/zinc/67/68/66/554676866.db2.gz BBXWMBWXMRYLSG-HSZRJFAPSA-N 1 2 484.980 4.039 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008817596 554700726 /nfs/dbraw/zinc/70/07/26/554700726.db2.gz RNSWRWLNBLCIBC-XMMPIXPASA-N 1 2 496.991 4.205 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008858236 554755110 /nfs/dbraw/zinc/75/51/10/554755110.db2.gz IHAZNOSDTWXBGT-QHCPKHFHSA-N 1 2 490.516 4.249 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008859896 554756392 /nfs/dbraw/zinc/75/63/92/554756392.db2.gz PFCZFCWFCJTYHO-DEOSSOPVSA-N 1 2 499.007 4.429 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000020227656 555718046 /nfs/dbraw/zinc/71/80/46/555718046.db2.gz DJTSEYJLEWAPQN-DEOSSOPVSA-N 1 2 499.007 4.429 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccc(C)cc1 ZINC000020309286 555766175 /nfs/dbraw/zinc/76/61/75/555766175.db2.gz PEAAYRLEBINWSH-OAQYLSRUSA-N 1 2 487.394 4.383 50 30 JIEALO Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057063746 569594186 /nfs/dbraw/zinc/59/41/86/569594186.db2.gz ZDRJQZJQJWWYFJ-SANMLTNESA-N 1 2 497.624 4.299 50 30 JIEALO N#CCn1c(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000057286249 569595403 /nfs/dbraw/zinc/59/54/03/569595403.db2.gz QAUIURNTFUEQAS-UHFFFAOYSA-N 1 2 489.645 4.263 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000096101686 569732744 /nfs/dbraw/zinc/73/27/44/569732744.db2.gz OKNQSQVPOYNGEK-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000096101686 569732745 /nfs/dbraw/zinc/73/27/45/569732745.db2.gz OKNQSQVPOYNGEK-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)c1 ZINC000102930768 569828273 /nfs/dbraw/zinc/82/82/73/569828273.db2.gz HQKXJNMBLHODTF-JBCNATCCSA-N 1 2 451.910 4.057 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Cl)c2)c1 ZINC000102930768 569828274 /nfs/dbraw/zinc/82/82/74/569828274.db2.gz HQKXJNMBLHODTF-JBCNATCCSA-N 1 2 451.910 4.057 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000104214842 569843180 /nfs/dbraw/zinc/84/31/80/569843180.db2.gz PLMSAANMGJPFCL-JBCNATCCSA-N 1 2 475.372 4.137 50 30 JIEALO N#C/C(C(N)=O)=c1/cc([NH2+]C2CCCCC2)cc2c1=N[C@]13CCCC[C@H]1CC1=C(CCCC1)N23 ZINC000001876920 194152014 /nfs/dbraw/zinc/15/20/14/194152014.db2.gz DZVVMIPMTURVNU-WKJSOERWSA-N 1 2 457.622 4.149 50 30 JIEALO N#CCn1c(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000012677396 195082850 /nfs/dbraw/zinc/08/28/50/195082850.db2.gz WGCUHLXIABMHMH-UHFFFAOYSA-N 1 2 483.597 4.499 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)cc1 ZINC000102369090 130123672 /nfs/dbraw/zinc/12/36/72/130123672.db2.gz PEGSAXRSDDFWRO-ZHHPLPSFSA-N 1 2 463.509 4.321 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009177801 519020854 /nfs/dbraw/zinc/02/08/54/519020854.db2.gz WQKIGPQUJIEKOE-QHCPKHFHSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009177801 519020861 /nfs/dbraw/zinc/02/08/61/519020861.db2.gz WQKIGPQUJIEKOE-QHCPKHFHSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000015838105 519045786 /nfs/dbraw/zinc/04/57/86/519045786.db2.gz KXUZMVOQQJCOAL-XMMPIXPASA-N 1 2 494.975 4.279 50 30 JIEALO C=CCn1c(SCc2cn3ccccc3[nH+]2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000009958203 519244777 /nfs/dbraw/zinc/24/47/77/519244777.db2.gz PSGWFXAVLBANPV-UHFFFAOYSA-N 1 2 482.635 4.102 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)nc3ccccn32)[C@@H]1c1cccc(Cl)c1 ZINC000009184987 520647643 /nfs/dbraw/zinc/64/76/43/520647643.db2.gz UBXXWDDWKMMHJZ-HFEWCJDKSA-N 1 2 466.969 4.060 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000009993602 520873607 /nfs/dbraw/zinc/87/36/07/520873607.db2.gz WBFSMAAWBQVSTF-DEOSSOPVSA-N 1 2 499.007 4.348 50 30 JIEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)oc(=O)cc4C(F)(F)F)[N@H+](C)CC3)OCO2 ZINC000020411972 521889300 /nfs/dbraw/zinc/88/93/00/521889300.db2.gz OASLOYFPHBGTSZ-SFHVURJKSA-N 1 2 487.430 4.161 50 30 biogenic JIEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)oc(=O)cc4C(F)(F)F)[N@@H+](C)CC3)OCO2 ZINC000020411972 521889311 /nfs/dbraw/zinc/88/93/11/521889311.db2.gz OASLOYFPHBGTSZ-SFHVURJKSA-N 1 2 487.430 4.161 50 30 biogenic JIEALO C[NH+]1CCN(CC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)CC1 ZINC000022804363 523891506 /nfs/dbraw/zinc/89/15/06/523891506.db2.gz CVJQZAWIPIFZQZ-VWLOTQADSA-N 1 2 464.635 4.139 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000085945409 524170626 /nfs/dbraw/zinc/17/06/26/524170626.db2.gz WZFAPWTYBZOIFX-QHCPKHFHSA-N 1 2 457.486 4.307 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009046514 525221806 /nfs/dbraw/zinc/22/18/06/525221806.db2.gz WAHGVLWOMKIOAM-JOCHJYFZSA-N 1 2 481.936 4.222 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009046514 525221821 /nfs/dbraw/zinc/22/18/21/525221821.db2.gz WAHGVLWOMKIOAM-JOCHJYFZSA-N 1 2 481.936 4.222 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000096304923 535254305 /nfs/dbraw/zinc/25/43/05/535254305.db2.gz RPELOEFHLQIZKA-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000096304923 535254309 /nfs/dbraw/zinc/25/43/09/535254309.db2.gz RPELOEFHLQIZKA-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102496243 535417013 /nfs/dbraw/zinc/41/70/13/535417013.db2.gz WURQLFHJNPSEOJ-SBXHHDGASA-N 1 2 475.545 4.111 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102496243 535417019 /nfs/dbraw/zinc/41/70/19/535417019.db2.gz WURQLFHJNPSEOJ-SBXHHDGASA-N 1 2 475.545 4.111 50 30 JIEALO C[NH+]=C(Nc1ccc(I)cc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000096471174 536304521 /nfs/dbraw/zinc/30/45/21/536304521.db2.gz ZBTCQEFBFLRGQL-OAHLLOKOSA-N 1 2 499.761 4.217 50 30 JIEALO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008740317 554642444 /nfs/dbraw/zinc/64/24/44/554642444.db2.gz SURFAFDRTIOVJV-SBXHHDGASA-N 1 2 466.553 4.093 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2OC)cc1Cl ZINC000009008016 554861859 /nfs/dbraw/zinc/86/18/59/554861859.db2.gz UBABDGQUNNKHNZ-JOCHJYFZSA-N 1 2 481.936 4.222 50 30 JIEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@@H+](C)Cc2cnn(-c3ccccc3)c2)c1C#N ZINC000009605544 555432248 /nfs/dbraw/zinc/43/22/48/555432248.db2.gz FMUCECQVHGGUMH-UHFFFAOYSA-N 1 2 458.591 4.343 50 30 JIEALO Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+](C)Cc2cnn(-c3ccccc3)c2)c1C#N ZINC000009605544 555432251 /nfs/dbraw/zinc/43/22/51/555432251.db2.gz FMUCECQVHGGUMH-UHFFFAOYSA-N 1 2 458.591 4.343 50 30 JIEALO COCCNC(=O)C[NH+]1CCN(c2cc(-c3nc4ccccc4s3)c3ccccc3n2)CC1 ZINC000014141418 555706804 /nfs/dbraw/zinc/70/68/04/555706804.db2.gz SFPARKZATSPCHY-UHFFFAOYSA-N 1 2 461.591 4.236 50 30 JIEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)CC2)cc1 ZINC000023437472 556058539 /nfs/dbraw/zinc/05/85/39/556058539.db2.gz CAHVRFVAGAJEGD-AREMUKBSSA-N 1 2 487.003 4.417 50 30 JIEALO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000015934752 556072192 /nfs/dbraw/zinc/07/21/92/556072192.db2.gz JMJWSAHSDDBMRD-AVRWGWEMSA-N 1 2 487.556 4.274 50 30 JIEALO C=CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000024148021 556124524 /nfs/dbraw/zinc/12/45/24/556124524.db2.gz UKGRGXCASIVGLW-AREMUKBSSA-N 1 2 488.584 4.242 50 30 JIEALO Cc1sc(-c2ccccc2)nc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1 ZINC000017819790 556267343 /nfs/dbraw/zinc/26/73/43/556267343.db2.gz FBWDSXRQASHHNR-JOCHJYFZSA-N 1 2 493.585 4.012 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000018060950 556281561 /nfs/dbraw/zinc/28/15/61/556281561.db2.gz XDDCEVBHTWHPMG-HXUWFJFHSA-N 1 2 466.881 4.113 50 30 JIEALO Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000055393754 569591645 /nfs/dbraw/zinc/59/16/45/569591645.db2.gz KFRNETSONZYYES-AREMUKBSSA-N 1 2 497.624 4.299 50 30 JIEALO Cc1ncc(C[NH+]2CCN(CCC#N)CC2)c2cc(C(=O)c3ccc(Br)cc3)oc21 ZINC000095478313 569724444 /nfs/dbraw/zinc/72/44/44/569724444.db2.gz OXKRBMDAAQNELZ-UHFFFAOYSA-N 1 2 467.367 4.161 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 ZINC000095481333 569724804 /nfs/dbraw/zinc/72/48/04/569724804.db2.gz KFVILECOKNVZIX-FQEVSTJZSA-N 1 2 484.325 4.453 50 30 JIEALO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Br)c1 ZINC000095481333 569724805 /nfs/dbraw/zinc/72/48/05/569724805.db2.gz KFVILECOKNVZIX-FQEVSTJZSA-N 1 2 484.325 4.453 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Cl)c1 ZINC000096101674 569732695 /nfs/dbraw/zinc/73/26/95/569732695.db2.gz CDISXDYBIXLWID-QFIPXVFZSA-N 1 2 475.936 4.161 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc(Cl)c1 ZINC000096101674 569732696 /nfs/dbraw/zinc/73/26/96/569732696.db2.gz CDISXDYBIXLWID-QFIPXVFZSA-N 1 2 475.936 4.161 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097969674 569748171 /nfs/dbraw/zinc/74/81/71/569748171.db2.gz MLHWEDROLQNCJC-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000097969674 569748173 /nfs/dbraw/zinc/74/81/73/569748173.db2.gz MLHWEDROLQNCJC-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)cc1Cl ZINC000097969088 569748183 /nfs/dbraw/zinc/74/81/83/569748183.db2.gz RSUHLSMHFFDYOF-NRFANRHFSA-N 1 2 469.900 4.353 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313805 569792353 /nfs/dbraw/zinc/79/23/53/569792353.db2.gz QTUOXZNIUOPKMF-KXCNXCNDSA-N 1 2 499.567 4.283 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2OC)cc1 ZINC000102929659 569827912 /nfs/dbraw/zinc/82/79/12/569827912.db2.gz ILTNHLFMNQKHNB-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO Cc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCC[NH+]2CCOCC2)cc1Cl ZINC000046133673 569844932 /nfs/dbraw/zinc/84/49/32/569844932.db2.gz OZBGAQJTSNUDFL-UHFFFAOYSA-N 1 2 457.018 4.476 50 30 JIEALO C[NH+]1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2[C@@H]2CC=CCC2)CC1 ZINC000226620311 570038129 /nfs/dbraw/zinc/03/81/29/570038129.db2.gz QTYXMLOSGOBYNH-NFQMXDRXSA-N 1 2 462.638 4.061 50 30 JIEALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 ZINC000012810113 195143748 /nfs/dbraw/zinc/14/37/48/195143748.db2.gz NBHKCMCGTGNKEP-UHFFFAOYSA-N 1 2 470.577 4.491 50 30 JIEALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 ZINC000012810113 195143750 /nfs/dbraw/zinc/14/37/50/195143750.db2.gz NBHKCMCGTGNKEP-UHFFFAOYSA-N 1 2 470.577 4.491 50 30 JIEALO COc1ccccc1N1C(=O)C[C@@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C1=O ZINC000096287088 130029982 /nfs/dbraw/zinc/02/99/82/130029982.db2.gz UJEKLJKCPSJHQM-HSZRJFAPSA-N 1 2 489.553 4.267 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102518044 130170754 /nfs/dbraw/zinc/17/07/54/130170754.db2.gz CEJGNLQGKLZEPG-IUKMQXEJSA-N 1 2 462.590 4.262 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Cl)c1 ZINC000102925665 130396565 /nfs/dbraw/zinc/39/65/65/130396565.db2.gz GFRCVJQJNIJWJL-IAMBOQNYSA-N 1 2 475.936 4.005 50 30 JIEALO C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)NCC[NH+]3CCOCC3)c2c1 ZINC000022699066 518617823 /nfs/dbraw/zinc/61/78/23/518617823.db2.gz DUNDOCZDEYPWHN-UHFFFAOYSA-N 1 2 450.535 4.125 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2F)cc1 ZINC000009177500 519020227 /nfs/dbraw/zinc/02/02/27/519020227.db2.gz SXJPGLAXIMANKI-HSZRJFAPSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000016741927 519060208 /nfs/dbraw/zinc/06/02/08/519060208.db2.gz COPFXTDBAAQACI-AREMUKBSSA-N 1 2 488.584 4.242 50 30 JIEALO C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000015838107 519062920 /nfs/dbraw/zinc/06/29/20/519062920.db2.gz FBHGTDCPZKXFBW-DEOSSOPVSA-N 1 2 494.975 4.279 50 30 JIEALO CC(=O)OC(=C(O)NC(NCCc1c[nH]c2ccccc12)=[NH+]c1nc(C)cc(C)n1)c1ccccc1 ZINC000009971339 519756824 /nfs/dbraw/zinc/75/68/24/519756824.db2.gz NXUFLJRGOXPOER-XMMPIXPASA-N 1 2 484.560 4.006 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016247282 520422180 /nfs/dbraw/zinc/42/21/80/520422180.db2.gz YRYOSGLXLMXURW-RUZDIDTESA-N 1 2 478.589 4.084 50 30 JIEALO CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009173953 520467499 /nfs/dbraw/zinc/46/74/99/520467499.db2.gz WPMMAAHMPKKIHA-OAQYLSRUSA-N 1 2 451.548 4.402 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1C ZINC000021486955 520876412 /nfs/dbraw/zinc/87/64/12/520876412.db2.gz YTFVZPPINXCBIX-NRFANRHFSA-N 1 2 487.394 4.296 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000009123488 521265771 /nfs/dbraw/zinc/26/57/71/521265771.db2.gz JRASCPMAWGGAIP-DEOSSOPVSA-N 1 2 475.545 4.267 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000009123488 521265776 /nfs/dbraw/zinc/26/57/76/521265776.db2.gz JRASCPMAWGGAIP-DEOSSOPVSA-N 1 2 475.545 4.267 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000009455774 521269412 /nfs/dbraw/zinc/26/94/12/521269412.db2.gz GKZXUPFBVXXICU-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OCC ZINC000009455774 521269421 /nfs/dbraw/zinc/26/94/21/521269421.db2.gz GKZXUPFBVXXICU-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO C[NH+]1CCN(C(=O)CSc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000015913301 523876192 /nfs/dbraw/zinc/87/61/92/523876192.db2.gz KRIXEBJCLUIZCN-UHFFFAOYSA-N 1 2 495.442 4.343 50 30 JIEALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccccc1C#N ZINC000008922413 526013170 /nfs/dbraw/zinc/01/31/70/526013170.db2.gz NZKPPDQGRFZISF-LJQANCHMSA-N 1 2 460.607 4.303 50 30 JIEALO Cc1nnsc1-c1onc(C)c1C(=O)ONC(=[NH2+])c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000012369715 526439878 /nfs/dbraw/zinc/43/98/78/526439878.db2.gz VVYGVQIJZQALOI-UHFFFAOYSA-N 1 2 479.362 4.325 50 30 JIEALO Cc1sc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1C[NH+]1CCOCC1 ZINC000012372415 526886275 /nfs/dbraw/zinc/88/62/75/526886275.db2.gz AUYROJQGUGDLDB-SANMLTNESA-N 1 2 477.630 4.495 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2OC)cc1Cl ZINC000102877803 536565762 /nfs/dbraw/zinc/56/57/62/536565762.db2.gz DYIHEPFQAZBIOK-MOBKVPTQSA-N 1 2 481.936 4.066 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008779208 554676187 /nfs/dbraw/zinc/67/61/87/554676187.db2.gz RQQUMHWDXZHMEW-XMMPIXPASA-N 1 2 499.007 4.428 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008817595 554700694 /nfs/dbraw/zinc/70/06/94/554700694.db2.gz RNSWRWLNBLCIBC-DEOSSOPVSA-N 1 2 496.991 4.205 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 ZINC000008827537 554717607 /nfs/dbraw/zinc/71/76/07/554717607.db2.gz DCVHQVNBXIZCHZ-NRFANRHFSA-N 1 2 493.362 4.433 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000009008171 554862448 /nfs/dbraw/zinc/86/24/48/554862448.db2.gz ZWDTWFZDWIJTSO-NRFANRHFSA-N 1 2 475.372 4.294 50 30 JIEALO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000009577820 555377066 /nfs/dbraw/zinc/37/70/66/555377066.db2.gz DNQYHKUVZKQISR-MRXNPFEDSA-N 1 2 494.617 4.295 50 30 JIEALO C=CCn1c(COc2cccc(C)c2)nn(C[NH+]2CCC(c3nnc4ccccn43)CC2)c1=S ZINC000014245594 555748182 /nfs/dbraw/zinc/74/81/82/555748182.db2.gz DZDVLSQOMKWETI-UHFFFAOYSA-N 1 2 475.622 4.367 50 30 JIEALO Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000020310427 555768753 /nfs/dbraw/zinc/76/87/53/555768753.db2.gz ITNCCGSQGTXEAG-VWLOTQADSA-N 1 2 492.616 4.299 50 30 JIEALO CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000015934750 556071958 /nfs/dbraw/zinc/07/19/58/556071958.db2.gz JMJWSAHSDDBMRD-BVZFJXPGSA-N 1 2 487.556 4.274 50 30 JIEALO C=CCn1c(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nnc1-c1ccc(Cl)cc1 ZINC000027368791 556277328 /nfs/dbraw/zinc/27/73/28/556277328.db2.gz DLIKOVBVSCIDEI-UHFFFAOYSA-N 1 2 498.052 4.025 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000091323622 569721254 /nfs/dbraw/zinc/72/12/54/569721254.db2.gz IDGZUNHKYWVKJL-NRFANRHFSA-N 1 2 496.361 4.323 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000091323622 569721256 /nfs/dbraw/zinc/72/12/56/569721256.db2.gz IDGZUNHKYWVKJL-NRFANRHFSA-N 1 2 496.361 4.323 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095011315 569721559 /nfs/dbraw/zinc/72/15/59/569721559.db2.gz AZMDVARSTVDJAA-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000095011315 569721561 /nfs/dbraw/zinc/72/15/61/569721561.db2.gz AZMDVARSTVDJAA-OAQYLSRUSA-N 1 2 451.910 4.214 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000096101671 569732664 /nfs/dbraw/zinc/73/26/64/569732664.db2.gz BERQMSCVAIODJO-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000096101671 569732666 /nfs/dbraw/zinc/73/26/66/569732666.db2.gz BERQMSCVAIODJO-XMMPIXPASA-N 1 2 475.545 4.349 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000096101670 569732781 /nfs/dbraw/zinc/73/27/81/569732781.db2.gz NSIDLOVOSFPURQ-DEOSSOPVSA-N 1 2 473.529 4.125 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000096101670 569732782 /nfs/dbraw/zinc/73/27/82/569732782.db2.gz NSIDLOVOSFPURQ-DEOSSOPVSA-N 1 2 473.529 4.125 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000101072325 569781431 /nfs/dbraw/zinc/78/14/31/569781431.db2.gz FGCXHMIXKRZQIF-NHFXJNLRSA-N 1 2 466.335 4.158 50 30 JIEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Br)cc1 ZINC000101072325 569781432 /nfs/dbraw/zinc/78/14/32/569781432.db2.gz FGCXHMIXKRZQIF-NHFXJNLRSA-N 1 2 466.335 4.158 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313811 569792363 /nfs/dbraw/zinc/79/23/63/569792363.db2.gz QTUOXZNIUOPKMF-NKHPTUSLSA-N 1 2 499.567 4.283 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102169780 569810595 /nfs/dbraw/zinc/81/05/95/569810595.db2.gz JGQOXBXKNZWAPA-CZNAVJSXSA-N 1 2 492.616 4.174 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccs2)ccc1OCC(C)C ZINC000102175596 569810798 /nfs/dbraw/zinc/81/07/98/569810798.db2.gz IZSMOCGNHFYBMW-SBXHHDGASA-N 1 2 498.645 4.235 50 30 JIEALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/C3CCCCC3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253504315 570102643 /nfs/dbraw/zinc/10/26/43/570102643.db2.gz YLGZIVFTZIXXIM-SDMGKWEOSA-N 1 2 485.665 4.103 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102374133 130124118 /nfs/dbraw/zinc/12/41/18/130124118.db2.gz LXZGJBNESRQCAU-SBXHHDGASA-N 1 2 459.546 4.491 50 30 JIEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102374133 130124120 /nfs/dbraw/zinc/12/41/20/130124120.db2.gz LXZGJBNESRQCAU-SBXHHDGASA-N 1 2 459.546 4.491 50 30 JIEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000102493517 130148360 /nfs/dbraw/zinc/14/83/60/130148360.db2.gz XGVWOAYSJPTOMN-MOBKVPTQSA-N 1 2 497.661 4.201 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102513396 130167311 /nfs/dbraw/zinc/16/73/11/130167311.db2.gz BOXPSSXLMVZIGN-HOGKFDNTSA-N 1 2 481.574 4.254 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000102574134 130215209 /nfs/dbraw/zinc/21/52/09/130215209.db2.gz RKMXHCKHXNINTG-MRJHHRETSA-N 1 2 493.362 4.277 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102867521 130340726 /nfs/dbraw/zinc/34/07/26/130340726.db2.gz VEAJDPQPRDKMOX-FYPOKDMHSA-N 1 2 471.557 4.281 50 30 JIEALO CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102867521 130340731 /nfs/dbraw/zinc/34/07/31/130340731.db2.gz VEAJDPQPRDKMOX-FYPOKDMHSA-N 1 2 471.557 4.281 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102885811 130366608 /nfs/dbraw/zinc/36/66/08/130366608.db2.gz QFNYVJSQLFWWRX-YJBPAFNHSA-N 1 2 487.556 4.117 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102885811 130366614 /nfs/dbraw/zinc/36/66/14/130366614.db2.gz QFNYVJSQLFWWRX-YJBPAFNHSA-N 1 2 487.556 4.117 50 30 JIEALO CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102926194 130397216 /nfs/dbraw/zinc/39/72/16/130397216.db2.gz AYCADELHPSCOGM-HOGKFDNTSA-N 1 2 468.619 4.190 50 30 JIEALO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000009160613 519761916 /nfs/dbraw/zinc/76/19/16/519761916.db2.gz JTBSIKFGGOFLGC-RUZDIDTESA-N 1 2 478.589 4.022 50 30 JIEALO CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009071103 519839429 /nfs/dbraw/zinc/83/94/29/519839429.db2.gz PKVQPCUHOZVUOC-HOGKFDNTSA-N 1 2 454.592 4.016 50 30 JIEALO CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009071107 519840222 /nfs/dbraw/zinc/84/02/22/519840222.db2.gz PKVQPCUHOZVUOC-MOBKVPTQSA-N 1 2 454.592 4.016 50 30 JIEALO CCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)ccc1O ZINC000000702968 520774590 /nfs/dbraw/zinc/77/45/90/520774590.db2.gz TZGQXHHIIUNGII-XMMPIXPASA-N 1 2 487.512 4.402 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000009993599 520873295 /nfs/dbraw/zinc/87/32/95/520873295.db2.gz WBFSMAAWBQVSTF-XMMPIXPASA-N 1 2 499.007 4.348 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000009994141 520874162 /nfs/dbraw/zinc/87/41/62/520874162.db2.gz ADKQUDNIYRTOKZ-XMMPIXPASA-N 1 2 499.007 4.348 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)o2)cc1Cl ZINC000009292971 523557979 /nfs/dbraw/zinc/55/79/79/523557979.db2.gz MAFBLZSKNINHKB-FQEVSTJZSA-N 1 2 455.898 4.115 50 30 JIEALO COc1ccc(NC(=O)CSc2nc3c(cc2C#N)C[N@H+](Cc2ccccc2)CC3)cc1OC ZINC000033317843 524509622 /nfs/dbraw/zinc/50/96/22/524509622.db2.gz NNSFSACWDQPBBI-UHFFFAOYSA-N 1 2 474.586 4.260 50 30 JIEALO COc1ccc(NC(=O)CSc2nc3c(cc2C#N)C[N@@H+](Cc2ccccc2)CC3)cc1OC ZINC000033317843 524509636 /nfs/dbraw/zinc/50/96/36/524509636.db2.gz NNSFSACWDQPBBI-UHFFFAOYSA-N 1 2 474.586 4.260 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009374985 525386416 /nfs/dbraw/zinc/38/64/16/525386416.db2.gz XOUIGNOBUWADAK-QHCPKHFHSA-N 1 2 457.486 4.307 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102511341 536566155 /nfs/dbraw/zinc/56/61/55/536566155.db2.gz MKILBVPMRXPKQN-NXLSWJSLSA-N 1 2 475.545 4.191 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102511341 536566160 /nfs/dbraw/zinc/56/61/60/536566160.db2.gz MKILBVPMRXPKQN-NXLSWJSLSA-N 1 2 475.545 4.191 50 30 JIEALO COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000000864349 553804103 /nfs/dbraw/zinc/80/41/03/553804103.db2.gz KDUIEEZPZVPRAI-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)c1 ZINC000005919247 554495990 /nfs/dbraw/zinc/49/59/90/554495990.db2.gz UYQVBBXHSWQFRR-OAQYLSRUSA-N 1 2 451.548 4.402 50 30 JIEALO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(Cl)c1 ZINC000008818133 554701677 /nfs/dbraw/zinc/70/16/77/554701677.db2.gz DQMGQLONIPLFEB-HSZRJFAPSA-N 1 2 480.948 4.387 50 30 JIEALO Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1C#N ZINC000009711918 555434981 /nfs/dbraw/zinc/43/49/81/555434981.db2.gz OTFOJEJPYRAVEK-UHFFFAOYSA-N 1 2 473.552 4.394 50 30 JIEALO Cc1[nH]n(-c2ccccc2)c(=O)c1C(O[NH+]=C(N)c1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000020032548 555607730 /nfs/dbraw/zinc/60/77/30/555607730.db2.gz IROBTXJDMWJKSN-UHFFFAOYSA-N 1 2 458.362 4.131 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934726 556072149 /nfs/dbraw/zinc/07/21/49/556072149.db2.gz GBWZUEVDMKNXLU-KOSHJBKYSA-N 1 2 457.530 4.184 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934726 556072152 /nfs/dbraw/zinc/07/21/52/556072152.db2.gz GBWZUEVDMKNXLU-KOSHJBKYSA-N 1 2 457.530 4.184 50 30 JIEALO CCNc1cc2oc3c/c(=[NH+]/CC)c(C)cc-3c(CCC(=O)ON3C(=O)CCC3=O)c2cc1C ZINC000060291095 569608678 /nfs/dbraw/zinc/60/86/78/569608678.db2.gz REULKCBSKJNTAE-HFTWOUSFSA-N 1 2 463.534 4.047 50 30 in-vitro JIEALO COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCn1cc[nH+]c1 ZINC000097969677 569748227 /nfs/dbraw/zinc/74/82/27/569748227.db2.gz IJSPZYHHOSGQSJ-QHCPKHFHSA-N 1 2 457.486 4.307 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294101 569789940 /nfs/dbraw/zinc/78/99/40/569789940.db2.gz UBNOHTNURPJPRQ-IUKMQXEJSA-N 1 2 487.556 4.359 50 30 JIEALO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294101 569789941 /nfs/dbraw/zinc/78/99/41/569789941.db2.gz UBNOHTNURPJPRQ-IUKMQXEJSA-N 1 2 487.556 4.359 50 30 JIEALO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1C ZINC000102929050 569827656 /nfs/dbraw/zinc/82/76/56/569827656.db2.gz QNLZKKMHJNYIIV-CZNAVJSXSA-N 1 2 492.616 4.318 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH+]c[nH]1)[C@@H]2[C@@H]1CC=CCC1 ZINC000215863648 569877725 /nfs/dbraw/zinc/87/77/25/569877725.db2.gz VEDYPZLIGYISIT-XHCCPWGMSA-N 1 2 473.621 4.369 50 30 JIEALO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1c[nH]c[nH+]1)[C@@H]2[C@@H]1CC=CCC1 ZINC000215863648 569877726 /nfs/dbraw/zinc/87/77/26/569877726.db2.gz VEDYPZLIGYISIT-XHCCPWGMSA-N 1 2 473.621 4.369 50 30 JIEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+](C)[C@H](C)c2nc3ccccc3s2)c1C#N ZINC000239309753 570050628 /nfs/dbraw/zinc/05/06/28/570050628.db2.gz HVHIVAVBXLLHLR-QZTJIDSGSA-N 1 2 451.596 4.397 50 30 JIEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+](C)[C@H](C)c2nc3ccccc3s2)c1C#N ZINC000239309753 570050630 /nfs/dbraw/zinc/05/06/30/570050630.db2.gz HVHIVAVBXLLHLR-QZTJIDSGSA-N 1 2 451.596 4.397 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2F)cc1 ZINC000102514353 130167582 /nfs/dbraw/zinc/16/75/82/130167582.db2.gz UHGPUWSPINOAPR-AYWGPLOBSA-N 1 2 463.509 4.323 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102926441 130397726 /nfs/dbraw/zinc/39/77/26/130397726.db2.gz HNYWLJWDLIFQRK-ZHHPLPSFSA-N 1 2 463.509 4.323 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102926441 130397729 /nfs/dbraw/zinc/39/77/29/130397729.db2.gz HNYWLJWDLIFQRK-ZHHPLPSFSA-N 1 2 463.509 4.323 50 30 JIEALO C=CC[N@@H+](Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1)C[C@@H](O)Cc1ccccc1 ZINC000036206607 518801376 /nfs/dbraw/zinc/80/13/76/518801376.db2.gz NCPKFMGEMLRCJJ-IBGZPJMESA-N 1 2 461.587 4.252 50 30 JIEALO C=CC[N@H+](Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1)C[C@@H](O)Cc1ccccc1 ZINC000036206607 518801383 /nfs/dbraw/zinc/80/13/83/518801383.db2.gz NCPKFMGEMLRCJJ-IBGZPJMESA-N 1 2 461.587 4.252 50 30 JIEALO C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000022275891 519021375 /nfs/dbraw/zinc/02/13/75/519021375.db2.gz SKPHQOGXHBBQML-JOCHJYFZSA-N 1 2 499.405 4.462 50 30 JIEALO C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000015838109 519059940 /nfs/dbraw/zinc/05/99/40/519059940.db2.gz FBHGTDCPZKXFBW-XMMPIXPASA-N 1 2 494.975 4.279 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009274135 519063029 /nfs/dbraw/zinc/06/30/29/519063029.db2.gz FZGWVUZROJEWBI-QHCPKHFHSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000009274135 519063033 /nfs/dbraw/zinc/06/30/33/519063033.db2.gz FZGWVUZROJEWBI-QHCPKHFHSA-N 1 2 461.493 4.256 50 30 JIEALO C=CCn1c(SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 ZINC000012787690 519202922 /nfs/dbraw/zinc/20/29/22/519202922.db2.gz IGPNOJNZBMLAQO-UHFFFAOYSA-N 1 2 498.052 4.100 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009357250 519778420 /nfs/dbraw/zinc/77/84/20/519778420.db2.gz WMPHGAFLQULBRO-OAQYLSRUSA-N 1 2 487.394 4.376 50 30 JIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009071231 519782084 /nfs/dbraw/zinc/78/20/84/519782084.db2.gz JOAVWEXXFXMQAV-QHCPKHFHSA-N 1 2 463.509 4.478 50 30 JIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000009071231 519782085 /nfs/dbraw/zinc/78/20/85/519782085.db2.gz JOAVWEXXFXMQAV-QHCPKHFHSA-N 1 2 463.509 4.478 50 30 JIEALO CCOc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1 ZINC000011865351 520849414 /nfs/dbraw/zinc/84/94/14/520849414.db2.gz RKMRXWQWOIRPOQ-MYBWFIKISA-N 1 2 484.552 4.188 50 30 JIEALO CCOc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1 ZINC000011865351 520849421 /nfs/dbraw/zinc/84/94/21/520849421.db2.gz RKMRXWQWOIRPOQ-MYBWFIKISA-N 1 2 484.552 4.188 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000009993574 520874142 /nfs/dbraw/zinc/87/41/42/520874142.db2.gz RVUSCVIZHAPWST-RUZDIDTESA-N 1 2 478.589 4.003 50 30 JIEALO CCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000006143608 521413773 /nfs/dbraw/zinc/41/37/73/521413773.db2.gz OCIZLFYEUPZALT-RUZDIDTESA-N 1 2 490.556 4.132 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000010013889 524170438 /nfs/dbraw/zinc/17/04/38/524170438.db2.gz RHKNDDNJJWOEEM-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000010013889 524170447 /nfs/dbraw/zinc/17/04/47/524170447.db2.gz RHKNDDNJJWOEEM-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)c1 ZINC000009178655 525781292 /nfs/dbraw/zinc/78/12/92/525781292.db2.gz RPKNZZZTFGJAMT-NRFANRHFSA-N 1 2 496.361 4.323 50 30 JIEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Br)cc2)c1 ZINC000009178655 525781299 /nfs/dbraw/zinc/78/12/99/525781299.db2.gz RPKNZZZTFGJAMT-NRFANRHFSA-N 1 2 496.361 4.323 50 30 JIEALO N#C[C@@H](c1nc2ccccc2s1)c1ccnc(OCc2ccc(C[NH+]3CCOCC3)cc2)n1 ZINC000043198519 526497820 /nfs/dbraw/zinc/49/78/20/526497820.db2.gz XCPPIJCBCWUBNT-HXUWFJFHSA-N 1 2 457.559 4.153 50 30 in-man JIEALO [NH2+]=C(NOC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1cccc(C(F)(F)F)c1 ZINC000012369913 526805386 /nfs/dbraw/zinc/80/53/86/526805386.db2.gz LRCUSMTXPLZGKH-UHFFFAOYSA-N 1 2 483.368 4.412 50 30 JIEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc(F)cc1 ZINC000018178807 527021167 /nfs/dbraw/zinc/02/11/67/527021167.db2.gz KSNXNCINYVGYLS-JOCHJYFZSA-N 1 2 477.517 4.397 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102882760 535284315 /nfs/dbraw/zinc/28/43/15/535284315.db2.gz HSSLXEZFZCTVSM-NXLSWJSLSA-N 1 2 459.546 4.492 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102882760 535284319 /nfs/dbraw/zinc/28/43/19/535284319.db2.gz HSSLXEZFZCTVSM-NXLSWJSLSA-N 1 2 459.546 4.492 50 30 JIEALO CC[NH+]=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000002737324 554319965 /nfs/dbraw/zinc/31/99/65/554319965.db2.gz WQCDLWNSNVZLKN-MRXNPFEDSA-N 1 2 450.333 4.251 50 30 JIEALO COc1ccccc1N1C(=O)C[C@H](SC(Nc2ccccc2)=[NH+]Cc2ccc3c(c2)OCO3)C1=O ZINC000008407663 554576906 /nfs/dbraw/zinc/57/69/06/554576906.db2.gz UJEKLJKCPSJHQM-QHCPKHFHSA-N 1 2 489.553 4.267 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 ZINC000008827536 554717579 /nfs/dbraw/zinc/71/75/79/554717579.db2.gz DCVHQVNBXIZCHZ-OAQYLSRUSA-N 1 2 493.362 4.433 50 30 JIEALO O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000008834350 554732252 /nfs/dbraw/zinc/73/22/52/554732252.db2.gz NQRWIGIIKXCGAV-SZIFGRNDSA-N 1 2 466.965 4.040 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000008835123 554733332 /nfs/dbraw/zinc/73/33/32/554733332.db2.gz XPMNSBYANZKYQL-NRFANRHFSA-N 1 2 475.372 4.294 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000008857912 554754521 /nfs/dbraw/zinc/75/45/21/554754521.db2.gz BSNUHDTYDVTJJR-DEOSSOPVSA-N 1 2 473.529 4.125 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000008996214 554856490 /nfs/dbraw/zinc/85/64/90/554856490.db2.gz YYAUBKQOOTVOHL-OAQYLSRUSA-N 1 2 481.936 4.222 50 30 JIEALO COc1ccc(CCN2C(=O)CS/C2=[NH+]\c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1OC ZINC000013468258 555402265 /nfs/dbraw/zinc/40/22/65/555402265.db2.gz FHLGXXBWQOLRBO-BVKCHYSWSA-N 1 2 469.607 4.123 50 30 JIEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@@H+](C)Cc2cnn(-c3ccccc3)c2)c1C#N ZINC000009788807 555505814 /nfs/dbraw/zinc/50/58/14/555505814.db2.gz CNKVXMAPCYYDNR-UHFFFAOYSA-N 1 2 452.562 4.281 50 30 JIEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@H+](C)Cc2cnn(-c3ccccc3)c2)c1C#N ZINC000009788807 555505816 /nfs/dbraw/zinc/50/58/16/555505816.db2.gz CNKVXMAPCYYDNR-UHFFFAOYSA-N 1 2 452.562 4.281 50 30 JIEALO CCC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)Cc1nnc(-c2cccs2)o1 ZINC000015022502 555863970 /nfs/dbraw/zinc/86/39/70/555863970.db2.gz QKIMQSJIBUXAQK-SFHVURJKSA-N 1 2 482.610 4.118 50 30 JIEALO CCC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)Cc1nnc(-c2cccs2)o1 ZINC000015022502 555863974 /nfs/dbraw/zinc/86/39/74/555863974.db2.gz QKIMQSJIBUXAQK-SFHVURJKSA-N 1 2 482.610 4.118 50 30 JIEALO COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)N3CC[NH+](C)CC3)c2C#N)cc1 ZINC000028615346 556336226 /nfs/dbraw/zinc/33/62/26/556336226.db2.gz VZXFVZHWFQJALL-UHFFFAOYSA-N 1 2 464.616 4.223 50 30 JIEALO O=C(CSc1nnc(NC(=O)C[NH+]2CCCCC2)s1)Nc1ccc(Br)cc1 ZINC000019830923 556397925 /nfs/dbraw/zinc/39/79/25/556397925.db2.gz PSHFKYKTVWJBLL-UHFFFAOYSA-N 1 2 470.418 4.105 50 30 JIEALO C#CC[N@@H+](CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@@H]1CCc2ccccc21 ZINC000032934461 556549924 /nfs/dbraw/zinc/54/99/24/556549924.db2.gz HJIWNKWKRPORGH-HHHXNRCGSA-N 1 2 463.581 4.343 50 30 JIEALO C#CC[N@H+](CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@@H]1CCc2ccccc21 ZINC000032934461 556549928 /nfs/dbraw/zinc/54/99/28/556549928.db2.gz HJIWNKWKRPORGH-HHHXNRCGSA-N 1 2 463.581 4.343 50 30 JIEALO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008384194 569589297 /nfs/dbraw/zinc/58/92/97/569589297.db2.gz OBPBXWKAURTSCQ-AREMUKBSSA-N 1 2 492.616 4.475 50 30 JIEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)N(C)C1(C#N)CCCCC1)CC2 ZINC000035400109 569690589 /nfs/dbraw/zinc/69/05/89/569690589.db2.gz GSMSBYGDWHSAOR-DEOSSOPVSA-N 1 2 453.608 4.398 50 30 JIEALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)N(C)C1(C#N)CCCCC1)CC2 ZINC000035400109 569690591 /nfs/dbraw/zinc/69/05/91/569690591.db2.gz GSMSBYGDWHSAOR-DEOSSOPVSA-N 1 2 453.608 4.398 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000095190837 569721982 /nfs/dbraw/zinc/72/19/82/569721982.db2.gz YIPKJWXYPUFNLK-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000095190837 569721984 /nfs/dbraw/zinc/72/19/84/569721984.db2.gz YIPKJWXYPUFNLK-NRFANRHFSA-N 1 2 451.910 4.214 50 30 JIEALO COc1ccc(N2C(=O)C[C@@H](SC(Nc3ccccc3)=[NH+]Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000095528650 569725292 /nfs/dbraw/zinc/72/52/92/569725292.db2.gz GUAHAWQSIJDQEZ-HSZRJFAPSA-N 1 2 489.553 4.267 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000096101685 569732615 /nfs/dbraw/zinc/73/26/15/569732615.db2.gz OKNQSQVPOYNGEK-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000096101685 569732617 /nfs/dbraw/zinc/73/26/17/569732617.db2.gz OKNQSQVPOYNGEK-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000096101547 569732692 /nfs/dbraw/zinc/73/26/92/569732692.db2.gz RCZCVERQUVNNCN-OAQYLSRUSA-N 1 2 467.547 4.021 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000096101672 569732759 /nfs/dbraw/zinc/73/27/59/569732759.db2.gz BERQMSCVAIODJO-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000096101672 569732761 /nfs/dbraw/zinc/73/27/61/569732761.db2.gz BERQMSCVAIODJO-DEOSSOPVSA-N 1 2 475.545 4.349 50 30 JIEALO C[NH+]1CCN(C(=O)CSc2nc(-c3ccc(Cl)cc3)cc(-c3ccco3)c2C#N)CC1 ZINC000096580165 569741714 /nfs/dbraw/zinc/74/17/14/569741714.db2.gz VYRZBJYUVAQNOK-UHFFFAOYSA-N 1 2 452.967 4.400 50 30 JIEALO C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000101313807 569792404 /nfs/dbraw/zinc/79/24/04/569792404.db2.gz QTUOXZNIUOPKMF-ONLXDWTESA-N 1 2 499.567 4.283 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102929621 569827803 /nfs/dbraw/zinc/82/78/03/569827803.db2.gz GLWJMKRDBQNRAW-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102929621 569827805 /nfs/dbraw/zinc/82/78/05/569827805.db2.gz GLWJMKRDBQNRAW-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c(OC)c1 ZINC000104215829 569843194 /nfs/dbraw/zinc/84/31/94/569843194.db2.gz ZWRSTWYJXQZZGD-MOBKVPTQSA-N 1 2 481.936 4.066 50 30 JIEALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/C3CCCCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253504308 570102645 /nfs/dbraw/zinc/10/26/45/570102645.db2.gz YLGZIVFTZIXXIM-MHJHXFEDSA-N 1 2 485.665 4.103 50 30 JIEALO Cc1cc(N2CCN([C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)nc(C(C)C)[nH+]1 ZINC000009885597 195014651 /nfs/dbraw/zinc/01/46/51/195014651.db2.gz DVQNOWAUWUCLLC-SFHVURJKSA-N 1 2 466.655 4.260 50 30 JIEALO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102402524 130126371 /nfs/dbraw/zinc/12/63/71/130126371.db2.gz LBUDBEVAOLQUSL-QKJBWNOYSA-N 1 2 483.572 4.475 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000102873729 130345690 /nfs/dbraw/zinc/34/56/90/130345690.db2.gz CGTVTQIEYPTVFN-HOGKFDNTSA-N 1 2 456.970 4.421 50 30 JIEALO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009046858 519057664 /nfs/dbraw/zinc/05/76/64/519057664.db2.gz RUFGVAQHUWMBCQ-SBXHHDGASA-N 1 2 496.991 4.049 50 30 JIEALO C=CCn1c(-c2cccc(C)c2)nn(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1=S ZINC000022799056 519150874 /nfs/dbraw/zinc/15/08/74/519150874.db2.gz MTXVMVDAJJZDDS-UHFFFAOYSA-N 1 2 463.607 4.080 50 30 JIEALO CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2O)C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)O3)CC1 ZINC000041586192 520577369 /nfs/dbraw/zinc/57/73/69/520577369.db2.gz YBEJPUKRALGGGF-FYJGNVAPSA-N 1 2 466.490 4.000 50 30 JIEALO CCOc1ccc(CC(N)=[NH+]OC(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)cc1OCC ZINC000012412137 520928055 /nfs/dbraw/zinc/92/80/55/520928055.db2.gz MVVLZVUGJJYPLM-UHFFFAOYSA-N 1 2 497.392 4.159 50 30 JIEALO CCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccccc2)C1=O ZINC000016570894 522640037 /nfs/dbraw/zinc/64/00/37/522640037.db2.gz GMULPGSWAVFRNA-UHFFFAOYSA-O 1 2 471.924 4.023 50 30 JIEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1c(Cl)cccc1Cl)O2 ZINC000020518846 523717227 /nfs/dbraw/zinc/71/72/27/523717227.db2.gz VDOSYNGBIHOJLS-NDENLUEZSA-N 1 2 452.334 4.410 50 30 JIEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)c(Cl)c1)O2 ZINC000020533383 523720099 /nfs/dbraw/zinc/72/00/99/523720099.db2.gz ZRFQFQYCYTXXOD-NDENLUEZSA-N 1 2 452.334 4.410 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000015934790 524977869 /nfs/dbraw/zinc/97/78/69/524977869.db2.gz YBZSPYNGANYAPU-HJPURHCSSA-N 1 2 461.493 4.014 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000015934790 524977886 /nfs/dbraw/zinc/97/78/86/524977886.db2.gz YBZSPYNGANYAPU-HJPURHCSSA-N 1 2 461.493 4.014 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000009375220 525388099 /nfs/dbraw/zinc/38/80/99/525388099.db2.gz WQWPTEUCFQTTSA-DEOSSOPVSA-N 1 2 487.512 4.315 50 30 JIEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009232637 526831964 /nfs/dbraw/zinc/83/19/64/526831964.db2.gz PHIAEIKTXGVZRX-IBGZPJMESA-N 1 2 481.401 4.356 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102859002 535283752 /nfs/dbraw/zinc/28/37/52/535283752.db2.gz NIRFZILRJHQHKX-NXLSWJSLSA-N 1 2 493.535 4.332 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102859002 535283756 /nfs/dbraw/zinc/28/37/56/535283756.db2.gz NIRFZILRJHQHKX-NXLSWJSLSA-N 1 2 493.535 4.332 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001155552 553918731 /nfs/dbraw/zinc/91/87/31/553918731.db2.gz MSCRKFLNYMZJAE-HSZRJFAPSA-N 1 2 490.516 4.247 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000006282459 554525679 /nfs/dbraw/zinc/52/56/79/554525679.db2.gz YGAMRWCWFWSYIC-QFIPXVFZSA-N 1 2 481.936 4.222 50 30 JIEALO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000006282459 554525682 /nfs/dbraw/zinc/52/56/82/554525682.db2.gz YGAMRWCWFWSYIC-QFIPXVFZSA-N 1 2 481.936 4.222 50 30 JIEALO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008779209 554676271 /nfs/dbraw/zinc/67/62/71/554676271.db2.gz RQQUMHWDXZHMEW-DEOSSOPVSA-N 1 2 499.007 4.428 50 30 JIEALO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000008926678 554823730 /nfs/dbraw/zinc/82/37/30/554823730.db2.gz SVSSHPUNEVEACM-AREMUKBSSA-N 1 2 490.600 4.169 50 30 JIEALO Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020024866 555602925 /nfs/dbraw/zinc/60/29/25/555602925.db2.gz PXTIZCLSRSLCPS-QFIPXVFZSA-N 1 2 499.405 4.058 50 30 JIEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc(C)cc1-n1nc4ccccc4n1)[N@H+](C)CC3)OCO2 ZINC000020112269 555649688 /nfs/dbraw/zinc/64/96/88/555649688.db2.gz NBOZUYWLMORVOX-QFIPXVFZSA-N 1 2 482.540 4.078 50 30 biogenic JIEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc(C)cc1-n1nc4ccccc4n1)[N@@H+](C)CC3)OCO2 ZINC000020112269 555649689 /nfs/dbraw/zinc/64/96/89/555649689.db2.gz NBOZUYWLMORVOX-QFIPXVFZSA-N 1 2 482.540 4.078 50 30 biogenic JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+]4CCOCC4)[C@H]3c3ccc(C)cc3)oc21 ZINC000020219369 555714080 /nfs/dbraw/zinc/71/40/80/555714080.db2.gz PYDGLCRWEVIWRL-DEOSSOPVSA-N 1 2 490.556 4.050 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020230354 555721099 /nfs/dbraw/zinc/72/10/99/555721099.db2.gz VJFSQNAPKASPRH-XMMPIXPASA-N 1 2 496.991 4.205 50 30 JIEALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1 ZINC000015518458 555912759 /nfs/dbraw/zinc/91/27/59/555912759.db2.gz IANICJPZTJYEKL-QHCPKHFHSA-N 1 2 462.550 4.411 50 30 JIEALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1 ZINC000015518458 555912760 /nfs/dbraw/zinc/91/27/60/555912760.db2.gz IANICJPZTJYEKL-QHCPKHFHSA-N 1 2 462.550 4.411 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934756 556072097 /nfs/dbraw/zinc/07/20/97/556072097.db2.gz SIVLMIXGEBXGEV-AVRWGWEMSA-N 1 2 487.556 4.274 50 30 JIEALO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015934756 556072104 /nfs/dbraw/zinc/07/21/04/556072104.db2.gz SIVLMIXGEBXGEV-AVRWGWEMSA-N 1 2 487.556 4.274 50 30 JIEALO CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000015934754 556072116 /nfs/dbraw/zinc/07/21/16/556072116.db2.gz JMJWSAHSDDBMRD-IQGLISFBSA-N 1 2 487.556 4.274 50 30 JIEALO C=CCn1c(S[C@H](C)C(=O)N2CC[NH+](CC)CC2)nnc1-c1ccc(Cl)cc1Cl ZINC000012788608 556112887 /nfs/dbraw/zinc/11/28/87/556112887.db2.gz KZPNAXWKYDWAOU-CQSZACIVSA-N 1 2 454.427 4.083 50 30 JIEALO C=CCn1c(S[C@@H](C)C(=O)N2CC[NH+](CC)CC2)nnc1-c1ccc(Cl)cc1Cl ZINC000012788612 556112920 /nfs/dbraw/zinc/11/29/20/556112920.db2.gz KZPNAXWKYDWAOU-AWEZNQCLSA-N 1 2 454.427 4.083 50 30 JIEALO C=CCn1c(SC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000025777023 556233055 /nfs/dbraw/zinc/23/30/55/556233055.db2.gz LTRINHFSVVNXTB-NRFANRHFSA-N 1 2 451.552 4.032 50 30 JIEALO C=CCn1c(SC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000025777023 556233058 /nfs/dbraw/zinc/23/30/58/556233058.db2.gz LTRINHFSVVNXTB-NRFANRHFSA-N 1 2 451.552 4.032 50 30 JIEALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000034915539 569671842 /nfs/dbraw/zinc/67/18/42/569671842.db2.gz FGVAMEXIECRIED-NDEPHWFRSA-N 1 2 487.575 4.351 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)cc1Cl ZINC000095483829 569725367 /nfs/dbraw/zinc/72/53/67/569725367.db2.gz FWPOEHWKFPOMRJ-LJQANCHMSA-N 1 2 457.939 4.275 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1)c1ccccc1 ZINC000101101177 569782867 /nfs/dbraw/zinc/78/28/67/569782867.db2.gz AKYDMAGRBMINGI-YDJIHCHBSA-N 1 2 466.335 4.158 50 30 JIEALO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc(Br)c1 ZINC000101101177 569782868 /nfs/dbraw/zinc/78/28/68/569782868.db2.gz AKYDMAGRBMINGI-YDJIHCHBSA-N 1 2 466.335 4.158 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294303 569790140 /nfs/dbraw/zinc/79/01/40/569790140.db2.gz TWIZTOUVGOAWQD-NKHPTUSLSA-N 1 2 499.567 4.283 50 30 JIEALO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000101294303 569790141 /nfs/dbraw/zinc/79/01/41/569790141.db2.gz TWIZTOUVGOAWQD-NKHPTUSLSA-N 1 2 499.567 4.283 50 30 JIEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1Cl ZINC000102874052 569826215 /nfs/dbraw/zinc/82/62/15/569826215.db2.gz GQHKTYIKPUPYIV-JBCNATCCSA-N 1 2 451.910 4.057 50 30 JIEALO COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)cc1Cl ZINC000102874052 569826217 /nfs/dbraw/zinc/82/62/17/569826217.db2.gz GQHKTYIKPUPYIV-JBCNATCCSA-N 1 2 451.910 4.057 50 30 JIEALO Cn1cc[nH+]c1[C@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N ZINC000218439948 569883341 /nfs/dbraw/zinc/88/33/41/569883341.db2.gz ZZZIFTFDIKSPJL-NRFANRHFSA-N 1 2 461.978 4.499 50 30 JIEALO CCCOc1c(Cl)cc(/C=C/C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000012789202 195130408 /nfs/dbraw/zinc/13/04/08/195130408.db2.gz HEHPFVSFTOUHJE-CMDGGOBGSA-N 1 2 453.970 4.367 50 30 JIEALO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(OC)c2)cc1Cl ZINC000102494204 130148825 /nfs/dbraw/zinc/14/88/25/130148825.db2.gz MSDQAUGVYBIZJB-AYWGPLOBSA-N 1 2 495.963 4.456 50 30 JIEALO CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccc(OC)c2)cc1Cl ZINC000102494204 130148829 /nfs/dbraw/zinc/14/88/29/130148829.db2.gz MSDQAUGVYBIZJB-AYWGPLOBSA-N 1 2 495.963 4.456 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1OC ZINC000102498920 130153191 /nfs/dbraw/zinc/15/31/91/130153191.db2.gz BMFNKZPNUIHHNC-ZHHPLPSFSA-N 1 2 487.512 4.159 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102540811 130196461 /nfs/dbraw/zinc/19/64/61/130196461.db2.gz ZSPQVCWFBCDQTG-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102540811 130196464 /nfs/dbraw/zinc/19/64/64/130196464.db2.gz ZSPQVCWFBCDQTG-SBXHHDGASA-N 1 2 475.545 4.193 50 30 JIEALO C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc2c1C ZINC000012389863 518615230 /nfs/dbraw/zinc/61/52/30/518615230.db2.gz REISPZSZIIFJCA-UHFFFAOYSA-N 1 2 461.562 4.041 50 30 JIEALO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)cc1C ZINC000009993836 520325810 /nfs/dbraw/zinc/32/58/10/520325810.db2.gz YENOPWRYTGZPLK-RUZDIDTESA-N 1 2 496.579 4.224 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000009236330 520418779 /nfs/dbraw/zinc/41/87/79/520418779.db2.gz SFPNVEIIJFFPGF-SBXHHDGASA-N 1 2 499.007 4.273 50 30 JIEALO CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000009066076 520469882 /nfs/dbraw/zinc/46/98/82/520469882.db2.gz WFONVOZDAXSVHL-NXLSWJSLSA-N 1 2 499.007 4.273 50 30 JIEALO C[NH+]1CCN(CC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)CC1 ZINC000022800611 523892589 /nfs/dbraw/zinc/89/25/89/523892589.db2.gz CVJQZAWIPIFZQZ-RUZDIDTESA-N 1 2 464.635 4.139 50 30 JIEALO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009292603 524976117 /nfs/dbraw/zinc/97/61/17/524976117.db2.gz NVPZWFWRNFXONL-QMHKHESXSA-N 1 2 461.493 4.014 50 30 JIEALO Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](Cn3cc[nH+]c3)(c3ccc(Cl)cc3Cl)O2)cc1 ZINC000022057060 525624057 /nfs/dbraw/zinc/62/40/57/525624057.db2.gz WAXNIYHZFWRPGS-UWJYYQICSA-N 1 2 483.373 4.172 50 30 in-vitro JIEALO C[C@@H](c1nnc(SCC(=O)N(CC#N)c2ccccc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009126160 526183099 /nfs/dbraw/zinc/18/30/99/526183099.db2.gz ADKLWZFSMZOTQF-INIZCTEOSA-N 1 2 454.987 4.192 50 30 JIEALO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OC(C)C ZINC000009313080 526198670 /nfs/dbraw/zinc/19/86/70/526198670.db2.gz LJZBOHJHUHBQFH-RUZDIDTESA-N 1 2 496.579 4.222 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000009046608 527672329 /nfs/dbraw/zinc/67/23/29/527672329.db2.gz GHEJDKDESUFJIT-HXUWFJFHSA-N 1 2 484.325 4.453 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102925092 535285145 /nfs/dbraw/zinc/28/51/45/535285145.db2.gz DVTOCQQAYOVJBH-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000102925092 535285149 /nfs/dbraw/zinc/28/51/49/535285149.db2.gz DVTOCQQAYOVJBH-NXLSWJSLSA-N 1 2 475.545 4.193 50 30 JIEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000008835122 554733306 /nfs/dbraw/zinc/73/33/06/554733306.db2.gz XPMNSBYANZKYQL-OAQYLSRUSA-N 1 2 475.372 4.294 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008859300 554755820 /nfs/dbraw/zinc/75/58/20/554755820.db2.gz PBBULEISKCBVDF-XMMPIXPASA-N 1 2 493.535 4.488 50 30 JIEALO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008859300 554755821 /nfs/dbraw/zinc/75/58/21/554755821.db2.gz PBBULEISKCBVDF-XMMPIXPASA-N 1 2 493.535 4.488 50 30 JIEALO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1OC ZINC000008892556 554780990 /nfs/dbraw/zinc/78/09/90/554780990.db2.gz DWKYXQBFYDECNV-QFIPXVFZSA-N 1 2 481.574 4.411 50 30 JIEALO CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)nc3ccccn32)[C@@H]1c1ccc(Cl)cc1 ZINC000008903382 554797474 /nfs/dbraw/zinc/79/74/74/554797474.db2.gz VSOSSIHMCPDSFP-HFEWCJDKSA-N 1 2 466.969 4.060 50 30 JIEALO Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)c1C#N ZINC000009603947 555430678 /nfs/dbraw/zinc/43/06/78/555430678.db2.gz ANOSRFGQLKYFKR-UHFFFAOYSA-N 1 2 479.600 4.158 50 30 JIEALO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c(OC)c1 ZINC000013551659 555492072 /nfs/dbraw/zinc/49/20/72/555492072.db2.gz AZWWFJJTYQDXIC-JOCHJYFZSA-N 1 2 481.936 4.222 50 30 JIEALO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccccc3F)oc21 ZINC000013692047 555586517 /nfs/dbraw/zinc/58/65/17/555586517.db2.gz NZERNSLXKSRCTF-JOCHJYFZSA-N 1 2 475.476 4.446 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3O)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020309117 555765759 /nfs/dbraw/zinc/76/57/59/555765759.db2.gz ZMRUBUMZTYBJKD-HSZRJFAPSA-N 1 2 460.530 4.084 50 30 JIEALO CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000013074478 556275171 /nfs/dbraw/zinc/27/51/71/556275171.db2.gz MZAQGYJRVCLTNX-RUZDIDTESA-N 1 2 492.689 4.052 50 30 JIEALO CCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008384198 569589324 /nfs/dbraw/zinc/58/93/24/569589324.db2.gz OBPBXWKAURTSCQ-SANMLTNESA-N 1 2 492.616 4.475 50 30 JIEALO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000008462621 569591855 /nfs/dbraw/zinc/59/18/55/569591855.db2.gz SURFAFDRTIOVJV-NXLSWJSLSA-N 1 2 466.553 4.093 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096101699 569732706 /nfs/dbraw/zinc/73/27/06/569732706.db2.gz OIXMYSDKZXCUEK-OAQYLSRUSA-N 1 2 496.361 4.323 50 30 JIEALO COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000096101699 569732707 /nfs/dbraw/zinc/73/27/07/569732707.db2.gz OIXMYSDKZXCUEK-OAQYLSRUSA-N 1 2 496.361 4.323 50 30 JIEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000101100189 569782727 /nfs/dbraw/zinc/78/27/27/569782727.db2.gz GMHPKQGUFZFABX-JBCNATCCSA-N 1 2 480.362 4.466 50 30 JIEALO Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000101100189 569782728 /nfs/dbraw/zinc/78/27/28/569782728.db2.gz GMHPKQGUFZFABX-JBCNATCCSA-N 1 2 480.362 4.466 50 30 JIEALO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102374173 569812607 /nfs/dbraw/zinc/81/26/07/569812607.db2.gz NZVRFQGSWXUTKL-NXLSWJSLSA-N 1 2 499.007 4.271 50 30 JIEALO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/C3CCCCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000253504305 570102597 /nfs/dbraw/zinc/10/25/97/570102597.db2.gz YLGZIVFTZIXXIM-CEATVEAHSA-N 1 2 485.665 4.103 50 30 JIEALO