smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCN1C(=O)c2c(N)ccc3cc4c(c(c32)C1=O)CCCC4 ZINC000026831304 202149140 /nfs/dbraw/zinc/14/91/40/202149140.db2.gz GFJKVLJWVNTYQB-UHFFFAOYSA-N 0 3 337.423 2.458 1 0 EEAFHN S=C(NCCN1CCCC1)Nc1ccc(Br)cn1 ZINC000027076711 202151560 /nfs/dbraw/zinc/15/15/60/202151560.db2.gz WSAWNSKJBYHZEP-UHFFFAOYSA-N 0 3 329.267 2.226 1 0 EEAFHN CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)/C=C\c3ccccc3)C[C@H]1N2C ZINC000028525015 202171855 /nfs/dbraw/zinc/17/18/55/202171855.db2.gz QKTXQEDBXGTOFH-GTUIKHEBSA-N 0 3 329.396 2.410 1 0 EEAFHN CN(C)CCN1C(=O)c2cccc3cc4[nH]c(=O)sc4c(c32)C1=O ZINC000028876740 202178378 /nfs/dbraw/zinc/17/83/78/202178378.db2.gz WOBXCEFTKOEWGX-UHFFFAOYSA-N 0 3 341.392 2.313 1 0 EEAFHN c1ccc(-c2nnc3c4ccccc4c(N4CCNCC4)nn23)cc1 ZINC000103269852 204070252 /nfs/dbraw/zinc/07/02/52/204070252.db2.gz FDIVMSREIKIVCW-UHFFFAOYSA-N 0 3 330.395 2.354 1 0 EEAFHN CC(C)c1cnc(CN(C)[C@@H]2CCN(CCc3cnn(C)c3)C2)o1 ZINC000078892164 463162018 /nfs/dbraw/zinc/16/20/18/463162018.db2.gz KDIQIYVCRBIMND-MRXNPFEDSA-N 0 3 331.464 2.280 1 0 EEAFHN C=C1N=C(C)C(C(=O)OC)[C@H](c2ccc3n[nH]nc3c2)C1C(=O)OC ZINC000026385870 202143036 /nfs/dbraw/zinc/14/30/36/202143036.db2.gz ALROTSWWLJVSQV-WTNDLDAUSA-N 0 3 342.355 2.379 1 0 EEAFHN CN1CCN(Cc2cccc(-c3nc4c(cccc4C(N)=O)[nH]3)c2)CC1 ZINC000026492683 202143542 /nfs/dbraw/zinc/14/35/42/202143542.db2.gz JBHCTBKEANVJGQ-UHFFFAOYSA-N 0 3 349.438 2.076 1 0 EEAFHN CCCN(CCCS(C)(=O)=O)[C@@H]1CCc2c(O)cccc2C1 ZINC000028010680 202163739 /nfs/dbraw/zinc/16/37/39/202163739.db2.gz REHXXYIOTYMGDS-OAHLLOKOSA-N 0 3 325.474 2.396 1 0 EEAFHN CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)cn2)CC1 ZINC000071281374 203089471 /nfs/dbraw/zinc/08/94/71/203089471.db2.gz QARLWQQWNLVURD-UHFFFAOYSA-N 0 3 330.476 2.234 1 0 EEAFHN CC(=O)Nc1ccc(CN2CCN(CC(C)C)[C@@H](CCO)C2)cc1 ZINC000022932716 202096119 /nfs/dbraw/zinc/09/61/19/202096119.db2.gz VFOLNMXCWZJXGM-IBGZPJMESA-N 0 3 333.476 2.170 3 0 EEAFHN CNC(=O)Nc1c(OC)c2ccoc2c(OC)c1OCCN(C)C ZINC000029408911 202186697 /nfs/dbraw/zinc/18/66/97/202186697.db2.gz MTPXQJYDYWYMNG-UHFFFAOYSA-N 0 3 337.376 2.142 1 0 EEAFHN Cc1nc(-c2ccc(C[N@H+]3CCC[C@@H](N(C)C)C3)cc2)[n-]c(=O)c1F ZINC000023338946 212369421 /nfs/dbraw/zinc/36/94/21/212369421.db2.gz IHNTWTRRCTXVOV-MRXNPFEDSA-N 0 3 344.434 2.410 1 0 EEAFHN Cc1nc(-c2ccc(C[N@@H+]3CCC[C@@H](N(C)C)C3)cc2)[n-]c(=O)c1F ZINC000023338946 212369424 /nfs/dbraw/zinc/36/94/24/212369424.db2.gz IHNTWTRRCTXVOV-MRXNPFEDSA-N 0 3 344.434 2.410 1 0 EEAFHN COc1cc(C)c2nc3n[nH]c(C)c3c(NC[C@H]3CNCCO3)c2c1 ZINC000073196883 216362300 /nfs/dbraw/zinc/36/23/00/216362300.db2.gz MDMMKXOMSGCFKD-CYBMUJFWSA-N 0 3 341.415 2.137 1 0 EEAFHN NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)n1 ZINC000101363772 219123846 /nfs/dbraw/zinc/12/38/46/219123846.db2.gz ILSXMIVMEKRQPZ-ZSHCYNCHSA-N 0 3 338.411 2.150 1 0 EEAFHN CN1CCC=C([C@@H]2CN(C(=S)Nc3ccccc3F)CCO2)C1 ZINC000040875877 213396410 /nfs/dbraw/zinc/39/64/10/213396410.db2.gz PUTYLQRIQFVFDQ-INIZCTEOSA-N 0 3 335.448 2.485 1 0 EEAFHN CN1CCC=C([C@@H]2CN(C(=S)Nc3ccc(F)cc3)CCO2)C1 ZINC000040875882 213395880 /nfs/dbraw/zinc/39/58/80/213395880.db2.gz WKNNFHUIZFRHBO-INIZCTEOSA-N 0 3 335.448 2.485 1 0 EEAFHN C[C@H](O)[C@H](C)OC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@@H]2N(C)C1 ZINC000040374155 213293572 /nfs/dbraw/zinc/29/35/72/213293572.db2.gz GOHDSZGHAHFEHG-NAPGPNBUSA-N 0 3 342.439 2.440 1 0 in-vitro EEAFHN C[C@@H](O)[C@H](C)OC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@@H]2N(C)C1 ZINC000040374159 213293502 /nfs/dbraw/zinc/29/35/02/213293502.db2.gz GOHDSZGHAHFEHG-GYJQIRMQSA-N 0 3 342.439 2.440 1 0 EEAFHN CCN(Cc1ccncc1)[C@@H]1CCCN(C(=O)c2cc(C)n[nH]2)C1 ZINC000011664340 211231074 /nfs/dbraw/zinc/23/10/74/211231074.db2.gz QSVRAGHCOWYAPB-MRXNPFEDSA-N 0 3 327.432 2.240 1 0 EEAFHN CCN(Cc1ccncc1)[C@@H]1CCCN(C(=O)c2cc(C)[nH]n2)C1 ZINC000011664340 211231079 /nfs/dbraw/zinc/23/10/79/211231079.db2.gz QSVRAGHCOWYAPB-MRXNPFEDSA-N 0 3 327.432 2.240 1 0 EEAFHN CCOc1cc(OCCN(C)C)nc(NCCCOC(C)C)n1 ZINC000040876381 213396088 /nfs/dbraw/zinc/39/60/88/213396088.db2.gz WKONIARZIOYCMA-UHFFFAOYSA-N 0 3 326.441 2.043 1 0 EEAFHN CN1CCN(Cc2ccc(-c3ccc4ccn(C(N)=O)c4n3)cc2)CC1 ZINC000103236257 219273846 /nfs/dbraw/zinc/27/38/46/219273846.db2.gz JKGMZEORGIKORD-UHFFFAOYSA-N 0 3 349.438 2.378 1 0 EEAFHN CSCCOc1ccc2c(N3CCNCC3)cc(=O)oc2c1C ZINC000049942655 132177949 /nfs/dbraw/zinc/17/79/49/132177949.db2.gz VKYRRPXGGJFIQZ-UHFFFAOYSA-N 0 3 334.441 2.253 1 0 EEAFHN CO[C@@H]1Cc2c(cnn2C)C2(CCN(Cc3ccccc3)CC2)O1 ZINC000072116877 216012698 /nfs/dbraw/zinc/01/26/98/216012698.db2.gz QHMYMCFFVCWDKG-SFHVURJKSA-N 0 3 327.428 2.457 1 0 EEAFHN Nc1nc2c3cc(C(F)(F)F)ccc3oc2c(N2CCNCC2)n1 ZINC000073195765 216362247 /nfs/dbraw/zinc/36/22/47/216362247.db2.gz FKSXFVMOLHTXSI-UHFFFAOYSA-N 0 3 337.305 2.387 1 0 EEAFHN CCN(Cc1ccncc1)[C@H]1CCCN(C(=O)c2cnsn2)C1 ZINC000012449263 279241678 /nfs/dbraw/zinc/24/16/78/279241678.db2.gz UOWBRWMOGYBYBQ-AWEZNQCLSA-N 0 3 331.445 2.060 1 0 EEAFHN COc1ccccc1NC(=S)N1CCO[C@H](C2=CCCN(C)C2)C1 ZINC000040879898 213396946 /nfs/dbraw/zinc/39/69/46/213396946.db2.gz FLBPYDBQECBQLV-KRWDZBQOSA-N 0 3 347.484 2.355 1 0 EEAFHN CCNc1nc(N2CCCN(C)CC2)nc2cc(OC)c(OC)cc21 ZINC000036382569 213092745 /nfs/dbraw/zinc/09/27/45/213092745.db2.gz ZPGSQOKCCPVAQI-UHFFFAOYSA-N 0 3 345.447 2.221 1 0 EEAFHN CCCN1CCC[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1 ZINC000052913671 214155141 /nfs/dbraw/zinc/15/51/41/214155141.db2.gz VJANRDVJTYOXQP-LBPRGKRZSA-N 0 3 341.814 2.408 1 0 EEAFHN c1ccc(CN2CCN(Cc3ccccc3)[C@H](C3=NCCN3)C2)cc1 ZINC000055906551 214347620 /nfs/dbraw/zinc/34/76/20/214347620.db2.gz LWONSXGMCCEMHH-FQEVSTJZSA-N 0 3 334.467 2.375 1 0 EEAFHN COc1cc2c(cc1OC)[C@]13C[C@@H](OC)CCC1=CCN3C[C@H]2O ZINC000084153817 560046267 /nfs/dbraw/zinc/04/62/67/560046267.db2.gz OKOWTOMZIDGJAC-CRFBAAHOSA-N 0 3 331.412 2.387 1 0 biogenic,in-vitro EEAFHN CN(Cc1cnc(N)nc1)[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000020205938 212112593 /nfs/dbraw/zinc/11/25/93/212112593.db2.gz ILFLCUMMLLHEFT-MRXNPFEDSA-N 0 3 329.423 2.294 1 0 EEAFHN CSCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000103268994 219280562 /nfs/dbraw/zinc/28/05/62/219280562.db2.gz NPNYNQBJHKFRMK-WNRNVDISSA-N 0 3 347.436 2.093 1 0 EEAFHN COC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCSCC1 ZINC000004337430 210174960 /nfs/dbraw/zinc/17/49/60/210174960.db2.gz HMHPERNULMFPHQ-UHFFFAOYSA-N 0 3 347.440 2.332 3 0 EEAFHN CN1[C@@H](c2ccccc2F)[C@@H](CNCc2ccc(CO)o2)C[C@H]1CO ZINC000039372146 213234997 /nfs/dbraw/zinc/23/49/97/213234997.db2.gz PRIJUVPQAMZNNT-BIENJYKASA-N 0 3 348.418 2.055 1 0 EEAFHN NC(=O)c1cccc2nc(-c3cccc(CN4CCOCC4)c3)[nH]c21 ZINC000026491799 581100583 /nfs/dbraw/zinc/10/05/83/581100583.db2.gz CMBUUWJUNUVXHT-UHFFFAOYSA-N 0 3 336.395 2.161 1 0 EEAFHN C[C@@H](Cc1ccc2c(c1)OCO2)c1cn(CCN2CCCC2)nn1 ZINC000091858367 218077962 /nfs/dbraw/zinc/07/79/62/218077962.db2.gz RFUJJTNBNFZVIT-AWEZNQCLSA-N 0 3 328.416 2.449 1 0 EEAFHN CO[C@H]1Cc2c(cnn2C)C2(CCN(Cc3ccccc3)CC2)O1 ZINC000053295954 214175739 /nfs/dbraw/zinc/17/57/39/214175739.db2.gz QHMYMCFFVCWDKG-GOSISDBHSA-N 0 3 327.428 2.457 1 0 EEAFHN O=C1[N-]C(=O)c2c1c1c(cc2[C@@H]2CCC[NH2+]C2)[nH]c2ccc(O)cc21 ZINC000036161188 213074827 /nfs/dbraw/zinc/07/48/27/213074827.db2.gz XYFALEZTWVAUGS-SECBINFHSA-N 0 3 335.363 2.377 1 0 EEAFHN CCCc1c[nH]c([C@@H]2Cc3cc(OC)ccc3N2C(=O)[C@H](C)N)n1 ZINC000027519720 202156120 /nfs/dbraw/zinc/15/61/20/202156120.db2.gz ARUVKVSJIGMFGP-ZBEGNZNMSA-N 0 3 328.416 2.348 1 0 EEAFHN CC(C)(C)NCC(=O)N1CC[C@H]1C(=O)c1nc2ccccc2s1 ZINC000028455271 202171407 /nfs/dbraw/zinc/17/14/07/202171407.db2.gz YOKPIHSZQNQBJC-LBPRGKRZSA-N 0 3 331.441 2.468 1 0 EEAFHN CCNc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1 ZINC000034029600 202271925 /nfs/dbraw/zinc/27/19/25/202271925.db2.gz KGAAVMQKNCVQOT-UHFFFAOYSA-N 0 3 345.468 2.361 1 0 EEAFHN Cc1nc(-c2ccc(C[N@H+]3CCC[C@H](N(C)C)C3)cc2)[n-]c(=O)c1F ZINC000023338948 212368734 /nfs/dbraw/zinc/36/87/34/212368734.db2.gz IHNTWTRRCTXVOV-INIZCTEOSA-N 0 3 344.434 2.410 1 0 EEAFHN Cc1nc(-c2ccc(C[N@@H+]3CCC[C@H](N(C)C)C3)cc2)[n-]c(=O)c1F ZINC000023338948 212368737 /nfs/dbraw/zinc/36/87/37/212368737.db2.gz IHNTWTRRCTXVOV-INIZCTEOSA-N 0 3 344.434 2.410 1 0 EEAFHN CCN(CCN(C)C)C(=O)Cn1ncc2c1-c1cc(C)ccc1OC2 ZINC000005083558 276344274 /nfs/dbraw/zinc/34/42/74/276344274.db2.gz RWCDEBUGRIQNTE-UHFFFAOYSA-N 0 3 342.443 2.161 3 0 EEAFHN c1nc(Nc2cccc(N3CCNCC3)n2)sc1-c1cncnc1 ZINC000034837786 132388536 /nfs/dbraw/zinc/38/85/36/132388536.db2.gz UOSJYZIEZUKMHD-UHFFFAOYSA-N 0 3 339.428 2.148 1 0 EEAFHN CC[C@H](C)[C@H](N)C(=O)N1CC[C@H]1C(=O)c1nc2ccccc2s1 ZINC000028395368 202170773 /nfs/dbraw/zinc/17/07/73/202170773.db2.gz WXLHATMSVASNCW-JKOKRWQUSA-N 0 3 331.441 2.453 1 0 EEAFHN CN(C)CCN1C(=O)c2cccc3c(-n4cccn4)ccc(c32)C1=O ZINC000103230297 204066838 /nfs/dbraw/zinc/06/68/38/204066838.db2.gz QUYZTGDUYNTKBR-UHFFFAOYSA-N 0 3 334.379 2.183 1 0 EEAFHN O=C1[N-]C(=O)c2c1c1c(cc2[C@H]2CCC[NH2+]C2)[nH]c2ccc(O)cc21 ZINC000036161192 202317915 /nfs/dbraw/zinc/31/79/15/202317915.db2.gz XYFALEZTWVAUGS-VIFPVBQESA-N 0 3 335.363 2.377 1 0 EEAFHN O=C(/C=C/c1ccco1)Nc1ccc([O-])c(NC(=O)[C@@H]2CCC[NH2+]2)c1 ZINC000103177647 204064252 /nfs/dbraw/zinc/06/42/52/204064252.db2.gz IFEPWEAGLDRSND-OWNNVSBGSA-N 0 3 341.367 2.328 1 0 EEAFHN c1cc(NC2=NCCN2)cc2c1-c1ccc(NC3=NCCN3)cc1C2 ZINC000029132856 202181607 /nfs/dbraw/zinc/18/16/07/202181607.db2.gz WDXHQTQUDVVWOS-UHFFFAOYSA-N 0 3 332.411 2.000 1 0 EEAFHN CC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]1C(C)C ZINC000030880333 202200781 /nfs/dbraw/zinc/20/07/81/202200781.db2.gz MOSKAHDRDSYXQM-BZSNNMDCSA-N 0 3 337.508 2.045 1 0 EEAFHN CCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C ZINC000028250152 202167641 /nfs/dbraw/zinc/16/76/41/202167641.db2.gz BKZJUXQQYKNDDO-CYBMUJFWSA-N 0 3 337.851 2.383 1 0 EEAFHN O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1 ZINC000003956249 210095642 /nfs/dbraw/zinc/09/56/42/210095642.db2.gz HBEIXDKTEYFLAR-KRWDZBQOSA-N 0 3 343.456 2.061 1 0 EEAFHN CN(C)CCN1C(=O)c2cccc3cc4nc(N)sc4c(c32)C1=O ZINC000028342416 212616287 /nfs/dbraw/zinc/61/62/87/212616287.db2.gz CVJHVEKGIYGWFX-UHFFFAOYSA-N 0 3 340.408 2.189 1 0 in-vivo EEAFHN CCN(Cc1ccncc1)[C@H]1CCCN(C(=O)c2cc(C)n[nH]2)C1 ZINC000011664341 279241644 /nfs/dbraw/zinc/24/16/44/279241644.db2.gz QSVRAGHCOWYAPB-INIZCTEOSA-N 0 3 327.432 2.240 1 0 EEAFHN CCN(Cc1ccncc1)[C@H]1CCCN(C(=O)c2cc(C)[nH]n2)C1 ZINC000011664341 279241645 /nfs/dbraw/zinc/24/16/45/279241645.db2.gz QSVRAGHCOWYAPB-INIZCTEOSA-N 0 3 327.432 2.240 1 0 EEAFHN CN1CCN(Cc2ccc(-c3nc4c(cccc4C(N)=O)[nH]3)cc2)CC1 ZINC000026489932 581098815 /nfs/dbraw/zinc/09/88/15/581098815.db2.gz FIYMDYYTMPMPSL-UHFFFAOYSA-N 0 3 349.438 2.076 1 0 EEAFHN CC(C)(CNC(=O)Cc1ccccc1)NC[C@H](O)c1ccccc1 ZINC000040504358 213325873 /nfs/dbraw/zinc/32/58/73/213325873.db2.gz RFFZVJURAULFTN-SFHVURJKSA-N 0 3 326.440 2.447 1 0 EEAFHN Nc1nc2c(oc3cccc(C(F)(F)F)c32)c(N2CCNCC2)n1 ZINC000073195764 216361867 /nfs/dbraw/zinc/36/18/67/216361867.db2.gz HDWGNZSHRFNVHN-UHFFFAOYSA-N 0 3 337.305 2.387 1 0 EEAFHN COc1cc(C)c2nc3n[nH]c(C)c3c(NC[C@@H]3CNCCO3)c2c1 ZINC000073196882 216362345 /nfs/dbraw/zinc/36/23/45/216362345.db2.gz MDMMKXOMSGCFKD-ZDUSSCGKSA-N 0 3 341.415 2.137 1 0 EEAFHN COc1ccc(NC(=S)N2CCO[C@H](C3=CCCN(C)C3)C2)cc1 ZINC000040879915 213397898 /nfs/dbraw/zinc/39/78/98/213397898.db2.gz FRVVRIWPLGATRV-KRWDZBQOSA-N 0 3 347.484 2.355 1 0 EEAFHN CC(C)(CNC(=O)Cc1ccccc1)NC[C@@H](O)c1ccccc1 ZINC000040504361 213325738 /nfs/dbraw/zinc/32/57/38/213325738.db2.gz RFFZVJURAULFTN-GOSISDBHSA-N 0 3 326.440 2.447 1 0 EEAFHN C[C@H](Cc1ccc2c(c1)OCO2)c1cn(CCN2CCCC2)nn1 ZINC000091858371 218078888 /nfs/dbraw/zinc/07/88/88/218078888.db2.gz RFUJJTNBNFZVIT-CQSZACIVSA-N 0 3 328.416 2.449 1 0 EEAFHN O[C@H]1[C@@H](NC[C@@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1 ZINC000012356133 211353704 /nfs/dbraw/zinc/35/37/04/211353704.db2.gz STBHTUOPFMOXDX-LPWQTFTOSA-N 0 3 341.407 2.387 1 0 EEAFHN Clc1ccc(Nc2nc(N3CCNCC3)nc3nc[nH]c32)cc1 ZINC000053313112 132187314 /nfs/dbraw/zinc/18/73/14/132187314.db2.gz ZIDMESINDLDLNF-UHFFFAOYSA-N 0 3 329.795 2.160 1 0 EEAFHN CC(C)N1CCN(Cc2cc3c(cc2Cl)OCO3)C[C@H]1CCO ZINC000104549695 219394412 /nfs/dbraw/zinc/39/44/12/219394412.db2.gz NOWUGUFGOPPHSG-CQSZACIVSA-N 0 3 340.851 2.346 3 0 EEAFHN COc1cc2nc(N(C)C)nc(NC3CCN(C)CC3)c2cc1OC ZINC000036382565 213092578 /nfs/dbraw/zinc/09/25/78/213092578.db2.gz XLDKAPYGJVCXCU-UHFFFAOYSA-N 0 3 345.447 2.219 1 0 EEAFHN COc1cc(C)c2nc3n[nH]c(C)c3c(CN3CC[C@@H](O)C3)c2c1 ZINC000073157523 216358787 /nfs/dbraw/zinc/35/87/87/216358787.db2.gz LPMLXYRXWMPONQ-GFCCVEGCSA-N 0 3 326.400 2.303 1 0 EEAFHN Cc1nc(CN)cc(N2CCN(c3nc4ccccc4s3)CC2)n1 ZINC000039466484 132397268 /nfs/dbraw/zinc/39/72/68/132397268.db2.gz NLQIBUZEULAAHP-UHFFFAOYSA-N 0 3 340.456 2.180 1 0 EEAFHN CC(C)CN1CCN(Cc2cccc3nccnc23)C[C@@H]1CCO ZINC000019758227 212062350 /nfs/dbraw/zinc/06/23/50/212062350.db2.gz PSVZCRAAAHBJED-KRWDZBQOSA-N 0 3 328.460 2.154 3 0 EEAFHN CN1CCN(Cc2ccc(Cl)cc2Cl)[C@@H](C2=NCCN2)C1 ZINC000169306742 529774089 /nfs/dbraw/zinc/77/40/89/529774089.db2.gz QFCJEMBKXJNJTL-CQSZACIVSA-N 0 3 327.259 2.111 1 0 EEAFHN C=C1N=C(C)C(C(=O)OC)[C@@H](c2ccc3n[nH]nc3c2)C1C(=O)OC ZINC000100028545 219088761 /nfs/dbraw/zinc/08/87/61/219088761.db2.gz ALROTSWWLJVSQV-XERWBJCMSA-N 0 3 342.355 2.379 1 0 EEAFHN O=C1c2ccc(C3=NCCN3)cc2S(=O)(=O)c2ccc(Cl)cc21 ZINC000013755803 211631850 /nfs/dbraw/zinc/63/18/50/211631850.db2.gz VMRKITUFBCAJLW-UHFFFAOYSA-N 0 3 346.795 2.067 1 0 EEAFHN CCN(Cc1ccncc1)[C@@H]1CCCN(C(=O)c2cnsn2)C1 ZINC000012449262 285122438 /nfs/dbraw/zinc/12/24/38/285122438.db2.gz UOWBRWMOGYBYBQ-CQSZACIVSA-N 0 3 331.445 2.060 1 0 EEAFHN CC(C)Cc1ccc(C2=NN(CN3CCNCC3)C(=O)CC2)cc1 ZINC000049803099 214033115 /nfs/dbraw/zinc/03/31/15/214033115.db2.gz IASNOPLQAIQXAJ-UHFFFAOYSA-N 0 3 328.460 2.074 1 0 EEAFHN CC(=O)O[C@H]1C[C@@H]2C[C@H](OC(=O)/C=C/c3ccccc3)C[C@H]1N2C ZINC000095908910 560057693 /nfs/dbraw/zinc/05/76/93/560057693.db2.gz QKTXQEDBXGTOFH-HZENTTGOSA-N 0 3 329.396 2.410 1 0 biogenic,in-vitro EEAFHN COc1ccc(NC(=S)N2CCO[C@@H](C3=CCCN(C)C3)C2)cc1 ZINC000040879921 213397070 /nfs/dbraw/zinc/39/70/70/213397070.db2.gz FRVVRIWPLGATRV-QGZVFWFLSA-N 0 3 347.484 2.355 1 0 EEAFHN CNCc1cc(NC(=O)Nc2cccc3c2[C@@H]2CCCN2C3=O)n[nH]1 ZINC000012354936 211353686 /nfs/dbraw/zinc/35/36/86/211353686.db2.gz CSEMLDOWPBRBHH-ZDUSSCGKSA-N 0 3 340.387 2.064 1 0 EEAFHN CC(C)c1cnc(CN(C)[C@H]2CCN(CCc3cnn(C)c3)C2)o1 ZINC000078892171 463160839 /nfs/dbraw/zinc/16/08/39/463160839.db2.gz KDIQIYVCRBIMND-INIZCTEOSA-N 0 3 331.464 2.280 1 0 EEAFHN OC[C@@H]1CCCCN1CCn1ccnc1-c1nc2ccccc2[nH]1 ZINC000071497996 203098433 /nfs/dbraw/zinc/09/84/33/203098433.db2.gz BPFNOXGNXWJAQX-AWEZNQCLSA-N 0 3 325.416 2.273 1 0 EEAFHN Cc1ccc2nc3c(O)n(CCCN4CCN(C)CC4)cnc-3c2c1 ZINC000101260745 204003793 /nfs/dbraw/zinc/00/37/93/204003793.db2.gz FKJOQOPZCRPFQN-UHFFFAOYSA-N 0 3 339.443 2.188 1 0 EEAFHN COc1cc(C[C@@H]2NCCc3nc(N)sc32)cc(OC)c1OC ZINC000011422493 201808911 /nfs/dbraw/zinc/80/89/11/201808911.db2.gz WCLVWYZGFNFOGA-NSHDSACASA-N 0 3 335.429 2.181 1 0 EEAFHN CN1CCCN(c2nc(N)nc3c4cc(Cl)cnc4oc32)CC1 ZINC000073161363 203258372 /nfs/dbraw/zinc/25/83/72/203258372.db2.gz RJVDCNQAKCLXBN-UHFFFAOYSA-N 0 3 332.795 2.149 1 0 EEAFHN C[C@@H](O)[C@@H](C)OC(=O)[C@@H]1C[C@H]2c3cccc4[nH]cc(c43)C[C@H]2N(C)C1 ZINC000029485291 202187834 /nfs/dbraw/zinc/18/78/34/202187834.db2.gz GOHDSZGHAHFEHG-VIXOLBLUSA-N 0 3 342.439 2.440 1 0 EEAFHN C[C@@H](O)[C@H](C)OC(=O)[C@@H]1C[C@H]2c3cccc4[nH]cc(c43)C[C@H]2N(C)C1 ZINC000029485297 202188023 /nfs/dbraw/zinc/18/80/23/202188023.db2.gz GOHDSZGHAHFEHG-FETDOPKISA-N 0 3 342.439 2.440 1 0 EEAFHN Cc1cc([N-]c2nc(CC[NH3+])cn3c(-c4cn[nH]c4)cnc23)sn1 ZINC000072109645 203162756 /nfs/dbraw/zinc/16/27/56/203162756.db2.gz XQFHODAQACCOEF-UHFFFAOYSA-N 0 3 340.416 2.129 1 0 EEAFHN O=C1CCN(Cc2ccccc2)CCN1[C@H](CO)Cc1ccccc1 ZINC000012474397 211390867 /nfs/dbraw/zinc/39/08/67/211390867.db2.gz SAZXWWGVXQPTQQ-FQEVSTJZSA-N 0 3 338.451 2.325 3 0 EEAFHN C[C@@H]1CN(CCC(=O)NCCc2cccnc2)Cc2ccccc2O1 ZINC000012034486 211281466 /nfs/dbraw/zinc/28/14/66/211281466.db2.gz REELUDSAEMGFOW-MRXNPFEDSA-N 0 3 339.439 2.414 1 0 EEAFHN CC1(C)Cc2c(c3c(n2-c2ccc(C(N)=O)cc2)CNCC3)C(=O)C1 ZINC000169307786 527771797 /nfs/dbraw/zinc/77/17/97/527771797.db2.gz QEIFWHGXYQFXRO-UHFFFAOYSA-N 0 3 337.423 2.377 1 0 EEAFHN CCOC(=O)C(=O)Nc1cc(N2CCc3ccccc3C2)cc(C)n1 ZINC000013489847 135701263 /nfs/dbraw/zinc/70/12/63/135701263.db2.gz RLVQGJIROUBSPL-UHFFFAOYSA-N 0 3 339.395 2.454 1 0 EEAFHN C[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@H](C)N1 ZINC000028824483 135741860 /nfs/dbraw/zinc/74/18/60/135741860.db2.gz HKZPHZQYERFYSY-BETUJISGSA-N 0 3 325.416 2.103 1 0 EEAFHN c1cc2c(nccc2-c2cnc(N3CCCC3)c(N3CCNCC3)n2)[nH]1 ZINC000045391628 581092458 /nfs/dbraw/zinc/09/24/58/581092458.db2.gz OGPFJRNUCSCJQP-UHFFFAOYSA-N 0 3 349.442 2.030 1 0 EEAFHN CCCOc1ccc2c(c1)CCN[C@H]2c1ccc(S(N)(=O)=O)cc1 ZINC000084653834 217626607 /nfs/dbraw/zinc/62/66/07/217626607.db2.gz LCSOKKPGIKPBDO-SFHVURJKSA-N 0 3 346.452 2.358 1 0 EEAFHN CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCc1cccs1 ZINC000020531734 212145019 /nfs/dbraw/zinc/14/50/19/212145019.db2.gz KZQREQWBIRPELC-UHFFFAOYSA-N 0 3 348.468 2.135 1 0 EEAFHN CC(C)NC(N)=[NH+]c1nc([O-])cn1-c1cccc(Cl)c1Cl ZINC000102003449 219179727 /nfs/dbraw/zinc/17/97/27/219179727.db2.gz DCDBUNSKHMRDAF-UHFFFAOYSA-N 0 3 328.203 2.218 1 0 EEAFHN COc1cc(C[C@H]2NCCc3nc(N)sc32)cc(OC)c1OC ZINC000003940886 210094199 /nfs/dbraw/zinc/09/41/99/210094199.db2.gz WCLVWYZGFNFOGA-LLVKDONJSA-N 0 3 335.429 2.181 1 0 EEAFHN COc1cccc([C@H]2CN(C(=O)c3noc4c3CCCC4)C[C@@H]2N)c1 ZINC000091645372 218039181 /nfs/dbraw/zinc/03/91/81/218039181.db2.gz YFRFMTQWIRFQGA-CVEARBPZSA-N 0 3 341.411 2.129 1 0 EEAFHN c1cc(Nc2ccc(NC3=NCCN3)cc2)ccc1NC1=NCCN1 ZINC000013836783 211648976 /nfs/dbraw/zinc/64/89/76/211648976.db2.gz AJWTXSLKVJNYAB-UHFFFAOYSA-N 0 3 335.415 2.172 1 0 in-vitro EEAFHN CN1CCC=C([C@H]2CN(C(=S)Nc3ccccc3F)CCO2)C1 ZINC000040875879 213395619 /nfs/dbraw/zinc/39/56/19/213395619.db2.gz PUTYLQRIQFVFDQ-MRXNPFEDSA-N 0 3 335.448 2.485 1 0 EEAFHN O=S(=O)(c1ccccc1)c1cccc2oc(N3CCNCC3)nc21 ZINC000040392847 213297075 /nfs/dbraw/zinc/29/70/75/213297075.db2.gz JDESGJUPIXKIGD-UHFFFAOYSA-N 0 3 343.408 2.070 1 0 EEAFHN CN1CCC=C([C@H]2CN(C(=S)Nc3ccc(F)cc3)CCO2)C1 ZINC000040875885 213396026 /nfs/dbraw/zinc/39/60/26/213396026.db2.gz WKNNFHUIZFRHBO-MRXNPFEDSA-N 0 3 335.448 2.485 1 0 EEAFHN Cc1c(C(=O)N2CCCC2)sc2ncnc(NCCN(C)C)c12 ZINC000012126977 211300715 /nfs/dbraw/zinc/30/07/15/211300715.db2.gz GMBFFSJUAHLAQM-UHFFFAOYSA-N 0 3 333.461 2.209 1 0 EEAFHN O=S(=O)(c1ccccc1)N1CCC2(CN(c3ccncc3)C2)CC1 ZINC000004238159 210148153 /nfs/dbraw/zinc/14/81/53/210148153.db2.gz WJYGGQFASPHFTF-UHFFFAOYSA-N 0 3 343.452 2.373 1 0 EEAFHN CC(C)OCCCNc1nc(OCCN(C)C)cc(OC(C)C)n1 ZINC000040878422 213396394 /nfs/dbraw/zinc/39/63/94/213396394.db2.gz PQORHIODPWXLTR-UHFFFAOYSA-N 0 3 340.468 2.431 1 0 EEAFHN C[C@@H](c1ccc(-c2cncnc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000014948178 211774471 /nfs/dbraw/zinc/77/44/71/211774471.db2.gz GZGFXEZECQSUJX-ZLIFDBKOSA-N 0 3 328.391 2.145 1 0 EEAFHN C[C@@H](OC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@@H]2N(C)C1)[C@H](C)O ZINC000040374147 213293219 /nfs/dbraw/zinc/29/32/19/213293219.db2.gz GOHDSZGHAHFEHG-GLYSNPQVSA-N 0 3 342.439 2.440 1 0 EEAFHN [NH3+]CCCCN(Cc1nc2ccccc2[nH]1)Cc1ncccc1[O-] ZINC000066076850 215006963 /nfs/dbraw/zinc/00/69/63/215006963.db2.gz JJGIMBLFDDBAOR-UHFFFAOYSA-N 0 3 325.416 2.405 1 0 EEAFHN [NH3+]CCCC(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1[O-] ZINC000103178669 219266684 /nfs/dbraw/zinc/26/66/84/219266684.db2.gz WRXQUJCYZPVKDI-SOFGYWHQSA-N 0 3 329.356 2.315 1 0 EEAFHN COc1cccc(NC(=S)N2CCO[C@@H](C3=CCCN(C)C3)C2)c1 ZINC000040879911 213396799 /nfs/dbraw/zinc/39/67/99/213396799.db2.gz KDZOZIJJZTVFLL-QGZVFWFLSA-N 0 3 347.484 2.355 1 0 EEAFHN CN(C)CCNC(=O)c1[nH]c(C(F)(F)F)nc1-c1ccccc1 ZINC000072141099 216027206 /nfs/dbraw/zinc/02/72/06/216027206.db2.gz ULNXOXUQTJHTPG-UHFFFAOYSA-N 0 3 326.322 2.387 3 0 EEAFHN Cc1cnc(NCCCN2CCN(C)CC2)c2c3c[nH]ccc-3nc21 ZINC000101219892 219120194 /nfs/dbraw/zinc/12/01/94/219120194.db2.gz QEYFRGRTOCNGLN-UHFFFAOYSA-N 0 3 338.459 2.421 1 0 EEAFHN CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CNCC(OC)OC ZINC000029128195 202182211 /nfs/dbraw/zinc/18/22/11/202182211.db2.gz KGCAQBRBCVWBSF-APWZRJJASA-N 0 3 334.460 2.021 1 0 EEAFHN O=c1cc(N2CCNCC2)c2ccc(OCc3cccnc3)cc2o1 ZINC000049942648 132177801 /nfs/dbraw/zinc/17/78/01/132177801.db2.gz RUNHKDDAAIZZNP-UHFFFAOYSA-N 0 3 337.379 2.177 1 0 EEAFHN CN(C)CC[C@@H]1CN(C)C(=S)c2cc(Br)cnc2O1 ZINC000026290262 202141441 /nfs/dbraw/zinc/14/14/41/202141441.db2.gz YDOUHTHUKILQDC-SNVBAGLBSA-N 0 3 344.278 2.164 1 0 EEAFHN CN(Cc1cnc(N)nc1)[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000020205942 212112463 /nfs/dbraw/zinc/11/24/63/212112463.db2.gz ILFLCUMMLLHEFT-INIZCTEOSA-N 0 3 329.423 2.294 1 0 EEAFHN CCOC(=O)[C@H]1[C@H](C(=O)OCC)CN(C)[C@H](C)[C@@H]1c1ccccc1 ZINC000028464669 202171124 /nfs/dbraw/zinc/17/11/24/202171124.db2.gz PLIBPCZWAZTVBS-DZUCGIPZSA-N 0 3 333.428 2.463 1 0 EEAFHN CC(C)(C)[C@H]1CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1 ZINC000084738988 132820551 /nfs/dbraw/zinc/82/05/51/132820551.db2.gz ITZAPORCNAKHLS-OAHLLOKOSA-N 0 3 339.443 2.114 1 0 EEAFHN CNCC(=O)Nc1ccc([C@@H]2NC(=O)C(C)(C)c3ccccc32)cc1 ZINC000033823795 202269712 /nfs/dbraw/zinc/26/97/12/202269712.db2.gz DFNNFJVYZRZOGF-SFHVURJKSA-N 0 3 337.423 2.341 1 0 EEAFHN COc1c([O-])ccc2cc3[n+](cc21)C[C@H](O)c1cc2c(cc1-3)OCO2 ZINC000014765594 560225943 /nfs/dbraw/zinc/22/59/43/560225943.db2.gz LQGRWSKECPQNES-INIZCTEOSA-O 0 3 338.339 2.284 1 0 biogenic,in-vitro EEAFHN CNC(=C[N+](=O)[O-])NCCSCc1cc(C)c(CN(C)C)s1 ZINC000039341927 213233747 /nfs/dbraw/zinc/23/37/47/213233747.db2.gz BCKYGIJBLHQHDS-NTEUORMPSA-N 0 3 344.506 2.236 1 0 EEAFHN O=C1[N-]C(=O)C2(CC[NH+](CC[C@H]3Cc4ccccc4C(=O)C3)CC2)N1 ZINC000028468529 212620453 /nfs/dbraw/zinc/62/04/53/212620453.db2.gz GFBHXJNBKTVEMY-ZDUSSCGKSA-N 0 3 341.411 2.336 1 0 EEAFHN O=C1[C@@H]2Cc3ccccc3CN2C(=S)N1CCN1CCCCC1 ZINC000028523915 212622626 /nfs/dbraw/zinc/62/26/26/212622626.db2.gz IMLAHLVKCVWMCT-INIZCTEOSA-N 0 3 329.469 2.026 1 0 EEAFHN Cc1cccc(C)c1OC[C@H](C)Nc1nc(N)nc2c1CCNC2 ZINC000067642326 215171934 /nfs/dbraw/zinc/17/19/34/215171934.db2.gz DJERMENRYNCZBU-ZDUSSCGKSA-N 0 3 327.432 2.201 1 0 EEAFHN C/C=C1\CN2CC[C@]34C(=O)c5ccccc5N3[C@@H](C(=O)OC)[C@@H]1C[C@@H]24 ZINC000085506202 560074624 /nfs/dbraw/zinc/07/46/24/560074624.db2.gz PPYARVBMTFPVQA-UCMPRTJASA-N 0 3 338.407 2.024 1 0 biogenic,in-vitro EEAFHN c1cnc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)nc1 ZINC000066258300 215027974 /nfs/dbraw/zinc/02/79/74/215027974.db2.gz JKTXFSHXVQZAHI-UHFFFAOYSA-N 0 3 330.461 2.450 1 0 EEAFHN CN(C)CC[C@H]1CN(C)C(=S)c2cc(Br)cnc2O1 ZINC000026290266 517907968 /nfs/dbraw/zinc/90/79/68/517907968.db2.gz YDOUHTHUKILQDC-JTQLQIEISA-N 0 3 344.278 2.164 1 0 EEAFHN CN1CCN(CCCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000019367808 212023104 /nfs/dbraw/zinc/02/31/04/212023104.db2.gz QBNSFPUTIZQTEI-UHFFFAOYSA-N 0 3 338.459 2.319 1 0 EEAFHN COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)C=CC1=CCN3C[C@@H]2O ZINC000085730798 560066853 /nfs/dbraw/zinc/06/68/53/560066853.db2.gz QWWCVLZNFFVFTR-IYJAJMOOSA-N 0 3 329.396 2.163 1 0 biogenic,in-vitro EEAFHN CN1CCN(Cc2ccc(Cl)cc2Cl)C[C@@H]1C1=NCCN1 ZINC000055906563 214347809 /nfs/dbraw/zinc/34/78/09/214347809.db2.gz SZWREMOBIUBYDP-CQSZACIVSA-N 0 3 327.259 2.111 1 0 EEAFHN CCOC(=O)c1noc2nc(C)nc(NCCN3CCC(C)CC3)c21 ZINC000021539140 212231357 /nfs/dbraw/zinc/23/13/57/212231357.db2.gz QSZHYIBCZDCNSS-UHFFFAOYSA-N 0 3 347.419 2.247 1 0 EEAFHN CC(C)N1CCN(Cc2cc3c(cc2Cl)OCO3)C[C@@H]1CCO ZINC000022932852 212336301 /nfs/dbraw/zinc/33/63/01/212336301.db2.gz NOWUGUFGOPPHSG-AWEZNQCLSA-N 0 3 340.851 2.346 3 0 EEAFHN C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000014947691 581095219 /nfs/dbraw/zinc/09/52/19/581095219.db2.gz IJEMGTWZSQLNEU-IWEFOYFVSA-N 0 3 343.402 2.043 1 0 EEAFHN COc1cccc(-c2nnc(-c3cn(C4CCN(C)CC4)nn3)o2)c1 ZINC000066103067 215011322 /nfs/dbraw/zinc/01/13/22/215011322.db2.gz MVCUVODOAHKBNO-UHFFFAOYSA-N 0 3 340.387 2.270 1 0 EEAFHN O[C@@H]1[C@H](Oc2ccccc2)CC[C@@H]1NC[C@@H]1COc2ccccc2O1 ZINC000040492299 213320413 /nfs/dbraw/zinc/32/04/13/213320413.db2.gz STBHTUOPFMOXDX-GJJHYRHESA-N 0 3 341.407 2.387 1 0 EEAFHN C[C@@H](c1ccc(Br)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000053287666 214174797 /nfs/dbraw/zinc/17/47/97/214174797.db2.gz ZHNBEQRHEJAAIE-XDTLVQLUSA-N 0 3 329.213 2.450 1 0 EEAFHN