smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2ccc(F)cc2F)C1 ZINC000042437778 205095225 /nfs/dbraw/zinc/09/52/25/205095225.db2.gz OJHWUIRAOSSOPX-OAHLLOKOSA-N 0 3 369.415 4.440 50 10 FICAHN [O-]c1ccccc1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2ccc(F)cc2F)C1 ZINC000042437778 205095228 /nfs/dbraw/zinc/09/52/28/205095228.db2.gz OJHWUIRAOSSOPX-OAHLLOKOSA-N 0 3 369.415 4.440 50 10 FICAHN CN1CCCc2cc(C[NH2+]Cc3cc(-c4cccnc4)ccc3[O-])ccc21 ZINC000299765301 536396593 /nfs/dbraw/zinc/39/65/93/536396593.db2.gz AAGRRHREHMBONQ-UHFFFAOYSA-N 0 3 359.473 4.126 50 10 FICAHN Cc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683285 570532116 /nfs/dbraw/zinc/53/21/16/570532116.db2.gz ITEMKJKLLZBLTM-UHFFFAOYSA-N 0 3 366.505 4.354 50 10 FICAHN COc1cccc(O)c1CN1CCC[C@H](C(=O)c2cccc(Cl)c2)C1 ZINC000014977379 570827786 /nfs/dbraw/zinc/82/77/86/570827786.db2.gz CMCBTJXJEYNZRX-HNNXBMFYSA-N 0 3 359.853 4.149 50 10 FICAHN CN(C)c1ccc(CN[C@@H]2CCCc3c2cnn3Cc2ccccc2)cc1 ZINC000027222615 571011196 /nfs/dbraw/zinc/01/11/96/571011196.db2.gz NTWBGNKHTNVBKY-JOCHJYFZSA-N 0 3 360.505 4.165 50 10 FICAHN CCOc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3CC(C)C)C2)c1[O-] ZINC000042942819 571099350 /nfs/dbraw/zinc/09/93/50/571099350.db2.gz NBVPSYOXYQZEFA-INIZCTEOSA-N 0 3 357.498 4.092 50 10 FICAHN CCOc1cccc(C[N@H+]2CCC[C@H](c3n[nH]cc3CC(C)C)C2)c1[O-] ZINC000042942819 571099354 /nfs/dbraw/zinc/09/93/54/571099354.db2.gz NBVPSYOXYQZEFA-INIZCTEOSA-N 0 3 357.498 4.092 50 10 FICAHN O=[N+]([O-])c1ccc([C@@H]2c3cccn3CCCN2Cc2ccccc2O)cc1 ZINC000036347782 205010125 /nfs/dbraw/zinc/01/01/25/205010125.db2.gz QDWHGGUQEIOLEJ-OAQYLSRUSA-N 0 3 363.417 4.097 50 10 FICAHN CC(C)Oc1cccc(C(=O)[C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)c1 ZINC000012594868 570753115 /nfs/dbraw/zinc/75/31/15/570753115.db2.gz WMYPRPBYYKEPIP-IBGZPJMESA-N 0 3 353.462 4.274 50 10 FICAHN CC(C)Oc1cccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)c1 ZINC000012594868 570753119 /nfs/dbraw/zinc/75/31/19/570753119.db2.gz WMYPRPBYYKEPIP-IBGZPJMESA-N 0 3 353.462 4.274 50 10 FICAHN Cc1cc2c(o1)CC(C)(C)C[C@H]2NCc1ccc(N2CCOCC2)cc1 ZINC000040138931 571083498 /nfs/dbraw/zinc/08/34/98/571083498.db2.gz FKSCHRCOFUFCFL-HXUWFJFHSA-N 0 3 354.494 4.228 50 10 FICAHN Cc1cc(O)c(CN2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1C ZINC000054518479 205199788 /nfs/dbraw/zinc/19/97/88/205199788.db2.gz OORFTPYSONFSFC-UHFFFAOYSA-N 0 3 359.416 4.382 50 10 FICAHN COc1ccc2ccc([O-])c(C[N@@H+]3CCN(C)C[C@@H]3c3ccccc3)c2c1 ZINC000109035858 206247502 /nfs/dbraw/zinc/24/75/02/206247502.db2.gz NTXZUQBBPRJNQU-JOCHJYFZSA-N 0 3 362.473 4.043 50 10 FICAHN COc1ccc2ccc([O-])c(C[N@H+]3CCN(C)C[C@@H]3c3ccccc3)c2c1 ZINC000109035858 206247507 /nfs/dbraw/zinc/24/75/07/206247507.db2.gz NTXZUQBBPRJNQU-JOCHJYFZSA-N 0 3 362.473 4.043 50 10 FICAHN COc1ccc(N2CCN(Cc3cc(C(C)C)c(C)cc3O)CC2)cc1 ZINC000003384665 132385244 /nfs/dbraw/zinc/38/52/44/132385244.db2.gz PPEIUESDWAPNBD-UHFFFAOYSA-N 0 3 354.494 4.155 50 10 FICAHN CCCC(=O)N(c1cccc(C)c1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034680506 570531206 /nfs/dbraw/zinc/53/12/06/570531206.db2.gz LZOPPOGCPYDXAA-UHFFFAOYSA-N 0 3 366.505 4.498 50 10 FICAHN COc1cccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)c1O ZINC000012577727 570751416 /nfs/dbraw/zinc/75/14/16/570751416.db2.gz WMOHGZJBKWVWKX-HNNXBMFYSA-N 0 3 373.880 4.458 50 10 FICAHN Cc1cc2c(o1)CC(C)(C)C[C@@H]2NCc1ccc(N2CCOCC2)cc1 ZINC000040138930 571083603 /nfs/dbraw/zinc/08/36/03/571083603.db2.gz FKSCHRCOFUFCFL-FQEVSTJZSA-N 0 3 354.494 4.228 50 10 FICAHN O=C(Nc1ccccc1)[C@@H]1CCC[N@@H+](Cc2c([O-])ccc3ccccc32)C1 ZINC000012733959 571058105 /nfs/dbraw/zinc/05/81/05/571058105.db2.gz BBKKGISGBXFDGO-GOSISDBHSA-N 0 3 360.457 4.396 50 10 FICAHN O=C(Nc1ccccc1)[C@@H]1CCC[N@H+](Cc2c([O-])ccc3ccccc32)C1 ZINC000012733959 571058107 /nfs/dbraw/zinc/05/81/07/571058107.db2.gz BBKKGISGBXFDGO-GOSISDBHSA-N 0 3 360.457 4.396 50 10 FICAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3CC(C)C)C2)c1[O-] ZINC000042942822 571099240 /nfs/dbraw/zinc/09/92/40/571099240.db2.gz NBVPSYOXYQZEFA-MRXNPFEDSA-N 0 3 357.498 4.092 50 10 FICAHN CCOc1cccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3CC(C)C)C2)c1[O-] ZINC000042942822 571099241 /nfs/dbraw/zinc/09/92/41/571099241.db2.gz NBVPSYOXYQZEFA-MRXNPFEDSA-N 0 3 357.498 4.092 50 10 FICAHN Cc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccccc1[O-])C1CCCCC1 ZINC000006082923 204235674 /nfs/dbraw/zinc/23/56/74/204235674.db2.gz KQTVIFQARXOSBP-NRFANRHFSA-N 0 3 369.505 4.275 50 10 FICAHN Cc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccccc1[O-])C1CCCCC1 ZINC000006082923 204235678 /nfs/dbraw/zinc/23/56/78/204235678.db2.gz KQTVIFQARXOSBP-NRFANRHFSA-N 0 3 369.505 4.275 50 10 FICAHN O=C(C1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1)N1CCCCCC1 ZINC000008338775 204327403 /nfs/dbraw/zinc/32/74/03/204327403.db2.gz STOXMUDTNSZBPH-UHFFFAOYSA-N 0 3 366.505 4.160 50 10 FICAHN CC[NH+](CC)CCN(C)Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000020918559 520641282 /nfs/dbraw/zinc/64/12/82/520641282.db2.gz FCRIXHBDPBJEMG-UHFFFAOYSA-N 0 3 369.534 4.443 50 10 FICAHN CCN(CC)CC[N@H+](C)Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000020918559 520641291 /nfs/dbraw/zinc/64/12/91/520641291.db2.gz FCRIXHBDPBJEMG-UHFFFAOYSA-N 0 3 369.534 4.443 50 10 FICAHN CCN(CC)CC[N@@H+](C)Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000020918559 520641299 /nfs/dbraw/zinc/64/12/99/520641299.db2.gz FCRIXHBDPBJEMG-UHFFFAOYSA-N 0 3 369.534 4.443 50 10 FICAHN [O-]c1ccccc1C[NH+]1CCC(c2n[nH]cc2CCc2ccccc2)CC1 ZINC000012097915 570717987 /nfs/dbraw/zinc/71/79/87/570717987.db2.gz LFQMAPQOOMXDJG-UHFFFAOYSA-N 0 3 361.489 4.280 50 10 FICAHN COC(=O)c1cc2ccccc2c(CN(C)Cc2ccc(Cl)nc2)c1O ZINC000032770209 570796983 /nfs/dbraw/zinc/79/69/83/570796983.db2.gz QOBWVXHMVIBTLO-UHFFFAOYSA-N 0 3 370.836 4.012 50 10 FICAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(F)c2)C1 ZINC000015069975 570831511 /nfs/dbraw/zinc/83/15/11/570831511.db2.gz ZBOAIRCGDNDTJP-QGZVFWFLSA-N 0 3 351.425 4.301 50 10 FICAHN [O-]c1ccccc1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(F)c2)C1 ZINC000015069975 570831513 /nfs/dbraw/zinc/83/15/13/570831513.db2.gz ZBOAIRCGDNDTJP-QGZVFWFLSA-N 0 3 351.425 4.301 50 10 FICAHN CN(C)c1ccc([C@@H](c2c([O-])ccc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000019335814 570886075 /nfs/dbraw/zinc/88/60/75/570886075.db2.gz AOKFPHCXBJQQJA-QHCPKHFHSA-N 0 3 362.473 4.033 50 10 FICAHN CCN(Cc1ccc(N(C)C)cc1)Cc1cnc2c(cnn2C(C)C)c1 ZINC000095393708 571329278 /nfs/dbraw/zinc/32/92/78/571329278.db2.gz FJIWHTKKGBCBDE-UHFFFAOYSA-N 0 3 351.498 4.100 50 10 FICAHN Cc1ccccc1OC[C@H](O)C[N@H+](Cc1ccccc1[O-])C1CCCCC1 ZINC000006082920 204236522 /nfs/dbraw/zinc/23/65/22/204236522.db2.gz KQTVIFQARXOSBP-OAQYLSRUSA-N 0 3 369.505 4.275 50 10 FICAHN Cc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccccc1[O-])C1CCCCC1 ZINC000006082920 204236525 /nfs/dbraw/zinc/23/65/25/204236525.db2.gz KQTVIFQARXOSBP-OAQYLSRUSA-N 0 3 369.505 4.275 50 10 FICAHN CCC(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683312 570532175 /nfs/dbraw/zinc/53/21/75/570532175.db2.gz XLRHDMDPISZOHG-UHFFFAOYSA-N 0 3 352.478 4.108 50 10 FICAHN [O-]c1cc2c(cc1C[N@@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)OCO2 ZINC000007142498 204289980 /nfs/dbraw/zinc/28/99/80/204289980.db2.gz DOSDRWFPGUKMSP-CYBMUJFWSA-N 0 3 368.458 4.110 50 10 FICAHN [O-]c1cc2c(cc1C[N@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)OCO2 ZINC000007142498 204289984 /nfs/dbraw/zinc/28/99/84/204289984.db2.gz DOSDRWFPGUKMSP-CYBMUJFWSA-N 0 3 368.458 4.110 50 10 FICAHN Cc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(C)n1-c1ccncc1 ZINC000001162402 570485948 /nfs/dbraw/zinc/48/59/48/570485948.db2.gz NGDFOEBLGPLLMQ-KGENOOAVSA-N 0 3 356.429 4.295 50 10 FICAHN COc1cccc(CN2CCC[C@H](C(=O)c3ccccc3SC)C2)c1O ZINC000012022003 570714589 /nfs/dbraw/zinc/71/45/89/570714589.db2.gz CQKROLADHYXHMZ-HNNXBMFYSA-N 0 3 371.502 4.218 50 10 FICAHN COc1cccc(CN2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)c1O ZINC000012073549 570716505 /nfs/dbraw/zinc/71/65/05/570716505.db2.gz BHTYXZJYPWRIDI-OAHLLOKOSA-N 0 3 359.853 4.149 50 10 FICAHN [O-]c1ccccc1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2ccccc2F)C1 ZINC000043056887 205100272 /nfs/dbraw/zinc/10/02/72/205100272.db2.gz HXVJMLVHIOLCSX-INIZCTEOSA-N 0 3 351.425 4.301 50 10 FICAHN [O-]c1ccccc1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2ccccc2F)C1 ZINC000043056887 205100277 /nfs/dbraw/zinc/10/02/77/205100277.db2.gz HXVJMLVHIOLCSX-INIZCTEOSA-N 0 3 351.425 4.301 50 10 FICAHN CCOc1cccc(C[NH2+][C@H](c2ccc3c(c2)OCCO3)C(C)C)c1[O-] ZINC000058440372 205275494 /nfs/dbraw/zinc/27/54/94/205275494.db2.gz VZEQZPCHMAYYIF-FQEVSTJZSA-N 0 3 357.450 4.049 50 10 FICAHN CCOc1cccc(C[NH2+][C@@H](c2ccc3c(c2)OCCO3)C(C)C)c1[O-] ZINC000058440371 205275859 /nfs/dbraw/zinc/27/58/59/205275859.db2.gz VZEQZPCHMAYYIF-HXUWFJFHSA-N 0 3 357.450 4.049 50 10 FICAHN Cc1cc(O)c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C ZINC000003351747 132385161 /nfs/dbraw/zinc/38/51/61/132385161.db2.gz QTSWACJOAOWUAV-UHFFFAOYSA-N 0 3 364.411 4.350 50 10 FICAHN CC(C)CC(=O)N(c1ccccc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683483 570532341 /nfs/dbraw/zinc/53/23/41/570532341.db2.gz IZDIGTVJZAEAEJ-UHFFFAOYSA-N 0 3 366.505 4.436 50 10 FICAHN COc1ccc(O)c(CN2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)c1 ZINC000011950499 570712823 /nfs/dbraw/zinc/71/28/23/570712823.db2.gz RVVBARXKFBXUHQ-OAHLLOKOSA-N 0 3 359.853 4.149 50 10 FICAHN COc1c(C)cc(C(=O)[C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)cc1C ZINC000012759140 570759996 /nfs/dbraw/zinc/75/99/96/570759996.db2.gz CRUJRDAYYBTVOD-SFHVURJKSA-N 0 3 353.462 4.113 50 10 FICAHN COc1c(C)cc(C(=O)[C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)cc1C ZINC000012759140 570760000 /nfs/dbraw/zinc/76/00/00/570760000.db2.gz CRUJRDAYYBTVOD-SFHVURJKSA-N 0 3 353.462 4.113 50 10 FICAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000019595630 570895780 /nfs/dbraw/zinc/89/57/80/570895780.db2.gz NAXDHWXMVXAYBU-RMKNXTFCSA-N 0 3 358.485 4.376 50 10 FICAHN CCOc1cccc(C[N@H+](C)[C@H]2CCCN(Cc3ccccc3F)C2)c1[O-] ZINC000023359779 570962028 /nfs/dbraw/zinc/96/20/28/570962028.db2.gz IYSRPKGRWHOZSL-IBGZPJMESA-N 0 3 372.484 4.026 50 10 FICAHN CCOc1cccc(C[N@@H+](C)[C@H]2CCCN(Cc3ccccc3F)C2)c1[O-] ZINC000023359779 570962033 /nfs/dbraw/zinc/96/20/33/570962033.db2.gz IYSRPKGRWHOZSL-IBGZPJMESA-N 0 3 372.484 4.026 50 10 FICAHN CCN(CC)c1ccc(CNCc2ccc(OC(F)F)c(OC)c2)cc1 ZINC000008395600 207232950 /nfs/dbraw/zinc/23/29/50/207232950.db2.gz LTIHAQQKAWZQEX-UHFFFAOYSA-N 0 3 364.436 4.433 50 10 FICAHN COc1ccc(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)cc1C ZINC000012464382 207381215 /nfs/dbraw/zinc/38/12/15/207381215.db2.gz BMRHXHIMEOMXKM-OAHLLOKOSA-N 0 3 353.441 4.488 50 10 FICAHN CC(C)Oc1cccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)c1 ZINC000012594863 207399771 /nfs/dbraw/zinc/39/97/71/207399771.db2.gz WMYPRPBYYKEPIP-LJQANCHMSA-N 0 3 353.462 4.274 50 10 FICAHN CC(C)Oc1cccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)c1 ZINC000012594863 207399776 /nfs/dbraw/zinc/39/97/76/207399776.db2.gz WMYPRPBYYKEPIP-LJQANCHMSA-N 0 3 353.462 4.274 50 10 FICAHN CN(C)c1ccc(CN[C@H]2CCCc3c2cnn3Cc2ccccc2)cc1 ZINC000027222618 207928883 /nfs/dbraw/zinc/92/88/83/207928883.db2.gz NTWBGNKHTNVBKY-QFIPXVFZSA-N 0 3 360.505 4.165 50 10 FICAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2ccccc2F)C1 ZINC000043056889 208300427 /nfs/dbraw/zinc/30/04/27/208300427.db2.gz HXVJMLVHIOLCSX-MRXNPFEDSA-N 0 3 351.425 4.301 50 10 FICAHN [O-]c1ccccc1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2ccccc2F)C1 ZINC000043056889 208300434 /nfs/dbraw/zinc/30/04/34/208300434.db2.gz HXVJMLVHIOLCSX-MRXNPFEDSA-N 0 3 351.425 4.301 50 10 FICAHN COc1cccc(CN2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c1O ZINC000012073551 570716472 /nfs/dbraw/zinc/71/64/72/570716472.db2.gz BHTYXZJYPWRIDI-HNNXBMFYSA-N 0 3 359.853 4.149 50 10 FICAHN CC(C)(C)OC(=O)NC1CC[NH+]([C@@H](c2ccco2)c2ccccc2[O-])CC1 ZINC000025759545 570999770 /nfs/dbraw/zinc/99/97/70/570999770.db2.gz OHZFWZIFIYATEG-LJQANCHMSA-N 0 3 372.465 4.064 50 10 FICAHN Cc1cccc(CN2CCC[C@@]3(CC[N@H+](Cc4ccccc4[O-])C3)C2)c1 ZINC000053166351 571112244 /nfs/dbraw/zinc/11/22/44/571112244.db2.gz RFCAHPOQSASWCY-HSZRJFAPSA-N 0 3 350.506 4.189 50 10 FICAHN Cc1cccc(CN2CCC[C@@]3(CC[N@@H+](Cc4ccccc4[O-])C3)C2)c1 ZINC000053166351 571112246 /nfs/dbraw/zinc/11/22/46/571112246.db2.gz RFCAHPOQSASWCY-HSZRJFAPSA-N 0 3 350.506 4.189 50 10 FICAHN COc1ccc2ccc([O-])c(C[N@@H+]3CCN(C)C[C@H]3c3ccccc3)c2c1 ZINC000059017848 571354664 /nfs/dbraw/zinc/35/46/64/571354664.db2.gz NTXZUQBBPRJNQU-QFIPXVFZSA-N 0 3 362.473 4.043 50 10 FICAHN COc1ccc2ccc([O-])c(C[N@H+]3CCN(C)C[C@H]3c3ccccc3)c2c1 ZINC000059017848 571354665 /nfs/dbraw/zinc/35/46/65/571354665.db2.gz NTXZUQBBPRJNQU-QFIPXVFZSA-N 0 3 362.473 4.043 50 10 FICAHN COc1ccc(O)c(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c1 ZINC000011878821 207327901 /nfs/dbraw/zinc/32/79/01/207327901.db2.gz XVUJJNYQWYPDAS-HNNXBMFYSA-N 0 3 359.853 4.149 50 10 FICAHN COc1ccc(Oc2ccc(CNCc3ccc(N(C)C)cc3)cn2)cc1 ZINC000040120020 208230933 /nfs/dbraw/zinc/23/09/33/208230933.db2.gz URWNBJGCZRCGCW-UHFFFAOYSA-N 0 3 363.461 4.238 50 10 FICAHN [O-]c1ccccc1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2ccc(F)cc2F)C1 ZINC000042437777 208293423 /nfs/dbraw/zinc/29/34/23/208293423.db2.gz OJHWUIRAOSSOPX-HNNXBMFYSA-N 0 3 369.415 4.440 50 10 FICAHN [O-]c1ccccc1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2ccc(F)cc2F)C1 ZINC000042437777 208293429 /nfs/dbraw/zinc/29/34/29/208293429.db2.gz OJHWUIRAOSSOPX-HNNXBMFYSA-N 0 3 369.415 4.440 50 10 FICAHN [O-]c1ccccc1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000043041374 208299656 /nfs/dbraw/zinc/29/96/56/208299656.db2.gz HFEGEVXOQDTDPI-HNNXBMFYSA-N 0 3 369.415 4.440 50 10 FICAHN [O-]c1ccccc1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000043041374 208299662 /nfs/dbraw/zinc/29/96/62/208299662.db2.gz HFEGEVXOQDTDPI-HNNXBMFYSA-N 0 3 369.415 4.440 50 10 FICAHN CCCC(=O)Nc1ccc(CNCc2ccc(N3CCCC3)cc2)cc1 ZINC000040120010 571080406 /nfs/dbraw/zinc/08/04/06/571080406.db2.gz HJUSKDGSXIZIEP-UHFFFAOYSA-N 0 3 351.494 4.315 50 10 FICAHN O=C1CCCN1c1ccc(CNCc2ccc(N3CCCCC3)cc2)cc1 ZINC000012553996 571180484 /nfs/dbraw/zinc/18/04/84/571180484.db2.gz PCUYPPWHTGIARK-UHFFFAOYSA-N 0 3 363.505 4.094 50 10 FICAHN COc1cc(CN(C)Cc2cc3c(cc2O)CCC3)ccc1OC(F)F ZINC000007989937 207215134 /nfs/dbraw/zinc/21/51/34/207215134.db2.gz CVKYEWJNHHRMGN-UHFFFAOYSA-N 0 3 363.404 4.123 50 10 FICAHN CCOc1cccc(CN2CCC[C@@H](Nc3ccc(F)c(F)c3)C2)c1O ZINC000012055822 207335255 /nfs/dbraw/zinc/33/52/55/207335255.db2.gz YMMIGJNZEMKWNE-MRXNPFEDSA-N 0 3 362.420 4.146 50 10 FICAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](Nc3ccc(F)c(F)c3)C2)c1[O-] ZINC000012055822 207335258 /nfs/dbraw/zinc/33/52/58/207335258.db2.gz YMMIGJNZEMKWNE-MRXNPFEDSA-N 0 3 362.420 4.146 50 10 FICAHN CCOc1cccc(C[N@H+]2CCC[C@@H](Nc3ccc(F)c(F)c3)C2)c1[O-] ZINC000012055822 207335262 /nfs/dbraw/zinc/33/52/62/207335262.db2.gz YMMIGJNZEMKWNE-MRXNPFEDSA-N 0 3 362.420 4.146 50 10 FICAHN O=[N+]([O-])c1ccc([C@H]2c3cccn3CCCN2Cc2ccccc2O)cc1 ZINC000036347781 208154596 /nfs/dbraw/zinc/15/45/96/208154596.db2.gz QDWHGGUQEIOLEJ-NRFANRHFSA-N 0 3 363.417 4.097 50 10 FICAHN CC(=O)c1ccc(N2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)cc1 ZINC000023844373 132909727 /nfs/dbraw/zinc/90/97/27/132909727.db2.gz CBPPFUHCMOSUBG-UHFFFAOYSA-N 0 3 360.457 4.070 50 10 FICAHN CN(C)c1ccc(C(c2ccc(N(C)C)cc2)=C2CN3CCC2CC3)cc1 ZINC000000762972 209376011 /nfs/dbraw/zinc/37/60/11/209376011.db2.gz CVGCNFJBEPEVHB-UHFFFAOYSA-N 0 3 361.533 4.346 50 10 FICAHN COc1ccc(O)c(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)c1 ZINC000011818122 207323680 /nfs/dbraw/zinc/32/36/80/207323680.db2.gz RTLGAFVFCISHEJ-HNNXBMFYSA-N 0 3 373.880 4.458 50 10 FICAHN COc1cccc(O)c1CN1CCC[C@@H](C(=O)c2ccc(Cl)cc2C)C1 ZINC000011999745 207333067 /nfs/dbraw/zinc/33/30/67/207333067.db2.gz NOKDNSHRGFDHBX-OAHLLOKOSA-N 0 3 373.880 4.458 50 10 FICAHN COc1cccc(CN2CCC[C@@H](C(=O)c3ccccc3SC)C2)c1O ZINC000012021998 207334406 /nfs/dbraw/zinc/33/44/06/207334406.db2.gz CQKROLADHYXHMZ-OAHLLOKOSA-N 0 3 371.502 4.218 50 10 FICAHN COc1cccc(O)c1CN1CCC[C@@H](C(=O)c2ccccc2SC)C1 ZINC000013659399 570782942 /nfs/dbraw/zinc/78/29/42/570782942.db2.gz PALAORSVCXZEFA-OAHLLOKOSA-N 0 3 371.502 4.218 50 10 FICAHN COc1cccc(O)c1CN1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1 ZINC000014977377 570827827 /nfs/dbraw/zinc/82/78/27/570827827.db2.gz CMCBTJXJEYNZRX-OAHLLOKOSA-N 0 3 359.853 4.149 50 10 FICAHN Cc1cc([O-])c(C[NH+]2CCC(NC(=O)c3ccccc3)CC2)cc1C(C)C ZINC000022003126 570937261 /nfs/dbraw/zinc/93/72/61/570937261.db2.gz METKLRAXWICMQM-UHFFFAOYSA-N 0 3 366.505 4.218 50 10 FICAHN COc1cc2c(cc1OC)CN(Cc1cc(C(C)C)c(C)cc1O)CC2 ZINC000006209116 571166711 /nfs/dbraw/zinc/16/67/11/571166711.db2.gz QZBQJERRCFRYBC-UHFFFAOYSA-N 0 3 355.478 4.400 50 10 FICAHN [O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[N@@H+]1CCc2ccccc2C1 ZINC000012512829 207385524 /nfs/dbraw/zinc/38/55/24/207385524.db2.gz KRMMEPRAAKBFCJ-UHFFFAOYSA-N 0 3 359.425 4.346 50 10 FICAHN [O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[N@H+]1CCc2ccccc2C1 ZINC000012512829 207385532 /nfs/dbraw/zinc/38/55/32/207385532.db2.gz KRMMEPRAAKBFCJ-UHFFFAOYSA-N 0 3 359.425 4.346 50 10 FICAHN CC(C)(C)[N-][N+](=O)c1cc(Br)cc(Br)c1N ZINC000036399023 208163552 /nfs/dbraw/zinc/16/35/52/208163552.db2.gz LWHREQCSQFLJRK-PFONDFGASA-N 0 3 351.042 4.186 50 10 FICAHN c1coc([C@@H](CNCc2ccc(N3CCCCC3)cc2)N2CCCC2)c1 ZINC000022925068 570953225 /nfs/dbraw/zinc/95/32/25/570953225.db2.gz HGNKSTRGSDKLMT-OAQYLSRUSA-N 0 3 353.510 4.197 50 10 FICAHN COc1ccc2ccc([O-])c(C[N@H+](C)Cc3ccc(OC)c(F)c3)c2c1 ZINC000012695874 571050357 /nfs/dbraw/zinc/05/03/57/571050357.db2.gz RZXODFVHNUXPFC-UHFFFAOYSA-N 0 3 355.409 4.334 50 10 FICAHN COc1ccc2ccc([O-])c(C[N@@H+](C)Cc3ccc(OC)c(F)c3)c2c1 ZINC000012695874 571050360 /nfs/dbraw/zinc/05/03/60/571050360.db2.gz RZXODFVHNUXPFC-UHFFFAOYSA-N 0 3 355.409 4.334 50 10 FICAHN CN(Cc1ccc(N2CCCCC2)cc1)Cn1cnc2cc(F)c(F)cc21 ZINC000012762509 571082953 /nfs/dbraw/zinc/08/29/53/571082953.db2.gz CNQJNGJFQHWYRK-UHFFFAOYSA-N 0 3 370.447 4.394 50 10 FICAHN CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2cc(-c3ccccc3)ccc2[O-])C1 ZINC000299778706 571197330 /nfs/dbraw/zinc/19/73/30/571197330.db2.gz NWSUNFJCHZFKAM-FQEVSTJZSA-N 0 3 366.505 4.140 50 10 FICAHN CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2cc(-c3ccccc3)ccc2[O-])C1 ZINC000299778706 571197333 /nfs/dbraw/zinc/19/73/33/571197333.db2.gz NWSUNFJCHZFKAM-FQEVSTJZSA-N 0 3 366.505 4.140 50 10 FICAHN Oc1cc2c(cc1CN1CCC(c3nc4ccccc4s3)CC1)OCO2 ZINC000007141938 207188232 /nfs/dbraw/zinc/18/82/32/207188232.db2.gz HLDAXWZKUJAKAO-UHFFFAOYSA-N 0 3 368.458 4.110 50 10 FICAHN [O-]c1cc2c(cc1C[NH+]1CCC(c3nc4ccccc4s3)CC1)OCO2 ZINC000007141938 207188235 /nfs/dbraw/zinc/18/82/35/207188235.db2.gz HLDAXWZKUJAKAO-UHFFFAOYSA-N 0 3 368.458 4.110 50 10 FICAHN COc1ccc(O)c(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3C)C2)c1 ZINC000011818121 207323267 /nfs/dbraw/zinc/32/32/67/207323267.db2.gz RTLGAFVFCISHEJ-OAHLLOKOSA-N 0 3 373.880 4.458 50 10 FICAHN CCN(CC)c1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1 ZINC000055292186 535685431 /nfs/dbraw/zinc/68/54/31/535685431.db2.gz ZLXSJRUVGHXWSH-UHFFFAOYSA-N 0 3 351.538 4.472 50 10 FICAHN Cc1cc(CN2CCC[C@H](O)C2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000000756611 570455249 /nfs/dbraw/zinc/45/52/49/570455249.db2.gz UEXINVLJRDJJEU-SFHVURJKSA-N 0 3 352.400 4.070 50 10 FICAHN COc1ccc(C[NH2+][C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c([O-])c1 ZINC000014981199 570827910 /nfs/dbraw/zinc/82/79/10/570827910.db2.gz FUJKEODIDCOWMC-GFCCVEGCSA-N 0 3 373.403 4.024 50 10 FICAHN COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@@H](C(F)(F)F)C2)c1[O-] ZINC000014185875 211083522 /nfs/dbraw/zinc/08/35/22/211083522.db2.gz FZLOJPDRRUCNTI-CYBMUJFWSA-N 0 3 367.367 4.106 50 10 FICAHN COC(=O)c1cc2ccccc2c(C[N@H+]2CCC[C@@H](C(F)(F)F)C2)c1[O-] ZINC000014185875 211083527 /nfs/dbraw/zinc/08/35/27/211083527.db2.gz FZLOJPDRRUCNTI-CYBMUJFWSA-N 0 3 367.367 4.106 50 10 FICAHN COc1cccc(O)c1CN1CCC[C@H](C(=O)c2ccccc2SC)C1 ZINC000013659402 211047116 /nfs/dbraw/zinc/04/71/16/211047116.db2.gz PALAORSVCXZEFA-HNNXBMFYSA-N 0 3 371.502 4.218 50 10 FICAHN [O-]c1cc2c(cc1[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCCC1)OCO2 ZINC000004377858 210528600 /nfs/dbraw/zinc/52/86/00/210528600.db2.gz HXJFFFROKPIVPM-SFHVURJKSA-N 0 3 365.351 4.325 50 10 FICAHN Cc1cc(CN2CCC[C@@H](O)C2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000000756609 210268753 /nfs/dbraw/zinc/26/87/53/210268753.db2.gz UEXINVLJRDJJEU-GOSISDBHSA-N 0 3 352.400 4.070 50 10 FICAHN CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@@H](c1ccccc1[O-])N2 ZINC000065297860 221197178 /nfs/dbraw/zinc/19/71/78/221197178.db2.gz LMALGWDYUDVZSQ-NRFANRHFSA-N 0 3 363.505 4.036 50 10 biogenic FICAHN COc1ccc(O)c(CN2CCC[C@@H](C(=O)c3ccccc3SC)C2)c1 ZINC000012443502 570746160 /nfs/dbraw/zinc/74/61/60/570746160.db2.gz IMKUUNVABJCLRN-OAHLLOKOSA-N 0 3 371.502 4.218 50 10 FICAHN COc1ccc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)cc1C ZINC000012464378 570747970 /nfs/dbraw/zinc/74/79/70/570747970.db2.gz BMRHXHIMEOMXKM-HNNXBMFYSA-N 0 3 353.441 4.488 50 10 FICAHN CC(C)(C)OC(=O)NC1CC[NH+]([C@H](c2ccco2)c2ccccc2[O-])CC1 ZINC000025759548 570999604 /nfs/dbraw/zinc/99/96/04/570999604.db2.gz OHZFWZIFIYATEG-IBGZPJMESA-N 0 3 372.465 4.064 50 10 FICAHN COc1ccccc1N1CCN(Cc2cc(C(C)C)c(C)cc2O)CC1 ZINC000005694312 570816370 /nfs/dbraw/zinc/81/63/70/570816370.db2.gz SERIGAIAXJBLLY-UHFFFAOYSA-N 0 3 354.494 4.155 50 10 FICAHN O=C(Nc1ccccc1)[C@H]1CCC[N@@H+](Cc2c([O-])ccc3ccccc32)C1 ZINC000012733961 571058125 /nfs/dbraw/zinc/05/81/25/571058125.db2.gz BBKKGISGBXFDGO-SFHVURJKSA-N 0 3 360.457 4.396 50 10 FICAHN O=C(Nc1ccccc1)[C@H]1CCC[N@H+](Cc2c([O-])ccc3ccccc32)C1 ZINC000012733961 571058127 /nfs/dbraw/zinc/05/81/27/571058127.db2.gz BBKKGISGBXFDGO-SFHVURJKSA-N 0 3 360.457 4.396 50 10 FICAHN Cc1cc(C(=O)NC2CCN(C3CC3)CC2)c(C)n1-c1cc(C)cc(C)c1 ZINC000075104135 571155018 /nfs/dbraw/zinc/15/50/18/571155018.db2.gz UZYHLHUWDWOVHI-UHFFFAOYSA-N 0 3 365.521 4.068 50 10 FICAHN CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2cc(-c3ccccc3)ccc2[O-])C1 ZINC000299778718 210022811 /nfs/dbraw/zinc/02/28/11/210022811.db2.gz NWSUNFJCHZFKAM-HXUWFJFHSA-N 0 3 366.505 4.140 50 10 FICAHN CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2cc(-c3ccccc3)ccc2[O-])C1 ZINC000299778718 210022813 /nfs/dbraw/zinc/02/28/13/210022813.db2.gz NWSUNFJCHZFKAM-HXUWFJFHSA-N 0 3 366.505 4.140 50 10 FICAHN [O-]c1ccc2c(ccc([O-])c2C[NH+]2CCCCC2)c1C[NH+]1CCCCC1 ZINC000003176885 210455069 /nfs/dbraw/zinc/45/50/69/210455069.db2.gz RRIDFNQWAIOAKF-UHFFFAOYSA-N 0 3 354.494 4.223 50 10 FICAHN Cc1ccc(Cl)cc1N1CCN(Cc2cc3c(cc2O)CCC3)CC1 ZINC000057945190 136130369 /nfs/dbraw/zinc/13/03/69/136130369.db2.gz LQTUGARFOPYIFP-UHFFFAOYSA-N 0 3 356.897 4.165 50 10 FICAHN COc1ccc(O)c(CN2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c1 ZINC000011950506 570713167 /nfs/dbraw/zinc/71/31/67/570713167.db2.gz RVVBARXKFBXUHQ-HNNXBMFYSA-N 0 3 359.853 4.149 50 10 FICAHN COc1cccc(O)c1CN1CCC[C@H](C(=O)c2ccc(Cl)cc2C)C1 ZINC000011999746 570714019 /nfs/dbraw/zinc/71/40/19/570714019.db2.gz NOKDNSHRGFDHBX-HNNXBMFYSA-N 0 3 373.880 4.458 50 10 FICAHN Cc1cccc(CN2CCC[C@]3(CC[N@H+](Cc4ccccc4[O-])C3)C2)c1 ZINC000053166347 571112103 /nfs/dbraw/zinc/11/21/03/571112103.db2.gz RFCAHPOQSASWCY-QHCPKHFHSA-N 0 3 350.506 4.189 50 10 FICAHN Cc1cccc(CN2CCC[C@]3(CC[N@@H+](Cc4ccccc4[O-])C3)C2)c1 ZINC000053166347 571112105 /nfs/dbraw/zinc/11/21/05/571112105.db2.gz RFCAHPOQSASWCY-QHCPKHFHSA-N 0 3 350.506 4.189 50 10 FICAHN COc1ccc(CN[C@H]2CCCc3c2cnn3Cc2ccccc2)cc1C ZINC000027222953 571280462 /nfs/dbraw/zinc/28/04/62/571280462.db2.gz GOHBHDKASNHXGO-NRFANRHFSA-N 0 3 361.489 4.416 50 10 FICAHN CN(C)c1ccc([C@H](c2c([O-])ccc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000019335810 211215970 /nfs/dbraw/zinc/21/59/70/211215970.db2.gz AOKFPHCXBJQQJA-HSZRJFAPSA-N 0 3 362.473 4.033 50 10 FICAHN [O-]c1ccccc1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(F)c2)C1 ZINC000015069977 211118989 /nfs/dbraw/zinc/11/89/89/211118989.db2.gz ZBOAIRCGDNDTJP-KRWDZBQOSA-N 0 3 351.425 4.301 50 10 FICAHN [O-]c1ccccc1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(F)c2)C1 ZINC000015069977 211118992 /nfs/dbraw/zinc/11/89/92/211118992.db2.gz ZBOAIRCGDNDTJP-KRWDZBQOSA-N 0 3 351.425 4.301 50 10 FICAHN CCCC(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683350 570532336 /nfs/dbraw/zinc/53/23/36/570532336.db2.gz LRIVGLCSPRLKBJ-UHFFFAOYSA-N 0 3 366.505 4.498 50 10 FICAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](Nc3ccc(C)c(C)c3)C2)c1[O-] ZINC000012387733 570741714 /nfs/dbraw/zinc/74/17/14/570741714.db2.gz DGEGZIKUGOLVTR-HXUWFJFHSA-N 0 3 354.494 4.484 50 10 FICAHN CCOc1cccc(C[N@H+]2CCC[C@@H](Nc3ccc(C)c(C)c3)C2)c1[O-] ZINC000012387733 570741718 /nfs/dbraw/zinc/74/17/18/570741718.db2.gz DGEGZIKUGOLVTR-HXUWFJFHSA-N 0 3 354.494 4.484 50 10 FICAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000043041378 571099402 /nfs/dbraw/zinc/09/94/02/571099402.db2.gz HFEGEVXOQDTDPI-OAHLLOKOSA-N 0 3 369.415 4.440 50 10 FICAHN [O-]c1ccccc1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000043041378 571099403 /nfs/dbraw/zinc/09/94/03/571099403.db2.gz HFEGEVXOQDTDPI-OAHLLOKOSA-N 0 3 369.415 4.440 50 10 FICAHN [O-]c1cc2c(cc1C[N@@H+]1CCC[C@H](c3nc4ccccc4s3)C1)OCO2 ZINC000007142499 571262445 /nfs/dbraw/zinc/26/24/45/571262445.db2.gz DOSDRWFPGUKMSP-ZDUSSCGKSA-N 0 3 368.458 4.110 50 10 FICAHN [O-]c1cc2c(cc1C[N@H+]1CCC[C@H](c3nc4ccccc4s3)C1)OCO2 ZINC000007142499 571262446 /nfs/dbraw/zinc/26/24/46/571262446.db2.gz DOSDRWFPGUKMSP-ZDUSSCGKSA-N 0 3 368.458 4.110 50 10 FICAHN CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1ccccc1[O-])N2 ZINC000065297862 221196880 /nfs/dbraw/zinc/19/68/80/221196880.db2.gz LMALGWDYUDVZSQ-OAQYLSRUSA-N 0 3 363.505 4.036 50 10 biogenic FICAHN CCOc1cccc(C[N@@H+]2CCC[C@H](Nc3ccc(C)c(C)c3)C2)c1[O-] ZINC000012387734 570741915 /nfs/dbraw/zinc/74/19/15/570741915.db2.gz DGEGZIKUGOLVTR-FQEVSTJZSA-N 0 3 354.494 4.484 50 10 FICAHN CCOc1cccc(C[N@H+]2CCC[C@H](Nc3ccc(C)c(C)c3)C2)c1[O-] ZINC000012387734 570741919 /nfs/dbraw/zinc/74/19/19/570741919.db2.gz DGEGZIKUGOLVTR-FQEVSTJZSA-N 0 3 354.494 4.484 50 10 FICAHN COc1cccc(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3C)C2)c1O ZINC000012577722 570751355 /nfs/dbraw/zinc/75/13/55/570751355.db2.gz WMOHGZJBKWVWKX-OAHLLOKOSA-N 0 3 373.880 4.458 50 10 FICAHN COc1ccc2ccc([O-])c(C[NH+]3CCN(c4ccccc4F)CC3)c2c1 ZINC000016078001 570849908 /nfs/dbraw/zinc/84/99/08/570849908.db2.gz UHZJZVFQOMQSPS-UHFFFAOYSA-N 0 3 366.436 4.015 50 10 FICAHN C[N@H+](Cc1cccnc1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000003335561 571180794 /nfs/dbraw/zinc/18/07/94/571180794.db2.gz FSMNNAOXYLTNJE-UHFFFAOYSA-N 0 3 357.251 4.335 50 10 FICAHN C[N@@H+](Cc1cccnc1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000003335561 571180796 /nfs/dbraw/zinc/18/07/96/571180796.db2.gz FSMNNAOXYLTNJE-UHFFFAOYSA-N 0 3 357.251 4.335 50 10 FICAHN CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)N(C)C)cc1 ZINC000005097823 570584693 /nfs/dbraw/zinc/58/46/93/570584693.db2.gz IGZYFGPQSFXMCE-NRFANRHFSA-N 0 3 367.537 4.083 50 10 FICAHN C[N@H+](Cc1ccc(N2CCOCC2)cc1)Cc1c([O-])ccc2ccccc21 ZINC000007317459 571264288 /nfs/dbraw/zinc/26/42/88/571264288.db2.gz XRQYKHCTVAQOMX-UHFFFAOYSA-N 0 3 362.473 4.014 50 10 FICAHN C[N@@H+](Cc1ccc(N2CCOCC2)cc1)Cc1c([O-])ccc2ccccc21 ZINC000007317459 571264290 /nfs/dbraw/zinc/26/42/90/571264290.db2.gz XRQYKHCTVAQOMX-UHFFFAOYSA-N 0 3 362.473 4.014 50 10 FICAHN CCN(CC)c1ccc(CN2CCN(c3cccc(C)c3C)CC2)c(O)c1 ZINC000055292243 535685247 /nfs/dbraw/zinc/68/52/47/535685247.db2.gz SJAWHPDYEVKMAL-UHFFFAOYSA-N 0 3 367.537 4.177 50 10 FICAHN COc1ccc(O)c(CN2CCC[C@H](C(=O)c3ccccc3SC)C2)c1 ZINC000012443504 570746135 /nfs/dbraw/zinc/74/61/35/570746135.db2.gz IMKUUNVABJCLRN-HNNXBMFYSA-N 0 3 371.502 4.218 50 10 FICAHN COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@H]2c2cccnc2)c1[O-] ZINC000012637671 571211585 /nfs/dbraw/zinc/21/15/85/571211585.db2.gz QEECYGCZESNCIF-FQEVSTJZSA-N 0 3 362.429 4.064 50 10 FICAHN COC(=O)c1cc2ccccc2c(C[N@H+]2CCC[C@H]2c2cccnc2)c1[O-] ZINC000012637671 571211587 /nfs/dbraw/zinc/21/15/87/571211587.db2.gz QEECYGCZESNCIF-FQEVSTJZSA-N 0 3 362.429 4.064 50 10 FICAHN COc1ccc(C[N@H+](C)Cc2c([O-])ccc3ccccc32)c(OC)c1OC ZINC000006787456 571246498 /nfs/dbraw/zinc/24/64/98/571246498.db2.gz XARCTMDXXQYQHR-UHFFFAOYSA-N 0 3 367.445 4.203 50 10 FICAHN COc1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccccc32)c(OC)c1OC ZINC000006787456 571246500 /nfs/dbraw/zinc/24/65/00/571246500.db2.gz XARCTMDXXQYQHR-UHFFFAOYSA-N 0 3 367.445 4.203 50 10 FICAHN C[NH+](CCCCCC[N@@H+](C)Cc1ccccc1[O-])Cc1ccccc1[O-] ZINC000001803948 570508205 /nfs/dbraw/zinc/50/82/05/570508205.db2.gz OOKVIAGCVJKVCS-UHFFFAOYSA-N 0 3 356.510 4.222 50 10 FICAHN C[NH+](CCCCCC[N@H+](C)Cc1ccccc1[O-])Cc1ccccc1[O-] ZINC000001803948 570508206 /nfs/dbraw/zinc/50/82/06/570508206.db2.gz OOKVIAGCVJKVCS-UHFFFAOYSA-N 0 3 356.510 4.222 50 10 FICAHN COc1ccc(C[NH2+][C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c([O-])c1 ZINC000014981197 220139349 /nfs/dbraw/zinc/13/93/49/220139349.db2.gz FUJKEODIDCOWMC-LBPRGKRZSA-N 0 3 373.403 4.024 50 10 FICAHN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(C)(C)C)cc2)N(C)C)cc1 ZINC000005097824 570584652 /nfs/dbraw/zinc/58/46/52/570584652.db2.gz IGZYFGPQSFXMCE-OAQYLSRUSA-N 0 3 367.537 4.083 50 10 FICAHN CN1c2ccc(O)cc2S/C1=C\C=C\c1sc2cc([O-])ccc2[n+]1C ZINC000685944313 571104640 /nfs/dbraw/zinc/10/46/40/571104640.db2.gz JVSJGRZBEBBTKO-UHFFFAOYSA-O 0 3 369.491 4.234 50 10 FICAHN CN(C)c1ccc(CN(C)C(=O)c2ccc(CN3CCCCC3)cc2)cc1 ZINC000012606966 220013911 /nfs/dbraw/zinc/01/39/11/220013911.db2.gz OGGUEYJGHDWHPN-UHFFFAOYSA-N 0 3 365.521 4.011 50 10 FICAHN [O-]c1c(C[NH+]2CCCCC2)ccc2c([O-])c(C[NH+]3CCCCC3)ccc12 ZINC000071769807 221373746 /nfs/dbraw/zinc/37/37/46/221373746.db2.gz JEMRZXHMSLEPSP-UHFFFAOYSA-N 0 3 354.494 4.223 50 10 FICAHN COc1ccc(C[N@@H+]2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c([O-])c1 ZINC000012075894 570716934 /nfs/dbraw/zinc/71/69/34/570716934.db2.gz XPWPIXMZWPXIPN-INIZCTEOSA-N 0 3 359.853 4.149 50 10 FICAHN COc1ccc(C[N@H+]2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c([O-])c1 ZINC000012075894 570716936 /nfs/dbraw/zinc/71/69/36/570716936.db2.gz XPWPIXMZWPXIPN-INIZCTEOSA-N 0 3 359.853 4.149 50 10 FICAHN Oc1cc2c(cc1CN(Cc1ccc(C(F)(F)F)cc1)C1CC1)OCO2 ZINC000026618262 571007293 /nfs/dbraw/zinc/00/72/93/571007293.db2.gz LRLBSYLOUOOCQA-UHFFFAOYSA-N 0 3 365.351 4.304 50 10 FICAHN COc1ccc(CN[C@@H]2CCCc3c2cnn3Cc2ccccc2)cc1C ZINC000027222950 571280407 /nfs/dbraw/zinc/28/04/07/571280407.db2.gz GOHBHDKASNHXGO-OAQYLSRUSA-N 0 3 361.489 4.416 50 10 FICAHN COc1c(C)cc(C(=O)[C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)cc1C ZINC000012759135 220025547 /nfs/dbraw/zinc/02/55/47/220025547.db2.gz CRUJRDAYYBTVOD-GOSISDBHSA-N 0 3 353.462 4.113 50 10 FICAHN COc1c(C)cc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)cc1C ZINC000012759135 220025550 /nfs/dbraw/zinc/02/55/50/220025550.db2.gz CRUJRDAYYBTVOD-GOSISDBHSA-N 0 3 353.462 4.113 50 10 FICAHN CNC(=O)c1cccc(C[NH2+][C@@H](CCc2ccccc2)c2ccccc2[O-])c1 ZINC000097164433 222165971 /nfs/dbraw/zinc/16/59/71/222165971.db2.gz SHMZDQBTVNJFPS-QFIPXVFZSA-N 0 3 374.484 4.216 50 10 FICAHN COc1cccc(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)c1O ZINC000011662761 570704781 /nfs/dbraw/zinc/70/47/81/570704781.db2.gz AHGNSQOQQSWKHX-OAHLLOKOSA-N 0 3 359.853 4.149 50 10 FICAHN CCN1CCN(Cc2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)CC1 ZINC000022586476 571071596 /nfs/dbraw/zinc/07/15/96/571071596.db2.gz NXFKDPDENMVKJL-UHFFFAOYSA-N 0 3 365.443 4.250 50 10 FICAHN [O-]c1cc2c(cc1[C@@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCCC1)OCO2 ZINC000004377859 570588350 /nfs/dbraw/zinc/58/83/50/570588350.db2.gz HXJFFFROKPIVPM-GOSISDBHSA-N 0 3 365.351 4.325 50 10 FICAHN CCOc1cccc(CN2CCC[C@H](Nc3ccc(F)c(F)c3)C2)c1O ZINC000012055825 570715675 /nfs/dbraw/zinc/71/56/75/570715675.db2.gz YMMIGJNZEMKWNE-INIZCTEOSA-N 0 3 362.420 4.146 50 10 FICAHN CCOc1cccc(C[N@@H+]2CCC[C@H](Nc3ccc(F)c(F)c3)C2)c1[O-] ZINC000012055825 570715678 /nfs/dbraw/zinc/71/56/78/570715678.db2.gz YMMIGJNZEMKWNE-INIZCTEOSA-N 0 3 362.420 4.146 50 10 FICAHN CCOc1cccc(C[N@H+]2CCC[C@H](Nc3ccc(F)c(F)c3)C2)c1[O-] ZINC000012055825 570715680 /nfs/dbraw/zinc/71/56/80/570715680.db2.gz YMMIGJNZEMKWNE-INIZCTEOSA-N 0 3 362.420 4.146 50 10 FICAHN COc1cccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c1O ZINC000011662760 570704657 /nfs/dbraw/zinc/70/46/57/570704657.db2.gz AHGNSQOQQSWKHX-HNNXBMFYSA-N 0 3 359.853 4.149 50 10 FICAHN COc1ccc(C[N@@H+]2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)c([O-])c1 ZINC000012075893 570717037 /nfs/dbraw/zinc/71/70/37/570717037.db2.gz XPWPIXMZWPXIPN-MRXNPFEDSA-N 0 3 359.853 4.149 50 10 FICAHN COc1ccc(C[N@H+]2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)c([O-])c1 ZINC000012075893 570717040 /nfs/dbraw/zinc/71/70/40/570717040.db2.gz XPWPIXMZWPXIPN-MRXNPFEDSA-N 0 3 359.853 4.149 50 10 FICAHN CCOc1cccc(C[N@H+](C)[C@@H]2CCCN(Cc3ccccc3F)C2)c1[O-] ZINC000023359776 570962285 /nfs/dbraw/zinc/96/22/85/570962285.db2.gz IYSRPKGRWHOZSL-LJQANCHMSA-N 0 3 372.484 4.026 50 10 FICAHN CCOc1cccc(C[N@@H+](C)[C@@H]2CCCN(Cc3ccccc3F)C2)c1[O-] ZINC000023359776 570962288 /nfs/dbraw/zinc/96/22/88/570962288.db2.gz IYSRPKGRWHOZSL-LJQANCHMSA-N 0 3 372.484 4.026 50 10 FICAHN COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@H](C(F)(F)F)C2)c1[O-] ZINC000014185877 220114636 /nfs/dbraw/zinc/11/46/36/220114636.db2.gz FZLOJPDRRUCNTI-ZDUSSCGKSA-N 0 3 367.367 4.106 50 10 FICAHN COC(=O)c1cc2ccccc2c(C[N@H+]2CCC[C@H](C(F)(F)F)C2)c1[O-] ZINC000014185877 220114639 /nfs/dbraw/zinc/11/46/39/220114639.db2.gz FZLOJPDRRUCNTI-ZDUSSCGKSA-N 0 3 367.367 4.106 50 10 FICAHN COc1ccc2ccc([O-])c(C[N@H+](C)Cc3ccc(N(C)C)cc3)c2c1 ZINC000022367028 220383993 /nfs/dbraw/zinc/38/39/93/220383993.db2.gz FPJCBJDBPZPJQW-UHFFFAOYSA-N 0 3 350.462 4.252 50 10 FICAHN COc1ccc2ccc([O-])c(C[N@@H+](C)Cc3ccc(N(C)C)cc3)c2c1 ZINC000022367028 220383996 /nfs/dbraw/zinc/38/39/96/220383996.db2.gz FPJCBJDBPZPJQW-UHFFFAOYSA-N 0 3 350.462 4.252 50 10 FICAHN CNC(=O)c1cccc(C[NH2+][C@H](CCc2ccccc2)c2ccccc2[O-])c1 ZINC000097164434 222166363 /nfs/dbraw/zinc/16/63/63/222166363.db2.gz SHMZDQBTVNJFPS-JOCHJYFZSA-N 0 3 374.484 4.216 50 10 FICAHN CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000034682522 570531747 /nfs/dbraw/zinc/53/17/47/570531747.db2.gz XTUINZIEMWTVCW-UHFFFAOYSA-N 0 3 365.521 4.160 50 10 FICAHN COc1ccc(O)c(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)c1 ZINC000011878820 570710814 /nfs/dbraw/zinc/71/08/14/570710814.db2.gz XVUJJNYQWYPDAS-OAHLLOKOSA-N 0 3 359.853 4.149 50 10 FICAHN c1coc([C@H](CNCc2ccc(N3CCCCC3)cc2)N2CCCC2)c1 ZINC000022925074 570953248 /nfs/dbraw/zinc/95/32/48/570953248.db2.gz HGNKSTRGSDKLMT-NRFANRHFSA-N 0 3 353.510 4.197 50 10 FICAHN CCOc1cc2c(cc1OCC)-n1cccc1[C@H](c1ccccc1O)NC2 ZINC000004191266 571356664 /nfs/dbraw/zinc/35/66/64/571356664.db2.gz DAPODDJDMXPSTE-QFIPXVFZSA-N 0 3 364.445 4.173 50 10 FICAHN CCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1ccccc1O)NC2 ZINC000004191269 219554032 /nfs/dbraw/zinc/55/40/32/219554032.db2.gz DAPODDJDMXPSTE-JOCHJYFZSA-N 0 3 364.445 4.173 50 10 FICAHN COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@@H]2c2cccnc2)c1[O-] ZINC000012637662 220016011 /nfs/dbraw/zinc/01/60/11/220016011.db2.gz QEECYGCZESNCIF-HXUWFJFHSA-N 0 3 362.429 4.064 50 10 FICAHN COC(=O)c1cc2ccccc2c(C[N@H+]2CCC[C@@H]2c2cccnc2)c1[O-] ZINC000012637662 220016012 /nfs/dbraw/zinc/01/60/12/220016012.db2.gz QEECYGCZESNCIF-HXUWFJFHSA-N 0 3 362.429 4.064 50 10 FICAHN Cc1nn(Cc2ccc(C)cc2)c(C)c1CNCc1ccc(N(C)C)cc1 ZINC000017318076 220213641 /nfs/dbraw/zinc/21/36/41/220213641.db2.gz BLPJAJHVOVFTCA-UHFFFAOYSA-N 0 3 362.521 4.212 50 10 FICAHN