smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H](c2cc3c(cc2O)OCO3)N2CCCCC2)c(OC)c1 ZINC000001587297 204013889 /nfs/dbraw/zinc/01/38/89/204013889.db2.gz BNQXLOJQVMOCHF-OAQYLSRUSA-N 0 3 371.433 3.713 50 10 FHCAHN CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2Cl)N2CCCC2)cc1 ZINC000005097912 204192080 /nfs/dbraw/zinc/19/20/80/204192080.db2.gz IWFBVGPFJPPTNO-HXUWFJFHSA-N 0 3 371.912 3.973 50 10 FHCAHN CN(C)[C@H](CNC(=O)Nc1cccc(Cl)c1)c1ccc2c(c1)CCN2C ZINC000035597197 204323525 /nfs/dbraw/zinc/32/35/25/204323525.db2.gz BYEQMDYKDBIRKC-LJQANCHMSA-N 0 3 372.900 3.757 50 10 FHCAHN [O-]c1ccc(-c2cccnc2)cc1CN1CCC([NH+]2CCCCC2)CC1 ZINC000011881873 570711476 /nfs/dbraw/zinc/71/14/76/570711476.db2.gz RFGSOTWHEAUTRE-UHFFFAOYSA-N 0 3 351.494 3.905 50 10 FHCAHN Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1C ZINC000013008187 571322993 /nfs/dbraw/zinc/32/29/93/571322993.db2.gz PZRLJLWYYRQKRD-QFIPXVFZSA-N 0 3 365.521 3.719 50 10 FHCAHN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Cl)cc2)N2CCCC2)cc1 ZINC000005098046 204192190 /nfs/dbraw/zinc/19/21/90/204192190.db2.gz YPMBXLLYOFUNRU-HXUWFJFHSA-N 0 3 371.912 3.973 50 10 FHCAHN CN1CCc2cc([C@H](CNC(=O)c3ccccc3)N3CCCCC3)ccc21 ZINC000013007797 206300527 /nfs/dbraw/zinc/30/05/27/206300527.db2.gz VMUWOXFTMDYDLX-QFIPXVFZSA-N 0 3 363.505 3.636 50 10 FHCAHN CCOc1ccccc1NC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000022418319 206377635 /nfs/dbraw/zinc/37/76/35/206377635.db2.gz QGWLLXLPRHTQII-IBGZPJMESA-N 0 3 370.497 3.576 50 10 FHCAHN Cc1ccccc1OC[C@H](O)CN(C)Cc1ccc(N2CCCCC2)cc1 ZINC000057949361 136130325 /nfs/dbraw/zinc/13/03/25/136130325.db2.gz MDJISZJLBGEJEI-JOCHJYFZSA-N 0 3 368.521 3.857 50 10 FHCAHN [O-]c1ccc(-c2ccc(F)cc2)cc1C[NH+]1CCN(c2ccccn2)CC1 ZINC000012034296 570714933 /nfs/dbraw/zinc/71/49/33/570714933.db2.gz UUIQXEOLRYRFKN-UHFFFAOYSA-N 0 3 363.436 3.916 50 10 FHCAHN C[N@H+](Cc1ccc(N2CCCCC2)cc1)Cc1cc2c(cc1[O-])OCO2 ZINC000007317270 571264242 /nfs/dbraw/zinc/26/42/42/571264242.db2.gz DSZCMVCLFUSQRS-UHFFFAOYSA-N 0 3 354.450 3.743 50 10 FHCAHN C[N@@H+](Cc1ccc(N2CCCCC2)cc1)Cc1cc2c(cc1[O-])OCO2 ZINC000007317270 571264243 /nfs/dbraw/zinc/26/42/43/571264243.db2.gz DSZCMVCLFUSQRS-UHFFFAOYSA-N 0 3 354.450 3.743 50 10 FHCAHN CN(Cc1ccc(N2CCCCC2)cc1)Cc1cc2c(cc1O)OCO2 ZINC000007317270 571264245 /nfs/dbraw/zinc/26/42/45/571264245.db2.gz DSZCMVCLFUSQRS-UHFFFAOYSA-N 0 3 354.450 3.743 50 10 FHCAHN COc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c1 ZINC000023282074 939975090 /nfs/dbraw/zinc/97/50/90/939975090.db2.gz RMRWBLJJIDINCX-UHFFFAOYSA-N 0 3 366.383 3.742 50 10 FHCAHN C[C@H](c1ccccc1)N(Cc1ccccc1O)C(=O)C[C@H]1CCNC[C@H]1F ZINC000888101874 948445864 /nfs/dbraw/zinc/44/58/64/948445864.db2.gz QDDVXMAOISBHSF-YVWKXTFCSA-N 0 3 370.468 3.820 50 10 FHCAHN C[C@H](c1ccccc1)N(Cc1ccccc1O)C(=O)C[C@@H]1CCNC[C@H]1F ZINC000888101870 948445956 /nfs/dbraw/zinc/44/59/56/948445956.db2.gz QDDVXMAOISBHSF-IMFGXOCKSA-N 0 3 370.468 3.820 50 10 FHCAHN CNC(=O)c1ccc(C[N@H+](C)Cc2c([O-])ccc3ccc(OC)cc32)cc1 ZINC000008188859 204321292 /nfs/dbraw/zinc/32/12/92/204321292.db2.gz ZWUGGGLFFCDSNN-UHFFFAOYSA-N 0 3 364.445 3.546 50 10 FHCAHN CNC(=O)c1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccc(OC)cc32)cc1 ZINC000008188859 204321297 /nfs/dbraw/zinc/32/12/97/204321297.db2.gz ZWUGGGLFFCDSNN-UHFFFAOYSA-N 0 3 364.445 3.546 50 10 FHCAHN CCc1ccc([C@@H](CNC(=O)/C=C/c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000032734740 568398777 /nfs/dbraw/zinc/39/87/77/568398777.db2.gz HZPCFSYKPJFTLN-UPMCQBDUSA-N 0 3 365.521 3.747 50 10 FHCAHN [O-]c1ccccc1C[NH+]1CCC(n2cc(-c3ccc(F)cc3)nn2)CC1 ZINC000023379695 570962809 /nfs/dbraw/zinc/96/28/09/570962809.db2.gz AGVVWHTVGCKZCS-UHFFFAOYSA-N 0 3 352.413 3.627 50 10 FHCAHN CCOc1ccccc1N1CCN(Cc2cc3c(cc2O)CCC3)CC1 ZINC000008164820 571359646 /nfs/dbraw/zinc/35/96/46/571359646.db2.gz RGBNSHOFYPCBIB-UHFFFAOYSA-N 0 3 352.478 3.602 50 10 FHCAHN Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccncc1 ZINC000004676568 204153622 /nfs/dbraw/zinc/15/36/22/204153622.db2.gz FKFWOARIBLDNPG-DEDYPNTBSA-N 0 3 372.428 3.582 50 10 FHCAHN CCOc1cccc(CN(C)Cc2c[nH]nc2-c2ccc(F)cc2)c1O ZINC000055198001 205209148 /nfs/dbraw/zinc/20/91/48/205209148.db2.gz UKGFOKUNYUHOAY-UHFFFAOYSA-N 0 3 355.413 3.952 50 10 FHCAHN Cc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCC1 ZINC000008963212 263358182 /nfs/dbraw/zinc/35/81/82/263358182.db2.gz FGWHACXISPNSRS-JOCHJYFZSA-N 0 3 363.505 3.554 50 10 FHCAHN COc1cccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(OC)cc3[O-])C2)c1 ZINC000012595042 570753183 /nfs/dbraw/zinc/75/31/83/570753183.db2.gz REKMWRWPKPTDFJ-KRWDZBQOSA-N 0 3 355.434 3.504 50 10 FHCAHN COc1cccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(OC)cc3[O-])C2)c1 ZINC000012595042 570753186 /nfs/dbraw/zinc/75/31/86/570753186.db2.gz REKMWRWPKPTDFJ-KRWDZBQOSA-N 0 3 355.434 3.504 50 10 FHCAHN COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)c(OC)c1 ZINC000012701250 570756851 /nfs/dbraw/zinc/75/68/51/570756851.db2.gz OOTDKQQRWIQFBH-MRXNPFEDSA-N 0 3 355.434 3.504 50 10 FHCAHN COc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)c(OC)c1 ZINC000012701250 570756857 /nfs/dbraw/zinc/75/68/57/570756857.db2.gz OOTDKQQRWIQFBH-MRXNPFEDSA-N 0 3 355.434 3.504 50 10 FHCAHN CCc1ccc([C@H](CNC(=O)/C=C/c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000032734742 570790545 /nfs/dbraw/zinc/79/05/45/570790545.db2.gz HZPCFSYKPJFTLN-GSTVHYHFSA-N 0 3 365.521 3.747 50 10 FHCAHN Cc1cc(CN[C@@H](C)Cn2ccnc2)c(C)n1-c1ccc(F)c(F)c1F ZINC000030909668 571052933 /nfs/dbraw/zinc/05/29/33/571052933.db2.gz RBAPMROPZIOBQA-LBPRGKRZSA-N 0 3 362.399 3.886 50 10 FHCAHN CCOc1ccc(CNCc2cccc3[nH]ccc32)cc1COC(C)=O ZINC000067895092 571151670 /nfs/dbraw/zinc/15/16/70/571151670.db2.gz VEZLQKSOXQSTNP-UHFFFAOYSA-N 0 3 352.434 3.920 50 10 FHCAHN CCOc1ccccc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000022418317 206378022 /nfs/dbraw/zinc/37/80/22/206378022.db2.gz QGWLLXLPRHTQII-LJQANCHMSA-N 0 3 370.497 3.576 50 10 FHCAHN COc1cc(CNCc2ccc(N3CCSCC3)cc2)cc(OC)c1 ZINC000048745538 136123798 /nfs/dbraw/zinc/12/37/98/136123798.db2.gz KSODAYIULSRGSN-UHFFFAOYSA-N 0 3 358.507 3.547 50 10 FHCAHN COc1ccc(O)c(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1 ZINC000012373214 570740147 /nfs/dbraw/zinc/74/01/47/570740147.db2.gz JUGLVCNPMOBOIT-ZDUSSCGKSA-N 0 3 355.413 3.885 50 10 FHCAHN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(CN(C)C)c2ccccc12 ZINC000005066603 204189632 /nfs/dbraw/zinc/18/96/32/204189632.db2.gz OXYVYKQDVZQGBN-DEDYPNTBSA-N 0 3 358.445 3.967 50 10 FHCAHN [O-]c1ccc(Br)cc1CN1CC[NH+](C2CCCCC2)CC1 ZINC000019361420 570887347 /nfs/dbraw/zinc/88/73/47/570887347.db2.gz AEWLVDGIZRZXSP-UHFFFAOYSA-N 0 3 353.304 3.605 50 10 FHCAHN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NC[C@@H](C)N2CCCC2)c1 ZINC000096998270 571217613 /nfs/dbraw/zinc/21/76/13/571217613.db2.gz ZDKBCZVZZFZCTG-MRXNPFEDSA-N 0 3 359.901 3.962 50 10 FHCAHN C[C@H](c1ccccc1)N(Cc1ccccc1O)C(=O)C[C@@H]1CCNC[C@@H]1F ZINC000888101872 948446061 /nfs/dbraw/zinc/44/60/61/948446061.db2.gz QDDVXMAOISBHSF-KPFFTGBYSA-N 0 3 370.468 3.820 50 10 FHCAHN O=C(C[C@@H]([NH2+]Cc1ccccc1)c1ccccc1[O-])NCc1ccccc1 ZINC000000754632 203947995 /nfs/dbraw/zinc/94/79/95/203947995.db2.gz DSSKCJOISIONHW-OAQYLSRUSA-N 0 3 360.457 3.930 50 10 FHCAHN CN(C)c1ccc([C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)N(C)C)cc1 ZINC000005097856 204191392 /nfs/dbraw/zinc/19/13/92/204191392.db2.gz GWYODEMSSJWNBO-DSQUVOCVSA-N 0 3 369.553 3.688 50 10 FHCAHN CN1CCc2cc([C@H](CNC(=O)C3CCCCC3)N3CCCC3)ccc21 ZINC000008963264 263358198 /nfs/dbraw/zinc/35/81/98/263358198.db2.gz OWJJMBZEMHENAJ-NRFANRHFSA-N 0 3 355.526 3.512 50 10 FHCAHN COc1ccc(N2CCCN(CCOc3ccc(Cl)cc3)CC2)cc1 ZINC000083947483 524405394 /nfs/dbraw/zinc/40/53/94/524405394.db2.gz ZWIKOSFDCQJHFL-UHFFFAOYSA-N 0 3 360.885 3.940 50 10 FHCAHN CCN(CC)CCOC(=O)c1ccc(NCc2cccc(OC)c2O)cc1 ZINC000098212993 570498064 /nfs/dbraw/zinc/49/80/64/570498064.db2.gz IWWQAIUAXUBPBN-UHFFFAOYSA-N 0 3 372.465 3.512 50 10 FHCAHN c1ccc(-c2nnc3n2CCN(Cc2ccc(N4CCCC4)cc2)CC3)cc1 ZINC000011880472 207328297 /nfs/dbraw/zinc/32/82/97/207328297.db2.gz VGMFTRYYFYHOJS-UHFFFAOYSA-N 0 3 373.504 3.604 50 10 FHCAHN C[N@H+](CCc1ccccn1)Cc1cc(-c2ccc3c(c2)OCO3)ccc1[O-] ZINC000012149387 207344015 /nfs/dbraw/zinc/34/40/15/207344015.db2.gz PIGQJEQUWOAZJT-UHFFFAOYSA-N 0 3 362.429 3.857 50 10 FHCAHN C[N@@H+](CCc1ccccn1)Cc1cc(-c2ccc3c(c2)OCO3)ccc1[O-] ZINC000012149387 207344019 /nfs/dbraw/zinc/34/40/19/207344019.db2.gz PIGQJEQUWOAZJT-UHFFFAOYSA-N 0 3 362.429 3.857 50 10 FHCAHN CN(C)c1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2 ZINC000075373226 208194767 /nfs/dbraw/zinc/19/47/67/208194767.db2.gz GNEMSMBDWQZUSL-LJQANCHMSA-N 0 3 353.535 3.748 50 10 FHCAHN Cc1cc(C)c(O)c(CN2CCC[C@@H](C(=O)c3ccc4c(c3)OCO4)C2)c1 ZINC000071748928 571164634 /nfs/dbraw/zinc/16/46/34/571164634.db2.gz ZCYHDTPEDVMDDX-QGZVFWFLSA-N 0 3 367.445 3.833 50 10 FHCAHN CN(C)c1ccc(CN2CC[C@@]23CCCN(C(=O)OC(C)(C)C)C3)cc1 ZINC000252509990 571281411 /nfs/dbraw/zinc/28/14/11/571281411.db2.gz YZOIKHHUKZLFSW-OAQYLSRUSA-N 0 3 359.514 3.728 50 10 FHCAHN COc1ccc(O)c([C@H](C)NCc2cc(OC)c(OC)cc2SC)c1 ZINC000328595059 571323668 /nfs/dbraw/zinc/32/36/68/571323668.db2.gz JQDQIAQDMARZLC-LBPRGKRZSA-N 0 3 363.479 3.991 50 10 FHCAHN CC[NH+](CC)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1[O-] ZINC000004350551 207015872 /nfs/dbraw/zinc/01/58/72/207015872.db2.gz KYKCJPKYNHVTLQ-UHFFFAOYSA-N 0 3 360.885 3.860 50 10 FHCAHN Cc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000005098093 207080367 /nfs/dbraw/zinc/08/03/67/207080367.db2.gz FXVCKLLSPSIEOI-OAQYLSRUSA-N 0 3 351.494 3.628 50 10 FHCAHN CN(C)c1ccc([C@@H](CNC(=O)c2c(F)cccc2Cl)N(C)C)cc1 ZINC000005097712 207080498 /nfs/dbraw/zinc/08/04/98/207080498.db2.gz VKXJIKGPZLTFBN-QGZVFWFLSA-N 0 3 363.864 3.578 50 10 FHCAHN COc1ccc(CCN(C)C/C=C/c2ccc(N(C)C)cc2)cc1OC ZINC000005393671 207098450 /nfs/dbraw/zinc/09/84/50/207098450.db2.gz OORZVMRCXPCFJG-VOTSOKGWSA-N 0 3 354.494 3.958 50 10 FHCAHN COc1cccc(C(=O)[C@@H]2CCCN(Cc3cccc(OC)c3O)C2)c1 ZINC000012582997 207398630 /nfs/dbraw/zinc/39/86/30/207398630.db2.gz JWYSABMMTSUXPE-MRXNPFEDSA-N 0 3 355.434 3.504 50 10 FHCAHN Oc1cc2c(cc1CN1CCC(c3nc4ccccc4o3)CC1)OCO2 ZINC000022340315 570943443 /nfs/dbraw/zinc/94/34/43/570943443.db2.gz OPJCMMLNQIYQDY-UHFFFAOYSA-N 0 3 352.390 3.642 50 10 FHCAHN [O-]c1cc2c(cc1C[NH+]1CCC(c3nc4ccccc4o3)CC1)OCO2 ZINC000022340315 570943445 /nfs/dbraw/zinc/94/34/45/570943445.db2.gz OPJCMMLNQIYQDY-UHFFFAOYSA-N 0 3 352.390 3.642 50 10 FHCAHN Cc1noc(C)c1[C@H]1CCCN1C1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000065498559 571144250 /nfs/dbraw/zinc/14/42/50/571144250.db2.gz DOGHWHKTGIJSKV-GOSISDBHSA-N 0 3 369.465 3.826 50 10 FHCAHN CCOC(=O)C[C@H](NCc1cccc(OCC)c1O)c1ccc(C)cc1 ZINC000055211050 571321244 /nfs/dbraw/zinc/32/12/44/571321244.db2.gz YNPNQVYVPMMKGH-SFHVURJKSA-N 0 3 357.450 3.883 50 10 FHCAHN CCc1ccc([C@@H](CNC(=O)/C=C\c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000096403012 571335827 /nfs/dbraw/zinc/33/58/27/571335827.db2.gz HZPCFSYKPJFTLN-PNLXHIIUSA-N 0 3 365.521 3.747 50 10 FHCAHN CN(C)c1ccc([C@@H](CNC(=O)Nc2cccs2)N2CCCC2)cc1 ZINC000022418378 571336830 /nfs/dbraw/zinc/33/68/30/571336830.db2.gz GOESNLOYLNBXCN-QGZVFWFLSA-N 0 3 358.511 3.773 50 10 FHCAHN CN(C)c1ccc([C@@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)N(C)C)cc1 ZINC000005097854 207081072 /nfs/dbraw/zinc/08/10/72/207081072.db2.gz GWYODEMSSJWNBO-WWFGTJDESA-N 0 3 369.553 3.688 50 10 FHCAHN CCOc1cccc(C[NH+]2CCC(CO)(Cc3ccccc3)CC2)c1[O-] ZINC000012432953 207375501 /nfs/dbraw/zinc/37/55/01/207375501.db2.gz VDXFNXKWKICGQF-UHFFFAOYSA-N 0 3 355.478 3.608 50 10 FHCAHN COc1ccc2ccc([O-])c(C[NH+](C[C@@H]3CCCO3)C[C@@H]3CCCO3)c2c1 ZINC000047404967 208378138 /nfs/dbraw/zinc/37/81/38/208378138.db2.gz KLSNIUBHKUGBJB-OALUTQOASA-N 0 3 371.477 3.714 50 10 FHCAHN Cc1ccccc1OC[C@@H](O)CN(C)Cc1ccc(N2CCCCC2)cc1 ZINC000057949365 136130273 /nfs/dbraw/zinc/13/02/73/136130273.db2.gz MDJISZJLBGEJEI-QFIPXVFZSA-N 0 3 368.521 3.857 50 10 FHCAHN Cc1ccc(OC[C@H](O)CN(C)Cc2ccc(N3CCCCC3)cc2)cc1 ZINC000057949342 136130381 /nfs/dbraw/zinc/13/03/81/136130381.db2.gz RQECVMOMMSMUMK-JOCHJYFZSA-N 0 3 368.521 3.857 50 10 FHCAHN Cc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCC1 ZINC000008963211 263357903 /nfs/dbraw/zinc/35/79/03/263357903.db2.gz FGWHACXISPNSRS-QFIPXVFZSA-N 0 3 363.505 3.554 50 10 FHCAHN COc1ccc(C(=O)C2CCN(Cc3cc4c(cc3O)CCC4)CC2)cc1 ZINC000012984066 571185076 /nfs/dbraw/zinc/18/50/76/571185076.db2.gz ARVXTBCOKMZCDV-UHFFFAOYSA-N 0 3 365.473 3.984 50 10 FHCAHN Cc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000005098092 207080132 /nfs/dbraw/zinc/08/01/32/207080132.db2.gz FXVCKLLSPSIEOI-NRFANRHFSA-N 0 3 351.494 3.628 50 10 FHCAHN Cc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)c1 ZINC000005098088 207080520 /nfs/dbraw/zinc/08/05/20/207080520.db2.gz OXGNRYXZAWYQHZ-OAQYLSRUSA-N 0 3 351.494 3.628 50 10 FHCAHN CCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccccc3O)=NN12 ZINC000010213905 207296332 /nfs/dbraw/zinc/29/63/32/207296332.db2.gz KSDCDKPXHAXVHI-IBGZPJMESA-N 0 3 363.461 3.748 50 10 FHCAHN [O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[NH2+]CC1(O)CCCCC1 ZINC000012279415 207353688 /nfs/dbraw/zinc/35/36/88/207353688.db2.gz ZNIZEQRLSOPGOE-UHFFFAOYSA-N 0 3 355.434 3.573 50 10 FHCAHN CN(C)c1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2 ZINC000075373227 208193335 /nfs/dbraw/zinc/19/33/35/208193335.db2.gz GNEMSMBDWQZUSL-IBGZPJMESA-N 0 3 353.535 3.748 50 10 FHCAHN Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccncc1 ZINC000004688434 570601144 /nfs/dbraw/zinc/60/11/44/570601144.db2.gz INJWVGOFIKURJC-CPNJWEJPSA-N 0 3 358.401 3.586 50 10 FHCAHN COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)c(OC)c1 ZINC000012701257 570756910 /nfs/dbraw/zinc/75/69/10/570756910.db2.gz OOTDKQQRWIQFBH-INIZCTEOSA-N 0 3 355.434 3.504 50 10 FHCAHN COc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)c(OC)c1 ZINC000012701257 570756914 /nfs/dbraw/zinc/75/69/14/570756914.db2.gz OOTDKQQRWIQFBH-INIZCTEOSA-N 0 3 355.434 3.504 50 10 FHCAHN COC(=O)c1cc2ccccc2c(CN2CCc3sccc3C2)c1O ZINC000014310036 571271945 /nfs/dbraw/zinc/27/19/45/571271945.db2.gz UOQFHPRUJQEVDQ-UHFFFAOYSA-N 0 3 353.443 3.952 50 10 FHCAHN CN(C)c1ccc([C@@H](CNC(=O)c2cccc(Cl)c2)N2CCCC2)cc1 ZINC000005098008 207079758 /nfs/dbraw/zinc/07/97/58/207079758.db2.gz UYXHNPVDYVVLRP-HXUWFJFHSA-N 0 3 371.912 3.973 50 10 FHCAHN Cc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1C ZINC000005098029 207080339 /nfs/dbraw/zinc/08/03/39/207080339.db2.gz SJGSKSUEPUUPQL-JOCHJYFZSA-N 0 3 365.521 3.936 50 10 FHCAHN CCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccccc3O)=NN12 ZINC000010213906 207297159 /nfs/dbraw/zinc/29/71/59/207297159.db2.gz KSDCDKPXHAXVHI-LJQANCHMSA-N 0 3 363.461 3.748 50 10 FHCAHN CCc1ccc(N(C(C)=O)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683391 208105655 /nfs/dbraw/zinc/10/56/55/208105655.db2.gz OJHDBWLVUHDYLE-UHFFFAOYSA-N 0 3 352.478 3.972 50 10 FHCAHN Cc1cc(O)c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C ZINC000023385309 136152775 /nfs/dbraw/zinc/15/27/75/136152775.db2.gz IZKNLEKPWXYIKT-UHFFFAOYSA-N 0 3 365.399 3.745 50 10 FHCAHN [O-]c1ccc(Br)cc1CN1CCC([NH+]2CCCCCC2)CC1 ZINC000001167848 570486355 /nfs/dbraw/zinc/48/63/55/570486355.db2.gz VCWPPAHWZDBLEQ-UHFFFAOYSA-N 0 3 367.331 3.995 50 10 FHCAHN COc1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O ZINC000023281686 571071886 /nfs/dbraw/zinc/07/18/86/571071886.db2.gz CJZWQPLUFHFFPM-UHFFFAOYSA-N 0 3 366.383 3.742 50 10 FHCAHN CCN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000002828212 571311686 /nfs/dbraw/zinc/31/16/86/571311686.db2.gz SFHBUOLLULJPGV-UHFFFAOYSA-N 0 3 352.478 3.653 50 10 FHCAHN [O-]c1ccc(Br)cc1CN1CC[NH+](C2CCCCCC2)CC1 ZINC000020435677 941887728 /nfs/dbraw/zinc/88/77/28/941887728.db2.gz PNXZGUZVBFSZKM-UHFFFAOYSA-N 0 3 367.331 3.995 50 10 FHCAHN CN1CCc2cc([C@@H](CNC(=O)c3ccccc3)N3CCCCC3)ccc21 ZINC000013007795 209575329 /nfs/dbraw/zinc/57/53/29/209575329.db2.gz VMUWOXFTMDYDLX-JOCHJYFZSA-N 0 3 363.505 3.636 50 10 FHCAHN Cc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005097910 207080001 /nfs/dbraw/zinc/08/00/01/207080001.db2.gz OIZTZKQRXJYBMQ-OAQYLSRUSA-N 0 3 351.494 3.628 50 10 FHCAHN COc1cccc(CN2CCC(N(C(C)=O)c3ccc(C)cc3)CC2)c1O ZINC000034683284 208104077 /nfs/dbraw/zinc/10/40/77/208104077.db2.gz WUWDASUQZDZUSR-UHFFFAOYSA-N 0 3 368.477 3.727 50 10 FHCAHN Oc1cc2c(cc1CN1CCC[C@H]1c1ccc3c(c1)OCCCO3)OCO2 ZINC000012850250 571128596 /nfs/dbraw/zinc/12/85/96/571128596.db2.gz KXUTWNJSZJUBBQ-INIZCTEOSA-N 0 3 369.417 3.619 50 10 FHCAHN CN(C)c1ccc([C@H](CNC(=O)c2c(F)cccc2Cl)N(C)C)cc1 ZINC000005097713 207079963 /nfs/dbraw/zinc/07/99/63/207079963.db2.gz VKXJIKGPZLTFBN-KRWDZBQOSA-N 0 3 363.864 3.578 50 10 FHCAHN CN(C)c1ccc([C@@H](CNC(=O)CCc2ccccc2)N2CCCC2)cc1 ZINC000005097997 207080306 /nfs/dbraw/zinc/08/03/06/207080306.db2.gz VAROVGYSVBUEFF-JOCHJYFZSA-N 0 3 365.521 3.639 50 10 FHCAHN CCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214182 207297386 /nfs/dbraw/zinc/29/73/86/207297386.db2.gz CQGLATIYQAOJMT-FQEVSTJZSA-N 0 3 363.461 3.748 50 10 FHCAHN COc1ccc2ccc([O-])c(C[NH+](C[C@H]3CCCO3)C[C@H]3CCCO3)c2c1 ZINC000047404969 208377956 /nfs/dbraw/zinc/37/79/56/208377956.db2.gz KLSNIUBHKUGBJB-RTBURBONSA-N 0 3 371.477 3.714 50 10 FHCAHN COc1ccc(C)cc1[C@@H](C)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000095459023 132211374 /nfs/dbraw/zinc/21/13/74/132211374.db2.gz MUIGABYLDRJCDN-GOSISDBHSA-N 0 3 353.510 3.606 50 10 FHCAHN CN(C)[C@H](CNC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)CCCN2C ZINC000035597163 136118226 /nfs/dbraw/zinc/11/82/26/136118226.db2.gz KNZCRWQKHUFHOG-HXUWFJFHSA-N 0 3 370.472 3.633 50 10 FHCAHN Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963387 571083815 /nfs/dbraw/zinc/08/38/15/571083815.db2.gz QQYBGYMJGKCDNA-QFIPXVFZSA-N 0 3 363.505 3.554 50 10 FHCAHN CC(C)[C@H]1C[N@H+](Cc2ccccc2[O-])CCC(=O)N1Cc1ccc(F)cc1 ZINC000071745889 571164418 /nfs/dbraw/zinc/16/44/18/571164418.db2.gz KFHMOTJEVPMSGJ-HXUWFJFHSA-N 0 3 370.468 3.790 50 10 FHCAHN CC(C)[C@H]1C[N@@H+](Cc2ccccc2[O-])CCC(=O)N1Cc1ccc(F)cc1 ZINC000071745889 571164419 /nfs/dbraw/zinc/16/44/19/571164419.db2.gz KFHMOTJEVPMSGJ-HXUWFJFHSA-N 0 3 370.468 3.790 50 10 FHCAHN Cc1cc(C)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c1 ZINC000004323017 207013543 /nfs/dbraw/zinc/01/35/43/207013543.db2.gz YOFFQNVGVWUJRB-QFIPXVFZSA-N 0 3 365.521 3.936 50 10 FHCAHN Cc1cc(C)cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)c1 ZINC000004323018 207013611 /nfs/dbraw/zinc/01/36/11/207013611.db2.gz YOFFQNVGVWUJRB-JOCHJYFZSA-N 0 3 365.521 3.936 50 10 FHCAHN COc1ccc(C[NH+]2CCC(CO)(CCCc3ccccc3)CC2)c([O-])c1 ZINC000011935006 207331514 /nfs/dbraw/zinc/33/15/14/207331514.db2.gz KORYKXOEDOMMJP-UHFFFAOYSA-N 0 3 369.505 3.998 50 10 FHCAHN CN(C)[C@@H](CNC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)CCCN2C ZINC000035597164 536131198 /nfs/dbraw/zinc/13/11/98/536131198.db2.gz KNZCRWQKHUFHOG-FQEVSTJZSA-N 0 3 370.472 3.633 50 10 FHCAHN COc1ccc(N2CCN(c3cc(C)nc4ccc(OC)cc43)CC2)cc1 ZINC000005688770 570815206 /nfs/dbraw/zinc/81/52/06/570815206.db2.gz QIZKKBWPVZSWAD-UHFFFAOYSA-N 0 3 363.461 3.887 50 10 FHCAHN Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963388 571083942 /nfs/dbraw/zinc/08/39/42/571083942.db2.gz QQYBGYMJGKCDNA-JOCHJYFZSA-N 0 3 363.505 3.554 50 10 FHCAHN [O-]c1ccc(Br)cc1CN1CCC([NH+]2CCCCC2)CC1 ZINC000004745793 570774629 /nfs/dbraw/zinc/77/46/29/570774629.db2.gz OEHIVNCXYPJGEI-UHFFFAOYSA-N 0 3 353.304 3.605 50 10 FHCAHN CN(C)c1ccc([C@H](CNC(=O)c2cccc(Cl)c2)N2CCCC2)cc1 ZINC000005098009 571101306 /nfs/dbraw/zinc/10/13/06/571101306.db2.gz UYXHNPVDYVVLRP-FQEVSTJZSA-N 0 3 371.912 3.973 50 10 FHCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000022777280 211363291 /nfs/dbraw/zinc/36/32/91/211363291.db2.gz HBIPRMIDSVNYMO-UHFFFAOYSA-N 0 3 374.484 3.798 50 10 FHCAHN O=C(Nc1nccs1)C1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000057088008 221084121 /nfs/dbraw/zinc/08/41/21/221084121.db2.gz LPCUXPDMNZEHNH-UHFFFAOYSA-N 0 3 367.474 3.853 50 10 FHCAHN CN(C)c1ccc([C@H](CNC(=O)c2ccc(Cl)cc2)N2CCCC2)cc1 ZINC000005098047 570584664 /nfs/dbraw/zinc/58/46/64/570584664.db2.gz YPMBXLLYOFUNRU-FQEVSTJZSA-N 0 3 371.912 3.973 50 10 FHCAHN Cc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1C ZINC000005098028 571101288 /nfs/dbraw/zinc/10/12/88/571101288.db2.gz SJGSKSUEPUUPQL-QFIPXVFZSA-N 0 3 365.521 3.936 50 10 FHCAHN CN(C)c1ccc(CN2CC[C@]23CCCN(C(=O)OC(C)(C)C)C3)cc1 ZINC000252509989 571281445 /nfs/dbraw/zinc/28/14/45/571281445.db2.gz YZOIKHHUKZLFSW-NRFANRHFSA-N 0 3 359.514 3.728 50 10 FHCAHN CCOC(=O)C[C@@H](NCc1cccc(OCC)c1O)c1ccc(C)cc1 ZINC000055211051 571321272 /nfs/dbraw/zinc/32/12/72/571321272.db2.gz YNPNQVYVPMMKGH-GOSISDBHSA-N 0 3 357.450 3.883 50 10 FHCAHN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NC[C@H](C)N2CCCC2)c1 ZINC000096998274 222148835 /nfs/dbraw/zinc/14/88/35/222148835.db2.gz ZDKBCZVZZFZCTG-INIZCTEOSA-N 0 3 359.901 3.962 50 10 FHCAHN COc1ccc([C@@H](c2cc3c(cc2O)OCO3)N2CCCCC2)c(OC)c1 ZINC000006404020 570646669 /nfs/dbraw/zinc/64/66/69/570646669.db2.gz BNQXLOJQVMOCHF-NRFANRHFSA-N 0 3 371.433 3.713 50 10 FHCAHN COc1ccc(OC)c2c1CN(Cc1c(O)ccc3ccccc31)C[C@H]2O ZINC000029543385 571041654 /nfs/dbraw/zinc/04/16/54/571041654.db2.gz AIRPGKLQFSHMOD-LJQANCHMSA-N 0 3 365.429 3.612 50 10 FHCAHN O=C(C[C@H]([NH2+]Cc1ccccc1)c1ccccc1[O-])NCc1ccccc1 ZINC000000754631 210268004 /nfs/dbraw/zinc/26/80/04/210268004.db2.gz DSSKCJOISIONHW-NRFANRHFSA-N 0 3 360.457 3.930 50 10 FHCAHN CC(C)[C@@H]1C[N@H+](Cc2ccccc2[O-])CCC(=O)N1Cc1ccc(F)cc1 ZINC000071745888 221358472 /nfs/dbraw/zinc/35/84/72/221358472.db2.gz KFHMOTJEVPMSGJ-FQEVSTJZSA-N 0 3 370.468 3.790 50 10 FHCAHN CC(C)[C@@H]1C[N@@H+](Cc2ccccc2[O-])CCC(=O)N1Cc1ccc(F)cc1 ZINC000071745888 221358473 /nfs/dbraw/zinc/35/84/73/221358473.db2.gz KFHMOTJEVPMSGJ-FQEVSTJZSA-N 0 3 370.468 3.790 50 10 FHCAHN COc1ccc(O)c(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)c1 ZINC000012373215 570740005 /nfs/dbraw/zinc/74/00/05/570740005.db2.gz JUGLVCNPMOBOIT-CYBMUJFWSA-N 0 3 355.413 3.885 50 10 FHCAHN Cc1cc(CN[C@H](C)Cn2ccnc2)c(C)n1-c1ccc(F)c(F)c1F ZINC000030909670 571052577 /nfs/dbraw/zinc/05/25/77/571052577.db2.gz RBAPMROPZIOBQA-GFCCVEGCSA-N 0 3 362.399 3.886 50 10 FHCAHN CCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214187 571123719 /nfs/dbraw/zinc/12/37/19/571123719.db2.gz CQGLATIYQAOJMT-HXUWFJFHSA-N 0 3 363.461 3.748 50 10 FHCAHN CN(C)c1ccc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000029563002 571342707 /nfs/dbraw/zinc/34/27/07/571342707.db2.gz OWWQMKJDPPKFKS-JLHYYAGUSA-N 0 3 363.505 3.547 50 10 FHCAHN CC[C@@H]1C[N@H+](Cc2c([O-])ccc3cc(Br)ccc32)CCO1 ZINC000012935492 211010576 /nfs/dbraw/zinc/01/05/76/211010576.db2.gz LHXUNQCNEGPLTG-CQSZACIVSA-N 0 3 350.256 3.919 50 10 FHCAHN CC[C@@H]1C[N@@H+](Cc2c([O-])ccc3cc(Br)ccc32)CCO1 ZINC000012935492 211010578 /nfs/dbraw/zinc/01/05/78/211010578.db2.gz LHXUNQCNEGPLTG-CQSZACIVSA-N 0 3 350.256 3.919 50 10 FHCAHN Cc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2OC32CCN(C)CC2)c1 ZINC000010214019 210342150 /nfs/dbraw/zinc/34/21/50/210342150.db2.gz SBPXKELEWWZYDF-LJQANCHMSA-N 0 3 363.461 3.666 50 10 FHCAHN Cc1ccc(OC[C@@H](O)CN(C)Cc2ccc(N3CCCCC3)cc2)cc1 ZINC000057949345 136130265 /nfs/dbraw/zinc/13/02/65/136130265.db2.gz RQECVMOMMSMUMK-QFIPXVFZSA-N 0 3 368.521 3.857 50 10 FHCAHN CN1CCc2cc([C@@H](CNC(=O)C3CCCCC3)N3CCCC3)ccc21 ZINC000008963263 263358187 /nfs/dbraw/zinc/35/81/87/263358187.db2.gz OWJJMBZEMHENAJ-OAQYLSRUSA-N 0 3 355.526 3.512 50 10 FHCAHN CN(C)c1ccc([C@H](CNC(=O)c2ccccc2Cl)N2CCCC2)cc1 ZINC000005097913 570584622 /nfs/dbraw/zinc/58/46/22/570584622.db2.gz IWFBVGPFJPPTNO-FQEVSTJZSA-N 0 3 371.912 3.973 50 10 FHCAHN COc1ccc2ccc([O-])c(C[N@H+](C[C@H]3CCCO3)C[C@@H]3CCCO3)c2c1 ZINC000047404968 570887840 /nfs/dbraw/zinc/88/78/40/570887840.db2.gz KLSNIUBHKUGBJB-KDURUIRLSA-N 0 3 371.477 3.714 50 10 FHCAHN COc1ccc2ccc([O-])c(C[N@@H+](C[C@H]3CCCO3)C[C@@H]3CCCO3)c2c1 ZINC000047404968 570887841 /nfs/dbraw/zinc/88/78/41/570887841.db2.gz KLSNIUBHKUGBJB-KDURUIRLSA-N 0 3 371.477 3.714 50 10 FHCAHN COc1ccc(OC)c2c1CN(Cc1c(O)ccc3ccccc31)C[C@@H]2O ZINC000029543384 571041570 /nfs/dbraw/zinc/04/15/70/571041570.db2.gz AIRPGKLQFSHMOD-IBGZPJMESA-N 0 3 365.429 3.612 50 10 FHCAHN Cc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c1 ZINC000005098087 571101277 /nfs/dbraw/zinc/10/12/77/571101277.db2.gz OXGNRYXZAWYQHZ-NRFANRHFSA-N 0 3 351.494 3.628 50 10 FHCAHN CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005097675 571101354 /nfs/dbraw/zinc/10/13/54/571101354.db2.gz FJDZAIRDCCTQQL-NRFANRHFSA-N 0 3 369.509 3.573 50 10 FHCAHN [O-]c1ccc(Cl)cc1[C@@H]1CC(c2ccccc2)=NC2(CC[NH2+]CC2)N1 ZINC000065297969 221197569 /nfs/dbraw/zinc/19/75/69/221197569.db2.gz FBIHEUDALQQGRL-SFHVURJKSA-N 0 3 355.869 3.649 50 10 FHCAHN COc1ccc(C)cc1[C@H](C)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000095459024 132211294 /nfs/dbraw/zinc/21/12/94/132211294.db2.gz MUIGABYLDRJCDN-SFHVURJKSA-N 0 3 353.510 3.606 50 10 FHCAHN COc1cccc([O-])c1C[NH2+][C@H]1CCCN(CCCc2ccccc2)C1 ZINC000019794407 526213221 /nfs/dbraw/zinc/21/32/21/526213221.db2.gz JXEGLLNCSCGTJV-IBGZPJMESA-N 0 3 354.494 3.588 50 10 FHCAHN [O-]c1ccccc1C[N@@H+]1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1 ZINC000095380880 570458853 /nfs/dbraw/zinc/45/88/53/570458853.db2.gz SSCZQQFDIVJARL-MTNREXPMSA-N 0 3 370.443 3.733 50 10 FHCAHN [O-]c1ccccc1C[N@H+]1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1 ZINC000095380880 570458854 /nfs/dbraw/zinc/45/88/54/570458854.db2.gz SSCZQQFDIVJARL-MTNREXPMSA-N 0 3 370.443 3.733 50 10 FHCAHN CC(C)Oc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005097676 570584577 /nfs/dbraw/zinc/58/45/77/570584577.db2.gz FJDZAIRDCCTQQL-OAQYLSRUSA-N 0 3 369.509 3.573 50 10 FHCAHN CN(C)c1ccc([C@@H](CNC(=O)Nc2ccc(Cl)cc2)N(C)C)cc1 ZINC000005097873 570676480 /nfs/dbraw/zinc/67/64/80/570676480.db2.gz FSRBJBGJTJNYQQ-GOSISDBHSA-N 0 3 360.889 3.830 50 10 FHCAHN C[C@H]1C(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H]1c1ccc(N(C)C)cc1 ZINC000248063662 571074972 /nfs/dbraw/zinc/07/49/72/571074972.db2.gz QTSVDXZTCFEZTA-AHWCRGGASA-N 0 3 367.537 3.837 50 10 FHCAHN Oc1cc2c(cc1CN1CCC[C@@H]1c1ccc3c(c1)OCCCO3)OCO2 ZINC000012850243 571128639 /nfs/dbraw/zinc/12/86/39/571128639.db2.gz KXUTWNJSZJUBBQ-MRXNPFEDSA-N 0 3 369.417 3.619 50 10 FHCAHN CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3)N3CCCC3)ccc21 ZINC000016838244 571273014 /nfs/dbraw/zinc/27/30/14/571273014.db2.gz YDDMCNIQJPDNAR-JOCHJYFZSA-N 0 3 363.505 3.636 50 10 FHCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCC(c2nnc3ccccn32)CC1 ZINC000014184716 211082358 /nfs/dbraw/zinc/08/23/58/211082358.db2.gz QVDPKBCJZGLPIV-UHFFFAOYSA-N 0 3 358.445 3.968 50 10 FHCAHN COc1ccc(CNCc2ccc(N3CCSCC3)cc2)cc1OC ZINC000048745516 136123710 /nfs/dbraw/zinc/12/37/10/136123710.db2.gz HNJCLCSHJWXKSP-UHFFFAOYSA-N 0 3 358.507 3.547 50 10 FHCAHN CN(C)c1ccc([C@H](CNC(=O)c2ccc(F)c(F)c2)N2CCCC2)cc1 ZINC000005097984 570584605 /nfs/dbraw/zinc/58/46/05/570584605.db2.gz LHGOWBYQEFKTRY-FQEVSTJZSA-N 0 3 373.447 3.598 50 10 FHCAHN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(F)c(F)c2)N2CCCC2)cc1 ZINC000005097983 570584614 /nfs/dbraw/zinc/58/46/14/570584614.db2.gz LHGOWBYQEFKTRY-HXUWFJFHSA-N 0 3 373.447 3.598 50 10 FHCAHN Cc1ccccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005097909 570584562 /nfs/dbraw/zinc/58/45/62/570584562.db2.gz OIZTZKQRXJYBMQ-NRFANRHFSA-N 0 3 351.494 3.628 50 10 FHCAHN O=C(NCc1ccccc1Cl)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000006322911 570645360 /nfs/dbraw/zinc/64/53/60/570645360.db2.gz IVQOJYDAWNDICE-UHFFFAOYSA-N 0 3 358.869 3.574 50 10 FHCAHN CCOc1cccc(CN2CCC[C@@H](C(=O)c3ccccc3OC)C2)c1O ZINC000011932982 570711856 /nfs/dbraw/zinc/71/18/56/570711856.db2.gz OPOKDGFSSQDKQH-MRXNPFEDSA-N 0 3 369.461 3.894 50 10 FHCAHN C[C@H]1[C@H](O)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@H]1c1ccc(N(C)C)cc1 ZINC000248063667 571074976 /nfs/dbraw/zinc/07/49/76/571074976.db2.gz QTSVDXZTCFEZTA-ORDITMOKSA-N 0 3 367.537 3.837 50 10 FHCAHN Cc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)c1 ZINC000008963384 571083962 /nfs/dbraw/zinc/08/39/62/571083962.db2.gz UUUMTIWNTFFRCW-JOCHJYFZSA-N 0 3 363.505 3.554 50 10 FHCAHN Cc1ccc(O)c(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(C)CC2)c1 ZINC000010214015 571123624 /nfs/dbraw/zinc/12/36/24/571123624.db2.gz SBPXKELEWWZYDF-IBGZPJMESA-N 0 3 363.461 3.666 50 10 FHCAHN CN(C)[C@@H](CNC(=O)Nc1cccc(Cl)c1)c1ccc2c(c1)CCN2C ZINC000035597198 571182622 /nfs/dbraw/zinc/18/26/22/571182622.db2.gz BYEQMDYKDBIRKC-IBGZPJMESA-N 0 3 372.900 3.757 50 10 FHCAHN COc1cccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(OC)cc3[O-])C2)c1 ZINC000012595037 220011433 /nfs/dbraw/zinc/01/14/33/220011433.db2.gz REKMWRWPKPTDFJ-QGZVFWFLSA-N 0 3 355.434 3.504 50 10 FHCAHN COc1cccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(OC)cc3[O-])C2)c1 ZINC000012595037 220011436 /nfs/dbraw/zinc/01/14/36/220011436.db2.gz REKMWRWPKPTDFJ-QGZVFWFLSA-N 0 3 355.434 3.504 50 10 FHCAHN COc1cccc([O-])c1C[NH2+][C@@H]1CCCN(CCCc2ccccc2)C1 ZINC000019794406 526212654 /nfs/dbraw/zinc/21/26/54/526212654.db2.gz JXEGLLNCSCGTJV-LJQANCHMSA-N 0 3 354.494 3.588 50 10 FHCAHN CCC(=O)N(c1ccc(OC)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683220 570532233 /nfs/dbraw/zinc/53/22/33/570532233.db2.gz YXJOKHYQPFPUMD-UHFFFAOYSA-N 0 3 368.477 3.808 50 10 FHCAHN CN(C)c1ccc([C@H](CNC(=O)Nc2ccc(Cl)cc2)N(C)C)cc1 ZINC000005097874 570676421 /nfs/dbraw/zinc/67/64/21/570676421.db2.gz FSRBJBGJTJNYQQ-SFHVURJKSA-N 0 3 360.889 3.830 50 10 FHCAHN CCOC(=O)C1(Cc2cccc(F)c2)CC[NH+](Cc2ccccc2[O-])CC1 ZINC000011843775 570710012 /nfs/dbraw/zinc/71/00/12/570710012.db2.gz QIUDWZPLQGLNSQ-UHFFFAOYSA-N 0 3 371.452 3.919 50 10 FHCAHN Cc1nc(CN2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)cs1 ZINC000030002891 571045535 /nfs/dbraw/zinc/04/55/35/571045535.db2.gz ZQXOCANQXYDTTF-UHFFFAOYSA-N 0 3 353.491 3.628 50 10 FHCAHN Cc1cc(C(=O)CN(C)C2CCN(C)CC2)c(C)n1-c1ccc(Cl)cc1 ZINC000003277458 571178394 /nfs/dbraw/zinc/17/83/94/571178394.db2.gz YNSUKKKBRKZWJI-UHFFFAOYSA-N 0 3 373.928 3.956 50 10 FHCAHN COc1ccc(O)c([C@@H](C)NCc2cc(OC)c(OC)cc2SC)c1 ZINC000328595058 534203367 /nfs/dbraw/zinc/20/33/67/534203367.db2.gz JQDQIAQDMARZLC-GFCCVEGCSA-N 0 3 363.479 3.991 50 10 FHCAHN CCOc1cccc(C[NH2+]CCc2c(C)[nH]c3ccc(OC)cc32)c1[O-] ZINC000002513590 570523191 /nfs/dbraw/zinc/52/31/91/570523191.db2.gz UCRNHOZONXNKRZ-UHFFFAOYSA-N 0 3 354.450 3.922 50 10 FHCAHN COc1cccc(C(=O)[C@H]2CCCN(Cc3cccc(OC)c3O)C2)c1 ZINC000012583003 220009606 /nfs/dbraw/zinc/00/96/06/220009606.db2.gz JWYSABMMTSUXPE-INIZCTEOSA-N 0 3 355.434 3.504 50 10 FHCAHN COc1ccc2ccc(O)c(CN3CCN(Cc4cccs4)CC3)c2c1 ZINC000022794552 220399350 /nfs/dbraw/zinc/39/93/50/220399350.db2.gz PZLZDVRJGQNGKI-UHFFFAOYSA-N 0 3 368.502 3.933 50 10 FHCAHN [O-]c1ccc(Cl)cc1[C@H]1CC(c2ccccc2)=NC2(CC[NH2+]CC2)N1 ZINC000065297971 221197202 /nfs/dbraw/zinc/19/72/02/221197202.db2.gz FBIHEUDALQQGRL-GOSISDBHSA-N 0 3 355.869 3.649 50 10 FHCAHN CCc1ccc([C@H](CNC(=O)/C=C\c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000096403013 222120203 /nfs/dbraw/zinc/12/02/03/222120203.db2.gz HZPCFSYKPJFTLN-KLZTUXMASA-N 0 3 365.521 3.747 50 10 FHCAHN CCOc1cccc(CN2CCC[C@H](C(=O)c3ccccc3OC)C2)c1O ZINC000011932983 570711989 /nfs/dbraw/zinc/71/19/89/570711989.db2.gz OPOKDGFSSQDKQH-INIZCTEOSA-N 0 3 369.461 3.894 50 10 FHCAHN C[C@H](c1ccccc1)N(Cc1ccccc1O)C(=O)C[C@H]1CCNC[C@@H]1F ZINC000888101873 948445877 /nfs/dbraw/zinc/44/58/77/948445877.db2.gz QDDVXMAOISBHSF-POAQFYNOSA-N 0 3 370.468 3.820 50 10 FHCAHN CN(C)c1ccc([C@H](CNC(=O)Nc2cccs2)N2CCCC2)cc1 ZINC000022418379 220385067 /nfs/dbraw/zinc/38/50/67/220385067.db2.gz GOESNLOYLNBXCN-KRWDZBQOSA-N 0 3 358.511 3.773 50 10 FHCAHN Cc1noc(C)c1[C@@H]1CCCN1C1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000065498554 221227355 /nfs/dbraw/zinc/22/73/55/221227355.db2.gz DOGHWHKTGIJSKV-SFHVURJKSA-N 0 3 369.465 3.826 50 10 FHCAHN Cc1cc(C)c(O)c(CN2CCC[C@H](C(=O)c3ccc4c(c3)OCO4)C2)c1 ZINC000071748927 221360782 /nfs/dbraw/zinc/36/07/82/221360782.db2.gz ZCYHDTPEDVMDDX-KRWDZBQOSA-N 0 3 367.445 3.833 50 10 FHCAHN Cc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)c1 ZINC000008963383 571083771 /nfs/dbraw/zinc/08/37/71/571083771.db2.gz UUUMTIWNTFFRCW-QFIPXVFZSA-N 0 3 363.505 3.554 50 10 FHCAHN CN(Cc1ccccc1N1CCCCC1)Cc1cc2c(cc1O)OCO2 ZINC000007317976 571264317 /nfs/dbraw/zinc/26/43/17/571264317.db2.gz AUPPSQWIODSSOS-UHFFFAOYSA-N 0 3 354.450 3.743 50 10 FHCAHN CN(C)c1ccc(CNC(=O)c2ccc(CN3CCCCC3)cc2)cc1 ZINC000012633322 220015138 /nfs/dbraw/zinc/01/51/38/220015138.db2.gz RHGZUTYJJWDDMD-UHFFFAOYSA-N 0 3 351.494 3.669 50 10 FHCAHN Cc1cccc(CN2CCc3onc(-c4ccc5c(c4)OCO5)c3C2)c1O ZINC000067909195 221303928 /nfs/dbraw/zinc/30/39/28/221303928.db2.gz SERAFXNPOFFDAV-UHFFFAOYSA-N 0 3 364.401 3.643 50 10 FHCAHN c1nc2ccccc2n1-c1ncccc1CNCc1ccc2c(c1)CCO2 ZINC000020543163 526607133 /nfs/dbraw/zinc/60/71/33/526607133.db2.gz VNWVNLNUVCLXHR-UHFFFAOYSA-N 0 3 356.429 3.645 50 10 FHCAHN CN(C)c1ccc([C@H](CNC(=O)CCc2ccccc2)N2CCCC2)cc1 ZINC000005097998 570584671 /nfs/dbraw/zinc/58/46/71/570584671.db2.gz VAROVGYSVBUEFF-QFIPXVFZSA-N 0 3 365.521 3.639 50 10 FHCAHN C[C@H]1[C@H](O)[C@@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H]1c1ccc(N(C)C)cc1 ZINC000248063665 571074998 /nfs/dbraw/zinc/07/49/98/571074998.db2.gz QTSVDXZTCFEZTA-AOSFDVDRSA-N 0 3 367.537 3.837 50 10 FHCAHN C[C@H]1[C@H](O)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@H]1c1ccc(N(C)C)cc1 ZINC000248063669 571075035 /nfs/dbraw/zinc/07/50/35/571075035.db2.gz QTSVDXZTCFEZTA-WLPKDZNLSA-N 0 3 367.537 3.837 50 10 FHCAHN CN1CCCc2cc([C@H](CNC(=O)c3ccccc3)N3CCCC3)ccc21 ZINC000016838246 571272960 /nfs/dbraw/zinc/27/29/60/571272960.db2.gz YDDMCNIQJPDNAR-QFIPXVFZSA-N 0 3 363.505 3.636 50 10 FHCAHN CCN(CC)c1ccc(CN2CCN(c3ccccc3OC)CC2)c(O)c1 ZINC000023281632 939974615 /nfs/dbraw/zinc/97/46/15/939974615.db2.gz WDSJXDFSLNYSMI-UHFFFAOYSA-N 0 3 369.509 3.569 50 10 FHCAHN CC[C@H]1C[N@H+](Cc2c([O-])ccc3cc(Br)ccc32)CCO1 ZINC000012935498 220045263 /nfs/dbraw/zinc/04/52/63/220045263.db2.gz LHXUNQCNEGPLTG-AWEZNQCLSA-N 0 3 350.256 3.919 50 10 FHCAHN CC[C@H]1C[N@@H+](Cc2c([O-])ccc3cc(Br)ccc32)CCO1 ZINC000012935498 220045265 /nfs/dbraw/zinc/04/52/65/220045265.db2.gz LHXUNQCNEGPLTG-AWEZNQCLSA-N 0 3 350.256 3.919 50 10 FHCAHN CCC(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683550 570532358 /nfs/dbraw/zinc/53/23/58/570532358.db2.gz OWCSRMKSDDOLMD-UHFFFAOYSA-N 0 3 356.441 3.939 50 10 FHCAHN CN(Cc1ccc(Br)cc1)Cc1cc2c(cc1O)OCO2 ZINC000009365338 571106412 /nfs/dbraw/zinc/10/64/12/571106412.db2.gz BGGLBCLHCLFWQX-UHFFFAOYSA-N 0 3 350.212 3.515 50 10 FHCAHN Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1C ZINC000013008189 571323011 /nfs/dbraw/zinc/32/30/11/571323011.db2.gz PZRLJLWYYRQKRD-JOCHJYFZSA-N 0 3 365.521 3.719 50 10 FHCAHN