smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc2c(cc1OCC)[C@@H](c1ccc(N(CC)CC)cc1)[NH2+]CC2 ZINC000000720437 210265422 /nfs/dbraw/zinc/26/54/22/210265422.db2.gz JEVAYPSUASEISM-HSZRJFAPSA-N 1 0 368.521 4.565 50 10 FJCARO CC[C@]1(C)C[C@](CC[NH2+]Cc2ccccc2O)(c2ccc(F)cc2)CCO1 ZINC000004166397 204124796 /nfs/dbraw/zinc/12/47/96/204124796.db2.gz GNRUCBIEUBRFDK-DHIUTWEWSA-N 1 0 371.496 4.928 50 10 FJCARO Cc1oc2ccc(O)c(C[NH+]3CCCC3)c2c1C(=O)Nc1ccccc1C ZINC000005182481 204195478 /nfs/dbraw/zinc/19/54/78/204195478.db2.gz GPTAINYKSPZZPU-UHFFFAOYSA-N 1 0 364.445 4.603 50 10 FJCARO CC[N@H+](CC(=O)Nc1c(C)cccc1C(C)C)Cc1ccc(N(C)C)cc1 ZINC000007362302 204296023 /nfs/dbraw/zinc/29/60/23/204296023.db2.gz PLXZJLOKYTZQRB-UHFFFAOYSA-N 1 0 367.537 4.645 50 10 FJCARO Cn1ccc2c1cccc2-c1c(-c2ccccc2)ncn1CCC[NH+](C)C ZINC000065527963 205359457 /nfs/dbraw/zinc/35/94/57/205359457.db2.gz MEWQJWNHGOIBKH-UHFFFAOYSA-N 1 0 358.489 4.661 50 10 FJCARO CC(C)c1ccc2c(c1)[C@H](N1CC[NH2+]CC1)Cc1ccc(F)cc1S2 ZINC000019802323 211256325 /nfs/dbraw/zinc/25/63/25/211256325.db2.gz AQGYXBXZRINPFW-LJQANCHMSA-N 1 0 356.510 4.603 50 10 FJCARO Cc1ccc2c(c1)C[N@@H+](Cc1ccccc1O)C[C@H](c1ccsc1)O2 ZINC000019744433 211253955 /nfs/dbraw/zinc/25/39/55/211253955.db2.gz ACLXGULCGUSSCZ-OAQYLSRUSA-N 1 0 351.471 4.898 50 10 FJCARO CCn1ccc2ccc(-c3c(-c4ccccc4)ncn3[C@@H]3CC[NH2+]C3)cc21 ZINC000065527888 221230573 /nfs/dbraw/zinc/23/05/73/221230573.db2.gz QFAFZVGHDMMRDR-HXUWFJFHSA-N 1 0 356.473 4.726 50 10 FJCARO Cc1c([C@@H](C)[NH2+]Cc2cc(Cl)ccc2O)cnn1-c1cccc(F)c1 ZINC000012386989 570741371 /nfs/dbraw/zinc/74/13/71/570741371.db2.gz VSSMZQQKGDUHPV-GFCCVEGCSA-N 1 0 359.832 4.530 50 10 FJCARO c1coc([C@@H](C[NH2+]Cc2ccc(N3CCCCC3)cc2)N2CCCCC2)c1 ZINC000022921832 570952783 /nfs/dbraw/zinc/95/27/83/570952783.db2.gz SHZKTWVPLDALAU-JOCHJYFZSA-N 1 0 367.537 4.587 50 10 FJCARO COc1ccc(C[N@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)c(O)c1 ZINC000020599127 571331558 /nfs/dbraw/zinc/33/15/58/571331558.db2.gz FWXKBOGPMYEWTP-QHCPKHFHSA-N 1 0 361.441 4.537 50 10 FJCARO CN(C)c1ccc([C@H]2[NH2+]Cc3c4c(sc3-n3cccc32)CCCC4)cc1 ZINC000020864998 211297924 /nfs/dbraw/zinc/29/79/24/211297924.db2.gz JGRBNJYXZZPJIL-OAQYLSRUSA-N 1 0 363.530 4.676 50 10 FJCARO CCOc1cc2c(cc1OCC)[C@H](c1ccc(N(CC)CC)cc1)[NH2+]CC2 ZINC000000720435 568137442 /nfs/dbraw/zinc/13/74/42/568137442.db2.gz JEVAYPSUASEISM-QHCPKHFHSA-N 1 0 368.521 4.565 50 10 FJCARO CCOc1cccc(C[N@@H+]2CCCCC[C@H]2c2ccc(OC)cc2)c1O ZINC000033087241 571062456 /nfs/dbraw/zinc/06/24/56/571062456.db2.gz LWVHGDHHKOSJCB-FQEVSTJZSA-N 1 0 355.478 4.917 50 10 FJCARO Cc1cc(O)c(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1C ZINC000012815722 571115829 /nfs/dbraw/zinc/11/58/29/571115829.db2.gz OYKJPKHOAZZZNA-UHFFFAOYSA-N 1 0 352.503 4.998 50 10 FJCARO COc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cc(C)ccc2O)cc1 ZINC000036347602 571248789 /nfs/dbraw/zinc/24/87/89/571248789.db2.gz IFIPHHQMRDXSMJ-QHCPKHFHSA-N 1 0 362.473 4.506 50 10 FJCARO CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccccc2O)(c2ccc(F)cc2)CCO1 ZINC000004166398 204124723 /nfs/dbraw/zinc/12/47/23/204124723.db2.gz GNRUCBIEUBRFDK-XZOQPEGZSA-N 1 0 371.496 4.928 50 10 FJCARO Oc1ccc(Br)cc1C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000023280000 211381624 /nfs/dbraw/zinc/38/16/24/211381624.db2.gz LBFMDIKAJXIODC-UHFFFAOYSA-N 1 0 362.242 4.583 50 10 FJCARO CC(C)c1ccc2c(c1)[C@@H](N1CC[NH2+]CC1)Cc1ccc(F)cc1S2 ZINC000019802326 211258247 /nfs/dbraw/zinc/25/82/47/211258247.db2.gz AQGYXBXZRINPFW-IBGZPJMESA-N 1 0 356.510 4.603 50 10 FJCARO CC(C)c1ccc2c(c1)[C@@H](N1CC[NH+](C)CC1)Cc1cc(F)ccc1S2 ZINC000019801748 211257397 /nfs/dbraw/zinc/25/73/97/211257397.db2.gz GHDSDYSYYYIRMX-FQEVSTJZSA-N 1 0 370.537 4.945 50 10 FJCARO COc1ccc(O)c(C[N@@H+]2CCC[C@@H](Nc3ccc(C(C)C)cc3)C2)c1 ZINC000012448015 570746513 /nfs/dbraw/zinc/74/65/13/570746513.db2.gz BRZQDXACIVPZKL-HXUWFJFHSA-N 1 0 354.494 4.601 50 10 FJCARO COc1ccc([C@@H]2CCC[N@@H+]2Cc2cc(C(C)(C)C)cc(O)c2O)cc1 ZINC000032751668 570792069 /nfs/dbraw/zinc/79/20/69/570792069.db2.gz ULPDZBYRHHOCNA-IBGZPJMESA-N 1 0 355.478 4.741 50 10 FJCARO Oc1cc2c(cc1[C@H](c1ccc(Cl)cc1Cl)[NH+]1CCCC1)OCO2 ZINC000020732151 570924608 /nfs/dbraw/zinc/92/46/08/570924608.db2.gz RBUDZFBOOYUMQV-SFHVURJKSA-N 1 0 366.244 4.613 50 10 FJCARO c1csc([C@@H](C[NH2+]Cc2ccc(N3CCCCC3)cc2)N2CCCC2)c1 ZINC000022924716 570953344 /nfs/dbraw/zinc/95/33/44/570953344.db2.gz AIHRIZFNGYXGDS-OAQYLSRUSA-N 1 0 369.578 4.665 50 10 FJCARO COc1ccc(OC)c(C[N@H+](Cc2c(O)ccc3ccccc32)C2CC2)c1 ZINC000026656012 571007175 /nfs/dbraw/zinc/00/71/75/571007175.db2.gz MJVSCOCBVHBDPO-UHFFFAOYSA-N 1 0 363.457 4.727 50 10 FJCARO Oc1cc2c(cc1C[N@@H+]1CCC[C@H]1c1nc3ccccc3s1)CCC2 ZINC000010109626 571122572 /nfs/dbraw/zinc/12/25/72/571122572.db2.gz DLHMAOVLJMEGMM-SFHVURJKSA-N 1 0 350.487 4.828 50 10 FJCARO COc1ccc(C[N@H+](Cc2c(O)ccc3ccc(OC)cc32)C2CC2)cc1 ZINC000008148444 204319186 /nfs/dbraw/zinc/31/91/86/204319186.db2.gz JSDMPVMHDCKITR-UHFFFAOYSA-N 1 0 363.457 4.727 50 10 FJCARO C[C@@H]([NH2+]Cc1cccc(OCc2ccccn2)c1)c1ccc(N(C)C)cc1 ZINC000157505714 206222608 /nfs/dbraw/zinc/22/26/08/206222608.db2.gz SMCBARJSRCXEFR-GOSISDBHSA-N 1 0 361.489 4.577 50 10 FJCARO Cc1ccc([C@H](c2ccccc2O)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000012537002 571176221 /nfs/dbraw/zinc/17/62/21/571176221.db2.gz UTQLYEYNAJBMGN-XMMPIXPASA-N 1 0 358.485 4.612 50 10 FJCARO CCOc1ccc(C[N@H+](C)Cc2c(O)ccc3ccccc32)cc1OC ZINC000006602634 204256164 /nfs/dbraw/zinc/25/61/64/204256164.db2.gz VGSJQFKGIGWDDO-UHFFFAOYSA-N 1 0 351.446 4.585 50 10 FJCARO Oc1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1nc3ccccc3s1)CCC2 ZINC000010109627 204390912 /nfs/dbraw/zinc/39/09/12/204390912.db2.gz DLHMAOVLJMEGMM-GOSISDBHSA-N 1 0 350.487 4.828 50 10 FJCARO CN(C)c1ccc(C[NH2+]CC[C@]2(c3ccccc3)CCOC(C)(C)C2)cc1 ZINC000003999286 206164340 /nfs/dbraw/zinc/16/43/40/206164340.db2.gz WMBFSYYWMFHWBX-DEOSSOPVSA-N 1 0 366.549 4.759 50 10 FJCARO CSc1ccc2c(c1)[C@@H](N1CC[NH+](C)CC1)Cc1ccc(F)cc1S2 ZINC000019802242 211256737 /nfs/dbraw/zinc/25/67/37/211256737.db2.gz WXERULFFOFICFF-SFHVURJKSA-N 1 0 374.550 4.543 50 10 FJCARO C[NH+]1CCN(C2=Cc3ccc(Cl)cc3Sc3ccc(F)cc32)CC1 ZINC000019802386 211256335 /nfs/dbraw/zinc/25/63/35/211256335.db2.gz IAMLCAUGORULLB-UHFFFAOYSA-N 1 0 360.885 4.689 50 10 FJCARO C[C@@H]([NH2+]Cc1ccc(N(C)CCO)cc1)c1ccc(-c2ccccc2)cc1 ZINC000008721126 525525164 /nfs/dbraw/zinc/52/51/64/525525164.db2.gz LYZPYIOYYOTLPF-LJQANCHMSA-N 1 0 360.501 4.633 50 10 FJCARO CCCCn1c(C)c(C(=O)OCC)c2c1ccc(O)c2C[NH+]1CCCCC1 ZINC000002994065 570548363 /nfs/dbraw/zinc/54/83/63/570548363.db2.gz XWXJRRBEWXZTBJ-UHFFFAOYSA-N 1 0 372.509 4.618 50 10 FJCARO CCN(CC)c1ccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000004981005 570615635 /nfs/dbraw/zinc/61/56/35/570615635.db2.gz CYEKFUILCJPNQQ-UHFFFAOYSA-N 1 0 357.929 4.508 50 10 FJCARO COc1ccc(O)c(C[N@@H+]2CCC[C@H](Nc3ccc(C(C)C)cc3)C2)c1 ZINC000012448016 570746500 /nfs/dbraw/zinc/74/65/00/570746500.db2.gz BRZQDXACIVPZKL-FQEVSTJZSA-N 1 0 354.494 4.601 50 10 FJCARO COc1cccc(O)c1C[N@@H+]1CCC[C@@H](Nc2ccc(C(C)C)cc2)C1 ZINC000012449104 570747113 /nfs/dbraw/zinc/74/71/13/570747113.db2.gz ZNLYEXLTPRCWOZ-LJQANCHMSA-N 1 0 354.494 4.601 50 10 FJCARO Oc1ccc2ccccc2c1C[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013098109 570773371 /nfs/dbraw/zinc/77/33/71/570773371.db2.gz UKKVRDJZOUMNLH-UHFFFAOYSA-N 1 0 352.865 4.521 50 10 FJCARO O=c1cc(Nc2c3ccccc3[nH+]c3ccccc32)[nH]n1-c1ccccc1 ZINC000100887994 570800039 /nfs/dbraw/zinc/80/00/39/570800039.db2.gz RLAZSYOEHXTGHD-UHFFFAOYSA-N 1 0 352.397 4.611 50 10 FJCARO Oc1cc2c(cc1C[NH+]1CCC(c3nc4ccccc4s3)CC1)CCC2 ZINC000008231460 571359974 /nfs/dbraw/zinc/35/99/74/571359974.db2.gz BLBQEGRNTZNFBW-UHFFFAOYSA-N 1 0 364.514 4.870 50 10 FJCARO CCN1c2cc(OC)ccc2S/C1=C\c1sc2ccccc2[n+]1C ZINC000004517500 204142777 /nfs/dbraw/zinc/14/27/77/204142777.db2.gz PLFUQWVRDIGXQK-UHFFFAOYSA-N 1 0 355.508 4.665 50 10 FJCARO Oc1ccccc1C[NH+]1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1 ZINC000067514724 205374325 /nfs/dbraw/zinc/37/43/25/205374325.db2.gz RZGAZBHAQHITCW-UHFFFAOYSA-N 1 0 367.880 4.815 50 10 FJCARO C[C@H]([NH2+]Cc1ccc(N2CCCCC2)cc1)c1ccc(-n2ccnc2)cc1 ZINC000008345267 132260058 /nfs/dbraw/zinc/26/00/58/132260058.db2.gz SGNKRLMXTUFIHW-IBGZPJMESA-N 1 0 360.505 4.713 50 10 FJCARO O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000012755601 570759972 /nfs/dbraw/zinc/75/99/72/570759972.db2.gz FRZPVUVHBAIXLY-MRXNPFEDSA-N 1 0 363.379 4.506 50 10 FJCARO CCOc1cccc(C[N@@H+]2CCCCC[C@@H]2c2ccc(OC)cc2)c1O ZINC000033087240 571062411 /nfs/dbraw/zinc/06/24/11/571062411.db2.gz LWVHGDHHKOSJCB-HXUWFJFHSA-N 1 0 355.478 4.917 50 10 FJCARO COc1ccccc1[C@H](CC[NH2+]Cc1ccc(N(C)C)cc1)c1ccco1 ZINC000002295996 204032733 /nfs/dbraw/zinc/03/27/33/204032733.db2.gz DBNUVWKNEQGXHU-NRFANRHFSA-N 1 0 364.489 4.666 50 10 FJCARO CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccccc2O)(c2ccc(F)cc2)CCO1 ZINC000004166396 204124143 /nfs/dbraw/zinc/12/41/43/204124143.db2.gz GNRUCBIEUBRFDK-GOTSBHOMSA-N 1 0 371.496 4.928 50 10 FJCARO CCN1c2ccccc2SC1=Cc1cc(C)[n+](C[C@@H]2CCCO2)c(C)c1 ZINC000005446884 204209725 /nfs/dbraw/zinc/20/97/25/204209725.db2.gz MTDRWWBLRUDFEX-IBGZPJMESA-N 1 0 367.538 4.894 50 10 FJCARO Cc1oc2ccc(O)c(C[NH+]3CCCCC3)c2c1C(=O)Nc1ccccc1 ZINC000005182500 204195307 /nfs/dbraw/zinc/19/53/07/204195307.db2.gz GZCGJHBUFHVUIS-UHFFFAOYSA-N 1 0 364.445 4.685 50 10 FJCARO C[C@H]([NH2+]Cc1cccc(OCc2ccccn2)c1)c1ccc(N(C)C)cc1 ZINC000157505541 206221750 /nfs/dbraw/zinc/22/17/50/206221750.db2.gz SMCBARJSRCXEFR-SFHVURJKSA-N 1 0 361.489 4.577 50 10 FJCARO CC(C)(C)Oc1cc(C[NH2+]Cc2ccc(N3CCCCC3)cc2)ccn1 ZINC000095455357 132211368 /nfs/dbraw/zinc/21/13/68/132211368.db2.gz KICSGQHQTPBZSD-UHFFFAOYSA-N 1 0 353.510 4.539 50 10 FJCARO Oc1ccc2ccccc2c1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000016662962 570860116 /nfs/dbraw/zinc/86/01/16/570860116.db2.gz GOUOPWWIKQAKMS-UHFFFAOYSA-N 1 0 352.865 4.521 50 10 FJCARO C[NH+]1CCN(C2=Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1 ZINC000019802378 570903338 /nfs/dbraw/zinc/90/33/38/570903338.db2.gz LXXWKTMDVBORIZ-UHFFFAOYSA-N 1 0 360.885 4.689 50 10 FJCARO Oc1cc2c(cc1[C@@H](c1ccc(Cl)cc1Cl)[NH+]1CCCC1)OCO2 ZINC000020732154 570924481 /nfs/dbraw/zinc/92/44/81/570924481.db2.gz RBUDZFBOOYUMQV-GOSISDBHSA-N 1 0 366.244 4.613 50 10 FJCARO c1csc([C@H](C[NH2+]Cc2ccc(N3CCCCC3)cc2)N2CCCC2)c1 ZINC000022924721 570953100 /nfs/dbraw/zinc/95/31/00/570953100.db2.gz AIHRIZFNGYXGDS-NRFANRHFSA-N 1 0 369.578 4.665 50 10 FJCARO Cc1cc(C[NH2+]CCc2ccccn2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000024527413 570977070 /nfs/dbraw/zinc/97/70/70/570977070.db2.gz NXZHLTDTOXKSGU-UHFFFAOYSA-N 1 0 373.422 4.840 50 10 FJCARO CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(O)c(C[NH+](C)C)c21 ZINC000068755393 571153549 /nfs/dbraw/zinc/15/35/49/571153549.db2.gz QGTKAAYSMFDDBR-UHFFFAOYSA-N 1 0 356.853 4.562 50 10 FJCARO CC[N@H+](Cc1ccncc1)Cc1c(O)ccc2cc(Br)ccc21 ZINC000006318707 571177578 /nfs/dbraw/zinc/17/75/78/571177578.db2.gz XBBOZKIAAHNROQ-UHFFFAOYSA-N 1 0 371.278 4.725 50 10 FJCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(F)cc2)c1 ZINC000036347659 571248729 /nfs/dbraw/zinc/24/87/29/571248729.db2.gz QOWBQOJZIKWCIV-JOCHJYFZSA-N 1 0 350.437 4.637 50 10 FJCARO Oc1ccccc1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2ccc(Cl)cc2)C1 ZINC000015004932 570828908 /nfs/dbraw/zinc/82/89/08/570828908.db2.gz LUOHCYIGBGDRMZ-KRWDZBQOSA-N 1 0 367.880 4.815 50 10 FJCARO CN(C)c1ccc([C@@H]2[NH2+]Cc3c4c(sc3-n3cccc32)CCCC4)cc1 ZINC000020864995 570926274 /nfs/dbraw/zinc/92/62/74/570926274.db2.gz JGRBNJYXZZPJIL-NRFANRHFSA-N 1 0 363.530 4.676 50 10 FJCARO CCc1cc2c3ccccc3c(=O)oc2c(C[N@H+]2CCCC[C@@H]2CC)c1[O-] ZINC000000943873 209383166 /nfs/dbraw/zinc/38/31/66/209383166.db2.gz RNHXDLGXQCNNDE-INIZCTEOSA-N 1 0 365.473 4.979 50 10 FJCARO Oc1cc2c(cc1[C@H](c1ccc(Cl)c(Cl)c1)[NH+]1CCCC1)OCO2 ZINC000005890799 207121690 /nfs/dbraw/zinc/12/16/90/207121690.db2.gz PALXEUVWNGHGKV-SFHVURJKSA-N 1 0 366.244 4.613 50 10 FJCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(F)c(F)c2)c1 ZINC000036348686 208155808 /nfs/dbraw/zinc/15/58/08/208155808.db2.gz FFVXXWSXQVRLCA-QFIPXVFZSA-N 1 0 368.427 4.776 50 10 FJCARO C[C@H]([NH2+]Cc1ccc(N(C)CCO)cc1)c1ccc(-c2ccccc2)cc1 ZINC000008721125 525444979 /nfs/dbraw/zinc/44/49/79/525444979.db2.gz LYZPYIOYYOTLPF-IBGZPJMESA-N 1 0 360.501 4.633 50 10 FJCARO COc1ccccc1[C@@H](CC[NH2+]Cc1ccc(N(C)C)cc1)c1ccco1 ZINC000002295997 570518399 /nfs/dbraw/zinc/51/83/99/570518399.db2.gz DBNUVWKNEQGXHU-OAQYLSRUSA-N 1 0 364.489 4.666 50 10 FJCARO CCN1c2ccccc2SC1=Cc1cc(C)[n+](C[C@H]2CCCO2)c(C)c1 ZINC000005446885 570657168 /nfs/dbraw/zinc/65/71/68/570657168.db2.gz MTDRWWBLRUDFEX-LJQANCHMSA-N 1 0 367.538 4.894 50 10 FJCARO CCOc1cccc(C[N@@H+]2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)c1O ZINC000012712259 570757689 /nfs/dbraw/zinc/75/76/89/570757689.db2.gz QMHPKDVWTHFUTR-MRXNPFEDSA-N 1 0 373.880 4.539 50 10 FJCARO CCc1nc2ccccc2c(=O)n1N[N+](=Nc1ccccc1)c1ccccc1 ZINC000038189479 571085087 /nfs/dbraw/zinc/08/50/87/571085087.db2.gz VKKQUOREYFVBQS-UHFFFAOYSA-N 1 0 370.436 4.546 50 10 FJCARO C[N@H+](Cc1ccccc1N1CCCCC1)Cc1c(O)ccc2ccncc21 ZINC000012516516 571173776 /nfs/dbraw/zinc/17/37/76/571173776.db2.gz GYNXLZRKXYLSHX-UHFFFAOYSA-N 1 0 361.489 4.563 50 10 FJCARO Cc1ccc([C@@H](c2ccccc2O)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000012537003 571176307 /nfs/dbraw/zinc/17/63/07/571176307.db2.gz UTQLYEYNAJBMGN-DEOSSOPVSA-N 1 0 358.485 4.612 50 10 FJCARO Oc1ccccc1C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000000819461 206834823 /nfs/dbraw/zinc/83/48/23/206834823.db2.gz BEWKCMFWZLJERS-UHFFFAOYSA-N 1 0 373.496 4.540 50 10 FJCARO Cc1c([C@H](C)[NH2+]Cc2cc(Cl)ccc2O)cnn1-c1cccc(F)c1 ZINC000012386990 207368035 /nfs/dbraw/zinc/36/80/35/207368035.db2.gz VSSMZQQKGDUHPV-LBPRGKRZSA-N 1 0 359.832 4.530 50 10 FJCARO CCOc1cccc(C[N@@H+]2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c1O ZINC000012459426 207381167 /nfs/dbraw/zinc/38/11/67/207381167.db2.gz FVLYQEMLFKRDHT-INIZCTEOSA-N 1 0 373.880 4.539 50 10 FJCARO COc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cc(C)ccc2O)cc1 ZINC000036347603 208156502 /nfs/dbraw/zinc/15/65/02/208156502.db2.gz IFIPHHQMRDXSMJ-HSZRJFAPSA-N 1 0 362.473 4.506 50 10 FJCARO CCn1ccc2ccc(-c3c(-c4ccccc4)ncn3[C@H]3CC[NH2+]C3)cc21 ZINC000065527889 221230995 /nfs/dbraw/zinc/23/09/95/221230995.db2.gz QFAFZVGHDMMRDR-FQEVSTJZSA-N 1 0 356.473 4.726 50 10 FJCARO C[C@@H]([NH2+]Cc1ccc(N2CCCCC2)cc1)c1ccc(-n2ccnc2)cc1 ZINC000008345269 132260132 /nfs/dbraw/zinc/26/01/32/132260132.db2.gz SGNKRLMXTUFIHW-LJQANCHMSA-N 1 0 360.505 4.713 50 10 FJCARO COc1ccc(N2CC[NH+](Cc3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000055542943 136126875 /nfs/dbraw/zinc/12/68/75/136126875.db2.gz DIILKHWGBIHPMD-UHFFFAOYSA-N 1 0 358.485 4.684 50 10 FJCARO COc1ccc(OC)c(-c2ccc(O)c(C[NH2+]Cc3ccccc3F)c2)c1 ZINC000299767392 534220816 /nfs/dbraw/zinc/22/08/16/534220816.db2.gz GKRJGHIAKJWSGD-UHFFFAOYSA-N 1 0 367.420 4.505 50 10 FJCARO Cc1oc2ccc(O)c(C[N@@H+]3CCCC[C@H]3C)c2c1C(=O)OCC(C)C ZINC000005182524 570630088 /nfs/dbraw/zinc/63/00/88/570630088.db2.gz KARCTBDZJCECSU-CQSZACIVSA-N 1 0 359.466 4.634 50 10 FJCARO CCOc1cccc(C[N@@H+]2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)c1O ZINC000012459425 570747695 /nfs/dbraw/zinc/74/76/95/570747695.db2.gz FVLYQEMLFKRDHT-MRXNPFEDSA-N 1 0 373.880 4.539 50 10 FJCARO O=[N+]([O-])c1ccc(N2C=C3CCCC4=NN(c5ccccc5)S2=C34)cc1 ZINC000017118457 570868758 /nfs/dbraw/zinc/86/87/58/570868758.db2.gz ORUMAPVSIKWSDF-UHFFFAOYSA-N 1 0 364.430 4.630 50 10 FJCARO CN(C)c1ccc(C[NH2+]CC[C@H](c2ccco2)c2ccc(F)cc2)cc1 ZINC000002410573 571321543 /nfs/dbraw/zinc/32/15/43/571321543.db2.gz IFRIJXPBIJQSSL-NRFANRHFSA-N 1 0 352.453 4.797 50 10 FJCARO Cc1oc2ccc(O)c(C[N@@H+]3CCCC[C@@H]3C)c2c1C(=O)OCC(C)C ZINC000005182522 207085811 /nfs/dbraw/zinc/08/58/11/207085811.db2.gz KARCTBDZJCECSU-AWEZNQCLSA-N 1 0 359.466 4.634 50 10 FJCARO COc1ccc([C@H]2CCC[N@@H+]2Cc2cc(C(C)(C)C)cc(O)c2O)cc1 ZINC000032751669 208039777 /nfs/dbraw/zinc/03/97/77/208039777.db2.gz ULPDZBYRHHOCNA-LJQANCHMSA-N 1 0 355.478 4.741 50 10 FJCARO CC(C)c1ccc2c(c1)[C@H](N1CC[NH+](C)CC1)Cc1cc(F)ccc1S2 ZINC000019801746 220299702 /nfs/dbraw/zinc/29/97/02/220299702.db2.gz GHDSDYSYYYIRMX-HXUWFJFHSA-N 1 0 370.537 4.945 50 10 FJCARO FC(F)(F)Oc1ccc(N2CCC([NH2+]C3CCCCCC3)CC2)cc1 ZINC000095373458 132208867 /nfs/dbraw/zinc/20/88/67/132208867.db2.gz BYPKKQPTIWHTLU-UHFFFAOYSA-N 1 0 356.432 4.866 50 10 FJCARO C[N@H+](Cc1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21)C1CCCCC1 ZINC000000934316 570464110 /nfs/dbraw/zinc/46/41/10/570464110.db2.gz NWYXJTXDLWTYPX-UHFFFAOYSA-N 1 0 363.457 4.930 50 10 FJCARO CC[NH+](CC)Cc1c2c(ccc1[O-])oc(C)c2C(=O)c1ccc(F)cc1 ZINC000005311605 570646925 /nfs/dbraw/zinc/64/69/25/570646925.db2.gz VWTJNRCYGBBABG-UHFFFAOYSA-N 1 0 355.409 4.659 50 10 FJCARO COc1ccc(OC)c(-c2ccc(O)c(C[NH+]3CCCCCCC3)c2)c1 ZINC000012213705 570728208 /nfs/dbraw/zinc/72/82/08/570728208.db2.gz PHINHKMJFLDNBT-UHFFFAOYSA-N 1 0 355.478 4.843 50 10 FJCARO Oc1ccccc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccccc1Cl ZINC000036347409 571248568 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COc1cc(C[N@H+](C)Cc2c(O)ccc3ccccc32)ccc1OC(F)F ZINC000016354554 220183763 /nfs/dbraw/zinc/18/37/63/220183763.db2.gz GCQQJBAAIYLBQH-UHFFFAOYSA-N 1 0 373.399 4.787 50 10 FJCARO CCOc1ccc2[nH+]c3cc(NCc4ccc(OC)cc4)ccc3c(N)c2c1 ZINC000004834402 207052720 /nfs/dbraw/zinc/05/27/20/207052720.db2.gz MBYJRMQOVNDORI-UHFFFAOYSA-N 1 0 373.456 4.990 50 10 FJCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(F)c(F)c2)c1 ZINC000036348688 208155651 /nfs/dbraw/zinc/15/56/51/208155651.db2.gz FFVXXWSXQVRLCA-JOCHJYFZSA-N 1 0 368.427 4.776 50 10 FJCARO CCSc1ccc2c(c1)[C@@H]([NH+]1CCN(C)CC1)Cc1ccccc1S2 ZINC000022862155 570695638 /nfs/dbraw/zinc/69/56/38/570695638.db2.gz VYXXGHOLHGJJSI-IBGZPJMESA-N 1 0 370.587 4.794 50 10 FJCARO CCOc1cccc(C[N@@H+]2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c1O ZINC000012712264 570757846 /nfs/dbraw/zinc/75/78/46/570757846.db2.gz QMHPKDVWTHFUTR-INIZCTEOSA-N 1 0 373.880 4.539 50 10 FJCARO c1coc([C@H](C[NH2+]Cc2ccc(N3CCCCC3)cc2)N2CCCCC2)c1 ZINC000022921827 570952791 /nfs/dbraw/zinc/95/27/91/570952791.db2.gz SHZKTWVPLDALAU-QFIPXVFZSA-N 1 0 367.537 4.587 50 10 FJCARO Oc1ccc(-c2cccnc2)cc1C[NH2+]Cc1ccc(C(F)(F)F)cc1 ZINC000299764670 571194355 /nfs/dbraw/zinc/19/43/55/571194355.db2.gz BWLZIIGDVWGWRK-UHFFFAOYSA-N 1 0 358.363 4.763 50 10 FJCARO COc1ccc(CC[N@H+](C)Cc2cc(C(C)C)c(C)cc2O)cc1OC ZINC000003351737 571348153 /nfs/dbraw/zinc/34/81/53/571348153.db2.gz PEXBTCOUWFZDKL-UHFFFAOYSA-N 1 0 357.494 4.516 50 10 FJCARO Cc1ccc[n+](S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1 ZINC000004103656 571355325 /nfs/dbraw/zinc/35/53/25/571355325.db2.gz TZSUTSAWSULYKY-UHFFFAOYSA-N 1 0 360.543 4.890 50 10 FJCARO Oc1cc2c(cc1C[N@@H+]1CCC[C@H](c3nc4ccccc4s3)C1)CCC2 ZINC000007977101 571357968 /nfs/dbraw/zinc/35/79/68/571357968.db2.gz RBNXKWNUJIIZMV-KRWDZBQOSA-N 1 0 364.514 4.870 50 10 FJCARO Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1Cc1cccnc1 ZINC000009086997 207257512 /nfs/dbraw/zinc/25/75/12/207257512.db2.gz LMXPCDHZOAOWLG-UHFFFAOYSA-N 1 0 360.506 4.828 50 10 FJCARO Cc1ccc2c(c1)C[N@@H+](Cc1ccccc1O)C[C@@H](c1ccsc1)O2 ZINC000019744435 220291635 /nfs/dbraw/zinc/29/16/35/220291635.db2.gz ACLXGULCGUSSCZ-NRFANRHFSA-N 1 0 351.471 4.898 50 10 FJCARO C[NH+]1CCN(C2=Cc3ccccc3Sc3cc(F)c(Cl)cc32)CC1 ZINC000019802391 220298582 /nfs/dbraw/zinc/29/85/82/220298582.db2.gz IJPYWKZIRIFQGO-UHFFFAOYSA-N 1 0 360.885 4.689 50 10 FJCARO Oc1ccc(Br)cc1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000012376252 568647219 /nfs/dbraw/zinc/64/72/19/568647219.db2.gz RMJQNRBEPZTQOG-UHFFFAOYSA-N 1 0 360.295 4.609 50 10 FJCARO CCN(CC)c1ccc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000004980680 570615745 /nfs/dbraw/zinc/61/57/45/570615745.db2.gz DXZDUMHXLVHLPE-UHFFFAOYSA-N 1 0 357.929 4.508 50 10 FJCARO CCSc1ccc2c(c1)[C@H]([NH+]1CCN(C)CC1)Cc1ccccc1S2 ZINC000022862153 570695574 /nfs/dbraw/zinc/69/55/74/570695574.db2.gz VYXXGHOLHGJJSI-LJQANCHMSA-N 1 0 370.587 4.794 50 10 FJCARO O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000012755606 570759903 /nfs/dbraw/zinc/75/99/03/570759903.db2.gz FRZPVUVHBAIXLY-INIZCTEOSA-N 1 0 363.379 4.506 50 10 FJCARO Oc1cc2c(cc1[C@@H](c1ccc(Cl)c(Cl)c1)[NH+]1CCCC1)OCO2 ZINC000005890823 207121719 /nfs/dbraw/zinc/12/17/19/207121719.db2.gz PALXEUVWNGHGKV-GOSISDBHSA-N 1 0 366.244 4.613 50 10 FJCARO Oc1ccc2oc3c(c2c1C[N@@H+]1CCC[C@@H](C(F)(F)F)C1)CCCC3 ZINC000060741662 221132828 /nfs/dbraw/zinc/13/28/28/221132828.db2.gz PDJZCQXDMZWMHD-GFCCVEGCSA-N 1 0 353.384 4.792 50 10 FJCARO CCOc1ccc2[nH+]c3cc(NC(=O)Cc4ccccc4)ccc3c(N)c2c1 ZINC000005475867 570661068 /nfs/dbraw/zinc/66/10/68/570661068.db2.gz VARNESCJIXWHFR-UHFFFAOYSA-N 1 0 371.440 4.550 50 10 FJCARO COc1cccc(O)c1C[N@@H+]1CCC[C@H](Nc2ccc(C(C)C)cc2)C1 ZINC000012449105 570747101 /nfs/dbraw/zinc/74/71/01/570747101.db2.gz ZNLYEXLTPRCWOZ-IBGZPJMESA-N 1 0 354.494 4.601 50 10 FJCARO Oc1ccccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2ccc(Cl)cc2)C1 ZINC000015004930 570828897 /nfs/dbraw/zinc/82/88/97/570828897.db2.gz LUOHCYIGBGDRMZ-QGZVFWFLSA-N 1 0 367.880 4.815 50 10 FJCARO Oc1ccc2oc3c(c2c1C[N@@H+]1CCC[C@H](C(F)(F)F)C1)CCCC3 ZINC000084445781 571086295 /nfs/dbraw/zinc/08/62/95/571086295.db2.gz PDJZCQXDMZWMHD-LBPRGKRZSA-N 1 0 353.384 4.792 50 10 FJCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(F)cc2)c1 ZINC000036347658 571248689 /nfs/dbraw/zinc/24/86/89/571248689.db2.gz QOWBQOJZIKWCIV-QFIPXVFZSA-N 1 0 350.437 4.637 50 10 FJCARO CN(C)c1ccc(C[NH2+]CC[C@@]2(c3ccccc3)CCOC(C)(C)C2)cc1 ZINC000003999287 571353752 /nfs/dbraw/zinc/35/37/52/571353752.db2.gz WMBFSYYWMFHWBX-XMMPIXPASA-N 1 0 366.549 4.759 50 10 FJCARO COc1cccc(C[N@H+](C)Cc2cc(Cl)c3ccccc3c2O)c1OC ZINC000013074018 220056489 /nfs/dbraw/zinc/05/64/89/220056489.db2.gz YZMJACLWJMREHT-UHFFFAOYSA-N 1 0 371.864 4.848 50 10 FJCARO CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccccc2O)(c2ccc(F)cc2)CCO1 ZINC000004166394 207005279 /nfs/dbraw/zinc/00/52/79/207005279.db2.gz GNRUCBIEUBRFDK-PKTZIBPZSA-N 1 0 371.496 4.928 50 10 FJCARO CCN1C=CSC1=Cc1cc(C)c2cc(OC)c3ccccc3c2[n+]1C ZINC000020070220 220311879 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CSc1ccc2c(c1)[C@H](N1CC[NH+](C)CC1)Cc1ccc(F)cc1S2 ZINC000019802239 220298956 /nfs/dbraw/zinc/29/89/56/220298956.db2.gz WXERULFFOFICFF-GOSISDBHSA-N 1 0 374.550 4.543 50 10 FJCARO COc1ccc(C[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)c(O)c1 ZINC000020599128 220335007 /nfs/dbraw/zinc/33/50/07/220335007.db2.gz FWXKBOGPMYEWTP-HSZRJFAPSA-N 1 0 361.441 4.537 50 10 FJCARO Oc1ccc2ccccc2c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000019633155 570896201 /nfs/dbraw/zinc/89/62/01/570896201.db2.gz ZGPGDESXGVOIKM-UHFFFAOYSA-N 1 0 352.865 4.521 50 10 FJCARO Cc1ccc(Cl)cc1N1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000025460785 570996513 /nfs/dbraw/zinc/99/65/13/570996513.db2.gz VVKAHTZKCKBBEJ-UHFFFAOYSA-N 1 0 366.892 4.829 50 10 FJCARO