smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(Cl)cc21 ZINC000001731584 536353765 /nfs/dbraw/zinc/35/37/65/536353765.db2.gz SNXMQJGTZHNPCN-MRXNPFEDSA-N 1 1 358.938 5.817 10 0 FKAEMO CCCc1[nH+]c2ccc(Br)cn2c1Nc1c(C)cccc1C ZINC000004155362 571356224 /nfs/dbraw/zinc/35/62/24/571356224.db2.gz ZKBYDSMKMFQNPL-UHFFFAOYSA-N 1 1 358.283 5.410 10 0 FKAEMO Cc1cccc(C)c1Nc1c([C@@H](C)c2ccccc2)[nH+]c2cccc(C)n21 ZINC000004630013 207034409 /nfs/dbraw/zinc/03/44/09/207034409.db2.gz LGYUIMKVUSSYSF-IBGZPJMESA-N 1 1 355.485 6.155 10 0 FKAEMO Cc1cccc(C)c1Nc1c([C@H](C)c2ccccc2)[nH+]c2cccc(C)n21 ZINC000004630014 207033666 /nfs/dbraw/zinc/03/36/66/207033666.db2.gz LGYUIMKVUSSYSF-LJQANCHMSA-N 1 1 355.485 6.155 10 0 FKAEMO CCOc1ccc(-c2[nH+]c3ccc(Cl)cn3c2NC2CCCCC2)cc1 ZINC000004755264 571231968 /nfs/dbraw/zinc/23/19/68/571231968.db2.gz MZYNBHUYUONWIX-UHFFFAOYSA-N 1 1 369.896 5.798 10 0 FKAEMO Clc1ccc2[nH+]c3c(c(Nc4n[nH]cc4-c4ccccc4)c2c1)CCC3 ZINC000004905593 570557757 /nfs/dbraw/zinc/55/77/57/570557757.db2.gz UDBGBLIOIICMCB-UHFFFAOYSA-N 1 1 360.848 5.511 10 0 FKAEMO CCCCC[C@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](C)CC1 ZINC000005551224 204214538 /nfs/dbraw/zinc/21/45/38/204214538.db2.gz HOQSLFZFFMMYMC-DLBZAZTESA-N 1 1 371.565 5.972 10 0 FKAEMO CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](C)CC1 ZINC000005551251 204214338 /nfs/dbraw/zinc/21/43/38/204214338.db2.gz HOQSLFZFFMMYMC-IRXDYDNUSA-N 1 1 371.565 5.972 10 0 FKAEMO CC[C@@H](C)[N@H+](C[C@H](O)c1cccn1Cc1ccccc1Cl)[C@@H](C)CC ZINC000005599001 207107504 /nfs/dbraw/zinc/10/75/04/207107504.db2.gz ZILPIBYANAFGMS-FVJLSDCUSA-N 1 1 362.945 5.122 10 0 in-man FKAEMO CCCC[C@@H](CC)C[N@H+](C[C@@H](CC)CCCC)Cn1nnc2ccccc21 ZINC000005821756 204227532 /nfs/dbraw/zinc/22/75/32/204227532.db2.gz OKQVTLCUHATGDD-OYRHEFFESA-N 1 1 372.601 6.124 10 0 FKAEMO CC(C)=CC[N@@H+]1Cc2cccc3nc(Sc4ccccc4)n(c32)C[C@H]1C ZINC000005890376 207121376 /nfs/dbraw/zinc/12/13/76/207121376.db2.gz ZBJVYFQKNIPWPO-QGZVFWFLSA-N 1 1 363.530 5.358 10 0 FKAEMO CC(C)=CC[N@H+]1Cc2cccc3nc(Sc4ccccc4)n(c32)C[C@H]1C ZINC000005890376 207121370 /nfs/dbraw/zinc/12/13/70/207121370.db2.gz ZBJVYFQKNIPWPO-QGZVFWFLSA-N 1 1 363.530 5.358 10 0 FKAEMO CC(C)=CC[N@@H+]1Cc2cccc3nc(Sc4ccccc4)n(c32)C[C@@H]1C ZINC000005890738 207122183 /nfs/dbraw/zinc/12/21/83/207122183.db2.gz ZBJVYFQKNIPWPO-KRWDZBQOSA-N 1 1 363.530 5.358 10 0 FKAEMO CC(C)=CC[N@H+]1Cc2cccc3nc(Sc4ccccc4)n(c32)C[C@@H]1C ZINC000005890738 207122178 /nfs/dbraw/zinc/12/21/78/207122178.db2.gz ZBJVYFQKNIPWPO-KRWDZBQOSA-N 1 1 363.530 5.358 10 0 FKAEMO Clc1cccc(Cl)c1OCCC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000006719322 204262397 /nfs/dbraw/zinc/26/23/97/204262397.db2.gz HEVDIZXZUJELDS-GOSISDBHSA-N 1 1 365.304 5.385 10 0 FKAEMO CCc1c(C)sc2c1CC[N@@H+](Cc1cccc(F)c1)[C@@H]2c1ccccc1 ZINC000008609016 207239269 /nfs/dbraw/zinc/23/92/69/207239269.db2.gz KMGQLIFPFJQGFK-JOCHJYFZSA-N 1 1 365.517 5.906 10 0 FKAEMO CCc1c(C)sc2c1CC[N@@H+](Cc1cccc(F)c1)[C@H]2c1ccccc1 ZINC000008609017 204336900 /nfs/dbraw/zinc/33/69/00/204336900.db2.gz KMGQLIFPFJQGFK-QFIPXVFZSA-N 1 1 365.517 5.906 10 0 FKAEMO FC(F)(F)c1cccc(-c2c[nH]nc2[C@@H]2CCC[N@H+](C3CCCC3)C2)c1 ZINC000012099417 570718207 /nfs/dbraw/zinc/71/82/07/570718207.db2.gz MLDULPJYWRJOFG-OAHLLOKOSA-N 1 1 363.427 5.218 10 0 FKAEMO FC(F)(F)c1cccc(-c2c[nH]nc2[C@H]2CCC[N@H+](C3CCCC3)C2)c1 ZINC000012099418 570717951 /nfs/dbraw/zinc/71/79/51/570717951.db2.gz MLDULPJYWRJOFG-HNNXBMFYSA-N 1 1 363.427 5.218 10 0 FKAEMO CC1=C(CC[N@H+]2CCC[C@@H](CCC(=O)N3CCCC3)C2)C(C)(C)CCC1 ZINC000012577789 220009407 /nfs/dbraw/zinc/00/94/07/220009407.db2.gz OXMKAORZBZPVPH-FQEVSTJZSA-N 1 1 360.586 5.018 10 0 FKAEMO COCC[C@H]1CCCC[N@H+]1Cc1nc(-c2ccc3ccccc3c2)oc1C ZINC000012593889 220011474 /nfs/dbraw/zinc/01/14/74/220011474.db2.gz KCIBDPHAAZMCAW-OAQYLSRUSA-N 1 1 364.489 5.194 10 0 FKAEMO COc1cc(C)c(-c2nc(C[N@@H+](C)Cc3sccc3C)c(C)o2)cc1C ZINC000012710623 220019446 /nfs/dbraw/zinc/01/94/46/220019446.db2.gz QGXXHBKXUDOYMZ-UHFFFAOYSA-N 1 1 370.518 5.277 10 0 FKAEMO COc1cc(C)c(-c2nc(C[N@H+](C)Cc3sccc3C)c(C)o2)cc1C ZINC000012710623 220019444 /nfs/dbraw/zinc/01/94/44/220019444.db2.gz QGXXHBKXUDOYMZ-UHFFFAOYSA-N 1 1 370.518 5.277 10 0 FKAEMO COc1cc2c(Cc3ccc(Cl)cc3)c[nH+]c(C(C)C)c2cc1OC ZINC000013232533 220062400 /nfs/dbraw/zinc/06/24/00/220062400.db2.gz GODDZZSCRYOPAF-UHFFFAOYSA-N 1 1 355.865 5.620 10 0 FKAEMO Cc1oc(-c2ccccc2C)nc1C[N@H+]1CCC[C@H]1c1ccc(F)cc1 ZINC000013593560 220077132 /nfs/dbraw/zinc/07/71/32/220077132.db2.gz MQVUAVFNLAIJCT-NRFANRHFSA-N 1 1 350.437 5.435 10 0 FKAEMO Cc1oc(-c2ccccc2C)nc1C[N@@H+]1CCC[C@H]1c1ccc(F)cc1 ZINC000013593560 220077130 /nfs/dbraw/zinc/07/71/30/220077130.db2.gz MQVUAVFNLAIJCT-NRFANRHFSA-N 1 1 350.437 5.435 10 0 FKAEMO C[C@H]1C[N@@H+](CCc2cccc3ccccc32)CC[C@@]1(C)c1cccc(O)c1 ZINC000013833000 220096973 /nfs/dbraw/zinc/09/69/73/220096973.db2.gz KPIXEAVPOJWMOY-UQBPGWFLSA-N 1 1 359.513 5.388 10 0 FKAEMO Cc1ccc(C[N@@H+](Cc2cn(C)c3ccc(F)cc23)Cc2ccncc2)cc1 ZINC000013989365 220100352 /nfs/dbraw/zinc/10/03/52/220100352.db2.gz LAPGQIMHJHRUOP-UHFFFAOYSA-N 1 1 373.475 5.223 10 0 FKAEMO COc1cc(-c2nc(C[N@@H+](C)[C@@H](C)c3cccs3)c(C)o2)ccc1F ZINC000014962336 211108478 /nfs/dbraw/zinc/10/84/78/211108478.db2.gz SLFHNCMGCKCDCL-LBPRGKRZSA-N 1 1 360.454 5.052 10 0 FKAEMO COc1cc(-c2nc(C[N@H+](C)[C@@H](C)c3cccs3)c(C)o2)ccc1F ZINC000014962336 211108473 /nfs/dbraw/zinc/10/84/73/211108473.db2.gz SLFHNCMGCKCDCL-LBPRGKRZSA-N 1 1 360.454 5.052 10 0 FKAEMO Clc1ccccc1-c1cncnc1[C@@H]1CCC[N@@H+](Cc2ccsc2)C1 ZINC000015005659 220140177 /nfs/dbraw/zinc/14/01/77/220140177.db2.gz XPZMQVUOGIBHPF-MRXNPFEDSA-N 1 1 369.921 5.238 10 0 FKAEMO Clc1ccccc1-c1cncnc1[C@H]1CCC[N@@H+](Cc2ccsc2)C1 ZINC000015005661 211112958 /nfs/dbraw/zinc/11/29/58/211112958.db2.gz XPZMQVUOGIBHPF-INIZCTEOSA-N 1 1 369.921 5.238 10 0 FKAEMO CCOc1ccccc1-c1nc(C[N@@H+](C)Cc2ccc(CC)cc2)c(C)o1 ZINC000015061875 220142840 /nfs/dbraw/zinc/14/28/40/220142840.db2.gz ZANDZSFALHUWCO-UHFFFAOYSA-N 1 1 364.489 5.243 10 0 FKAEMO CCOc1ccccc1-c1nc(C[N@H+](C)Cc2ccc(CC)cc2)c(C)o1 ZINC000015061875 220142839 /nfs/dbraw/zinc/14/28/39/220142839.db2.gz ZANDZSFALHUWCO-UHFFFAOYSA-N 1 1 364.489 5.243 10 0 FKAEMO COc1ccc([C@@H](C)[N@@H+](C)Cc2nc(-c3ccc(F)cc3F)oc2C)cc1 ZINC000015075009 211119351 /nfs/dbraw/zinc/11/93/51/211119351.db2.gz KPFAESIZDGXLLN-CYBMUJFWSA-N 1 1 372.415 5.130 10 0 FKAEMO COc1ccc([C@@H](C)[N@H+](C)Cc2nc(-c3ccc(F)cc3F)oc2C)cc1 ZINC000015075009 211119347 /nfs/dbraw/zinc/11/93/47/211119347.db2.gz KPFAESIZDGXLLN-CYBMUJFWSA-N 1 1 372.415 5.130 10 0 FKAEMO Cc1ccc(C[N@H+](Cc2cc(=O)c3c(C)cc(C)cc3[nH]2)CC(C)C)cc1 ZINC000015862311 571138521 /nfs/dbraw/zinc/13/85/21/571138521.db2.gz HGFCOZNEXPYPBM-UHFFFAOYSA-N 1 1 362.517 5.112 10 0 FKAEMO Cc1cccc(C[N@H+]2CCc3c4c(sc3[C@@H]2c2ccccc2)CCCC4)c1 ZINC000015864821 211148349 /nfs/dbraw/zinc/14/83/49/211148349.db2.gz XFGRLHZROGGQER-DEOSSOPVSA-N 1 1 373.565 6.083 10 0 FKAEMO Cc1cccc(C[N@H+]2CCc3c4c(sc3[C@H]2c2ccccc2)CCCC4)c1 ZINC000015864822 211146968 /nfs/dbraw/zinc/14/69/68/211146968.db2.gz XFGRLHZROGGQER-XMMPIXPASA-N 1 1 373.565 6.083 10 0 FKAEMO CCc1c(C)sc2c1CC[N@@H+](Cc1cccc(C)c1)[C@H]2c1ccccc1 ZINC000015864868 220169733 /nfs/dbraw/zinc/16/97/33/220169733.db2.gz ZNVFPARBQFRQKF-QHCPKHFHSA-N 1 1 361.554 6.075 10 0 FKAEMO COc1ccc([C@@H](C)[N@@H+](C)Cc2c3cccnc3[nH]c2C(C)(C)C)cc1 ZINC000019458710 220262068 /nfs/dbraw/zinc/26/20/68/220262068.db2.gz BHYDHNBZSSDJBQ-OAHLLOKOSA-N 1 1 351.494 5.062 10 0 FKAEMO Cc1oc(-c2cccc(F)c2F)nc1C[N@H+]1CCC[C@@H](c2ccccc2)C1 ZINC000019743276 220292212 /nfs/dbraw/zinc/29/22/12/220292212.db2.gz RYHSBJNSIFNWML-QGZVFWFLSA-N 1 1 368.427 5.308 10 0 FKAEMO Cc1oc(-c2cccc(F)c2F)nc1C[N@H+]1CCC[C@H](c2ccccc2)C1 ZINC000019743278 207707578 /nfs/dbraw/zinc/70/75/78/207707578.db2.gz RYHSBJNSIFNWML-KRWDZBQOSA-N 1 1 368.427 5.308 10 0 FKAEMO Clc1cccc([C@@H]([NH2+]C2CCCC2)c2nnc(-c3ccccc3)o2)c1 ZINC000020852543 220343078 /nfs/dbraw/zinc/34/30/78/220343078.db2.gz QXNFZVFXWSRRLZ-GOSISDBHSA-N 1 1 353.853 5.012 10 0 FKAEMO Clc1cccc([C@H]([NH2+]C2CCCC2)c2nnc(-c3ccccc3)o2)c1 ZINC000020852547 220343354 /nfs/dbraw/zinc/34/33/54/220343354.db2.gz QXNFZVFXWSRRLZ-SFHVURJKSA-N 1 1 353.853 5.012 10 0 FKAEMO Clc1ccc(C[N@H+]2CC=C(c3nc4cc(Cl)ccc4o3)CC2)cc1 ZINC000026285209 210182171 /nfs/dbraw/zinc/18/21/71/210182171.db2.gz OETFULLTUNJRQW-UHFFFAOYSA-N 1 1 359.256 5.424 10 0 FKAEMO Clc1ccc(C[N@@H+]2CC=C(c3nc4cc(Cl)ccc4o3)CC2)cc1 ZINC000026285209 210182176 /nfs/dbraw/zinc/18/21/76/210182176.db2.gz OETFULLTUNJRQW-UHFFFAOYSA-N 1 1 359.256 5.424 10 0 FKAEMO c1ccc(C(CC[N@H+]2CCc3cc4c(cc3C2)CCC4)c2ccccc2)cc1 ZINC000033852092 208101409 /nfs/dbraw/zinc/10/14/09/208101409.db2.gz WAXWGVSIEIYNEJ-UHFFFAOYSA-N 1 1 367.536 5.756 10 0 FKAEMO Fc1ccccc1O[C@@H](CC[N@H+]1CCc2ccccc2C1)c1cccs1 ZINC000034726874 570550066 /nfs/dbraw/zinc/55/00/66/570550066.db2.gz ATRMFGSWQPSIRA-NRFANRHFSA-N 1 1 367.489 5.456 10 0 FKAEMO C[NH2+][C@H](c1cc(Cl)sc1Cl)c1cc(Br)ccc1F ZINC000035502149 204992396 /nfs/dbraw/zinc/99/23/96/204992396.db2.gz ASMHJINGVGDWAO-NSHDSACASA-N 1 1 369.086 5.265 10 0 FKAEMO C[NH2+][C@@H](c1cc(Cl)sc1Cl)c1cc(Br)ccc1F ZINC000035502150 208126366 /nfs/dbraw/zinc/12/63/66/208126366.db2.gz ASMHJINGVGDWAO-LLVKDONJSA-N 1 1 369.086 5.265 10 0 FKAEMO C[NH2+][C@H](c1cc(Cl)sc1Cl)c1ccccc1Br ZINC000035502320 211638892 /nfs/dbraw/zinc/63/88/92/211638892.db2.gz FXBCUATZUYDCPJ-NSHDSACASA-N 1 1 351.096 5.126 10 0 FKAEMO C[NH2+][C@H](c1cc(Cl)sc1Cl)c1ccc(F)cc1Br ZINC000035502346 208125979 /nfs/dbraw/zinc/12/59/79/208125979.db2.gz MGROOTKRWJEFIN-NSHDSACASA-N 1 1 369.086 5.265 10 0 FKAEMO CC[NH2+][C@H](c1ccc(Br)s1)c1cc(Cl)sc1Cl ZINC000035559245 208130776 /nfs/dbraw/zinc/13/07/76/208130776.db2.gz NPEGWIZYXRFSTM-JTQLQIEISA-N 1 1 371.152 5.578 10 0 FKAEMO CC[NH2+][C@@H](c1cc(Cl)sc1Cl)c1ccc(Cl)c(Cl)c1 ZINC000035559669 207212353 /nfs/dbraw/zinc/21/23/53/207212353.db2.gz DPJNFYBCXQJVML-GFCCVEGCSA-N 1 1 355.117 6.061 10 0 FKAEMO CC[NH2+][C@H](c1cc(Cl)sc1Cl)c1cc(Cl)cc(Cl)c1 ZINC000035559825 207211130 /nfs/dbraw/zinc/21/11/30/207211130.db2.gz QTSAFXHSMSXXED-LBPRGKRZSA-N 1 1 355.117 6.061 10 0 FKAEMO CC[NH2+][C@@H](c1cc(Cl)sc1Cl)c1cc(Cl)cc(Cl)c1 ZINC000035559828 204311950 /nfs/dbraw/zinc/31/19/50/204311950.db2.gz QTSAFXHSMSXXED-GFCCVEGCSA-N 1 1 355.117 6.061 10 0 FKAEMO CCOc1ccccc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccc(F)cc1 ZINC000036347642 571248715 /nfs/dbraw/zinc/24/87/15/571248715.db2.gz DBTZHYOINPSRIG-QHCPKHFHSA-N 1 1 364.464 5.021 10 0 FKAEMO CCOc1ccccc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccc(F)cc1 ZINC000036347642 571248714 /nfs/dbraw/zinc/24/87/14/571248714.db2.gz DBTZHYOINPSRIG-QHCPKHFHSA-N 1 1 364.464 5.021 10 0 FKAEMO CCOc1ccccc1C[N@H+]1CCCn2cccc2[C@H]1c1ccc(F)cc1 ZINC000036347643 571248787 /nfs/dbraw/zinc/24/87/87/571248787.db2.gz DBTZHYOINPSRIG-HSZRJFAPSA-N 1 1 364.464 5.021 10 0 FKAEMO CCOc1ccccc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccc(F)cc1 ZINC000036347643 571248786 /nfs/dbraw/zinc/24/87/86/571248786.db2.gz DBTZHYOINPSRIG-HSZRJFAPSA-N 1 1 364.464 5.021 10 0 FKAEMO Cc1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccc(C(C)(C)C)cc2)c1 ZINC000036348383 571248885 /nfs/dbraw/zinc/24/88/85/571248885.db2.gz WILCQZRRBMDGSL-RUZDIDTESA-N 1 1 372.556 6.089 10 0 FKAEMO Cc1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccc(C(C)(C)C)cc2)c1 ZINC000036348384 208155317 /nfs/dbraw/zinc/15/53/17/208155317.db2.gz WILCQZRRBMDGSL-VWLOTQADSA-N 1 1 372.556 6.089 10 0 FKAEMO FC(F)(F)c1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccco2)cc1 ZINC000037522415 208181242 /nfs/dbraw/zinc/18/12/42/208181242.db2.gz LLIJMPZOURKIKY-LJQANCHMSA-N 1 1 360.379 5.095 10 0 FKAEMO FC(F)(F)c1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccco2)cc1 ZINC000037522415 208181235 /nfs/dbraw/zinc/18/12/35/208181235.db2.gz LLIJMPZOURKIKY-LJQANCHMSA-N 1 1 360.379 5.095 10 0 FKAEMO Cc1cc([NH+]2CCCC2)ccc1N[C@H](C)c1ccc(Br)s1 ZINC000038002552 211344002 /nfs/dbraw/zinc/34/40/02/211344002.db2.gz YPBMYQSDJUMWSE-CYBMUJFWSA-N 1 1 365.340 5.592 10 0 FKAEMO C[C@H]([NH2+]Cc1cc(F)ccc1Br)c1ccc(F)c(Cl)c1 ZINC000038039051 211365797 /nfs/dbraw/zinc/36/57/97/211365797.db2.gz YTXIPJDOGRCCQN-VIFPVBQESA-N 1 1 360.629 5.232 10 0 FKAEMO Cc1cc(Nc2ccc(Cl)cc2Cl)c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000040570838 205072762 /nfs/dbraw/zinc/07/27/62/205072762.db2.gz SEUDSGQWOJVGJM-UHFFFAOYSA-N 1 1 371.189 6.612 10 0 FKAEMO Cc1cc(Nc2cccc3ccccc32)c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000040570847 208256014 /nfs/dbraw/zinc/25/60/14/208256014.db2.gz JFXUHPSKZODIFF-UHFFFAOYSA-N 1 1 352.359 6.459 10 0 FKAEMO CCN(c1ccc(Cl)cc1)c1cc(C)[nH+]c2cc(C(F)(F)F)ccc21 ZINC000040570849 211748604 /nfs/dbraw/zinc/74/86/04/211748604.db2.gz RPCOMISHNMBXHD-UHFFFAOYSA-N 1 1 364.798 6.373 10 0 FKAEMO Cc1cc(Nc2ccccc2C(F)(F)F)c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000040570867 205072933 /nfs/dbraw/zinc/07/29/33/205072933.db2.gz VZEQVCLXUBHRPB-UHFFFAOYSA-N 1 1 370.296 6.324 10 0 FKAEMO Cc1cc(Nc2ccc3c(c2)OCCO3)c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000040570893 205072752 /nfs/dbraw/zinc/07/27/52/205072752.db2.gz OJLRIKPKZRHCSF-UHFFFAOYSA-N 1 1 360.335 5.077 10 0 FKAEMO CCCCc1ccc(Nc2cc(C)[nH+]c3cc(C(F)(F)F)ccc23)cc1 ZINC000040570896 211748614 /nfs/dbraw/zinc/74/86/14/211748614.db2.gz XLZLWIQKCYLESO-UHFFFAOYSA-N 1 1 358.407 6.648 10 0 FKAEMO Cc1cc(Nc2ccc(Cl)c(Cl)c2)c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000040570908 208256282 /nfs/dbraw/zinc/25/62/82/208256282.db2.gz VPRGQTBLCCXNJK-UHFFFAOYSA-N 1 1 371.189 6.612 10 0 FKAEMO Cc1cc(Nc2cc(Cl)ccc2Cl)c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000040570910 208257034 /nfs/dbraw/zinc/25/70/34/208257034.db2.gz RWXLPJONAJTUSZ-UHFFFAOYSA-N 1 1 371.189 6.612 10 0 FKAEMO CCOC(=O)c1ccccc1Nc1cc(C)[nH+]c2cc(C(F)(F)F)ccc12 ZINC000040570919 208256212 /nfs/dbraw/zinc/25/62/12/208256212.db2.gz YDQJXDKQNXHHSA-UHFFFAOYSA-N 1 1 374.362 5.482 10 0 FKAEMO CCCCN(c1ccccc1)c1cc(C)[nH+]c2cc(C(F)(F)F)ccc21 ZINC000040570954 208256264 /nfs/dbraw/zinc/25/62/64/208256264.db2.gz WYPUZHSYUQODTG-UHFFFAOYSA-N 1 1 358.407 6.500 10 0 FKAEMO FC(F)(F)c1ccc2[nH+]ccc(Nc3cccc(Br)c3)c2c1 ZINC000041054647 208281324 /nfs/dbraw/zinc/28/13/24/208281324.db2.gz HKBPVFQSSYLKEX-UHFFFAOYSA-N 1 1 367.168 5.760 10 0 FKAEMO FC(F)(F)c1ccc2[nH+]ccc(Nc3ccccc3C(F)(F)F)c2c1 ZINC000041054692 205087542 /nfs/dbraw/zinc/08/75/42/205087542.db2.gz XYOJDLFVVUIRFK-UHFFFAOYSA-N 1 1 356.269 6.016 10 0 FKAEMO FC(F)(F)c1ccc2[nH+]ccc(Nc3ccccc3Br)c2c1 ZINC000041054712 205087509 /nfs/dbraw/zinc/08/75/09/205087509.db2.gz XEKONCJTERHUJF-UHFFFAOYSA-N 1 1 367.168 5.760 10 0 FKAEMO C[C@@H]([NH2+][C@@H](C)c1ccco1)c1ccc(Br)cc1Br ZINC000042307011 205096340 /nfs/dbraw/zinc/09/63/40/205096340.db2.gz QMYZTCJYSMOSJX-ZJUUUORDSA-N 1 1 373.088 5.216 10 0 FKAEMO C[C@@H]([NH2+][C@@H](C)c1ccc(Br)cc1Br)c1ccco1 ZINC000042307014 205096393 /nfs/dbraw/zinc/09/63/93/205096393.db2.gz QMYZTCJYSMOSJX-VHSXEESVSA-N 1 1 373.088 5.216 10 0 FKAEMO Cc1ccc(C[N@@H+](Cc2ccncc2)Cc2ccc3ccccc3n2)s1 ZINC000055243168 205211417 /nfs/dbraw/zinc/21/14/17/205211417.db2.gz QZXIXFXTHWMEHW-UHFFFAOYSA-N 1 1 359.498 5.202 10 0 FKAEMO Cc1ccc(C[N@H+](Cc2ccncc2)Cc2ccc3ccccc3n2)s1 ZINC000055243168 205211412 /nfs/dbraw/zinc/21/14/12/205211412.db2.gz QZXIXFXTHWMEHW-UHFFFAOYSA-N 1 1 359.498 5.202 10 0 FKAEMO COc1ccc2c(c1Oc1ccccc1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](C)CC3 ZINC000059606293 205282040 /nfs/dbraw/zinc/28/20/40/205282040.db2.gz FGMSEQUOXWPSMD-DCLXLUIPSA-N 1 1 363.501 5.176 10 0 in-vitro FKAEMO c1ccc(C[N@@H+]2CCC3(CN(Cc4ccc(-c5ccccc5)cc4)C3)C2)cc1 ZINC000063526896 221141380 /nfs/dbraw/zinc/14/13/80/221141380.db2.gz OSBWAVSRYUEJDP-UHFFFAOYSA-N 1 1 368.524 5.062 10 0 FKAEMO COC(=O)CC1=CC(SCc2ccccc2Cl)=[NH+]c2ccccc2N1 ZINC000064661258 571238357 /nfs/dbraw/zinc/23/83/57/571238357.db2.gz OIDPKFQRZDJTIK-UHFFFAOYSA-N 1 1 372.877 5.176 10 0 FKAEMO FC(F)(F)c1nc2ccccc2n1C[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000095076849 209018082 /nfs/dbraw/zinc/01/80/82/209018082.db2.gz ZDMWAESHEWHJDJ-QGZVFWFLSA-N 1 1 373.422 5.110 10 0 FKAEMO FC(F)(F)c1nc2ccccc2n1C[C@@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000095076850 205720745 /nfs/dbraw/zinc/72/07/45/205720745.db2.gz ZDMWAESHEWHJDJ-KRWDZBQOSA-N 1 1 373.422 5.110 10 0 FKAEMO c1ccc(CCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000103229502 210243827 /nfs/dbraw/zinc/24/38/27/210243827.db2.gz OCKVNJXFPFUTLI-UHFFFAOYSA-N 1 1 370.540 5.026 10 0 FKAEMO C[N@H+]1CCCC[C@@H]1CCNc1c(Cl)cc(Br)cc1Cl ZINC000104007150 222349018 /nfs/dbraw/zinc/34/90/18/222349018.db2.gz CTOZWPHNUMMKFL-LLVKDONJSA-N 1 1 366.130 5.042 10 0 FKAEMO CCNc1c(C)c(CC)[nH+]c2c(Br)cc(Br)cc12 ZINC000104168208 209260110 /nfs/dbraw/zinc/26/01/10/209260110.db2.gz DQKNMNHUQBAIBR-UHFFFAOYSA-N 1 1 372.104 5.062 10 0 FKAEMO C[NH2+][C@H](c1sccc1Br)c1cc(Cl)ccc1Cl ZINC000104285695 222354292 /nfs/dbraw/zinc/35/42/92/222354292.db2.gz SULSVIVMRCTQGC-NSHDSACASA-N 1 1 351.096 5.126 10 0 FKAEMO C[NH2+][C@@H](c1sccc1Br)c1cc(Cl)ccc1Cl ZINC000104285700 222353626 /nfs/dbraw/zinc/35/36/26/222353626.db2.gz SULSVIVMRCTQGC-LLVKDONJSA-N 1 1 351.096 5.126 10 0 FKAEMO Clc1ccc2nc(C3=CC[N@@H+](Cc4ccccc4Cl)CC3)[nH]c2c1 ZINC000138164493 571127673 /nfs/dbraw/zinc/12/76/73/571127673.db2.gz IYRKNYURFAHXPY-UHFFFAOYSA-N 1 1 358.272 5.159 10 0 FKAEMO Clc1ccc2nc(C3=CC[N@H+](Cc4ccccc4Cl)CC3)[nH]c2c1 ZINC000138164493 571127670 /nfs/dbraw/zinc/12/76/70/571127670.db2.gz IYRKNYURFAHXPY-UHFFFAOYSA-N 1 1 358.272 5.159 10 0 FKAEMO Clc1ccc2[nH]c(C3=CC[N@@H+](Cc4ccccc4Cl)CC3)nc2c1 ZINC000138164493 571127668 /nfs/dbraw/zinc/12/76/68/571127668.db2.gz IYRKNYURFAHXPY-UHFFFAOYSA-N 1 1 358.272 5.159 10 0 FKAEMO COc1ccc(Cn2c(C)cc3cc[nH+]c(NCc4ccccc4)c32)cc1 ZINC000145969662 206140029 /nfs/dbraw/zinc/14/00/29/206140029.db2.gz RALQNNLQCLVOLU-UHFFFAOYSA-N 1 1 357.457 5.014 10 0 FKAEMO Cc1cc2cc[nH+]c(NCc3ccccc3)c2n1CCOCc1ccccc1 ZINC000145996973 206139756 /nfs/dbraw/zinc/13/97/56/206139756.db2.gz HIVZPQMJWRSHFM-UHFFFAOYSA-N 1 1 371.484 5.174 10 0 FKAEMO C[C@H]([NH2+][C@@H](C)c1ncc(Br)cc1F)c1ccc(Cl)s1 ZINC000186967470 568029479 /nfs/dbraw/zinc/02/94/79/568029479.db2.gz DKCKTEHLHUUNHK-YUMQZZPRSA-N 1 1 363.683 5.110 10 0 FKAEMO C[C@@H]([NH2+][C@@H](C)c1ncc(Br)cc1F)c1ccc(Cl)s1 ZINC000186967490 568029570 /nfs/dbraw/zinc/02/95/70/568029570.db2.gz DKCKTEHLHUUNHK-SFYZADRCSA-N 1 1 363.683 5.110 10 0 FKAEMO C[C@@H]([NH2+][C@@H](C)c1ccc(Cl)s1)c1ncc(Br)cc1F ZINC000186967506 568029586 /nfs/dbraw/zinc/02/95/86/568029586.db2.gz DKCKTEHLHUUNHK-JGVFFNPUSA-N 1 1 363.683 5.110 10 0 FKAEMO C[C@@H]([NH2+][C@H](C)c1ncc(Br)cc1F)c1ccc(Cl)s1 ZINC000186967524 568029537 /nfs/dbraw/zinc/02/95/37/568029537.db2.gz DKCKTEHLHUUNHK-HTQZYQBOSA-N 1 1 363.683 5.110 10 0 FKAEMO Clc1cc2nc(C3=CC[N@@H+](Cc4ccccc4)CC3)oc2c(Cl)c1 ZINC000226250442 571276083 /nfs/dbraw/zinc/27/60/83/571276083.db2.gz ALVPHUYXCOYVOG-UHFFFAOYSA-N 1 1 359.256 5.424 10 0 FKAEMO c1ccc(C[N@@H+]2CC=C(c3nc4cc(-c5ccccc5)ccc4o3)CC2)cc1 ZINC000226250461 571276041 /nfs/dbraw/zinc/27/60/41/571276041.db2.gz RXPFQCADZQSCMF-UHFFFAOYSA-N 1 1 366.464 5.784 10 0 FKAEMO Cc1cc2nc(C3=CC[N@@H+](Cc4ccc(Cl)cc4)CC3)oc2cc1C ZINC000226251280 210178099 /nfs/dbraw/zinc/17/80/99/210178099.db2.gz SRVLWDKVNYTCSY-UHFFFAOYSA-N 1 1 352.865 5.387 10 0 FKAEMO Cc1cc2nc(C3=CC[N@H+](Cc4ccc(Cl)cc4)CC3)oc2cc1C ZINC000226251280 210178094 /nfs/dbraw/zinc/17/80/94/210178094.db2.gz SRVLWDKVNYTCSY-UHFFFAOYSA-N 1 1 352.865 5.387 10 0 FKAEMO Cc1cc2nc(C3=CC[N@@H+](Cc4ccc(Cl)cc4)CC3)oc2c(C)c1 ZINC000226251294 571276197 /nfs/dbraw/zinc/27/61/97/571276197.db2.gz IJMVJHWSLFGKNX-UHFFFAOYSA-N 1 1 352.865 5.387 10 0 FKAEMO Cc1cc2nc(C3=CC[N@H+](Cc4ccc(Cl)cc4)CC3)oc2c(C)c1 ZINC000226251294 571276196 /nfs/dbraw/zinc/27/61/96/571276196.db2.gz IJMVJHWSLFGKNX-UHFFFAOYSA-N 1 1 352.865 5.387 10 0 FKAEMO C[C@@H]1C[P@H+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H]2[C@@H]1CCC2(C)C ZINC000255986304 210217508 /nfs/dbraw/zinc/21/75/08/210217508.db2.gz LTXIQCIVTVZGOA-CKKISIDZSA-N 1 1 358.550 6.843 10 0 FKAEMO C[C@@H]1C[P@@H+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H]2[C@@H]1CCC2(C)C ZINC000255986304 210217503 /nfs/dbraw/zinc/21/75/03/210217503.db2.gz LTXIQCIVTVZGOA-CKKISIDZSA-N 1 1 358.550 6.843 10 0 FKAEMO C[C@@H]1C[P@H+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H]2[C@H]1CCC2(C)C ZINC000255986305 223000092 /nfs/dbraw/zinc/00/00/92/223000092.db2.gz LTXIQCIVTVZGOA-TWPDXFCUSA-N 1 1 358.550 6.843 10 0 FKAEMO C[C@@H]1C[P@@H+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H]2[C@H]1CCC2(C)C ZINC000255986305 223000089 /nfs/dbraw/zinc/00/00/89/223000089.db2.gz LTXIQCIVTVZGOA-TWPDXFCUSA-N 1 1 358.550 6.843 10 0 FKAEMO