smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c1 ZINC000005098023 204191362 /nfs/dbraw/zinc/19/13/62/204191362.db2.gz VKOGJVGIFPORGK-NRFANRHFSA-N 0 3 367.493 3.328 50 10 FGCAHN CN(C)c1ccc([C@@H](CNC(=O)c2cccc(F)c2)N2CCCC2)cc1 ZINC000005097981 204191512 /nfs/dbraw/zinc/19/15/12/204191512.db2.gz WZHDHPJYKJULPF-HXUWFJFHSA-N 0 3 355.457 3.459 50 10 FGCAHN Cc1cccc(NC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)c1 ZINC000035597200 204323577 /nfs/dbraw/zinc/32/35/77/204323577.db2.gz MYMTXTBFDGSBQH-HXUWFJFHSA-N 0 3 352.482 3.412 50 10 FGCAHN C[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3cc4c(cc3[O-])CCC4)CC2)C1 ZINC000054471482 205200990 /nfs/dbraw/zinc/20/09/90/205200990.db2.gz XAPSDPCOYBOGRU-MRXNPFEDSA-N 0 3 356.510 3.351 50 10 FGCAHN CCN1CCN(c2ccc(CNC(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000064756232 136133698 /nfs/dbraw/zinc/13/36/98/136133698.db2.gz DAQLZUQAPBPRRZ-UHFFFAOYSA-N 0 3 357.885 3.412 50 10 FGCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@@H+]3CCCC[C@@H]3CO)c2)c1 ZINC000012245106 494216847 /nfs/dbraw/zinc/21/68/47/494216847.db2.gz WNXUJOUJEPVCOP-QGZVFWFLSA-N 0 3 357.450 3.423 50 10 FGCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@H+]3CCCC[C@@H]3CO)c2)c1 ZINC000012245106 494216850 /nfs/dbraw/zinc/21/68/50/494216850.db2.gz WNXUJOUJEPVCOP-QGZVFWFLSA-N 0 3 357.450 3.423 50 10 FGCAHN [O-]c1ccc(Cl)cc1C1=NC2(CC[NH2+]CC2)N[C@@H](c2ccccc2O)C1 ZINC000015830202 494370016 /nfs/dbraw/zinc/37/00/16/494370016.db2.gz XWRFAPAMEKGFSG-MRXNPFEDSA-N 0 3 371.868 3.355 50 10 FGCAHN COc1ccc([O-])c([C@@H](C)[NH2+]C2CCN(C(=O)c3ccccc3F)CC2)c1 ZINC000097113253 495024162 /nfs/dbraw/zinc/02/41/62/495024162.db2.gz ULOXLYIKZQFKHV-CQSZACIVSA-N 0 3 372.440 3.495 50 10 FGCAHN O=C(C1CC[NH+](Cc2ccccc2[O-])CC1)N1CCc2ccccc2C1 ZINC000002828237 204061415 /nfs/dbraw/zinc/06/14/15/204061415.db2.gz FWVVILOECRFOSK-UHFFFAOYSA-N 0 3 350.462 3.189 50 10 FGCAHN CCOc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005097727 204192261 /nfs/dbraw/zinc/19/22/61/204192261.db2.gz IQOGZSCNHFNVMW-NRFANRHFSA-N 0 3 369.509 3.113 50 10 FGCAHN COc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005098015 204192293 /nfs/dbraw/zinc/19/22/93/204192293.db2.gz FIIIUPVGNIFXBC-HXUWFJFHSA-N 0 3 367.493 3.328 50 10 FGCAHN COCCN(C)CCCNC(=O)Nc1c(C)cc(Br)cc1C ZINC000048466894 570955729 /nfs/dbraw/zinc/95/57/29/570955729.db2.gz GSSCWHNJVAIIDS-UHFFFAOYSA-N 0 3 372.307 3.156 50 10 FGCAHN C[N@@H+](Cc1c([O-])ccc2ccc(=O)oc21)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730391 571258549 /nfs/dbraw/zinc/25/85/49/571258549.db2.gz HNEVCERPQUACIP-FUHWJXTLSA-N 0 3 356.466 3.195 50 10 FGCAHN C[N@H+](Cc1c([O-])ccc2ccc(=O)oc21)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730391 571258550 /nfs/dbraw/zinc/25/85/50/571258550.db2.gz HNEVCERPQUACIP-FUHWJXTLSA-N 0 3 356.466 3.195 50 10 FGCAHN CN(Cc1c([O-])ccc2ccc(=O)oc21)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524730391 571258551 /nfs/dbraw/zinc/25/85/51/571258551.db2.gz HNEVCERPQUACIP-FUHWJXTLSA-N 0 3 356.466 3.195 50 10 FGCAHN CN(Cc1c([O-])ccc2ccc(=O)oc21)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524730391 571258552 /nfs/dbraw/zinc/25/85/52/571258552.db2.gz HNEVCERPQUACIP-FUHWJXTLSA-N 0 3 356.466 3.195 50 10 FGCAHN CN(C)c1ccc([C@@H](CNC(=O)Cc2ccc(Cl)cc2)N(C)C)cc1 ZINC000005097685 204191972 /nfs/dbraw/zinc/19/19/72/204191972.db2.gz MVVDQXUWWHWDRJ-LJQANCHMSA-N 0 3 359.901 3.368 50 10 FGCAHN CN(C)[C@H](CNC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)CCN2C ZINC000035597191 204323998 /nfs/dbraw/zinc/32/39/98/204323998.db2.gz HCVDSQAUSTUSGJ-LJQANCHMSA-N 0 3 356.445 3.242 50 10 FGCAHN COc1cccc(C[N@@H+]2CCC[C@@H](c3nc(-c4cccnc4)no3)C2)c1[O-] ZINC000065492571 205356077 /nfs/dbraw/zinc/35/60/77/205356077.db2.gz MNQJHIQCWFDJAZ-MRXNPFEDSA-N 0 3 366.421 3.225 50 10 FGCAHN COc1cccc(C[N@H+]2CCC[C@@H](c3nc(-c4cccnc4)no3)C2)c1[O-] ZINC000065492571 205356080 /nfs/dbraw/zinc/35/60/80/205356080.db2.gz MNQJHIQCWFDJAZ-MRXNPFEDSA-N 0 3 366.421 3.225 50 10 FGCAHN O=C1CC[C@]2(CCC[N@@H+](Cc3ccccc3[O-])C2)CN1Cc1ccncc1 ZINC000072474841 494180632 /nfs/dbraw/zinc/18/06/32/494180632.db2.gz REWBIKNMJDQBAX-QFIPXVFZSA-N 0 3 365.477 3.192 50 10 FGCAHN O=C1CC[C@]2(CCC[N@H+](Cc3ccccc3[O-])C2)CN1Cc1ccncc1 ZINC000072474841 494180636 /nfs/dbraw/zinc/18/06/36/494180636.db2.gz REWBIKNMJDQBAX-QFIPXVFZSA-N 0 3 365.477 3.192 50 10 FGCAHN Cc1cc(O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000022941454 494543784 /nfs/dbraw/zinc/54/37/84/494543784.db2.gz OFIWCLUXCNIVGN-UHFFFAOYSA-N 0 3 354.450 3.056 50 10 FGCAHN COc1cccc(C[NH+]2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)c1[O-] ZINC000004725584 204158962 /nfs/dbraw/zinc/15/89/62/204158962.db2.gz XKPUABBFALKOCC-INIZCTEOSA-N 0 3 368.477 3.490 50 10 FGCAHN Cc1oc2ccc(O)c(CN3CCN(C)CC3)c2c1C(=O)OCC(C)C ZINC000019794010 494459895 /nfs/dbraw/zinc/45/98/95/494459895.db2.gz CQNBXEFBJVRWRA-UHFFFAOYSA-N 0 3 360.454 3.007 50 10 FGCAHN CN(C)[C@@H]1c2ccccc2C2(CC[NH+](Cc3cccc(F)c3[O-])CC2)[C@H]1O ZINC000020137405 494467295 /nfs/dbraw/zinc/46/72/95/494467295.db2.gz PSZSLGWATYMRBB-CTNGQTDRSA-N 0 3 370.468 3.042 50 10 FGCAHN C[C@@H](NC1CCN(c2ccc3c(c2)OCO3)CC1)c1cn2ccsc2n1 ZINC000067894991 494686464 /nfs/dbraw/zinc/68/64/64/494686464.db2.gz DRZCJFRTJBFIPH-CYBMUJFWSA-N 0 3 370.478 3.444 50 10 FGCAHN COc1ccc(N2CCN(C[C@H](O)c3c[nH]c4ccccc43)CC2)cc1 ZINC000020358269 524426829 /nfs/dbraw/zinc/42/68/29/524426829.db2.gz FQWQGJWISRBVCO-NRFANRHFSA-N 0 3 351.450 3.032 50 10 FGCAHN CCOc1cccc(C[NH+]2CCC(C(=O)N3CCC[C@H](C)C3)CC2)c1[O-] ZINC000005045755 204187080 /nfs/dbraw/zinc/18/70/80/204187080.db2.gz POKKKCMFBUUUDQ-INIZCTEOSA-N 0 3 360.498 3.261 50 10 FGCAHN CCCC[N@H+](C)C[C@@H]1C(=O)N(Cc2ccccc2)N[C@@H]1c1ccccc1[O-] ZINC000248237526 496974405 /nfs/dbraw/zinc/97/44/05/496974405.db2.gz NBKOOOMGVDBCEM-PZJWPPBQSA-N 0 3 367.493 3.328 50 10 FGCAHN CCCC[N@@H+](C)C[C@@H]1C(=O)N(Cc2ccccc2)N[C@@H]1c1ccccc1[O-] ZINC000248237526 496974410 /nfs/dbraw/zinc/97/44/10/496974410.db2.gz NBKOOOMGVDBCEM-PZJWPPBQSA-N 0 3 367.493 3.328 50 10 FGCAHN CN(C)c1ccc([C@H](CNC(=O)c2cccc(F)c2)N2CCCC2)cc1 ZINC000005097982 204191700 /nfs/dbraw/zinc/19/17/00/204191700.db2.gz WZHDHPJYKJULPF-FQEVSTJZSA-N 0 3 355.457 3.459 50 10 FGCAHN COCC(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683336 204978623 /nfs/dbraw/zinc/97/86/23/204978623.db2.gz WARTUGWKBWPVKB-UHFFFAOYSA-N 0 3 368.477 3.345 50 10 FGCAHN COc1cc(CN[C@H](C)c2ccc(N3CCN(C)CC3)cc2)cc(OC)c1 ZINC000058330147 136131609 /nfs/dbraw/zinc/13/16/09/136131609.db2.gz MUIQLADZWPDQOL-QGZVFWFLSA-N 0 3 369.509 3.306 50 10 FGCAHN COc1cccc(C[NH+]2CCC(C(=O)N(C)Cc3ccccc3)CC2)c1[O-] ZINC000000785861 493772821 /nfs/dbraw/zinc/77/28/21/493772821.db2.gz SHTFSFITJMXUCI-UHFFFAOYSA-N 0 3 368.477 3.271 50 10 FGCAHN COc1ccc([O-])c([C@H](C)[NH2+]C2CCN(C(=O)c3ccccc3F)CC2)c1 ZINC000097113252 495024500 /nfs/dbraw/zinc/02/45/00/495024500.db2.gz ULOXLYIKZQFKHV-AWEZNQCLSA-N 0 3 372.440 3.495 50 10 FGCAHN CC(=O)Nc1ccc(CNCc2ccc(N3CCSCC3)cc2)cc1 ZINC000048745541 136123773 /nfs/dbraw/zinc/12/37/73/136123773.db2.gz LUIIUJRGTBIQBG-UHFFFAOYSA-N 0 3 355.507 3.488 50 10 FGCAHN FC(F)(F)c1cc(N2CCOCC2)ccc1CNCc1ccncc1 ZINC000069714849 494000325 /nfs/dbraw/zinc/00/03/25/494000325.db2.gz AOHHLAYKTXJJNO-UHFFFAOYSA-N 0 3 351.372 3.227 50 10 FGCAHN CCNc1cc(C)c(O)c2c1C(=O)C1=C(C2=O)C(=O)C(C)CC1NCC ZINC000100643762 209216582 /nfs/dbraw/zinc/21/65/82/209216582.db2.gz INWFXCDEOOCMHA-UKRRQHHQSA-N 0 3 356.422 3.083 50 10 FGCAHN Cc1ccccc1N1CCN([C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)CC1 ZINC000023373020 136152682 /nfs/dbraw/zinc/15/26/82/136152682.db2.gz HRJFUTJVBHPAMT-OAQYLSRUSA-N 0 3 365.521 3.487 50 10 FGCAHN Cc1ccccc1N1CCN([C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)CC1 ZINC000023373020 136152683 /nfs/dbraw/zinc/15/26/83/136152683.db2.gz HRJFUTJVBHPAMT-OAQYLSRUSA-N 0 3 365.521 3.487 50 10 FGCAHN CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004837372 207052638 /nfs/dbraw/zinc/05/26/38/207052638.db2.gz GYKCOAYJKHCBQC-UHFFFAOYSA-N 0 3 350.418 3.132 50 10 FGCAHN CC(C)CCN1CC[N@H+](Cc2c([O-])ccc3ccccc32)C[C@@H]1CCO ZINC000020999817 494485023 /nfs/dbraw/zinc/48/50/23/494485023.db2.gz YRGUBSJWATYTKY-IBGZPJMESA-N 0 3 356.510 3.460 50 10 FGCAHN CC(C)CCN1CC[N@@H+](Cc2c([O-])ccc3ccccc32)C[C@@H]1CCO ZINC000020999817 494485027 /nfs/dbraw/zinc/48/50/27/494485027.db2.gz YRGUBSJWATYTKY-IBGZPJMESA-N 0 3 356.510 3.460 50 10 FGCAHN Cc1cccc(NC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)c1 ZINC000035597199 207226518 /nfs/dbraw/zinc/22/65/18/207226518.db2.gz MYMTXTBFDGSBQH-FQEVSTJZSA-N 0 3 352.482 3.412 50 10 FGCAHN COc1ccccc1NC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000022418316 494523366 /nfs/dbraw/zinc/52/33/66/494523366.db2.gz SNIORTDKQCBWOO-SFHVURJKSA-N 0 3 356.470 3.186 50 10 FGCAHN COc1cccc(C[NH+]2CCC(C(=O)NCc3ccc(C)cc3)CC2)c1[O-] ZINC000009833795 207286677 /nfs/dbraw/zinc/28/66/77/207286677.db2.gz NWCPLGAMKTUASC-UHFFFAOYSA-N 0 3 368.477 3.238 50 10 FGCAHN CN1CCc2cc([C@@H](CNC(=O)c3ccc(F)cc3)N3CCCC3)ccc21 ZINC000008963281 263358062 /nfs/dbraw/zinc/35/80/62/263358062.db2.gz RRTUVOHKTAGDHQ-OAQYLSRUSA-N 0 3 367.468 3.385 50 10 FGCAHN CCOc1ccc(CNC[C@@H](C)Oc2cccnc2)cc1COC(C)=O ZINC000055402552 494338591 /nfs/dbraw/zinc/33/85/91/494338591.db2.gz MFAILNYKKIDWRI-OAHLLOKOSA-N 0 3 358.438 3.101 50 10 FGCAHN CC(C)CCN1CC[N@H+](Cc2c([O-])ccc3ccccc32)C[C@H]1CCO ZINC000104408534 495282562 /nfs/dbraw/zinc/28/25/62/495282562.db2.gz YRGUBSJWATYTKY-LJQANCHMSA-N 0 3 356.510 3.460 50 10 FGCAHN CC(C)CCN1CC[N@@H+](Cc2c([O-])ccc3ccccc32)C[C@H]1CCO ZINC000104408534 495282565 /nfs/dbraw/zinc/28/25/65/495282565.db2.gz YRGUBSJWATYTKY-LJQANCHMSA-N 0 3 356.510 3.460 50 10 FGCAHN CN(C)[C@@H](CNC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)CCN2C ZINC000035597192 207226680 /nfs/dbraw/zinc/22/66/80/207226680.db2.gz HCVDSQAUSTUSGJ-IBGZPJMESA-N 0 3 356.445 3.242 50 10 FGCAHN COc1ccc(N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1 ZINC000000757042 536692112 /nfs/dbraw/zinc/69/21/12/536692112.db2.gz FSXZENNDQWXEEB-UHFFFAOYSA-N 0 3 365.521 3.482 50 10 FGCAHN CCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005097773 207079768 /nfs/dbraw/zinc/07/97/68/207079768.db2.gz TYDQLZPMNOQVEK-HXUWFJFHSA-N 0 3 355.482 3.184 50 10 FGCAHN CCNc1cc(C)c(O)c2c1C(=O)C1=C(C2=O)C(=O)C(C)CC1NCC ZINC000068601201 493847042 /nfs/dbraw/zinc/84/70/42/493847042.db2.gz INWFXCDEOOCMHA-HIFRSBDPSA-N 0 3 356.422 3.083 50 10 FGCAHN Oc1cc2c(cc1CN1CCN(CCOc3ccccc3)CC1)CCC2 ZINC000022794538 494536206 /nfs/dbraw/zinc/53/62/06/494536206.db2.gz SKBXXXWIFCVGRQ-UHFFFAOYSA-N 0 3 352.478 3.078 50 10 FGCAHN COc1ccc(N2CCCN(CCOc3ccccc3OC)CC2)cc1 ZINC000052467116 494028158 /nfs/dbraw/zinc/02/81/58/494028158.db2.gz ZDEXUVARCLIYTC-UHFFFAOYSA-N 0 3 356.466 3.295 50 10 FGCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@@H+]3CCCC[C@H]3CO)c2)c1 ZINC000012245107 207351245 /nfs/dbraw/zinc/35/12/45/207351245.db2.gz WNXUJOUJEPVCOP-KRWDZBQOSA-N 0 3 357.450 3.423 50 10 FGCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@H+]3CCCC[C@H]3CO)c2)c1 ZINC000012245107 207351250 /nfs/dbraw/zinc/35/12/50/207351250.db2.gz WNXUJOUJEPVCOP-KRWDZBQOSA-N 0 3 357.450 3.423 50 10 FGCAHN COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000005097894 493913305 /nfs/dbraw/zinc/91/33/05/493913305.db2.gz VYGCBDAXGBVVFR-NRFANRHFSA-N 0 3 367.493 3.328 50 10 FGCAHN CCCC[N@H+](C)C[C@H]1C(=O)N(Cc2ccccc2)N[C@@H]1c1ccccc1[O-] ZINC000248237527 496975051 /nfs/dbraw/zinc/97/50/51/496975051.db2.gz NBKOOOMGVDBCEM-TZIWHRDSSA-N 0 3 367.493 3.328 50 10 FGCAHN CCCC[N@@H+](C)C[C@H]1C(=O)N(Cc2ccccc2)N[C@@H]1c1ccccc1[O-] ZINC000248237527 496975057 /nfs/dbraw/zinc/97/50/57/496975057.db2.gz NBKOOOMGVDBCEM-TZIWHRDSSA-N 0 3 367.493 3.328 50 10 FGCAHN CCOc1cccc(CNCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)c1 ZINC000054179651 535459392 /nfs/dbraw/zinc/45/93/92/535459392.db2.gz TXTSNJREUSLNER-IBGZPJMESA-N 0 3 367.493 3.077 50 10 FGCAHN O=C1CN(c2ccc(CN3CCCCC[C@@H]3c3ccncc3)cc2)CCN1 ZINC000095982228 132216424 /nfs/dbraw/zinc/21/64/24/132216424.db2.gz KOYZJGJXPMATNK-OAQYLSRUSA-N 0 3 364.493 3.135 50 10 FGCAHN Cc1sc2[nH]c(CCNCc3ccc4c(c3)CCO4)nc(=O)c2c1C ZINC000952985144 762539641 /nfs/dbraw/zinc/53/96/41/762539641.db2.gz CLMDLZGVGYNQRY-UHFFFAOYSA-N 0 3 355.463 3.281 50 10 FGCAHN COc1cccc([C@H](c2cc3c(cc2O)OCO3)N2CCCC2)c1OC ZINC000003053349 493829957 /nfs/dbraw/zinc/82/99/57/493829957.db2.gz ZJOONADJXGMGJZ-LJQANCHMSA-N 0 3 357.406 3.323 50 10 FGCAHN COc1cccc(C[NH+]2CCC(C(=O)N(C)C3CCCCC3)CC2)c1[O-] ZINC000004679569 493886889 /nfs/dbraw/zinc/88/68/89/493886889.db2.gz CFGHXBUXCPCXGV-UHFFFAOYSA-N 0 3 360.498 3.404 50 10 FGCAHN COc1cccc(C[NH+]2CCC(C(=O)NC3CCCCCC3)CC2)c1[O-] ZINC000005746176 493941885 /nfs/dbraw/zinc/94/18/85/493941885.db2.gz AOKGGOAWUQWHIS-UHFFFAOYSA-N 0 3 360.498 3.452 50 10 FGCAHN CCOc1cccc(C[NH+]2CCC(C(=O)N3CCC(C)CC3)CC2)c1[O-] ZINC000000778802 210268905 /nfs/dbraw/zinc/26/89/05/210268905.db2.gz SVLIFNGCCLDBGG-UHFFFAOYSA-N 0 3 360.498 3.261 50 10 FGCAHN Cc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)ccc1[N+](=O)[O-] ZINC000005097700 493913649 /nfs/dbraw/zinc/91/36/49/493913649.db2.gz XZWGDCILJXJBSG-LJQANCHMSA-N 0 3 370.453 3.002 50 10 FGCAHN [O-]c1ccc(Cl)cc1CN1CC[N@H+](C2CCCCC2)[C@H](CCO)C1 ZINC000020994692 211301901 /nfs/dbraw/zinc/30/19/01/211301901.db2.gz JYWQRGRLPJNWIX-GOSISDBHSA-N 0 3 352.906 3.247 50 10 FGCAHN [O-]c1ccc(Cl)cc1CN1CC[N@@H+](C2CCCCC2)[C@H](CCO)C1 ZINC000020994692 211301905 /nfs/dbraw/zinc/30/19/05/211301905.db2.gz JYWQRGRLPJNWIX-GOSISDBHSA-N 0 3 352.906 3.247 50 10 FGCAHN CN(C)CCNc1cc(N(C)C)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000006737858 493977034 /nfs/dbraw/zinc/97/70/34/493977034.db2.gz WAVPMSOMYYNGJC-UHFFFAOYSA-N 0 3 350.422 3.079 50 10 FGCAHN CN1CCCc2cc([C@H](CNC(=O)c3ccco3)N3CCCC3)ccc21 ZINC000013008240 494276191 /nfs/dbraw/zinc/27/61/91/494276191.db2.gz OVBFDMAJXNRKBI-IBGZPJMESA-N 0 3 353.466 3.229 50 10 FGCAHN Cc1ccccc1N1CCN([C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)CC1 ZINC000023373023 136152764 /nfs/dbraw/zinc/15/27/64/136152764.db2.gz HRJFUTJVBHPAMT-NRFANRHFSA-N 0 3 365.521 3.487 50 10 FGCAHN Cc1ccccc1N1CCN([C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)CC1 ZINC000023373023 136152765 /nfs/dbraw/zinc/15/27/65/136152765.db2.gz HRJFUTJVBHPAMT-NRFANRHFSA-N 0 3 365.521 3.487 50 10 FGCAHN OCC[C@H]1CN(Cc2cc(Cl)ccc2O)CCN1Cc1ccccc1 ZINC000095499210 494980461 /nfs/dbraw/zinc/98/04/61/494980461.db2.gz DQKZFFAHBFWPML-IBGZPJMESA-N 0 3 360.885 3.114 50 10 FGCAHN CN1CCc2cc([C@@H](CNC(=O)Cc3cccs3)N3CCCC3)ccc21 ZINC000008963275 263357936 /nfs/dbraw/zinc/35/79/36/263357936.db2.gz FLKTWSHWJFXTGN-HXUWFJFHSA-N 0 3 369.534 3.236 50 10 FGCAHN CCOc1cccc(C[NH+]2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)c1[O-] ZINC000005045757 219643642 /nfs/dbraw/zinc/64/36/42/219643642.db2.gz POKKKCMFBUUUDQ-MRXNPFEDSA-N 0 3 360.498 3.261 50 10 FGCAHN COc1ccccc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000022418314 220385640 /nfs/dbraw/zinc/38/56/40/220385640.db2.gz SNIORTDKQCBWOO-GOSISDBHSA-N 0 3 356.470 3.186 50 10 FGCAHN COc1cccc(C[NH+]2CCC(C(=O)N[C@H](C)c3ccccc3)CC2)c1[O-] ZINC000004725585 493890114 /nfs/dbraw/zinc/89/01/14/493890114.db2.gz XKPUABBFALKOCC-MRXNPFEDSA-N 0 3 368.477 3.490 50 10 FGCAHN CCOc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097678 493913542 /nfs/dbraw/zinc/91/35/42/493913542.db2.gz PUQMEEAIQNJEHR-LJQANCHMSA-N 0 3 355.482 3.184 50 10 FGCAHN CN1CCc2cc([C@@H](CNC(=O)NC(C)(C)C)N3CCCCC3)ccc21 ZINC000035597224 494080304 /nfs/dbraw/zinc/08/03/04/494080304.db2.gz FXBRZMFMSUAXIZ-LJQANCHMSA-N 0 3 358.530 3.304 50 10 FGCAHN OCC[C@@H]1CN(Cc2cc(Cl)ccc2O)CCN1Cc1ccccc1 ZINC000023153491 494553524 /nfs/dbraw/zinc/55/35/24/494553524.db2.gz DQKZFFAHBFWPML-LJQANCHMSA-N 0 3 360.885 3.114 50 10 FGCAHN COc1ccc2ccc([O-])c(C[NH+]3CCC(C(=O)N4CCCC4)CC3)c2c1 ZINC000025050002 494693313 /nfs/dbraw/zinc/69/33/13/494693313.db2.gz BVOOWDQZBGYGQF-UHFFFAOYSA-N 0 3 368.477 3.388 50 10 FGCAHN NC(=O)[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2cc(Br)ccc21 ZINC000014075680 220103929 /nfs/dbraw/zinc/10/39/29/220103929.db2.gz MVAJTIJLBTWYGB-OAHLLOKOSA-N 0 3 363.255 3.148 50 10 FGCAHN NC(=O)[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2cc(Br)ccc21 ZINC000014075680 220103931 /nfs/dbraw/zinc/10/39/31/220103931.db2.gz MVAJTIJLBTWYGB-OAHLLOKOSA-N 0 3 363.255 3.148 50 10 FGCAHN COc1ccc(N2CCN(C[C@@H](O)c3c[nH]c4ccccc43)CC2)cc1 ZINC000020358268 524426129 /nfs/dbraw/zinc/42/61/29/524426129.db2.gz FQWQGJWISRBVCO-OAQYLSRUSA-N 0 3 351.450 3.032 50 10 FGCAHN CN1CCN([C@H](c2ccc(F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000019680914 220285392 /nfs/dbraw/zinc/28/53/92/220285392.db2.gz MIGHUSJWTOALIP-HXUWFJFHSA-N 0 3 351.425 3.416 50 10 FGCAHN CN1CC[NH+]([C@H](c2ccc(F)cc2)c2ccc3cccnc3c2[O-])CC1 ZINC000019680914 220285393 /nfs/dbraw/zinc/28/53/93/220285393.db2.gz MIGHUSJWTOALIP-HXUWFJFHSA-N 0 3 351.425 3.416 50 10 FGCAHN COc1cccc([C@@H](c2cc3c(cc2O)OCO3)N2CCCC2)c1OC ZINC000003053346 493829928 /nfs/dbraw/zinc/82/99/28/493829928.db2.gz ZJOONADJXGMGJZ-IBGZPJMESA-N 0 3 357.406 3.323 50 10 FGCAHN Cc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)ccc1[N+](=O)[O-] ZINC000005097698 493913421 /nfs/dbraw/zinc/91/34/21/493913421.db2.gz XZWGDCILJXJBSG-IBGZPJMESA-N 0 3 370.453 3.002 50 10 FGCAHN CCOc1cccc(CNCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)c1 ZINC000054179653 535459867 /nfs/dbraw/zinc/45/98/67/535459867.db2.gz TXTSNJREUSLNER-LJQANCHMSA-N 0 3 367.493 3.077 50 10 FGCAHN NC(=O)CCn1cc(CNCc2ccc3c(c2)CCCO3)c2ccccc21 ZINC000055199936 221062028 /nfs/dbraw/zinc/06/20/28/221062028.db2.gz WZNYWUAMBQJTOZ-UHFFFAOYSA-N 0 3 363.461 3.132 50 10 FGCAHN CC(C)Cn1cncc1CNC1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000067560969 221259518 /nfs/dbraw/zinc/25/95/18/221259518.db2.gz VUEWTJAPOGGNLH-UHFFFAOYSA-N 0 3 356.470 3.026 50 10 FGCAHN COc1ccc([C@@H](C)NCc2ccc(N3CCOCC3)cc2)c(OC)c1 ZINC000042790525 132301037 /nfs/dbraw/zinc/30/10/37/132301037.db2.gz UAVYMAJSBFZAQP-MRXNPFEDSA-N 0 3 356.466 3.391 50 10 FGCAHN COc1cc2c(cc1[C@H](c1cc3c(cc1O)OCO3)N1CCCC1)OCO2 ZINC000036646394 494094845 /nfs/dbraw/zinc/09/48/45/494094845.db2.gz QATRSYQIZNVQMT-FQEVSTJZSA-N 0 3 371.389 3.043 50 10 FGCAHN CC(=O)NCC[NH2+]Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1[O-] ZINC000299755196 526761995 /nfs/dbraw/zinc/76/19/95/526761995.db2.gz BAYPCGRQPQRMML-UHFFFAOYSA-N 0 3 369.852 3.487 50 10 FGCAHN NC(=O)[C@@H]1CCCN(c2ccc(CNCc3ccc(Cl)s3)cc2)C1 ZINC000054179462 136125104 /nfs/dbraw/zinc/12/51/04/136125104.db2.gz FQDVIPZMQHQEJV-CQSZACIVSA-N 0 3 363.914 3.393 50 10 FGCAHN CCNc1cc(C)c(O)c2c1C(=O)C1=C(C2=O)C(=O)C(C)CC1NCC ZINC000100643763 222249338 /nfs/dbraw/zinc/24/93/38/222249338.db2.gz INWFXCDEOOCMHA-ZFWWWQNUSA-N 0 3 356.422 3.083 50 10 FGCAHN CN(C)c1ccc([C@H](CNC(=O)Cc2ccc(F)cc2)N2CCCC2)cc1 ZINC000005097969 493913487 /nfs/dbraw/zinc/91/34/87/493913487.db2.gz SZUFMFIFKPTHAD-NRFANRHFSA-N 0 3 369.484 3.388 50 10 FGCAHN CCOc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005097728 493913676 /nfs/dbraw/zinc/91/36/76/493913676.db2.gz IQOGZSCNHFNVMW-OAQYLSRUSA-N 0 3 369.509 3.113 50 10 FGCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc(C)o4)C3)CC2)cc1 ZINC000019791248 524431427 /nfs/dbraw/zinc/43/14/27/524431427.db2.gz DXBGZNCVNVHPER-HXUWFJFHSA-N 0 3 369.509 3.383 50 10 FGCAHN NC(=O)[C@H]1CCCN(c2ccc(CNCc3ccc(Cl)s3)cc2)C1 ZINC000054179460 136125118 /nfs/dbraw/zinc/12/51/18/136125118.db2.gz FQDVIPZMQHQEJV-AWEZNQCLSA-N 0 3 363.914 3.393 50 10 FGCAHN CN(C)c1ccc([C@H](CNC(=O)Cc2ccc(Cl)cc2)N(C)C)cc1 ZINC000005097686 204191881 /nfs/dbraw/zinc/19/18/81/204191881.db2.gz MVVDQXUWWHWDRJ-IBGZPJMESA-N 0 3 359.901 3.368 50 10 FGCAHN CCCC[N@H+](C)C[C@@H]1C(=O)N(Cc2ccccc2)N[C@H]1c1ccccc1[O-] ZINC000048547492 493836786 /nfs/dbraw/zinc/83/67/86/493836786.db2.gz NBKOOOMGVDBCEM-FPOVZHCZSA-N 0 3 367.493 3.328 50 10 FGCAHN CCCC[N@@H+](C)C[C@@H]1C(=O)N(Cc2ccccc2)N[C@H]1c1ccccc1[O-] ZINC000048547492 493836790 /nfs/dbraw/zinc/83/67/90/493836790.db2.gz NBKOOOMGVDBCEM-FPOVZHCZSA-N 0 3 367.493 3.328 50 10 FGCAHN Cc1cc(C)c(O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000089568880 494324931 /nfs/dbraw/zinc/32/49/31/494324931.db2.gz NQOIPLMFMQWAGE-UHFFFAOYSA-N 0 3 354.450 3.056 50 10 FGCAHN O=C(CNC1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000075278367 494717125 /nfs/dbraw/zinc/71/71/25/494717125.db2.gz JOXDPLVNGPKTHJ-UHFFFAOYSA-N 0 3 362.429 3.323 50 10 FGCAHN O=C(NCC(F)(F)F)C1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000026688968 494834451 /nfs/dbraw/zinc/83/44/51/494834451.db2.gz FQCPVOLCVCRFLU-UHFFFAOYSA-N 0 3 366.383 3.436 50 10 FGCAHN C[C@@H](NCC(=O)Nc1ccc(Br)cc1)c1cc(O)ccc1O ZINC000095940802 494990733 /nfs/dbraw/zinc/99/07/33/494990733.db2.gz RPHPLVRHTVANLB-SNVBAGLBSA-N 0 3 365.227 3.150 50 10 FGCAHN CN(C)c1ccc([C@@H](CNC(=O)Cc2ccc(F)cc2)N2CCCC2)cc1 ZINC000005097967 204191222 /nfs/dbraw/zinc/19/12/22/204191222.db2.gz SZUFMFIFKPTHAD-OAQYLSRUSA-N 0 3 369.484 3.388 50 10 FGCAHN CC1(C)CC(NCc2c([O-])ccc3c4c(c(=O)oc32)CCC4)CC(C)(C)[NH2+]1 ZINC000006719920 204262864 /nfs/dbraw/zinc/26/28/64/204262864.db2.gz QEARCFHSNVGYBX-UHFFFAOYSA-N 0 3 370.493 3.386 50 10 FGCAHN CC1(C)CC([NH2+]Cc2c([O-])ccc3c4c(c(=O)oc32)CCC4)CC(C)(C)N1 ZINC000006719920 204262868 /nfs/dbraw/zinc/26/28/68/204262868.db2.gz QEARCFHSNVGYBX-UHFFFAOYSA-N 0 3 370.493 3.386 50 10 FGCAHN COc1ccc([C@@H](c2cc3c(cc2O)OCO3)N2CCCC2)c(OC)c1 ZINC000003053340 204076747 /nfs/dbraw/zinc/07/67/47/204076747.db2.gz SIIGPJRXGNGZQA-FQEVSTJZSA-N 0 3 357.406 3.323 50 10 FGCAHN CN1CCc2cc([C@H](CNC(=O)NC(C)(C)C)N3CCCCC3)ccc21 ZINC000035597223 204323864 /nfs/dbraw/zinc/32/38/64/204323864.db2.gz FXBRZMFMSUAXIZ-IBGZPJMESA-N 0 3 358.530 3.304 50 10 FGCAHN CN1CCc2cc([C@H](CNC(=O)c3cccc(F)c3)N3CCCC3)ccc21 ZINC000008963290 206219019 /nfs/dbraw/zinc/21/90/19/206219019.db2.gz IXNYQDVOJPOQGU-NRFANRHFSA-N 0 3 367.468 3.385 50 10 FGCAHN CCOC(=O)c1cnn2c1[nH]c(CN1CCC3(C1)CCCCCC3)cc2=O ZINC000079024448 494393774 /nfs/dbraw/zinc/39/37/74/494393774.db2.gz CQORWGHWWNPHSN-UHFFFAOYSA-N 0 3 372.469 3.158 50 10 FGCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@H](N2CCN(c3ccccc3F)CC2)C1 ZINC000020996841 494485259 /nfs/dbraw/zinc/48/52/59/494485259.db2.gz PBKOEISOYGMITL-LJQANCHMSA-N 0 3 369.484 3.318 50 10 FGCAHN [O-]c1ccccc1C[N@H+]1CCC[C@@H](N2CCN(c3ccccc3F)CC2)C1 ZINC000020996841 494485263 /nfs/dbraw/zinc/48/52/63/494485263.db2.gz PBKOEISOYGMITL-LJQANCHMSA-N 0 3 369.484 3.318 50 10 FGCAHN CCCC[N@H+](C)C[C@H]1C(=O)N(Cc2ccccc2)N[C@H]1c1ccccc1[O-] ZINC000048547490 493836384 /nfs/dbraw/zinc/83/63/84/493836384.db2.gz NBKOOOMGVDBCEM-CTNGQTDRSA-N 0 3 367.493 3.328 50 10 FGCAHN CCCC[N@@H+](C)C[C@H]1C(=O)N(Cc2ccccc2)N[C@H]1c1ccccc1[O-] ZINC000048547490 493836387 /nfs/dbraw/zinc/83/63/87/493836387.db2.gz NBKOOOMGVDBCEM-CTNGQTDRSA-N 0 3 367.493 3.328 50 10 FGCAHN O=C1CN(c2ccc(CN3CCCCC[C@H]3c3ccncc3)cc2)CCN1 ZINC000095982229 132216384 /nfs/dbraw/zinc/21/63/84/132216384.db2.gz KOYZJGJXPMATNK-NRFANRHFSA-N 0 3 364.493 3.135 50 10 FGCAHN COc1ccc([C@H](C)NCc2ccc(N3CCOCC3)cc2)c(OC)c1 ZINC000042790521 132301184 /nfs/dbraw/zinc/30/11/84/132301184.db2.gz UAVYMAJSBFZAQP-INIZCTEOSA-N 0 3 356.466 3.391 50 10 FGCAHN CCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005097772 204191276 /nfs/dbraw/zinc/19/12/76/204191276.db2.gz TYDQLZPMNOQVEK-FQEVSTJZSA-N 0 3 355.482 3.184 50 10 FGCAHN CN1CCc2cc([C@H](CNC(=O)Cc3cccs3)N3CCCC3)ccc21 ZINC000008963276 263357955 /nfs/dbraw/zinc/35/79/55/263357955.db2.gz FLKTWSHWJFXTGN-FQEVSTJZSA-N 0 3 369.534 3.236 50 10 FGCAHN COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000013008145 494276524 /nfs/dbraw/zinc/27/65/24/494276524.db2.gz BLOVLSRBXZPJRF-OAQYLSRUSA-N 0 3 367.493 3.110 50 10 FGCAHN COc1ccc(OC)c([C@@H](c2cc3c(cc2O)OCO3)N2CCCC2)c1 ZINC000005702460 207113358 /nfs/dbraw/zinc/11/33/58/207113358.db2.gz BROZPKRZPREIPJ-HXUWFJFHSA-N 0 3 357.406 3.323 50 10 FGCAHN CN1CCc2cc([C@H](CNC(=O)NC3CCCCC3)N3CCCC3)ccc21 ZINC000035597206 207226208 /nfs/dbraw/zinc/22/62/08/207226208.db2.gz IZYMFTAQBBGXJX-NRFANRHFSA-N 0 3 370.541 3.448 50 10 FGCAHN C[C@H](NC1CCN(c2ccc3c(c2)OCO3)CC1)c1cn2ccsc2n1 ZINC000067894990 494685547 /nfs/dbraw/zinc/68/55/47/494685547.db2.gz DRZCJFRTJBFIPH-ZDUSSCGKSA-N 0 3 370.478 3.444 50 10 FGCAHN CS(=O)(=O)Nc1cccc(CNCc2ccc(N3CCCCC3)cc2)c1 ZINC000089489969 525224267 /nfs/dbraw/zinc/22/42/67/525224267.db2.gz JOUPKRFECUWXQQ-UHFFFAOYSA-N 0 3 373.522 3.338 50 10 FGCAHN CCc1cc(=O)oc2c1ccc([O-])c2CNC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000008913960 207251595 /nfs/dbraw/zinc/25/15/95/207251595.db2.gz ZWRYOSHQTFSMIN-UHFFFAOYSA-N 0 3 358.482 3.460 50 10 FGCAHN CCc1cc(=O)oc2c1ccc([O-])c2C[NH2+]C1CC(C)(C)NC(C)(C)C1 ZINC000008913960 207251598 /nfs/dbraw/zinc/25/15/98/207251598.db2.gz ZWRYOSHQTFSMIN-UHFFFAOYSA-N 0 3 358.482 3.460 50 10 FGCAHN CCOc1cccc(CN2CCc3nnc(-c4ccccc4)n3CC2)c1O ZINC000020210263 494469639 /nfs/dbraw/zinc/46/96/39/494469639.db2.gz LWLYEYHDWTZOOH-UHFFFAOYSA-N 0 3 364.449 3.108 50 10 FGCAHN CN(C)CC[N@H+](Cc1ccccc1)Cc1cc(-c2cncnc2)ccc1[O-] ZINC000023362805 494563343 /nfs/dbraw/zinc/56/33/43/494563343.db2.gz SKAXKCYKMKITCT-UHFFFAOYSA-N 0 3 362.477 3.413 50 10 FGCAHN CN(C)CC[N@@H+](Cc1ccccc1)Cc1cc(-c2cncnc2)ccc1[O-] ZINC000023362805 494563347 /nfs/dbraw/zinc/56/33/47/494563347.db2.gz SKAXKCYKMKITCT-UHFFFAOYSA-N 0 3 362.477 3.413 50 10 FGCAHN COc1ccccc1C(=O)NCc1ccc(N2CCN(C(C)C)CC2)cc1 ZINC000064756239 536997673 /nfs/dbraw/zinc/99/76/73/536997673.db2.gz ZHXQNLGEYQBYNK-UHFFFAOYSA-N 0 3 367.493 3.156 50 10 FGCAHN CCOC(=O)c1cc(C(=O)[N-]c2ccccc2[N+](=O)NC(C)(C)C)nn1C ZINC000225428949 497062559 /nfs/dbraw/zinc/06/25/59/497062559.db2.gz PJOZJFPGGDOZCK-UHFFFAOYSA-O 0 3 374.421 3.133 50 10 FGCAHN COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000013008147 536742361 /nfs/dbraw/zinc/74/23/61/536742361.db2.gz BLOVLSRBXZPJRF-NRFANRHFSA-N 0 3 367.493 3.110 50 10 FGCAHN COc1ccc(-n2c(C)cc(CNCCC(=O)N3CCCC3)c2C)cc1 ZINC000012549075 207390520 /nfs/dbraw/zinc/39/05/20/207390520.db2.gz DZFSVHNUUUWIAZ-UHFFFAOYSA-N 0 3 355.482 3.205 50 10 FGCAHN CN1CCCc2cc([C@@H](CNC(=O)c3ccco3)N3CCCC3)ccc21 ZINC000013008238 494275912 /nfs/dbraw/zinc/27/59/12/494275912.db2.gz OVBFDMAJXNRKBI-LJQANCHMSA-N 0 3 353.466 3.229 50 10 FGCAHN COc1ccc(CCC(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005097687 207080463 /nfs/dbraw/zinc/08/04/63/207080463.db2.gz BYXNBWRYHUPXAD-OAQYLSRUSA-N 0 3 369.509 3.113 50 10 FGCAHN COc1cc(CN[C@@H](C)c2ccc(N3CCN(C)CC3)cc2)cc(OC)c1 ZINC000058330146 136131576 /nfs/dbraw/zinc/13/15/76/136131576.db2.gz MUIQLADZWPDQOL-KRWDZBQOSA-N 0 3 369.509 3.306 50 10 FGCAHN COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000005097893 207079909 /nfs/dbraw/zinc/07/99/09/207079909.db2.gz VYGCBDAXGBVVFR-OAQYLSRUSA-N 0 3 367.493 3.328 50 10 FGCAHN COc1cc(CN(C)Cc2cc3c(cc2O)OCO3)ccc1OC(F)F ZINC000008072549 207218925 /nfs/dbraw/zinc/21/89/25/207218925.db2.gz KQXMXUKDADUGSV-UHFFFAOYSA-N 0 3 367.348 3.363 50 10 FGCAHN [O-]c1ccc(-c2cncnc2)cc1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000064131771 494105960 /nfs/dbraw/zinc/10/59/60/494105960.db2.gz XTFKUEYPLZYWJV-UHFFFAOYSA-N 0 3 364.424 3.311 50 10 FGCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@H](N2CCN(c3ccccc3F)CC2)C1 ZINC000020996843 494485298 /nfs/dbraw/zinc/48/52/98/494485298.db2.gz PBKOEISOYGMITL-IBGZPJMESA-N 0 3 369.484 3.318 50 10 FGCAHN [O-]c1ccccc1C[N@H+]1CCC[C@H](N2CCN(c3ccccc3F)CC2)C1 ZINC000020996843 494485302 /nfs/dbraw/zinc/48/53/02/494485302.db2.gz PBKOEISOYGMITL-IBGZPJMESA-N 0 3 369.484 3.318 50 10 FGCAHN COc1ccc([C@H](c2cc3c(cc2O)OCO3)N2CCCC2)c(OC)c1 ZINC000001587298 210359899 /nfs/dbraw/zinc/35/98/99/210359899.db2.gz SIIGPJRXGNGZQA-HXUWFJFHSA-N 0 3 357.406 3.323 50 10 FGCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)c1 ZINC000011813034 494191200 /nfs/dbraw/zinc/19/12/00/494191200.db2.gz WAFXIASSCDLPRX-OAQYLSRUSA-N 0 3 359.441 3.357 50 10 FGCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)c1 ZINC000011813034 494191203 /nfs/dbraw/zinc/19/12/03/494191203.db2.gz WAFXIASSCDLPRX-OAQYLSRUSA-N 0 3 359.441 3.357 50 10 FGCAHN C[C@H](NCC(=O)Nc1ccc(Br)cc1)c1cc(O)ccc1O ZINC000095940801 494990599 /nfs/dbraw/zinc/99/05/99/494990599.db2.gz RPHPLVRHTVANLB-JTQLQIEISA-N 0 3 365.227 3.150 50 10 FGCAHN COc1cccc(C[N@@H+]2CCC[C@H](c3nc(-c4cccnc4)no3)C2)c1[O-] ZINC000065492568 221225570 /nfs/dbraw/zinc/22/55/70/221225570.db2.gz MNQJHIQCWFDJAZ-INIZCTEOSA-N 0 3 366.421 3.225 50 10 FGCAHN COc1cccc(C[N@H+]2CCC[C@H](c3nc(-c4cccnc4)no3)C2)c1[O-] ZINC000065492568 221225572 /nfs/dbraw/zinc/22/55/72/221225572.db2.gz MNQJHIQCWFDJAZ-INIZCTEOSA-N 0 3 366.421 3.225 50 10 FGCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@](CO)(Cc3ccc(F)cc3)C2)c1 ZINC000011813033 494191447 /nfs/dbraw/zinc/19/14/47/494191447.db2.gz WAFXIASSCDLPRX-NRFANRHFSA-N 0 3 359.441 3.357 50 10 FGCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@](CO)(Cc3ccc(F)cc3)C2)c1 ZINC000011813033 494191451 /nfs/dbraw/zinc/19/14/51/494191451.db2.gz WAFXIASSCDLPRX-NRFANRHFSA-N 0 3 359.441 3.357 50 10 FGCAHN COc1ccc([C@@H]2C[N@H+](Cc3ccccc3[O-])[C@H]3[C@@H]2N2CCC3CC2)cc1 ZINC000095383069 494970460 /nfs/dbraw/zinc/97/04/60/494970460.db2.gz DHSDIDAHRMMHCY-MDNUFGMLSA-N 0 3 364.489 3.463 50 10 FGCAHN COc1ccc([C@@H]2C[N@@H+](Cc3ccccc3[O-])[C@H]3[C@@H]2N2CCC3CC2)cc1 ZINC000095383069 494970463 /nfs/dbraw/zinc/97/04/63/494970463.db2.gz DHSDIDAHRMMHCY-MDNUFGMLSA-N 0 3 364.489 3.463 50 10 FGCAHN [O-]c1ccc(Cl)cc1C1=NC2(CC[NH2+]CC2)N[C@H](c2ccccc2O)C1 ZINC000015830200 211145466 /nfs/dbraw/zinc/14/54/66/211145466.db2.gz XWRFAPAMEKGFSG-INIZCTEOSA-N 0 3 371.868 3.355 50 10 FGCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4ccc(C)o4)C3)CC2)cc1 ZINC000019791249 524434678 /nfs/dbraw/zinc/43/46/78/524434678.db2.gz DXBGZNCVNVHPER-FQEVSTJZSA-N 0 3 369.509 3.383 50 10 FGCAHN NC(=O)[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2cc(Br)ccc21 ZINC000014075678 211069623 /nfs/dbraw/zinc/06/96/23/211069623.db2.gz MVAJTIJLBTWYGB-HNNXBMFYSA-N 0 3 363.255 3.148 50 10 FGCAHN NC(=O)[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2cc(Br)ccc21 ZINC000014075678 211069627 /nfs/dbraw/zinc/06/96/27/211069627.db2.gz MVAJTIJLBTWYGB-HNNXBMFYSA-N 0 3 363.255 3.148 50 10 FGCAHN C[C@H]1CCCN(C(=O)C2CC[NH+](Cc3cc4c(cc3[O-])CCC4)CC2)C1 ZINC000054471484 494238672 /nfs/dbraw/zinc/23/86/72/494238672.db2.gz XAPSDPCOYBOGRU-INIZCTEOSA-N 0 3 356.510 3.351 50 10 FGCAHN CCOCc1cc(CN[C@H]2COc3c(cccc3OC)C2)ccc1OC ZINC000014958202 211106587 /nfs/dbraw/zinc/10/65/87/211106587.db2.gz BLJAAETUUVEJLT-GOSISDBHSA-N 0 3 357.450 3.334 50 10 FGCAHN Oc1cc2c(cc1[C@@H](c1ccc3c(c1)OCO3)N1CCCCC1)OCO2 ZINC000005344584 493925625 /nfs/dbraw/zinc/92/56/25/493925625.db2.gz HABRLAIPVWNRBF-HXUWFJFHSA-N 0 3 355.390 3.425 50 10 FGCAHN COc1ccc2ccc([O-])c(C[NH+]3CCN(Cc4ccncc4)CC3)c2c1 ZINC000022797658 211364971 /nfs/dbraw/zinc/36/49/71/211364971.db2.gz HLVCEQMMDWYAOZ-UHFFFAOYSA-N 0 3 363.461 3.267 50 10 FGCAHN CCNc1cc(C)c(O)c2c1C(=O)C1=C(C2=O)C(=O)C(C)CC1NCC ZINC000100643760 222249250 /nfs/dbraw/zinc/24/92/50/222249250.db2.gz INWFXCDEOOCMHA-DZGCQCFKSA-N 0 3 356.422 3.083 50 10 FGCAHN CCOc1ccc(CNC[C@H](C)Oc2cccnc2)cc1COC(C)=O ZINC000055402558 494338736 /nfs/dbraw/zinc/33/87/36/494338736.db2.gz MFAILNYKKIDWRI-HNNXBMFYSA-N 0 3 358.438 3.101 50 10 FGCAHN CN1CCN([C@@H](c2ccc(F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000019680910 220286634 /nfs/dbraw/zinc/28/66/34/220286634.db2.gz MIGHUSJWTOALIP-FQEVSTJZSA-N 0 3 351.425 3.416 50 10 FGCAHN CN1CC[NH+]([C@@H](c2ccc(F)cc2)c2ccc3cccnc3c2[O-])CC1 ZINC000019680910 220286639 /nfs/dbraw/zinc/28/66/39/220286639.db2.gz MIGHUSJWTOALIP-FQEVSTJZSA-N 0 3 351.425 3.416 50 10 FGCAHN CN1CCc2cc([C@@H](CNC(=O)NC3CCCCC3)N3CCCC3)ccc21 ZINC000035597205 494080129 /nfs/dbraw/zinc/08/01/29/494080129.db2.gz IZYMFTAQBBGXJX-OAQYLSRUSA-N 0 3 370.541 3.448 50 10 FGCAHN COc1cc2c(cc1[C@@H](c1cc3c(cc1O)OCO3)N1CCCC1)OCO2 ZINC000036646393 494094964 /nfs/dbraw/zinc/09/49/64/494094964.db2.gz QATRSYQIZNVQMT-HXUWFJFHSA-N 0 3 371.389 3.043 50 10 FGCAHN [O-]c1ccc(Cl)cc1CN1CC[N@H+](C2CCCCC2)[C@@H](CCO)C1 ZINC000020994695 220347838 /nfs/dbraw/zinc/34/78/38/220347838.db2.gz JYWQRGRLPJNWIX-SFHVURJKSA-N 0 3 352.906 3.247 50 10 FGCAHN [O-]c1ccc(Cl)cc1CN1CC[N@@H+](C2CCCCC2)[C@@H](CCO)C1 ZINC000020994695 220347841 /nfs/dbraw/zinc/34/78/41/220347841.db2.gz JYWQRGRLPJNWIX-SFHVURJKSA-N 0 3 352.906 3.247 50 10 FGCAHN CCOc1ccccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097677 493913354 /nfs/dbraw/zinc/91/33/54/493913354.db2.gz PUQMEEAIQNJEHR-IBGZPJMESA-N 0 3 355.482 3.184 50 10 FGCAHN COc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)c1 ZINC000005098021 493913787 /nfs/dbraw/zinc/91/37/87/493913787.db2.gz VKOGJVGIFPORGK-OAQYLSRUSA-N 0 3 367.493 3.328 50 10 FGCAHN COc1ccccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005098016 493913920 /nfs/dbraw/zinc/91/39/20/493913920.db2.gz FIIIUPVGNIFXBC-FQEVSTJZSA-N 0 3 367.493 3.328 50 10 FGCAHN CN(C)c1ccc(CNC(=O)C2CCN(Cc3ccccc3)CC2)cc1 ZINC000047303319 494677311 /nfs/dbraw/zinc/67/73/11/494677311.db2.gz WAJIWXDUHASCRM-UHFFFAOYSA-N 0 3 351.494 3.281 50 10 FGCAHN CN(C)c1ccc(CNC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000024980664 494687285 /nfs/dbraw/zinc/68/72/85/494687285.db2.gz QCOZQFFZZIVTBY-UHFFFAOYSA-N 0 3 366.509 3.216 50 10 FGCAHN COc1ccc(CCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005097688 493913567 /nfs/dbraw/zinc/91/35/67/493913567.db2.gz BYXNBWRYHUPXAD-NRFANRHFSA-N 0 3 369.509 3.113 50 10 FGCAHN COc1ccc(OC)c([C@H](c2cc3c(cc2O)OCO3)N2CCCC2)c1 ZINC000005702462 493940293 /nfs/dbraw/zinc/94/02/93/493940293.db2.gz BROZPKRZPREIPJ-FQEVSTJZSA-N 0 3 357.406 3.323 50 10 FGCAHN CCOCc1cc(CN[C@@H]2COc3c(cccc3OC)C2)ccc1OC ZINC000014958198 494330583 /nfs/dbraw/zinc/33/05/83/494330583.db2.gz BLJAAETUUVEJLT-SFHVURJKSA-N 0 3 357.450 3.334 50 10 FGCAHN O=C(NC1CC[NH+](Cc2cc3c(cc2[O-])CCC3)CC1)c1ccccc1 ZINC000032888199 494023764 /nfs/dbraw/zinc/02/37/64/494023764.db2.gz UNXATYHXAOQGKZ-UHFFFAOYSA-N 0 3 350.462 3.275 50 10 FGCAHN O=C1CC[C@@]2(CCC[N@@H+](Cc3ccccc3[O-])C2)CN1Cc1ccncc1 ZINC000072474842 494180518 /nfs/dbraw/zinc/18/05/18/494180518.db2.gz REWBIKNMJDQBAX-JOCHJYFZSA-N 0 3 365.477 3.192 50 10 FGCAHN O=C1CC[C@@]2(CCC[N@H+](Cc3ccccc3[O-])C2)CN1Cc1ccncc1 ZINC000072474842 494180521 /nfs/dbraw/zinc/18/05/21/494180521.db2.gz REWBIKNMJDQBAX-JOCHJYFZSA-N 0 3 365.477 3.192 50 10 FGCAHN NC(=O)C1CC[NH+](Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000003352590 493840092 /nfs/dbraw/zinc/84/00/92/493840092.db2.gz XSEMHTQVROQTBI-UHFFFAOYSA-N 0 3 363.255 3.005 50 10 FGCAHN Oc1cc2c(cc1[C@H](c1ccc3c(c1)OCO3)N1CCCCC1)OCO2 ZINC000005344579 493926127 /nfs/dbraw/zinc/92/61/27/493926127.db2.gz HABRLAIPVWNRBF-FQEVSTJZSA-N 0 3 355.390 3.425 50 10 FGCAHN CN1CCc2cc([C@@H](CNC(=O)c3cccc(F)c3)N3CCCC3)ccc21 ZINC000008963289 494110819 /nfs/dbraw/zinc/11/08/19/494110819.db2.gz IXNYQDVOJPOQGU-OAQYLSRUSA-N 0 3 367.468 3.385 50 10 FGCAHN CN1CCc2cc([C@H](CNC(=O)c3ccc(F)cc3)N3CCCC3)ccc21 ZINC000008963282 263358155 /nfs/dbraw/zinc/35/81/55/263358155.db2.gz RRTUVOHKTAGDHQ-NRFANRHFSA-N 0 3 367.468 3.385 50 10 FGCAHN CC(C)=CCN1CC[N@H+](Cc2c([O-])ccc3ccccc32)C[C@@H]1CCO ZINC000020782726 519428250 /nfs/dbraw/zinc/42/82/50/519428250.db2.gz WKPJCYIJHJJMBN-IBGZPJMESA-N 0 3 354.494 3.380 50 10 FGCAHN CC(C)=CCN1CC[N@@H+](Cc2c([O-])ccc3ccccc32)C[C@@H]1CCO ZINC000020782726 519428260 /nfs/dbraw/zinc/42/82/60/519428260.db2.gz WKPJCYIJHJJMBN-IBGZPJMESA-N 0 3 354.494 3.380 50 10 FGCAHN