smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(/N=N/N(C)c1ccccc1)c1ccccc1 ZINC000000002069 172292671 /nfs/dbraw/zinc/29/26/71/172292671.db2.gz WRINSSLBPNLASA-FOCLMDBBSA-N 0 0 240.310 3.541 40 10 in-man BHCBRN Cc1ccc(C)n1Cc1ccc(Cl)cc1 ZINC000000346978 342684464 /nfs/dbraw/zinc/68/44/64/342684464.db2.gz LEVXUKJBTZXDGF-UHFFFAOYSA-N 0 0 219.715 3.807 40 10 BHCBRN Cc1cc(O)c(O)cc1C/C=C/c1ccccc1 ZINC000001560380 178196492 /nfs/dbraw/zinc/19/64/92/178196492.db2.gz ZOODPVYZFMAYIZ-VMPITWQZSA-N 0 0 240.302 3.662 40 10 BHCBRN Cc1ccc(SCc2ccc(N)cc2)cc1 ZINC000001574973 187409141 /nfs/dbraw/zinc/40/91/41/187409141.db2.gz SDGPGFLEUFXPCV-UHFFFAOYSA-N 0 0 229.348 3.870 40 10 BHCBRN CCCC1Nc2cccc3cccc(c32)N1 ZINC000001581302 168607969 /nfs/dbraw/zinc/60/79/69/168607969.db2.gz UATURVYCXNGKJR-UHFFFAOYSA-N 0 0 212.296 3.803 40 10 BHCBRN c1cc2cccc3c2c(c1)NC1(CCCC1)N3 ZINC000001581303 183374712 /nfs/dbraw/zinc/37/47/12/183374712.db2.gz IMFHRPYNXZSTBY-UHFFFAOYSA-N 0 0 224.307 3.948 40 10 BHCBRN Nc1ccc(CCc2ccc3ccccc3n2)cc1 ZINC000001596765 342705224 /nfs/dbraw/zinc/70/52/24/342705224.db2.gz TYAYBROKRWNLJG-UHFFFAOYSA-N 0 0 248.329 3.602 40 10 BHCBRN FC(F)(F)c1ccc(/N=N/N2CCCC2)cc1 ZINC000001651062 398007235 /nfs/dbraw/zinc/00/72/35/398007235.db2.gz AADGQEUMOVPMFD-FOCLMDBBSA-N 0 0 243.232 3.800 40 10 BHCBRN C[C@]1(c2ccccc2O)Nc2ccccc2S1 ZINC000001665142 383916980 /nfs/dbraw/zinc/91/69/80/383916980.db2.gz NCIYJNHGOUNYSG-AWEZNQCLSA-N 0 0 243.331 3.783 40 10 BHCBRN Cc1cc(C(C)(C)C)cc(C[NH2+]C(C)(C)C)c1O ZINC000001679628 188100368 /nfs/dbraw/zinc/10/03/68/188100368.db2.gz NNGQTOGEVTZLDH-UHFFFAOYSA-N 0 0 249.398 3.886 40 10 BHCBRN Nc1ccc(Cc2ccc(Cl)cc2)cc1 ZINC000001722739 181709027 /nfs/dbraw/zinc/70/90/27/181709027.db2.gz XBWJBPNVDRSJCK-UHFFFAOYSA-N 0 0 217.699 3.513 40 10 BHCBRN Nc1ccc(CCCCOc2ccccc2)cc1 ZINC000001728502 181704953 /nfs/dbraw/zinc/70/49/53/181704953.db2.gz LCRXUGVYUQYTLL-UHFFFAOYSA-N 0 0 241.334 3.671 40 10 BHCBRN C[C@@]1(c2ccccc2O)Nc2ccccc2S1 ZINC000002048395 342715606 /nfs/dbraw/zinc/71/56/06/342715606.db2.gz NCIYJNHGOUNYSG-CQSZACIVSA-N 0 0 243.331 3.783 40 10 BHCBRN Cc1cccc(NN=C2C=CC(=O)C(C=O)=C2)c1 ZINC000003865413 179003446 /nfs/dbraw/zinc/00/34/46/179003446.db2.gz KBKCTOSOOWJJRG-FOCLMDBBSA-N 0 0 240.262 3.929 40 10 BHCBRN CCOC(=O)c1cc2ccccc2cc1N=N ZINC000004995122 170293701 /nfs/dbraw/zinc/29/37/01/170293701.db2.gz QJQJXVJCBWUINW-UHFFFAOYSA-N 0 0 228.251 3.679 40 10 BHCBRN Cc1c(N)ccc(/N=N/c2ccccc2)c1N ZINC000005159673 360483433 /nfs/dbraw/zinc/48/34/33/360483433.db2.gz CAGBLWRDOQVQDD-WUKNDPDISA-N 0 0 226.283 3.575 40 10 BHCBRN CCCCC(C)(C)c1ccc(O)c(O)c1 ZINC000005417704 360490718 /nfs/dbraw/zinc/49/07/18/360490718.db2.gz ZWJIMGJEFLXTOY-UHFFFAOYSA-N 0 0 208.301 3.566 40 10 BHCBRN Cc1cc(O)c(O)cc1C/C=C\c1ccccc1 ZINC000005440073 178197331 /nfs/dbraw/zinc/19/73/31/178197331.db2.gz ZOODPVYZFMAYIZ-YVMONPNESA-N 0 0 240.302 3.662 40 10 BHCBRN Oc1ccccc1[C@@H]1Nc2ccccc2S1 ZINC000005740968 342769488 /nfs/dbraw/zinc/76/94/88/342769488.db2.gz OVJLMQOPYWHKRH-CYBMUJFWSA-N 0 0 229.304 3.609 40 10 BHCBRN Oc1ccccc1[C@H]1Nc2ccccc2S1 ZINC000005740970 188278048 /nfs/dbraw/zinc/27/80/48/188278048.db2.gz OVJLMQOPYWHKRH-ZDUSSCGKSA-N 0 0 229.304 3.609 40 10 BHCBRN c1csc([C@H]2CCNc3ccccc3N2)c1 ZINC000006732118 342781769 /nfs/dbraw/zinc/78/17/69/342781769.db2.gz LEFCCRGYHRDPRB-GFCCVEGCSA-N 0 0 230.336 3.717 40 10 BHCBRN c1csc([C@@H]2CCNc3ccccc3N2)c1 ZINC000006732119 183521428 /nfs/dbraw/zinc/52/14/28/183521428.db2.gz LEFCCRGYHRDPRB-LBPRGKRZSA-N 0 0 230.336 3.717 40 10 BHCBRN CSc1ccccc1-n1c(C)ccc1C ZINC000008413528 346676190 /nfs/dbraw/zinc/67/61/90/346676190.db2.gz AWWGEAVIOXALKZ-UHFFFAOYSA-N 0 0 217.337 3.816 40 10 BHCBRN Cc1cc(CO)c(C)n1-c1ccc(C(C)C)cc1 ZINC000008701667 178045867 /nfs/dbraw/zinc/04/58/67/178045867.db2.gz YEZOVWGAQPTROQ-UHFFFAOYSA-N 0 0 243.350 3.710 40 10 BHCBRN Cc1cc(CO)c(C)n1-c1cc(Cl)ccc1C ZINC000008701695 346680828 /nfs/dbraw/zinc/68/08/28/346680828.db2.gz IQRXJADSGGVRHD-UHFFFAOYSA-N 0 0 249.741 3.548 40 10 BHCBRN CSc1ccccc1-n1c(C)cc(C=O)c1C ZINC000008701897 344243378 /nfs/dbraw/zinc/24/33/78/344243378.db2.gz ADDXEPGSUNWTRN-UHFFFAOYSA-N 0 0 245.347 3.629 40 10 BHCBRN CCCCC[C@@H](C)Oc1ccc(N)cc1 ZINC000008702435 346680717 /nfs/dbraw/zinc/68/07/17/346680717.db2.gz IVZTXIMQVSWSIZ-LLVKDONJSA-N 0 0 207.317 3.616 40 10 BHCBRN CCCCC[C@H](C)Oc1ccc(N)cc1 ZINC000008702436 168743877 /nfs/dbraw/zinc/74/38/77/168743877.db2.gz IVZTXIMQVSWSIZ-NSHDSACASA-N 0 0 207.317 3.616 40 10 BHCBRN CCCC[C@@H](CC)Oc1ccc(N)cc1 ZINC000008702437 346680730 /nfs/dbraw/zinc/68/07/30/346680730.db2.gz HFVOVQOCKWSHPQ-GFCCVEGCSA-N 0 0 207.317 3.616 40 10 BHCBRN CCCC[C@H](CC)Oc1ccc(N)cc1 ZINC000008702438 169001730 /nfs/dbraw/zinc/00/17/30/169001730.db2.gz HFVOVQOCKWSHPQ-LBPRGKRZSA-N 0 0 207.317 3.616 40 10 BHCBRN CCCC(CCC)Oc1ccc(N)cc1 ZINC000008702439 346680505 /nfs/dbraw/zinc/68/05/05/346680505.db2.gz KIRJGHGTDXJAHT-UHFFFAOYSA-N 0 0 207.317 3.616 40 10 BHCBRN Nc1ccc(OC2CCCCCCC2)cc1 ZINC000008702447 346680394 /nfs/dbraw/zinc/68/03/94/346680394.db2.gz IUZLBXRODAPFNL-UHFFFAOYSA-N 0 0 219.328 3.761 40 10 BHCBRN CCOc1ccc(Cn2c(C)ccc2C)cc1 ZINC000008729267 346683739 /nfs/dbraw/zinc/68/37/39/346683739.db2.gz YGIBCABCNOTNBV-UHFFFAOYSA-N 0 0 229.323 3.552 40 10 BHCBRN Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C)c1 ZINC000009261730 342811578 /nfs/dbraw/zinc/81/15/78/342811578.db2.gz KDCRMEBNQLNORX-UHFFFAOYSA-N 0 0 247.725 3.868 40 10 BHCBRN CN(C)c1ccc(/N=N\c2ccccn2)cc1 ZINC000013110587 371008310 /nfs/dbraw/zinc/00/83/10/371008310.db2.gz IOJNPSPGHUEJAQ-NXVVXOECSA-N 0 0 226.283 3.563 40 10 BHCBRN CC1=NC(=NNc2ccccc2)C(=O)C=C1 ZINC000013557614 342867550 /nfs/dbraw/zinc/86/75/50/342867550.db2.gz LOCPVWIREQIGNQ-UHFFFAOYSA-N 0 0 213.240 3.511 40 10 in-vitro BHCBRN O=C1C2(CCCCC2)C(=S)C12CCCCC2 ZINC000014983652 384411886 /nfs/dbraw/zinc/41/18/86/384411886.db2.gz CRBQSRZZWDJTBI-UHFFFAOYSA-N 0 0 236.380 3.840 40 10 BHCBRN O=C1C=CC(=NNc2nccs2)C=C1Cl ZINC000016384316 183268183 /nfs/dbraw/zinc/26/81/83/183268183.db2.gz SFMUIPVIODPIBJ-OUKQBFOZSA-N 0 0 239.687 3.918 40 10 BHCBRN CC(C)c1ccc(C(=S)/C=C/N(C)C)cc1 ZINC000016575820 342912695 /nfs/dbraw/zinc/91/26/95/342912695.db2.gz YDELIKQMRYPUJC-MDZDMXLPSA-N 0 0 233.380 3.603 40 10 BHCBRN CCC(=O)c1sc2ccccc2c1C ZINC000016610024 168259364 /nfs/dbraw/zinc/25/93/64/168259364.db2.gz LQIXUUNVMOWLHC-UHFFFAOYSA-N 0 0 204.294 3.802 40 10 BHCBRN Cc1ccc(N=Nc2ccc[nH]c2=O)cc1C ZINC000016951637 178361563 /nfs/dbraw/zinc/36/15/63/178361563.db2.gz HTBZMRRXENZTAD-FOCLMDBBSA-N 0 0 227.267 3.819 40 10 BHCBRN CN(Cc1ccccc1)/N=N/c1ccccc1 ZINC000016952908 384476867 /nfs/dbraw/zinc/47/68/67/384476867.db2.gz AZKJDCFQZVEZJK-FOCLMDBBSA-N 0 0 225.295 3.817 40 10 BHCBRN Cc1nc(N)sc1N=Nc1ccc(C)c(C)c1 ZINC000016953685 178361567 /nfs/dbraw/zinc/36/15/67/178361567.db2.gz GURHYJXYUYTCLC-FOCLMDBBSA-N 0 0 246.339 3.896 40 10 BHCBRN Cc1nc(N)sc1N=Nc1c(C)cccc1C ZINC000016953691 179028648 /nfs/dbraw/zinc/02/86/48/179028648.db2.gz YZWSMWNVDABUHI-NXVVXOECSA-N 0 0 246.339 3.896 40 10 BHCBRN Cc1cc(/N=N/c2ccc(N(C)C)cc2)ccn1 ZINC000017001608 342918906 /nfs/dbraw/zinc/91/89/06/342918906.db2.gz OYTUMGSVQAGPEY-WUKNDPDISA-N 0 0 240.310 3.871 40 10 BHCBRN C/C(=C\c1ccc(N(C)C)cc1)c1ccncc1 ZINC000017149545 384482446 /nfs/dbraw/zinc/48/24/46/384482446.db2.gz HMJPNNRBGBKUNV-OUKQBFOZSA-N 0 0 238.334 3.708 40 10 BHCBRN Cc1ccccc1/N=N/c1cc(C)c(N)cc1N ZINC000017156215 342921350 /nfs/dbraw/zinc/92/13/50/342921350.db2.gz LFAUQAQLVVJIAC-ISLYRVAYSA-N 0 0 240.310 3.883 40 10 BHCBRN O=[N+]([O-])c1ccccc1NN=Nc1ccccc1 ZINC000017354829 342924082 /nfs/dbraw/zinc/92/40/82/342924082.db2.gz CJKVUAVRBPXZBX-UHFFFAOYSA-N 0 0 242.238 3.706 40 10 BHCBRN CN(C)c1ccc(/N=N\c2nccs2)cc1 ZINC000017722193 342927666 /nfs/dbraw/zinc/92/76/66/342927666.db2.gz GYNBRTUYPVOSGE-YPKPFQOOSA-N 0 0 232.312 3.625 40 10 BHCBRN COc1ccc(C(=O)/N=N/c2ccccc2)cc1 ZINC000017822791 175052726 /nfs/dbraw/zinc/05/27/26/175052726.db2.gz HWWXDLYQUPLQAX-FOCLMDBBSA-N 0 0 240.262 3.619 40 10 BHCBRN CN(C)c1ccc(/N=N/c2ccncc2)cc1 ZINC000017836084 342928326 /nfs/dbraw/zinc/92/83/26/342928326.db2.gz FUVJXDPEJMGTFG-FOCLMDBBSA-N 0 0 226.283 3.563 40 10 BHCBRN N#CN/N=N/c1cc(Cl)c(Cl)c(Cl)c1 ZINC000017885764 181052653 /nfs/dbraw/zinc/05/26/53/181052653.db2.gz FCVPWUVPYGTRLE-UHFFFAOYSA-N 0 0 249.488 3.716 40 10 BHCBRN Cc1ccc(NN=C2N=CC=CC2=O)cc1C ZINC000017886087 178361326 /nfs/dbraw/zinc/36/13/26/178361326.db2.gz KXEZMDXTTDYBDH-FOCLMDBBSA-N 0 0 227.267 3.819 40 10 BHCBRN Nc1ccc(/N=N/c2ccccc2)cc1F ZINC000017995477 342929910 /nfs/dbraw/zinc/92/99/10/342929910.db2.gz BIKFRDNTDWEYHQ-FOCLMDBBSA-N 0 0 215.231 3.823 40 10 BHCBRN COc1ccc(NN=C2C=CC(=O)C=C2)cc1 ZINC000018031117 175049601 /nfs/dbraw/zinc/04/96/01/175049601.db2.gz WEFGJDSWBHPXOK-CCEZHUSRSA-N 0 0 228.251 3.816 40 10 BHCBRN Cc1cc(/N=N/c2ccncc2C)ccc1N ZINC000018044313 342931038 /nfs/dbraw/zinc/93/10/38/342931038.db2.gz VOJKWYGNVKVJAW-WUKNDPDISA-N 0 0 226.283 3.696 40 10 BHCBRN CN(C)/N=N/c1c(Cl)cccc1Cl ZINC000018044439 172353053 /nfs/dbraw/zinc/35/30/53/172353053.db2.gz DMSWQSCLSFKFIV-VAWYXSNFSA-N 0 0 218.087 3.554 40 10 BHCBRN O=C(/N=N/c1ccccc1)NC1CCCCC1 ZINC000018058069 527662683 /nfs/dbraw/zinc/66/26/83/527662683.db2.gz HHNIOJKZJPVAEX-FOCLMDBBSA-N 0 0 231.299 3.813 40 10 BHCBRN OCc1ccc(/N=N/c2ccccc2)cc1 ZINC000018068099 183163526 /nfs/dbraw/zinc/16/35/26/183163526.db2.gz KDTXPUDCLDUROO-CCEZHUSRSA-N 0 0 212.252 3.594 40 10 BHCBRN Nc1c(F)cc(/N=N/c2ccccc2)cc1F ZINC000018087559 342931434 /nfs/dbraw/zinc/93/14/34/342931434.db2.gz FEGXVSFJDYSYGI-WUKNDPDISA-N 0 0 233.221 3.962 40 10 BHCBRN Cc1cc(/N=N\c2ccccc2)c(N)cc1N ZINC000018125950 342931976 /nfs/dbraw/zinc/93/19/76/342931976.db2.gz JSWCBDPQYMLZPU-MSUUIHNZSA-N 0 0 226.283 3.575 40 10 BHCBRN CCCN(CCC)/N=N/c1ccccc1 ZINC000018129184 169139795 /nfs/dbraw/zinc/13/97/95/169139795.db2.gz MHNQVULYVOWIIZ-BUHFOSPRSA-N 0 0 205.305 3.807 40 10 BHCBRN Nc1cc(F)c(/N=N\c2ccccc2)c(F)c1 ZINC000018155476 342932655 /nfs/dbraw/zinc/93/26/55/342932655.db2.gz RLYZHYOIYSAXLT-MSUUIHNZSA-N 0 0 233.221 3.962 40 10 BHCBRN O=[N+]([O-])c1ccc(NN=Nc2ccccc2)cc1 ZINC000018168865 342933086 /nfs/dbraw/zinc/93/30/86/342933086.db2.gz VPLPKIVQGJVXDR-UHFFFAOYSA-N 0 0 242.238 3.706 40 10 BHCBRN ON(/N=N/c1ccccc1)c1ccccc1 ZINC000018175532 183171777 /nfs/dbraw/zinc/17/17/77/183171777.db2.gz ZCEDOGRASZXYHU-BUHFOSPRSA-N 0 0 213.240 3.581 40 10 BHCBRN Cc1cnccc1/N=N/c1ccc(N(C)C)cc1 ZINC000018187835 342933702 /nfs/dbraw/zinc/93/37/02/342933702.db2.gz DWOGGSUZDXKLIH-WUKNDPDISA-N 0 0 240.310 3.871 40 10 BHCBRN c1ccc(N=Nc2[nH]nc3ccccc32)cc1 ZINC000018192647 183388011 /nfs/dbraw/zinc/38/80/11/183388011.db2.gz WHOIBZORYNWAIY-JQIJEIRASA-N 0 0 222.251 3.978 40 10 BHCBRN COc1ccc(/N=N/c2ccc(CO)cc2)cc1 ZINC000018209248 175049764 /nfs/dbraw/zinc/04/97/64/175049764.db2.gz OFFHRTAABMTUCR-FOCLMDBBSA-N 0 0 242.278 3.603 40 10 BHCBRN Cc1cccc(NCc2cc(Cl)ccc2O)c1 ZINC000019877219 179147844 /nfs/dbraw/zinc/14/78/44/179147844.db2.gz TZELXGABZKQNRM-UHFFFAOYSA-N 0 0 247.725 3.966 40 10 BHCBRN Cc1c(Cl)cccc1NCc1ccccc1O ZINC000019905475 347378128 /nfs/dbraw/zinc/37/81/28/347378128.db2.gz KUXYVKANJLAZAW-UHFFFAOYSA-N 0 0 247.725 3.966 40 10 BHCBRN CCc1ccccc1NCc1ccccc1O ZINC000019956471 411073777 /nfs/dbraw/zinc/07/37/77/411073777.db2.gz ORBZYIJGPMEGOZ-UHFFFAOYSA-N 0 0 227.307 3.567 40 10 BHCBRN Cc1ccc(C)c(NCc2ccccc2O)c1 ZINC000019964596 385367663 /nfs/dbraw/zinc/36/76/63/385367663.db2.gz ICSSEROQLNYJAG-UHFFFAOYSA-N 0 0 227.307 3.621 40 10 BHCBRN Cc1cc(C=O)c(C)n1-c1c(C)cc(C)cc1C ZINC000021011948 384645110 /nfs/dbraw/zinc/64/51/10/384645110.db2.gz JKBTXUDNLHSZQV-UHFFFAOYSA-N 0 0 241.334 3.832 40 10 BHCBRN Cc1cc(C=O)c(C)n1-c1ccc(C)cc1Cl ZINC000021951603 178345126 /nfs/dbraw/zinc/34/51/26/178345126.db2.gz PNAFTTICXAILML-UHFFFAOYSA-N 0 0 247.725 3.868 40 10 BHCBRN CCN1c2ccccc2Oc2cc(C=O)ccc21 ZINC000026460961 387378730 /nfs/dbraw/zinc/37/87/30/387378730.db2.gz ZFRJDIHZZCGTKP-UHFFFAOYSA-N 0 0 239.274 3.763 40 10 BHCBRN CN(C)c1ccc(/C=C\c2ccc(N)cc2)cc1 ZINC000031331796 385054321 /nfs/dbraw/zinc/05/43/21/385054321.db2.gz GCHSJPKVJSMRDX-ARJAWSKDSA-N 0 0 238.334 3.505 40 10 BHCBRN CC(=O)c1cc(C)n(-c2ccccc2C)c1C ZINC000032015425 384197398 /nfs/dbraw/zinc/19/73/98/384197398.db2.gz KRKSXPHQKXHQSM-UHFFFAOYSA-N 0 0 227.307 3.605 40 10 BHCBRN CC(=O)c1cc(C)n(-c2cccc(C)c2)c1C ZINC000032015426 384197635 /nfs/dbraw/zinc/19/76/35/384197635.db2.gz QOQMGNJJDFRMNK-UHFFFAOYSA-N 0 0 227.307 3.605 40 10 BHCBRN CC(=O)c1cc(C)n(-c2cc(C)ccc2C)c1C ZINC000032099945 384198209 /nfs/dbraw/zinc/19/82/09/384198209.db2.gz BLFYPVZIYBLGBR-UHFFFAOYSA-N 0 0 241.334 3.914 40 10 BHCBRN CC(=O)c1cc(C)n(-c2ccc(C)c(C)c2)c1C ZINC000032099946 384197889 /nfs/dbraw/zinc/19/78/89/384197889.db2.gz RHKNEUQQHLPLSN-UHFFFAOYSA-N 0 0 241.334 3.914 40 10 BHCBRN CC(=O)c1cc(C)n(-c2ccccc2Cl)c1C ZINC000032103426 384197601 /nfs/dbraw/zinc/19/76/01/384197601.db2.gz UYHDOIHHUQSTDT-UHFFFAOYSA-N 0 0 247.725 3.950 40 10 BHCBRN CC(=O)c1cc(C)n(-c2cccc(Cl)c2)c1C ZINC000032103429 384198480 /nfs/dbraw/zinc/19/84/80/384198480.db2.gz JSNVOGAPLOIVKD-UHFFFAOYSA-N 0 0 247.725 3.950 40 10 BHCBRN Cc1cc(CO)c(C)n1-c1ccc(Cl)cc1C ZINC000032104966 178064913 /nfs/dbraw/zinc/06/49/13/178064913.db2.gz WHNWMMHSXVJHMV-UHFFFAOYSA-N 0 0 249.741 3.548 40 10 BHCBRN Cc1cc(CO)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000032104969 178346099 /nfs/dbraw/zinc/34/60/99/178346099.db2.gz FBMQFZZMUQQSLP-UHFFFAOYSA-N 0 0 249.741 3.548 40 10 BHCBRN S=C(Cc1ccccc1)c1ccccc1 ZINC000032144538 188255482 /nfs/dbraw/zinc/25/54/82/188255482.db2.gz WGNHYOSRJXYRMI-UHFFFAOYSA-N 0 0 212.317 3.647 40 10 BHCBRN Nc1ccc(Nc2ccnc3ccccc32)cc1 ZINC000034407479 343142399 /nfs/dbraw/zinc/14/23/99/343142399.db2.gz RFCWOLXEQQIQLX-UHFFFAOYSA-N 0 0 235.290 3.561 40 10 BHCBRN Nc1cccc(Cl)c1NC1CCCCC1 ZINC000034939542 181744830 /nfs/dbraw/zinc/74/48/30/181744830.db2.gz ZNCMZPAKYIJCNN-UHFFFAOYSA-N 0 0 224.735 3.667 40 10 BHCBRN Cc1ccc(NN=Nc2cccnc2)cc1 ZINC000035326163 178359279 /nfs/dbraw/zinc/35/92/79/178359279.db2.gz PDYCQAXRIPCZPB-UHFFFAOYSA-N 0 0 212.256 3.501 40 10 BHCBRN Cc1sc(N)nc1-c1c(C)cc(C)cc1C ZINC000036162718 384179881 /nfs/dbraw/zinc/17/98/81/384179881.db2.gz UWMQECXWKMWCBP-UHFFFAOYSA-N 0 0 232.352 3.626 40 10 BHCBRN C1=C[C@H]2c3ccccc3N[C@@H](c3ccccn3)[C@H]2C1 ZINC000058850548 386463701 /nfs/dbraw/zinc/46/37/01/386463701.db2.gz FICCLDNRXKXDJV-RVSPLBMKSA-N 0 0 248.329 3.908 40 10 BHCBRN Cc1ccccc1NN=C1C=CC(=O)C(C=O)=C1 ZINC000059325723 179243982 /nfs/dbraw/zinc/24/39/82/179243982.db2.gz WHNTULLXJHPZEV-FOCLMDBBSA-N 0 0 240.262 3.929 40 10 BHCBRN Cc1cc(Cl)c(C=S)c(Cl)c1 ZINC000064219852 178061473 /nfs/dbraw/zinc/06/14/73/178061473.db2.gz MKYFBCBLYZWOKZ-UHFFFAOYSA-N 0 0 205.109 3.650 40 10 BHCBRN Cc1ccc(Oc2ccc(C=S)cc2)nc1 ZINC000064219862 385248745 /nfs/dbraw/zinc/24/87/45/385248745.db2.gz HBYHKJQEIYFINP-UHFFFAOYSA-N 0 0 229.304 3.530 40 10 BHCBRN Cc1cccc2c(Nc3ccc(N)cc3)ccnc12 ZINC000064875355 388672331 /nfs/dbraw/zinc/67/23/31/388672331.db2.gz UVMNMACGEINGFD-UHFFFAOYSA-N 0 0 249.317 3.869 40 10 BHCBRN Cc1ccc(NN=Nc2ccccn2)cc1 ZINC000066088727 398261627 /nfs/dbraw/zinc/26/16/27/398261627.db2.gz AVVJWBUDAMQEJB-UHFFFAOYSA-N 0 0 212.256 3.501 40 10 BHCBRN CC(C)CC[C@H](C)Nc1ccc(N)cc1 ZINC000069630356 349951405 /nfs/dbraw/zinc/95/14/05/349951405.db2.gz MDDXGELKFXXQDP-NSHDSACASA-N 0 0 206.333 3.505 40 10 BHCBRN Cc1ccc(NN=C2C=CC(=O)C(C=O)=C2)cc1 ZINC000070461642 178360604 /nfs/dbraw/zinc/36/06/04/178360604.db2.gz FTAZRBPLETWDCS-FOCLMDBBSA-N 0 0 240.262 3.929 40 10 BHCBRN Cc1ccc(NN=C2C=CC(=O)C(CO)=C2)cc1 ZINC000070461643 178360816 /nfs/dbraw/zinc/36/08/16/178360816.db2.gz GLMFPOVAVDLFSS-FOCLMDBBSA-N 0 0 242.278 3.608 40 10 BHCBRN Cc1cccc(NN=C2C=CC(=O)C(CO)=C2)c1 ZINC000070461645 179003302 /nfs/dbraw/zinc/00/33/02/179003302.db2.gz KANAZMHLQKPTGO-FOCLMDBBSA-N 0 0 242.278 3.608 40 10 BHCBRN Cc1ccccc1NN=C1C=CC(=O)C(CO)=C1 ZINC000070461646 179244414 /nfs/dbraw/zinc/24/44/14/179244414.db2.gz DMOWQIGFXBQYKQ-FOCLMDBBSA-N 0 0 242.278 3.608 40 10 BHCBRN O=CC1=CC(=NNc2ccccc2F)C=CC1=O ZINC000070461966 387067123 /nfs/dbraw/zinc/06/71/23/387067123.db2.gz PKNYVWYRDSXPOR-FOCLMDBBSA-N 0 0 244.225 3.759 40 10 BHCBRN O=CC1=CC(=NNc2ccc(F)cc2)C=CC1=O ZINC000070461969 387067537 /nfs/dbraw/zinc/06/75/37/387067537.db2.gz UQIWCSGKBUIBQJ-FOCLMDBBSA-N 0 0 244.225 3.759 40 10 BHCBRN Cc1ccc(/N=N/c2ccc(N)c(C)c2N)cc1 ZINC000073740077 178359713 /nfs/dbraw/zinc/35/97/13/178359713.db2.gz MUHMVIFYZSZSAA-ISLYRVAYSA-N 0 0 240.310 3.883 40 10 BHCBRN Cc1c(N)ccc(/N=N/c2ccc(F)cc2)c1N ZINC000073740097 384021017 /nfs/dbraw/zinc/02/10/17/384021017.db2.gz VCNSFFVNLNCFFA-ISLYRVAYSA-N 0 0 244.273 3.714 40 10 BHCBRN S=C1CC=CC=C1Cc1cccs1 ZINC000087492908 183312361 /nfs/dbraw/zinc/31/23/61/183312361.db2.gz UHDRTZCEZKMPBP-UHFFFAOYSA-N 0 0 206.335 3.547 40 10 BHCBRN Oc1cc(O)cc(/N=N/c2ccccc2)c1 ZINC000095891412 183261143 /nfs/dbraw/zinc/26/11/43/183261143.db2.gz AKEJWZBTXCLPTH-BUHFOSPRSA-N 0 0 214.224 3.513 40 10 BHCBRN O=C1C=CC(=NNc2ccc([N+](=O)[O-])cc2)C=C1 ZINC000100009138 384608423 /nfs/dbraw/zinc/60/84/23/384608423.db2.gz NRJPVIOTANUINF-YPKPFQOOSA-N 0 0 243.222 3.716 40 10 BHCBRN CN(C)c1ccc(NN=C2C=CC(=O)C=C2)cc1 ZINC000100013110 384609166 /nfs/dbraw/zinc/60/91/66/384609166.db2.gz CQKQINNUKSBEQR-NXVVXOECSA-N 0 0 241.294 3.874 40 10 BHCBRN Cc1cc(/N=N/c2ccccc2)c(N)cc1N ZINC000100049539 384613097 /nfs/dbraw/zinc/61/30/97/384613097.db2.gz JSWCBDPQYMLZPU-WUKNDPDISA-N 0 0 226.283 3.575 40 10 BHCBRN CCCN(CCC)/N=N\c1ccccc1 ZINC000100319226 169140574 /nfs/dbraw/zinc/14/05/74/169140574.db2.gz MHNQVULYVOWIIZ-YPKPFQOOSA-N 0 0 205.305 3.807 40 10 BHCBRN COc1ccc(C(=O)/N=N\c2ccccc2)cc1 ZINC000100405612 175053110 /nfs/dbraw/zinc/05/31/10/175053110.db2.gz HWWXDLYQUPLQAX-NXVVXOECSA-N 0 0 240.262 3.619 40 10 BHCBRN Nc1cc(F)c(/N=N/c2ccccc2)c(F)c1 ZINC000100453020 384641448 /nfs/dbraw/zinc/64/14/48/384641448.db2.gz RLYZHYOIYSAXLT-WUKNDPDISA-N 0 0 233.221 3.962 40 10 BHCBRN Cc1ccccc1/N=N\c1cc(C)c(N)cc1N ZINC000100453119 384641490 /nfs/dbraw/zinc/64/14/90/384641490.db2.gz LFAUQAQLVVJIAC-ZCXUNETKSA-N 0 0 240.310 3.883 40 10 BHCBRN ON(/N=N\c1ccccc1)c1ccccc1 ZINC000100532462 183172037 /nfs/dbraw/zinc/17/20/37/183172037.db2.gz ZCEDOGRASZXYHU-YPKPFQOOSA-N 0 0 213.240 3.581 40 10 BHCBRN COc1ccc(NN=C2C=CC(=O)C=C2)cc1 ZINC000101146046 175050365 /nfs/dbraw/zinc/05/03/65/175050365.db2.gz WEFGJDSWBHPXOK-PFONDFGASA-N 0 0 228.251 3.816 40 10 BHCBRN Cc1ccnc(/N=N/c2cc(C)ccn2)c1 ZINC000101660994 191064706 /nfs/dbraw/zinc/06/47/06/191064706.db2.gz FAXGDBZARLETEC-FOCLMDBBSA-N 0 0 212.256 3.509 40 10 BHCBRN CN(C)c1ccc(/N=N/c2nccs2)cc1 ZINC000103044348 172549322 /nfs/dbraw/zinc/54/93/22/172549322.db2.gz GYNBRTUYPVOSGE-BUHFOSPRSA-N 0 0 232.312 3.625 40 10 BHCBRN O=[N+]([O-])c1ccc([N+](=O)[N-]c2ccccc2)cc1 ZINC000104075553 188150656 /nfs/dbraw/zinc/15/06/56/188150656.db2.gz AYTMBPVOPZZDCM-UHFFFAOYSA-N 0 0 243.222 3.521 40 10 BHCBRN Cc1ccc(NN=C2N=CC=CC2=O)cc1C ZINC000104123640 178360583 /nfs/dbraw/zinc/36/05/83/178360583.db2.gz KXEZMDXTTDYBDH-NXVVXOECSA-N 0 0 227.267 3.819 40 10 BHCBRN Cc1ccc(N=Nc2ccc[nH]c2=O)cc1C ZINC000104124387 178360612 /nfs/dbraw/zinc/36/06/12/178360612.db2.gz HTBZMRRXENZTAD-NXVVXOECSA-N 0 0 227.267 3.819 40 10 BHCBRN Cc1nc(N)sc1N=Nc1ccc(C)c(C)c1 ZINC000104128615 178361348 /nfs/dbraw/zinc/36/13/48/178361348.db2.gz GURHYJXYUYTCLC-NXVVXOECSA-N 0 0 246.339 3.896 40 10 BHCBRN Cc1nc(N)sc1N=Nc1c(C)cccc1C ZINC000104128623 179028589 /nfs/dbraw/zinc/02/85/89/179028589.db2.gz YZWSMWNVDABUHI-FOCLMDBBSA-N 0 0 246.339 3.896 40 10 BHCBRN c1ccc(N=Nc2[nH]nc3ccccc32)cc1 ZINC000104149123 183388032 /nfs/dbraw/zinc/38/80/32/183388032.db2.gz WHOIBZORYNWAIY-PEZBUJJGSA-N 0 0 222.251 3.978 40 10 BHCBRN Cc1cnccc1/N=N\c1ccc(N(C)C)cc1 ZINC000104149139 384805377 /nfs/dbraw/zinc/80/53/77/384805377.db2.gz DWOGGSUZDXKLIH-MSUUIHNZSA-N 0 0 240.310 3.871 40 10 BHCBRN Cc1cc(/N=N\c2ccncc2C)ccc1N ZINC000104149143 384805307 /nfs/dbraw/zinc/80/53/07/384805307.db2.gz VOJKWYGNVKVJAW-MSUUIHNZSA-N 0 0 226.283 3.696 40 10 BHCBRN CN(C)/N=N\c1c(Cl)cccc1Cl ZINC000104191181 172353136 /nfs/dbraw/zinc/35/31/36/172353136.db2.gz DMSWQSCLSFKFIV-QXMHVHEDSA-N 0 0 218.087 3.554 40 10 BHCBRN O=C(/N=N\c1ccccc1)NC1CCCCC1 ZINC000104224958 384813360 /nfs/dbraw/zinc/81/33/60/384813360.db2.gz HHNIOJKZJPVAEX-NXVVXOECSA-N 0 0 231.299 3.813 40 10 BHCBRN FC(F)(F)c1ccc(/N=N\N2CCCC2)cc1 ZINC000104317272 180892096 /nfs/dbraw/zinc/89/20/96/180892096.db2.gz AADGQEUMOVPMFD-NXVVXOECSA-N 0 0 243.232 3.800 40 10 BHCBRN Nc1ccc(CCc2cccc(Cl)c2)cc1 ZINC000140892987 527481183 /nfs/dbraw/zinc/48/11/83/527481183.db2.gz HEFZPZLMEWXHHH-UHFFFAOYSA-N 0 0 231.726 3.707 40 10 BHCBRN Cc1ccc(-c2ccccn2)n1-c1ccccc1 ZINC000199745590 178328040 /nfs/dbraw/zinc/32/80/40/178328040.db2.gz FZALZPHWOVDQBR-UHFFFAOYSA-N 0 0 234.302 3.848 40 10 BHCBRN Cc1ccc(-c2ccncc2)n1-c1ccccc1 ZINC000199781492 178327952 /nfs/dbraw/zinc/32/79/52/178327952.db2.gz DJSBIIUUXCNFDW-UHFFFAOYSA-N 0 0 234.302 3.848 40 10 BHCBRN Cc1cc(CO)c(C)n1-c1ccc(Cl)c(C)c1 ZINC000223702098 386094974 /nfs/dbraw/zinc/09/49/74/386094974.db2.gz BPQHKLGJKWSVRN-UHFFFAOYSA-N 0 0 249.741 3.548 40 10 BHCBRN Cc1cc(CO)c(C)n1-c1ccc(C)cc1Cl ZINC000223702673 178346514 /nfs/dbraw/zinc/34/65/14/178346514.db2.gz CIOFYZUSUMXSTQ-UHFFFAOYSA-N 0 0 249.741 3.548 40 10 BHCBRN Cc1cc(CO)c(C)n1-c1ccccc1C(C)C ZINC000223708774 178046282 /nfs/dbraw/zinc/04/62/82/178046282.db2.gz MPOQEFCFXUITAE-UHFFFAOYSA-N 0 0 243.350 3.710 40 10 BHCBRN CCc1ccc(C=O)n1Cc1ccc(Cl)cc1 ZINC000226022520 171788993 /nfs/dbraw/zinc/78/89/93/171788993.db2.gz VHTYKHQNJFEGQK-UHFFFAOYSA-N 0 0 247.725 3.565 40 10 BHCBRN CC(C)Cc1ccc(C=O)n1Cc1ccccc1 ZINC000226023254 386232687 /nfs/dbraw/zinc/23/26/87/386232687.db2.gz WXRUILOZAJNPJF-UHFFFAOYSA-N 0 0 241.334 3.547 40 10 BHCBRN CCCCc1ccc(C=O)n1Cc1ccccc1 ZINC000226026965 169020873 /nfs/dbraw/zinc/02/08/73/169020873.db2.gz JHSMVFZLAYJBME-UHFFFAOYSA-N 0 0 241.334 3.692 40 10 BHCBRN Cc1ccc(-c2cccn2C)n1-c1ccccc1 ZINC000228919341 525757526 /nfs/dbraw/zinc/75/75/26/525757526.db2.gz VNLXLLAKEDNOEG-UHFFFAOYSA-N 0 0 236.318 3.791 40 10 BHCBRN Cc1ccc(-c2cccnc2)n1-c1ccccc1 ZINC000228928455 525760654 /nfs/dbraw/zinc/76/06/54/525760654.db2.gz PBACSXTWXRXVCT-UHFFFAOYSA-N 0 0 234.302 3.848 40 10 BHCBRN S=C(c1ccncc1)c1ccc(Cl)cc1 ZINC000228948323 526386402 /nfs/dbraw/zinc/38/64/02/526386402.db2.gz PWHCARBNWRDDOL-UHFFFAOYSA-N 0 0 233.723 3.501 40 10 BHCBRN CC(=S)Cc1ccc(Cl)c(Cl)c1 ZINC000228950661 518498078 /nfs/dbraw/zinc/49/80/78/518498078.db2.gz BXGJZLWXIXKEGK-UHFFFAOYSA-N 0 0 219.136 3.926 40 10 BHCBRN COc1cc(Cl)cc(Oc2ccc(N)cc2)c1 ZINC000228957417 522544484 /nfs/dbraw/zinc/54/44/84/522544484.db2.gz BTDYWOIOZRRWIF-UHFFFAOYSA-N 0 0 249.697 3.723 40 10 BHCBRN S=C1CCC=C1CSc1ccccc1 ZINC000228960232 526386986 /nfs/dbraw/zinc/38/69/86/526386986.db2.gz CAXHQPLWUZTVTO-UHFFFAOYSA-N 0 0 220.362 3.869 40 10 BHCBRN FC(F)(F)C(=S)Cc1ccccc1Cl ZINC000228969388 527661532 /nfs/dbraw/zinc/66/15/32/527661532.db2.gz QRXLGIYPUDNIKK-UHFFFAOYSA-N 0 0 238.661 3.815 40 10 BHCBRN Cc1ccc(O)c(N=Nc2nccs2)c1 ZINC000253915767 525355653 /nfs/dbraw/zinc/35/56/53/525355653.db2.gz MZRKINSTWYZJLV-UHFFFAOYSA-N 0 0 219.269 3.573 40 10 BHCBRN CN(C)c1ccc(N=Nc2ccccn2)cc1 ZINC000254489727 188020888 /nfs/dbraw/zinc/02/08/88/188020888.db2.gz IOJNPSPGHUEJAQ-UHFFFAOYSA-N 0 0 226.283 3.563 40 10 BHCBRN O=C1C=CC=CC1=NNc1ccccc1O ZINC000254838637 183303236 /nfs/dbraw/zinc/30/32/36/183303236.db2.gz JFEVWPNAOCPRHQ-UHFFFAOYSA-N 0 0 214.224 3.513 40 10 BHCBRN Cc1cc(N=Nc2ccc(N)c(C)c2)ccc1N ZINC000258830254 178123090 /nfs/dbraw/zinc/12/30/90/178123090.db2.gz FLVSXYLSQXAKLN-UHFFFAOYSA-N 0 0 240.310 3.883 40 10 BHCBRN CN(C)c1ccc(NN=C2C=CC(=O)C=C2)cc1 ZINC000263594628 386149779 /nfs/dbraw/zinc/14/97/79/386149779.db2.gz CQKQINNUKSBEQR-UHFFFAOYSA-N 0 0 241.294 3.874 40 10 BHCBRN Oc1cc(O)cc(N=Nc2ccccc2)c1 ZINC000299888219 352549679 /nfs/dbraw/zinc/54/96/79/352549679.db2.gz AKEJWZBTXCLPTH-UHFFFAOYSA-N 0 0 214.224 3.513 40 10 BHCBRN Cc1ccc(C)n1-c1cccc2c(N)cccc21 ZINC000408739527 384215604 /nfs/dbraw/zinc/21/56/04/384215604.db2.gz XILFTWOWMXIJML-UHFFFAOYSA-N 0 0 236.318 3.830 40 10 BHCBRN CC(C)c1[nH]nc(-c2ccoc2)c1CN=[N+]=[N-] ZINC000409439531 343847561 /nfs/dbraw/zinc/84/75/61/343847561.db2.gz IVTXEGNFVYOMQQ-UHFFFAOYSA-N 0 0 231.259 3.603 40 10 BHCBRN CCc1[nH]nc(-c2ccsc2)c1CN=[N+]=[N-] ZINC000409439911 343853257 /nfs/dbraw/zinc/85/32/57/343853257.db2.gz KTRHQELVHDSBNZ-UHFFFAOYSA-N 0 0 233.300 3.511 40 10 BHCBRN [N-]=[N+]=NCc1c(C(F)(F)F)n[nH]c1C1CCC1 ZINC000409439915 343853395 /nfs/dbraw/zinc/85/33/95/343853395.db2.gz KVGZGOCXCJJECN-UHFFFAOYSA-N 0 0 245.208 3.506 40 10 BHCBRN CC(C)c1[nH]nc(C2CCC2)c1CN=[N+]=[N-] ZINC000409441051 343855179 /nfs/dbraw/zinc/85/51/79/343855179.db2.gz PPQHZWPKBARKGV-UHFFFAOYSA-N 0 0 219.292 3.611 40 10 BHCBRN [N-]=[N+]=NCc1c(-c2ccsc2)n[nH]c1C1CC1 ZINC000409441082 343855155 /nfs/dbraw/zinc/85/51/55/343855155.db2.gz QCBZYTSYCKBKLK-UHFFFAOYSA-N 0 0 245.311 3.826 40 10 BHCBRN [N-]=[N+]=NCc1c(C2CCCC2)n[nH]c1C1CC1 ZINC000409441271 343855919 /nfs/dbraw/zinc/85/59/19/343855919.db2.gz QMZVUNCGLGNPNC-UHFFFAOYSA-N 0 0 231.303 3.755 40 10 BHCBRN CC(C)Cc1[nH]nc(C(C)C)c1CN=[N+]=[N-] ZINC000409441286 343855957 /nfs/dbraw/zinc/85/59/57/343855957.db2.gz QQTWRIOTTOQSRC-UHFFFAOYSA-N 0 0 221.308 3.542 40 10 BHCBRN CC(C)Cc1[nH]nc(C2CCC2)c1CN=[N+]=[N-] ZINC000409441569 343859633 /nfs/dbraw/zinc/85/96/33/343859633.db2.gz RUKQFPNUBMKORJ-UHFFFAOYSA-N 0 0 233.319 3.686 40 10 BHCBRN CCc1[nH]nc(-c2cccs2)c1CN=[N+]=[N-] ZINC000409441933 343861639 /nfs/dbraw/zinc/86/16/39/343861639.db2.gz VGMVSVVYGYUSCT-UHFFFAOYSA-N 0 0 233.300 3.511 40 10 BHCBRN [N-]=[N+]=NCc1c(-c2cccs2)n[nH]c1C1CC1 ZINC000409442434 343858335 /nfs/dbraw/zinc/85/83/35/343858335.db2.gz ZXOTYDNLMVWVKB-UHFFFAOYSA-N 0 0 245.311 3.826 40 10 BHCBRN CC(C)c1[nH]nc(-c2ccco2)c1CN=[N+]=[N-] ZINC000409442437 343858428 /nfs/dbraw/zinc/85/84/28/343858428.db2.gz ZZAAWASVXXDKLW-UHFFFAOYSA-N 0 0 231.259 3.603 40 10 BHCBRN FC(F)(F)Sc1ccc(C=S)cc1 ZINC000584577026 358091563 /nfs/dbraw/zinc/09/15/63/358091563.db2.gz OPOPRYXBVZLFGE-UHFFFAOYSA-N 0 0 222.256 3.646 40 10 BHCBRN