smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[n+]1c(/C=C/N(C)c2ccccc2)sc2cc(NC(C)=O)ccc21 ZINC000001511023 204010739 /nfs/dbraw/zinc/01/07/39/204010739.db2.gz TZSDPPHCFZUHJO-UHFFFAOYSA-O 1 0 352.483 4.274 50 10 FICARO Oc1ccccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2ccc(F)cc2F)C1 ZINC000042437778 205095216 /nfs/dbraw/zinc/09/52/16/205095216.db2.gz OJHWUIRAOSSOPX-OAHLLOKOSA-N 1 0 369.415 4.440 50 10 FICARO CN(C)c1ccc(C[N@@H+]2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1 ZINC000065270427 205332893 /nfs/dbraw/zinc/33/28/93/205332893.db2.gz PPGMBRZBOAXGFF-UHFFFAOYSA-N 1 0 364.468 4.161 50 10 FICARO CN1CCCc2cc(C[NH2+]Cc3cc(-c4cccnc4)ccc3O)ccc21 ZINC000299765301 536396584 /nfs/dbraw/zinc/39/65/84/536396584.db2.gz AAGRRHREHMBONQ-UHFFFAOYSA-N 1 0 359.473 4.126 50 10 FICARO Cc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034683285 570532110 /nfs/dbraw/zinc/53/21/10/570532110.db2.gz ITEMKJKLLZBLTM-UHFFFAOYSA-N 1 0 366.505 4.354 50 10 FICARO COc1cccc(O)c1C[N@@H+]1CCC[C@H](C(=O)c2cccc(Cl)c2)C1 ZINC000014977379 570827781 /nfs/dbraw/zinc/82/77/81/570827781.db2.gz CMCBTJXJEYNZRX-HNNXBMFYSA-N 1 0 359.853 4.149 50 10 FICARO CC(C)(C)OC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccccc2O)CC1 ZINC000025759800 570999628 /nfs/dbraw/zinc/99/96/28/570999628.db2.gz WFSYGBQBDFJAIJ-HXUWFJFHSA-N 1 0 368.477 4.034 50 10 FICARO CN(C)c1ccc(C[NH2+][C@@H]2CCCc3c2cnn3Cc2ccccc2)cc1 ZINC000027222615 571011193 /nfs/dbraw/zinc/01/11/93/571011193.db2.gz NTWBGNKHTNVBKY-JOCHJYFZSA-N 1 0 360.505 4.165 50 10 FICARO CN(C)c1ccc(/C=C/C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000004980746 571072819 /nfs/dbraw/zinc/07/28/19/571072819.db2.gz UCLMSDMQRMSBKB-SNAWJCMRSA-N 1 0 355.913 4.241 50 10 FICARO CCOc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3CC(C)C)C2)c1O ZINC000042942819 571099344 /nfs/dbraw/zinc/09/93/44/571099344.db2.gz NBVPSYOXYQZEFA-INIZCTEOSA-N 1 0 357.498 4.092 50 10 FICARO CCCCN1c2ccc(NC(C)=O)cc2SC1=Cc1cccc[n+]1C ZINC000004123260 204122953 /nfs/dbraw/zinc/12/29/53/204122953.db2.gz VJLBBEYQVHCCQR-UHFFFAOYSA-O 1 0 354.499 4.180 50 10 FICARO COc1ccc(CC[N@H+](C)Cc2c(O)ccc3ccccc32)cc1OC ZINC000003371116 204094994 /nfs/dbraw/zinc/09/49/94/204094994.db2.gz OUXULLHIHLVVNG-UHFFFAOYSA-N 1 0 351.446 4.237 50 10 FICARO O=[N+]([O-])c1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2O)cc1 ZINC000036347782 205010118 /nfs/dbraw/zinc/01/01/18/205010118.db2.gz QDWHGGUQEIOLEJ-OAQYLSRUSA-N 1 0 363.417 4.097 50 10 FICARO CC(C)Oc1cccc(C(=O)[C@H]2CCC[N@H+](Cc3ccccc3O)C2)c1 ZINC000012594868 570753111 /nfs/dbraw/zinc/75/31/11/570753111.db2.gz WMYPRPBYYKEPIP-IBGZPJMESA-N 1 0 353.462 4.274 50 10 FICARO Oc1ccccc1C1=C(c2ccccc2)C(=S)C(C[NH+]2CCCCC2)N1 ZINC000101408617 570820074 /nfs/dbraw/zinc/82/00/74/570820074.db2.gz QHPSCFDJMRJVQI-UYAOXDASSA-N 1 0 364.514 4.203 50 10 FICARO CSc1ccc2c(c1)[C@H]([NH+]1CCN(C)CC1)Cc1ccccc1S2 ZINC000019362651 570887261 /nfs/dbraw/zinc/88/72/61/570887261.db2.gz RLJFTICUTYVZDG-GOSISDBHSA-N 1 0 356.560 4.404 50 10 world FICARO CCc1ccc2c(c1)[C@H]([NH+]1CCN(C)CC1)Cc1ccc(F)cc1S2 ZINC000019802289 570903310 /nfs/dbraw/zinc/90/33/10/570903310.db2.gz QAWPLLCAZZUCCZ-LJQANCHMSA-N 1 0 356.510 4.384 50 10 FICARO Cc1cc2c(o1)CC(C)(C)C[C@H]2[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000040138931 571083493 /nfs/dbraw/zinc/08/34/93/571083493.db2.gz FKSCHRCOFUFCFL-HXUWFJFHSA-N 1 0 354.494 4.228 50 10 FICARO Cc1ccc(O)c(C[N@@H+]2CCc3nc[nH]c3[C@@H]2c2ccc3occc3c2)c1 ZINC000072148199 571173660 /nfs/dbraw/zinc/17/36/60/571173660.db2.gz FAGGCLVYDRLEIY-QFIPXVFZSA-N 1 0 359.429 4.318 50 10 FICARO Cc1[nH]c2ccc(NC=C3C(=O)N(c4cccc(Cl)c4)N=C3C)cc2[nH+]1 ZINC000006300087 204243811 /nfs/dbraw/zinc/24/38/11/204243811.db2.gz KZNKNYYQDRCCPZ-YBEGLDIGSA-N 1 0 365.824 4.243 50 10 FICARO Cc1ccc(C)n1-c1ccc(C(=O)N2CCC(C[N@@H+](C)C(C)C)CC2)cc1 ZINC000039563925 205046134 /nfs/dbraw/zinc/04/61/34/205046134.db2.gz FZJZBNLYSAXQHW-UHFFFAOYSA-N 1 0 367.537 4.287 50 10 FICARO Cc1cc(O)c(C[NH+]2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1C ZINC000054518479 205199781 /nfs/dbraw/zinc/19/97/81/205199781.db2.gz OORFTPYSONFSFC-UHFFFAOYSA-N 1 0 359.416 4.382 50 10 FICARO Oc1ccccc1C[N@@H+]1CCOc2c(O)cc(-c3cccs3)cc2C1 ZINC000055165813 205207708 /nfs/dbraw/zinc/20/77/08/205207708.db2.gz ZVBGSYBENTVYQI-UHFFFAOYSA-N 1 0 353.443 4.221 50 10 FICARO C[N@H+](Cc1ccccc1)Cc1c(O)ccc2oc(-c3ccco3)cc(=O)c21 ZINC000004387305 206174916 /nfs/dbraw/zinc/17/49/16/206174916.db2.gz KXWMQSOQPUQDRO-UHFFFAOYSA-N 1 0 361.397 4.391 50 10 FICARO COc1ccc2ccc(O)c(C[N@@H+]3CCN(C)C[C@@H]3c3ccccc3)c2c1 ZINC000109035858 206247496 /nfs/dbraw/zinc/24/74/96/206247496.db2.gz NTXZUQBBPRJNQU-JOCHJYFZSA-N 1 0 362.473 4.043 50 10 FICARO COc1ccc(C)cc1[C@@H](C)[NH2+]Cc1cc(Br)ccc1O ZINC000058158258 206392853 /nfs/dbraw/zinc/39/28/53/206392853.db2.gz WNDYAYSGNRZTKA-GFCCVEGCSA-N 1 0 350.256 4.323 50 10 FICARO COc1ccc(N2CC[NH+](Cc3cc(C(C)C)c(C)cc3O)CC2)cc1 ZINC000003384665 132385243 /nfs/dbraw/zinc/38/52/43/132385243.db2.gz PPEIUESDWAPNBD-UHFFFAOYSA-N 1 0 354.494 4.155 50 10 FICARO COc1ccc(N2CCN([C@H]3CCC[N@@H+](C4CCCCCC4)C3)CC2)cc1 ZINC000055183189 136126161 /nfs/dbraw/zinc/12/61/61/136126161.db2.gz VOHBXLYFLJWCQO-QFIPXVFZSA-N 1 0 371.569 4.004 50 10 FICARO CN(C)c1ccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000055543876 136127034 /nfs/dbraw/zinc/12/70/34/136127034.db2.gz LEBYIRXAXHLNAZ-UHFFFAOYSA-N 1 0 363.427 4.094 50 10 FICARO CCCC(=O)N(c1cccc(C)c1)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000034680506 570531203 /nfs/dbraw/zinc/53/12/03/570531203.db2.gz LZOPPOGCPYDXAA-UHFFFAOYSA-N 1 0 366.505 4.498 50 10 FICARO COc1cccc(C[N@@H+]2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)c1O ZINC000012577727 570751413 /nfs/dbraw/zinc/75/14/13/570751413.db2.gz WMOHGZJBKWVWKX-HNNXBMFYSA-N 1 0 373.880 4.458 50 10 FICARO Oc1ccc2ccncc2c1C[NH+]1CCC(c2nc3ccccc3o2)CC1 ZINC000014254164 570816910 /nfs/dbraw/zinc/81/69/10/570816910.db2.gz CLMIBXSRBIFLLK-UHFFFAOYSA-N 1 0 359.429 4.461 50 10 FICARO CSc1ccc2c(c1)[C@H](N1CC[NH+](C)CC1)Cc1ccc(O)cc1S2 ZINC000022865462 570945211 /nfs/dbraw/zinc/94/52/11/570945211.db2.gz LFESIFMFSVSVLR-GOSISDBHSA-N 1 0 372.559 4.110 50 10 FICARO Cc1cc2c(o1)CC(C)(C)C[C@@H]2[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000040138930 571083600 /nfs/dbraw/zinc/08/36/00/571083600.db2.gz FKSCHRCOFUFCFL-FQEVSTJZSA-N 1 0 354.494 4.228 50 10 FICARO CCN1c2ccccc2SC1=Cc1ccc2cc(C)ccc2[n+]1CCO ZINC000000904962 571129786 /nfs/dbraw/zinc/12/97/86/571129786.db2.gz UJCRWEQTONDLPB-UHFFFAOYSA-N 1 0 363.506 4.359 50 10 FICARO CCN(CC)c1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc1 ZINC000004980779 204181854 /nfs/dbraw/zinc/18/18/54/204181854.db2.gz MPTZXKXMHRFMIX-UHFFFAOYSA-N 1 0 354.494 4.108 50 10 FICARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(O)c(C[NH+](C)C)c21 ZINC000002940858 206157654 /nfs/dbraw/zinc/15/76/54/206157654.db2.gz QUXNTLCQMWQBGC-UHFFFAOYSA-N 1 0 366.461 4.191 50 10 FICARO Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1C[C@@H]1CCCO1 ZINC000006626511 206204483 /nfs/dbraw/zinc/20/44/83/206204483.db2.gz ZVMSOAPMDAUXKZ-SFHVURJKSA-N 1 0 353.511 4.411 50 10 FICARO OC[C@@H]1CCCC[N@@H+]1Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000011982333 570713574 /nfs/dbraw/zinc/71/35/74/570713574.db2.gz VNMHNPGWSNREHO-INIZCTEOSA-N 1 0 354.475 4.016 50 10 FICARO OC[C@H]1CCCC[N@@H+]1Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000011982334 570713625 /nfs/dbraw/zinc/71/36/25/570713625.db2.gz VNMHNPGWSNREHO-MRXNPFEDSA-N 1 0 354.475 4.016 50 10 FICARO O=C(Nc1ccccc1)[C@@H]1CCC[N@@H+](Cc2c(O)ccc3ccccc32)C1 ZINC000012733959 571058102 /nfs/dbraw/zinc/05/81/02/571058102.db2.gz BBKKGISGBXFDGO-GOSISDBHSA-N 1 0 360.457 4.396 50 10 FICARO CCOc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3CC(C)C)C2)c1O ZINC000042942822 571099237 /nfs/dbraw/zinc/09/92/37/571099237.db2.gz NBVPSYOXYQZEFA-MRXNPFEDSA-N 1 0 357.498 4.092 50 10 FICARO CCc1ccc([C@]2(O)C[N+](c3cccc(C)c3C)=C3SCCCN32)cc1 ZINC000004086742 204121091 /nfs/dbraw/zinc/12/10/91/204121091.db2.gz QIDGAHMJZPRKIC-JOCHJYFZSA-N 1 0 367.538 4.037 50 10 FICARO Cc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccccc1O)C1CCCCC1 ZINC000006082923 204235666 /nfs/dbraw/zinc/23/56/66/204235666.db2.gz KQTVIFQARXOSBP-NRFANRHFSA-N 1 0 369.505 4.275 50 10 FICARO O=C(C1CC[NH+](Cc2c(O)ccc3ccccc32)CC1)N1CCCCCC1 ZINC000008338775 204327399 /nfs/dbraw/zinc/32/73/99/204327399.db2.gz STOXMUDTNSZBPH-UHFFFAOYSA-N 1 0 366.505 4.160 50 10 FICARO CN(C)c1ccc(/C=C/C2=[N+](C)c3cc([N+](=O)[O-])ccc3C2(C)C)cc1 ZINC000005173784 206189625 /nfs/dbraw/zinc/18/96/25/206189625.db2.gz NGBMMLQGUXMVNT-UHFFFAOYSA-N 1 0 350.442 4.380 50 10 FICARO CC[NH+](CC)CCN(C)Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000020918559 520641261 /nfs/dbraw/zinc/64/12/61/520641261.db2.gz FCRIXHBDPBJEMG-UHFFFAOYSA-N 1 0 369.534 4.443 50 10 FICARO Cn1c(-c2cccc(Br)c2)c[nH+]c1NCc1ccccc1O ZINC000000819087 568296911 /nfs/dbraw/zinc/29/69/11/568296911.db2.gz YVIVXUHTHBRSKQ-UHFFFAOYSA-N 1 0 358.239 4.167 50 10 FICARO Oc1ccccc1C[NH+]1CCC(c2n[nH]cc2CCc2ccccc2)CC1 ZINC000012097915 570717982 /nfs/dbraw/zinc/71/79/82/570717982.db2.gz LFQMAPQOOMXDJG-UHFFFAOYSA-N 1 0 361.489 4.280 50 10 FICARO COC(=O)c1cc2ccccc2c(C[N@H+](C)Cc2ccc(Cl)nc2)c1O ZINC000032770209 570796980 /nfs/dbraw/zinc/79/69/80/570796980.db2.gz QOBWVXHMVIBTLO-UHFFFAOYSA-N 1 0 370.836 4.012 50 10 FICARO Oc1ccccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(F)c2)C1 ZINC000015069975 570831506 /nfs/dbraw/zinc/83/15/06/570831506.db2.gz ZBOAIRCGDNDTJP-QGZVFWFLSA-N 1 0 351.425 4.301 50 10 FICARO CN(C)c1ccc([C@@H](c2c(O)ccc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000019335814 570886072 /nfs/dbraw/zinc/88/60/72/570886072.db2.gz AOKFPHCXBJQQJA-QHCPKHFHSA-N 1 0 362.473 4.033 50 10 FICARO CSc1ccc2c(c1)[C@@H](N1CC[NH+](C)CC1)Cc1ccc(O)cc1S2 ZINC000022865489 570945191 /nfs/dbraw/zinc/94/51/91/570945191.db2.gz LFESIFMFSVSVLR-SFHVURJKSA-N 1 0 372.559 4.110 50 10 FICARO CC[N@H+](Cc1ccc(N(C)C)cc1)Cc1cnc2c(cnn2C(C)C)c1 ZINC000095393708 571329276 /nfs/dbraw/zinc/32/92/76/571329276.db2.gz FJIWHTKKGBCBDE-UHFFFAOYSA-N 1 0 351.498 4.100 50 10 FICARO CC[n+]1c(/C=C2\Sc3ccc(C)cc3N2CCO)ccc2ccccc21 ZINC000000904975 203962426 /nfs/dbraw/zinc/96/24/26/203962426.db2.gz CWLIFZMZRKEDLY-UHFFFAOYSA-N 1 0 363.506 4.359 50 10 FICARO CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2cc(NC(C)=O)ccc21 ZINC000004123251 204123295 /nfs/dbraw/zinc/12/32/95/204123295.db2.gz NTVYJXBAMRDMPQ-UHFFFAOYSA-O 1 0 366.510 4.404 50 10 FICARO Cc1oc2ccc(O)c(C[N@H+]3CCC[C@H](C)C3)c2c1C(=O)NC1CCCC1 ZINC000005182598 204195634 /nfs/dbraw/zinc/19/56/34/204195634.db2.gz GGVZXUCRTPGXMI-AWEZNQCLSA-N 1 0 370.493 4.351 50 10 FICARO Cc1oc2ccc(O)c(C[NH+]3CCCCC3)c2c1C(=O)NC1CCCC1 ZINC000005182508 204196188 /nfs/dbraw/zinc/19/61/88/204196188.db2.gz BXRZVANGNYJYAM-UHFFFAOYSA-N 1 0 356.466 4.105 50 10 FICARO Cc1ccccc1OC[C@H](O)C[N@H+](Cc1ccccc1O)C1CCCCC1 ZINC000006082920 204236512 /nfs/dbraw/zinc/23/65/12/204236512.db2.gz KQTVIFQARXOSBP-OAQYLSRUSA-N 1 0 369.505 4.275 50 10 FICARO Cc1ccc2c(c1)S/C(=C\c1sc3ccccc3[n+]1CCO)N2C ZINC000015828398 204620999 /nfs/dbraw/zinc/62/09/99/204620999.db2.gz SMLDUGPDFBRJPT-UHFFFAOYSA-N 1 0 355.508 4.030 50 10 FICARO CCCC[NH+]1CCC(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)CC1 ZINC000095956731 205797777 /nfs/dbraw/zinc/79/77/77/205797777.db2.gz XDMMIOYTKWAVPW-UHFFFAOYSA-N 1 0 353.510 4.088 50 10 FICARO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](C4CCCCCC4)C3)CC2)cc1 ZINC000055183188 136126298 /nfs/dbraw/zinc/12/62/98/136126298.db2.gz VOHBXLYFLJWCQO-JOCHJYFZSA-N 1 0 371.569 4.004 50 10 FICARO CCOc1ccccc1N1CC[NH+](Cc2ccc(N(CC)CC)cc2)CC1 ZINC000055292154 136126378 /nfs/dbraw/zinc/12/63/78/136126378.db2.gz GCMRIIIOEDXKIO-UHFFFAOYSA-N 1 0 367.537 4.254 50 10 FICARO CCC(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000034683312 570532171 /nfs/dbraw/zinc/53/21/71/570532171.db2.gz XLRHDMDPISZOHG-UHFFFAOYSA-N 1 0 352.478 4.108 50 10 FICARO COc1cccc([C@H](C[NH2+]Cc2ccc(N3CCCCC3)cc2)N(C)C)c1 ZINC000022788488 570949940 /nfs/dbraw/zinc/94/99/40/570949940.db2.gz YOEADZFQNSPQLS-QHCPKHFHSA-N 1 0 367.537 4.078 50 10 FICARO OCC[NH2+]CCNc1ccc(/N=N/c2ccc(Cl)nc2)c2ccccc12 ZINC000096026799 571334072 /nfs/dbraw/zinc/33/40/72/571334072.db2.gz HNCHGXRPPIYGBS-OCOZRVBESA-N 1 0 369.856 4.297 50 10 FICARO COc1cccc(-c2ccc(O)c(C[NH2+]CCc3ccccc3Cl)c2)n1 ZINC000299772700 203762101 /nfs/dbraw/zinc/76/21/01/203762101.db2.gz ANRBTKJFXUFDNM-UHFFFAOYSA-N 1 0 368.864 4.449 50 10 FICARO Cc1ccc([C@]2(O)C[N+](c3cccc(C)c3C)=C3SCCCN32)c(C)c1 ZINC000004086757 204120798 /nfs/dbraw/zinc/12/07/98/204120798.db2.gz JFJHFPVIDKEWBJ-JOCHJYFZSA-N 1 0 367.538 4.091 50 10 FICARO CC(C)[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(N(C)C)cc2)N3)C1 ZINC000004109189 204122251 /nfs/dbraw/zinc/12/22/51/204122251.db2.gz JQJYTJFBEJJJDU-GOSISDBHSA-N 1 0 370.522 4.010 50 10 FICARO CCN(CC)c1ccc(C[N@H+](C)CCc2ccc(OC)c(OC)c2)cc1 ZINC000004981075 204182427 /nfs/dbraw/zinc/18/24/27/204182427.db2.gz ITNUOBZVVCQYIR-UHFFFAOYSA-N 1 0 356.510 4.225 50 10 FICARO Oc1cc2c(cc1C[N@@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)OCO2 ZINC000007142498 204289975 /nfs/dbraw/zinc/28/99/75/204289975.db2.gz DOSDRWFPGUKMSP-CYBMUJFWSA-N 1 0 368.458 4.110 50 10 FICARO Cc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(C)n1-c1cc[nH+]cc1 ZINC000001162402 570485947 /nfs/dbraw/zinc/48/59/47/570485947.db2.gz NGDFOEBLGPLLMQ-KGENOOAVSA-N 1 0 356.429 4.295 50 10 FICARO COc1cccc(C[N@@H+]2CCC[C@H](C(=O)c3ccccc3SC)C2)c1O ZINC000012022003 570714583 /nfs/dbraw/zinc/71/45/83/570714583.db2.gz CQKROLADHYXHMZ-HNNXBMFYSA-N 1 0 371.502 4.218 50 10 FICARO COc1cccc(C[N@@H+]2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)c1O ZINC000012073549 570716497 /nfs/dbraw/zinc/71/64/97/570716497.db2.gz BHTYXZJYPWRIDI-OAHLLOKOSA-N 1 0 359.853 4.149 50 10 FICARO Cc1noc(C)c1[C@H]1CCC[N@@H+]1Cc1cc(Br)ccc1O ZINC000021720200 570933341 /nfs/dbraw/zinc/93/33/41/570933341.db2.gz AKDDFPNKKLVULS-CQSZACIVSA-N 1 0 351.244 4.097 50 10 FICARO CC[NH+](CC)CCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000002437578 204038655 /nfs/dbraw/zinc/03/86/55/204038655.db2.gz KVUMNLJABLZIBY-QINSGFPZSA-N 1 0 368.955 4.273 50 10 FICARO CCN1c2ccccc2SC1=Cc1sc2cc(C)ccc2[n+]1CCO ZINC000003639827 204109359 /nfs/dbraw/zinc/10/93/59/204109359.db2.gz 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Cc1cccc([N+]2=C3SCCCN3[C@](O)(c3ccc(Cl)cc3)C2)c1C ZINC000004086749 207000383 /nfs/dbraw/zinc/00/03/83/207000383.db2.gz KBSPULRGLZKGJU-HXUWFJFHSA-N 1 0 373.929 4.128 50 10 FICARO COc1ccc(O)c(C[N@@H+]2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)c1 ZINC000011818122 207323670 /nfs/dbraw/zinc/32/36/70/207323670.db2.gz RTLGAFVFCISHEJ-HNNXBMFYSA-N 1 0 373.880 4.458 50 10 FICARO COc1cccc(O)c1C[N@@H+]1CCC[C@@H](C(=O)c2ccc(Cl)cc2C)C1 ZINC000011999745 207333058 /nfs/dbraw/zinc/33/30/58/207333058.db2.gz NOKDNSHRGFDHBX-OAHLLOKOSA-N 1 0 373.880 4.458 50 10 FICARO COc1cccc(C[N@@H+]2CCC[C@@H](C(=O)c3ccccc3SC)C2)c1O ZINC000012021998 207334399 /nfs/dbraw/zinc/33/43/99/207334399.db2.gz CQKROLADHYXHMZ-OAHLLOKOSA-N 1 0 371.502 4.218 50 10 FICARO CN(C)c1ccc([C@H]2[NH2+]C[C@H](COc3cc(Cl)ccc3Cl)O2)cc1 ZINC000034803483 208110633 /nfs/dbraw/zinc/11/06/33/208110633.db2.gz BZWGDJNCFMUGBZ-QAPCUYQASA-N 1 0 367.276 4.125 50 10 FICARO COc1cccc(O)c1C[N@@H+]1CCC[C@@H](C(=O)c2ccccc2SC)C1 ZINC000013659399 570782938 /nfs/dbraw/zinc/78/29/38/570782938.db2.gz PALAORSVCXZEFA-OAHLLOKOSA-N 1 0 371.502 4.218 50 10 FICARO COc1cccc(O)c1C[N@@H+]1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1 ZINC000014977377 570827821 /nfs/dbraw/zinc/82/78/21/570827821.db2.gz CMCBTJXJEYNZRX-OAHLLOKOSA-N 1 0 359.853 4.149 50 10 FICARO Cc1cc(O)c(C[NH+]2CCC(NC(=O)c3ccccc3)CC2)cc1C(C)C ZINC000022003126 570937255 /nfs/dbraw/zinc/93/72/55/570937255.db2.gz METKLRAXWICMQM-UHFFFAOYSA-N 1 0 366.505 4.218 50 10 FICARO COc1cc2c(cc1OC)C[N@H+](Cc1cc(C(C)C)c(C)cc1O)CC2 ZINC000006209116 571166707 /nfs/dbraw/zinc/16/67/07/571166707.db2.gz QZBQJERRCFRYBC-UHFFFAOYSA-N 1 0 355.478 4.400 50 10 FICARO Cc1ccc(C)c([N+]2=C3SCCCN3[C@](O)(c3ccc(Cl)cc3)C2)c1 ZINC000004086773 571354978 /nfs/dbraw/zinc/35/49/78/571354978.db2.gz DVCYAZVKJOXSBJ-HXUWFJFHSA-N 1 0 373.929 4.128 50 10 FICARO CC(C)(C)c1ccc([C@@]2(O)CN(c3ccccc3)C3=[N+]2CCCS3)cc1 ZINC000002921915 206944522 /nfs/dbraw/zinc/94/45/22/206944522.db2.gz SMJWXKQIYYPURB-QFIPXVFZSA-N 1 0 367.538 4.155 50 10 FICARO CC[NH+](CC)CCn1c2ccccc2nc1NCc1ccc(N(C)C)cc1 ZINC000005026470 207073805 /nfs/dbraw/zinc/07/38/05/207073805.db2.gz DJEHCSDMFRXOOE-UHFFFAOYSA-N 1 0 365.525 4.056 50 10 FICARO Oc1ccc(-c2ccc3c(c2)OCO3)cc1C[N@@H+]1CCc2ccccc2C1 ZINC000012512829 207385515 /nfs/dbraw/zinc/38/55/15/207385515.db2.gz KRMMEPRAAKBFCJ-UHFFFAOYSA-N 1 0 359.425 4.346 50 10 FICARO CC(C)(C)N[N+](=O)c1cc(Br)cc(Br)c1N ZINC000036399023 208163546 /nfs/dbraw/zinc/16/35/46/208163546.db2.gz LWHREQCSQFLJRK-PFONDFGASA-N 1 0 351.042 4.186 50 10 FICARO FC(F)(F)c1cc(N2CCOCC2)ccc1C[NH2+]C1CCCCCC1 ZINC000095352961 132206919 /nfs/dbraw/zinc/20/69/19/132206919.db2.gz HZKWFPPEOJWVHS-UHFFFAOYSA-N 1 0 356.432 4.354 50 10 FICARO CCc1ccc([C@]2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)cc1 ZINC000022405400 570943241 /nfs/dbraw/zinc/94/32/41/570943241.db2.gz DNQKCFIGKHMBQB-HXUWFJFHSA-N 1 0 373.929 4.073 50 10 FICARO c1coc([C@@H](C[NH2+]Cc2ccc(N3CCCCC3)cc2)N2CCCC2)c1 ZINC000022925068 570953223 /nfs/dbraw/zinc/95/32/23/570953223.db2.gz HGNKSTRGSDKLMT-OAQYLSRUSA-N 1 0 353.510 4.197 50 10 FICARO COc1ccc2ccc(O)c(C[N@H+](C)Cc3ccc(OC)c(F)c3)c2c1 ZINC000012695874 571050353 /nfs/dbraw/zinc/05/03/53/571050353.db2.gz RZXODFVHNUXPFC-UHFFFAOYSA-N 1 0 355.409 4.334 50 10 FICARO C[N@@H+](Cc1ccc(N2CCCCC2)cc1)Cn1cnc2cc(F)c(F)cc21 ZINC000012762509 571082949 /nfs/dbraw/zinc/08/29/49/571082949.db2.gz CNQJNGJFQHWYRK-UHFFFAOYSA-N 1 0 370.447 4.394 50 10 FICARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)Nc1cccc(F)c1 ZINC000032502504 571109991 /nfs/dbraw/zinc/10/99/91/571109991.db2.gz XJMHXKKMHTZFKG-UHFFFAOYSA-N 1 0 369.444 4.161 50 10 FICARO COc1ccccc1Oc1ncccc1C[NH2+]Cc1ccc2c(c1)CCO2 ZINC000055052955 571115784 /nfs/dbraw/zinc/11/57/84/571115784.db2.gz BEPIWNMRXQKEQT-UHFFFAOYSA-N 1 0 362.429 4.107 50 10 FICARO CN(C)c1ccc([C@@H]2[NH2+]C[C@@H](CSc3nc4ccccc4s3)O2)cc1 ZINC000055212184 571117839 /nfs/dbraw/zinc/11/78/39/571117839.db2.gz XDTHYLRTJMRJJI-MAUKXSAKSA-N 1 0 371.531 4.142 50 10 FICARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2cc(-c3ccccc3)ccc2O)C1 ZINC000299778706 571197326 /nfs/dbraw/zinc/19/73/26/571197326.db2.gz NWSUNFJCHZFKAM-FQEVSTJZSA-N 1 0 366.505 4.140 50 10 FICARO CC[C@H](c1cc(Br)ccc1O)[N@H+](C)Cc1c(C)noc1C ZINC000170601052 571266917 /nfs/dbraw/zinc/26/69/17/571266917.db2.gz QBPBSZFAOMBDIW-OAHLLOKOSA-N 1 0 353.260 4.343 50 10 FICARO Oc1cc2c(cc1C[NH+]1CCC(c3nc4ccccc4s3)CC1)OCO2 ZINC000007141938 207188225 /nfs/dbraw/zinc/18/82/25/207188225.db2.gz HLDAXWZKUJAKAO-UHFFFAOYSA-N 1 0 368.458 4.110 50 10 FICARO COc1ccc(O)c(C[N@@H+]2CCC[C@@H](C(=O)c3ccc(Cl)cc3C)C2)c1 ZINC000011818121 207323258 /nfs/dbraw/zinc/32/32/58/207323258.db2.gz RTLGAFVFCISHEJ-OAHLLOKOSA-N 1 0 373.880 4.458 50 10 FICARO CCc1ccc([C@@]2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)cc1 ZINC000022405398 207806121 /nfs/dbraw/zinc/80/61/21/207806121.db2.gz DNQKCFIGKHMBQB-FQEVSTJZSA-N 1 0 373.929 4.073 50 10 FICARO CN(C)c1ccc([C@@H]2[NH2+]C[C@@H](COc3cc(Cl)ccc3Cl)O2)cc1 ZINC000034803487 208111176 /nfs/dbraw/zinc/11/11/76/208111176.db2.gz BZWGDJNCFMUGBZ-MAUKXSAKSA-N 1 0 367.276 4.125 50 10 FICARO CCN(CC)c1ccc(C[NH+]2CCN(c3cccc(C)c3C)CC2)cc1 ZINC000055292186 535685425 /nfs/dbraw/zinc/68/54/25/535685425.db2.gz ZLXSJRUVGHXWSH-UHFFFAOYSA-N 1 0 351.538 4.472 50 10 FICARO Cc1cc(C[N@@H+]2CCC[C@H](O)C2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000000756611 570455246 /nfs/dbraw/zinc/45/52/46/570455246.db2.gz UEXINVLJRDJJEU-SFHVURJKSA-N 1 0 352.400 4.070 50 10 FICARO COc1ccc(C[NH2+][C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c(O)c1 ZINC000014981199 570827904 /nfs/dbraw/zinc/82/79/04/570827904.db2.gz FUJKEODIDCOWMC-GFCCVEGCSA-N 1 0 373.403 4.024 50 10 FICARO Oc1cc2[nH]c3ccccc3c2cc1C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022788000 570950028 /nfs/dbraw/zinc/95/00/28/570950028.db2.gz HYDLNCSXKHUSGC-UHFFFAOYSA-N 1 0 371.484 4.345 50 10 FICARO Oc1cc2c(cc1C[N@@H+]1CCc3sccc3[C@@H]1c1ccccc1)OCO2 ZINC000024527509 570977261 /nfs/dbraw/zinc/97/72/61/570977261.db2.gz CTTJNMORWXQSSX-NRFANRHFSA-N 1 0 365.454 4.330 50 10 FICARO CCc1onc(C)c1[C@@H]1CCC[N@@H+]1Cc1cc(Br)ccc1O ZINC000021720846 211321996 /nfs/dbraw/zinc/32/19/96/211321996.db2.gz YDUIBDIZSJQILL-AWEZNQCLSA-N 1 0 365.271 4.351 50 10 FICARO CCOc1ccc2c(c1)[C@@H](N1CC[NH+](C)CC1)Cc1ccc(F)cc1S2 ZINC000019802298 211258007 /nfs/dbraw/zinc/25/80/07/211258007.db2.gz JLIBHWZRKUAMOT-IBGZPJMESA-N 1 0 372.509 4.220 50 10 FICARO COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@@H](C(F)(F)F)C2)c1O ZINC000014185875 211083513 /nfs/dbraw/zinc/08/35/13/211083513.db2.gz FZLOJPDRRUCNTI-CYBMUJFWSA-N 1 0 367.367 4.106 50 10 FICARO COc1cccc(O)c1C[N@@H+]1CCC[C@H](C(=O)c2ccccc2SC)C1 ZINC000013659402 211047104 /nfs/dbraw/zinc/04/71/04/211047104.db2.gz PALAORSVCXZEFA-HNNXBMFYSA-N 1 0 371.502 4.218 50 10 FICARO Oc1cc2c(cc1[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCCC1)OCO2 ZINC000004377858 210528593 /nfs/dbraw/zinc/52/85/93/210528593.db2.gz HXJFFFROKPIVPM-SFHVURJKSA-N 1 0 365.351 4.325 50 10 FICARO Cc1cc(C[N@@H+]2CCC[C@@H](O)C2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000000756609 210268742 /nfs/dbraw/zinc/26/87/42/210268742.db2.gz UEXINVLJRDJJEU-GOSISDBHSA-N 1 0 352.400 4.070 50 10 FICARO CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@@H](c1ccccc1O)N2 ZINC000065297860 221197176 /nfs/dbraw/zinc/19/71/76/221197176.db2.gz LMALGWDYUDVZSQ-NRFANRHFSA-N 1 0 363.505 4.036 50 10 biogenic FICARO Cc1oc2ccc(O)c(C[N@H+]3CCCC[C@H]3C)c2c1C(=O)NC1CCCC1 ZINC000005182548 570630133 /nfs/dbraw/zinc/63/01/33/570630133.db2.gz XKPGMGZIIRVAHB-CQSZACIVSA-N 1 0 370.493 4.494 50 10 FICARO COc1ccc(O)c(C[N@@H+]2CCC[C@@H](C(=O)c3ccccc3SC)C2)c1 ZINC000012443502 570746158 /nfs/dbraw/zinc/74/61/58/570746158.db2.gz IMKUUNVABJCLRN-OAHLLOKOSA-N 1 0 371.502 4.218 50 10 FICARO COc1ccc(C[NH2+][C@@H](C)c2cnn(-c3cccc(F)c3)c2C)cc1C ZINC000012464378 570747965 /nfs/dbraw/zinc/74/79/65/570747965.db2.gz BMRHXHIMEOMXKM-HNNXBMFYSA-N 1 0 353.441 4.488 50 10 FICARO COc1cccc([C@@H](C[NH2+]Cc2ccc(N3CCCCC3)cc2)N(C)C)c1 ZINC000022788494 570949930 /nfs/dbraw/zinc/94/99/30/570949930.db2.gz YOEADZFQNSPQLS-HSZRJFAPSA-N 1 0 367.537 4.078 50 10 FICARO CC(C)(C)OC(=O)NC1CC[NH+]([C@H](c2ccco2)c2ccccc2O)CC1 ZINC000025759548 570999600 /nfs/dbraw/zinc/99/96/00/570999600.db2.gz OHZFWZIFIYATEG-IBGZPJMESA-N 1 0 372.465 4.064 50 10 FICARO CC(C)c1ccc(/C=C2/SC(=S)N(CN3CCCCC3)C2=O)cc1 ZINC000027471663 571293651 /nfs/dbraw/zinc/29/36/51/571293651.db2.gz BSYFJKQUWXSFDJ-SFQUDFHCSA-N 1 0 360.548 4.455 50 10 FICARO Oc1cc2c(cc1O)[C@H](c1ccc(F)c(Oc3ccccc3)c1)[NH2+]CC2 ZINC000096191590 210095395 /nfs/dbraw/zinc/09/53/95/210095395.db2.gz SSUJSADJYNLTKH-NRFANRHFSA-N 1 0 351.377 4.264 50 10 FICARO CCc1ccc2c(c1)[C@@H]([NH+]1CCN(C)CC1)Cc1ccc(F)cc1S2 ZINC000019802292 211257959 /nfs/dbraw/zinc/25/79/59/211257959.db2.gz QAWPLLCAZZUCCZ-IBGZPJMESA-N 1 0 356.510 4.384 50 10 FICARO CCc1ccc([C@]2(O)C[N+](c3cc(C)ccc3C)=C3SCCCN32)cc1 ZINC000004086768 210507680 /nfs/dbraw/zinc/50/76/80/210507680.db2.gz YGNPOGIHOSYRDY-JOCHJYFZSA-N 1 0 367.538 4.037 50 10 FICARO COc1cc(C[NH+]2CCN(c3ccccc3F)CC2)c(O)c(C(C)(C)C)c1 ZINC000089694652 132199889 /nfs/dbraw/zinc/19/98/89/132199889.db2.gz ARTWECPESRZXGI-UHFFFAOYSA-N 1 0 372.484 4.160 50 10 FICARO COc1ccccc1N1CC[NH+](Cc2cc(C(C)C)c(C)cc2O)CC1 ZINC000005694312 570816366 /nfs/dbraw/zinc/81/63/66/570816366.db2.gz SERIGAIAXJBLLY-UHFFFAOYSA-N 1 0 354.494 4.155 50 10 FICARO O=C(Nc1ccccc1)[C@H]1CCC[N@@H+](Cc2c(O)ccc3ccccc32)C1 ZINC000012733961 571058121 /nfs/dbraw/zinc/05/81/21/571058121.db2.gz BBKKGISGBXFDGO-SFHVURJKSA-N 1 0 360.457 4.396 50 10 FICARO Cc1cc(C(=O)NC2CC[NH+](C3CC3)CC2)c(C)n1-c1cc(C)cc(C)c1 ZINC000075104135 571155015 /nfs/dbraw/zinc/15/50/15/571155015.db2.gz UZYHLHUWDWOVHI-UHFFFAOYSA-N 1 0 365.521 4.068 50 10 FICARO Cc1ccc(C)n1-c1ccc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000012597009 571188234 /nfs/dbraw/zinc/18/82/34/571188234.db2.gz WIJMAOOPYHHGIM-UHFFFAOYSA-N 1 0 353.510 4.133 50 10 FICARO O=[N+]([O-])c1ccccc1[C@H]1c2cccn2CCC[N@H+]1Cc1ccccc1O ZINC000036347815 571249108 /nfs/dbraw/zinc/24/91/08/571249108.db2.gz ZXBGCRLKMOZJTR-NRFANRHFSA-N 1 0 363.417 4.097 50 10 FICARO CSc1ccccc1NC(=O)C[N@H+](C)Cc1c(O)ccc2ccccc21 ZINC000003358268 571348303 /nfs/dbraw/zinc/34/83/03/571348303.db2.gz ZAYABVAFTXNSHK-UHFFFAOYSA-N 1 0 366.486 4.338 50 10 FICARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2cc(-c3ccccc3)ccc2O)C1 ZINC000299778718 210022801 /nfs/dbraw/zinc/02/28/01/210022801.db2.gz NWSUNFJCHZFKAM-HXUWFJFHSA-N 1 0 366.505 4.140 50 10 FICARO Oc1cc2c(cc1C[N@@H+]1CCc3sccc3[C@H]1c1cccs1)OCO2 ZINC000023855516 211397414 /nfs/dbraw/zinc/39/74/14/211397414.db2.gz VHCAVKGBYQWCOO-IBGZPJMESA-N 1 0 371.483 4.392 50 10 FICARO CCN(CC)c1ccc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)cc1 ZINC000019364162 211218470 /nfs/dbraw/zinc/21/84/70/211218470.db2.gz DQGBKYDGZHUTAP-DHZHZOJOSA-N 1 0 363.549 4.364 50 10 FICARO CCCCn1c(C)c(C(=O)OCC)c2c1ccc(O)c2C[NH+]1CCCC1 ZINC000002339512 210392386 /nfs/dbraw/zinc/39/23/86/210392386.db2.gz JYLBWKWLECJJOJ-UHFFFAOYSA-N 1 0 358.482 4.228 50 10 FICARO COc1ccc(CC[NH2+]Cc2ccc(N3CCCCC3)cc2)cc1OC ZINC000095955766 132216323 /nfs/dbraw/zinc/21/63/23/132216323.db2.gz ALIKZMWZPCIMFF-UHFFFAOYSA-N 1 0 354.494 4.026 50 10 FICARO CN(C)c1ccc(/C=C/C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000000757268 132378444 /nfs/dbraw/zinc/37/84/44/132378444.db2.gz BHVFPAVVNWPJJI-ONEGZZNKSA-N 1 0 355.913 4.241 50 10 FICARO Cc1ccc(Cl)cc1N1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000057945190 136130368 /nfs/dbraw/zinc/13/03/68/136130368.db2.gz LQTUGARFOPYIFP-UHFFFAOYSA-N 1 0 356.897 4.165 50 10 FICARO COc1ccc(O)c(C[N@@H+]2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c1 ZINC000011950506 570713164 /nfs/dbraw/zinc/71/31/64/570713164.db2.gz RVVBARXKFBXUHQ-HNNXBMFYSA-N 1 0 359.853 4.149 50 10 FICARO COc1cccc(O)c1C[N@@H+]1CCC[C@H](C(=O)c2ccc(Cl)cc2C)C1 ZINC000011999746 570714016 /nfs/dbraw/zinc/71/40/16/570714016.db2.gz NOKDNSHRGFDHBX-HNNXBMFYSA-N 1 0 373.880 4.458 50 10 FICARO CCN1c2ccc(C)cc2S/C1=C\c1sc2ccccc2[n+]1CCO ZINC000004516842 570813852 /nfs/dbraw/zinc/81/38/52/570813852.db2.gz DWUACKADEWELDV-UHFFFAOYSA-N 1 0 369.535 4.420 50 10 FICARO CN(C)c1ccc([C@H]2[NH2+]C[C@@H](CSc3nc4ccccc4s3)O2)cc1 ZINC000055212185 571117988 /nfs/dbraw/zinc/11/79/88/571117988.db2.gz XDTHYLRTJMRJJI-YJBOKZPZSA-N 1 0 371.531 4.142 50 10 FICARO CC[N@H+](CC(=O)NC(C)(C)C)Cc1c(C)c(Cl)cc(C(C)C)c1O ZINC000009753211 571118909 /nfs/dbraw/zinc/11/89/09/571118909.db2.gz UNWIUPFLLGMTKJ-UHFFFAOYSA-N 1 0 354.922 4.214 50 10 FICARO COCCn1c(-c2ccccc2)c[nH+]c1NCc1cc(Cl)ccc1O ZINC000004679209 571158879 /nfs/dbraw/zinc/15/88/79/571158879.db2.gz IDCLJNGFRVHFRN-UHFFFAOYSA-N 1 0 357.841 4.168 50 10 FICARO COc1ccc(C[NH2+][C@H]2CCCc3c2cnn3Cc2ccccc2)cc1C ZINC000027222953 571280460 /nfs/dbraw/zinc/28/04/60/571280460.db2.gz GOHBHDKASNHXGO-NRFANRHFSA-N 1 0 361.489 4.416 50 10 FICARO Cc1ccc([C@@]2(O)C[N+](c3cccc(C)c3C)=C3SCCCN32)c(C)c1 ZINC000004086760 571354983 /nfs/dbraw/zinc/35/49/83/571354983.db2.gz JFJHFPVIDKEWBJ-QFIPXVFZSA-N 1 0 367.538 4.091 50 10 FICARO CN(C)c1ccc([C@H](c2c(O)ccc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000019335810 211215966 /nfs/dbraw/zinc/21/59/66/211215966.db2.gz AOKFPHCXBJQQJA-HSZRJFAPSA-N 1 0 362.473 4.033 50 10 FICARO Oc1ccccc1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(F)c2)C1 ZINC000015069977 211118981 /nfs/dbraw/zinc/11/89/81/211118981.db2.gz ZBOAIRCGDNDTJP-KRWDZBQOSA-N 1 0 351.425 4.301 50 10 FICARO CC[NH+](CC)CCCNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1 ZINC000006877857 210713837 /nfs/dbraw/zinc/71/38/37/210713837.db2.gz KNMMENKRAQXRNW-UHFFFAOYSA-N 1 0 367.537 4.126 50 10 FICARO CCCC(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000034683350 570532333 /nfs/dbraw/zinc/53/23/33/570532333.db2.gz LRIVGLCSPRLKBJ-UHFFFAOYSA-N 1 0 366.505 4.498 50 10 FICARO CC[NH+](CC)CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000005026021 570576184 /nfs/dbraw/zinc/57/61/84/570576184.db2.gz RVFSBSNATVQIRS-QINSGFPZSA-N 1 0 368.955 4.273 50 10 FICARO CCOc1cccc(C[N@@H+]2CCC[C@@H](Nc3ccc(C)c(C)c3)C2)c1O ZINC000012387733 570741701 /nfs/dbraw/zinc/74/17/01/570741701.db2.gz DGEGZIKUGOLVTR-HXUWFJFHSA-N 1 0 354.494 4.484 50 10 FICARO Oc1cc2c(cc1C[N@@H+]1CCc3sccc3[C@H]1c1ccccc1)OCO2 ZINC000024527512 570977046 /nfs/dbraw/zinc/97/70/46/570977046.db2.gz CTTJNMORWXQSSX-OAQYLSRUSA-N 1 0 365.454 4.330 50 10 FICARO Oc1ccccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000043041378 571099387 /nfs/dbraw/zinc/09/93/87/571099387.db2.gz HFEGEVXOQDTDPI-OAHLLOKOSA-N 1 0 369.415 4.440 50 10 FICARO Oc1cc2c(cc1C[N@@H+]1CCC[C@H](c3nc4ccccc4s3)C1)OCO2 ZINC000007142499 571262443 /nfs/dbraw/zinc/26/24/43/571262443.db2.gz DOSDRWFPGUKMSP-ZDUSSCGKSA-N 1 0 368.458 4.110 50 10 FICARO Oc1ccccc1C1=C(c2ccccc2)C(=S)C(C[NH+]2CCCCC2)N1 ZINC000020573526 211288709 /nfs/dbraw/zinc/28/87/09/211288709.db2.gz QHPSCFDJMRJVQI-ICSRJNTNSA-N 1 0 364.514 4.203 50 10 FICARO CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1ccccc1O)N2 ZINC000065297862 221196875 /nfs/dbraw/zinc/19/68/75/221196875.db2.gz LMALGWDYUDVZSQ-OAQYLSRUSA-N 1 0 363.505 4.036 50 10 biogenic FICARO Cc1ccccc1-c1cc(O)c2c(c1)C[N@@H+](Cc1ccccc1O)CCO2 ZINC000067867411 221296834 /nfs/dbraw/zinc/29/68/34/221296834.db2.gz ZEWXCMAPULZHRO-UHFFFAOYSA-N 1 0 361.441 4.468 50 10 FICARO Oc1ccccc1C1=C(c2ccccc2)C(=S)C(C[NH+]2CCCCC2)N1 ZINC000101408619 222273386 /nfs/dbraw/zinc/27/33/86/222273386.db2.gz QHPSCFDJMRJVQI-QUCCMNQESA-N 1 0 364.514 4.203 50 10 FICARO Cc1[nH]c2ccc(NC=C3C(C)=NN(c4ccc(C)c(C)c4)C3=O)cc2[nH+]1 ZINC000005446345 570656713 /nfs/dbraw/zinc/65/67/13/570656713.db2.gz YKFQAACXEATAEV-WQRHYEAKSA-N 1 0 359.433 4.207 50 10 FICARO CCOc1cccc(C[N@@H+]2CCC[C@H](Nc3ccc(C)c(C)c3)C2)c1O ZINC000012387734 570741909 /nfs/dbraw/zinc/74/19/09/570741909.db2.gz DGEGZIKUGOLVTR-FQEVSTJZSA-N 1 0 354.494 4.484 50 10 FICARO COc1cccc(C[N@@H+]2CCC[C@@H](C(=O)c3ccc(Cl)cc3C)C2)c1O ZINC000012577722 570751349 /nfs/dbraw/zinc/75/13/49/570751349.db2.gz WMOHGZJBKWVWKX-OAHLLOKOSA-N 1 0 373.880 4.458 50 10 FICARO COc1ccc2ccc(O)c(C[NH+]3CCN(c4ccccc4F)CC3)c2c1 ZINC000016078001 570849905 /nfs/dbraw/zinc/84/99/05/570849905.db2.gz UHZJZVFQOMQSPS-UHFFFAOYSA-N 1 0 366.436 4.015 50 10 FICARO Cc1ccc(O)c(C[N@@H+]2CCc3nc[nH]c3[C@H]2c2ccc3occc3c2)c1 ZINC000072148200 571173795 /nfs/dbraw/zinc/17/37/95/571173795.db2.gz FAGGCLVYDRLEIY-JOCHJYFZSA-N 1 0 359.429 4.318 50 10 FICARO C[N@H+](Cc1cccnc1)Cc1c(O)ccc2cc(Br)ccc21 ZINC000003335561 571180791 /nfs/dbraw/zinc/18/07/91/571180791.db2.gz FSMNNAOXYLTNJE-UHFFFAOYSA-N 1 0 357.251 4.335 50 10 FICARO CCc1ccc([C@@]2(O)C[N+](c3cc(C)ccc3C)=C3SCCCN32)cc1 ZINC000004086769 571355017 /nfs/dbraw/zinc/35/50/17/571355017.db2.gz YGNPOGIHOSYRDY-QFIPXVFZSA-N 1 0 367.538 4.037 50 10 FICARO Cc1oc2ccc(O)c(C[N@H+]3CCC[C@@H](C)C3)c2c1C(=O)NC1CCCC1 ZINC000005182600 570630104 /nfs/dbraw/zinc/63/01/04/570630104.db2.gz GGVZXUCRTPGXMI-CQSZACIVSA-N 1 0 370.493 4.351 50 10 FICARO OCC1(CCc2ccccc2)CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000012302150 570733778 /nfs/dbraw/zinc/73/37/78/570733778.db2.gz XXOUKAQMQKDUCV-UHFFFAOYSA-N 1 0 359.897 4.253 50 10 FICARO Cc1cccc([N+]2=C3SCCCN3[C@@](O)(c3ccc(Cl)cc3)C2)c1C ZINC000004086751 571355025 /nfs/dbraw/zinc/35/50/25/571355025.db2.gz KBSPULRGLZKGJU-FQEVSTJZSA-N 1 0 373.929 4.128 50 10 FICARO CCc1ccc([N+]2=C3SCCCN3[C@](O)(c3ccc(Cl)cc3)C2)cc1 ZINC000004086790 210508256 /nfs/dbraw/zinc/50/82/56/210508256.db2.gz QVDUZECQPQSZHA-HXUWFJFHSA-N 1 0 373.929 4.073 50 10 FICARO CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)[NH+](C)C)cc1 ZINC000005097823 570584691 /nfs/dbraw/zinc/58/46/91/570584691.db2.gz IGZYFGPQSFXMCE-NRFANRHFSA-N 1 0 367.537 4.083 50 10 FICARO Cc1c([C@@H](C)[NH2+]Cc2ccc3c(c2)CCO3)cnn1-c1cccc(F)c1 ZINC000012385675 570741434 /nfs/dbraw/zinc/74/14/34/570741434.db2.gz GMLFBBRQACFALJ-CQSZACIVSA-N 1 0 351.425 4.106 50 10 FICARO CC[N@H+](CC(=O)NCc1ccc(F)cc1)Cc1cc(C(C)C)c(C)cc1O ZINC000008983335 571088642 /nfs/dbraw/zinc/08/86/42/571088642.db2.gz JWRNQTDOWRRQCP-UHFFFAOYSA-N 1 0 372.484 4.101 50 10 FICARO [O-]c1c(O)c(C[NH+]2CCCCC2)c2ccccc2c1C[NH+]1CCCCC1 ZINC000000756483 210269033 /nfs/dbraw/zinc/26/90/33/210269033.db2.gz BQIGPDXODJYUKC-UHFFFAOYSA-N 1 0 354.494 4.223 50 10 FICARO COc1cccc(O)c1C[N@@H+]1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1 ZINC000067788878 221285788 /nfs/dbraw/zinc/28/57/88/221285788.db2.gz ATLOZORZXMPBBS-UHFFFAOYSA-N 1 0 369.852 4.003 50 10 FICARO CCN(CC)c1ccc(C[NH+]2CCN(c3cccc(C)c3C)CC2)c(O)c1 ZINC000055292243 535685241 /nfs/dbraw/zinc/68/52/41/535685241.db2.gz SJAWHPDYEVKMAL-UHFFFAOYSA-N 1 0 367.537 4.177 50 10 FICARO Cc1oc2ccc(O)c(C[NH+]3CCCCCC3)c2c1C(=O)NC1CCCC1 ZINC000005182719 570629885 /nfs/dbraw/zinc/62/98/85/570629885.db2.gz ZWJGNJBSNCMSQE-UHFFFAOYSA-N 1 0 370.493 4.495 50 10 FICARO COc1ccc(O)c(C[N@@H+]2CCC[C@H](C(=O)c3ccccc3SC)C2)c1 ZINC000012443504 570746129 /nfs/dbraw/zinc/74/61/29/570746129.db2.gz IMKUUNVABJCLRN-HNNXBMFYSA-N 1 0 371.502 4.218 50 10 FICARO Cc1[nH]c2ccc(NC=C3C(C)=NN(c4ccc(C)cc4C)C3=O)cc2[nH+]1 ZINC000105486187 570872774 /nfs/dbraw/zinc/87/27/74/570872774.db2.gz LCPPOJRYYICCIE-BOPFTXTBSA-N 1 0 359.433 4.207 50 10 FICARO CC(C)(C)OC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccccc2O)CC1 ZINC000025759796 570999651 /nfs/dbraw/zinc/99/96/51/570999651.db2.gz WFSYGBQBDFJAIJ-FQEVSTJZSA-N 1 0 368.477 4.034 50 10 FICARO COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@H]2c2cccnc2)c1O ZINC000012637671 571211581 /nfs/dbraw/zinc/21/15/81/571211581.db2.gz QEECYGCZESNCIF-FQEVSTJZSA-N 1 0 362.429 4.064 50 10 FICARO COc1ccc(C[N@H+](C)Cc2c(O)ccc3ccccc32)c(OC)c1OC ZINC000006787456 571246495 /nfs/dbraw/zinc/24/64/95/571246495.db2.gz XARCTMDXXQYQHR-UHFFFAOYSA-N 1 0 367.445 4.203 50 10 FICARO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2O)c1 ZINC000036347322 571248540 /nfs/dbraw/zinc/24/85/40/571248540.db2.gz XNEGLLIINOFOBU-NRFANRHFSA-N 1 0 363.417 4.097 50 10 FICARO CCc1onc(C)c1[C@H]1CCC[N@@H+]1Cc1cc(Br)ccc1O ZINC000021720848 220364787 /nfs/dbraw/zinc/36/47/87/220364787.db2.gz YDUIBDIZSJQILL-CQSZACIVSA-N 1 0 365.271 4.351 50 10 FICARO Oc1ccc(-c2cnccn2)cc1C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000012134813 570720627 /nfs/dbraw/zinc/72/06/27/570720627.db2.gz RSNJNYDFUIGQNA-UHFFFAOYSA-N 1 0 361.420 4.278 50 10 FICARO Oc1ccccc1N1CC[NH+](Cc2cc(Cl)c3ccccc3c2O)CC1 ZINC000015250741 570836425 /nfs/dbraw/zinc/83/64/25/570836425.db2.gz VBBHFYJJZZVBSP-UHFFFAOYSA-N 1 0 368.864 4.227 50 10 FICARO CC[n+]1c(/C=C2/Sc3ccccc3N2CCO)ccc2cc(C)ccc21 ZINC000000904955 219338933 /nfs/dbraw/zinc/33/89/33/219338933.db2.gz ABWOICJNNKQYRS-UHFFFAOYSA-N 1 0 363.506 4.359 50 10 FICARO CC[C@@H](CO)[n+]1c(C)cc(C=C2Sc3ccccc3N2CC)cc1C ZINC000005984582 219707600 /nfs/dbraw/zinc/70/76/00/219707600.db2.gz BFGABGNJOMCCPV-SFHVURJKSA-N 1 0 355.527 4.486 50 10 FICARO COc1ccc(C[NH2+][C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c(O)c1 ZINC000014981197 220139346 /nfs/dbraw/zinc/13/93/46/220139346.db2.gz FUJKEODIDCOWMC-LBPRGKRZSA-N 1 0 373.403 4.024 50 10 FICARO Oc1ccc(-c2ccccc2)cc1C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000020256638 220320115 /nfs/dbraw/zinc/32/01/15/220320115.db2.gz DDGHFVLWTUQTGW-UHFFFAOYSA-N 1 0 358.485 4.377 50 10 FICARO CCN(CC)c1ccc(/C=C2\SC(=O)N(CN3CCCCC3)C2=O)cc1 ZINC000033908398 263397290 /nfs/dbraw/zinc/39/72/90/263397290.db2.gz YWYCNPMJQJJEEN-JXAWBTAJSA-N 1 0 373.522 4.013 50 10 FICARO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(C)(C)C)cc2)[NH+](C)C)cc1 ZINC000005097824 570584644 /nfs/dbraw/zinc/58/46/44/570584644.db2.gz IGZYFGPQSFXMCE-OAQYLSRUSA-N 1 0 367.537 4.083 50 10 FICARO Cc1oc2ccc(O)c(C[NH+]3CCCC3)c2c1C(=O)NC1CCCCC1 ZINC000006811151 570654876 /nfs/dbraw/zinc/65/48/76/570654876.db2.gz WHQVYPPPTVSKSI-UHFFFAOYSA-N 1 0 356.466 4.105 50 10 FICARO CN1c2ccc(O)cc2S/C1=C\C=C\c1sc2cc(O)ccc2[n+]1C ZINC000685944313 571104638 /nfs/dbraw/zinc/10/46/38/571104638.db2.gz JVSJGRZBEBBTKO-UHFFFAOYSA-O 1 0 369.491 4.234 50 10 FICARO CC(C)[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(N(C)C)cc2)N3)C1 ZINC000004109188 571355381 /nfs/dbraw/zinc/35/53/81/571355381.db2.gz JQJYTJFBEJJJDU-SFHVURJKSA-N 1 0 370.522 4.010 50 10 FICARO CN(C)c1ccc(CN(C)C(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000012606966 220013907 /nfs/dbraw/zinc/01/39/07/220013907.db2.gz OGGUEYJGHDWHPN-UHFFFAOYSA-N 1 0 365.521 4.011 50 10 FICARO COc1ccc(C[N@@H+]2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c(O)c1 ZINC000012075894 570716928 /nfs/dbraw/zinc/71/69/28/570716928.db2.gz XPWPIXMZWPXIPN-INIZCTEOSA-N 1 0 359.853 4.149 50 10 FICARO Oc1cc2c(cc1C[N@H+](Cc1ccc(C(F)(F)F)cc1)C1CC1)OCO2 ZINC000026618262 571007289 /nfs/dbraw/zinc/00/72/89/571007289.db2.gz LRLBSYLOUOOCQA-UHFFFAOYSA-N 1 0 365.351 4.304 50 10 FICARO CN(C)c1ccc([C@H]2[NH2+]C[C@@H](COc3cc(Cl)ccc3Cl)O2)cc1 ZINC000034803491 571074550 /nfs/dbraw/zinc/07/45/50/571074550.db2.gz BZWGDJNCFMUGBZ-YJBOKZPZSA-N 1 0 367.276 4.125 50 10 FICARO CCOc1ccc(-c2c[nH+]c(NCc3cc(Cl)ccc3O)n2C)cc1 ZINC000004678860 571158466 /nfs/dbraw/zinc/15/84/66/571158466.db2.gz ZWJOUFVEYOYGER-UHFFFAOYSA-N 1 0 357.841 4.457 50 10 FICARO CCOC(=O)c1c2c(ccc(O)c2C[NH+](C)C)n(CC)c1-c1ccccc1 ZINC000075283973 571159629 /nfs/dbraw/zinc/15/96/29/571159629.db2.gz HEAJGOBWPCDSIK-UHFFFAOYSA-N 1 0 366.461 4.272 50 10 FICARO COc1ccc(C[NH2+][C@@H]2CCCc3c2cnn3Cc2ccccc2)cc1C ZINC000027222950 571280405 /nfs/dbraw/zinc/28/04/05/571280405.db2.gz GOHBHDKASNHXGO-OAQYLSRUSA-N 1 0 361.489 4.416 50 10 FICARO CC[n+]1c(/C=C2\Sc3cc(C)ccc3N2CCO)ccc2ccccc21 ZINC000004123257 571355851 /nfs/dbraw/zinc/35/58/51/571355851.db2.gz RBTMUHDFQGGSPY-UHFFFAOYSA-N 1 0 363.506 4.359 50 10 FICARO CC[C@H](CO)[n+]1c(C)cc(C=C2Sc3ccccc3N2CC)cc1C ZINC000003178623 219489863 /nfs/dbraw/zinc/48/98/63/219489863.db2.gz BFGABGNJOMCCPV-GOSISDBHSA-N 1 0 355.527 4.486 50 10 FICARO COc1c(C)cc(C(=O)[C@@H]2CCC[N@H+](Cc3ccccc3O)C2)cc1C ZINC000012759135 220025541 /nfs/dbraw/zinc/02/55/41/220025541.db2.gz CRUJRDAYYBTVOD-GOSISDBHSA-N 1 0 353.462 4.113 50 10 FICARO C[N@H+](Cc1ccc(Br)cc1)Cc1c(O)ccc2ccncc21 ZINC000014202059 220117117 /nfs/dbraw/zinc/11/71/17/220117117.db2.gz CKEDNFLEFPFMCU-UHFFFAOYSA-N 1 0 357.251 4.335 50 10 FICARO Oc1cc2c(cc1O)[C@@H](c1ccc(F)c(Oc3ccccc3)c1)[NH2+]CC2 ZINC000096191589 222070643 /nfs/dbraw/zinc/07/06/43/222070643.db2.gz SSUJSADJYNLTKH-OAQYLSRUSA-N 1 0 351.377 4.264 50 10 FICARO Cc1[nH+]c(C=C2SC(Nc3ccc(C)cc3C)=NC2=O)c2ccccn12 ZINC000097029956 222153005 /nfs/dbraw/zinc/15/30/05/222153005.db2.gz GVEMYKXHZWTROS-WOJGMQOQSA-N 1 0 362.458 4.342 50 10 FICARO CNC(=O)c1cccc(C[NH2+][C@@H](CCc2ccccc2)c2ccccc2O)c1 ZINC000097164433 222165966 /nfs/dbraw/zinc/16/59/66/222165966.db2.gz SHMZDQBTVNJFPS-QFIPXVFZSA-N 1 0 374.484 4.216 50 10 FICARO Cc1oc2ccc(O)c(C[NH+]3CCCC3)c2c1C(=O)Nc1ccccc1 ZINC000005182467 570621953 /nfs/dbraw/zinc/62/19/53/570621953.db2.gz IGLWWMRLNCWGQP-UHFFFAOYSA-N 1 0 350.418 4.295 50 10 FICARO COc1cccc(C[N@@H+]2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)c1O ZINC000011662761 570704776 /nfs/dbraw/zinc/70/47/76/570704776.db2.gz AHGNSQOQQSWKHX-OAHLLOKOSA-N 1 0 359.853 4.149 50 10 FICARO CC[NH+]1CCN(Cc2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)CC1 ZINC000022586476 571071594 /nfs/dbraw/zinc/07/15/94/571071594.db2.gz NXFKDPDENMVKJL-UHFFFAOYSA-N 1 0 365.443 4.250 50 10 FICARO CN(C)c1ccc([C@@H]2[NH2+]C[C@H](COc3cc(Cl)ccc3Cl)O2)cc1 ZINC000034803480 571074617 /nfs/dbraw/zinc/07/46/17/571074617.db2.gz BZWGDJNCFMUGBZ-CRAIPNDOSA-N 1 0 367.276 4.125 50 10 FICARO COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(N(C)C)cc1)=[N+]2C ZINC000004178613 571356500 /nfs/dbraw/zinc/35/65/00/571356500.db2.gz PGWXEJMXLCZOBX-UHFFFAOYSA-N 1 0 363.481 4.259 50 10 FICARO CSc1ccc2c(c1)[C@@H]([NH+]1CCN(C)CC1)Cc1ccccc1S2 ZINC000019362650 220253750 /nfs/dbraw/zinc/25/37/50/220253750.db2.gz RLJFTICUTYVZDG-SFHVURJKSA-N 1 0 356.560 4.404 50 10 world FICARO Oc1cc2c(cc1[C@@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCCC1)OCO2 ZINC000004377859 570588348 /nfs/dbraw/zinc/58/83/48/570588348.db2.gz HXJFFFROKPIVPM-GOSISDBHSA-N 1 0 365.351 4.325 50 10 FICARO Cc1oc2ccc(O)c(C[N@H+]3CCCC[C@@H]3C)c2c1C(=O)NC1CCCC1 ZINC000005182544 570630141 /nfs/dbraw/zinc/63/01/41/570630141.db2.gz XKPGMGZIIRVAHB-AWEZNQCLSA-N 1 0 370.493 4.494 50 10 FICARO CN(c1ncccc1C[NH2+]Cc1ccc2c(c1)CCO2)C1CCCCC1 ZINC000011879329 570710998 /nfs/dbraw/zinc/71/09/98/570710998.db2.gz ORUBWEXZYKUFIZ-UHFFFAOYSA-N 1 0 351.494 4.075 50 10 FICARO CCOc1cccc(C[N@@H+]2CCC[C@H](Nc3ccc(F)c(F)c3)C2)c1O ZINC000012055825 570715671 /nfs/dbraw/zinc/71/56/71/570715671.db2.gz YMMIGJNZEMKWNE-INIZCTEOSA-N 1 0 362.420 4.146 50 10 FICARO CCc1ccc([C@@]2(O)C[N+](c3cccc(C)c3C)=C3SCCCN32)cc1 ZINC000004086744 571355005 /nfs/dbraw/zinc/35/50/05/571355005.db2.gz QIDGAHMJZPRKIC-QFIPXVFZSA-N 1 0 367.538 4.037 50 10 FICARO OC[C@@]1(Cc2ccccc2F)CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000023379965 1084126177 /nfs/dbraw/zinc/12/61/77/1084126177.db2.gz ZTIVERLRQWTYHD-HXUWFJFHSA-N 1 0 363.860 4.002 50 10 FICARO COc1ccc(N2CCC(Nc3cc[nH+]c4cc(F)ccc34)CC2)cc1 ZINC000078695362 536670926 /nfs/dbraw/zinc/67/09/26/536670926.db2.gz XEIDUXTXNOCPPB-UHFFFAOYSA-N 1 0 351.425 4.463 50 10 FICARO Cc1oc2ccc(O)c(C[NH+]3CCC(C)CC3)c2c1C(=O)NC1CCCC1 ZINC000005182633 570630148 /nfs/dbraw/zinc/63/01/48/570630148.db2.gz LZLLQEKHOLEZOB-UHFFFAOYSA-N 1 0 370.493 4.351 50 10 FICARO COc1cccc(C[N@@H+]2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c1O ZINC000011662760 570704652 /nfs/dbraw/zinc/70/46/52/570704652.db2.gz AHGNSQOQQSWKHX-HNNXBMFYSA-N 1 0 359.853 4.149 50 10 FICARO COc1cccc(-c2ccc(O)c(C[NH2+]CCc3c[nH]c4ccccc34)c2)n1 ZINC000012022150 570714616 /nfs/dbraw/zinc/71/46/16/570714616.db2.gz GXLGEZNKNLJLHQ-UHFFFAOYSA-N 1 0 373.456 4.276 50 10 FICARO COc1ccc(C[N@@H+]2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)c(O)c1 ZINC000012075893 570717031 /nfs/dbraw/zinc/71/70/31/570717031.db2.gz XPWPIXMZWPXIPN-MRXNPFEDSA-N 1 0 359.853 4.149 50 10 FICARO CCOc1cccc(C[N@H+](C)[C@@H]2CCCN(Cc3ccccc3F)C2)c1O ZINC000023359776 570962280 /nfs/dbraw/zinc/96/22/80/570962280.db2.gz IYSRPKGRWHOZSL-LJQANCHMSA-N 1 0 372.484 4.026 50 10 FICARO Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1C[C@H]1CCCO1 ZINC000003214925 571131201 /nfs/dbraw/zinc/13/12/01/571131201.db2.gz ZVMSOAPMDAUXKZ-GOSISDBHSA-N 1 0 353.511 4.411 50 10 FICARO O=[N+]([O-])c1ccccc1[C@@H]1c2cccn2CCC[N@H+]1Cc1ccccc1O ZINC000036347816 571249115 /nfs/dbraw/zinc/24/91/15/571249115.db2.gz ZXBGCRLKMOZJTR-OAQYLSRUSA-N 1 0 363.417 4.097 50 10 FICARO CC[C@@H](c1cc(Br)ccc1O)[N@H+](C)Cc1c(C)noc1C ZINC000170601051 571266951 /nfs/dbraw/zinc/26/69/51/571266951.db2.gz QBPBSZFAOMBDIW-HNNXBMFYSA-N 1 0 353.260 4.343 50 10 FICARO COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@H](C(F)(F)F)C2)c1O ZINC000014185877 220114630 /nfs/dbraw/zinc/11/46/30/220114630.db2.gz FZLOJPDRRUCNTI-ZDUSSCGKSA-N 1 0 367.367 4.106 50 10 FICARO COc1ccc2ccc(O)c(C[N@H+](C)Cc3ccc(N(C)C)cc3)c2c1 ZINC000022367028 220383980 /nfs/dbraw/zinc/38/39/80/220383980.db2.gz FPJCBJDBPZPJQW-UHFFFAOYSA-N 1 0 350.462 4.252 50 10 FICARO CN(C)c1ccc([C@@H]2[NH2+]C[C@H](CSc3nc4ccccc4s3)O2)cc1 ZINC000055212182 221061881 /nfs/dbraw/zinc/06/18/81/221061881.db2.gz XDTHYLRTJMRJJI-CRAIPNDOSA-N 1 0 371.531 4.142 50 10 FICARO COc1ccc(N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000000752239 132378228 /nfs/dbraw/zinc/37/82/28/132378228.db2.gz KCAPSPHDFIGAOZ-UHFFFAOYSA-N 1 0 350.384 4.036 50 10 FICARO CNC(=O)c1cccc(C[NH2+][C@H](CCc2ccccc2)c2ccccc2O)c1 ZINC000097164434 222166360 /nfs/dbraw/zinc/16/63/60/222166360.db2.gz SHMZDQBTVNJFPS-JOCHJYFZSA-N 1 0 374.484 4.216 50 10 FICARO CCC(=O)N(c1ccccc1)C1CC[NH+](Cc2ccc(N(C)C)cc2)CC1 ZINC000034682522 570531745 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CCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1ccccc1O)[NH2+]C2 ZINC000004191269 219554028 /nfs/dbraw/zinc/55/40/28/219554028.db2.gz DAPODDJDMXPSTE-JOCHJYFZSA-N 1 0 364.445 4.173 50 10 FICARO COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@@H]2c2cccnc2)c1O ZINC000012637662 220016005 /nfs/dbraw/zinc/01/60/05/220016005.db2.gz QEECYGCZESNCIF-HXUWFJFHSA-N 1 0 362.429 4.064 50 10 FICARO COc1cccc(-c2ccc(O)c(C[NH2+]Cc3cccc(Cl)c3)c2)n1 ZINC000015001949 220140186 /nfs/dbraw/zinc/14/01/86/220140186.db2.gz IDRLGNMNDMHTHY-UHFFFAOYSA-N 1 0 354.837 4.406 50 10 FICARO Cc1nn(Cc2ccc(C)cc2)c(C)c1C[NH2+]Cc1ccc(N(C)C)cc1 ZINC000017318076 220213635 /nfs/dbraw/zinc/21/36/35/220213635.db2.gz BLPJAJHVOVFTCA-UHFFFAOYSA-N 1 0 362.521 4.212 50 10 FICARO CN(C)c1ccc([C@H]2[NH2+]C[C@H](CSc3nc4ccccc4s3)O2)cc1 ZINC000055212183 221062035 /nfs/dbraw/zinc/06/20/35/221062035.db2.gz XDTHYLRTJMRJJI-QAPCUYQASA-N 1 0 371.531 4.142 50 10 FICARO CC[N@H+](Cc1ccc(F)c(F)c1)Cc1cc(Br)ccc1O ZINC000072305016 570508854 /nfs/dbraw/zinc/50/88/54/570508854.db2.gz 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