smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H](O)C[N@@H+]2CC=C(c3nc4c(c(N5CCOCC5)n3)CCCC4)CC2)cc1 ZINC000057742108 195359139 /nfs/dbraw/zinc/35/91/39/195359139.db2.gz URBHMOVUSFUZNU-XMMPIXPASA-N 1 1 450.583 3.023 40 0 JGABMO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cc(C)cc2C ZINC000096402880 130079303 /nfs/dbraw/zinc/07/93/03/130079303.db2.gz JPXBQLTVTVRGNQ-JBARHGHNSA-N 1 1 493.585 3.200 40 0 JGABMO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1cc(C)cc2C ZINC000096402880 130079306 /nfs/dbraw/zinc/07/93/06/130079306.db2.gz JPXBQLTVTVRGNQ-JBARHGHNSA-N 1 1 493.585 3.200 40 0 JGABMO COc1ccc([C@@H]2N(S(=O)(=O)c3ccc(C)cc3)C[C@@H](C)N2C(=O)C[NH+]2CCCCC2)cc1 ZINC000020368146 525266778 /nfs/dbraw/zinc/26/67/78/525266778.db2.gz ZKORECTUQXSUGF-CJFMBICVSA-N 1 1 471.623 3.410 40 0 JGABMO C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)C1 ZINC000020458825 525382018 /nfs/dbraw/zinc/38/20/18/525382018.db2.gz HVGNIRQZNKFHCW-KDURUIRLSA-N 1 1 470.079 3.366 40 0 JGABMO O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)NCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020437428 526940083 /nfs/dbraw/zinc/94/00/83/526940083.db2.gz JYVXDHIJQMUHSI-UHFFFAOYSA-N 1 1 498.967 3.179 40 0 JGABMO COc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NC3CCCCC3)cc2c1 ZINC000000880044 553816723 /nfs/dbraw/zinc/81/67/23/553816723.db2.gz KPLNJNNMPLUIQS-UHFFFAOYSA-N 1 1 472.655 3.268 40 0 JGABMO COc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccccc3)cc2c1 ZINC000000880329 553817258 /nfs/dbraw/zinc/81/72/58/553817258.db2.gz RVQOSZHGNAFVMJ-UHFFFAOYSA-N 1 1 450.539 3.293 40 0 JGABMO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1ccc(C)c2C ZINC000009012089 554864530 /nfs/dbraw/zinc/86/45/30/554864530.db2.gz KEXIBPOVFPQKCC-JBARHGHNSA-N 1 1 493.585 3.200 40 0 JGABMO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1ccc(C)c2C ZINC000009012089 554864531 /nfs/dbraw/zinc/86/45/31/554864531.db2.gz KEXIBPOVFPQKCC-JBARHGHNSA-N 1 1 493.585 3.200 40 0 JGABMO COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCC[NH+]4CCOCC4)c3N2)c1 ZINC000013425250 555399202 /nfs/dbraw/zinc/39/92/02/555399202.db2.gz ZMNIBSFMWQIIRB-RTBURBONSA-N 1 1 467.492 3.004 40 0 JGABMO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013501152 555447747 /nfs/dbraw/zinc/44/77/47/555447747.db2.gz YAOOXDOYMHVSPI-OAQYLSRUSA-N 1 1 452.559 3.282 40 0 JGABMO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013501152 555447748 /nfs/dbraw/zinc/44/77/48/555447748.db2.gz YAOOXDOYMHVSPI-OAQYLSRUSA-N 1 1 452.559 3.282 40 0 JGABMO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013501115 555447776 /nfs/dbraw/zinc/44/77/76/555447776.db2.gz ZPDRYLNMQLSPHV-FQEVSTJZSA-N 1 1 452.559 3.282 40 0 JGABMO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013501115 555447778 /nfs/dbraw/zinc/44/77/78/555447778.db2.gz ZPDRYLNMQLSPHV-FQEVSTJZSA-N 1 1 452.559 3.282 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000019856696 555517120 /nfs/dbraw/zinc/51/71/20/555517120.db2.gz AZWJGGQVYXKWAU-UHFFFAOYSA-N 1 1 455.502 3.065 40 0 JGABMO CC[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000013712335 555589805 /nfs/dbraw/zinc/58/98/05/555589805.db2.gz FHFXIVOXYHSFQY-NRFANRHFSA-N 1 1 450.004 3.229 40 0 JGABMO COc1ccc(S(=O)(=O)NCc2ccccc2-n2cc[nH+]c2C)cc1C(=O)N1CCCCC1 ZINC000020104548 555637151 /nfs/dbraw/zinc/63/71/51/555637151.db2.gz WVNUSONBMICSKE-UHFFFAOYSA-N 1 1 468.579 3.294 40 0 JGABMO CC[C@@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1ccc(OC)c(I)c1 ZINC000010544220 555726076 /nfs/dbraw/zinc/72/60/76/555726076.db2.gz MELGVMYJWXRGQD-CQSZACIVSA-N 1 1 466.385 3.233 40 0 JGABMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000022921142 555975149 /nfs/dbraw/zinc/97/51/49/555975149.db2.gz RIIUAXNHJHXRTN-UHFFFAOYSA-N 1 1 470.639 3.008 40 0 JGABMO COc1ccc(OC)c([C@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000022928740 555980056 /nfs/dbraw/zinc/98/00/56/555980056.db2.gz CBZHOUKTDIVIJH-HSZRJFAPSA-N 1 1 450.587 3.353 40 0 JGABMO Clc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928915 555980583 /nfs/dbraw/zinc/98/05/83/555980583.db2.gz LGXBFZKEWUSZQT-GOTSBHOMSA-N 1 1 452.990 3.413 40 0 JGABMO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCCCC2)on1)N1CCN(Cc2ccccc2)CC1 ZINC000012482417 555985811 /nfs/dbraw/zinc/98/58/11/555985811.db2.gz MUEDWNKHGKNRNF-DQEYMECFSA-N 1 1 479.669 3.163 40 0 biogenic,in-vitro JGABMO S=C(NCCC[NH+]1CCOCC1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 ZINC000026416624 556253419 /nfs/dbraw/zinc/25/34/19/556253419.db2.gz POGJCPKDTDNXJG-UHFFFAOYSA-N 1 1 466.076 3.182 40 0 JGABMO COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000017356609 556259341 /nfs/dbraw/zinc/25/93/41/556259341.db2.gz WTQKMHHMVMDTRE-NRFANRHFSA-N 1 1 493.629 3.296 40 0 JGABMO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013064481 556261958 /nfs/dbraw/zinc/26/19/58/556261958.db2.gz ZHSDPDWYPNCZTA-NRFANRHFSA-N 1 1 482.585 3.218 40 0 JGABMO NS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019169968 556332382 /nfs/dbraw/zinc/33/23/82/556332382.db2.gz AIANUAMCSZZJRU-UHFFFAOYSA-N 1 1 463.603 3.200 40 0 JGABMO CNS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019169971 556332890 /nfs/dbraw/zinc/33/28/90/556332890.db2.gz JGHBDJBMHJRWJN-UHFFFAOYSA-N 1 1 477.630 3.461 40 0 JGABMO O[C@@H]1[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@@H](O2)[C@H]1NCc1ccc(OC(F)(F)F)cc1 ZINC000096533293 560052436 /nfs/dbraw/zinc/05/24/36/560052436.db2.gz OBPWOYKSESYBIV-UUFXTFJOSA-N 1 1 492.538 3.483 40 0 biogenic,in-vitro JGABMO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000008582807 562939914 /nfs/dbraw/zinc/93/99/14/562939914.db2.gz CNYFKFTZWGUOGR-NRFANRHFSA-N 1 1 452.559 3.282 40 0 JGABMO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000008582807 562939915 /nfs/dbraw/zinc/93/99/15/562939915.db2.gz CNYFKFTZWGUOGR-NRFANRHFSA-N 1 1 452.559 3.282 40 0 JGABMO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000033937021 569638499 /nfs/dbraw/zinc/63/84/99/569638499.db2.gz HFVFERHFAYPVFZ-IRLDBZIGSA-N 1 1 494.596 3.361 40 0 JGABMO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000033937021 569638500 /nfs/dbraw/zinc/63/85/00/569638500.db2.gz HFVFERHFAYPVFZ-IRLDBZIGSA-N 1 1 494.596 3.361 40 0 JGABMO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cc(C)cc2C ZINC000035843287 569714417 /nfs/dbraw/zinc/71/44/17/569714417.db2.gz JPXBQLTVTVRGNQ-RKYQMNEVSA-N 1 1 493.585 3.200 40 0 JGABMO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1cc(C)cc2C ZINC000035843287 569714418 /nfs/dbraw/zinc/71/44/18/569714418.db2.gz JPXBQLTVTVRGNQ-RKYQMNEVSA-N 1 1 493.585 3.200 40 0 JGABMO Cc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000101342722 569793707 /nfs/dbraw/zinc/79/37/07/569793707.db2.gz WKYRGINHWHAMES-YTSMVRMISA-N 1 1 455.436 3.445 40 0 JGABMO CCc1c(C)nc2n(c1=O)CN(CCC[NH+]1CCOCC1)CN2c1cccc(C(F)(F)F)c1 ZINC000038830038 569808458 /nfs/dbraw/zinc/80/84/58/569808458.db2.gz UCBXDQDGFJZHPU-UHFFFAOYSA-N 1 1 465.520 3.224 40 0 JGABMO O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@@H]12)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000103866169 569838745 /nfs/dbraw/zinc/83/87/45/569838745.db2.gz QRLCATAVPBJZDI-SRYPRDQNSA-N 1 1 465.635 3.291 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O ZINC000216252139 569877968 /nfs/dbraw/zinc/87/79/68/569877968.db2.gz MNGKNULOENUXKF-UHFFFAOYSA-N 1 1 491.411 3.334 40 0 JGABMO CCOc1ccc(N([C@H](C)C(=O)NCc2ccc(-n3cc[nH+]c3C)cc2)S(C)(=O)=O)cc1 ZINC000216467723 569878971 /nfs/dbraw/zinc/87/89/71/569878971.db2.gz NFSJBVGGSTVXFF-QGZVFWFLSA-N 1 1 456.568 3.050 40 0 JGABMO COC(=O)CSc1nnc(NC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)s1 ZINC000223152271 569901319 /nfs/dbraw/zinc/90/13/19/569901319.db2.gz HIAUSZXUAMYAFP-UHFFFAOYSA-N 1 1 458.968 3.446 40 0 JGABMO Cc1cccc(N(CCCC(=O)NCCC[N@H+]2CCc3ccccc3C2)S(C)(=O)=O)c1C ZINC000223168432 569901855 /nfs/dbraw/zinc/90/18/55/569901855.db2.gz ZXCOJYBKSPAQAO-UHFFFAOYSA-N 1 1 457.640 3.414 40 0 JGABMO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1CCCN1CCOCC1 ZINC000223220733 569903923 /nfs/dbraw/zinc/90/39/23/569903923.db2.gz YRAYMVBVFZSQPQ-RPBOFIJWSA-N 1 1 484.714 3.146 40 0 JGABMO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3F)CC2)cc1 ZINC000224272799 569938808 /nfs/dbraw/zinc/93/88/08/569938808.db2.gz CLWIAGMTUMGGAU-UHFFFAOYSA-N 1 1 498.020 3.137 40 0 JGABMO CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1-n1cc[nH+]c1C ZINC000224275050 569938897 /nfs/dbraw/zinc/93/88/97/569938897.db2.gz UFCVHBNRZHFHBA-JOCHJYFZSA-N 1 1 456.568 3.050 40 0 JGABMO O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000224543851 569947803 /nfs/dbraw/zinc/94/78/03/569947803.db2.gz LKXJBTOGHGGQPQ-UHFFFAOYSA-N 1 1 497.592 3.170 40 0 JGABMO Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1S(=O)(=O)N1CCCCCC1 ZINC000224560190 569948450 /nfs/dbraw/zinc/94/84/50/569948450.db2.gz YKGLXFYTVDOUDL-UHFFFAOYSA-N 1 1 485.650 3.322 40 0 JGABMO Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)S(C)(=O)=O ZINC000224560840 569948500 /nfs/dbraw/zinc/94/85/00/569948500.db2.gz DRPHLZUVPDUZOF-UHFFFAOYSA-N 1 1 494.057 3.343 40 0 JGABMO C[C@H](C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000224577822 569949255 /nfs/dbraw/zinc/94/92/55/569949255.db2.gz YXLKDPKXXPFHKH-QGZVFWFLSA-N 1 1 499.555 3.009 40 0 JGABMO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000224580850 569949436 /nfs/dbraw/zinc/94/94/36/569949436.db2.gz MRWMTKBRNLAXLU-QFIPXVFZSA-N 1 1 498.020 3.172 40 0 JGABMO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000224728157 569955042 /nfs/dbraw/zinc/95/50/42/569955042.db2.gz NJHBQTIJHQXBFD-UHFFFAOYSA-N 1 1 492.041 3.277 40 0 JGABMO CN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)cc1)S(=O)(=O)c1cccs1 ZINC000224732244 569955205 /nfs/dbraw/zinc/95/52/05/569955205.db2.gz IRCZZRQOUULURK-UHFFFAOYSA-N 1 1 485.631 3.335 40 0 JGABMO C[C@@H](C(=O)NCc1cccc(C[NH+]2CCOCC2)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000224744862 569955690 /nfs/dbraw/zinc/95/56/90/569955690.db2.gz YLPAITBWNOOYHD-KRWDZBQOSA-N 1 1 499.555 3.009 40 0 JGABMO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCOCC2)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000224747826 569955892 /nfs/dbraw/zinc/95/58/92/569955892.db2.gz HJRFWAWKTQPTCD-JOCHJYFZSA-N 1 1 498.020 3.172 40 0 JGABMO O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCOCC1 ZINC000408629993 569981997 /nfs/dbraw/zinc/98/19/97/569981997.db2.gz LUOXHFALMMCLPN-UHFFFAOYSA-N 1 1 486.421 3.027 40 0 JGABMO Cc1cc(C)cc(N(CCCC(=O)NCCC[N@H+]2CCc3ccccc3C2)S(C)(=O)=O)c1 ZINC000225325910 569990445 /nfs/dbraw/zinc/99/04/45/569990445.db2.gz PHBDGVOOHLRAFQ-UHFFFAOYSA-N 1 1 457.640 3.414 40 0 JGABMO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000225444242 569997083 /nfs/dbraw/zinc/99/70/83/569997083.db2.gz GAZFBQLSIJJYIX-QGZVFWFLSA-N 1 1 451.618 3.032 40 0 JGABMO CC[C@@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000225444242 569997084 /nfs/dbraw/zinc/99/70/84/569997084.db2.gz GAZFBQLSIJJYIX-QGZVFWFLSA-N 1 1 451.618 3.032 40 0 JGABMO COc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCOCC4)cc3)CCOCC2)cc1 ZINC000225584516 570007711 /nfs/dbraw/zinc/00/77/11/570007711.db2.gz JHPXVZRHCQHXSS-UHFFFAOYSA-N 1 1 454.567 3.483 40 0 JGABMO Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000225928786 570028173 /nfs/dbraw/zinc/02/81/73/570028173.db2.gz QXSDNTBUTBWDPC-UHFFFAOYSA-N 1 1 460.987 3.354 40 0 JGABMO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CC[N@H+]4CCC[C@H]4C3)cc2c1 ZINC000253616938 570105112 /nfs/dbraw/zinc/10/51/12/570105112.db2.gz VTVZYZKXLPNBMT-WIOPSUGQSA-N 1 1 469.593 3.407 40 0 JGABMO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5 ZINC000257137490 570107264 /nfs/dbraw/zinc/10/72/64/570107264.db2.gz XGZZHZMWIXFATA-UTJQVFELSA-N 1 1 476.573 3.090 40 0 in-vitro JGABMO C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)c1ccncn1 ZINC000257204394 570109089 /nfs/dbraw/zinc/10/90/89/570109089.db2.gz AUJMTGWMBSPSSZ-LUKWVAJMSA-N 1 1 486.494 3.307 40 0 JGABMO C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3ccc4cc[nH]c4c3)CCO2)CC1 ZINC000257206410 570109878 /nfs/dbraw/zinc/10/98/78/570109878.db2.gz BDGVUJYBEGNWHZ-HHHXNRCGSA-N 1 1 480.584 3.121 40 0 JGABMO CCn1c(=O)oc2cc(NC(=O)C[N@@H+]3CC[C@H]4[C@@H]3CCCC(=O)N4Cc3ccc(F)cc3)ccc21 ZINC000257212208 570111808 /nfs/dbraw/zinc/11/18/08/570111808.db2.gz CCJIYGIDQDUSJR-SFTDATJTSA-N 1 1 480.540 3.348 40 0 JGABMO CCn1c(=O)oc2cc(NC(=O)C[N@H+]3CC[C@H]4[C@@H]3CCCC(=O)N4Cc3ccc(F)cc3)ccc21 ZINC000257212208 570111809 /nfs/dbraw/zinc/11/18/09/570111809.db2.gz CCJIYGIDQDUSJR-SFTDATJTSA-N 1 1 480.540 3.348 40 0 JGABMO C[NH+]1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3cc(F)ccc3F)CC2)CC1 ZINC000257219427 570114066 /nfs/dbraw/zinc/11/40/66/570114066.db2.gz DGTAJVAAXSIHBK-UHFFFAOYSA-N 1 1 471.548 3.430 40 0 JGABMO Cc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)cc1F ZINC000257223525 570115131 /nfs/dbraw/zinc/11/51/31/570115131.db2.gz DXTIJWACKCSLBO-RDPSFJRHSA-N 1 1 471.548 3.347 40 0 JGABMO CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)[N@H+]2CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000257236435 570119084 /nfs/dbraw/zinc/11/90/84/570119084.db2.gz HCERFJVPASHQGF-SDUSCBPUSA-N 1 1 475.593 3.271 40 0 JGABMO COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2ccc(CNC(=O)c3cccnc3)cc2)cc1 ZINC000257237122 570119152 /nfs/dbraw/zinc/11/91/52/570119152.db2.gz HFHGXWKELXJKHI-CLJLJLNGSA-N 1 1 472.589 3.024 40 0 JGABMO CC(=O)N[C@]12C[N@H+](CC(=O)Nc3cccc(C)c3C)[C@H](c3ccccc3)[C@H]1CCN(C(C)=O)C2 ZINC000257242296 570120795 /nfs/dbraw/zinc/12/07/95/570120795.db2.gz IBVCOPWALVBJED-XSBVVTFOSA-N 1 1 462.594 3.042 40 0 JGABMO CC(=O)N[C@]12C[N@@H+](CC(=O)Nc3cccc(C)c3C)[C@H](c3ccccc3)[C@H]1CCN(C(C)=O)C2 ZINC000257242296 570120796 /nfs/dbraw/zinc/12/07/96/570120796.db2.gz IBVCOPWALVBJED-XSBVVTFOSA-N 1 1 462.594 3.042 40 0 JGABMO O=C(c1ccc(OCCN2CCOCC2)cc1)N1CCC[C@H]1c1nnc(Cc2ccc(F)cc2)[nH]1 ZINC000257244482 570121281 /nfs/dbraw/zinc/12/12/81/570121281.db2.gz ILNQEAOKAOESAJ-QHCPKHFHSA-N 1 1 479.556 3.223 40 0 JGABMO O=C(c1ccc(OCCN2CCOCC2)cc1)N1CCC[C@H]1c1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000257244482 570121282 /nfs/dbraw/zinc/12/12/82/570121282.db2.gz ILNQEAOKAOESAJ-QHCPKHFHSA-N 1 1 479.556 3.223 40 0 JGABMO CC(=O)Nc1ccc(NC(=O)C[N@@H+]2CCN(C(C)=O)C[C@@H](Cc3cccc4cccnc43)C2)cc1 ZINC000257247149 570122221 /nfs/dbraw/zinc/12/22/21/570122221.db2.gz IXSBUXVVACYJNA-NRFANRHFSA-N 1 1 473.577 3.155 40 0 JGABMO CC(=O)Nc1ccc(NC(=O)C[N@H+]2CCN(C(C)=O)C[C@@H](Cc3cccc4cccnc43)C2)cc1 ZINC000257247149 570122223 /nfs/dbraw/zinc/12/22/23/570122223.db2.gz IXSBUXVVACYJNA-NRFANRHFSA-N 1 1 473.577 3.155 40 0 JGABMO CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@@H+](CCCc3ccccc3)CCO2)CC1 ZINC000257260057 570126361 /nfs/dbraw/zinc/12/63/61/570126361.db2.gz LBDUYJWMNNSMPP-MHZLTWQESA-N 1 1 469.601 3.072 40 0 JGABMO Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(C[C@H]3CCN(C(=O)c4cccc(Cl)c4)C3)n2)n[nH]1 ZINC000257263913 570127590 /nfs/dbraw/zinc/12/75/90/570127590.db2.gz LRZLHDKWUZKHGA-GOSISDBHSA-N 1 1 495.031 3.362 40 0 JGABMO Cc1nc2cc(NC(=O)CN3CC[N@@H+](Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)ccc2n1C ZINC000257265729 570128248 /nfs/dbraw/zinc/12/82/48/570128248.db2.gz MAAWOBHWPGAXOW-HSZRJFAPSA-N 1 1 483.620 3.287 40 0 JGABMO COc1ccc(NC(C)=O)c(NC(=O)C[N@@H+]2C[C@H]3[C@@H](C2)CCC[C@@H]3Cc2cc(C)ncn2)c1 ZINC000257270748 570129857 /nfs/dbraw/zinc/12/98/57/570129857.db2.gz MVNFMZUZLFTVGU-WOIUINJBSA-N 1 1 451.571 3.281 40 0 JGABMO Cc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CC[NH+](C)CC3)C2)on1 ZINC000257290809 570135663 /nfs/dbraw/zinc/13/56/63/570135663.db2.gz QEKGFQZCXXYTHX-XMMPIXPASA-N 1 1 474.989 3.102 40 0 JGABMO CC(=O)N1CC[C@@H]2[C@@H](C1)CCCC[N@H+]2Cc1cc(OCc2ccccc2)ccc1OCC(N)=O ZINC000257293059 570136329 /nfs/dbraw/zinc/13/63/29/570136329.db2.gz QNYKIFFLVUNDKN-RCZVLFRGSA-N 1 1 465.594 3.353 40 0 JGABMO CC(C)N1CCCC[C@@](C)(C2CC[NH+](CC(=O)NCCc3nc4ccccc4[nH]3)CC2)C1=O ZINC000257295791 570137194 /nfs/dbraw/zinc/13/71/94/570137194.db2.gz QZWKNGJQDPFXNE-SANMLTNESA-N 1 1 453.631 3.361 40 0 JGABMO COc1ccc(NC(C)=O)cc1CNC(=O)CN1CC[N@H+](C)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000257298464 570137897 /nfs/dbraw/zinc/13/78/97/570137897.db2.gz RLTFYMOJLHPZID-OAQYLSRUSA-N 1 1 478.515 3.277 40 0 JGABMO COc1ccc(NC(C)=O)cc1CNC(=O)CN1CC[N@@H+](C)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000257298464 570137898 /nfs/dbraw/zinc/13/78/98/570137898.db2.gz RLTFYMOJLHPZID-OAQYLSRUSA-N 1 1 478.515 3.277 40 0 JGABMO C[NH+]1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)Cc3cccc(F)c3)CC2)CC1 ZINC000257311730 570142010 /nfs/dbraw/zinc/14/20/10/570142010.db2.gz UKTYOAPLGTYDJF-UHFFFAOYSA-N 1 1 467.585 3.220 40 0 JGABMO Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CC[N@H+]3CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1 ZINC000257318898 570144054 /nfs/dbraw/zinc/14/40/54/570144054.db2.gz VPWSMICTMLLTGX-BJKOFHAPSA-N 1 1 489.620 3.170 40 0 JGABMO Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CC[N@@H+]3CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1 ZINC000257318898 570144055 /nfs/dbraw/zinc/14/40/55/570144055.db2.gz VPWSMICTMLLTGX-BJKOFHAPSA-N 1 1 489.620 3.170 40 0 JGABMO Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(C[C@H]3CCCN(C(=O)C4CCCCC4)C3)n2)n[nH]1 ZINC000257319644 570144399 /nfs/dbraw/zinc/14/43/99/570144399.db2.gz VTLOGKQHPNCQNW-HXUWFJFHSA-N 1 1 480.661 3.365 40 0 JGABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)Nc2c(C)nn(C)c2C)c1 ZINC000257327827 570146917 /nfs/dbraw/zinc/14/69/17/570146917.db2.gz XCXCUQKWJSWRHP-WATLYSKOSA-N 1 1 453.587 3.249 40 0 JGABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@H+]2CC(=O)Nc2c(C)nn(C)c2C)c1 ZINC000257327827 570146918 /nfs/dbraw/zinc/14/69/18/570146918.db2.gz XCXCUQKWJSWRHP-WATLYSKOSA-N 1 1 453.587 3.249 40 0 JGABMO CCc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)CC2)on1 ZINC000257334770 570148971 /nfs/dbraw/zinc/14/89/71/570148971.db2.gz YHIHHTWRCNHRKF-UHFFFAOYSA-N 1 1 489.016 3.356 40 0 JGABMO Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1 ZINC000001224202 194075549 /nfs/dbraw/zinc/07/55/49/194075549.db2.gz SALVIVVBTNCPPO-UHFFFAOYSA-N 1 1 454.596 3.029 40 0 JGABMO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000001326006 194087064 /nfs/dbraw/zinc/08/70/64/194087064.db2.gz HFVFERHFAYPVFZ-UNMCSNQZSA-N 1 1 494.596 3.361 40 0 JGABMO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000001326006 194087067 /nfs/dbraw/zinc/08/70/67/194087067.db2.gz HFVFERHFAYPVFZ-UNMCSNQZSA-N 1 1 494.596 3.361 40 0 JGABMO O=C(CNC[C@@H]1CCCO1)Cc1ccc(Oc2ccc(NC(=O)C[NH2+]C[C@H]3CCCO3)cc2)cc1 ZINC000096305845 130055616 /nfs/dbraw/zinc/05/56/16/130055616.db2.gz BXXBINRTRSALLH-IZZNHLLZSA-N 1 1 481.593 3.066 40 0 JGABMO COc1c(O)c2c(cc1Oc1nnnn1-c1ccccc1)C[C@H]1[C@H]3CCC(=O)C[C@@]23CC[N@H+]1C ZINC000096316435 130059154 /nfs/dbraw/zinc/05/91/54/130059154.db2.gz NBRNLOSSJPLINM-HHJKRLRDSA-N 1 1 461.522 3.036 40 0 biogenic,in-vitro JGABMO CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(N4CC[NH+](C)CC4)nc3)no2)cc1 ZINC000049155154 519716288 /nfs/dbraw/zinc/71/62/88/519716288.db2.gz HLCURDYVDGAWOO-QFIPXVFZSA-N 1 1 461.570 3.179 40 0 biogenic,in-vitro JGABMO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[NH+]1CCCCCC1 ZINC000006149222 521372485 /nfs/dbraw/zinc/37/24/85/521372485.db2.gz HRIGHDNLMUDKHU-OAQYLSRUSA-N 1 1 452.559 3.396 40 0 JGABMO C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)C1 ZINC000044845923 525383921 /nfs/dbraw/zinc/38/39/21/525383921.db2.gz AIOYRVPMIDUZJK-HDICACEKSA-N 1 1 459.587 3.486 40 0 JGABMO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@]32C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000009012332 554864459 /nfs/dbraw/zinc/86/44/59/554864459.db2.gz YKXRKFZTQYQNBK-PUFAWVJESA-N 1 1 479.920 3.005 40 0 JGABMO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@]32C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000009012332 554864461 /nfs/dbraw/zinc/86/44/61/554864461.db2.gz YKXRKFZTQYQNBK-PUFAWVJESA-N 1 1 479.920 3.005 40 0 JGABMO CC[C@H](c1nnnn1C(C)(C)C)N(CCC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494610 555405326 /nfs/dbraw/zinc/40/53/26/555405326.db2.gz GXULZQPIMGRFNQ-HSZRJFAPSA-N 1 1 481.645 3.254 40 0 JGABMO CC[C@@H](c1nnnn1C(C)(C)C)N(CCC[NH+]1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494612 555405583 /nfs/dbraw/zinc/40/55/83/555405583.db2.gz GXULZQPIMGRFNQ-QHCPKHFHSA-N 1 1 481.645 3.254 40 0 JGABMO COc1cc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC ZINC000013570904 555509185 /nfs/dbraw/zinc/50/91/85/555509185.db2.gz COKPKVYRQMQBKF-UHFFFAOYSA-N 1 1 498.555 3.441 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 ZINC000020039911 555613074 /nfs/dbraw/zinc/61/30/74/555613074.db2.gz KHRBGXSSWNSKMP-UHFFFAOYSA-N 1 1 477.384 3.026 40 0 JGABMO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CC[N@H+]4CCC[C@@H]4C3)cc2c1 ZINC000020082377 555630868 /nfs/dbraw/zinc/63/08/68/555630868.db2.gz XNXAZYSOQWRUJH-ZJSXRUAMSA-N 1 1 461.614 3.452 40 0 JGABMO COc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccccc3OC)c(=O)[nH]c2c1 ZINC000020109222 555644946 /nfs/dbraw/zinc/64/49/46/555644946.db2.gz NHKSYAREEYGSAT-UHFFFAOYSA-N 1 1 480.565 3.302 40 0 JGABMO CC[C@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1ccc(OC)c(I)c1 ZINC000010544221 555726059 /nfs/dbraw/zinc/72/60/59/555726059.db2.gz MELGVMYJWXRGQD-AWEZNQCLSA-N 1 1 466.385 3.233 40 0 JGABMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1 ZINC000014271855 555767999 /nfs/dbraw/zinc/76/79/99/555767999.db2.gz SEKIABGEFSAPTK-UHFFFAOYSA-N 1 1 460.987 3.380 40 0 JGABMO 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RLTFYMOJLHPZID-NRFANRHFSA-N 1 1 478.515 3.277 40 0 JGABMO COc1ccc(NC(C)=O)cc1CNC(=O)CN1CC[N@@H+](C)[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000257298463 570137904 /nfs/dbraw/zinc/13/79/04/570137904.db2.gz RLTFYMOJLHPZID-NRFANRHFSA-N 1 1 478.515 3.277 40 0 JGABMO C[N@@H+]1CCO[C@](Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3cncc4ccccc43)C2)C1 ZINC000257300321 570138533 /nfs/dbraw/zinc/13/85/33/570138533.db2.gz RTVGJGHUXCOOPK-LXFBAYGMSA-N 1 1 459.590 3.196 40 0 JGABMO C[N@H+]1CCO[C@](Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3cncc4ccccc43)C2)C1 ZINC000257300321 570138534 /nfs/dbraw/zinc/13/85/34/570138534.db2.gz RTVGJGHUXCOOPK-LXFBAYGMSA-N 1 1 459.590 3.196 40 0 JGABMO CC(=O)Nc1ccc(NC(=O)C[N@@H+]2CC[C@H]3[C@@H]2CCCC(=O)N3Cc2ccc(F)cc2)cc1 ZINC000257301912 570139045 /nfs/dbraw/zinc/13/90/45/570139045.db2.gz SAMRRMKGNJJMKS-GOTSBHOMSA-N 1 1 452.530 3.378 40 0 JGABMO CC(=O)Nc1ccc(NC(=O)C[N@H+]2CC[C@H]3[C@@H]2CCCC(=O)N3Cc2ccc(F)cc2)cc1 ZINC000257301912 570139047 /nfs/dbraw/zinc/13/90/47/570139047.db2.gz SAMRRMKGNJJMKS-GOTSBHOMSA-N 1 1 452.530 3.378 40 0 JGABMO CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCC[N@H+](CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3C[C@@H]21 ZINC000257305411 570139962 /nfs/dbraw/zinc/13/99/62/570139962.db2.gz SPWNTRAMCHFHKB-OHQXTMKLSA-N 1 1 477.561 3.459 40 0 JGABMO CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCC[N@@H+](CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3C[C@@H]21 ZINC000257305411 570139963 /nfs/dbraw/zinc/13/99/63/570139963.db2.gz SPWNTRAMCHFHKB-OHQXTMKLSA-N 1 1 477.561 3.459 40 0 JGABMO CCc1[nH+]ccn1CC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 ZINC000257309716 570141335 /nfs/dbraw/zinc/14/13/35/570141335.db2.gz UCCLCIRFJCTNOE-UHFFFAOYSA-N 1 1 489.016 3.036 40 0 JGABMO Cc1ccc(F)cc1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257311228 570141842 /nfs/dbraw/zinc/14/18/42/570141842.db2.gz UIMQZXDOJYFPJD-SANMLTNESA-N 1 1 473.564 3.087 40 0 JGABMO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3cnn(C)c3)C2)ccc1Cl ZINC000257313102 570142427 /nfs/dbraw/zinc/14/24/27/570142427.db2.gz URBCXRQTVSXEDU-XMMPIXPASA-N 1 1 461.006 3.292 40 0 JGABMO Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(C[C@@H]3CCCN(C(=O)C4CCCCC4)C3)n2)n[nH]1 ZINC000257319643 570144317 /nfs/dbraw/zinc/14/43/17/570144317.db2.gz VTLOGKQHPNCQNW-FQEVSTJZSA-N 1 1 480.661 3.365 40 0 JGABMO O=C(CN1CCC([C@H]2CCCCN2C(=O)C2CC[NH+](Cc3ccccn3)CC2)CC1)N1CCCC1 ZINC000257328079 570146906 /nfs/dbraw/zinc/14/69/06/570146906.db2.gz XEAJMWRRXWXFAT-AREMUKBSSA-N 1 1 481.685 3.009 40 0 JGABMO C[N@H+](Cc1cccc(CN2CCOCC2)c1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257330224 570147617 /nfs/dbraw/zinc/14/76/17/570147617.db2.gz XNLZRQBSOSVFEW-HXUWFJFHSA-N 1 1 462.516 3.380 40 0 JGABMO C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)Cc3cccc(Cl)c3)CC[C@@H]2Oc2ccccc2)CC1 ZINC000257331127 570147783 /nfs/dbraw/zinc/14/77/83/570147783.db2.gz XRMWRDYYQNAWJW-URXFXBBRSA-N 1 1 470.013 3.343 40 0 JGABMO Cc1nc(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)cs1 ZINC000257331657 570148139 /nfs/dbraw/zinc/14/81/39/570148139.db2.gz XTSLZBKNHZBUJR-AVRDEDQJSA-N 1 1 491.057 3.108 40 0 JGABMO C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)CCc3ccccc3F)CC[C@@H]2Oc2ccc(F)cc2)CC1 ZINC000257340318 570150578 /nfs/dbraw/zinc/15/05/78/570150578.db2.gz ZFMCCSOMYCJRIL-OFVILXPXSA-N 1 1 485.575 3.358 40 0 JGABMO O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408531147 570188000 /nfs/dbraw/zinc/18/80/00/570188000.db2.gz MJDOQYKLHIFLKA-UHFFFAOYSA-N 1 1 483.565 3.350 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1 ZINC000408557698 570198468 /nfs/dbraw/zinc/19/84/68/570198468.db2.gz OIROYOFOYVAEMB-UHFFFAOYSA-N 1 1 466.003 3.016 40 0 JGABMO O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408559100 570199546 /nfs/dbraw/zinc/19/95/46/570199546.db2.gz UHXWEOGQONTXKE-UHFFFAOYSA-N 1 1 492.041 3.238 40 0 JGABMO O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408560302 570200333 /nfs/dbraw/zinc/20/03/33/570200333.db2.gz YPFKOWCNXSQNNZ-UHFFFAOYSA-N 1 1 491.613 3.161 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000409322337 570201432 /nfs/dbraw/zinc/20/14/32/570201432.db2.gz KAVJSMRPOOCPCW-UHFFFAOYSA-N 1 1 480.428 3.117 40 0 JGABMO CC[NH+]1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)CC1 ZINC000408590737 570209080 /nfs/dbraw/zinc/20/90/80/570209080.db2.gz KSOLLVDEHKQWTQ-UHFFFAOYSA-N 1 1 478.014 3.024 40 0 JGABMO C[NH+](C)CC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1 ZINC000005413339 524044807 /nfs/dbraw/zinc/04/48/07/524044807.db2.gz ANKOJESNMBCWQE-WMZHIEFXSA-N 1 1 470.573 3.275 40 0 biogenic,in-vitro JGABMO COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(-n2cc[nH+]c2C)cc1)S(C)(=O)=O ZINC000044904618 524216003 /nfs/dbraw/zinc/21/60/03/524216003.db2.gz XTUPPDQDVBJROE-HNNXBMFYSA-N 1 1 476.986 3.314 40 0 JGABMO COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(Cn2cc[nH+]c2C)cc1 ZINC000044939300 525023176 /nfs/dbraw/zinc/02/31/76/525023176.db2.gz XNOLQUQPIAXYEE-UHFFFAOYSA-N 1 1 454.552 3.285 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 ZINC000020457740 527369168 /nfs/dbraw/zinc/36/91/68/527369168.db2.gz MNEVTWPPMJNGHW-UHFFFAOYSA-N 1 1 450.923 3.056 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 ZINC000044949921 527369620 /nfs/dbraw/zinc/36/96/20/527369620.db2.gz JSNZFNMVZXILRX-UHFFFAOYSA-N 1 1 466.607 3.347 40 0 JGABMO Cc1cc(C)c2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1 ZINC000000874803 553811674 /nfs/dbraw/zinc/81/16/74/553811674.db2.gz AQPCMBRNYMCFAB-UHFFFAOYSA-N 1 1 468.623 3.337 40 0 JGABMO COc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccccc3)cc2c1 ZINC000000880038 553816727 /nfs/dbraw/zinc/81/67/27/553816727.db2.gz FCAVDWHQABBXRS-UHFFFAOYSA-N 1 1 480.634 3.136 40 0 JGABMO O=c1[nH]c2cc3c(cc2cc1CN(CCC[NH+]1CCOCC1)C(=S)Nc1ccccc1)OCCO3 ZINC000000891232 553828613 /nfs/dbraw/zinc/82/86/13/553828613.db2.gz RTKPHICVPPKSGW-UHFFFAOYSA-N 1 1 494.617 3.221 40 0 JGABMO COc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)cc1 ZINC000009348584 555115001 /nfs/dbraw/zinc/11/50/01/555115001.db2.gz XHZAAVNLHZCGDE-PLOUGOBLSA-N 1 1 451.910 3.088 40 0 JGABMO COc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[N@H+]4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)cc1 ZINC000009348584 555115003 /nfs/dbraw/zinc/11/50/03/555115003.db2.gz XHZAAVNLHZCGDE-PLOUGOBLSA-N 1 1 451.910 3.088 40 0 JGABMO Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCC[NH+]4CCOCC4)cc3N2)cc1 ZINC000013387908 555393854 /nfs/dbraw/zinc/39/38/54/555393854.db2.gz ONWNEDODHXKQRL-HKUYNNGSSA-N 1 1 451.493 3.304 40 0 JGABMO Cc1cc2cc(C[N@@H+](CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498951 555426293 /nfs/dbraw/zinc/42/62/93/555426293.db2.gz UUAHOEPVSWLJQI-QHCPKHFHSA-N 1 1 464.570 3.354 40 0 JGABMO Cc1cc2cc(C[N@H+](CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498951 555426294 /nfs/dbraw/zinc/42/62/94/555426294.db2.gz UUAHOEPVSWLJQI-QHCPKHFHSA-N 1 1 464.570 3.354 40 0 JGABMO CCOc1cc(NC(=S)NCCC[NH+]2CCOCC2)c(OCC)cc1NC(=O)C(C)C ZINC000020081291 555630270 /nfs/dbraw/zinc/63/02/70/555630270.db2.gz UKWWPAGFDMSJFR-UHFFFAOYSA-N 1 1 452.621 3.087 40 0 JGABMO O=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020107321 555640951 /nfs/dbraw/zinc/64/09/51/555640951.db2.gz FOUOFADVGMLDLT-VWLOTQADSA-N 1 1 469.651 3.005 40 0 JGABMO Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CC[NH+](C)CC2)Cc2ccc(Cl)cc2)c(C)c1 ZINC000014414646 555813586 /nfs/dbraw/zinc/81/35/86/555813586.db2.gz MSFHCQCWPJCTQC-UHFFFAOYSA-N 1 1 464.031 3.230 40 0 JGABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCN(C)CC2)c2ccc(C(C)C)cc2)cc1 ZINC000022829514 555955771 /nfs/dbraw/zinc/95/57/71/555955771.db2.gz PFWPSSCZLCUEEF-UHFFFAOYSA-N 1 1 486.682 3.067 40 0 JGABMO COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccccc3)CC2)c(OC)c1 ZINC000022928713 555980072 /nfs/dbraw/zinc/98/00/72/555980072.db2.gz XCMAIMKOFAHXNF-QHCPKHFHSA-N 1 1 450.587 3.353 40 0 JGABMO COc1cccc([C@@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccccc3)CC2)c1OC ZINC000022928739 555980207 /nfs/dbraw/zinc/98/02/07/555980207.db2.gz USWPNYPGGOUJOC-QFIPXVFZSA-N 1 1 450.587 3.353 40 0 JGABMO Clc1ccccc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022929058 555980896 /nfs/dbraw/zinc/98/08/96/555980896.db2.gz PJJGVADZDCPPLD-OFNKIYASSA-N 1 1 452.990 3.413 40 0 JGABMO COc1ccccc1N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CN3CCCCC3)on2)CC1 ZINC000012482457 555985766 /nfs/dbraw/zinc/98/57/66/555985766.db2.gz MYKOAXNQNJBWQU-GOTSBHOMSA-N 1 1 495.668 3.176 40 0 biogenic,in-vitro JGABMO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000016000541 556105256 /nfs/dbraw/zinc/10/52/56/556105256.db2.gz JPXBQLTVTVRGNQ-XTGARRHESA-N 1 1 493.585 3.200 40 0 JGABMO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000016000541 556105258 /nfs/dbraw/zinc/10/52/58/556105258.db2.gz JPXBQLTVTVRGNQ-XTGARRHESA-N 1 1 493.585 3.200 40 0 JGABMO CN(C)S(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000028207316 556317995 /nfs/dbraw/zinc/31/79/95/556317995.db2.gz MZSPYXLAMWQTAC-UHFFFAOYSA-N 1 1 493.629 3.250 40 0 JGABMO CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CC[NH+](C)CC3)C[C@H]2C(C)C)cc1 ZINC000030880814 556386364 /nfs/dbraw/zinc/38/63/64/556386364.db2.gz GIIBHMJWYACPMO-LSQMVHIFSA-N 1 1 468.642 3.394 40 0 biogenic,in-vitro JGABMO Cc1cc(C)c2[nH]c(=O)c(CN(C(=S)NCCC[NH+]3CCOCC3)C3CCCC3)cc2c1 ZINC000019823294 556393394 /nfs/dbraw/zinc/39/33/94/556393394.db2.gz ZBENQPJPPMDLDF-UHFFFAOYSA-N 1 1 456.656 3.486 40 0 JGABMO Cc1ccc2cc(CN(Cc3cccnc3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1C ZINC000019823394 556393831 /nfs/dbraw/zinc/39/38/31/556393831.db2.gz TUCUMOUCDFSYFL-UHFFFAOYSA-N 1 1 479.650 3.139 40 0 JGABMO Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1C ZINC000019823389 556393848 /nfs/dbraw/zinc/39/38/48/556393848.db2.gz PXAVOLRGUSFVSB-UHFFFAOYSA-N 1 1 468.623 3.337 40 0 JGABMO O=C(NCCC[N@H+]1CCc2ccccc2C1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000032400898 556435008 /nfs/dbraw/zinc/43/50/08/556435008.db2.gz AQJDKTWQCOOZOR-NRFANRHFSA-N 1 1 476.042 3.305 40 0 JGABMO CC(C)(C)c1ccc(CN(CCC[NH+]2CCOCC2)C(=O)CN2c3ccccc3OCC2=O)cc1 ZINC000035313832 569680446 /nfs/dbraw/zinc/68/04/46/569680446.db2.gz XQLJBBRHTLSALS-UHFFFAOYSA-N 1 1 479.621 3.461 40 0 JGABMO Fc1ccccc1[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000096901052 569743619 /nfs/dbraw/zinc/74/36/19/569743619.db2.gz NPFJSHWFQCKVOT-SANMLTNESA-N 1 1 486.551 3.496 40 0 JGABMO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000101076023 569781521 /nfs/dbraw/zinc/78/15/21/569781521.db2.gz QXJCLJRQEOEYMA-PLOUGOBLSA-N 1 1 480.362 3.497 40 0 JGABMO O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000103519127 569835774 /nfs/dbraw/zinc/83/57/74/569835774.db2.gz ZFNSHVXPQDLQOY-QSNWEANLSA-N 1 1 459.399 3.276 40 0 JGABMO 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CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1-n1cc[nH+]c1C ZINC000224275103 569938859 /nfs/dbraw/zinc/93/88/59/569938859.db2.gz UFCVHBNRZHFHBA-QFIPXVFZSA-N 1 1 456.568 3.050 40 0 JGABMO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224580533 569949398 /nfs/dbraw/zinc/94/93/98/569949398.db2.gz RNPMERDGCNJSGB-HSZRJFAPSA-N 1 1 494.057 3.342 40 0 JGABMO Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)S(C)(=O)=O ZINC000224582184 569949455 /nfs/dbraw/zinc/94/94/55/569949455.db2.gz SRSWQYGSLUXRBR-UHFFFAOYSA-N 1 1 494.057 3.343 40 0 JGABMO CSc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1NC(=O)C(C)C ZINC000224588649 569949707 /nfs/dbraw/zinc/94/97/07/569949707.db2.gz GZBCDRDVIRVVKK-UHFFFAOYSA-N 1 1 477.652 3.314 40 0 JGABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C[NH+]3CCOCC3)c2)c2ccccc2)cc1 ZINC000224710934 569954438 /nfs/dbraw/zinc/95/44/38/569954438.db2.gz UBCATRALERHONO-UHFFFAOYSA-N 1 1 493.629 3.339 40 0 JGABMO 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/nfs/dbraw/zinc/15/02/61/570150261.db2.gz ZCAARYYOEUIDQX-HXUWFJFHSA-N 1 1 492.542 3.259 40 0 JGABMO C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)c3cccc(Cl)c3)CC[C@@H]2Oc2ccccc2)CC1 ZINC000257344554 570151685 /nfs/dbraw/zinc/15/16/85/570151685.db2.gz ZXUAKDHPDHFVJE-REWPJTCUSA-N 1 1 455.986 3.414 40 0 JGABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C)CC2)c2cccc(Cl)c2Cl)cc1 ZINC000408545869 570193153 /nfs/dbraw/zinc/19/31/53/570193153.db2.gz AYQNJDLINXQASA-UHFFFAOYSA-N 1 1 456.395 3.271 40 0 JGABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](C)CC1)c1ccc(Cl)c(Cl)c1 ZINC000408593114 570209657 /nfs/dbraw/zinc/20/96/57/570209657.db2.gz MMFOVFYEHGBGQS-UHFFFAOYSA-N 1 1 486.421 3.280 40 0 JGABMO CC[N@H+]1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NCc1ccccc1 ZINC000001342174 194098670 /nfs/dbraw/zinc/09/86/70/194098670.db2.gz LPHSMMRWZULUOF-QFIPXVFZSA-N 1 1 476.577 3.495 40 0 JGABMO O=C(CNC[C@H]1CCCO1)Cc1ccc(Oc2ccc(NC(=O)C[NH2+]C[C@H]3CCCO3)cc2)cc1 ZINC000096305846 130055593 /nfs/dbraw/zinc/05/55/93/130055593.db2.gz BXXBINRTRSALLH-CLJLJLNGSA-N 1 1 481.593 3.066 40 0 JGABMO CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)[NH+]1CCCCCC1 ZINC000006149508 521373875 /nfs/dbraw/zinc/37/38/75/521373875.db2.gz HRIGHDNLMUDKHU-NRFANRHFSA-N 1 1 452.559 3.396 40 0 JGABMO C[N@@H+](CCc1ccccn1)[C@H]1[C@@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)O[C@@H](CO)[C@H]1O ZINC000020464719 522964984 /nfs/dbraw/zinc/96/49/84/522964984.db2.gz ARDFLTNFCDYTIN-WXIAYYLYSA-N 1 1 497.586 3.026 40 0 biogenic,in-vitro JGABMO COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccccc1-n1cc[nH+]c1C)S(C)(=O)=O ZINC000020483499 524216861 /nfs/dbraw/zinc/21/68/61/524216861.db2.gz GSFGEGBIXFRPRJ-HNNXBMFYSA-N 1 1 476.986 3.314 40 0 JGABMO COc1ccc(N([C@@H](C)C(=O)NCc2ccc(-n3cc[nH+]c3C)cc2)S(C)(=O)=O)cc1Cl ZINC000044950093 524370757 /nfs/dbraw/zinc/37/07/57/524370757.db2.gz RUHGUIPXPOMDRV-HNNXBMFYSA-N 1 1 476.986 3.314 40 0 JGABMO COc1ccc(S(=O)(=O)NCc2ccccc2-n2cc[nH+]c2C)cc1I ZINC000044884249 525068278 /nfs/dbraw/zinc/06/82/78/525068278.db2.gz ODASBOVDOUISIQ-UHFFFAOYSA-N 1 1 483.331 3.272 40 0 JGABMO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016479800 526701187 /nfs/dbraw/zinc/70/11/87/526701187.db2.gz GWDHUSVWCODFDX-UHFFFAOYSA-N 1 1 463.603 3.222 40 0 JGABMO O=C(Nc1ccc(F)cc1)N(CCC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000019335490 527199752 /nfs/dbraw/zinc/19/97/52/527199752.db2.gz UYKUQPQBGBIASR-UHFFFAOYSA-N 1 1 482.512 3.152 40 0 JGABMO COc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000000880031 553816736 /nfs/dbraw/zinc/81/67/36/553816736.db2.gz GELWKAWXNGLADK-UHFFFAOYSA-N 1 1 496.633 3.467 40 0 JGABMO COc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=O)NC3CCCCC3)cc2c1 ZINC000000880505 553817436 /nfs/dbraw/zinc/81/74/36/553817436.db2.gz VHMXSIQFZBLEKL-UHFFFAOYSA-N 1 1 456.587 3.103 40 0 JGABMO COc1cc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC ZINC000000895485 553831866 /nfs/dbraw/zinc/83/18/66/553831866.db2.gz WUDSPFDTXALIAC-UHFFFAOYSA-N 1 1 496.633 3.467 40 0 JGABMO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002134177 554061188 /nfs/dbraw/zinc/06/11/88/554061188.db2.gz XUZQJTFOHGPVPY-OAGGEKHMSA-N 1 1 466.513 3.092 40 0 JGABMO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002134177 554061193 /nfs/dbraw/zinc/06/11/93/554061193.db2.gz XUZQJTFOHGPVPY-OAGGEKHMSA-N 1 1 466.513 3.092 40 0 JGABMO COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCC[NH+]4CCOCC4)c3N2)c1 ZINC000013425248 555399257 /nfs/dbraw/zinc/39/92/57/555399257.db2.gz ZMNIBSFMWQIIRB-MOPGFXCFSA-N 1 1 467.492 3.004 40 0 JGABMO Cc1ccc2cc(C[N@@H+](CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000013498572 555422056 /nfs/dbraw/zinc/42/20/56/555422056.db2.gz UJKNBNJQTIGSMD-DEOSSOPVSA-N 1 1 460.582 3.453 40 0 JGABMO Cc1ccc2cc(C[N@H+](CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000013498572 555422058 /nfs/dbraw/zinc/42/20/58/555422058.db2.gz UJKNBNJQTIGSMD-DEOSSOPVSA-N 1 1 460.582 3.453 40 0 JGABMO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013498819 555425042 /nfs/dbraw/zinc/42/50/42/555425042.db2.gz GFBSQVXZCUVJEX-DEOSSOPVSA-N 1 1 496.612 3.464 40 0 JGABMO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013501114 555447664 /nfs/dbraw/zinc/44/76/64/555447664.db2.gz ZPDRYLNMQLSPHV-HXUWFJFHSA-N 1 1 452.559 3.282 40 0 JGABMO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013501114 555447665 /nfs/dbraw/zinc/44/76/65/555447665.db2.gz ZPDRYLNMQLSPHV-HXUWFJFHSA-N 1 1 452.559 3.282 40 0 JGABMO CSc1ccc([C@H]2NC3=NCN(CCC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000013638208 555545839 /nfs/dbraw/zinc/54/58/39/555545839.db2.gz FBKGBPOGPHCENP-QHCPKHFHSA-N 1 1 477.638 3.024 40 0 JGABMO CSc1ccc([C@@H]2NC3=NCN(CCC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000013638205 555545883 /nfs/dbraw/zinc/54/58/83/555545883.db2.gz FBKGBPOGPHCENP-HSZRJFAPSA-N 1 1 477.638 3.024 40 0 JGABMO C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)C1 ZINC000019932773 555550304 /nfs/dbraw/zinc/55/03/04/555550304.db2.gz MFLDILZCJIPQDY-AOHZBQACSA-N 1 1 463.688 3.145 40 0 JGABMO O=c1[nH]c2cc3c(cc2cc1CN(CCC[NH+]1CCOCC1)C(=S)Nc1ccc(F)cc1)OCO3 ZINC000019940485 555558861 /nfs/dbraw/zinc/55/88/61/555558861.db2.gz UHVWGAVQSQVXDQ-UHFFFAOYSA-N 1 1 498.580 3.317 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 ZINC000020050886 555620031 /nfs/dbraw/zinc/62/00/31/555620031.db2.gz HAPMUGMRCKMTHL-UHFFFAOYSA-N 1 1 480.634 3.472 40 0 JGABMO CC[N@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000020098005 555632901 /nfs/dbraw/zinc/63/29/01/555632901.db2.gz WIALVCDQJPYQDS-DEOSSOPVSA-N 1 1 499.725 3.028 40 0 JGABMO C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)C1 ZINC000020106637 555640259 /nfs/dbraw/zinc/64/02/59/555640259.db2.gz PUMAVXZZBNJELP-KDURUIRLSA-N 1 1 470.079 3.366 40 0 JGABMO O=C(N[C@@H]1C[N@H+](Cc2ccc(CO)o2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1 ZINC000015671880 555929005 /nfs/dbraw/zinc/92/90/05/555929005.db2.gz OTFMLIIOKFRQCE-JWQCQUIFSA-N 1 1 450.535 3.106 40 0 biogenic,in-vitro JGABMO O=C(N[C@@H]1C[N@@H+](Cc2ccc(CO)o2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1 ZINC000015671880 555929007 /nfs/dbraw/zinc/92/90/07/555929007.db2.gz OTFMLIIOKFRQCE-JWQCQUIFSA-N 1 1 450.535 3.106 40 0 biogenic,in-vitro JGABMO Cc1cccc(C)c1OC[C@@H](O)C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000022914652 555969458 /nfs/dbraw/zinc/96/94/58/555969458.db2.gz XMCGFKWEPUEMIV-QHCPKHFHSA-N 1 1 487.600 3.110 40 0 JGABMO COc1cccc([C@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccccc3)CC2)c1OC ZINC000022928738 555980172 /nfs/dbraw/zinc/98/01/72/555980172.db2.gz USWPNYPGGOUJOC-JOCHJYFZSA-N 1 1 450.587 3.353 40 0 JGABMO CC[C@H](c1nnnn1CCOC)[N@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000013064219 556261432 /nfs/dbraw/zinc/26/14/32/556261432.db2.gz JDRUCIWGJOSHIE-XMMPIXPASA-N 1 1 476.581 3.366 40 0 JGABMO CC[C@H](c1nnnn1CCOC)[N@@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000013064219 556261436 /nfs/dbraw/zinc/26/14/36/556261436.db2.gz JDRUCIWGJOSHIE-XMMPIXPASA-N 1 1 476.581 3.366 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 ZINC000030756647 556373180 /nfs/dbraw/zinc/37/31/80/556373180.db2.gz MJQSPDWEGJFVBV-UHFFFAOYSA-N 1 1 480.634 3.472 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1 ZINC000030849450 556376866 /nfs/dbraw/zinc/37/68/66/556376866.db2.gz JZHLBGSMUUXFGH-UHFFFAOYSA-N 1 1 466.607 3.347 40 0 JGABMO Cc1cccc2cc(CN(Cc3ccccc3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c12 ZINC000019822678 556392583 /nfs/dbraw/zinc/39/25/83/556392583.db2.gz STQJXVAPMNIHDU-UHFFFAOYSA-N 1 1 464.635 3.436 40 0 JGABMO COc1c(O)c2c(cc1Oc1nnnn1-c1ccccc1)C[C@H]1[C@@H]3CCC(=O)C[C@@]23CC[N@H+]1C ZINC000253504901 560038262 /nfs/dbraw/zinc/03/82/62/560038262.db2.gz NBRNLOSSJPLINM-XHNVNVPESA-N 1 1 461.522 3.036 40 0 biogenic,in-vitro JGABMO CC[NH+]1CCN(C(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000113934794 569862335 /nfs/dbraw/zinc/86/23/35/569862335.db2.gz GBELTNCFTBEEFU-UHFFFAOYSA-N 1 1 450.004 3.316 40 0 JGABMO COc1ccc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3C)cc2)cc1C(=O)N1CCCCC1 ZINC000216408607 569878694 /nfs/dbraw/zinc/87/86/94/569878694.db2.gz ZEUIUYGKUYIAFK-UHFFFAOYSA-N 1 1 468.579 3.294 40 0 JGABMO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccccc1-n1cc[nH+]c1C ZINC000222922267 569894420 /nfs/dbraw/zinc/89/44/20/569894420.db2.gz GPBVVKLKNWQSKC-UHFFFAOYSA-N 1 1 482.606 3.223 40 0 JGABMO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223095747 569899332 /nfs/dbraw/zinc/89/93/32/569899332.db2.gz NKHAMGLBYKNWOD-MRXNPFEDSA-N 1 1 472.036 3.377 40 0 JGABMO CC[C@@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223095747 569899333 /nfs/dbraw/zinc/89/93/33/569899333.db2.gz NKHAMGLBYKNWOD-MRXNPFEDSA-N 1 1 472.036 3.377 40 0 JGABMO COc1ccc(N(CCCC(=O)NCc2ccc(-n3cc[nH+]c3C)cc2)S(C)(=O)=O)cc1 ZINC000223940471 569927855 /nfs/dbraw/zinc/92/78/55/569927855.db2.gz JTJDBMCITFEBTR-UHFFFAOYSA-N 1 1 456.568 3.052 40 0 JGABMO CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000224198979 569936164 /nfs/dbraw/zinc/93/61/64/569936164.db2.gz CHESTUBPSOGOJT-UHFFFAOYSA-N 1 1 493.629 3.304 40 0 JGABMO CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000224554022 569948245 /nfs/dbraw/zinc/94/82/45/569948245.db2.gz KPIHTBYIPGLRQI-UHFFFAOYSA-N 1 1 493.629 3.415 40 0 JGABMO Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000224562371 569948540 /nfs/dbraw/zinc/94/85/40/569948540.db2.gz MTJNWQWGYQGJTJ-UHFFFAOYSA-N 1 1 485.650 3.322 40 0 JGABMO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)c1cccc(Cl)c1 ZINC000224575654 569949162 /nfs/dbraw/zinc/94/91/62/569949162.db2.gz BGVYBRZYGVWGBQ-UHFFFAOYSA-N 1 1 480.030 3.035 40 0 JGABMO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCOCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000224734295 569955351 /nfs/dbraw/zinc/95/53/51/569955351.db2.gz WRTZHOVWOBTQJE-QFIPXVFZSA-N 1 1 480.030 3.033 40 0 JGABMO C[C@H](C(=O)NCc1cccc(C[NH+]2CCOCC2)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000224744916 569955706 /nfs/dbraw/zinc/95/57/06/569955706.db2.gz YLPAITBWNOOYHD-QGZVFWFLSA-N 1 1 499.555 3.009 40 0 JGABMO Cc1c(Cl)cccc1N(CCCC(=O)NCc1cccc(C[NH+]2CCOCC2)c1)S(C)(=O)=O ZINC000224748989 569955962 /nfs/dbraw/zinc/95/59/62/569955962.db2.gz IKRATUIYZUTOBS-UHFFFAOYSA-N 1 1 494.057 3.343 40 0 JGABMO O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408596958 569967042 /nfs/dbraw/zinc/96/70/42/569967042.db2.gz VGQSBTQJHIZDHN-UHFFFAOYSA-N 1 1 492.041 3.284 40 0 JGABMO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC[NH+](CC)CC3)c(Cl)c2)cc1 ZINC000408636303 569986574 /nfs/dbraw/zinc/98/65/74/569986574.db2.gz NTQANOXUYPKUKU-UHFFFAOYSA-N 1 1 482.002 3.082 40 0 JGABMO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC ZINC000225440838 569996948 /nfs/dbraw/zinc/99/69/48/569996948.db2.gz ZYXIIRUCNKUUAV-OAQYLSRUSA-N 1 1 465.660 3.183 40 0 JGABMO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000408695204 570017717 /nfs/dbraw/zinc/01/77/17/570017717.db2.gz NJJVGSQVCDJPCT-UHFFFAOYSA-N 1 1 450.004 3.231 40 0 JGABMO Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)c1 ZINC000225923347 570027850 /nfs/dbraw/zinc/02/78/50/570027850.db2.gz SEZYFYHCTNPHSI-HSZRJFAPSA-N 1 1 455.624 3.049 40 0 JGABMO O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@@H]34)[C@@H]21 ZINC000257198638 570107412 /nfs/dbraw/zinc/10/74/12/570107412.db2.gz FEXNMOZXUCJPAI-QLIFVNICSA-N 1 1 458.672 3.134 40 0 JGABMO Cn1cc(C[N@@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c2ccccc21 ZINC000257206896 570109992 /nfs/dbraw/zinc/10/99/92/570109992.db2.gz BFJGHDBTGLPGCO-MUUNZHRXSA-N 1 1 494.611 3.132 40 0 JGABMO Cn1cc(C[N@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c2ccccc21 ZINC000257206896 570109993 /nfs/dbraw/zinc/10/99/93/570109993.db2.gz BFJGHDBTGLPGCO-MUUNZHRXSA-N 1 1 494.611 3.132 40 0 JGABMO Cn1cc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257206896 570109994 /nfs/dbraw/zinc/10/99/94/570109994.db2.gz BFJGHDBTGLPGCO-MUUNZHRXSA-N 1 1 494.611 3.132 40 0 JGABMO C[NH+]1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)Cc3cccs3)CC2)CC1 ZINC000257206870 570110030 /nfs/dbraw/zinc/11/00/30/570110030.db2.gz BFGNQFIPIVDANR-UHFFFAOYSA-N 1 1 455.624 3.143 40 0 JGABMO Cn1cc(C[N@@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c2ccccc21 ZINC000257206897 570110032 /nfs/dbraw/zinc/11/00/32/570110032.db2.gz BFJGHDBTGLPGCO-NDEPHWFRSA-N 1 1 494.611 3.132 40 0 JGABMO Cn1cc(C[N@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c2ccccc21 ZINC000257206897 570110033 /nfs/dbraw/zinc/11/00/33/570110033.db2.gz BFJGHDBTGLPGCO-NDEPHWFRSA-N 1 1 494.611 3.132 40 0 JGABMO Cn1cc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257206897 570110034 /nfs/dbraw/zinc/11/00/34/570110034.db2.gz BFJGHDBTGLPGCO-NDEPHWFRSA-N 1 1 494.611 3.132 40 0 JGABMO CC(C)CN1C(=O)CCC[C@]12C[N@@H+](Cc1ccnc(N3CCOCC3)n1)C[C@H]2c1ccccc1 ZINC000257207546 570110122 /nfs/dbraw/zinc/11/01/22/570110122.db2.gz BIFYTQYBVOFWTH-RPLLCQBOSA-N 1 1 463.626 3.320 40 0 JGABMO CCn1cc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CC[NH+](C)CC3)CC2)cn1 ZINC000257213570 570112171 /nfs/dbraw/zinc/11/21/71/570112171.db2.gz CIDPFFATAOGBLK-UHFFFAOYSA-N 1 1 488.032 3.022 40 0 JGABMO C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)CC3CC3)CC[C@@H]2Oc2cccc(Br)c2)CC1 ZINC000257220988 570114391 /nfs/dbraw/zinc/11/43/91/570114391.db2.gz DNCJCOWUGHIOBO-RXVVDRJESA-N 1 1 478.431 3.009 40 0 JGABMO Cc1ccccc1S(=O)(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257224301 570115478 /nfs/dbraw/zinc/11/54/78/570115478.db2.gz FBFFGQUYYCXLOV-AREMUKBSSA-N 1 1 485.650 3.009 40 0 JGABMO Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(CC3CCN(C(=O)C4CCCCC4)CC3)n2)n[nH]1 ZINC000257234310 570118256 /nfs/dbraw/zinc/11/82/56/570118256.db2.gz GSYWTEYSNUIQFW-UHFFFAOYSA-N 1 1 480.661 3.365 40 0 JGABMO COc1cccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257235060 570118561 /nfs/dbraw/zinc/11/85/61/570118561.db2.gz GWGBWCOBAOTHJT-HHHXNRCGSA-N 1 1 465.594 3.161 40 0 JGABMO CC(C)c1[nH+]ccn1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(N)=O)C1 ZINC000257240058 570120233 /nfs/dbraw/zinc/12/02/33/570120233.db2.gz HRWMKSSTPUXMME-LPHOPBHVSA-N 1 1 477.403 3.331 40 0 JGABMO Fc1ccc(Oc2nccnc2[C@H]2CCC[N@H+](Cc3ccnc(N4CCOCC4)n3)C2)cc1 ZINC000257241143 570120474 /nfs/dbraw/zinc/12/04/74/570120474.db2.gz HWTLWCLZCIMUTC-SFHVURJKSA-N 1 1 450.518 3.414 40 0 JGABMO Fc1ccc(Oc2nccnc2[C@H]2CCC[N@@H+](Cc3ccnc(N4CCOCC4)n3)C2)cc1 ZINC000257241143 570120477 /nfs/dbraw/zinc/12/04/77/570120477.db2.gz HWTLWCLZCIMUTC-SFHVURJKSA-N 1 1 450.518 3.414 40 0 JGABMO C[N@@H+]1CCO[C@@](Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3cccc4ccncc43)C2)C1 ZINC000257251444 570123585 /nfs/dbraw/zinc/12/35/85/570123585.db2.gz JQTXJVLZUWYXNC-QDPGVEIFSA-N 1 1 459.590 3.196 40 0 JGABMO 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COc1ccc(C[N@@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CC2CCOCC2)cc1 ZINC000257263120 570127327 /nfs/dbraw/zinc/12/73/27/570127327.db2.gz LOMXIWQUEGWRKG-KAHCWPQKSA-N 1 1 486.584 3.148 40 0 JGABMO CCc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1 ZINC000257290038 570135601 /nfs/dbraw/zinc/13/56/01/570135601.db2.gz QBHCMGWFWPMMPX-HHHXNRCGSA-N 1 1 499.677 3.263 40 0 JGABMO Cc1[nH+]ccn1Cc1cccc(C(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4ccncc43)C2)c1 ZINC000257295680 570137219 /nfs/dbraw/zinc/13/72/19/570137219.db2.gz QZKWQMJKBNJRCQ-MHZLTWQESA-N 1 1 470.577 3.287 40 0 JGABMO Cn1cc(-c2cc(C(=O)N3CC[N@@H+](Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)ccn2)cn1 ZINC000257299317 570138254 /nfs/dbraw/zinc/13/82/54/570138254.db2.gz RPNSNVLZVUCLSB-JOCHJYFZSA-N 1 1 467.577 3.089 40 0 JGABMO C[N@@H+]1CCO[C@@](Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cncc4ccccc43)C2)C1 ZINC000257300322 570138489 /nfs/dbraw/zinc/13/84/89/570138489.db2.gz RTVGJGHUXCOOPK-NEKDWFFYSA-N 1 1 459.590 3.196 40 0 JGABMO C[N@H+]1CCO[C@@](Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cncc4ccccc43)C2)C1 ZINC000257300322 570138491 /nfs/dbraw/zinc/13/84/91/570138491.db2.gz RTVGJGHUXCOOPK-NEKDWFFYSA-N 1 1 459.590 3.196 40 0 JGABMO Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCC[N@@H+]2Cc2ccnc(N3CCOCC3)n2)n1 ZINC000257302108 570139025 /nfs/dbraw/zinc/13/90/25/570139025.db2.gz SBPAQALBAGRBDK-FQEVSTJZSA-N 1 1 451.962 3.343 40 0 JGABMO Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCC[N@H+]2Cc2ccnc(N3CCOCC3)n2)n1 ZINC000257302108 570139026 /nfs/dbraw/zinc/13/90/26/570139026.db2.gz SBPAQALBAGRBDK-FQEVSTJZSA-N 1 1 451.962 3.343 40 0 JGABMO COc1ccccc1Oc1cncc([C@@H]2CCC[N@H+](Cc3ccnc(N4CCOCC4)n3)C2)n1 ZINC000257311028 570141757 /nfs/dbraw/zinc/14/17/57/570141757.db2.gz UHQABNSVDQMMGE-LJQANCHMSA-N 1 1 462.554 3.284 40 0 JGABMO COc1ccccc1Oc1cncc([C@@H]2CCC[N@@H+](Cc3ccnc(N4CCOCC4)n3)C2)n1 ZINC000257311028 570141758 /nfs/dbraw/zinc/14/17/58/570141758.db2.gz UHQABNSVDQMMGE-LJQANCHMSA-N 1 1 462.554 3.284 40 0 JGABMO C[N@H+]1CCN(C(=O)c2ccccc2CN2CCOCC2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257320860 570144682 /nfs/dbraw/zinc/14/46/82/570144682.db2.gz VYXBGLNSVDODQT-JOCHJYFZSA-N 1 1 458.606 3.314 40 0 JGABMO COc1ccc(NC(C)=O)c(NC(=O)C[N@@H+]2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)c1 ZINC000257326031 570146191 /nfs/dbraw/zinc/14/61/91/570146191.db2.gz WVMOFDJIZDLTDV-FQEVSTJZSA-N 1 1 462.550 3.331 40 0 JGABMO COc1ccc(NC(C)=O)c(NC(=O)C[N@H+]2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)c1 ZINC000257326031 570146193 /nfs/dbraw/zinc/14/61/93/570146193.db2.gz WVMOFDJIZDLTDV-FQEVSTJZSA-N 1 1 462.550 3.331 40 0 JGABMO COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2cccc(CNC(=O)c3cccnc3)c2)cc1 ZINC000257328512 570147062 /nfs/dbraw/zinc/14/70/62/570147062.db2.gz XFYLPISSTAMLCV-CLJLJLNGSA-N 1 1 472.589 3.024 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000409311301 570199122 /nfs/dbraw/zinc/19/91/22/570199122.db2.gz FVAUWXRJAXUXCL-UHFFFAOYSA-N 1 1 467.994 3.143 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000409327820 570202666 /nfs/dbraw/zinc/20/26/66/570202666.db2.gz WQYJMZBDIFMFSD-UHFFFAOYSA-N 1 1 494.455 3.113 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1 ZINC000408592269 570209465 /nfs/dbraw/zinc/20/94/65/570209465.db2.gz KXBHOGIRVRPFHX-UHFFFAOYSA-N 1 1 496.029 3.025 40 0 JGABMO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@H+](C)C3CCCCC3)cc2c1 ZINC000057584855 195350984 /nfs/dbraw/zinc/35/09/84/195350984.db2.gz UQRJBDWEUUNAMU-UGKGYDQZSA-N 1 1 452.559 3.056 40 0 JGABMO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+](C)C3CCCCC3)cc2c1 ZINC000057584855 195350986 /nfs/dbraw/zinc/35/09/86/195350986.db2.gz UQRJBDWEUUNAMU-UGKGYDQZSA-N 1 1 452.559 3.056 40 0 JGABMO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000020105177 523168493 /nfs/dbraw/zinc/16/84/93/523168493.db2.gz FINJOLREGCRAOM-JOCHJYFZSA-N 1 1 453.624 3.138 40 0 JGABMO COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1-n1cc[nH+]c1C)S(C)(=O)=O ZINC000020483501 524217379 /nfs/dbraw/zinc/21/73/79/524217379.db2.gz GSFGEGBIXFRPRJ-OAHLLOKOSA-N 1 1 476.986 3.314 40 0 JGABMO COc1ccccc1NC(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[N@H+](C2CCN(C)CC2)C1 ZINC000020503715 524617056 /nfs/dbraw/zinc/61/70/56/524617056.db2.gz FKHILZWFIWQRRT-ZWKOTPCHSA-N 1 1 451.571 3.014 40 0 biogenic,in-vitro JGABMO COc1ccccc1NC(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C3CC[NH+](C)CC3)C1)C2 ZINC000020503715 524617067 /nfs/dbraw/zinc/61/70/67/524617067.db2.gz FKHILZWFIWQRRT-ZWKOTPCHSA-N 1 1 451.571 3.014 40 0 biogenic,in-vitro JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O ZINC000020457064 527383431 /nfs/dbraw/zinc/38/34/31/527383431.db2.gz APWFSZGREVODIR-UHFFFAOYSA-N 1 1 477.384 3.026 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000020454155 527384630 /nfs/dbraw/zinc/38/46/30/527384630.db2.gz YNRNTRUTKDXNEM-UHFFFAOYSA-N 1 1 450.923 3.056 40 0 JGABMO COc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 ZINC000000879696 553816176 /nfs/dbraw/zinc/81/61/76/553816176.db2.gz FQIFKKQEGOQANU-UHFFFAOYSA-N 1 1 466.607 3.458 40 0 JGABMO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013498820 555425153 /nfs/dbraw/zinc/42/51/53/555425153.db2.gz CVVNGJDTWCYZQF-HSZRJFAPSA-N 1 1 482.585 3.074 40 0 JGABMO COc1ccc(S(=O)(=O)NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1C(=O)N1CCCCCC1 ZINC000010544088 555726038 /nfs/dbraw/zinc/72/60/38/555726038.db2.gz GRMOVICAMAOBSD-BGYRXZFFSA-N 1 1 465.660 3.358 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000014411839 555810827 /nfs/dbraw/zinc/81/08/27/555810827.db2.gz PQOWIDJWYSMUMJ-UHFFFAOYSA-N 1 1 456.395 3.353 40 0 JGABMO CC[NH+]1CCN(C(=O)c2cc(OC)c(OC)cc2N(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1 ZINC000022254169 555902617 /nfs/dbraw/zinc/90/26/17/555902617.db2.gz OXLDHARKZLDDKW-UHFFFAOYSA-N 1 1 496.029 3.101 40 0 JGABMO c1ccc(C[NH+]2CCN([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)c3ccccc3)CC2)cc1 ZINC000022929674 555982015 /nfs/dbraw/zinc/98/20/15/555982015.db2.gz OYWIFTCWWDWIIN-AREMUKBSSA-N 1 1 468.561 3.357 40 0 JGABMO COc1ccc([C@H](c2nnnn2Cc2ccco2)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000022929595 555982043 /nfs/dbraw/zinc/98/20/43/555982043.db2.gz HSZGEGSVFCBBLS-RUZDIDTESA-N 1 1 474.565 3.239 40 0 JGABMO COc1ccc(CCn2nnnc2[C@H](C(C)C)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000022929972 555983076 /nfs/dbraw/zinc/98/30/76/555983076.db2.gz IZAHOFTZNAVCDI-VWLOTQADSA-N 1 1 464.614 3.448 40 0 JGABMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000016000470 556104992 /nfs/dbraw/zinc/10/49/92/556104992.db2.gz IUUJFQRVSJGNKF-FIXDAVPBSA-N 1 1 480.362 3.497 40 0 JGABMO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(C)cc43)[C@H]2C1=O ZINC000016001279 556106364 /nfs/dbraw/zinc/10/63/64/556106364.db2.gz KZGDKLQOSJUMPD-GIMAVKCBSA-N 1 1 465.937 3.397 40 0 JGABMO COc1ccc(OC[C@@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C(C)(C)C)c1 ZINC000026781158 556262325 /nfs/dbraw/zinc/26/23/25/556262325.db2.gz MHXOWTVAOGAFLA-FQEVSTJZSA-N 1 1 456.583 3.279 40 0 JGABMO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000018217548 556311905 /nfs/dbraw/zinc/31/19/05/556311905.db2.gz VRSDJUMOHAGLNW-UHFFFAOYSA-N 1 1 471.623 3.014 40 0 JGABMO Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000019221839 556335301 /nfs/dbraw/zinc/33/53/01/556335301.db2.gz OQNLPPOBHFPRLO-DEOSSOPVSA-N 1 1 471.609 3.485 40 0 JGABMO Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000019221836 556335396 /nfs/dbraw/zinc/33/53/96/556335396.db2.gz OQNLPPOBHFPRLO-XMMPIXPASA-N 1 1 471.609 3.485 40 0 JGABMO O=C(Nc1ccccc1)N(CCC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000019372983 556347429 /nfs/dbraw/zinc/34/74/29/556347429.db2.gz ONFMABKKKNQESI-UHFFFAOYSA-N 1 1 478.549 3.056 40 0 JGABMO O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000032116561 556424248 /nfs/dbraw/zinc/42/42/48/556424248.db2.gz PWCPHCSMXRIVBY-UHFFFAOYSA-N 1 1 481.593 3.361 40 0 JGABMO O=C(NCCC[N@H+]1CCc2ccccc2C1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000032400896 556434987 /nfs/dbraw/zinc/43/49/87/556434987.db2.gz AQJDKTWQCOOZOR-OAQYLSRUSA-N 1 1 476.042 3.305 40 0 JGABMO OC1(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000225476996 560042816 /nfs/dbraw/zinc/04/28/16/560042816.db2.gz ZEHQTBWQBKZYQJ-UHFFFAOYSA-N 1 1 467.614 3.483 40 0 biogenic,in-vitro JGABMO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCC(C(N)=O)CC4)nc3)no2)cc1 ZINC000035425358 560080053 /nfs/dbraw/zinc/08/00/53/560080053.db2.gz QDPWGHKNKIWEQL-QFIPXVFZSA-N 1 1 489.580 3.129 40 0 biogenic,in-vitro JGABMO CC(=O)Nc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCC(C(N)=O)CC4)nc3)no2)cc1 ZINC000035425358 560080054 /nfs/dbraw/zinc/08/00/54/560080054.db2.gz QDPWGHKNKIWEQL-QFIPXVFZSA-N 1 1 489.580 3.129 40 0 biogenic,in-vitro JGABMO COc1ccccc1C[N@@H+]1CCC[C@H]1c1nc(-c2ccnc(N3CCC(C(N)=O)CC3)c2)no1 ZINC000035424692 560081118 /nfs/dbraw/zinc/08/11/18/560081118.db2.gz WRULHQJSYGGOOW-FQEVSTJZSA-N 1 1 462.554 3.179 40 0 biogenic,in-vitro JGABMO COc1ccccc1C[N@H+]1CCC[C@H]1c1nc(-c2ccnc(N3CCC(C(N)=O)CC3)c2)no1 ZINC000035424692 560081119 /nfs/dbraw/zinc/08/11/19/560081119.db2.gz WRULHQJSYGGOOW-FQEVSTJZSA-N 1 1 462.554 3.179 40 0 biogenic,in-vitro JGABMO Cc1cccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000034868786 569668137 /nfs/dbraw/zinc/66/81/37/569668137.db2.gz WKYRGINHWHAMES-NWFVXXGESA-N 1 1 455.436 3.445 40 0 JGABMO Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000085877804 569716015 /nfs/dbraw/zinc/71/60/15/569716015.db2.gz BMWNCWWOEBAAQB-KVLUZIAQSA-N 1 1 492.664 3.273 40 0 JGABMO Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000085877804 569716016 /nfs/dbraw/zinc/71/60/16/569716016.db2.gz BMWNCWWOEBAAQB-KVLUZIAQSA-N 1 1 492.664 3.273 40 0 JGABMO Cc1cc(C)c2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)Cc3nnnn3C3CCCCC3)cc2c1 ZINC000095549334 569727467 /nfs/dbraw/zinc/72/74/67/569727467.db2.gz RNTLKJYAIPWJPH-UHFFFAOYSA-N 1 1 493.656 3.361 40 0 JGABMO CN1CC[N@@H+](Cc2ccccc2)C[C@@H]1c1nnc2ccc(C(=O)NCc3cccc(F)c3)cn21 ZINC000096156625 569736917 /nfs/dbraw/zinc/73/69/17/569736917.db2.gz HRWBBKVASVRXBY-HSZRJFAPSA-N 1 1 458.541 3.287 40 0 JGABMO O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000100207809 569755296 /nfs/dbraw/zinc/75/52/96/569755296.db2.gz XYXLTWURYCPFPF-VDNWNZSNSA-N 1 1 470.298 3.019 40 0 JGABMO O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]1[C@@H]1CCC[N@H+]12 ZINC000100207809 569755297 /nfs/dbraw/zinc/75/52/97/569755297.db2.gz XYXLTWURYCPFPF-VDNWNZSNSA-N 1 1 470.298 3.019 40 0 JGABMO CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000036312385 569760294 /nfs/dbraw/zinc/76/02/94/569760294.db2.gz BZBMBIAEHFOQAU-HXUWFJFHSA-N 1 1 483.700 3.279 40 0 JGABMO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)cc1 ZINC000101343638 569793748 /nfs/dbraw/zinc/79/37/48/569793748.db2.gz YKXRKFZTQYQNBK-KYCQWFEFSA-N 1 1 479.920 3.005 40 0 JGABMO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)cc1 ZINC000101343638 569793749 /nfs/dbraw/zinc/79/37/49/569793749.db2.gz YKXRKFZTQYQNBK-KYCQWFEFSA-N 1 1 479.920 3.005 40 0 JGABMO COc1ccc(C(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)cc1S(=O)(=O)NC(C)C ZINC000222901408 569893953 /nfs/dbraw/zinc/89/39/53/569893953.db2.gz YSXUFQCFKCAKLV-UHFFFAOYSA-N 1 1 476.986 3.425 40 0 JGABMO COC(=O)CSc1nnc(NC(=O)C2CC[NH+](Cc3ccc(Br)cc3)CC2)s1 ZINC000223776976 569922976 /nfs/dbraw/zinc/92/29/76/569922976.db2.gz WZHMZYPPIVQKOR-UHFFFAOYSA-N 1 1 485.429 3.416 40 0 JGABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)c2ccccc2)cc1 ZINC000224545078 569947865 /nfs/dbraw/zinc/94/78/65/569947865.db2.gz JSYHVIYRRYSFMB-UHFFFAOYSA-N 1 1 493.629 3.339 40 0 JGABMO CN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224717546 569954618 /nfs/dbraw/zinc/95/46/18/569954618.db2.gz FEIUGNSIGVMLBK-UHFFFAOYSA-N 1 1 479.602 3.274 40 0 JGABMO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCOCC2)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224747448 569955866 /nfs/dbraw/zinc/95/58/66/569955866.db2.gz CEEBJCKJZVSMLT-QHCPKHFHSA-N 1 1 494.057 3.342 40 0 JGABMO CN(c1cccc(C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)c1)S(=O)(=O)c1ccccc1 ZINC000224750465 569955921 /nfs/dbraw/zinc/95/59/21/569955921.db2.gz ZTBVWGOJDCBOGE-UHFFFAOYSA-N 1 1 479.602 3.274 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000225478485 569998607 /nfs/dbraw/zinc/99/86/07/569998607.db2.gz WVFWMNOWNJTKRT-UHFFFAOYSA-N 1 1 452.580 3.206 40 0 JGABMO CS(=O)(=O)N1CCc2cc(C(=O)NCCCNc3cc[nH+]c4cc(Cl)ccc34)ccc21 ZINC000225843304 570024288 /nfs/dbraw/zinc/02/42/88/570024288.db2.gz HCRKHQMUYSLBSV-UHFFFAOYSA-N 1 1 458.971 3.442 40 0 JGABMO COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000226069353 570035588 /nfs/dbraw/zinc/03/55/88/570035588.db2.gz BPEDGNIHZGPEKQ-UHFFFAOYSA-N 1 1 494.976 3.275 40 0 JGABMO O=C([C@H]1CC(=O)N(c2n[nH]c3ccccc32)C1)N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@H]34)[C@H]21 ZINC000257198614 570107438 /nfs/dbraw/zinc/10/74/38/570107438.db2.gz DIRYPNHUZPHVLT-OZFHZQBSSA-N 1 1 459.594 3.337 40 0 JGABMO CCCn1c(=O)oc2cc(NC(=O)C[N@@H+]3CC[C@@H]4[C@H](C3)[C@@H](c3ccc(F)cc3)CN4C(C)=O)ccc21 ZINC000257207529 570110133 /nfs/dbraw/zinc/11/01/33/570110133.db2.gz BIEPMPIZUKANPI-DNVJHFABSA-N 1 1 494.567 3.419 40 0 JGABMO CCCn1c(=O)oc2cc(NC(=O)C[N@H+]3CC[C@@H]4[C@H](C3)[C@@H](c3ccc(F)cc3)CN4C(C)=O)ccc21 ZINC000257207529 570110134 /nfs/dbraw/zinc/11/01/34/570110134.db2.gz BIEPMPIZUKANPI-DNVJHFABSA-N 1 1 494.567 3.419 40 0 JGABMO CCCn1c2ccc(NC(=O)CN3CC[C@@H]4[C@H](C3)[C@@H](c3ccc(OC)cc3)C[N@H+]4C)cc2oc1=O ZINC000257211247 570111432 /nfs/dbraw/zinc/11/14/32/570111432.db2.gz BYCMIVWXUSPEGR-DNVJHFABSA-N 1 1 478.593 3.371 40 0 JGABMO Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(C[C@@H]3CCCN(C(=O)c4ccccc4)C3)n2)n[nH]1 ZINC000257214191 570112374 /nfs/dbraw/zinc/11/23/74/570112374.db2.gz CKZIPDMMOSMBKO-FQEVSTJZSA-N 1 1 474.613 3.098 40 0 JGABMO COc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)cc1F ZINC000257217601 570113365 /nfs/dbraw/zinc/11/33/65/570113365.db2.gz CZRQQXRWYQTMID-CVDCTZTESA-N 1 1 487.547 3.047 40 0 JGABMO CC[N@@H+](Cc1ccnc(N2CCOCC2)n1)[C@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000257226952 570116150 /nfs/dbraw/zinc/11/61/50/570116150.db2.gz FMYLYGNVZJBLGL-VWLOTQADSA-N 1 1 465.642 3.349 40 0 JGABMO C[NH+]1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)Cc3cccnc3)CC2)CC1 ZINC000257231520 570117502 /nfs/dbraw/zinc/11/75/02/570117502.db2.gz GHCNXTWUAIFTSM-UHFFFAOYSA-N 1 1 485.028 3.129 40 0 JGABMO O=C(c1ccc(OCCN2CCOCC2)cc1)N1CCC[C@@H]1c1nnc(Cc2ccc(F)cc2)[nH]1 ZINC000257244481 570121339 /nfs/dbraw/zinc/12/13/39/570121339.db2.gz ILNQEAOKAOESAJ-HSZRJFAPSA-N 1 1 479.556 3.223 40 0 JGABMO O=C(c1ccc(OCCN2CCOCC2)cc1)N1CCC[C@@H]1c1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000257244481 570121340 /nfs/dbraw/zinc/12/13/40/570121340.db2.gz ILNQEAOKAOESAJ-HSZRJFAPSA-N 1 1 479.556 3.223 40 0 JGABMO CC(=O)Nc1ccc(NC(=O)C[N@@H+]2CCN(C(C)=O)C[C@H](Cc3cccc4cccnc43)C2)cc1 ZINC000257247150 570122212 /nfs/dbraw/zinc/12/22/12/570122212.db2.gz IXSBUXVVACYJNA-OAQYLSRUSA-N 1 1 473.577 3.155 40 0 JGABMO CC(=O)Nc1ccc(NC(=O)C[N@H+]2CCN(C(C)=O)C[C@H](Cc3cccc4cccnc43)C2)cc1 ZINC000257247150 570122214 /nfs/dbraw/zinc/12/22/14/570122214.db2.gz IXSBUXVVACYJNA-OAQYLSRUSA-N 1 1 473.577 3.155 40 0 JGABMO Cc1cc(-c2cnc(N3CC[NH+](C)CC3)nc2C2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)on1 ZINC000257253201 570124216 /nfs/dbraw/zinc/12/42/16/570124216.db2.gz JXXSODVAKPUYII-UHFFFAOYSA-N 1 1 489.624 3.278 40 0 JGABMO C[N@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cn1ncc3ccccc3c1=O)[C@H]2Cc1ccccc1 ZINC000257259165 570126040 /nfs/dbraw/zinc/12/60/40/570126040.db2.gz KXEBCWWQWFKYMK-GSQWIWPUSA-N 1 1 456.590 3.482 40 0 JGABMO Cc1cccc(CS(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257261257 570126726 /nfs/dbraw/zinc/12/67/26/570126726.db2.gz LGLMECQVAKSZAY-HHHXNRCGSA-N 1 1 499.677 3.150 40 0 JGABMO Cc1nc2cc(NC(=O)CN3CC[N@@H+](Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)ccc2[nH]1 ZINC000257262728 570127209 /nfs/dbraw/zinc/12/72/09/570127209.db2.gz LMPBPBMQILDHCO-JOCHJYFZSA-N 1 1 469.593 3.277 40 0 JGABMO Cc1nc2ccc(NC(=O)CN3CC[N@H+](Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)cc2[nH]1 ZINC000257262728 570127211 /nfs/dbraw/zinc/12/72/11/570127211.db2.gz LMPBPBMQILDHCO-JOCHJYFZSA-N 1 1 469.593 3.277 40 0 JGABMO Cc1nc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)CC2)co1 ZINC000257265618 570128239 /nfs/dbraw/zinc/12/82/39/570128239.db2.gz LZLVZXHBOAVGST-UHFFFAOYSA-N 1 1 474.989 3.102 40 0 JGABMO CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CC[N@@H+](C)Cc3ccccn3)ccc2c1N ZINC000257276456 570131658 /nfs/dbraw/zinc/13/16/58/570131658.db2.gz NTUYURQWCBGBFC-IBGZPJMESA-N 1 1 466.611 3.209 40 0 JGABMO Cn1c2ccc(NC(=O)C[N@H+]3CCC[C@@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)cc2n(C)c1=O ZINC000257276811 570131768 /nfs/dbraw/zinc/13/17/68/570131768.db2.gz NVFHVVVSDGQXBV-VWLOTQADSA-N 1 1 497.983 3.350 40 0 JGABMO C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(F)c2)C[C@H]1NC(=O)CCCc1cn[nH]c1 ZINC000257277145 570131799 /nfs/dbraw/zinc/13/17/99/570131799.db2.gz NWPXAFQRSFWFCS-OSNGURLVSA-N 1 1 484.547 3.208 40 0 JGABMO Cn1c2ccc(NC(=O)C[N@H+]3CCC[C@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)cc2n(C)c1=O ZINC000257276810 570131802 /nfs/dbraw/zinc/13/18/02/570131802.db2.gz NVFHVVVSDGQXBV-RUZDIDTESA-N 1 1 497.983 3.350 40 0 JGABMO CCOc1ccccc1OC[C@@H](O)C[N@@H+](C)Cc1ccc(OCCCN2CCCC2=O)cc1 ZINC000257278754 570132275 /nfs/dbraw/zinc/13/22/75/570132275.db2.gz ODNHSEGYRFOMSZ-QFIPXVFZSA-N 1 1 456.583 3.348 40 0 JGABMO COc1ccc(Oc2cc(C)nc([C@@H]3CC[N@H+](Cc4ccnc(N5CCOCC5)n4)C3)n2)cc1 ZINC000257286516 570134599 /nfs/dbraw/zinc/13/45/99/570134599.db2.gz PLWSGBFJYQPKIZ-LJQANCHMSA-N 1 1 462.554 3.202 40 0 JGABMO COc1ccc(Oc2cc(C)nc([C@@H]3CC[N@@H+](Cc4ccnc(N5CCOCC5)n4)C3)n2)cc1 ZINC000257286516 570134601 /nfs/dbraw/zinc/13/46/01/570134601.db2.gz PLWSGBFJYQPKIZ-LJQANCHMSA-N 1 1 462.554 3.202 40 0 JGABMO COc1ccc(Oc2cc(C)nc([C@H]3CC[N@H+](Cc4ccnc(N5CCOCC5)n4)C3)n2)cc1 ZINC000257286515 570134663 /nfs/dbraw/zinc/13/46/63/570134663.db2.gz PLWSGBFJYQPKIZ-IBGZPJMESA-N 1 1 462.554 3.202 40 0 JGABMO COc1ccc(Oc2cc(C)nc([C@H]3CC[N@@H+](Cc4ccnc(N5CCOCC5)n4)C3)n2)cc1 ZINC000257286515 570134664 /nfs/dbraw/zinc/13/46/64/570134664.db2.gz PLWSGBFJYQPKIZ-IBGZPJMESA-N 1 1 462.554 3.202 40 0 JGABMO C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)Cc3c[nH]c4ccccc34)CC[C@@H]2Oc2ccccc2)CC1 ZINC000257288207 570135111 /nfs/dbraw/zinc/13/51/11/570135111.db2.gz PTIJUEOYGVQCAG-NVQXNPDNSA-N 1 1 474.605 3.171 40 0 JGABMO O=C(CCC[NH+]1CCCC1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 ZINC000257290141 570135610 /nfs/dbraw/zinc/13/56/10/570135610.db2.gz QBSYPCLVBIIOOI-CZJMETBBSA-N 1 1 481.612 3.125 40 0 JGABMO CC(C)n1nccc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257290393 570135712 /nfs/dbraw/zinc/13/57/12/570135712.db2.gz QCUQTEBTZANFBZ-CVDCTZTESA-N 1 1 488.032 3.191 40 0 JGABMO O=C(C[N@@H+]1CC[C@H]2[C@@H]1CCCC(=O)N2Cc1ccc(F)cc1)NCCc1nc2ccccc2[nH]1 ZINC000257290609 570135722 /nfs/dbraw/zinc/13/57/22/570135722.db2.gz QDOLEQXBJMFNGK-GOTSBHOMSA-N 1 1 463.557 3.016 40 0 JGABMO Cc1cc(C)n(CCC(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2[N@@H+](C)Cc2ccccc2)n1 ZINC000257290411 570135735 /nfs/dbraw/zinc/13/57/35/570135735.db2.gz QCVPHNUHQVQXOH-KAHCWPQKSA-N 1 1 480.584 3.227 40 0 JGABMO Cc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)CC2)no1 ZINC000257292066 570136123 /nfs/dbraw/zinc/13/61/23/570136123.db2.gz QJUVTRQPVGVUGG-UHFFFAOYSA-N 1 1 474.989 3.102 40 0 JGABMO CC(C)(NC(=O)c1ccccc1)C(=O)N1CC[N@@H+](Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 ZINC000257305199 570139864 /nfs/dbraw/zinc/13/98/64/570139864.db2.gz SOVWOZSDBYWLCV-HSZRJFAPSA-N 1 1 471.605 3.188 40 0 JGABMO CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000257310455 570141558 /nfs/dbraw/zinc/14/15/58/570141558.db2.gz UFCZOCUHNSFSPB-LWSSLDFYSA-N 1 1 471.573 3.422 40 0 JGABMO Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(C[C@H]3CCN(C(=O)c4ccc(Cl)cc4)C3)n2)n[nH]1 ZINC000257313186 570142455 /nfs/dbraw/zinc/14/24/55/570142455.db2.gz URIBJHARGCLXAT-GOSISDBHSA-N 1 1 495.031 3.362 40 0 JGABMO C[N@@H+](Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)CCCc1cn[nH]c1 ZINC000257314270 570142819 /nfs/dbraw/zinc/14/28/19/570142819.db2.gz UWDBUUNTLPZFKU-OSNGURLVSA-N 1 1 484.547 3.208 40 0 JGABMO CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CC[N@H+](CC(=O)N4CC(=O)Nc5ccccc54)C[C@H]3C[C@H]21 ZINC000257320257 570144493 /nfs/dbraw/zinc/14/44/93/570144493.db2.gz VVYKAUUMUZNRFS-KJMMEZDOSA-N 1 1 477.561 3.317 40 0 JGABMO CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CC[N@@H+](CC(=O)N4CC(=O)Nc5ccccc54)C[C@H]3C[C@H]21 ZINC000257320257 570144495 /nfs/dbraw/zinc/14/44/95/570144495.db2.gz VVYKAUUMUZNRFS-KJMMEZDOSA-N 1 1 477.561 3.317 40 0 JGABMO COc1cccc(Oc2nccnc2[C@H]2CCC[N@H+](Cc3ccnc(N4CCOCC4)n3)C2)c1 ZINC000257335323 570149178 /nfs/dbraw/zinc/14/91/78/570149178.db2.gz YJRWFBAKPLCJHB-IBGZPJMESA-N 1 1 462.554 3.284 40 0 JGABMO COc1cccc(Oc2nccnc2[C@H]2CCC[N@@H+](Cc3ccnc(N4CCOCC4)n3)C2)c1 ZINC000257335323 570149180 /nfs/dbraw/zinc/14/91/80/570149180.db2.gz YJRWFBAKPLCJHB-IBGZPJMESA-N 1 1 462.554 3.284 40 0 JGABMO C[N@@H+](Cc1cc(Cl)ccc1OCc1ccccc1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000257342238 570150987 /nfs/dbraw/zinc/15/09/87/570150987.db2.gz ZNSOBTBZARWRFL-TZBSWOFLSA-N 1 1 458.002 3.065 40 0 JGABMO CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)cc1C ZINC000408561188 570200945 /nfs/dbraw/zinc/20/09/45/570200945.db2.gz RFIHBDHYNABEHP-HSZRJFAPSA-N 1 1 485.650 3.139 40 0 JGABMO Cc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccco3)cc2c1 ZINC000001224119 194075602 /nfs/dbraw/zinc/07/56/02/194075602.db2.gz KAYYQBMGAGTMBP-UHFFFAOYSA-N 1 1 454.596 3.029 40 0 JGABMO COc1ccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(NS(=O)(=O)c3cccc(F)c3)c4=O)C2)cc1 ZINC000003841483 194363436 /nfs/dbraw/zinc/36/34/36/194363436.db2.gz AGPIOULFDQMKFQ-RBUKOAKNSA-N 1 1 483.565 3.416 40 0 biogenic,in-vitro JGABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)cc2c1 ZINC000057608004 195353313 /nfs/dbraw/zinc/35/33/13/195353313.db2.gz CVVLPQMHNYDXHS-JOCHJYFZSA-N 1 1 466.586 3.427 40 0 JGABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)cc2c1 ZINC000057608004 195353315 /nfs/dbraw/zinc/35/33/15/195353315.db2.gz CVVLPQMHNYDXHS-JOCHJYFZSA-N 1 1 466.586 3.427 40 0 JGABMO CCOc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc2c1 ZINC000057607999 195353404 /nfs/dbraw/zinc/35/34/04/195353404.db2.gz CVVLPQMHNYDXHS-QFIPXVFZSA-N 1 1 466.586 3.427 40 0 JGABMO CCOc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc2c1 ZINC000057607999 195353406 /nfs/dbraw/zinc/35/34/06/195353406.db2.gz CVVLPQMHNYDXHS-QFIPXVFZSA-N 1 1 466.586 3.427 40 0 JGABMO Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)N3CC[N@H+]4CCC[C@@H]4C3)c(=O)[nH]c2c1 ZINC000019569223 524352425 /nfs/dbraw/zinc/35/24/25/524352425.db2.gz KNIFUAJPFWFPFQ-PXDATVDWSA-N 1 1 469.593 3.049 40 0 JGABMO COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2-n2cc[nH+]c2C)S(C)(=O)=O)cc1Cl ZINC000044946092 524370204 /nfs/dbraw/zinc/37/02/04/524370204.db2.gz ZUTXGRNBUDDKFH-HNNXBMFYSA-N 1 1 476.986 3.314 40 0 JGABMO COc1ccc([C@@H]2N(C(=O)C[NH+]3CCCC3)[C@H](C)CN2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000006198805 525427704 /nfs/dbraw/zinc/42/77/04/525427704.db2.gz SBOLVKUVUNSABG-DVECYGJZSA-N 1 1 457.596 3.020 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000044885038 527384425 /nfs/dbraw/zinc/38/44/25/527384425.db2.gz CKKRUJXZUNDECV-UHFFFAOYSA-N 1 1 466.485 3.282 40 0 JGABMO CCOC(=O)Cn1nnnc1C[N@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000000926665 553862992 /nfs/dbraw/zinc/86/29/92/553862992.db2.gz VKSAAIPBCHWLSH-UHFFFAOYSA-N 1 1 452.559 3.029 40 0 JGABMO CCOC(=O)Cn1nnnc1C[N@@H+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000000926665 553862994 /nfs/dbraw/zinc/86/29/94/553862994.db2.gz VKSAAIPBCHWLSH-UHFFFAOYSA-N 1 1 452.559 3.029 40 0 JGABMO O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000008969397 554843264 /nfs/dbraw/zinc/84/32/64/554843264.db2.gz ZFNSHVXPQDLQOY-VDNWNZSNSA-N 1 1 459.399 3.276 40 0 JGABMO O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]1[C@@H]1CCC[N@H+]12 ZINC000008969397 554843266 /nfs/dbraw/zinc/84/32/66/554843266.db2.gz ZFNSHVXPQDLQOY-VDNWNZSNSA-N 1 1 459.399 3.276 40 0 JGABMO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000009329682 555100321 /nfs/dbraw/zinc/10/03/21/555100321.db2.gz YYPVCPVJHWPEMG-CCIIEHSASA-N 1 1 465.937 3.194 40 0 JGABMO O=C(C[NH+]1CCC(Nc2nc3c(c(=O)[nH]2)CCCC3)CC1)NC(c1ccccc1)c1ccccc1 ZINC000013564766 555499794 /nfs/dbraw/zinc/49/97/94/555499794.db2.gz QQABVJCOAOWMHA-UHFFFAOYSA-N 1 1 471.605 3.431 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000019856702 555517165 /nfs/dbraw/zinc/51/71/65/555517165.db2.gz PYDILLCLQNTGJU-UHFFFAOYSA-N 1 1 466.003 3.016 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 ZINC000019934810 555552364 /nfs/dbraw/zinc/55/23/64/555552364.db2.gz OWLAHGXXYOYDCD-UHFFFAOYSA-N 1 1 466.607 3.347 40 0 JGABMO COc1ccc(N(CCCC(=O)N2CC[NH+](Cc3ccccc3)CC2)S(C)(=O)=O)cc1Cl ZINC000013681867 555575241 /nfs/dbraw/zinc/57/52/41/555575241.db2.gz QZNBZOJGEOUWPI-UHFFFAOYSA-N 1 1 480.030 3.239 40 0 JGABMO CC[C@H]1CCCC[N@H+]1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000020105178 555638419 /nfs/dbraw/zinc/63/84/19/555638419.db2.gz FINJOLREGCRAOM-QFIPXVFZSA-N 1 1 453.624 3.138 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000020111265 555647827 /nfs/dbraw/zinc/64/78/27/555647827.db2.gz OUVSAAUSKWGCPS-XMMPIXPASA-N 1 1 480.634 3.472 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000014135479 555703343 /nfs/dbraw/zinc/70/33/43/555703343.db2.gz TYVLPBCDWNBPLA-UHFFFAOYSA-N 1 1 450.004 3.003 40 0 JGABMO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000020237580 555731579 /nfs/dbraw/zinc/73/15/79/555731579.db2.gz WAKOEDWXYIRIIE-UHFFFAOYSA-N 1 1 489.947 3.469 40 0 JGABMO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)cc1 ZINC000016000839 556105645 /nfs/dbraw/zinc/10/56/45/556105645.db2.gz YKXRKFZTQYQNBK-YASKCIBGSA-N 1 1 479.920 3.005 40 0 JGABMO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[N@H+]4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)cc1 ZINC000016000839 556105647 /nfs/dbraw/zinc/10/56/47/556105647.db2.gz YKXRKFZTQYQNBK-YASKCIBGSA-N 1 1 479.920 3.005 40 0 JGABMO C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000025425473 556215047 /nfs/dbraw/zinc/21/50/47/556215047.db2.gz YGAQKNGQRTWENT-OAQYLSRUSA-N 1 1 463.603 3.287 40 0 JGABMO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000026099700 556240904 /nfs/dbraw/zinc/24/09/04/556240904.db2.gz MRHJHYLFDDKPJL-UHFFFAOYSA-N 1 1 484.622 3.119 40 0 JGABMO COc1ccc2cc(CN(C(=S)NCCC[NH+]3CCOCC3)C3CCCCC3)c(=O)[nH]c2c1 ZINC000026099672 556240973 /nfs/dbraw/zinc/24/09/73/556240973.db2.gz ZQJZTEXORVNNFZ-UHFFFAOYSA-N 1 1 472.655 3.268 40 0 JGABMO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013064540 556262228 /nfs/dbraw/zinc/26/22/28/556262228.db2.gz CKPUPGRVWBYVPK-HXUWFJFHSA-N 1 1 470.574 3.074 40 0 JGABMO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013064540 556262230 /nfs/dbraw/zinc/26/22/30/556262230.db2.gz CKPUPGRVWBYVPK-HXUWFJFHSA-N 1 1 470.574 3.074 40 0 JGABMO 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PFYBWOJWOQPRAL-UHFFFAOYSA-N 1 1 468.579 3.294 40 0 JGABMO O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016479093 526697511 /nfs/dbraw/zinc/69/75/11/526697511.db2.gz BWRXHDMNFQPYFO-UHFFFAOYSA-N 1 1 477.630 3.264 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000022510184 527369920 /nfs/dbraw/zinc/36/99/20/527369920.db2.gz UHDNXYKFWDNBFF-UHFFFAOYSA-N 1 1 452.580 3.039 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 ZINC000044842132 527371765 /nfs/dbraw/zinc/37/17/65/527371765.db2.gz BQAVIBSEPLAWFY-XMMPIXPASA-N 1 1 480.634 3.472 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1 ZINC000044884048 527384664 /nfs/dbraw/zinc/38/46/64/527384664.db2.gz XVJYTLSDXHYDIB-UHFFFAOYSA-N 1 1 466.607 3.347 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000044947296 527386874 /nfs/dbraw/zinc/38/68/74/527386874.db2.gz WNOBQQAULSZWMV-RUZDIDTESA-N 1 1 488.569 3.453 40 0 JGABMO COc1cccc(C(C)C)c1OCC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)CC1 ZINC000000602525 553711374 /nfs/dbraw/zinc/71/13/74/553711374.db2.gz ZZMFJJDBKSYGRM-UHFFFAOYSA-N 1 1 495.580 3.089 40 0 in-vivo JGABMO Cc1ccc(C)c2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccco3)cc12 ZINC000000878549 553814406 /nfs/dbraw/zinc/81/44/06/553814406.db2.gz IUFDHKUWVFIIOU-UHFFFAOYSA-N 1 1 468.623 3.337 40 0 JGABMO COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O ZINC000009334892 555102271 /nfs/dbraw/zinc/10/22/71/555102271.db2.gz KZLWLYAZKLRSHS-VUYBDXIFSA-N 1 1 469.900 3.227 40 0 JGABMO COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O ZINC000009334892 555102273 /nfs/dbraw/zinc/10/22/73/555102273.db2.gz KZLWLYAZKLRSHS-VUYBDXIFSA-N 1 1 469.900 3.227 40 0 JGABMO Cc1cc2cc(C[N@@H+](CCCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498950 555426377 /nfs/dbraw/zinc/42/63/77/555426377.db2.gz UUAHOEPVSWLJQI-HSZRJFAPSA-N 1 1 464.570 3.354 40 0 JGABMO Cc1cc2cc(C[N@H+](CCCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498950 555426381 /nfs/dbraw/zinc/42/63/81/555426381.db2.gz UUAHOEPVSWLJQI-HSZRJFAPSA-N 1 1 464.570 3.354 40 0 JGABMO Cc1ccc2cc(C[N@@H+](CCCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C ZINC000013499148 555428460 /nfs/dbraw/zinc/42/84/60/555428460.db2.gz WBPQOQKOCZWLNZ-HSZRJFAPSA-N 1 1 464.570 3.354 40 0 JGABMO Cc1ccc2cc(C[N@H+](CCCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C ZINC000013499148 555428461 /nfs/dbraw/zinc/42/84/61/555428461.db2.gz WBPQOQKOCZWLNZ-HSZRJFAPSA-N 1 1 464.570 3.354 40 0 JGABMO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501217 555448674 /nfs/dbraw/zinc/44/86/74/555448674.db2.gz BFSADXPNZYHZDV-FQEVSTJZSA-N 1 1 496.568 3.092 40 0 JGABMO COc1cc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC ZINC000013658232 555555223 /nfs/dbraw/zinc/55/52/23/555555223.db2.gz DHGCREYINBVWTH-UHFFFAOYSA-N 1 1 498.555 3.441 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000020111267 555647808 /nfs/dbraw/zinc/64/78/08/555647808.db2.gz OUVSAAUSKWGCPS-DEOSSOPVSA-N 1 1 480.634 3.472 40 0 JGABMO CCOC(=O)c1sc(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)c(C(=O)OCC)c1C ZINC000020449573 555791041 /nfs/dbraw/zinc/79/10/41/555791041.db2.gz XWCDTFAEMHJLGS-UHFFFAOYSA-N 1 1 473.595 3.166 40 0 JGABMO CC[NH+]1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000022246434 555896443 /nfs/dbraw/zinc/89/64/43/555896443.db2.gz OQYCDBAKPVMWJD-LJQANCHMSA-N 1 1 470.422 3.047 40 0 JGABMO Cc1cccc(C)c1OC[C@H](O)C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000022914658 555969339 /nfs/dbraw/zinc/96/93/39/555969339.db2.gz XMCGFKWEPUEMIV-HSZRJFAPSA-N 1 1 487.600 3.110 40 0 JGABMO COc1cc([C@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccccc3)CC2)cc(OC)c1OC ZINC000022928722 555980196 /nfs/dbraw/zinc/98/01/96/555980196.db2.gz BZDYUSVTYRNHOD-HSZRJFAPSA-N 1 1 480.613 3.361 40 0 JGABMO COc1ccc(OC)c([C@@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000022928742 555980244 /nfs/dbraw/zinc/98/02/44/555980244.db2.gz CBZHOUKTDIVIJH-QHCPKHFHSA-N 1 1 450.587 3.353 40 0 JGABMO O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023679972 556082870 /nfs/dbraw/zinc/08/28/70/556082870.db2.gz NJGNWOZPPXUVEI-FQEVSTJZSA-N 1 1 462.015 3.085 40 0 JGABMO COc1cc2cc(C[N@H+](Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000013033540 556231732 /nfs/dbraw/zinc/23/17/32/556231732.db2.gz NFDDUGFXWSOVIH-FQEVSTJZSA-N 1 1 482.585 3.046 40 0 JGABMO COc1cc2cc(C[N@@H+](Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000013033540 556231734 /nfs/dbraw/zinc/23/17/34/556231734.db2.gz NFDDUGFXWSOVIH-FQEVSTJZSA-N 1 1 482.585 3.046 40 0 JGABMO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013064425 556261830 /nfs/dbraw/zinc/26/18/30/556261830.db2.gz HFVFERHFAYPVFZ-RBBKRZOGSA-N 1 1 494.596 3.361 40 0 JGABMO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013064425 556261832 /nfs/dbraw/zinc/26/18/32/556261832.db2.gz HFVFERHFAYPVFZ-RBBKRZOGSA-N 1 1 494.596 3.361 40 0 JGABMO Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](CC(C)C)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000019211200 556334183 /nfs/dbraw/zinc/33/41/83/556334183.db2.gz COOVLWFFMSFISQ-QFIPXVFZSA-N 1 1 460.648 3.060 40 0 JGABMO Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c12 ZINC000019236406 556337016 /nfs/dbraw/zinc/33/70/16/556337016.db2.gz PULQSBZJHYJIRB-XMMPIXPASA-N 1 1 471.609 3.485 40 0 JGABMO COCCn1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019594029 556356152 /nfs/dbraw/zinc/35/61/52/556356152.db2.gz PXUZTFGQBSNFEM-OAQYLSRUSA-N 1 1 460.504 3.246 40 0 JGABMO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000030870310 556384742 /nfs/dbraw/zinc/38/47/42/556384742.db2.gz FPVLMJLQHHXUKN-OAQYLSRUSA-N 1 1 453.624 3.138 40 0 JGABMO CC[C@H]1CCCC[N@H+]1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000030870317 556384784 /nfs/dbraw/zinc/38/47/84/556384784.db2.gz FPVLMJLQHHXUKN-NRFANRHFSA-N 1 1 453.624 3.138 40 0 JGABMO CC(=O)N1CCC([N@H+]2C[C@@H]3[C@H](C2)Oc2cc(-c4ccc(F)cc4F)ccc2C(=O)N3C)CC1 ZINC000514290195 560030349 /nfs/dbraw/zinc/03/03/49/560030349.db2.gz VBULIMMGPUOOBQ-VWNXMTODSA-N 1 1 455.505 3.160 40 0 biogenic,in-vitro JGABMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000034697595 569647525 /nfs/dbraw/zinc/64/75/25/569647525.db2.gz PNNVVBHWTLDTAA-GBPOLFSSSA-N 1 1 455.436 3.445 40 0 JGABMO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035843283 569714386 /nfs/dbraw/zinc/71/43/86/569714386.db2.gz IUUJFQRVSJGNKF-MTXNFPGFSA-N 1 1 480.362 3.497 40 0 JGABMO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000035843291 569714389 /nfs/dbraw/zinc/71/43/89/569714389.db2.gz XHZAAVNLHZCGDE-FLFXDLLNSA-N 1 1 451.910 3.088 40 0 JGABMO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000035843291 569714390 /nfs/dbraw/zinc/71/43/90/569714390.db2.gz XHZAAVNLHZCGDE-FLFXDLLNSA-N 1 1 451.910 3.088 40 0 JGABMO COc1ccc(N2CN(CCC[NH+]3CCOCC3)Cn3c(=O)c(Cc4ccccc4)c(C)nc32)cc1 ZINC000038829985 569808470 /nfs/dbraw/zinc/80/84/70/569808470.db2.gz ULYGURBKAVEKHZ-UHFFFAOYSA-N 1 1 489.620 3.242 40 0 JGABMO Cc1c(O)cccc1C1=N[C@H]([C@H](O)C[N@H+]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CO1 ZINC000039182769 569809288 /nfs/dbraw/zinc/80/92/88/569809288.db2.gz ZRYANTNFGRJTJS-ZEVUWQFRSA-N 1 1 457.615 3.002 40 0 JGABMO CCc1nn2c(nnc3c2ccn(CCC[NH+]2CCOCC2)c3=O)c1-c1ccc(Cl)cc1 ZINC000040395956 569825528 /nfs/dbraw/zinc/82/55/28/569825528.db2.gz PNOHKIRZBJOVNU-UHFFFAOYSA-N 1 1 452.946 3.044 40 0 JGABMO COCc1nn2c(ncc3c2ccn(CCC[NH+]2CCOCC2)c3=O)c1-c1ccc(Cl)cc1 ZINC000040397893 569826007 /nfs/dbraw/zinc/82/60/07/569826007.db2.gz XSCZAPSFMJXITM-UHFFFAOYSA-N 1 1 467.957 3.233 40 0 JGABMO CC(C)N1CC[N@@H+](CC2CC2)C[C@H]1c1nnc2ccc(C(=O)NCc3cccc(F)c3)cn21 ZINC000107189603 569856394 /nfs/dbraw/zinc/85/63/94/569856394.db2.gz DUDBMAHHYHDWQR-QFIPXVFZSA-N 1 1 450.562 3.276 40 0 JGABMO COc1ccc(C(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1S(=O)(=O)N(C)C ZINC000222911714 569894151 /nfs/dbraw/zinc/89/41/51/569894151.db2.gz UYTUJTJHMHLTPP-UHFFFAOYSA-N 1 1 476.986 3.379 40 0 JGABMO CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000223017928 569896961 /nfs/dbraw/zinc/89/69/61/569896961.db2.gz NGCKFPAPQBUMBH-UHFFFAOYSA-N 1 1 462.959 3.037 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223349603 569908273 /nfs/dbraw/zinc/90/82/73/569908273.db2.gz HGRIBGAHPQVYHY-UHFFFAOYSA-N 1 1 488.982 3.416 40 0 JGABMO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000223684978 569919885 /nfs/dbraw/zinc/91/98/85/569919885.db2.gz HJOLFOOSIBDFEZ-QGZVFWFLSA-N 1 1 451.618 3.032 40 0 JGABMO 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CC[NH+]1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000408561619 570201182 /nfs/dbraw/zinc/20/11/82/570201182.db2.gz UFDVTKAGVINYEN-UHFFFAOYSA-N 1 1 471.501 3.049 40 0 JGABMO C[N@H+](Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)NC3CCCCC3)O2)no1)Cc1ccccc1 ZINC000096268985 130004130 /nfs/dbraw/zinc/00/41/30/130004130.db2.gz IFCLNVGWWYNZIN-ZKMPZPQNSA-N 1 1 470.614 3.390 40 0 biogenic,in-vitro JGABMO C[N@@H+](Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)NC3CCCCC3)O2)no1)Cc1ccccc1 ZINC000096268985 130004132 /nfs/dbraw/zinc/00/41/32/130004132.db2.gz IFCLNVGWWYNZIN-ZKMPZPQNSA-N 1 1 470.614 3.390 40 0 biogenic,in-vitro JGABMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000096402877 130078821 /nfs/dbraw/zinc/07/88/21/130078821.db2.gz VLBXGJZRXFCWFI-ZQAYVECASA-N 1 1 455.436 3.445 40 0 JGABMO COc1ccc(NC(=O)c2ccc(C[N@H+]3CCC[C@H](C)C3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000044882255 524633897 /nfs/dbraw/zinc/63/38/97/524633897.db2.gz 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Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1C ZINC000000931917 553870324 /nfs/dbraw/zinc/87/03/24/553870324.db2.gz ZKEPIFZLERXDIG-UHFFFAOYSA-N 1 1 468.623 3.337 40 0 JGABMO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002134175 554061199 /nfs/dbraw/zinc/06/11/99/554061199.db2.gz XUZQJTFOHGPVPY-XHSDSOJGSA-N 1 1 466.513 3.092 40 0 JGABMO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002134175 554061202 /nfs/dbraw/zinc/06/12/02/554061202.db2.gz XUZQJTFOHGPVPY-XHSDSOJGSA-N 1 1 466.513 3.092 40 0 JGABMO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(C)cc21 ZINC000009316851 555091917 /nfs/dbraw/zinc/09/19/17/555091917.db2.gz KZGDKLQOSJUMPD-DUHPJZPXSA-N 1 1 465.937 3.397 40 0 JGABMO COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCC[NH+]4CCOCC4)c3N2)c1 ZINC000013425249 555399214 /nfs/dbraw/zinc/39/92/14/555399214.db2.gz ZMNIBSFMWQIIRB-RBUKOAKNSA-N 1 1 467.492 3.004 40 0 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CN(c1ccc(OCC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000013584803 555522612 /nfs/dbraw/zinc/52/26/12/555522612.db2.gz FWGYGNYKVQATLW-UHFFFAOYSA-N 1 1 479.602 3.235 40 0 JGABMO COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000019928589 555544293 /nfs/dbraw/zinc/54/42/93/555544293.db2.gz KDIQLARLSPQVIA-UHFFFAOYSA-N 1 1 480.634 3.136 40 0 JGABMO CC[C@@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 ZINC000013676126 555566980 /nfs/dbraw/zinc/56/69/80/555566980.db2.gz RRCLGVPTPDVWGX-LJQANCHMSA-N 1 1 451.633 3.254 40 0 JGABMO CC[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000013712333 555589733 /nfs/dbraw/zinc/58/97/33/555589733.db2.gz FHFXIVOXYHSFQY-OAQYLSRUSA-N 1 1 450.004 3.229 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 ZINC000020040524 555613439 /nfs/dbraw/zinc/61/34/39/555613439.db2.gz SDXZLMALGPBXML-RUZDIDTESA-N 1 1 488.569 3.453 40 0 JGABMO CC[N@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 ZINC000020098003 555632959 /nfs/dbraw/zinc/63/29/59/555632959.db2.gz WIALVCDQJPYQDS-XMMPIXPASA-N 1 1 499.725 3.028 40 0 JGABMO COc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccccc3OC)cc2c1 ZINC000020109216 555644935 /nfs/dbraw/zinc/64/49/35/555644935.db2.gz BOYSABSBWARCLY-UHFFFAOYSA-N 1 1 480.565 3.302 40 0 JGABMO O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022247046 555897017 /nfs/dbraw/zinc/89/70/17/555897017.db2.gz JNNWQEQNENTWGB-RUZDIDTESA-N 1 1 481.593 3.060 40 0 JGABMO CN1CC[NH+](CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 ZINC000022829953 555956255 /nfs/dbraw/zinc/95/62/55/555956255.db2.gz IARABFNLTPYVJD-VWLOTQADSA-N 1 1 487.069 3.482 40 0 JGABMO Cc1ccc(OC[C@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1C ZINC000022914605 555969480 /nfs/dbraw/zinc/96/94/80/555969480.db2.gz JXKASCDXUGQOJJ-HSZRJFAPSA-N 1 1 487.600 3.110 40 0 JGABMO 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Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c12 ZINC000019236407 556337060 /nfs/dbraw/zinc/33/70/60/556337060.db2.gz PULQSBZJHYJIRB-DEOSSOPVSA-N 1 1 471.609 3.485 40 0 JGABMO COc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000019366617 556346154 /nfs/dbraw/zinc/34/61/54/556346154.db2.gz KLKOMXZZVNTUIR-DEOSSOPVSA-N 1 1 487.608 3.185 40 0 JGABMO Cc1cccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c12 ZINC000019822761 556392459 /nfs/dbraw/zinc/39/24/59/556392459.db2.gz BCBPDCZHZZVNDF-UHFFFAOYSA-N 1 1 464.635 3.436 40 0 JGABMO CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000019822897 556392808 /nfs/dbraw/zinc/39/28/08/556392808.db2.gz SNDZAZNWAKMWLK-UHFFFAOYSA-N 1 1 468.623 3.283 40 0 JGABMO CCOc1cc(NC(=S)NCCC[NH+]2CCOCC2)c(OCC)cc1NC(=O)c1ccco1 ZINC000019823201 556393099 /nfs/dbraw/zinc/39/30/99/556393099.db2.gz LMTVCXZUKYFBAU-UHFFFAOYSA-N 1 1 476.599 3.338 40 0 JGABMO Cc1ccc2cc(CN(C(=S)NCCC[NH+]3CCOCC3)C3CCCC3)c(=O)[nH]c2c1C ZINC000019823535 556394038 /nfs/dbraw/zinc/39/40/38/556394038.db2.gz CZSCWUJCGDSCQV-UHFFFAOYSA-N 1 1 456.656 3.486 40 0 JGABMO Cc1cc2cc(CN(Cc3cccnc3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2cc1C ZINC000019824259 556395368 /nfs/dbraw/zinc/39/53/68/556395368.db2.gz ZULPXXDPJCXHQC-UHFFFAOYSA-N 1 1 479.650 3.139 40 0 JGABMO CCOc1ccc2[nH]c(=O)c(CN(C(=S)NCCC[NH+]3CCOCC3)C3CCCC3)cc2c1 ZINC000019824576 556395658 /nfs/dbraw/zinc/39/56/58/556395658.db2.gz YPFFFWJQRXBXOS-UHFFFAOYSA-N 1 1 472.655 3.268 40 0 JGABMO COc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 ZINC000019824709 556396070 /nfs/dbraw/zinc/39/60/70/556396070.db2.gz TYFUUZHEERAVHO-UHFFFAOYSA-N 1 1 494.661 3.178 40 0 JGABMO CCOC(=O)Cn1nnnc1[C@@H](CC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000008582808 562939979 /nfs/dbraw/zinc/93/99/79/562939979.db2.gz CNYFKFTZWGUOGR-OAQYLSRUSA-N 1 1 452.559 3.282 40 0 JGABMO 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3.074 40 0 JGABMO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 ZINC000019940489 555558881 /nfs/dbraw/zinc/55/88/81/555558881.db2.gz GNPHVMCZEVLZLM-UHFFFAOYSA-N 1 1 494.617 3.487 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000020036575 555610926 /nfs/dbraw/zinc/61/09/26/555610926.db2.gz YNXRJBJNDSGMPV-UHFFFAOYSA-N 1 1 452.580 3.426 40 0 JGABMO O=C(Nc1ccc(F)cc1)N(CCC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000020109257 555645338 /nfs/dbraw/zinc/64/53/38/555645338.db2.gz MRDPRCNTZZFMET-UHFFFAOYSA-N 1 1 496.539 3.195 40 0 JGABMO COc1cc2cc(CN(CCC[NH+]3CCOCC3)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC ZINC000020109236 555645345 /nfs/dbraw/zinc/64/53/45/555645345.db2.gz KCURKGYUBIRHMS-UHFFFAOYSA-N 1 1 480.565 3.302 40 0 JGABMO COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccccc3)CC2)cc(OC)c1OC ZINC000022928724 555980139 /nfs/dbraw/zinc/98/01/39/555980139.db2.gz BZDYUSVTYRNHOD-QHCPKHFHSA-N 1 1 480.613 3.361 40 0 JGABMO COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000022928717 555980160 /nfs/dbraw/zinc/98/01/60/555980160.db2.gz SWOREFISHDMMTL-HSZRJFAPSA-N 1 1 450.587 3.353 40 0 JGABMO Clc1ccccc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022929050 555980795 /nfs/dbraw/zinc/98/07/95/555980795.db2.gz PJJGVADZDCPPLD-REWPJTCUSA-N 1 1 452.990 3.413 40 0 JGABMO CNS(=O)(=O)c1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1OC ZINC000016189397 556128331 /nfs/dbraw/zinc/12/83/31/556128331.db2.gz NOWXDTDPKURKTN-UHFFFAOYSA-N 1 1 479.602 3.151 40 0 JGABMO COc1cc(-c2cc(OC)c(OC(C)=O)c3c2CC[N@H+](C)C3)c2c(c1OC(C)=O)CN(C)CC2 ZINC000024717719 556147148 /nfs/dbraw/zinc/14/71/48/556147148.db2.gz KOGWBBYWZHKKQK-UHFFFAOYSA-N 1 1 468.550 3.197 40 0 JGABMO COc1cc(-c2cc(OC)c(OC(C)=O)c3c2CC[N@@H+](C)C3)c2c(c1OC(C)=O)CN(C)CC2 ZINC000024717719 556147149 /nfs/dbraw/zinc/14/71/49/556147149.db2.gz KOGWBBYWZHKKQK-UHFFFAOYSA-N 1 1 468.550 3.197 40 0 JGABMO Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000019211168 556334218 /nfs/dbraw/zinc/33/42/18/556334218.db2.gz FAMKGMOYBZOFCY-QFIPXVFZSA-N 1 1 460.648 3.060 40 0 JGABMO COc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2c1 ZINC000019366632 556346179 /nfs/dbraw/zinc/34/61/79/556346179.db2.gz KLKOMXZZVNTUIR-XMMPIXPASA-N 1 1 487.608 3.185 40 0 JGABMO Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)n1 ZINC000030752345 556371605 /nfs/dbraw/zinc/37/16/05/556371605.db2.gz HWMNZXAVOIDZRG-UHFFFAOYSA-N 1 1 451.552 3.434 40 0 JGABMO Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000019823795 556394418 /nfs/dbraw/zinc/39/44/18/556394418.db2.gz PPDMJIFWGYBMNS-UHFFFAOYSA-N 1 1 468.623 3.337 40 0 JGABMO COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)NCCC[NH+]2CCOCC2)cc1 ZINC000019825360 556396671 /nfs/dbraw/zinc/39/66/71/556396671.db2.gz ZODMPYVPQIHKHZ-UHFFFAOYSA-N 1 1 494.661 3.444 40 0 JGABMO OC1(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC[NH+](Cc2ccccc2F)CC1 ZINC000225476956 560042788 /nfs/dbraw/zinc/04/27/88/560042788.db2.gz IAIGLQYKQXKZOR-UHFFFAOYSA-N 1 1 467.614 3.483 40 0 biogenic,in-vitro JGABMO COc1ccc(C[NH+](Cc2ccc(OC)cc2)[C@@H]2CO[C@H](CNC(=O)CC(C)(C)C)[C@H]2O)cc1 ZINC000077263756 560046403 /nfs/dbraw/zinc/04/64/03/560046403.db2.gz ROZYTLBQMGABOI-MZKUHISZSA-N 1 1 470.610 3.387 40 0 biogenic,in-vitro JGABMO C[N@H+]1[C@@H]2CCN(Cc3cccc(OC(F)(F)F)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)Nc1ccccc1 ZINC000096536598 560052448 /nfs/dbraw/zinc/05/24/48/560052448.db2.gz JQPCEYRPWWJSDW-WPYKKVEZSA-N 1 1 490.526 3.377 40 0 biogenic,in-vitro JGABMO CC1(C)[C@H](Cc2cc(CN3CCOCC3)on2)C[C@@H]1[N@H+](Cc1ccc(CO)o1)Cc1occc1CO ZINC000072320750 560077903 /nfs/dbraw/zinc/07/79/03/560077903.db2.gz GZOUYHSJSLJUBS-IBVKSMDESA-N 1 1 499.608 3.337 40 0 biogenic,in-vitro JGABMO CC1(C)[C@H](Cc2cc(CN3CCOCC3)on2)C[C@@H]1[N@@H+](Cc1ccc(CO)o1)Cc1occc1CO ZINC000072320750 560077904 /nfs/dbraw/zinc/07/79/04/560077904.db2.gz GZOUYHSJSLJUBS-IBVKSMDESA-N 1 1 499.608 3.337 40 0 biogenic,in-vitro JGABMO O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000020503891 565105987 /nfs/dbraw/zinc/10/59/87/565105987.db2.gz FDQMFYWZROBTHT-QNWVGRARSA-N 1 1 487.570 3.363 40 0 biogenic,in-vitro JGABMO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5 ZINC000034000485 569639424 /nfs/dbraw/zinc/63/94/24/569639424.db2.gz XGZZHZMWIXFATA-BNSGUOTOSA-N 1 1 476.573 3.090 40 0 JGABMO COc1cc2c(cc1OC)[C@@H](C[N@H+](C)CCCN1CCc3cc(O)c(OC)cc3CC1=O)C2 ZINC000077287245 569705567 /nfs/dbraw/zinc/70/55/67/569705567.db2.gz QBMUBWFMPCQUGQ-HXUWFJFHSA-N 1 1 454.567 3.007 40 0 in-vitro JGABMO COc1cc2c(cc1OC)[C@@H](C[N@H+](C)CCCN1CCc3cc(OC)c(O)cc3CC1=O)C2 ZINC000077287247 569705665 /nfs/dbraw/zinc/70/56/65/569705665.db2.gz BMPIAMMIUINAOW-HXUWFJFHSA-N 1 1 454.567 3.007 40 0 in-vitro JGABMO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000101342548 569793551 /nfs/dbraw/zinc/79/35/51/569793551.db2.gz RDDGNSLBYTYWLW-MUFBNLQYSA-N 1 1 493.947 3.256 40 0 JGABMO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000101342548 569793553 /nfs/dbraw/zinc/79/35/53/569793553.db2.gz RDDGNSLBYTYWLW-MUFBNLQYSA-N 1 1 493.947 3.256 40 0 JGABMO O=C(NC[C@H]1CCC[N@H+]2CCCC[C@H]12)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000103866157 569838694 /nfs/dbraw/zinc/83/86/94/569838694.db2.gz QRLCATAVPBJZDI-VLVHOKLOSA-N 1 1 465.635 3.291 40 0 JGABMO O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CC[N@H+]2CCC[C@H]2C1 ZINC000113737627 569862009 /nfs/dbraw/zinc/86/20/09/569862009.db2.gz AGPIHNZOZNKRGT-ZDUSSCGKSA-N 1 1 455.914 3.339 40 0 JGABMO CCNS(=O)(=O)c1cc(C(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)ccc1OC ZINC000222915006 569894264 /nfs/dbraw/zinc/89/42/64/569894264.db2.gz YGMQKVIYLHAFHL-UHFFFAOYSA-N 1 1 476.986 3.427 40 0 JGABMO O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCC[N@H+](Cc2ccc(F)cc2)C1 ZINC000224338733 569941121 /nfs/dbraw/zinc/94/11/21/569941121.db2.gz ZBVDDIJBVPXHAK-NRFANRHFSA-N 1 1 489.613 3.017 40 0 JGABMO Cc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224542204 569947762 /nfs/dbraw/zinc/94/77/62/569947762.db2.gz BPVYRYLLUFGJJD-UHFFFAOYSA-N 1 1 493.629 3.339 40 0 JGABMO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224580409 569949382 /nfs/dbraw/zinc/94/93/82/569949382.db2.gz QUFQQWNOCKOYEI-JOCHJYFZSA-N 1 1 494.057 3.342 40 0 JGABMO CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1cccc(C[NH+]2CCOCC2)c1 ZINC000224719504 569954661 /nfs/dbraw/zinc/95/46/61/569954661.db2.gz YPANUGPEXIBDET-UHFFFAOYSA-N 1 1 493.629 3.415 40 0 JGABMO Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc(C[NH+]2CCOCC2)c1 ZINC000224728020 569955015 /nfs/dbraw/zinc/95/50/15/569955015.db2.gz KZIYPAOMFFRNBA-UHFFFAOYSA-N 1 1 485.650 3.322 40 0 JGABMO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCOCC2)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224747488 569955897 /nfs/dbraw/zinc/95/58/97/569955897.db2.gz CEEBJCKJZVSMLT-HSZRJFAPSA-N 1 1 494.057 3.342 40 0 JGABMO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCOCC2)c2ccc(C(C)C)cc2)cc1 ZINC000408629746 569981757 /nfs/dbraw/zinc/98/17/57/569981757.db2.gz HFIMBYWGBHASNS-UHFFFAOYSA-N 1 1 473.639 3.152 40 0 JGABMO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225443797 569997108 /nfs/dbraw/zinc/99/71/08/569997108.db2.gz WQTPSAJMPKTUFJ-AWEZNQCLSA-N 1 1 472.036 3.377 40 0 JGABMO CC[C@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000225443797 569997109 /nfs/dbraw/zinc/99/71/09/569997109.db2.gz WQTPSAJMPKTUFJ-AWEZNQCLSA-N 1 1 472.036 3.377 40 0 JGABMO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000225842114 570024340 /nfs/dbraw/zinc/02/43/40/570024340.db2.gz FUDBGHLTVZNYSW-MRXNPFEDSA-N 1 1 451.618 3.032 40 0 JGABMO CC[C@@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000225842114 570024342 /nfs/dbraw/zinc/02/43/42/570024342.db2.gz FUDBGHLTVZNYSW-MRXNPFEDSA-N 1 1 451.618 3.032 40 0 JGABMO CS(=O)(=O)N(CC(=O)NCCNc1cc[nH+]c2cc(Cl)ccc12)Cc1ccc(F)cc1 ZINC000226062874 570035187 /nfs/dbraw/zinc/03/51/87/570035187.db2.gz VRLAVRNKGZHRDY-UHFFFAOYSA-N 1 1 464.950 3.017 40 0 JGABMO O=C([C@H]1CC(=O)N(c2n[nH]c3ccccc32)C1)N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@@H]34)[C@H]21 ZINC000257198613 570107374 /nfs/dbraw/zinc/10/73/74/570107374.db2.gz DIRYPNHUZPHVLT-OJFYTFCYSA-N 1 1 459.594 3.337 40 0 JGABMO CCc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CC[NH+](C)CC3)C2)on1 ZINC000257209927 570110929 /nfs/dbraw/zinc/11/09/29/570110929.db2.gz BSLFQTLSEAMBCR-VWLOTQADSA-N 1 1 489.016 3.356 40 0 JGABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000257222620 570114865 /nfs/dbraw/zinc/11/48/65/570114865.db2.gz DUAWMRYHXNUXNG-MCEYFSPLSA-N 1 1 477.565 3.068 40 0 JGABMO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@H+]2CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000257222620 570114867 /nfs/dbraw/zinc/11/48/67/570114867.db2.gz DUAWMRYHXNUXNG-MCEYFSPLSA-N 1 1 477.565 3.068 40 0 JGABMO Cc1ccccc1S(=O)(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257224302 570115386 /nfs/dbraw/zinc/11/53/86/570115386.db2.gz FBFFGQUYYCXLOV-SANMLTNESA-N 1 1 485.650 3.009 40 0 JGABMO Cc1noc(C)c1CC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[N@@H+]1CCc2ccccc2C1 ZINC000257227837 570116411 /nfs/dbraw/zinc/11/64/11/570116411.db2.gz FRDNMUQHCDSYBD-KAHCWPQKSA-N 1 1 479.552 3.097 40 0 JGABMO Cc1noc(C)c1CC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[N@H+]1CCc2ccccc2C1 ZINC000257227837 570116412 /nfs/dbraw/zinc/11/64/12/570116412.db2.gz FRDNMUQHCDSYBD-KAHCWPQKSA-N 1 1 479.552 3.097 40 0 JGABMO CCc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CC[NH+](C)CC3)C2)no1 ZINC000257228164 570116564 /nfs/dbraw/zinc/11/65/64/570116564.db2.gz FSOSPOSHCTZYJV-VWLOTQADSA-N 1 1 489.016 3.356 40 0 JGABMO CCCn1c2ccc(NC(=O)C[N@@H+]3CC[C@@H]4[C@H](C3)[C@@H](c3ccccc3)CN4C(C)=O)cc2oc1=O ZINC000257232713 570117815 /nfs/dbraw/zinc/11/78/15/570117815.db2.gz GMBJRKGDQCPYCA-DNVJHFABSA-N 1 1 476.577 3.279 40 0 JGABMO CCCn1c2ccc(NC(=O)C[N@H+]3CC[C@@H]4[C@H](C3)[C@@H](c3ccccc3)CN4C(C)=O)cc2oc1=O ZINC000257232713 570117817 /nfs/dbraw/zinc/11/78/17/570117817.db2.gz GMBJRKGDQCPYCA-DNVJHFABSA-N 1 1 476.577 3.279 40 0 JGABMO COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2ccc(CNC(=O)c3cccnc3)cc2)cc1 ZINC000257237124 570119388 /nfs/dbraw/zinc/11/93/88/570119388.db2.gz HFHGXWKELXJKHI-IZZNHLLZSA-N 1 1 472.589 3.024 40 0 JGABMO CC(=O)N[C@]12CN(CC(=O)NCc3ccc4[nH]c(C)c(C)c4c3)[C@H](c3ccccc3)[C@H]1CC[N@H+](C)C2 ZINC000257240174 570120216 /nfs/dbraw/zinc/12/02/16/570120216.db2.gz HSKOCVRHIXVECT-MOZWKJSSSA-N 1 1 487.648 3.284 40 0 JGABMO Fc1ccc(Oc2nccnc2[C@@H]2CCC[N@H+](Cc3ccnc(N4CCOCC4)n3)C2)cc1 ZINC000257241142 570120496 /nfs/dbraw/zinc/12/04/96/570120496.db2.gz HWTLWCLZCIMUTC-GOSISDBHSA-N 1 1 450.518 3.414 40 0 JGABMO Fc1ccc(Oc2nccnc2[C@@H]2CCC[N@@H+](Cc3ccnc(N4CCOCC4)n3)C2)cc1 ZINC000257241142 570120498 /nfs/dbraw/zinc/12/04/98/570120498.db2.gz HWTLWCLZCIMUTC-GOSISDBHSA-N 1 1 450.518 3.414 40 0 JGABMO CCn1c2ccc(NC(=O)C[N@@H+]3CCOC[C@H](Cc4ccc5ccncc5c4)C3)cc2oc1=O ZINC000257244313 570121277 /nfs/dbraw/zinc/12/12/77/570121277.db2.gz IKTLIHXKYNCIIS-LJQANCHMSA-N 1 1 460.534 3.292 40 0 JGABMO CCn1c2ccc(NC(=O)C[N@H+]3CCOC[C@H](Cc4ccc5ccncc5c4)C3)cc2oc1=O ZINC000257244313 570121278 /nfs/dbraw/zinc/12/12/78/570121278.db2.gz IKTLIHXKYNCIIS-LJQANCHMSA-N 1 1 460.534 3.292 40 0 JGABMO CNC(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2ccncc2)c1 ZINC000257265036 570127956 /nfs/dbraw/zinc/12/79/56/570127956.db2.gz LXAIKJSXELPICR-VWLOTQADSA-N 1 1 457.578 3.075 40 0 JGABMO CNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2ccncc2)c1 ZINC000257265036 570127957 /nfs/dbraw/zinc/12/79/57/570127957.db2.gz LXAIKJSXELPICR-VWLOTQADSA-N 1 1 457.578 3.075 40 0 JGABMO CC(=O)N[C@]12C[N@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1cccc(Nc3ncccn3)c1)C2 ZINC000257271058 570129847 /nfs/dbraw/zinc/12/98/47/570129847.db2.gz MWPQCVDICZPWMQ-OASJLCFRSA-N 1 1 470.577 3.244 40 0 JGABMO Cc1cc2c(cc1C[N@H+]1C[C@@H](c3ccc(F)c(F)c3)[C@]3(C1)CCCC(=O)N3)n(C)c(=O)n2C ZINC000257273752 570130756 /nfs/dbraw/zinc/13/07/56/570130756.db2.gz NIBGCUKKWKNPCW-AVRWGWEMSA-N 1 1 454.521 3.102 40 0 JGABMO CCOc1ccccc1OC[C@H](O)C[N@@H+](C)Cc1ccc(OCCCN2CCCC2=O)cc1 ZINC000257278753 570132295 /nfs/dbraw/zinc/13/22/95/570132295.db2.gz ODNHSEGYRFOMSZ-JOCHJYFZSA-N 1 1 456.583 3.348 40 0 JGABMO COc1ccc(NC(=O)C[N@@H+]2C[C@@H]3CCCCN(C(=O)c4cccc(OC)c4OC)[C@@H]3C2)cc1 ZINC000257296127 570137274 /nfs/dbraw/zinc/13/72/74/570137274.db2.gz RBJSTAKTGCNDOP-PGRDOPGGSA-N 1 1 467.566 3.278 40 0 JGABMO COc1ccc(NC(=O)C[N@H+]2C[C@@H]3CCCCN(C(=O)c4cccc(OC)c4OC)[C@@H]3C2)cc1 ZINC000257296127 570137275 /nfs/dbraw/zinc/13/72/75/570137275.db2.gz RBJSTAKTGCNDOP-PGRDOPGGSA-N 1 1 467.566 3.278 40 0 JGABMO C[N@@H+]1CCO[C@](Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cncc4ccccc43)C2)C1 ZINC000257300320 570138520 /nfs/dbraw/zinc/13/85/20/570138520.db2.gz RTVGJGHUXCOOPK-FIPFOOKPSA-N 1 1 459.590 3.196 40 0 JGABMO C[N@H+]1CCO[C@](Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cncc4ccccc43)C2)C1 ZINC000257300320 570138521 /nfs/dbraw/zinc/13/85/21/570138521.db2.gz RTVGJGHUXCOOPK-FIPFOOKPSA-N 1 1 459.590 3.196 40 0 JGABMO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@@H+]2CC(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000257300495 570138622 /nfs/dbraw/zinc/13/86/22/570138622.db2.gz RUNGAIHXSYEHQC-CHZKFRDHSA-N 1 1 465.550 3.279 40 0 JGABMO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@H+]2CC(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000257300495 570138623 /nfs/dbraw/zinc/13/86/23/570138623.db2.gz RUNGAIHXSYEHQC-CHZKFRDHSA-N 1 1 465.550 3.279 40 0 JGABMO CO[C@@]1(COc2ccccc2F)CCC[N@@H+](CC(=O)NCc2nc3ccccc3n2C)CC1 ZINC000257300743 570138645 /nfs/dbraw/zinc/13/86/45/570138645.db2.gz RVNMWJNKDJYVNU-VWLOTQADSA-N 1 1 454.546 3.279 40 0 JGABMO CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccc(F)cc2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000257302795 570139197 /nfs/dbraw/zinc/13/91/97/570139197.db2.gz SELHHKANAIKKAM-LWSSLDFYSA-N 1 1 471.573 3.422 40 0 JGABMO Fc1ccccc1Oc1nccnc1[C@H]1CCC[N@H+](Cc2ccnc(N3CCOCC3)n2)C1 ZINC000257304180 570139595 /nfs/dbraw/zinc/13/95/95/570139595.db2.gz SKKAKPCCSSGPNK-SFHVURJKSA-N 1 1 450.518 3.414 40 0 JGABMO Fc1ccccc1Oc1nccnc1[C@H]1CCC[N@@H+](Cc2ccnc(N3CCOCC3)n2)C1 ZINC000257304180 570139596 /nfs/dbraw/zinc/13/95/96/570139596.db2.gz SKKAKPCCSSGPNK-SFHVURJKSA-N 1 1 450.518 3.414 40 0 JGABMO Cc1cc(OC[C@]2(O)CCC[N@H+](CC(=O)NCc3ccc4c(c3)OCO4)C2)cc(C)c1Cl ZINC000257314126 570142692 /nfs/dbraw/zinc/14/26/92/570142692.db2.gz UVKVJDUMNUMOBI-DEOSSOPVSA-N 1 1 460.958 3.208 40 0 JGABMO Cc1cc(OC[C@]2(O)CCC[N@@H+](CC(=O)NCc3ccc4c(c3)OCO4)C2)cc(C)c1Cl ZINC000257314126 570142693 /nfs/dbraw/zinc/14/26/93/570142693.db2.gz UVKVJDUMNUMOBI-DEOSSOPVSA-N 1 1 460.958 3.208 40 0 JGABMO C[N@H+]1CCN(C(=O)c2ccccc2CN2CCOCC2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257320861 570144627 /nfs/dbraw/zinc/14/46/27/570144627.db2.gz VYXBGLNSVDODQT-QFIPXVFZSA-N 1 1 458.606 3.314 40 0 JGABMO COCCNc1nc([C@@H]2CCC[N@H+](CC(=O)Nc3c(C)nn(C)c3C)C2)cc2ccccc21 ZINC000257324854 570145988 /nfs/dbraw/zinc/14/59/88/570145988.db2.gz WQMHVLKCMXFFNH-HXUWFJFHSA-N 1 1 450.587 3.462 40 0 JGABMO COCCNc1nc([C@@H]2CCC[N@@H+](CC(=O)Nc3c(C)nn(C)c3C)C2)cc2ccccc21 ZINC000257324854 570145990 /nfs/dbraw/zinc/14/59/90/570145990.db2.gz WQMHVLKCMXFFNH-HXUWFJFHSA-N 1 1 450.587 3.462 40 0 JGABMO C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3cccc(Cl)c3)CCO2)CC1 ZINC000257327432 570146760 /nfs/dbraw/zinc/14/67/60/570146760.db2.gz XBIVVTBGTJWJJX-RUZDIDTESA-N 1 1 475.992 3.293 40 0 JGABMO C[NH+]1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)Cc3cccnc3)CC2)CC1 ZINC000257333164 570148412 /nfs/dbraw/zinc/14/84/12/570148412.db2.gz YALHIMSLUHQFFW-UHFFFAOYSA-N 1 1 485.028 3.129 40 0 JGABMO CC[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000260529591 570154241 /nfs/dbraw/zinc/15/42/41/570154241.db2.gz OCGOULNGMGZOPG-ZEQRLZLVSA-N 1 1 463.688 3.432 40 0 JGABMO COc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 ZINC000408542812 570191978 /nfs/dbraw/zinc/19/19/78/570191978.db2.gz ASELASFOBHCLQO-UHFFFAOYSA-N 1 1 497.592 3.374 40 0 JGABMO COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000408587526 570208367 /nfs/dbraw/zinc/20/83/67/570208367.db2.gz DOBIPNUQXNBZBE-UHFFFAOYSA-N 1 1 492.041 3.094 40 0 JGABMO Cc1cccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c12 ZINC000001224317 194075969 /nfs/dbraw/zinc/07/59/69/194075969.db2.gz JRSLZYMPWMMECH-UHFFFAOYSA-N 1 1 454.596 3.029 40 0 JGABMO Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 ZINC000012717566 195097349 /nfs/dbraw/zinc/09/73/49/195097349.db2.gz FWUCHUJKZXFCJG-UHFFFAOYSA-N 1 1 479.629 3.053 40 0 JGABMO COCCn1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000096295692 130051201 /nfs/dbraw/zinc/05/12/01/130051201.db2.gz PXUZTFGQBSNFEM-NRFANRHFSA-N 1 1 460.504 3.246 40 0 JGABMO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000096402879 130079313 /nfs/dbraw/zinc/07/93/13/130079313.db2.gz JPXBQLTVTVRGNQ-SCNJEZMNSA-N 1 1 493.585 3.200 40 0 JGABMO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000096402879 130079315 /nfs/dbraw/zinc/07/93/15/130079315.db2.gz JPXBQLTVTVRGNQ-SCNJEZMNSA-N 1 1 493.585 3.200 40 0 JGABMO CC(C)[C@H]1Oc2ccccc2N(CC(=O)N(CCC[NH+]2CCOCC2)Cc2ccc(F)cc2)C1=O ZINC000019446110 519828851 /nfs/dbraw/zinc/82/88/51/519828851.db2.gz QRCCDMGWLPZRNT-AREMUKBSSA-N 1 1 483.584 3.327 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 ZINC000044880212 527369823 /nfs/dbraw/zinc/36/98/23/527369823.db2.gz HIMGFFOUIHVREK-UHFFFAOYSA-N 1 1 470.570 3.178 40 0 JGABMO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000008970222 554843614 /nfs/dbraw/zinc/84/36/14/554843614.db2.gz DPWAJXDWGSQAJN-NZQNYPKQSA-N 1 1 472.328 3.433 40 0 JGABMO COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000008970222 554843616 /nfs/dbraw/zinc/84/36/16/554843616.db2.gz DPWAJXDWGSQAJN-NZQNYPKQSA-N 1 1 472.328 3.433 40 0 JGABMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009087493 554889471 /nfs/dbraw/zinc/88/94/71/554889471.db2.gz IUUJFQRVSJGNKF-FDGPYGQJSA-N 1 1 480.362 3.497 40 0 JGABMO COCCn1nnnc1[C@H](C(C)C)[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000013498697 555423847 /nfs/dbraw/zinc/42/38/47/555423847.db2.gz YHNRZDLHMVDWFP-QFIPXVFZSA-N 1 1 454.575 3.312 40 0 JGABMO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000019940483 555558873 /nfs/dbraw/zinc/55/88/73/555558873.db2.gz WFXIKVGISQBKAU-UHFFFAOYSA-N 1 1 494.617 3.487 40 0 JGABMO CC[C@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 ZINC000013676129 555567007 /nfs/dbraw/zinc/56/70/07/555567007.db2.gz RRCLGVPTPDVWGX-IBGZPJMESA-N 1 1 451.633 3.254 40 0 JGABMO CCOc1cc(NC(=S)NCCC[NH+]2CCOCC2)c(OCC)cc1NC(=O)CC(C)C ZINC000020082065 555630597 /nfs/dbraw/zinc/63/05/97/555630597.db2.gz XIAYCFFQGRGRTE-UHFFFAOYSA-N 1 1 466.648 3.477 40 0 JGABMO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000020106902 555640595 /nfs/dbraw/zinc/64/05/95/555640595.db2.gz OCGOULNGMGZOPG-DNQXCXABSA-N 1 1 463.688 3.432 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 ZINC000014135403 555703389 /nfs/dbraw/zinc/70/33/89/555703389.db2.gz SKHHLHYRMCDDQP-UHFFFAOYSA-N 1 1 470.422 3.348 40 0 JGABMO COc1ccc(CNC(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CN3CCCCC3)on2)cc1OC ZINC000012482516 555985781 /nfs/dbraw/zinc/98/57/81/555985781.db2.gz YZVLAMFDUZFJGN-SFTDATJTSA-N 1 1 470.614 3.152 40 0 biogenic,in-vitro JGABMO Cc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 ZINC000026100114 556241196 /nfs/dbraw/zinc/24/11/96/556241196.db2.gz SQECHGDHHJOGEX-UHFFFAOYSA-N 1 1 478.662 3.478 40 0 JGABMO Cc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccccc3)cc2c1 ZINC000026100087 556241266 /nfs/dbraw/zinc/24/12/66/556241266.db2.gz PHUFQALFQBSLGL-UHFFFAOYSA-N 1 1 464.635 3.436 40 0 JGABMO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013064541 556262372 /nfs/dbraw/zinc/26/23/72/556262372.db2.gz CKPUPGRVWBYVPK-FQEVSTJZSA-N 1 1 470.574 3.074 40 0 JGABMO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013064541 556262374 /nfs/dbraw/zinc/26/23/74/556262374.db2.gz CKPUPGRVWBYVPK-FQEVSTJZSA-N 1 1 470.574 3.074 40 0 JGABMO Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CC[N@H+]4CCC[C@@H]4C3)c(=O)[nH]c2c1 ZINC000019569226 556355234 /nfs/dbraw/zinc/35/52/34/556355234.db2.gz KNIFUAJPFWFPFQ-BWKNWUBXSA-N 1 1 469.593 3.049 40 0 JGABMO Cc1cccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c12 ZINC000019822767 556392449 /nfs/dbraw/zinc/39/24/49/556392449.db2.gz XIEVZNLBQCBMBA-UHFFFAOYSA-N 1 1 478.662 3.478 40 0 JGABMO COc1ccc2[nH]c(=O)c(CN(C(=S)NCCC[NH+]3CCOCC3)C3CCCCC3)cc2c1 ZINC000019824796 556396115 /nfs/dbraw/zinc/39/61/15/556396115.db2.gz CHCZFDNVVDIXIG-UHFFFAOYSA-N 1 1 472.655 3.268 40 0 JGABMO CN1CCN(Cc2nc(C3(O)CC[NH+](Cc4ccccc4C(F)(F)F)CC3)cs2)CC1 ZINC000225472144 560043204 /nfs/dbraw/zinc/04/32/04/560043204.db2.gz CBYFUEIQNQIWDG-UHFFFAOYSA-N 1 1 454.562 3.393 40 0 biogenic,in-vitro JGABMO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000035339384 569681300 /nfs/dbraw/zinc/68/13/00/569681300.db2.gz YKXRKFZTQYQNBK-MVOHMCPASA-N 1 1 479.920 3.005 40 0 JGABMO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@@]32C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000035339384 569681301 /nfs/dbraw/zinc/68/13/01/569681301.db2.gz YKXRKFZTQYQNBK-MVOHMCPASA-N 1 1 479.920 3.005 40 0 JGABMO 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CCOc1ccccc1N(CC(=O)N1CC[NH+](CC)CC1)S(=O)(=O)c1ccc(SC)cc1 ZINC000113937351 569862471 /nfs/dbraw/zinc/86/24/71/569862471.db2.gz IEQBOABYUGBPBR-UHFFFAOYSA-N 1 1 477.652 3.167 40 0 JGABMO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223095816 569899346 /nfs/dbraw/zinc/89/93/46/569899346.db2.gz NKHAMGLBYKNWOD-INIZCTEOSA-N 1 1 472.036 3.377 40 0 JGABMO CC[C@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223095816 569899347 /nfs/dbraw/zinc/89/93/47/569899347.db2.gz NKHAMGLBYKNWOD-INIZCTEOSA-N 1 1 472.036 3.377 40 0 JGABMO COc1cccc(N(CCCC(=O)NCc2ccc(-n3cc[nH+]c3C)cc2)S(C)(=O)=O)c1 ZINC000223909863 569926998 /nfs/dbraw/zinc/92/69/98/569926998.db2.gz IJISNEGFRJTPNL-UHFFFAOYSA-N 1 1 456.568 3.052 40 0 JGABMO Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000224562442 569948538 /nfs/dbraw/zinc/94/85/38/569948538.db2.gz ARANQPSTOKFRJU-UHFFFAOYSA-N 1 1 485.650 3.178 40 0 JGABMO COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(-n2cc[nH+]c2C)cc1 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570127918 /nfs/dbraw/zinc/12/79/18/570127918.db2.gz LXAIKJSXELPICR-RUZDIDTESA-N 1 1 457.578 3.075 40 0 JGABMO C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)CCCc1cn[nH]c1 ZINC000257279450 570132570 /nfs/dbraw/zinc/13/25/70/570132570.db2.gz OGSWRTINNGJYKT-KUSCKROYSA-N 1 1 466.557 3.069 40 0 JGABMO CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCC[N@@H+]2Cc2ccnc(N3CCOCC3)n2)n1 ZINC000257281346 570133149 /nfs/dbraw/zinc/13/31/49/570133149.db2.gz OOTUQGQOYXPBHO-QFIPXVFZSA-N 1 1 463.561 3.312 40 0 JGABMO CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCC[N@H+]2Cc2ccnc(N3CCOCC3)n2)n1 ZINC000257281346 570133151 /nfs/dbraw/zinc/13/31/51/570133151.db2.gz OOTUQGQOYXPBHO-QFIPXVFZSA-N 1 1 463.561 3.312 40 0 JGABMO CC(=O)Nc1cccc([C@@H]2C[N@@H+](Cc3ccnc(N4CCCC4)n3)C[C@]23CCCCC(=O)N3)c1 ZINC000257285732 570134324 /nfs/dbraw/zinc/13/43/24/570134324.db2.gz PINYPGPREAAJFY-JYFHCDHNSA-N 1 1 462.598 3.064 40 0 JGABMO CO[C@]1(COc2ccc(C)cc2)CCC[N@@H+](CC(=O)NCc2nc3ccccc3n2C)CC1 ZINC000257296605 570137516 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/nfs/dbraw/zinc/15/24/24/570152424.db2.gz XMSFEPJNOCSHQN-JOCHJYFZSA-N 1 1 493.629 3.449 40 0 JGABMO Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)c(C)c1 ZINC000408560378 570200301 /nfs/dbraw/zinc/20/03/01/570200301.db2.gz OURKVMAMGITIEP-XMMPIXPASA-N 1 1 469.651 3.357 40 0 JGABMO Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCCC[NH+]2CCOCC2)CC1=O ZINC000408576981 570206036 /nfs/dbraw/zinc/20/60/36/570206036.db2.gz HUMUIZHQACKOLS-IBGZPJMESA-N 1 1 499.011 3.092 40 0 JGABMO COc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 ZINC000000879715 193942678 /nfs/dbraw/zinc/94/26/78/193942678.db2.gz NROLSDGPYINCLM-UHFFFAOYSA-N 1 1 472.655 3.268 40 0 JGABMO CC(C)(C)n1nnnc1C[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001373733 194107580 /nfs/dbraw/zinc/10/75/80/194107580.db2.gz GNVZGLMULXMBNF-UHFFFAOYSA-N 1 1 452.559 3.376 40 0 JGABMO CC(C)(C)n1nnnc1C[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001373733 194107583 /nfs/dbraw/zinc/10/75/83/194107583.db2.gz GNVZGLMULXMBNF-UHFFFAOYSA-N 1 1 452.559 3.376 40 0 JGABMO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@H+](C)C3CCCCC3)cc2c1 ZINC000057584857 195351015 /nfs/dbraw/zinc/35/10/15/195351015.db2.gz UQRJBDWEUUNAMU-SIKLNZKXSA-N 1 1 452.559 3.056 40 0 JGABMO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+](C)C3CCCCC3)cc2c1 ZINC000057584857 195351018 /nfs/dbraw/zinc/35/10/18/195351018.db2.gz UQRJBDWEUUNAMU-SIKLNZKXSA-N 1 1 452.559 3.056 40 0 JGABMO COc1ccc2[nH]c(=O)c(C[N@H+](Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc2c1 ZINC000057607890 195353146 /nfs/dbraw/zinc/35/31/46/195353146.db2.gz SXDCRIZEUQJFKQ-NRFANRHFSA-N 1 1 452.559 3.037 40 0 JGABMO COc1ccc2[nH]c(=O)c(C[N@@H+](Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc2c1 ZINC000057607890 195353149 /nfs/dbraw/zinc/35/31/49/195353149.db2.gz SXDCRIZEUQJFKQ-NRFANRHFSA-N 1 1 452.559 3.037 40 0 JGABMO C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000057774407 195359741 /nfs/dbraw/zinc/35/97/41/195359741.db2.gz PKTBYPYQNLJXNN-VQIMIIECSA-N 1 1 451.589 3.247 40 0 JGABMO Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000019823801 524340442 /nfs/dbraw/zinc/34/04/42/524340442.db2.gz PKANAXZIWOMEDS-UHFFFAOYSA-N 1 1 479.650 3.139 40 0 JGABMO COc1ccc([C@H]2N(C(=O)C[NH+]3CCCC3)[C@H](C)CN2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000020368144 525427720 /nfs/dbraw/zinc/42/77/20/525427720.db2.gz SBOLVKUVUNSABG-NTKDMRAZSA-N 1 1 457.596 3.020 40 0 JGABMO COc1ccc([C@H]2N(S(=O)(=O)c3ccc(C)cc3)C[C@@H](C)N2C(=O)C[NH+]2CCCCC2)cc1 ZINC000006198804 525428282 /nfs/dbraw/zinc/42/82/82/525428282.db2.gz ZKORECTUQXSUGF-NLFFAJNJSA-N 1 1 471.623 3.410 40 0 JGABMO COc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)Nc3ccccc3)cc2c1 ZINC000000880024 553816771 /nfs/dbraw/zinc/81/67/71/553816771.db2.gz SIUQSSHENVQPOG-UHFFFAOYSA-N 1 1 466.607 3.458 40 0 JGABMO CCOC(=O)Cn1nnnc1C[N@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000000927065 553863715 /nfs/dbraw/zinc/86/37/15/553863715.db2.gz MYMDRIIBFQCURC-UHFFFAOYSA-N 1 1 452.559 3.029 40 0 JGABMO CCOC(=O)Cn1nnnc1C[N@@H+](Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000000927065 553863718 /nfs/dbraw/zinc/86/37/18/553863718.db2.gz MYMDRIIBFQCURC-UHFFFAOYSA-N 1 1 452.559 3.029 40 0 JGABMO Cc1cc(C)c2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccco3)cc2c1 ZINC000000931455 553869563 /nfs/dbraw/zinc/86/95/63/553869563.db2.gz ZCKIFZYCTNWXMQ-UHFFFAOYSA-N 1 1 468.623 3.337 40 0 JGABMO C[NH+]1CCN(c2ccc3[nH]c(-c4ccc5nc(-c6ccc(S(N)(=O)=O)cc6)[nH]c5c4)nc3c2)CC1 ZINC000002384699 554176981 /nfs/dbraw/zinc/17/69/81/554176981.db2.gz CSUDUNKPOSIFJZ-UHFFFAOYSA-N 1 1 487.589 3.172 40 0 JGABMO CC(=O)N1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)Nc5cccc(F)c5)c43)C2)CC1 ZINC000008300432 554565829 /nfs/dbraw/zinc/56/58/29/554565829.db2.gz QWBZVNHJLZKKGG-ZWKOTPCHSA-N 1 1 467.545 3.061 40 0 biogenic,in-vitro JGABMO COc1ccc2cc(C[N@H+](CCCO)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498754 555424371 /nfs/dbraw/zinc/42/43/71/555424371.db2.gz AHOKOYNDHFIXIL-QFIPXVFZSA-N 1 1 454.575 3.220 40 0 JGABMO COc1ccc2cc(C[N@@H+](CCCO)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498754 555424374 /nfs/dbraw/zinc/42/43/74/555424374.db2.gz AHOKOYNDHFIXIL-QFIPXVFZSA-N 1 1 454.575 3.220 40 0 JGABMO Cc1ccc2cc(C[N@@H+](CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C ZINC000013499149 555428450 /nfs/dbraw/zinc/42/84/50/555428450.db2.gz WBPQOQKOCZWLNZ-QHCPKHFHSA-N 1 1 464.570 3.354 40 0 JGABMO Cc1ccc2cc(C[N@H+](CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C ZINC000013499149 555428451 /nfs/dbraw/zinc/42/84/51/555428451.db2.gz WBPQOQKOCZWLNZ-QHCPKHFHSA-N 1 1 464.570 3.354 40 0 JGABMO O=C(C[NH+]1CCC(Nc2nc3c(c(=O)[nH]2)CCC3)CC1)NC(c1ccccc1)c1ccccc1 ZINC000013564758 555499771 /nfs/dbraw/zinc/49/97/71/555499771.db2.gz WUYUVCSASHOXHN-UHFFFAOYSA-N 1 1 457.578 3.041 40 0 JGABMO CCOc1ccc(N([C@H](C)C(=O)NCc2ccccc2-n2cc[nH+]c2C)S(C)(=O)=O)cc1 ZINC000020048676 555618520 /nfs/dbraw/zinc/61/85/20/555618520.db2.gz UPUKHQUUUNFHOF-QGZVFWFLSA-N 1 1 456.568 3.050 40 0 JGABMO COc1cc2cc(CN(CCC[NH+]3CCOCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1OC ZINC000020109237 555645195 /nfs/dbraw/zinc/64/51/95/555645195.db2.gz BEIRPNWIZTWJME-UHFFFAOYSA-N 1 1 486.613 3.112 40 0 JGABMO CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022231269 555889677 /nfs/dbraw/zinc/88/96/77/555889677.db2.gz CEYKSWJOBHTVFG-UHFFFAOYSA-N 1 1 493.629 3.376 40 0 JGABMO O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022247043 555897028 /nfs/dbraw/zinc/89/70/28/555897028.db2.gz JNNWQEQNENTWGB-VWLOTQADSA-N 1 1 481.593 3.060 40 0 JGABMO Cc1cc(C)cc(OC[C@@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c1 ZINC000022914610 555969433 /nfs/dbraw/zinc/96/94/33/555969433.db2.gz VAEMEVUJAKUWSL-QHCPKHFHSA-N 1 1 487.600 3.110 40 0 JGABMO c1ccc(C[NH+]2CCN([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)c3ccccc3)CC2)cc1 ZINC000022929672 555982098 /nfs/dbraw/zinc/98/20/98/555982098.db2.gz OYWIFTCWWDWIIN-SANMLTNESA-N 1 1 468.561 3.357 40 0 JGABMO COc1ccc(CCn2nnnc2[C@@H](C(C)C)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000022929970 555983121 /nfs/dbraw/zinc/98/31/21/555983121.db2.gz IZAHOFTZNAVCDI-RUZDIDTESA-N 1 1 464.614 3.448 40 0 JGABMO COc1cc2cc(C[N@H+](Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000013033542 556232035 /nfs/dbraw/zinc/23/20/35/556232035.db2.gz NFDDUGFXWSOVIH-HXUWFJFHSA-N 1 1 482.585 3.046 40 0 JGABMO COc1cc2cc(C[N@@H+](Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000013033542 556232039 /nfs/dbraw/zinc/23/20/39/556232039.db2.gz NFDDUGFXWSOVIH-HXUWFJFHSA-N 1 1 482.585 3.046 40 0 JGABMO COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC[NH+](C)CC1)c1cc(Cl)cc(Cl)c1 ZINC000025767204 556233251 /nfs/dbraw/zinc/23/32/51/556233251.db2.gz KBAAWLZVQWGUSW-UHFFFAOYSA-N 1 1 486.421 3.280 40 0 JGABMO CC[C@@H](c1nnnn1CCOC)[N@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013064370 556261878 /nfs/dbraw/zinc/26/18/78/556261878.db2.gz ODHBJWMSVCWXKO-DEOSSOPVSA-N 1 1 476.581 3.366 40 0 JGABMO CC[C@@H](c1nnnn1CCOC)[N@@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013064370 556261880 /nfs/dbraw/zinc/26/18/80/556261880.db2.gz ODHBJWMSVCWXKO-DEOSSOPVSA-N 1 1 476.581 3.366 40 0 JGABMO Cc1cc2cc(CN(Cc3ccco3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2cc1C ZINC000019824256 556395372 /nfs/dbraw/zinc/39/53/72/556395372.db2.gz QVAQZXYRGDBRFU-UHFFFAOYSA-N 1 1 468.623 3.337 40 0 JGABMO COc1ccc2cc(CN(Cc3ccccc3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1 ZINC000019824586 556395666 /nfs/dbraw/zinc/39/56/66/556395666.db2.gz JRZOGBCHDOQDNX-UHFFFAOYSA-N 1 1 480.634 3.136 40 0 JGABMO C[N@H+]1[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1cccs1 ZINC000035442460 560080013 /nfs/dbraw/zinc/08/00/13/560080013.db2.gz TUYWOKNBIHNKHL-DWLFOUALSA-N 1 1 494.583 3.237 40 0 biogenic,in-vitro JGABMO COCC(=O)Nc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(NC(C)=O)cc3)n2)cn1 ZINC000035425695 560080306 /nfs/dbraw/zinc/08/03/06/560080306.db2.gz QLFKSJULFVHILY-IBGZPJMESA-N 1 1 450.499 3.012 40 0 biogenic,in-vitro JGABMO COCC(=O)Nc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(NC(C)=O)cc3)n2)cn1 ZINC000035425695 560080307 /nfs/dbraw/zinc/08/03/07/560080307.db2.gz QLFKSJULFVHILY-IBGZPJMESA-N 1 1 450.499 3.012 40 0 biogenic,in-vitro JGABMO COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3ccccc3)nn2C)c1 ZINC000008635281 560210072 /nfs/dbraw/zinc/21/00/72/560210072.db2.gz YQDBLWDMZUIFGZ-VWPQPMDRSA-N 1 1 496.633 3.261 40 0 biogenic,in-vitro JGABMO COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(-c3ccccc3)nn2C)c1 ZINC000008635281 560210074 /nfs/dbraw/zinc/21/00/74/560210074.db2.gz YQDBLWDMZUIFGZ-VWPQPMDRSA-N 1 1 496.633 3.261 40 0 biogenic,in-vitro JGABMO CC(=O)c1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)CC2)cc1 ZINC000061997547 569609771 /nfs/dbraw/zinc/60/97/71/569609771.db2.gz KSGJBVQUBIUZTG-WPULBCGOSA-N 1 1 452.595 3.296 40 0 JGABMO O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000033716487 569631545 /nfs/dbraw/zinc/63/15/45/569631545.db2.gz XYXLTWURYCPFPF-BZDHPDOMSA-N 1 1 470.298 3.019 40 0 JGABMO O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]1[C@H]1CCC[N@H+]12 ZINC000033716487 569631547 /nfs/dbraw/zinc/63/15/47/569631547.db2.gz XYXLTWURYCPFPF-BZDHPDOMSA-N 1 1 470.298 3.019 40 0 JGABMO COc1ccc([C@H]2N(C(=O)C[NH+]3CCCC3)[C@@H](C)CN2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000035877079 569719781 /nfs/dbraw/zinc/71/97/81/569719781.db2.gz SBOLVKUVUNSABG-YADARESESA-N 1 1 457.596 3.020 40 0 JGABMO Fc1ccccc1[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000096901053 569743630 /nfs/dbraw/zinc/74/36/30/569743630.db2.gz NPFJSHWFQCKVOT-AREMUKBSSA-N 1 1 486.551 3.496 40 0 JGABMO COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)CC2)cc1 ZINC000100790197 569770036 /nfs/dbraw/zinc/77/00/36/569770036.db2.gz ZKOWOPXRYQYJKH-SEDAZVQISA-N 1 1 477.671 3.161 40 0 JGABMO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(C)cc3Br)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000101342605 569793472 /nfs/dbraw/zinc/79/34/72/569793472.db2.gz IUUJFQRVSJGNKF-DBYOASNMSA-N 1 1 480.362 3.497 40 0 JGABMO CS(=O)(=O)N1C[C@H](C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21 ZINC000038858071 569809003 /nfs/dbraw/zinc/80/90/03/569809003.db2.gz AVZKESMSMJEISZ-RUZDIDTESA-N 1 1 491.613 3.147 40 0 JGABMO O=C(C1CC[NH+](Cc2c(F)cccc2Cl)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000039757109 569811482 /nfs/dbraw/zinc/81/14/82/569811482.db2.gz GKWUIHIPOCQNSM-UHFFFAOYSA-N 1 1 480.005 3.224 40 0 JGABMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000103518623 569835751 /nfs/dbraw/zinc/83/57/51/569835751.db2.gz DPWAJXDWGSQAJN-DYVMYPEFSA-N 1 1 472.328 3.433 40 0 JGABMO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000103518623 569835752 /nfs/dbraw/zinc/83/57/52/569835752.db2.gz DPWAJXDWGSQAJN-DYVMYPEFSA-N 1 1 472.328 3.433 40 0 JGABMO Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222771477 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Cc1cccc2cc(CN(CCC[NH+]3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 ZINC000013500295 555438548 /nfs/dbraw/zinc/43/85/48/555438548.db2.gz CRGFLNSIKNHSSP-XMMPIXPASA-N 1 1 495.672 3.500 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000020043639 555615345 /nfs/dbraw/zinc/61/53/45/555615345.db2.gz XMBOZBGVPHGMNE-UHFFFAOYSA-N 1 1 470.570 3.178 40 0 JGABMO CC[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000020106904 555640589 /nfs/dbraw/zinc/64/05/89/555640589.db2.gz OCGOULNGMGZOPG-RPWUZVMVSA-N 1 1 463.688 3.432 40 0 JGABMO O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020107320 555640863 /nfs/dbraw/zinc/64/08/63/555640863.db2.gz FOUOFADVGMLDLT-RUZDIDTESA-N 1 1 469.651 3.005 40 0 JGABMO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C)CC2)c2ccc(Cl)c(Cl)c2)cc1 ZINC000014154368 555711618 /nfs/dbraw/zinc/71/16/18/555711618.db2.gz AVUOOAQIQBDDGR-UHFFFAOYSA-N 1 1 456.395 3.271 40 0 JGABMO COc1ccc(S(=O)(=O)NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1C(=O)N1CCC(C)CC1 ZINC000010544092 555726130 /nfs/dbraw/zinc/72/61/30/555726130.db2.gz BZUKFSHQRDXGQL-BGYRXZFFSA-N 1 1 465.660 3.214 40 0 JGABMO COc1cc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)c(Cl)c2)cc(OC)c1OC ZINC000014277213 555785405 /nfs/dbraw/zinc/78/54/05/555785405.db2.gz OWHCQZCXUVUEKR-UHFFFAOYSA-N 1 1 479.002 3.244 40 0 JGABMO Clc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928920 555980530 /nfs/dbraw/zinc/98/05/30/555980530.db2.gz LGXBFZKEWUSZQT-PKTZIBPZSA-N 1 1 452.990 3.413 40 0 JGABMO Clc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928913 555980578 /nfs/dbraw/zinc/98/05/78/555980578.db2.gz LGXBFZKEWUSZQT-XZOQPEGZSA-N 1 1 452.990 3.413 40 0 JGABMO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@]32C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000016000605 556105310 /nfs/dbraw/zinc/10/53/10/556105310.db2.gz XHZAAVNLHZCGDE-FVJVTNMWSA-N 1 1 451.910 3.088 40 0 JGABMO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@]32C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000016000605 556105311 /nfs/dbraw/zinc/10/53/11/556105311.db2.gz XHZAAVNLHZCGDE-FVJVTNMWSA-N 1 1 451.910 3.088 40 0 JGABMO O=C([C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000026113113 556244281 /nfs/dbraw/zinc/24/42/81/556244281.db2.gz KVZYFNOWJHKSEO-SANMLTNESA-N 1 1 491.613 3.128 40 0 JGABMO C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000017356607 556259472 /nfs/dbraw/zinc/25/94/72/556259472.db2.gz AAFYTEKHSHCDCQ-FQEVSTJZSA-N 1 1 481.593 3.426 40 0 JGABMO Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CC[NH+](Cc4ccccc4)CC3)cc2c1 ZINC000019220737 556334667 /nfs/dbraw/zinc/33/46/67/556334667.db2.gz AXODXFNVSIKTGS-XMMPIXPASA-N 1 1 471.609 3.485 40 0 JGABMO COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)NCCC[NH+]2CCOCC2)cc1 ZINC000019825383 556396684 /nfs/dbraw/zinc/39/66/84/556396684.db2.gz GMQQKBNBKHIJDJ-UHFFFAOYSA-N 1 1 494.661 3.444 40 0 JGABMO COC[C@H]1CCC[N@@H+]1Cc1nc(C2(O)CCN(C(=O)Nc3ccc(OC)cc3)CC2)cs1 ZINC000225466478 560043378 /nfs/dbraw/zinc/04/33/78/560043378.db2.gz OMDZPMHOQMBLEP-GOSISDBHSA-N 1 1 460.600 3.278 40 0 biogenic,in-vitro JGABMO COC[C@H]1CCC[N@H+]1Cc1nc(C2(O)CCN(C(=O)Nc3ccc(OC)cc3)CC2)cs1 ZINC000225466478 560043379 /nfs/dbraw/zinc/04/33/79/560043379.db2.gz OMDZPMHOQMBLEP-GOSISDBHSA-N 1 1 460.600 3.278 40 0 biogenic,in-vitro JGABMO CC(=O)Nc1ccc(C[NH2+]C2(Cc3cc(CN4CCN(c5ccccc5)CC4)on3)COC2)cc1 ZINC000067898460 560049934 /nfs/dbraw/zinc/04/99/34/560049934.db2.gz UKWZFPHKNPUPQQ-UHFFFAOYSA-N 1 1 475.593 3.057 40 0 biogenic,in-vitro JGABMO CC(=O)c1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)CC2)cc1 ZINC000061997546 569609801 /nfs/dbraw/zinc/60/98/01/569609801.db2.gz KSGJBVQUBIUZTG-AXEDLOGLSA-N 1 1 452.595 3.296 40 0 JGABMO CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000033858928 569636445 /nfs/dbraw/zinc/63/64/45/569636445.db2.gz CKWLIINEZGRVJQ-UHFFFAOYSA-N 1 1 493.629 3.231 40 0 JGABMO Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000034868787 569668183 /nfs/dbraw/zinc/66/81/83/569668183.db2.gz WKYRGINHWHAMES-PRHHBONVSA-N 1 1 455.436 3.445 40 0 JGABMO C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000034931888 569673666 /nfs/dbraw/zinc/67/36/66/569673666.db2.gz AAFYTEKHSHCDCQ-HXUWFJFHSA-N 1 1 481.593 3.426 40 0 JGABMO Cc1ccc(C)c2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)Cc3nnnn3C3CCCCC3)cc12 ZINC000095549332 569727432 /nfs/dbraw/zinc/72/74/32/569727432.db2.gz XJCXOGGXPXLJJT-UHFFFAOYSA-N 1 1 493.656 3.361 40 0 JGABMO Cc1nc(-c2nc(C(=O)N3CC[NH+](C)CC3)c3ccccn32)cn1Cc1ccc(F)cc1F ZINC000096155198 569736706 /nfs/dbraw/zinc/73/67/06/569736706.db2.gz RLCTWWXYDZRNMD-UHFFFAOYSA-N 1 1 450.493 3.220 40 0 JGABMO CC(=O)Nc1ccc(N2C(=O)C[C@H]([NH+]3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1 ZINC000100619789 569765703 /nfs/dbraw/zinc/76/57/03/569765703.db2.gz WCWOYQATKZVPKI-FQEVSTJZSA-N 1 1 486.366 3.023 40 0 JGABMO O=C([C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000101492127 569799871 /nfs/dbraw/zinc/79/98/71/569799871.db2.gz GOIOCAANQIQBFT-DKXQDJALSA-N 1 1 455.624 3.116 40 0 JGABMO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1 ZINC000038752425 569806379 /nfs/dbraw/zinc/80/63/79/569806379.db2.gz AMVAEOQYMMRHAH-IBGZPJMESA-N 1 1 457.596 3.192 40 0 JGABMO Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C[N@@H+]4CCC[C@@H](C)C4)cc3)CC2)cc1 ZINC000038753749 569806639 /nfs/dbraw/zinc/80/66/39/569806639.db2.gz CBOSEROFXLTBJG-OAQYLSRUSA-N 1 1 455.624 3.374 40 0 JGABMO Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222816135 569891786 /nfs/dbraw/zinc/89/17/86/569891786.db2.gz OXERVVIJXCHBSC-UHFFFAOYSA-N 1 1 491.013 3.444 40 0 JGABMO O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000222898973 569893870 /nfs/dbraw/zinc/89/38/70/569893870.db2.gz HRQVLLKHEPNIMT-UHFFFAOYSA-N 1 1 472.998 3.490 40 0 JGABMO CCNS(=O)(=O)c1cc(C(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)ccc1OC ZINC000222914935 569894237 /nfs/dbraw/zinc/89/42/37/569894237.db2.gz CSMYOULRXJSLMZ-UHFFFAOYSA-N 1 1 462.959 3.037 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000223322559 569907457 /nfs/dbraw/zinc/90/74/57/569907457.db2.gz FWRIYCMXJWHNGY-UHFFFAOYSA-N 1 1 488.982 3.416 40 0 JGABMO COc1ccccc1N(CCCC(=O)NCc1ccccc1-n1cc[nH+]c1C)S(C)(=O)=O ZINC000223608898 569917784 /nfs/dbraw/zinc/91/77/84/569917784.db2.gz MGXQWOYZJQHGBG-UHFFFAOYSA-N 1 1 456.568 3.052 40 0 JGABMO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000223685037 569919917 /nfs/dbraw/zinc/91/99/17/569919917.db2.gz HJOLFOOSIBDFEZ-KRWDZBQOSA-N 1 1 451.618 3.032 40 0 JGABMO CC[C@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000223685037 569919918 /nfs/dbraw/zinc/91/99/18/569919918.db2.gz HJOLFOOSIBDFEZ-KRWDZBQOSA-N 1 1 451.618 3.032 40 0 JGABMO Cc1cccc(N(CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000224542277 569947764 /nfs/dbraw/zinc/94/77/64/569947764.db2.gz UWXUQDAYJYUGRH-UHFFFAOYSA-N 1 1 493.629 3.339 40 0 JGABMO CS(=O)(=O)N(CCCC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(Cl)cc1 ZINC000224575734 569949156 /nfs/dbraw/zinc/94/91/56/569949156.db2.gz JZDBVLKISRRMKK-UHFFFAOYSA-N 1 1 480.030 3.035 40 0 JGABMO Cc1cccc(N(CC(=O)NCc2cccc(C[NH+]3CCOCC3)c2)S(=O)(=O)c2ccccc2)c1 ZINC000224708303 569954390 /nfs/dbraw/zinc/95/43/90/569954390.db2.gz ICBQMRNMACBIOL-UHFFFAOYSA-N 1 1 493.629 3.339 40 0 JGABMO Cc1ccc(N(CC(=O)NCc2cccc(C[NH+]3CCOCC3)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000224708367 569954392 /nfs/dbraw/zinc/95/43/92/569954392.db2.gz SXGJVRDKGXODAV-UHFFFAOYSA-N 1 1 493.629 3.339 40 0 JGABMO O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCOCC2)c1 ZINC000224708149 569954430 /nfs/dbraw/zinc/95/44/30/569954430.db2.gz RIHABRMTSUEXII-UHFFFAOYSA-N 1 1 479.602 3.031 40 0 JGABMO O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCOCC2)c1 ZINC000224709793 569954442 /nfs/dbraw/zinc/95/44/42/569954442.db2.gz LHIMSFATTDVNDY-UHFFFAOYSA-N 1 1 497.592 3.170 40 0 JGABMO Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)cc1S(=O)(=O)N1CCCCCC1 ZINC000224725370 569954831 /nfs/dbraw/zinc/95/48/31/569954831.db2.gz QFOSFQXRAWHALS-UHFFFAOYSA-N 1 1 485.650 3.322 40 0 JGABMO Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1cccc(C[NH+]2CCOCC2)c1 ZINC000224728089 569955056 /nfs/dbraw/zinc/95/50/56/569955056.db2.gz WMTJFDXAYRJWGT-UHFFFAOYSA-N 1 1 485.650 3.178 40 0 JGABMO CS(=O)(=O)N(CCCC(=O)NCc1cccc(C[NH+]2CCOCC2)c1)c1ccc(Cl)cc1 ZINC000224742274 569955688 /nfs/dbraw/zinc/95/56/88/569955688.db2.gz ZAOVCQMATRBLTF-UHFFFAOYSA-N 1 1 480.030 3.035 40 0 JGABMO COc1ccc([C@@H](CC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)NS(C)(=O)=O)cc1 ZINC000225954081 570029614 /nfs/dbraw/zinc/02/96/14/570029614.db2.gz MFEAOVFCCLAYAC-HXUWFJFHSA-N 1 1 476.986 3.106 40 0 JGABMO CS(=O)(=O)N(CC(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12)Cc1ccccc1 ZINC000226035100 570033628 /nfs/dbraw/zinc/03/36/28/570033628.db2.gz 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SWOREFISHDMMTL-QHCPKHFHSA-N 1 1 450.587 3.353 40 0 JGABMO Clc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928918 555980565 /nfs/dbraw/zinc/98/05/65/555980565.db2.gz LGXBFZKEWUSZQT-DHIUTWEWSA-N 1 1 452.990 3.413 40 0 JGABMO CC1(C)OC(=O)C(Cc2cccc3ccccc32)(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)O1 ZINC000015970645 556096264 /nfs/dbraw/zinc/09/62/64/556096264.db2.gz LCGNVCPXTKLXJX-KNQAVFIVSA-N 1 1 486.568 3.486 40 0 JGABMO O=C([C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000026113120 556244180 /nfs/dbraw/zinc/24/41/80/556244180.db2.gz KVZYFNOWJHKSEO-AREMUKBSSA-N 1 1 491.613 3.128 40 0 JGABMO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064539 556262420 /nfs/dbraw/zinc/26/24/20/556262420.db2.gz GGRVCULYDOHQMT-NRFANRHFSA-N 1 1 484.601 3.464 40 0 JGABMO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c(Cl)c1 ZINC000028208240 556318528 /nfs/dbraw/zinc/31/85/28/556318528.db2.gz CYFZYDHOSXGGGJ-UHFFFAOYSA-N 1 1 480.030 3.094 40 0 JGABMO Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 ZINC000019822643 556392324 /nfs/dbraw/zinc/39/23/24/556392324.db2.gz WHPBFXYIHHQCPK-UHFFFAOYSA-N 1 1 464.635 3.436 40 0 JGABMO CC(=O)c1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)cc1 ZINC000061997545 569609765 /nfs/dbraw/zinc/60/97/65/569609765.db2.gz KSGJBVQUBIUZTG-YMHRGUIYSA-N 1 1 452.595 3.296 40 0 JGABMO COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000034931890 569673635 /nfs/dbraw/zinc/67/36/35/569673635.db2.gz WTQKMHHMVMDTRE-OAQYLSRUSA-N 1 1 493.629 3.296 40 0 JGABMO COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(C)cc21 ZINC000035844027 569714660 /nfs/dbraw/zinc/71/46/60/569714660.db2.gz KZGDKLQOSJUMPD-CCIIEHSASA-N 1 1 465.937 3.397 40 0 JGABMO Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@@H+]1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000085877810 569716112 /nfs/dbraw/zinc/71/61/12/569716112.db2.gz 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569807173 /nfs/dbraw/zinc/80/71/73/569807173.db2.gz XFPWKSVTAWQHPB-LJQANCHMSA-N 1 1 487.622 3.200 40 0 JGABMO C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)C1 ZINC000216342282 569878445 /nfs/dbraw/zinc/87/84/45/569878445.db2.gz JUCZBSPNMAUUEI-KDURUIRLSA-N 1 1 470.079 3.366 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1 ZINC000216397407 569878593 /nfs/dbraw/zinc/87/85/93/569878593.db2.gz YBVMLQLGAZKOCY-UHFFFAOYSA-N 1 1 466.607 3.347 40 0 JGABMO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000219579604 569883572 /nfs/dbraw/zinc/88/35/72/569883572.db2.gz XGZZHZMWIXFATA-DXJJFHJZSA-N 1 1 476.573 3.090 40 0 in-vitro JGABMO CNS(=O)(=O)c1ccc(CCC(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000222879802 569893398 /nfs/dbraw/zinc/89/33/98/569893398.db2.gz FIJHVFZTDYDBMI-UHFFFAOYSA-N 1 1 460.987 3.347 40 0 JGABMO CNS(=O)(=O)c1cc(C(=O)NCCCNc2cc[nH+]c3cc(Cl)ccc23)ccc1OC ZINC000222903891 569893999 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3.009 40 0 JGABMO COc1ccc(NC(C)=O)cc1CNC(=O)C[N@@H+]1C[C@H]2[C@@H](C1)CCC[C@@H]2Cc1cccnc1 ZINC000257335290 570149218 /nfs/dbraw/zinc/14/92/18/570149218.db2.gz YJNJDTLMVYCAMO-PQNGQFLHSA-N 1 1 450.583 3.256 40 0 JGABMO O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409193419 570162734 /nfs/dbraw/zinc/16/27/34/570162734.db2.gz KBVGGLAHCQRXBM-BUHFOSPRSA-N 1 1 465.575 3.116 40 0 JGABMO COc1ccc(N2C[C@@H](C(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@@H]56)[C@H]43)CC2=O)c(OC)c1 ZINC000263585986 570171462 /nfs/dbraw/zinc/17/14/62/570171462.db2.gz OOVZXFXYDUXOGW-JLJKQOBESA-N 1 1 479.621 3.478 40 0 JGABMO CC(C)N1CC[N@@H+](CC2CC2)C[C@H]1c1nnc2ccc(C(=O)NCCc3cccs3)cn21 ZINC000306136142 570178438 /nfs/dbraw/zinc/17/84/38/570178438.db2.gz PKMXSTQEKVUTHI-NRFANRHFSA-N 1 1 452.628 3.240 40 0 JGABMO Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408590976 570209120 /nfs/dbraw/zinc/20/91/20/570209120.db2.gz IFZPAFHGNPAEQQ-SANMLTNESA-N 1 1 477.630 3.229 40 0 JGABMO COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000408592829 570209581 /nfs/dbraw/zinc/20/95/81/570209581.db2.gz OVAQTHQSYRNWJU-FQEVSTJZSA-N 1 1 492.041 3.094 40 0 JGABMO COc1ccccc1C[NH+]1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 ZINC000225477205 291499735 /nfs/dbraw/zinc/49/97/35/291499735.db2.gz BCISPXSWBRKJCB-UHFFFAOYSA-N 1 1 479.650 3.353 40 0 biogenic,in-vitro JGABMO C[N@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000057774409 195359890 /nfs/dbraw/zinc/35/98/90/195359890.db2.gz PKTBYPYQNLJXNN-QFBILLFUSA-N 1 1 451.589 3.247 40 0 JGABMO COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@H+](C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000006198616 525638085 /nfs/dbraw/zinc/63/80/85/525638085.db2.gz VTBOPHPRQAMEKM-UGKGYDQZSA-N 1 1 452.559 3.056 40 0 JGABMO COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+](C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000006198616 525638092 /nfs/dbraw/zinc/63/80/92/525638092.db2.gz VTBOPHPRQAMEKM-UGKGYDQZSA-N 1 1 452.559 3.056 40 0 JGABMO COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[N@H+](C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000006198626 525641033 /nfs/dbraw/zinc/64/10/33/525641033.db2.gz VTBOPHPRQAMEKM-SIKLNZKXSA-N 1 1 452.559 3.056 40 0 JGABMO COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[N@@H+](C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000006198626 525641040 /nfs/dbraw/zinc/64/10/40/525641040.db2.gz VTBOPHPRQAMEKM-SIKLNZKXSA-N 1 1 452.559 3.056 40 0 JGABMO Cc1[nH+]ccn1-c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 ZINC000044842138 527372771 /nfs/dbraw/zinc/37/27/71/527372771.db2.gz BQAVIBSEPLAWFY-DEOSSOPVSA-N 1 1 480.634 3.472 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000022512996 527384442 /nfs/dbraw/zinc/38/44/42/527384442.db2.gz DBHJLGLKHIENOD-UHFFFAOYSA-N 1 1 452.580 3.039 40 0 JGABMO Cc1[nH+]ccn1-c1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000044947292 527385794 /nfs/dbraw/zinc/38/57/94/527385794.db2.gz WNOBQQAULSZWMV-VWLOTQADSA-N 1 1 488.569 3.453 40 0 JGABMO COc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 ZINC000000879708 553816144 /nfs/dbraw/zinc/81/61/44/553816144.db2.gz XDUBSLFUMKVCHW-UHFFFAOYSA-N 1 1 480.634 3.136 40 0 JGABMO Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCC[NH+]4CCOCC4)cc3N2)cc1 ZINC000013387909 555393904 /nfs/dbraw/zinc/39/39/04/555393904.db2.gz ONWNEDODHXKQRL-MJGOQNOKSA-N 1 1 451.493 3.304 40 0 JGABMO Cc1ccc2cc(C[N@@H+](CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000013498571 555422080 /nfs/dbraw/zinc/42/20/80/555422080.db2.gz UJKNBNJQTIGSMD-XMMPIXPASA-N 1 1 460.582 3.453 40 0 JGABMO Cc1ccc2cc(C[N@H+](CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 ZINC000013498571 555422082 /nfs/dbraw/zinc/42/20/82/555422082.db2.gz UJKNBNJQTIGSMD-XMMPIXPASA-N 1 1 460.582 3.453 40 0 JGABMO COc1ccc2cc(C[N@H+](CCCO)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498755 555424152 /nfs/dbraw/zinc/42/41/52/555424152.db2.gz AHOKOYNDHFIXIL-JOCHJYFZSA-N 1 1 454.575 3.220 40 0 JGABMO COc1ccc2cc(C[N@@H+](CCCO)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498755 555424153 /nfs/dbraw/zinc/42/41/53/555424153.db2.gz AHOKOYNDHFIXIL-JOCHJYFZSA-N 1 1 454.575 3.220 40 0 JGABMO COCCn1nnnc1[C@@H](C(C)C)[N@@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013498818 555424958 /nfs/dbraw/zinc/42/49/58/555424958.db2.gz GFBSQVXZCUVJEX-XMMPIXPASA-N 1 1 496.612 3.464 40 0 JGABMO CCOC(=O)Cn1nnnc1[C@H](CC)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013501153 555448140 /nfs/dbraw/zinc/44/81/40/555448140.db2.gz YAOOXDOYMHVSPI-NRFANRHFSA-N 1 1 452.559 3.282 40 0 JGABMO CCOC(=O)Cn1nnnc1[C@H](CC)[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013501153 555448142 /nfs/dbraw/zinc/44/81/42/555448142.db2.gz YAOOXDOYMHVSPI-NRFANRHFSA-N 1 1 452.559 3.282 40 0 JGABMO C[NH+]1CCN(C(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)CC1 ZINC000013677931 555568921 /nfs/dbraw/zinc/56/89/21/555568921.db2.gz GGGSGJQEQBYIAQ-UHFFFAOYSA-N 1 1 456.395 3.347 40 0 JGABMO CC(=O)Nc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1 ZINC000019972535 555574093 /nfs/dbraw/zinc/57/40/93/555574093.db2.gz WCWOYQATKZVPKI-HXUWFJFHSA-N 1 1 486.366 3.023 40 0 JGABMO CN(C)S(=O)(=O)N(C)c1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000020245774 555741528 /nfs/dbraw/zinc/74/15/28/555741528.db2.gz ABMULLHCCYRIDZ-UHFFFAOYSA-N 1 1 492.645 3.477 40 0 JGABMO COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CC[N@H+]5CCC[C@@H]5C4)cc3N2)cc1OC ZINC000020601924 555842472 /nfs/dbraw/zinc/84/24/72/555842472.db2.gz XPRVNINOZFUJAL-QINHECLXSA-N 1 1 479.503 3.481 40 0 JGABMO CC[NH+]1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000022246437 555896470 /nfs/dbraw/zinc/89/64/70/555896470.db2.gz OQYCDBAKPVMWJD-IBGZPJMESA-N 1 1 470.422 3.047 40 0 JGABMO O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015345356 555899683 /nfs/dbraw/zinc/89/96/83/555899683.db2.gz QYPSUFWCKOFXDU-UHFFFAOYSA-N 1 1 455.624 3.138 40 0 JGABMO CN1CC[NH+](CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 ZINC000022829947 555956145 /nfs/dbraw/zinc/95/61/45/555956145.db2.gz IARABFNLTPYVJD-RUZDIDTESA-N 1 1 487.069 3.482 40 0 JGABMO C[N@H+]1[C@@H]2CCN(Cc3cccc(Cl)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCc2ccccc21 ZINC000022922742 555975719 /nfs/dbraw/zinc/97/57/19/555975719.db2.gz LUHBAAITOQZPCA-PWWKTKHKSA-N 1 1 467.013 3.083 40 0 biogenic,in-vitro JGABMO Clc1ccccc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022929047 555980932 /nfs/dbraw/zinc/98/09/32/555980932.db2.gz PJJGVADZDCPPLD-NZQKXSOJSA-N 1 1 452.990 3.413 40 0 JGABMO COc1cccc([C@@H](c2nnnn2Cc2ccco2)N2CC[NH+](Cc3ccccc3)CC2)c1OC ZINC000022929617 555982078 /nfs/dbraw/zinc/98/20/78/555982078.db2.gz DBESFBPZDRRNNC-DEOSSOPVSA-N 1 1 474.565 3.239 40 0 JGABMO COc1ccc([C@@H](c2nnnn2Cc2ccco2)N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000022929598 555982114 /nfs/dbraw/zinc/98/21/14/555982114.db2.gz HSZGEGSVFCBBLS-VWLOTQADSA-N 1 1 474.565 3.239 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1 ZINC000025767179 556233045 /nfs/dbraw/zinc/23/30/45/556233045.db2.gz YWNGEABVMAAYLT-UHFFFAOYSA-N 1 1 480.030 3.325 40 0 JGABMO CC[C@H](c1nnnn1CCOC)[N@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013064369 556261820 /nfs/dbraw/zinc/26/18/20/556261820.db2.gz ODHBJWMSVCWXKO-XMMPIXPASA-N 1 1 476.581 3.366 40 0 JGABMO CC[C@H](c1nnnn1CCOC)[N@@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013064369 556261822 /nfs/dbraw/zinc/26/18/22/556261822.db2.gz ODHBJWMSVCWXKO-XMMPIXPASA-N 1 1 476.581 3.366 40 0 JGABMO Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](CC(C)C)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000019211197 556334049 /nfs/dbraw/zinc/33/40/49/556334049.db2.gz COOVLWFFMSFISQ-JOCHJYFZSA-N 1 1 460.648 3.060 40 0 JGABMO CC(C)[C@@H]1Oc2ccccc2N(CC(=O)N(CCC[NH+]2CCOCC2)Cc2ccc(F)cc2)C1=O ZINC000019446107 556348570 /nfs/dbraw/zinc/34/85/70/556348570.db2.gz QRCCDMGWLPZRNT-SANMLTNESA-N 1 1 483.584 3.327 40 0 JGABMO Cc1cccc2cc(CN(Cc3cccs3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c12 ZINC000019825470 556396674 /nfs/dbraw/zinc/39/66/74/556396674.db2.gz BLYZDUNUCVSNCA-UHFFFAOYSA-N 1 1 470.664 3.497 40 0 JGABMO CCOC(=O)C(C(=O)OCC)[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1 ZINC000031659650 556401212 /nfs/dbraw/zinc/40/12/12/556401212.db2.gz DPKRCRZGVNIZLZ-HSZRJFAPSA-N 1 1 454.523 3.021 40 0 JGABMO COCC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2c1cc(-c2ccccc2Br)nc(C)n1 ZINC000008623133 560107528 /nfs/dbraw/zinc/10/75/28/560107528.db2.gz CZGMKXNFSBKWKQ-JZXOWHBKSA-N 1 1 459.388 3.155 40 0 biogenic,in-vitro JGABMO CC(C)N1CC[N@@H+](CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCc3cccc(F)c3)cn21 ZINC000096156801 569737049 /nfs/dbraw/zinc/73/70/49/569737049.db2.gz DUDBMAHHYHDWQR-JOCHJYFZSA-N 1 1 450.562 3.276 40 0 JGABMO CC(C)N1CC[N@@H+](CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3cccs3)cn21 ZINC000096156805 569737063 /nfs/dbraw/zinc/73/70/63/569737063.db2.gz PKMXSTQEKVUTHI-OAQYLSRUSA-N 1 1 452.628 3.240 40 0 JGABMO CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000036312401 569760283 /nfs/dbraw/zinc/76/02/83/569760283.db2.gz ZXYJRXZLTAJLQQ-UHFFFAOYSA-N 1 1 491.679 3.146 40 0 JGABMO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c2ccc(Cl)c4C)[N@H+]2CCC[C@@H]32)cc1 ZINC000101342547 569793561 /nfs/dbraw/zinc/79/35/61/569793561.db2.gz RDDGNSLBYTYWLW-XNCCSTQDSA-N 1 1 493.947 3.256 40 0 JGABMO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c2ccc(Cl)c4C)[N@@H+]2CCC[C@@H]32)cc1 ZINC000101342547 569793563 /nfs/dbraw/zinc/79/35/63/569793563.db2.gz RDDGNSLBYTYWLW-XNCCSTQDSA-N 1 1 493.947 3.256 40 0 JGABMO O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000113741875 569861999 /nfs/dbraw/zinc/86/19/99/569861999.db2.gz AGPIHNZOZNKRGT-CYBMUJFWSA-N 1 1 455.914 3.339 40 0 in-vitro JGABMO CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000222657958 569887872 /nfs/dbraw/zinc/88/78/72/569887872.db2.gz KCORAYULTZYTSN-UHFFFAOYSA-N 1 1 491.013 3.430 40 0 JGABMO CN(C)S(=O)(=O)c1ccc(CCC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000222883006 569893472 /nfs/dbraw/zinc/89/34/72/569893472.db2.gz DASXELIRMBTMBO-UHFFFAOYSA-N 1 1 460.987 3.299 40 0 JGABMO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1CCCN1CCOCC1 ZINC000223220788 569903947 /nfs/dbraw/zinc/90/39/47/569903947.db2.gz YRAYMVBVFZSQPQ-LOSJGSFVSA-N 1 1 484.714 3.146 40 0 JGABMO Cc1ccc(N(CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000224542354 569947778 /nfs/dbraw/zinc/94/77/78/569947778.db2.gz ZKQVLIOONFEHEV-UHFFFAOYSA-N 1 1 493.629 3.339 40 0 JGABMO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCOCC2)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224747384 569955848 /nfs/dbraw/zinc/95/58/48/569955848.db2.gz VGNCHKVFYPBJAD-JOCHJYFZSA-N 1 1 494.057 3.342 40 0 JGABMO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1 ZINC000408624366 569979749 /nfs/dbraw/zinc/97/97/49/569979749.db2.gz STCFGANAWVEFNR-UHFFFAOYSA-N 1 1 470.422 3.099 40 0 JGABMO CCN(CC(=O)NCCNc1cc[nH+]c2cc(Cl)ccc12)S(=O)(=O)c1ccc(F)cc1 ZINC000226056598 570034768 /nfs/dbraw/zinc/03/47/68/570034768.db2.gz LOVVLFAFEURWOD-UHFFFAOYSA-N 1 1 464.950 3.266 40 0 JGABMO CCN(CC(=O)NCCNc1cc[nH+]c2cc(Cl)ccc12)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000226070807 570035697 /nfs/dbraw/zinc/03/56/97/570035697.db2.gz PQEZNNWQXSKYAO-UHFFFAOYSA-N 1 1 491.013 3.444 40 0 JGABMO CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](C1CCOCC1)CC2=O ZINC000253396418 570096041 /nfs/dbraw/zinc/09/60/41/570096041.db2.gz DSHRGUWJJZZEMF-IKUOTUDNSA-N 1 1 483.653 3.339 40 0 JGABMO O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](CC4CCCCC4)C[C@@H]13)O2 ZINC000253406879 570097305 /nfs/dbraw/zinc/09/73/05/570097305.db2.gz VENMFLAUQRDTSW-FIXSFTCYSA-N 1 1 467.610 3.006 40 0 JGABMO C[NH+]1CCN(C(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000409005726 570097768 /nfs/dbraw/zinc/09/77/68/570097768.db2.gz KHHCSRUAFSJCIW-UHFFFAOYSA-N 1 1 474.385 3.097 40 0 JGABMO COc1ccc(N2C[C@H](C(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@@H]56)[C@H]43)CC2=O)c(OC)c1 ZINC000257199000 570107383 /nfs/dbraw/zinc/10/73/83/570107383.db2.gz OOVZXFXYDUXOGW-GINPAINSSA-N 1 1 479.621 3.478 40 0 JGABMO C[NH+]1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3ccc(F)cc3F)C2)CC1 ZINC000257209006 570110710 /nfs/dbraw/zinc/11/07/10/570110710.db2.gz BOOOUJOAHZTABO-SANMLTNESA-N 1 1 471.548 3.430 40 0 JGABMO C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)c1cccnn1 ZINC000257217726 570113432 /nfs/dbraw/zinc/11/34/32/570113432.db2.gz DAIUXVPLSYAPSP-LUKWVAJMSA-N 1 1 486.494 3.307 40 0 JGABMO CC(=O)N[C@]12CN(C(=O)c3cccc(Nc4ncccn4)c3)[C@H](c3ccccc3)[C@H]1CC[N@H+](C)C2 ZINC000257218376 570113584 /nfs/dbraw/zinc/11/35/84/570113584.db2.gz DCXOIDCACBTMGB-FKCDAAJZSA-N 1 1 470.577 3.244 40 0 JGABMO CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)on1 ZINC000257238334 570119636 /nfs/dbraw/zinc/11/96/36/570119636.db2.gz HKLYUDMIMLCHSF-CVDCTZTESA-N 1 1 486.588 3.086 40 0 JGABMO CCCn1c2ccc(NC(=O)C[N@@H+]3C[C@@H](c4ccccc4)[C@]4(C3)CCCC(=O)N4)cc2oc1=O ZINC000257239935 570120169 /nfs/dbraw/zinc/12/01/69/570120169.db2.gz HRKXIIYPBHHKQI-RXFWQSSRSA-N 1 1 462.550 3.081 40 0 JGABMO CCCn1c2ccc(NC(=O)C[N@H+]3C[C@@H](c4ccccc4)[C@]4(C3)CCCC(=O)N4)cc2oc1=O ZINC000257239935 570120171 /nfs/dbraw/zinc/12/01/71/570120171.db2.gz HRKXIIYPBHHKQI-RXFWQSSRSA-N 1 1 462.550 3.081 40 0 JGABMO C[N@@H+]1CCO[C@](Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cccc4ccncc43)C2)C1 ZINC000257251441 570123572 /nfs/dbraw/zinc/12/35/72/570123572.db2.gz JQTXJVLZUWYXNC-FIPFOOKPSA-N 1 1 459.590 3.196 40 0 JGABMO C[N@H+]1CCO[C@](Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cccc4ccncc43)C2)C1 ZINC000257251441 570123573 /nfs/dbraw/zinc/12/35/73/570123573.db2.gz JQTXJVLZUWYXNC-FIPFOOKPSA-N 1 1 459.590 3.196 40 0 JGABMO Cc1nc2cc(NC(=O)CN3CC[N@@H+](Cc4ccccc4)C[C@H](Cc4cnccn4)C3)ccc2n1C ZINC000257265730 570128241 /nfs/dbraw/zinc/12/82/41/570128241.db2.gz MAAWOBHWPGAXOW-QHCPKHFHSA-N 1 1 483.620 3.287 40 0 JGABMO CC(C)c1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)on1 ZINC000257271266 570129970 /nfs/dbraw/zinc/12/99/70/570129970.db2.gz MXPHOHCKYMDSNA-AVRDEDQJSA-N 1 1 472.561 3.011 40 0 JGABMO Cn1cnc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(C(F)(F)F)c3)[C@H](O)[C@H]2[N@@H+](C)Cc2ccccc2)c1 ZINC000257277241 570131738 /nfs/dbraw/zinc/13/17/38/570131738.db2.gz NXAFQWMMFHUDKQ-LGKPFJOYSA-N 1 1 488.510 3.250 40 0 JGABMO Cc1ccc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257278534 570132125 /nfs/dbraw/zinc/13/21/25/570132125.db2.gz OCQAULJHYRBZMP-XMMPIXPASA-N 1 1 461.603 3.010 40 0 JGABMO CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCC[N@@H+]2Cc2ccnc(N3CCOCC3)n2)n1 ZINC000257281345 570133116 /nfs/dbraw/zinc/13/31/16/570133116.db2.gz OOTUQGQOYXPBHO-JOCHJYFZSA-N 1 1 463.561 3.312 40 0 JGABMO CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCC[N@H+]2Cc2ccnc(N3CCOCC3)n2)n1 ZINC000257281345 570133118 /nfs/dbraw/zinc/13/31/18/570133118.db2.gz OOTUQGQOYXPBHO-JOCHJYFZSA-N 1 1 463.561 3.312 40 0 JGABMO CC(C)N1CCCC[C@](C)(C2CC[NH+](CC(=O)NCCc3nc4ccccc4[nH]3)CC2)C1=O ZINC000257295790 570137154 /nfs/dbraw/zinc/13/71/54/570137154.db2.gz QZWKNGJQDPFXNE-AREMUKBSSA-N 1 1 453.631 3.361 40 0 JGABMO Cc1ocnc1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257298503 570137928 /nfs/dbraw/zinc/13/79/28/570137928.db2.gz RLZKAKHEGZMIEL-XMMPIXPASA-N 1 1 474.989 3.102 40 0 JGABMO O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000409126196 570138136 /nfs/dbraw/zinc/13/81/36/570138136.db2.gz BECWANLJDPSBJC-UHFFFAOYSA-N 1 1 467.566 3.038 40 0 JGABMO Cn1cncc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1[N@@H+](C)Cc1ccccc1 ZINC000257302662 570139184 /nfs/dbraw/zinc/13/91/84/570139184.db2.gz SDTMRWAUFXBCBY-LGKPFJOYSA-N 1 1 488.510 3.250 40 0 JGABMO Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(C[C@@H]3CCN(C(=O)c4ccc(Cl)cc4)C3)n2)n[nH]1 ZINC000257313187 570142443 /nfs/dbraw/zinc/14/24/43/570142443.db2.gz URIBJHARGCLXAT-SFHVURJKSA-N 1 1 495.031 3.362 40 0 JGABMO CC(=O)N[C@]12CN(CC(=O)Nc3ccc(OC(F)F)cc3)[C@H](c3ccccc3)[C@H]1CC[N@H+](C)C2 ZINC000257321923 570145079 /nfs/dbraw/zinc/14/50/79/570145079.db2.gz WDWCTIPAHWQFQO-GZGNHOFSSA-N 1 1 472.536 3.110 40 0 JGABMO COc1ccccc1[C@@H]1C[N@@H+](Cc2cc3c(cc2C)n(C)c(=O)n3C)C[C@]12CCCCC(=O)N2 ZINC000257328411 570147078 /nfs/dbraw/zinc/14/70/78/570147078.db2.gz XFNQVELZFISWHA-KDYSTLNUSA-N 1 1 462.594 3.222 40 0 JGABMO COc1ccc(NC(C)=O)c(NC(=O)C[N@@H+]2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(C)=O)c1 ZINC000257332898 570148432 /nfs/dbraw/zinc/14/84/32/570148432.db2.gz XZGLIMNYPDLZTA-TZBSWOFLSA-N 1 1 482.556 3.068 40 0 JGABMO COc1ccc(NC(C)=O)c(NC(=O)C[N@H+]2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(C)=O)c1 ZINC000257332898 570148433 /nfs/dbraw/zinc/14/84/33/570148433.db2.gz XZGLIMNYPDLZTA-TZBSWOFLSA-N 1 1 482.556 3.068 40 0 JGABMO COc1cccc([C@H]2CN(Cc3ccccc3)C(=O)C23CC[NH+](CC(=O)Nc2ccn(C)n2)CC3)c1 ZINC000257335354 570149225 /nfs/dbraw/zinc/14/92/25/570149225.db2.gz YJUPBRFNRAMNMI-XMMPIXPASA-N 1 1 487.604 3.276 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1 ZINC000409265554 570188341 /nfs/dbraw/zinc/18/83/41/570188341.db2.gz TWMNNJITPSPAJI-UHFFFAOYSA-N 1 1 456.395 3.353 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000409311563 570199155 /nfs/dbraw/zinc/19/91/55/570199155.db2.gz ASARBNMHICRMPQ-UHFFFAOYSA-N 1 1 450.004 3.003 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000409312756 570199480 /nfs/dbraw/zinc/19/94/80/570199480.db2.gz MGMUUDZQHDEAAZ-UHFFFAOYSA-N 1 1 494.455 3.113 40 0 JGABMO CC[NH+]1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1 ZINC000408590396 570209028 /nfs/dbraw/zinc/20/90/28/570209028.db2.gz HAIJOMLNAKYLOU-UHFFFAOYSA-N 1 1 499.555 3.382 40 0 JGABMO