smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCCc2cc([C@@H](CNC(=O)COc3ccccc3F)N3CCCCC3)ccc21 ZINC000009137974 132227048 /nfs/dbraw/zinc/22/70/48/132227048.db2.gz PTKAQRRDGQHDHP-HSZRJFAPSA-N 0 3 425.548 3.930 50 10 IHCAHN CN1CCCc2cc([C@@H](CNC(=O)c3cc4ccccc4oc3=O)N3CCCC3)ccc21 ZINC000013008243 536397333 /nfs/dbraw/zinc/39/73/33/536397333.db2.gz HWSZTWYQYKHPSQ-HSZRJFAPSA-N 0 3 431.536 3.742 50 10 IHCAHN COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c1O ZINC000102732756 557372135 /nfs/dbraw/zinc/37/21/35/557372135.db2.gz SYPBHEQVTDEXFB-KCZVDYSFSA-N 0 3 434.423 3.591 50 10 IHCAHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000102711260 557373785 /nfs/dbraw/zinc/37/37/85/557373785.db2.gz UUBLHKKQSQBZJU-RBZQAINGSA-N 0 3 443.503 3.812 50 10 IHCAHN COc1cccc(C2=NC3(CC[NH2+]CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000065298134 569132020 /nfs/dbraw/zinc/13/20/20/569132020.db2.gz OQNKKIHUSVNUHF-LJQANCHMSA-N 0 3 430.346 3.767 50 10 biogenic IHCAHN COc1ccc(CC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1OC ZINC000013007788 569306483 /nfs/dbraw/zinc/30/64/83/569306483.db2.gz URXPAMNUUCTGQW-HSZRJFAPSA-N 0 3 437.584 3.582 50 10 IHCAHN O=C1c2ccccc2-c2onc3c2c1c(NCCO)cc3N1CCN(C2CCCCC2)CC1 ZINC000008603419 132286679 /nfs/dbraw/zinc/28/66/79/132286679.db2.gz GMEIQPLXSIDXJJ-UHFFFAOYSA-N 0 3 446.551 3.898 50 10 IHCAHN COc1ccc(O)c(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1 ZINC000012434673 524737134 /nfs/dbraw/zinc/73/71/34/524737134.db2.gz ILJBCZQSVHYEQK-UHFFFAOYSA-N 0 3 447.535 3.769 50 10 IHCAHN COc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=NC3(CCN(C(C)C)CC3)N2)c1O ZINC000065298279 569132001 /nfs/dbraw/zinc/13/20/01/569132001.db2.gz UNBZPNNEGIWZRR-FQEVSTJZSA-N 0 3 437.540 3.854 50 10 biogenic IHCAHN Cc1cc(C(=O)NC[C@@H]2CCC3(CC[NH+](Cc4c([O-])ccc5ccccc54)CC3)O2)n(C)n1 ZINC000011783505 556351824 /nfs/dbraw/zinc/35/18/24/556351824.db2.gz PKLVBDDWSSHIHO-FQEVSTJZSA-N 0 3 448.567 3.531 50 10 IHCAHN COc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009138011 132227032 /nfs/dbraw/zinc/22/70/32/132227032.db2.gz JWFRSKBBCYDHAZ-VWLOTQADSA-N 0 3 437.584 3.800 50 10 IHCAHN CCN(CC)CCNc1ccc(NCCN(CC)CC)c2c1C(=O)c1ccccc1C2=O ZINC000005919442 556069252 /nfs/dbraw/zinc/06/92/52/556069252.db2.gz SKFYKJLSKFOQLM-UHFFFAOYSA-N 0 3 436.600 3.969 50 10 IHCAHN COc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=NC3(CCN(C(C)C)CC3)N2)c1O ZINC000065298282 569131986 /nfs/dbraw/zinc/13/19/86/569131986.db2.gz UNBZPNNEGIWZRR-HXUWFJFHSA-N 0 3 437.540 3.854 50 10 biogenic IHCAHN COc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c([O-])c1 ZINC000012597600 524027623 /nfs/dbraw/zinc/02/76/23/524027623.db2.gz JSSPJPOBNFNROL-SFHVURJKSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccc(C[N@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c([O-])c1 ZINC000012597600 524027634 /nfs/dbraw/zinc/02/76/34/524027634.db2.gz JSSPJPOBNFNROL-SFHVURJKSA-N 0 3 442.556 3.727 50 10 IHCAHN [O-]c1ccccc1C[N@H+](C[C@@H](O)COc1ccc(Br)cc1)C[C@@H]1CCCO1 ZINC000016050402 556581068 /nfs/dbraw/zinc/58/10/68/556581068.db2.gz QZJLBKZWIMPBMG-QUCCMNQESA-N 0 3 436.346 3.576 50 10 IHCAHN [O-]c1ccccc1C[N@@H+](C[C@@H](O)COc1ccc(Br)cc1)C[C@@H]1CCCO1 ZINC000016050402 556581071 /nfs/dbraw/zinc/58/10/71/556581071.db2.gz QZJLBKZWIMPBMG-QUCCMNQESA-N 0 3 436.346 3.576 50 10 IHCAHN COc1ccc([O-])c(C[NH2+][C@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c1 ZINC000049421014 557107431 /nfs/dbraw/zinc/10/74/31/557107431.db2.gz ACXLWGRVIMGAMC-FQEVSTJZSA-N 0 3 436.487 3.556 50 10 IHCAHN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c1O ZINC000102732752 557371724 /nfs/dbraw/zinc/37/17/24/557371724.db2.gz SYPBHEQVTDEXFB-TUNNFDKTSA-N 0 3 434.423 3.591 50 10 IHCAHN CCN(CC)CCNc1cccc2c1C(=O)c1cccc(NCCN(CC)CC)c1C2=O ZINC000027524271 563043006 /nfs/dbraw/zinc/04/30/06/563043006.db2.gz IKPZNOSJYRZOCZ-UHFFFAOYSA-N 0 3 436.600 3.969 50 10 IHCAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 ZINC000059408551 569461224 /nfs/dbraw/zinc/46/12/24/569461224.db2.gz OAWPLEHDQOICEY-ZLBZYZRXSA-N 0 3 438.568 3.852 50 10 biogenic IHCAHN COCC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2ccccc2[O-])C[C@H]1c1cccc(OC)c1 ZINC000245330352 569504080 /nfs/dbraw/zinc/50/40/80/569504080.db2.gz XTFDACXCSJXCCZ-VWNXMTODSA-N 0 3 440.584 3.747 50 10 IHCAHN COCC(=O)N(CC(C)C)C[C@H]1C[N@@H+](Cc2ccccc2[O-])C[C@H]1c1cccc(OC)c1 ZINC000245330352 569504081 /nfs/dbraw/zinc/50/40/81/569504081.db2.gz XTFDACXCSJXCCZ-VWNXMTODSA-N 0 3 440.584 3.747 50 10 IHCAHN COC(=O)c1ccc(OC[C@@H](O)C[N@H+](Cc2ccccc2[O-])C2CCCCC2)c(OC)c1 ZINC000012633154 522146236 /nfs/dbraw/zinc/14/62/36/522146236.db2.gz AVQKDGNGUDLESL-NRFANRHFSA-N 0 3 443.540 3.762 50 10 IHCAHN COC(=O)c1ccc(OC[C@@H](O)C[N@@H+](Cc2ccccc2[O-])C2CCCCC2)c(OC)c1 ZINC000012633154 522146241 /nfs/dbraw/zinc/14/62/41/522146241.db2.gz AVQKDGNGUDLESL-NRFANRHFSA-N 0 3 443.540 3.762 50 10 IHCAHN COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1 ZINC000015064160 556491663 /nfs/dbraw/zinc/49/16/63/556491663.db2.gz AXLCNWPKIAAAJL-UHFFFAOYSA-N 0 3 436.512 3.695 50 10 IHCAHN COc1ccc([O-])c(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1 ZINC000015064160 556491665 /nfs/dbraw/zinc/49/16/65/556491665.db2.gz AXLCNWPKIAAAJL-UHFFFAOYSA-N 0 3 436.512 3.695 50 10 IHCAHN CN1CCN(c2ccc(CNC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)CC1 ZINC000067604840 556844049 /nfs/dbraw/zinc/84/40/49/556844049.db2.gz FQFGBQSXXPNXRP-UHFFFAOYSA-N 0 3 441.019 3.620 50 10 IHCAHN COc1ccc([O-])c(C[NH2+][C@@H]2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)c1 ZINC000065257015 569123340 /nfs/dbraw/zinc/12/33/40/569123340.db2.gz ICKJMFVSYHJIFY-HXUWFJFHSA-N 0 3 436.487 3.556 50 10 IHCAHN COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3cccc(OC)c3[O-])C2)c(OC)c1 ZINC000012464063 524048481 /nfs/dbraw/zinc/04/84/81/524048481.db2.gz YHVOZPGTDJZOAK-SFHVURJKSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccc(CNC(=O)CC[C@@H]2CCC[N@@H+](Cc3cccc(OC)c3[O-])C2)c(OC)c1 ZINC000012464063 524048483 /nfs/dbraw/zinc/04/84/83/524048483.db2.gz YHVOZPGTDJZOAK-SFHVURJKSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccc(N2CCN([C@H]3CCCN(CC4=Cc5cccc(OC)c5OC4)C3)CC2)cc1 ZINC000022851662 524435318 /nfs/dbraw/zinc/43/53/18/524435318.db2.gz MJUUXLCCPKWKMO-DEOSSOPVSA-N 0 3 449.595 3.766 50 10 IHCAHN CN1CCCc2cc([C@H](CNC(=O)COc3ccc(F)cc3)N3CCCCC3)ccc21 ZINC000009137987 536397224 /nfs/dbraw/zinc/39/72/24/536397224.db2.gz ZSJDLNUNRATIFG-DEOSSOPVSA-N 0 3 425.548 3.930 50 10 IHCAHN CCc1cc(=O)oc2c1ccc([O-])c2CN(CCOC)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000409413240 556640700 /nfs/dbraw/zinc/64/07/00/556640700.db2.gz GFQIARMUCJSYDI-SIKLNZKXSA-N 0 3 428.573 3.774 50 10 biogenic IHCAHN CCc1cc(=O)oc2c1ccc([O-])c2CN(CCOC)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000409413240 556640703 /nfs/dbraw/zinc/64/07/03/556640703.db2.gz GFQIARMUCJSYDI-SIKLNZKXSA-N 0 3 428.573 3.774 50 10 biogenic IHCAHN COc1ccc(C(=O)NCc2ccccc2CN2CCC(O)CC2)cc1-n1c(C)ccc1C ZINC000095982644 569377951 /nfs/dbraw/zinc/37/79/51/569377951.db2.gz SQKALGQXUYCWRY-UHFFFAOYSA-N 0 3 447.579 3.989 50 10 IHCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cccn4-c4cccnc4)C3)CC2)cc1 ZINC000096449028 557200137 /nfs/dbraw/zinc/20/01/37/557200137.db2.gz JVJLUKSUWOGKJJ-XMMPIXPASA-N 0 3 431.584 3.668 50 10 IHCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000103237963 557428018 /nfs/dbraw/zinc/42/80/18/557428018.db2.gz YAENFKRHOAVLTJ-RJGXRXQPSA-N 0 3 430.460 3.842 50 10 IHCAHN O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(N2CCN[C@@H](c3ccccc3)C2)n1 ZINC000065256352 569123413 /nfs/dbraw/zinc/12/34/13/569123413.db2.gz HRSGRXYLXTVYNX-RUZDIDTESA-N 0 3 441.579 3.763 50 10 IHCAHN COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c1O ZINC000018153726 557243777 /nfs/dbraw/zinc/24/37/77/557243777.db2.gz SYPBHEQVTDEXFB-SJBKTWHCSA-N 0 3 434.423 3.591 50 10 IHCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000103237970 557428049 /nfs/dbraw/zinc/42/80/49/557428049.db2.gz YAENFKRHOAVLTJ-XPWALMASSA-N 0 3 430.460 3.842 50 10 IHCAHN O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(N2CCN[C@H](c3ccccc3)C2)n1 ZINC000065256351 569123349 /nfs/dbraw/zinc/12/33/49/569123349.db2.gz HRSGRXYLXTVYNX-VWLOTQADSA-N 0 3 441.579 3.763 50 10 IHCAHN COCC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2ccccc2[O-])C[C@H]1c1cccc(OC)c1 ZINC000245330350 569504072 /nfs/dbraw/zinc/50/40/72/569504072.db2.gz XTFDACXCSJXCCZ-UPVQGACJSA-N 0 3 440.584 3.747 50 10 IHCAHN COCC(=O)N(CC(C)C)C[C@@H]1C[N@@H+](Cc2ccccc2[O-])C[C@H]1c1cccc(OC)c1 ZINC000245330350 569504073 /nfs/dbraw/zinc/50/40/73/569504073.db2.gz XTFDACXCSJXCCZ-UPVQGACJSA-N 0 3 440.584 3.747 50 10 IHCAHN CN(C)CCOC(=O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S ZINC000002900363 555860624 /nfs/dbraw/zinc/86/06/24/555860624.db2.gz HOUXCQZDFLWGDF-ZROIWOOFSA-N 0 3 433.382 3.690 50 10 IHCAHN COCC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2ccccc2[O-])C[C@@H]1c1cccc(OC)c1 ZINC000034740323 568824553 /nfs/dbraw/zinc/82/45/53/568824553.db2.gz XTFDACXCSJXCCZ-ISKFKSNPSA-N 0 3 440.584 3.747 50 10 IHCAHN COCC(=O)N(CC(C)C)C[C@H]1C[N@@H+](Cc2ccccc2[O-])C[C@@H]1c1cccc(OC)c1 ZINC000034740323 568824557 /nfs/dbraw/zinc/82/45/57/568824557.db2.gz XTFDACXCSJXCCZ-ISKFKSNPSA-N 0 3 440.584 3.747 50 10 IHCAHN COc1ccc(C2=NC3(CC[NH2+]CC3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298109 569131983 /nfs/dbraw/zinc/13/19/83/569131983.db2.gz CIDUQCCPMLLPDO-IBGZPJMESA-N 0 3 430.346 3.767 50 10 biogenic IHCAHN CN1CCc2cc([C@H](CNC(=O)c3cc4ccccc4oc3=O)N3CCCCC3)ccc21 ZINC000013007746 569306419 /nfs/dbraw/zinc/30/64/19/569306419.db2.gz YINPEUXAGMBZJK-QHCPKHFHSA-N 0 3 431.536 3.742 50 10 IHCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000230046289 569418855 /nfs/dbraw/zinc/41/88/55/569418855.db2.gz YAENFKRHOAVLTJ-YTFSRNRJSA-N 0 3 430.460 3.842 50 10 IHCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@]3(C)C2=O)cc1 ZINC000245298187 569502521 /nfs/dbraw/zinc/50/25/21/569502521.db2.gz YFFJVCKJFJHJKI-OTNCWRBYSA-N 0 3 430.460 3.842 50 10 IHCAHN CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000014746263 556441181 /nfs/dbraw/zinc/44/11/81/556441181.db2.gz DUPAIJONMUOHRY-UHFFFAOYSA-N 0 3 446.595 3.758 50 10 IHCAHN CN1CCN(c2ccc(CNC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)CC1 ZINC000067603476 556843580 /nfs/dbraw/zinc/84/35/80/556843580.db2.gz BCAZDGUTZVCQQB-UHFFFAOYSA-N 0 3 441.019 3.620 50 10 IHCAHN CN1CCN(c2ccc(CNC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc2)CC1 ZINC000067630016 556845115 /nfs/dbraw/zinc/84/51/15/556845115.db2.gz MBBDHLBDGYTHRM-UHFFFAOYSA-N 0 3 441.019 3.620 50 10 IHCAHN CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=NC3(CCN(CC)CC3)N2)c1O ZINC000065298418 569131975 /nfs/dbraw/zinc/13/19/75/569131975.db2.gz BJCCMKOFIXNJFF-FQEVSTJZSA-N 0 3 437.540 3.855 50 10 biogenic IHCAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000245312857 569503056 /nfs/dbraw/zinc/50/30/56/569503056.db2.gz YAENFKRHOAVLTJ-DNVJHFABSA-N 0 3 430.460 3.842 50 10 IHCAHN [O-]c1ccccc1C[N@H+](C[C@H](O)COc1ccc(Br)cc1)C[C@H]1CCCO1 ZINC000009493299 569540756 /nfs/dbraw/zinc/54/07/56/569540756.db2.gz QZJLBKZWIMPBMG-AZUAARDMSA-N 0 3 436.346 3.576 50 10 IHCAHN [O-]c1ccccc1C[N@@H+](C[C@H](O)COc1ccc(Br)cc1)C[C@H]1CCCO1 ZINC000009493299 569540757 /nfs/dbraw/zinc/54/07/57/569540757.db2.gz QZJLBKZWIMPBMG-AZUAARDMSA-N 0 3 436.346 3.576 50 10 IHCAHN COc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009138008 132227024 /nfs/dbraw/zinc/22/70/24/132227024.db2.gz JWFRSKBBCYDHAZ-RUZDIDTESA-N 0 3 437.584 3.800 50 10 IHCAHN COc1cccc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1O ZINC000015078965 556500311 /nfs/dbraw/zinc/50/03/11/556500311.db2.gz JPPDCJIMXFCKRU-UHFFFAOYSA-N 0 3 436.512 3.695 50 10 IHCAHN COc1cccc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1[O-] ZINC000015078965 556500314 /nfs/dbraw/zinc/50/03/14/556500314.db2.gz JPPDCJIMXFCKRU-UHFFFAOYSA-N 0 3 436.512 3.695 50 10 IHCAHN O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(N2CCN[C@H](c3ccccc3)C2)nc1 ZINC000065256188 569123150 /nfs/dbraw/zinc/12/31/50/569123150.db2.gz KBGHLUHVVKWTPU-VWLOTQADSA-N 0 3 441.579 3.763 50 10 IHCAHN COc1cccc(C2=NC3(CC[NH2+]CC3)N[C@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000065298131 569131995 /nfs/dbraw/zinc/13/19/95/569131995.db2.gz OQNKKIHUSVNUHF-IBGZPJMESA-N 0 3 430.346 3.767 50 10 biogenic IHCAHN CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=NC3(CCN(CC)CC3)N2)c1O ZINC000065298422 569132038 /nfs/dbraw/zinc/13/20/38/569132038.db2.gz BJCCMKOFIXNJFF-HXUWFJFHSA-N 0 3 437.540 3.855 50 10 biogenic IHCAHN COc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c([O-])c1 ZINC000012597603 524029550 /nfs/dbraw/zinc/02/95/50/524029550.db2.gz JSSPJPOBNFNROL-GOSISDBHSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccc(C[N@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c([O-])c1 ZINC000012597603 524029553 /nfs/dbraw/zinc/02/95/53/524029553.db2.gz JSSPJPOBNFNROL-GOSISDBHSA-N 0 3 442.556 3.727 50 10 IHCAHN Cc1cc(C(=O)NC[C@H]2CCC3(CC[NH+](Cc4c([O-])ccc5ccccc54)CC3)O2)n(C)n1 ZINC000011783506 556351783 /nfs/dbraw/zinc/35/17/83/556351783.db2.gz PKLVBDDWSSHIHO-HXUWFJFHSA-N 0 3 448.567 3.531 50 10 IHCAHN CCOc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCc3cccc(OC)c3)CC2)c1[O-] ZINC000011787530 556354147 /nfs/dbraw/zinc/35/41/47/556354147.db2.gz PYMPHJVJYGQNPM-JOCHJYFZSA-N 0 3 438.568 3.761 50 10 IHCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000102712051 557374016 /nfs/dbraw/zinc/37/40/16/557374016.db2.gz NQUPGJZOCGMEGD-KMDXXIMOSA-N 0 3 443.503 3.812 50 10 IHCAHN COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3c([O-])cccc3OC)C2)c(OC)c1 ZINC000012300982 524048288 /nfs/dbraw/zinc/04/82/88/524048288.db2.gz XGTHYVFIRAUWLX-SFHVURJKSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccc(CNC(=O)CC[C@@H]2CCC[N@@H+](Cc3c([O-])cccc3OC)C2)c(OC)c1 ZINC000012300982 524048289 /nfs/dbraw/zinc/04/82/89/524048289.db2.gz XGTHYVFIRAUWLX-SFHVURJKSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000014966908 556465810 /nfs/dbraw/zinc/46/58/10/556465810.db2.gz IRXQGEBQBZSAKO-SFHVURJKSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000014966908 556465813 /nfs/dbraw/zinc/46/58/13/556465813.db2.gz IRXQGEBQBZSAKO-SFHVURJKSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000136172864 568908899 /nfs/dbraw/zinc/90/88/99/568908899.db2.gz UUBLHKKQSQBZJU-KMDXXIMOSA-N 0 3 443.503 3.812 50 10 IHCAHN COc1ccc([O-])c(C[NH2+][C@H]2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)c1 ZINC000065257016 569123338 /nfs/dbraw/zinc/12/33/38/569123338.db2.gz ICKJMFVSYHJIFY-FQEVSTJZSA-N 0 3 436.487 3.556 50 10 IHCAHN CN1CCc2cc([C@@H](CNC(=O)c3cc4ccccc4oc3=O)N3CCCCC3)ccc21 ZINC000013007743 569306436 /nfs/dbraw/zinc/30/64/36/569306436.db2.gz YINPEUXAGMBZJK-HSZRJFAPSA-N 0 3 431.536 3.742 50 10 IHCAHN O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(N2CCN[C@@H](c3ccccc3)C2)nc1 ZINC000065256189 569123238 /nfs/dbraw/zinc/12/32/38/569123238.db2.gz KBGHLUHVVKWTPU-RUZDIDTESA-N 0 3 441.579 3.763 50 10 IHCAHN COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c1O ZINC000101065892 557221820 /nfs/dbraw/zinc/22/18/20/557221820.db2.gz SYPBHEQVTDEXFB-VWPQPMDRSA-N 0 3 434.423 3.591 50 10 IHCAHN COc1ccc(CC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1OC ZINC000013007791 569306510 /nfs/dbraw/zinc/30/65/10/569306510.db2.gz URXPAMNUUCTGQW-QHCPKHFHSA-N 0 3 437.584 3.582 50 10 IHCAHN COC(=O)c1ccc(OC[C@H](O)C[N@H+](Cc2ccccc2[O-])C2CCCCC2)c(OC)c1 ZINC000012633155 522145146 /nfs/dbraw/zinc/14/51/46/522145146.db2.gz AVQKDGNGUDLESL-OAQYLSRUSA-N 0 3 443.540 3.762 50 10 IHCAHN COC(=O)c1ccc(OC[C@H](O)C[N@@H+](Cc2ccccc2[O-])C2CCCCC2)c(OC)c1 ZINC000012633155 522145159 /nfs/dbraw/zinc/14/51/59/522145159.db2.gz AVQKDGNGUDLESL-OAQYLSRUSA-N 0 3 443.540 3.762 50 10 IHCAHN CN(C)CCOC(=O)CCN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S ZINC000001800617 555717041 /nfs/dbraw/zinc/71/70/41/555717041.db2.gz FTSWRDOYDCGQTR-UVTDQMKNSA-N 0 3 433.382 3.690 50 10 IHCAHN COc1ccc(N2CCN(CCCNCc3cc(Cl)c4c(c3)OCCCO4)CC2)cc1 ZINC000015231506 556512999 /nfs/dbraw/zinc/51/29/99/556512999.db2.gz VEBJGUFZAVIZAF-UHFFFAOYSA-N 0 3 445.991 3.812 50 10 IHCAHN CCOc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc(OCC)c1OCC ZINC000017307026 557052734 /nfs/dbraw/zinc/05/27/34/557052734.db2.gz RVSKLYLCALFWFE-OAQYLSRUSA-N 0 3 443.588 3.981 50 10 IHCAHN COc1ccc2ccc(O)c(CN3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2c1 ZINC000009781926 569567698 /nfs/dbraw/zinc/56/76/98/569567698.db2.gz ZJNYRKCLKSSTQV-UHFFFAOYSA-N 0 3 440.565 3.759 50 10 IHCAHN COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3c([O-])cccc3OC)C2)c(OC)c1 ZINC000012300984 524048415 /nfs/dbraw/zinc/04/84/15/524048415.db2.gz XGTHYVFIRAUWLX-GOSISDBHSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccc(CNC(=O)CC[C@H]2CCC[N@@H+](Cc3c([O-])cccc3OC)C2)c(OC)c1 ZINC000012300984 524048419 /nfs/dbraw/zinc/04/84/19/524048419.db2.gz XGTHYVFIRAUWLX-GOSISDBHSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1cccc([O-])c1C[NH+]1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1 ZINC000012434896 526212941 /nfs/dbraw/zinc/21/29/41/526212941.db2.gz AMEPQLPNWAKKIT-UHFFFAOYSA-N 0 3 447.535 3.769 50 10 IHCAHN CN1CCCc2cc([C@H](CNC(=O)c3cc4ccccc4oc3=O)N3CCCC3)ccc21 ZINC000013008245 536397442 /nfs/dbraw/zinc/39/74/42/536397442.db2.gz HWSZTWYQYKHPSQ-QHCPKHFHSA-N 0 3 431.536 3.742 50 10 IHCAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 ZINC000061991168 556763438 /nfs/dbraw/zinc/76/34/38/556763438.db2.gz OAWPLEHDQOICEY-HQIZDOKXSA-N 0 3 438.568 3.852 50 10 biogenic IHCAHN COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000229968140 557834513 /nfs/dbraw/zinc/83/45/13/557834513.db2.gz NQUPGJZOCGMEGD-RBZQAINGSA-N 0 3 443.503 3.812 50 10 IHCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000229968140 557834515 /nfs/dbraw/zinc/83/45/15/557834515.db2.gz NQUPGJZOCGMEGD-RBZQAINGSA-N 0 3 443.503 3.812 50 10 IHCAHN COc1ccc(C[NH2+][C@@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c([O-])c1 ZINC000065257027 569123345 /nfs/dbraw/zinc/12/33/45/569123345.db2.gz ADBRNRVQLAPSIL-HXUWFJFHSA-N 0 3 436.487 3.556 50 10 IHCAHN COc1ccc(N2CCN([C@@H]3CCCN(CC4=Cc5cccc(OC)c5OC4)C3)CC2)cc1 ZINC000022851660 524432705 /nfs/dbraw/zinc/43/27/05/524432705.db2.gz MJUUXLCCPKWKMO-XMMPIXPASA-N 0 3 449.595 3.766 50 10 IHCAHN COc1cccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1O ZINC000012447921 525933756 /nfs/dbraw/zinc/93/37/56/525933756.db2.gz FVDCLGZDXWDIKB-UHFFFAOYSA-N 0 3 447.535 3.769 50 10 IHCAHN COc1ccc(C[NH2+][C@@H]2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)c([O-])c1 ZINC000065257013 569123415 /nfs/dbraw/zinc/12/34/15/569123415.db2.gz GFWTUBFBJAILBX-HXUWFJFHSA-N 0 3 436.487 3.556 50 10 IHCAHN COCCN(Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524731628 569126677 /nfs/dbraw/zinc/12/66/77/569126677.db2.gz FJEZVXIIWNTRHV-FDDCHVKYSA-N 0 3 440.584 3.700 50 10 biogenic IHCAHN COCCN(Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524731628 569126678 /nfs/dbraw/zinc/12/66/78/569126678.db2.gz FJEZVXIIWNTRHV-FDDCHVKYSA-N 0 3 440.584 3.700 50 10 biogenic IHCAHN COc1ccc(C2=NC3(CC[NH2+]CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298111 569132006 /nfs/dbraw/zinc/13/20/06/569132006.db2.gz CIDUQCCPMLLPDO-LJQANCHMSA-N 0 3 430.346 3.767 50 10 biogenic IHCAHN CCOC(=O)c1c(CNC(C)C)n(C)c2c1-c1cc(Br)ccc1C(=O)C2=O ZINC000002074909 569177081 /nfs/dbraw/zinc/17/70/81/569177081.db2.gz CTUUBTBKLMYVCY-UHFFFAOYSA-N 0 3 433.302 3.508 50 10 IHCAHN COc1cccc(C[NH2+][C@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c1[O-] ZINC000065257024 569123354 /nfs/dbraw/zinc/12/33/54/569123354.db2.gz ZWSKUMSOXOKQKT-FQEVSTJZSA-N 0 3 436.487 3.556 50 10 IHCAHN COc1cccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009137997 132227021 /nfs/dbraw/zinc/22/70/21/132227021.db2.gz VUJAKWYECSYVPG-RUZDIDTESA-N 0 3 437.584 3.800 50 10 IHCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000013787419 556309487 /nfs/dbraw/zinc/30/94/87/556309487.db2.gz QHXZPCUSIUFKAP-NJDAHSKKSA-N 0 3 436.851 3.802 50 10 IHCAHN Cn1ncc2c1ncnc2N1CCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1 ZINC000023616110 557368833 /nfs/dbraw/zinc/36/88/33/557368833.db2.gz HBJJOGYMEQCGBE-UHFFFAOYSA-N 0 3 436.604 3.986 50 10 IHCAHN COc1cccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009138003 132226986 /nfs/dbraw/zinc/22/69/86/132226986.db2.gz VUJAKWYECSYVPG-VWLOTQADSA-N 0 3 437.584 3.800 50 10 IHCAHN CN1CCCc2cc([C@H](CNC(=O)COc3ccccc3F)N3CCCCC3)ccc21 ZINC000009137977 536397219 /nfs/dbraw/zinc/39/72/19/536397219.db2.gz PTKAQRRDGQHDHP-QHCPKHFHSA-N 0 3 425.548 3.930 50 10 IHCAHN COc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137992 537090620 /nfs/dbraw/zinc/09/06/20/537090620.db2.gz VLILQGSNVMUPDR-HSZRJFAPSA-N 0 3 437.584 3.800 50 10 IHCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4cccn4-c4cccnc4)C3)CC2)cc1 ZINC000096449029 557200233 /nfs/dbraw/zinc/20/02/33/557200233.db2.gz JVJLUKSUWOGKJJ-DEOSSOPVSA-N 0 3 431.584 3.668 50 10 IHCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102758776 557384268 /nfs/dbraw/zinc/38/42/68/557384268.db2.gz QHXZPCUSIUFKAP-PWRODBHTSA-N 0 3 436.851 3.802 50 10 IHCAHN CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(OCCN(CC)CC)cc1C2=O ZINC000027523319 563042946 /nfs/dbraw/zinc/04/29/46/563042946.db2.gz IWVBCTKXORWDNV-UHFFFAOYSA-N 0 3 438.568 3.903 50 10 IHCAHN COc1ccc(C[NH2+][C@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c([O-])c1 ZINC000065257028 569123323 /nfs/dbraw/zinc/12/33/23/569123323.db2.gz ADBRNRVQLAPSIL-FQEVSTJZSA-N 0 3 436.487 3.556 50 10 IHCAHN COc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137995 132226957 /nfs/dbraw/zinc/22/69/57/132226957.db2.gz VLILQGSNVMUPDR-QHCPKHFHSA-N 0 3 437.584 3.800 50 10 IHCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000014966912 556465772 /nfs/dbraw/zinc/46/57/72/556465772.db2.gz IRXQGEBQBZSAKO-GOSISDBHSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000014966912 556465773 /nfs/dbraw/zinc/46/57/73/556465773.db2.gz IRXQGEBQBZSAKO-GOSISDBHSA-N 0 3 442.556 3.727 50 10 IHCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000009232642 569513805 /nfs/dbraw/zinc/51/38/05/569513805.db2.gz QHXZPCUSIUFKAP-QHAWAJNXSA-N 0 3 436.851 3.802 50 10 IHCAHN CCOc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCc3ccccc3OC)CC2)c1[O-] ZINC000014889122 556456267 /nfs/dbraw/zinc/45/62/67/556456267.db2.gz FSGMIOGQLYEBDN-NRFANRHFSA-N 0 3 438.568 3.761 50 10 IHCAHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000102711262 557373674 /nfs/dbraw/zinc/37/36/74/557373674.db2.gz UUBLHKKQSQBZJU-WXFUMESZSA-N 0 3 443.503 3.812 50 10 IHCAHN COCC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2ccccc2[O-])C[C@@H]1c1cccc(OC)c1 ZINC000034740322 568824512 /nfs/dbraw/zinc/82/45/12/568824512.db2.gz XTFDACXCSJXCCZ-LADGPHEKSA-N 0 3 440.584 3.747 50 10 IHCAHN COCC(=O)N(CC(C)C)C[C@@H]1C[N@@H+](Cc2ccccc2[O-])C[C@@H]1c1cccc(OC)c1 ZINC000034740322 568824515 /nfs/dbraw/zinc/82/45/15/568824515.db2.gz XTFDACXCSJXCCZ-LADGPHEKSA-N 0 3 440.584 3.747 50 10 IHCAHN COCCN(Cc1c([O-])ccc2c(C)c(C)c(=O)oc21)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524729131 568903557 /nfs/dbraw/zinc/90/35/57/568903557.db2.gz FGBIXBWMQSNIMN-SIKLNZKXSA-N 0 3 428.573 3.828 50 10 biogenic IHCAHN COCCN(Cc1c([O-])ccc2c(C)c(C)c(=O)oc21)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524729131 568903558 /nfs/dbraw/zinc/90/35/58/568903558.db2.gz FGBIXBWMQSNIMN-SIKLNZKXSA-N 0 3 428.573 3.828 50 10 biogenic IHCAHN COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccncc3)c2C)C(=O)N(c2ccccc2)C1=O ZINC000009493442 536852536 /nfs/dbraw/zinc/85/25/36/536852536.db2.gz HOJPKDLZGJSNMG-CJLVFECKSA-N 0 3 444.491 3.514 50 10 IHCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000136371520 556689209 /nfs/dbraw/zinc/68/92/09/556689209.db2.gz QHXZPCUSIUFKAP-PCCBWWKXSA-N 0 3 436.851 3.802 50 10 IHCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000245241718 568913279 /nfs/dbraw/zinc/91/32/79/568913279.db2.gz NQUPGJZOCGMEGD-WXFUMESZSA-N 0 3 443.503 3.812 50 10 IHCAHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000245328544 568915057 /nfs/dbraw/zinc/91/50/57/568915057.db2.gz UUBLHKKQSQBZJU-TZRRMPRUSA-N 0 3 443.503 3.812 50 10 IHCAHN COc1cccc(C[NH2+][C@@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c1[O-] ZINC000065257023 569123309 /nfs/dbraw/zinc/12/33/09/569123309.db2.gz ZWSKUMSOXOKQKT-HXUWFJFHSA-N 0 3 436.487 3.556 50 10 IHCAHN CN1CCCc2cc([C@@H](CNC(=O)COc3ccc(F)cc3)N3CCCCC3)ccc21 ZINC000009137984 132227044 /nfs/dbraw/zinc/22/70/44/132227044.db2.gz ZSJDLNUNRATIFG-XMMPIXPASA-N 0 3 425.548 3.930 50 10 IHCAHN COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccncc3)c2C)C(=O)N(c2ccccc2)C1=O ZINC000004108031 536853738 /nfs/dbraw/zinc/85/37/38/536853738.db2.gz HOJPKDLZGJSNMG-JWGURIENSA-N 0 3 444.491 3.514 50 10 IHCAHN CCOc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCc3cccc(OC)c3)CC2)c1[O-] ZINC000011787531 556354216 /nfs/dbraw/zinc/35/42/16/556354216.db2.gz PYMPHJVJYGQNPM-QFIPXVFZSA-N 0 3 438.568 3.761 50 10 IHCAHN CCOc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCc3ccccc3OC)CC2)c1[O-] ZINC000014889120 556456221 /nfs/dbraw/zinc/45/62/21/556456221.db2.gz FSGMIOGQLYEBDN-OAQYLSRUSA-N 0 3 438.568 3.761 50 10 IHCAHN O=C(C1CC[NH+](Cc2cc(Cl)ccc2[O-])CC1)N1CCN(Cc2ccccc2)CC1 ZINC000000819224 557261189 /nfs/dbraw/zinc/26/11/89/557261189.db2.gz OPKYLRNAMYLNOA-UHFFFAOYSA-N 0 3 427.976 3.602 50 10 IHCAHN [O-]c1ccccc1C[N@H+](C[C@H](O)COc1ccc(Br)cc1)C[C@@H]1CCCO1 ZINC000009493298 569540688 /nfs/dbraw/zinc/54/06/88/569540688.db2.gz QZJLBKZWIMPBMG-ICSRJNTNSA-N 0 3 436.346 3.576 50 10 IHCAHN [O-]c1ccccc1C[N@@H+](C[C@H](O)COc1ccc(Br)cc1)C[C@@H]1CCCO1 ZINC000009493298 569540689 /nfs/dbraw/zinc/54/06/89/569540689.db2.gz QZJLBKZWIMPBMG-ICSRJNTNSA-N 0 3 436.346 3.576 50 10 IHCAHN COc1ccc(N2CCN(C(=O)c3ccc(SCCN4CCCCC4)nc3)CC2)cc1 ZINC000021663488 524419673 /nfs/dbraw/zinc/41/96/73/524419673.db2.gz FVLKLLZWJOBUDZ-UHFFFAOYSA-N 0 3 440.613 3.631 50 10 IHCAHN [O-]c1ccccc1C[N@H+](C[C@@H](O)COc1ccc(Br)cc1)C[C@H]1CCCO1 ZINC000239402683 526371273 /nfs/dbraw/zinc/37/12/73/526371273.db2.gz QZJLBKZWIMPBMG-UYAOXDASSA-N 0 3 436.346 3.576 50 10 IHCAHN [O-]c1ccccc1C[N@@H+](C[C@@H](O)COc1ccc(Br)cc1)C[C@H]1CCCO1 ZINC000239402683 526371279 /nfs/dbraw/zinc/37/12/79/526371279.db2.gz QZJLBKZWIMPBMG-UYAOXDASSA-N 0 3 436.346 3.576 50 10 IHCAHN CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)Cc1ccc(N2CCCCC2)cc1 ZINC000014095411 556367221 /nfs/dbraw/zinc/36/72/21/556367221.db2.gz ZSAYJGXPBAQMHL-UHFFFAOYSA-N 0 3 434.628 3.890 50 10 IHCAHN COc1ccc([O-])c(C[NH2+][C@@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c1 ZINC000049421013 557107437 /nfs/dbraw/zinc/10/74/37/557107437.db2.gz ACXLWGRVIMGAMC-HXUWFJFHSA-N 0 3 436.487 3.556 50 10 IHCAHN COc1ccc(C[NH2+][C@H]2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)c([O-])c1 ZINC000065257014 569123307 /nfs/dbraw/zinc/12/33/07/569123307.db2.gz GFWTUBFBJAILBX-FQEVSTJZSA-N 0 3 436.487 3.556 50 10 IHCAHN COCC[N@@H+](Cc1cc2c(C)cc(=O)oc2c(C)c1[O-])C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730656 569126047 /nfs/dbraw/zinc/12/60/47/569126047.db2.gz RLIITQGLILXDSN-SIKLNZKXSA-N 0 3 428.573 3.828 50 10 biogenic IHCAHN COCC[N@H+](Cc1cc2c(C)cc(=O)oc2c(C)c1[O-])C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730656 569126048 /nfs/dbraw/zinc/12/60/48/569126048.db2.gz RLIITQGLILXDSN-SIKLNZKXSA-N 0 3 428.573 3.828 50 10 biogenic IHCAHN CCOc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc(OCC)c1OCC ZINC000017307030 557052866 /nfs/dbraw/zinc/05/28/66/557052866.db2.gz RVSKLYLCALFWFE-NRFANRHFSA-N 0 3 443.588 3.981 50 10 IHCAHN CCN1CCN(c2ccc(NC(=O)CN(C)Cc3ccc(N4CCCCC4)cc3)cc2)CC1 ZINC000009604532 132323319 /nfs/dbraw/zinc/32/33/19/132323319.db2.gz LTZKKCFDMKXHQL-UHFFFAOYSA-N 0 3 449.643 3.889 50 10 IHCAHN COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3cccc(OC)c3[O-])C2)c(OC)c1 ZINC000012464065 524048302 /nfs/dbraw/zinc/04/83/02/524048302.db2.gz YHVOZPGTDJZOAK-GOSISDBHSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccc(CNC(=O)CC[C@H]2CCC[N@@H+](Cc3cccc(OC)c3[O-])C2)c(OC)c1 ZINC000012464065 524048305 /nfs/dbraw/zinc/04/83/05/524048305.db2.gz YHVOZPGTDJZOAK-GOSISDBHSA-N 0 3 442.556 3.727 50 10 IHCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000102712053 557374145 /nfs/dbraw/zinc/37/41/45/557374145.db2.gz NQUPGJZOCGMEGD-TZRRMPRUSA-N 0 3 443.503 3.812 50 10 IHCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@]3(C)C2=O)cc1 ZINC000245298190 569502529 /nfs/dbraw/zinc/50/25/29/569502529.db2.gz YFFJVCKJFJHJKI-SLSDLSHTSA-N 0 3 430.460 3.842 50 10 IHCAHN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc([O-])c(C[NH+]3CCN(C)CC3)c21 ZINC000022917758 521394000 /nfs/dbraw/zinc/39/40/00/521394000.db2.gz JJIHTANZKRUJHZ-UHFFFAOYSA-N 0 3 437.540 3.577 50 10 IHCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@]3(C)C2=O)cc1 ZINC000103561127 568897741 /nfs/dbraw/zinc/89/77/41/568897741.db2.gz YFFJVCKJFJHJKI-HWBMXIPRSA-N 0 3 430.460 3.842 50 10 IHCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@]3(C)C2=O)cc1 ZINC000020069314 569333163 /nfs/dbraw/zinc/33/31/63/569333163.db2.gz YFFJVCKJFJHJKI-WRALFONMSA-N 0 3 430.460 3.842 50 10 IHCAHN