smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)Cn1c(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]c1=S ZINC000000045609 564082357 /nfs/dbraw/zinc/08/23/57/564082357.db2.gz SLRSUKXKVVDZPR-UHFFFAOYSA-N 0 1 348.880 5.017 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1cccc(C(F)(F)F)c1 ZINC000000058398 209394419 /nfs/dbraw/zinc/39/44/19/209394419.db2.gz SVHBTMKXNGEOTQ-IFRROFPPSA-N 0 1 334.124 5.468 50 30 EKEAMN COc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1Cl ZINC000000058403 209394100 /nfs/dbraw/zinc/39/41/00/209394100.db2.gz KRIUSJUDMDBZKK-CNHKJKLMSA-N 0 1 330.598 5.112 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cl)cc1Cl ZINC000000061123 563214188 /nfs/dbraw/zinc/21/41/88/563214188.db2.gz JGHAZKBTCVBOPN-NGYBGAFCSA-N 0 1 335.017 5.756 50 30 EKEAMN Cc1ccc(C)c(/N=C/c2cc(Br)cc(Cl)c2O)c1 ZINC000000061796 209395806 /nfs/dbraw/zinc/39/58/06/209395806.db2.gz OWYRFXBJSDGECW-QGMBQPNBSA-N 0 1 338.632 5.176 50 30 EKEAMN Cc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)c(C)c1 ZINC000000062168 209395655 /nfs/dbraw/zinc/39/56/55/209395655.db2.gz LGUIYUNHWHVYAS-QGMBQPNBSA-N 0 1 338.632 5.176 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1C(F)(F)F ZINC000000093976 563223616 /nfs/dbraw/zinc/22/36/16/563223616.db2.gz SQKFVICKIAIWAI-IFRROFPPSA-N 0 1 334.124 5.468 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000000100910 563226039 /nfs/dbraw/zinc/22/60/39/563226039.db2.gz UUWUXQFTLDWNOU-NGYBGAFCSA-N 0 1 335.017 5.756 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cl)c(Cl)c1 ZINC000000100914 563225925 /nfs/dbraw/zinc/22/59/25/563225925.db2.gz MQUCNRGLRVIHAE-NGYBGAFCSA-N 0 1 335.017 5.756 50 30 EKEAMN C/C(=N\Cc1ccccc1Cl)c1cc(Cl)cc(Cl)c1O ZINC000000130781 563238311 /nfs/dbraw/zinc/23/83/11/563238311.db2.gz PTCXRIBAPLMUDR-DJKKODMXSA-N 0 1 328.626 5.362 50 30 EKEAMN Cc1ccc2nc(SC=CC(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000000133780 563239865 /nfs/dbraw/zinc/23/98/65/563239865.db2.gz WYYBOASCNFGYNP-CMDGGOBGSA-N 0 1 328.824 5.013 50 30 EKEAMN Cc1ccc2cc(/N=C/c3cc(Cl)cc(Cl)c3O)ccc2n1 ZINC000000224016 563988912 /nfs/dbraw/zinc/98/89/12/563988912.db2.gz DWHASLZJLFGMHD-AWQFTUOYSA-N 0 1 331.202 5.306 50 30 EKEAMN Cc1c(Cl)c(C)c(/C=N/c2ccccc2)c(O)c1Br ZINC000000226523 563988945 /nfs/dbraw/zinc/98/89/45/563988945.db2.gz PKAKVBGYAJQIDS-QGMBQPNBSA-N 0 1 338.632 5.176 50 30 EKEAMN Cc1cccc2oc(-c3cc(/N=C/c4ccccc4)ccc3O)nc21 ZINC000000226570 563988975 /nfs/dbraw/zinc/98/89/75/563988975.db2.gz GGGMRWHOMDTIJZ-LPYMAVHISA-N 0 1 328.371 5.259 50 30 EKEAMN Cc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1C ZINC000000226724 563988941 /nfs/dbraw/zinc/98/89/41/563988941.db2.gz SSVIVWQDRXOURB-QGMBQPNBSA-N 0 1 338.632 5.176 50 30 EKEAMN Oc1ccc(/N=C/c2ccccc2)cc1-c1nc2ccccc2s1 ZINC000000266096 563989942 /nfs/dbraw/zinc/98/99/42/563989942.db2.gz YDPOVHKENNDPET-FYJGNVAPSA-N 0 1 330.412 5.420 50 30 EKEAMN Oc1ccccc1/C=N/c1ccc(O)c(-c2nc3ccccc3s2)c1 ZINC000000266100 563268770 /nfs/dbraw/zinc/26/87/70/563268770.db2.gz UZEHMVRGLARGHX-CIAFOILYSA-N 0 1 346.411 5.125 50 30 EKEAMN C=C1C(=O)c2ccccc2C(O)=C1Sc1ccc2ccccc2c1 ZINC000000344030 563287335 /nfs/dbraw/zinc/28/73/35/563287335.db2.gz VJNUKEXIWYTSIY-UHFFFAOYSA-N 0 1 330.408 5.285 50 30 EKEAMN N#Cc1ccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)cc1 ZINC000000450058 564133243 /nfs/dbraw/zinc/13/32/43/564133243.db2.gz CTPPGPMEYLGTLU-UHFFFAOYSA-N 0 1 327.412 5.344 50 30 EKEAMN O=[N+]([O-])c1ccc(-c2ccc(/C=N/[C@@H]3C[C@H]3c3ccccc3)cc2)cc1 ZINC000000493048 564017649 /nfs/dbraw/zinc/01/76/49/564017649.db2.gz MHVRYHFVOKXUDT-RXRGDLQPSA-N 0 1 342.398 5.237 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCCC1 ZINC000000521805 135652020 /nfs/dbraw/zinc/65/20/20/135652020.db2.gz KWISICPXQQVLSO-CIAFOILYSA-N 0 1 349.261 5.440 50 30 EKEAMN O=[N+]([O-])c1cc(/N=C/c2cc(Cl)cc(Cl)c2O)ccc1Cl ZINC000000587923 563352212 /nfs/dbraw/zinc/35/22/12/563352212.db2.gz MJLPCFQIJFRZDF-UBKPWBPPSA-N 0 1 345.569 5.011 50 30 EKEAMN N#Cc1c(-c2ccccc2)cc(-c2ccc(-c3ccccc3)cc2)[nH]c1=O ZINC000001045809 564054201 /nfs/dbraw/zinc/05/42/01/564054201.db2.gz HELKPNGXOXBTMY-UHFFFAOYSA-N 0 1 348.405 5.248 50 30 EKEAMN CN(C)c1ccc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)cc1 ZINC000001233472 563380608 /nfs/dbraw/zinc/38/06/08/563380608.db2.gz IOIUJDVHANFAQL-HZHRSRAPSA-N 0 1 340.430 5.047 50 30 EKEAMN CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1 ZINC000001635640 563398180 /nfs/dbraw/zinc/39/81/80/563398180.db2.gz QUAMTGJKVDWJEQ-UHFFFAOYSA-N 0 1 326.436 5.363 50 30 biogenic,in-man EKEAMN Oc1ccc(/N=C/c2ccccc2F)cc1-c1nc2ccccc2s1 ZINC000001952406 564090362 /nfs/dbraw/zinc/09/03/62/564090362.db2.gz DPGRTJXPFCUWII-WSDLNYQXSA-N 0 1 348.402 5.559 50 30 EKEAMN CCCCCCCCCCCCc1c(O)c2ccccc2[nH]c1=O ZINC000002106537 520015948 /nfs/dbraw/zinc/01/59/48/520015948.db2.gz GMEZLMHSXCGUOB-UHFFFAOYSA-N 0 1 329.484 5.697 50 30 EKEAMN S=c1[nH]nc(C2CCCCC2)n1N=Cc1cccc2ccccc12 ZINC000002509408 564117916 /nfs/dbraw/zinc/11/79/16/564117916.db2.gz WTNOMLFKTQRQHC-DEDYPNTBSA-N 0 1 336.464 5.024 50 30 EKEAMN C=CCN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc32)C1 ZINC000002871054 564036056 /nfs/dbraw/zinc/03/60/56/564036056.db2.gz UULZPBBOKXZYIH-UHFFFAOYSA-N 0 1 335.450 6.162 50 30 EKEAMN Clc1ccc(C=NNc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000003897831 564125088 /nfs/dbraw/zinc/12/50/88/564125088.db2.gz UYHZYEPUVNIGGO-CNHKJKLMSA-N 0 1 334.033 5.746 50 30 EKEAMN COc1ccc(C=NNc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000003898577 564159631 /nfs/dbraw/zinc/15/96/31/564159631.db2.gz JCTILXXPVIHINY-QGMBQPNBSA-N 0 1 329.614 5.101 50 30 EKEAMN CC12CC3(C)CC(C)(C1)CC(C/N=C/c1ccc([N+](=O)[O-])cc1)(C2)C3 ZINC000003898728 210088323 /nfs/dbraw/zinc/08/83/23/210088323.db2.gz WEUVFEFYVYTZHI-GZIVZEMBSA-N 0 1 340.467 5.400 50 30 EKEAMN C(=[NH+][N-]c1nc2ccccc2s1)c1cccc(Oc2ccccc2)c1 ZINC000003909689 518376792 /nfs/dbraw/zinc/37/67/92/518376792.db2.gz UHEFCPUYMNTBLP-KGENOOAVSA-N 0 1 345.427 5.535 50 30 EKEAMN C(=NNc1nc2ccccc2s1)c1cccc(Oc2ccccc2)c1 ZINC000003909689 518376782 /nfs/dbraw/zinc/37/67/82/518376782.db2.gz UHEFCPUYMNTBLP-KGENOOAVSA-N 0 1 345.427 5.535 50 30 EKEAMN C[C@@H](CNc1ccccc1)/C(=N\c1ccccc1)Nc1ccccc1 ZINC000003921351 524756179 /nfs/dbraw/zinc/75/61/79/524756179.db2.gz FMNLIXOATSSPOP-SFHVURJKSA-N 0 1 329.447 5.577 50 30 EKEAMN C[C@H](CNc1ccccc1)/C(=N\c1ccccc1)Nc1ccccc1 ZINC000003921353 524508539 /nfs/dbraw/zinc/50/85/39/524508539.db2.gz FMNLIXOATSSPOP-GOSISDBHSA-N 0 1 329.447 5.577 50 30 EKEAMN N#Cc1c(=O)[nH]c(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1 ZINC000004024985 564160100 /nfs/dbraw/zinc/16/01/00/564160100.db2.gz ZAFATSGLGPFVPK-UHFFFAOYSA-N 0 1 341.197 5.300 50 30 EKEAMN C=CCn1c(C)c(C=NNc2nc3ccccc3s2)c2ccccc21 ZINC000004107668 564062822 /nfs/dbraw/zinc/06/28/22/564062822.db2.gz FBGNZJFUIUAOKM-FYJGNVAPSA-N 0 1 346.459 5.191 50 30 EKEAMN C=CCn1c(C)c(C=[NH+][N-]c2nc3ccccc3s2)c2ccccc21 ZINC000004107668 564062821 /nfs/dbraw/zinc/06/28/21/564062821.db2.gz FBGNZJFUIUAOKM-FYJGNVAPSA-N 0 1 346.459 5.191 50 30 EKEAMN CCCCN(/C=N/c1sc2c(c1C#N)CCCCC2)CCCC ZINC000004132145 520338252 /nfs/dbraw/zinc/33/82/52/520338252.db2.gz LNMCDHPMAMDGOL-RCCKNPSSSA-N 0 1 331.529 5.451 50 30 EKEAMN Cc1cccc(CN=Nc2c(Cl)cc(Cl)cc2Cl)c1O ZINC000004150507 210132818 /nfs/dbraw/zinc/13/28/18/210132818.db2.gz MRQJAABNMUWMCL-CNHKJKLMSA-N 0 1 329.614 5.107 50 30 EKEAMN Clc1cc(NN=Cc2ccccn2)sc1-c1ccc(Cl)cc1 ZINC000004159455 564160953 /nfs/dbraw/zinc/16/09/53/564160953.db2.gz MNKCOJFEOKNTSI-KEBDBYFISA-N 0 1 348.258 5.563 50 30 EKEAMN Cc1ccc(/N=C(/CNc2ccc(C)cc2)Nc2ccc(C)cc2)cc1 ZINC000004235298 525965690 /nfs/dbraw/zinc/96/56/90/525965690.db2.gz KJNMEUXDWRATQZ-UHFFFAOYSA-N 0 1 343.474 5.866 50 30 EKEAMN CC(N=Nc1c(Cl)cc(Cl)cc1Cl)c1cc(F)ccc1O ZINC000004300167 563499372 /nfs/dbraw/zinc/49/93/72/563499372.db2.gz VJYHTJFOVARFCR-FBCYGCLPSA-N 0 1 347.604 5.328 50 30 EKEAMN N=C(Nc1ccc(F)cc1)SCc1c(Cl)cccc1Cl ZINC000004322388 210170146 /nfs/dbraw/zinc/17/01/46/210170146.db2.gz JOUCELPGNWFVCV-UHFFFAOYSA-N 0 1 329.227 5.012 50 30 EKEAMN Cc1c2ccccc2n2c1C(=NNc1ccc(Cl)cc1Cl)CC2 ZINC000004363178 563501414 /nfs/dbraw/zinc/50/14/14/563501414.db2.gz YJEILTXBIWEZLR-CJLVFECKSA-N 0 1 344.245 5.476 50 30 EKEAMN Clc1cc(Cl)c(N=NC2CCCc3occc32)c(Cl)c1 ZINC000004366296 210180724 /nfs/dbraw/zinc/18/07/24/210180724.db2.gz IOILGEDOXXQBPG-LDADJPATSA-N 0 1 329.614 5.392 50 30 EKEAMN Clc1cccc(Cl)c1CN=Nc1c(Cl)cncc1Cl ZINC000004382542 210182935 /nfs/dbraw/zinc/18/29/35/210182935.db2.gz NRQUAVYOAZGFFD-JJPRUIFNSA-N 0 1 335.021 5.141 50 30 EKEAMN Cc1nc(C)c(C(C)N=Nc2c(Cl)cc(Cl)cc2Cl)o1 ZINC000004389620 210185750 /nfs/dbraw/zinc/18/57/50/210185750.db2.gz WOFNYGSEMXTBIK-CNHKJKLMSA-N 0 1 332.618 5.088 50 30 EKEAMN FC(F)(F)c1cc(Cl)c(N=NCc2cccs2)c(Cl)c1 ZINC000004390168 210186443 /nfs/dbraw/zinc/18/64/43/210186443.db2.gz QBXZOTKIRJAZQJ-NGYBGAFCSA-N 0 1 339.169 5.520 50 30 EKEAMN CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000004547090 210218816 /nfs/dbraw/zinc/21/88/16/210218816.db2.gz PDXPKVBKYBKSDK-VXLYETTFSA-N 0 1 332.787 5.002 50 30 EKEAMN CC(=NNc1nc2ccccc2s1)c1cccc(C(F)(F)F)c1 ZINC000004587160 210227420 /nfs/dbraw/zinc/22/74/20/210227420.db2.gz TWTJQDHKVSYJSD-UFFVCSGVSA-N 0 1 335.354 5.151 50 30 EKEAMN c1ccc2nc(N=NCc3c4ccccc4cc4ccccc43)ccc2c1 ZINC000004608498 210232160 /nfs/dbraw/zinc/23/21/60/210232160.db2.gz WPUVNKVSYJGULS-PCLIKHOPSA-N 0 1 347.421 5.987 50 30 EKEAMN CC(N=Nc1cccc2cccnc21)c1ccc2c3c(cccc31)CC2 ZINC000004646441 210237428 /nfs/dbraw/zinc/23/74/28/210237428.db2.gz NIMCGIMERAGMGD-MFKUBSTISA-N 0 1 337.426 5.323 50 30 EKEAMN CN(C)c1ccc(NN=C(N=Nc2ccccc2)c2ccccc2)cc1 ZINC000004733260 522137941 /nfs/dbraw/zinc/13/79/41/522137941.db2.gz GVGRXNFVDRAVMJ-WQQFVFIJSA-N 0 1 343.434 5.310 50 30 EKEAMN CC(N=Nc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1 ZINC000004737552 210264670 /nfs/dbraw/zinc/26/46/70/210264670.db2.gz YHCDOIZGLFQUBS-RCCKNPSSSA-N 0 1 331.375 5.098 50 30 EKEAMN CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2ccc([N+](=O)[O-])s2)c1 ZINC000004738192 210263699 /nfs/dbraw/zinc/26/36/99/210263699.db2.gz PLSGYORYOQMUEJ-CAOOACKPSA-N 0 1 338.816 5.063 50 30 EKEAMN CC(N=Nc1c(Cl)cncc1Cl)c1csc2ccccc21 ZINC000004738219 210264197 /nfs/dbraw/zinc/26/41/97/210264197.db2.gz MCAKPDFSPISADD-OCKHKDLRSA-N 0 1 336.247 5.439 50 30 EKEAMN C(=NNc1nc2ccccc2o1)c1cccc(Oc2ccccc2)c1 ZINC000004746677 210268660 /nfs/dbraw/zinc/26/86/60/210268660.db2.gz OJBYBJVELBTDND-KGENOOAVSA-N 0 1 329.359 5.066 50 30 EKEAMN C(=[NH+][N-]c1nc2ccccc2o1)c1cccc(Oc2ccccc2)c1 ZINC000004746677 210268657 /nfs/dbraw/zinc/26/86/57/210268657.db2.gz OJBYBJVELBTDND-KGENOOAVSA-N 0 1 329.359 5.066 50 30 EKEAMN Cc1ccc(N=C(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000004774760 210275067 /nfs/dbraw/zinc/27/50/67/210275067.db2.gz YRLUURIDIAMWOG-UHFFFAOYSA-N 0 1 331.375 5.094 50 30 EKEAMN O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1O ZINC000004812781 210284649 /nfs/dbraw/zinc/28/46/49/210284649.db2.gz PVJIQEOVQSCJKX-UXBLZVDNSA-N 0 1 343.209 5.748 50 30 biogenic,in-vitro EKEAMN O=[N+]([O-])c1ccc(C(N=Nc2ccccc2)=NNc2ccccc2)cc1 ZINC000004950430 210337371 /nfs/dbraw/zinc/33/73/71/210337371.db2.gz DLARSDSEYVUIBT-FACDVXMNSA-N 0 1 345.362 5.152 50 30 EKEAMN COc1cccc(C=NNc2c(Cl)cc(Cl)cc2Cl)c1 ZINC000005010255 563518558 /nfs/dbraw/zinc/51/85/58/563518558.db2.gz VVNGGLPXEBQLQO-QGMBQPNBSA-N 0 1 329.614 5.101 50 30 EKEAMN Cc1cc(N=NCc2ccc(Cl)cc2Cl)nc2ccccc12 ZINC000005023798 210365008 /nfs/dbraw/zinc/36/50/08/210365008.db2.gz IEWDUMVHMRUKCS-KEBDBYFISA-N 0 1 330.218 5.296 50 30 EKEAMN Clc1cc(Cl)c(N=NCc2ccccc2Cl)c(Cl)c1 ZINC000005417303 563531982 /nfs/dbraw/zinc/53/19/82/563531982.db2.gz JPLWDDKXZWMJQW-CNHKJKLMSA-N 0 1 334.033 5.746 50 30 EKEAMN CCOc1ccc2ccccc2c1C=NNc1nc2ccccc2s1 ZINC000005466714 563533608 /nfs/dbraw/zinc/53/36/08/563533608.db2.gz RQVKQNTZDMLAGF-FYJGNVAPSA-N 0 1 347.443 5.294 50 30 EKEAMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc2c3c(cccc31)CC2 ZINC000005480204 563534248 /nfs/dbraw/zinc/53/42/48/563534248.db2.gz SXCWHWSQJLXODS-YDZHTSKRSA-N 0 1 343.455 5.384 50 30 EKEAMN CC(=NNc1nc2ccccc2s1)c1ccc2c3c(cccc31)CC2 ZINC000005480204 563534246 /nfs/dbraw/zinc/53/42/46/563534246.db2.gz SXCWHWSQJLXODS-YDZHTSKRSA-N 0 1 343.455 5.384 50 30 EKEAMN C=CCCCCCCCCc1n[nH]c(SC/C=C(\C)Cl)n1 ZINC000005828243 564070675 /nfs/dbraw/zinc/07/06/75/564070675.db2.gz RKJFXCRHEBNJTP-WYMLVPIESA-N 0 1 327.925 5.499 50 30 EKEAMN C=CCCCCCCCCc1nnc(SC/C=C(\C)Cl)[nH]1 ZINC000005828243 564070674 /nfs/dbraw/zinc/07/06/74/564070674.db2.gz RKJFXCRHEBNJTP-WYMLVPIESA-N 0 1 327.925 5.499 50 30 EKEAMN C=CCCCCCCCCc1n[nH]c(SCc2ccccc2)n1 ZINC000005830628 518700212 /nfs/dbraw/zinc/70/02/12/518700212.db2.gz RBKNSIMVIVZFAH-UHFFFAOYSA-N 0 1 329.513 5.556 50 30 EKEAMN C=CCCCCCCCCc1nc(SCc2ccccc2)n[nH]1 ZINC000005830628 518700204 /nfs/dbraw/zinc/70/02/04/518700204.db2.gz RBKNSIMVIVZFAH-UHFFFAOYSA-N 0 1 329.513 5.556 50 30 EKEAMN C(=NN=c1[nH]c2ccccc2[nH]1)c1c2ccccc2cc2ccccc21 ZINC000005909088 563553963 /nfs/dbraw/zinc/55/39/63/563553963.db2.gz IWJXYYQXQHZLFL-OEAKJJBVSA-N 0 1 336.398 5.315 50 30 EKEAMN C[C@@H](/N=C/c1ccc(/C=N/[C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000005961676 564057336 /nfs/dbraw/zinc/05/73/36/564057336.db2.gz IEDQNNBCANUHPF-BYTAKIFUSA-N 0 1 340.470 6.047 50 30 EKEAMN CCCOC(=O)Nc1ccccc1N=C1CCCC1=Cc1ccccc1 ZINC000006052258 564073061 /nfs/dbraw/zinc/07/30/61/564073061.db2.gz TWVWNSUCYZBHSW-AJVCOWBVSA-N 0 1 348.446 5.985 50 30 EKEAMN C/C(=N\OCc1ccccc1)c1cccc(N2Cc3ccccc3C2)c1 ZINC000006238001 518471989 /nfs/dbraw/zinc/47/19/89/518471989.db2.gz PXIAPQMCPKOQOG-HKOYGPOVSA-N 0 1 342.442 5.148 50 30 EKEAMN Cc1c(C)c(C)c(CSC(=N)Nc2ccc(F)cc2)c(C)c1C ZINC000006469558 563568817 /nfs/dbraw/zinc/56/88/17/563568817.db2.gz AYXYQSADHMSCBT-UHFFFAOYSA-N 0 1 330.472 5.247 50 30 EKEAMN CC(C)(C)c1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000006781513 563586026 /nfs/dbraw/zinc/58/60/26/563586026.db2.gz GBJYULADQNTVHK-DEDYPNTBSA-N 0 1 342.512 5.168 50 30 EKEAMN CCN(CC)c1ccc(/C=C/C(=O)c2c(O)ccc3ccccc32)cc1 ZINC000008048263 564162400 /nfs/dbraw/zinc/16/24/00/564162400.db2.gz OHUQICOBZVVQIE-RVDMUPIBSA-N 0 1 345.442 5.288 50 30 EKEAMN CCCCCCCCc1n[nH]c(SCc2ccc(C)cc2C)n1 ZINC000008432574 564165325 /nfs/dbraw/zinc/16/53/25/564165325.db2.gz BTCQDWVIGSRURO-UHFFFAOYSA-N 0 1 331.529 5.617 50 30 EKEAMN CCCCCCCCc1nc(SCc2ccc(C)cc2C)n[nH]1 ZINC000008432574 564165324 /nfs/dbraw/zinc/16/53/24/564165324.db2.gz BTCQDWVIGSRURO-UHFFFAOYSA-N 0 1 331.529 5.617 50 30 EKEAMN O/N=C(\c1ccc(Cl)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl ZINC000008656020 564166229 /nfs/dbraw/zinc/16/62/29/564166229.db2.gz XLKFPTSFBIEJHV-ZNLOWLRUSA-N 0 1 340.637 5.629 50 30 EKEAMN O/N=C(\c1ccc(Cl)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl ZINC000008656028 564166218 /nfs/dbraw/zinc/16/62/18/564166218.db2.gz XLKFPTSFBIEJHV-SGFPKLHMSA-N 0 1 340.637 5.629 50 30 EKEAMN O=[N+]([O-])c1ccc(-c2ccc(/C=N/[C@H]3C[C@H]3c3ccccc3)cc2)cc1 ZINC000008739322 563638470 /nfs/dbraw/zinc/63/84/70/563638470.db2.gz MHVRYHFVOKXUDT-MFDGSOIASA-N 0 1 342.398 5.237 50 30 EKEAMN C=CC[C@@H]1CC=C[C@@H](C)N1Cc1nc(-c2ccccc2Cl)oc1C ZINC000011933251 211269671 /nfs/dbraw/zinc/26/96/71/211269671.db2.gz JCGFHEAEDBCMEW-GDBMZVCRSA-N 0 1 342.870 5.399 50 30 EKEAMN C=C(C)CN(CC)Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C ZINC000011933886 211270444 /nfs/dbraw/zinc/27/04/44/211270444.db2.gz 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/nfs/dbraw/zinc/14/12/78/519141278.db2.gz SYRXUHNDEQUDST-GFCCVEGCSA-N 0 1 342.826 5.093 50 30 EKEAMN Cc1cccc(/C(=N\c2ccc(C)c(Cl)c2)NC2CCCCC2)c1 ZINC000017293700 524148208 /nfs/dbraw/zinc/14/82/08/524148208.db2.gz USSRDSJJYHOVAN-UHFFFAOYSA-N 0 1 340.898 5.957 50 30 EKEAMN CC(C)CN(/C=N/c1sc2c(c1C#N)CCCCC2)CC(C)C ZINC000017967093 563846728 /nfs/dbraw/zinc/84/67/28/563846728.db2.gz NEPJPYLPBJZQEA-FYJGNVAPSA-N 0 1 331.529 5.162 50 30 EKEAMN O=[N+]([O-])c1ccc(-c2ccc(/C=N/[C@H]3C[C@@H]3c3ccccc3)cc2)cc1 ZINC000018056951 564017840 /nfs/dbraw/zinc/01/78/40/564017840.db2.gz MHVRYHFVOKXUDT-WCQUILQHSA-N 0 1 342.398 5.237 50 30 EKEAMN O=[N+]([O-])c1ccc(-c2ccc(/C=N/[C@@H]3C[C@@H]3c3ccccc3)cc2)cc1 ZINC000018128012 201993637 /nfs/dbraw/zinc/99/36/37/201993637.db2.gz MHVRYHFVOKXUDT-AIBKJFCZSA-N 0 1 342.398 5.237 50 30 EKEAMN C=CCNCc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000028427635 564079212 /nfs/dbraw/zinc/07/92/12/564079212.db2.gz VVFDNPRWJDYWPW-UHFFFAOYSA-N 0 1 336.262 5.156 50 30 EKEAMN C(=[NH+][N-]c1nc2ccccc2s1)c1cccc(Oc2ccccc2)c1 ZINC000031829236 518380866 /nfs/dbraw/zinc/38/08/66/518380866.db2.gz UHEFCPUYMNTBLP-STZFKDTASA-N 0 1 345.427 5.535 50 30 EKEAMN C(=NNc1nc2ccccc2s1)c1cccc(Oc2ccccc2)c1 ZINC000031829236 518380857 /nfs/dbraw/zinc/38/08/57/518380857.db2.gz UHEFCPUYMNTBLP-STZFKDTASA-N 0 1 345.427 5.535 50 30 EKEAMN O=C(/C=C/c1cccc(F)c1)c1ccc(OCc2ccccc2)cc1O ZINC000032502204 564161570 /nfs/dbraw/zinc/16/15/70/564161570.db2.gz YDPRUWAZZKLHBD-FMIVXFBMSA-N 0 1 348.373 5.006 50 30 EKEAMN O/N=C1\C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1c1ccccc1 ZINC000033901448 564000119 /nfs/dbraw/zinc/00/01/19/564000119.db2.gz QWMMGJJMBIYAMK-LSFYZVNXSA-N 0 1 342.442 5.076 50 30 EKEAMN C=CCN(Cc1cccn1Cc1ccccc1)Cc1ccc(C)cc1 ZINC000035840984 213050777 /nfs/dbraw/zinc/05/07/77/213050777.db2.gz KRKPTNYWGAVXKV-UHFFFAOYSA-N 0 1 330.475 5.033 50 30 EKEAMN C=CCN(Cc1cccn1Cc1ccc(F)cc1)[C@@H](C)c1ccccc1 ZINC000035843751 213050293 /nfs/dbraw/zinc/05/02/93/213050293.db2.gz HJUKCEWNKFYXSP-IBGZPJMESA-N 0 1 348.465 5.425 50 30 EKEAMN C=CCN(Cc1cccn1Cc1ccc(F)cc1)[C@H](C)c1ccccc1 ZINC000035843752 213050324 /nfs/dbraw/zinc/05/03/24/213050324.db2.gz HJUKCEWNKFYXSP-LJQANCHMSA-N 0 1 348.465 5.425 50 30 EKEAMN C=CCC(O)(CC=C)c1ccc(CN(Cc2cccs2)C(C)C)o1 ZINC000036154632 213074981 /nfs/dbraw/zinc/07/49/81/213074981.db2.gz VWGJUTXOSBUNSI-UHFFFAOYSA-N 0 1 345.508 5.092 50 30 EKEAMN CCCc1cc(C(=O)C(C#N)c2ccc3ccccc3n2)sc1C ZINC000040150593 258059783 /nfs/dbraw/zinc/05/97/83/258059783.db2.gz NHOCKOIGHQFTFU-INIZCTEOSA-N 0 1 334.444 5.047 50 30 EKEAMN CCCc1cc(C(=O)C(C#N)c2ccc3ccccc3n2)sc1C ZINC000040150594 258059871 /nfs/dbraw/zinc/05/98/71/258059871.db2.gz NHOCKOIGHQFTFU-MRXNPFEDSA-N 0 1 334.444 5.047 50 30 EKEAMN Cc1cc2c(cc1C)NC1(CCCCCC1)C(=NCCC(C)C)N2 ZINC000046153063 563362280 /nfs/dbraw/zinc/36/22/80/563362280.db2.gz XUZBWLDYFZDXGJ-UHFFFAOYSA-N 0 1 327.516 5.678 50 30 EKEAMN CN(CC#CC=C(c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000057234782 564153427 /nfs/dbraw/zinc/15/34/27/564153427.db2.gz SATBUAPKQQMZLZ-UHFFFAOYSA-N 0 1 337.466 5.254 50 30 EKEAMN Cc1cccc(C=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)n1 ZINC000066088693 564124212 /nfs/dbraw/zinc/12/42/12/564124212.db2.gz HUWUPWOWFCUTPG-IFRROFPPSA-N 0 1 348.155 5.162 50 30 EKEAMN C(=[NH+][N-]c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1 ZINC000071769504 563965629 /nfs/dbraw/zinc/96/56/29/563965629.db2.gz ODCRVDJJTVGYPZ-XQNSMLJCSA-N 0 1 338.414 5.190 50 30 EKEAMN C(=NNc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1 ZINC000071769504 563965628 /nfs/dbraw/zinc/96/56/28/563965628.db2.gz ODCRVDJJTVGYPZ-XQNSMLJCSA-N 0 1 338.414 5.190 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1Br ZINC000086040927 563974046 /nfs/dbraw/zinc/97/40/46/563974046.db2.gz LBPUMLHHHQAJBK-REZTVBANSA-N 0 1 345.023 5.212 50 30 EKEAMN COc1ccc(Cl)cc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000086040932 563974062 /nfs/dbraw/zinc/97/40/62/563974062.db2.gz ZPKBPIZLAPFATC-CNHKJKLMSA-N 0 1 330.598 5.112 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1cc(Cl)ccc1Cl ZINC000086040936 563974076 /nfs/dbraw/zinc/97/40/76/563974076.db2.gz FROKKCYNMHEKOZ-NGYBGAFCSA-N 0 1 335.017 5.756 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1cccc(Cl)c1Cl ZINC000086040940 563974093 /nfs/dbraw/zinc/97/40/93/563974093.db2.gz ZMOOJZRFTGIWKJ-NGYBGAFCSA-N 0 1 335.017 5.756 50 30 EKEAMN CC(=O)c1ccc(Cl)c(N=Cc2cc(Cl)cc(Cl)c2O)c1 ZINC000096425649 218794449 /nfs/dbraw/zinc/79/44/49/218794449.db2.gz RZCHRSXEBHTAPB-FBCYGCLPSA-N 0 1 342.609 5.306 50 30 EKEAMN C=CCCCCCCCCc1n[nH]c(SCCCCCCC)n1 ZINC000097951172 563963234 /nfs/dbraw/zinc/96/32/34/563963234.db2.gz NOJAAQZBXMZDCE-UHFFFAOYSA-N 0 1 337.577 6.326 50 30 EKEAMN C=CCCCCCCCCc1nnc(SCCCCCCC)[nH]1 ZINC000097951172 563963233 /nfs/dbraw/zinc/96/32/33/563963233.db2.gz NOJAAQZBXMZDCE-UHFFFAOYSA-N 0 1 337.577 6.326 50 30 EKEAMN CCCCCCCCSc1nc(CCCCCCCC)n[nH]1 ZINC000097952121 563963239 /nfs/dbraw/zinc/96/32/39/563963239.db2.gz KQJXXEUARJOCNY-UHFFFAOYSA-N 0 1 325.566 6.160 50 30 EKEAMN CCCCCCCCSc1nnc(CCCCCCCC)[nH]1 ZINC000097952121 563963238 /nfs/dbraw/zinc/96/32/38/563963238.db2.gz KQJXXEUARJOCNY-UHFFFAOYSA-N 0 1 325.566 6.160 50 30 EKEAMN CCCCCCCCCCCCCCCCCC(O)=CC(=O)OC ZINC000100061626 219089933 /nfs/dbraw/zinc/08/99/33/219089933.db2.gz ZHYWEHNCZJJFQZ-UHFFFAOYSA-N 0 1 340.548 6.380 50 30 EKEAMN CCCCCCCCCCCCCCCCCCN1CCOCC1 ZINC000100065855 258068754 /nfs/dbraw/zinc/06/87/54/258068754.db2.gz GSMSOLOCRKCJMR-UHFFFAOYSA-N 0 1 339.608 6.580 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCC1 ZINC000100314385 563992161 /nfs/dbraw/zinc/99/21/61/563992161.db2.gz OBRPTBMTKGIPQL-RGVLZGJSSA-N 0 1 335.234 5.050 50 30 EKEAMN Clc1[nH]c(-c2ccccc2)nc1C=NCc1ccc(Cl)cc1 ZINC000100390351 219098366 /nfs/dbraw/zinc/09/83/66/219098366.db2.gz JCRIBCJXHOOKTO-RGVLZGJSSA-N 0 1 330.218 5.003 50 30 EKEAMN FC(F)(F)c1cccc(N=Cc2nc(-c3ccccc3)[nH]c2Cl)c1 ZINC000100407546 219098539 /nfs/dbraw/zinc/09/85/39/219098539.db2.gz LEZZFEAADHQWDU-LSHDLFTRSA-N 0 1 349.743 5.500 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1cccc(Br)c1 ZINC000100456874 563982624 /nfs/dbraw/zinc/98/26/24/563982624.db2.gz NELPGSUOVURHAO-REZTVBANSA-N 0 1 345.023 5.212 50 30 EKEAMN O/N=C(\c1ccc(Cl)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl ZINC000100467621 219099985 /nfs/dbraw/zinc/09/99/85/219099985.db2.gz XLKFPTSFBIEJHV-FUGRWSRWSA-N 0 1 340.637 5.629 50 30 EKEAMN O/N=C(\c1ccc(Cl)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl ZINC000100467625 563992455 /nfs/dbraw/zinc/99/24/55/563992455.db2.gz XLKFPTSFBIEJHV-YMYNOVCJSA-N 0 1 340.637 5.629 50 30 EKEAMN O=[N+]([O-])c1ccc(-c2ccc(/C=N\[C@H]3C[C@@H]3c3ccccc3)cc2)cc1 ZINC000100477277 563992578 /nfs/dbraw/zinc/99/25/78/563992578.db2.gz MHVRYHFVOKXUDT-WDOSNKBOSA-N 0 1 342.398 5.237 50 30 EKEAMN Oc1ccc(/N=C/c2cccs2)cc1-c1nc2ccccc2s1 ZINC000100702156 219104319 /nfs/dbraw/zinc/10/43/19/219104319.db2.gz JHDASQOZTHQCHV-YBFXNURJSA-N 0 1 336.441 5.481 50 30 EKEAMN CCCCCCCCCCCCCCCc1cc(O)ccc1[N+](=O)[O-] ZINC000100815602 564076298 /nfs/dbraw/zinc/07/62/98/564076298.db2.gz FMCPBIUWCHGIMT-UHFFFAOYSA-N 0 1 349.515 6.934 50 30 EKEAMN C[C@@H]1/C(=N\O)C[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 ZINC000100839896 219108596 /nfs/dbraw/zinc/10/85/96/219108596.db2.gz IXJNSRRYDLWBGA-SUSCCPCOSA-N 0 1 349.261 5.235 50 30 EKEAMN C[C@@H]1/C(=N\O)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 ZINC000100839905 219108804 /nfs/dbraw/zinc/10/88/04/219108804.db2.gz IXJNSRRYDLWBGA-IADJBYCMSA-N 0 1 349.261 5.235 50 30 EKEAMN CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2cc(Cl)ccc2O)c1 ZINC000100925547 204000140 /nfs/dbraw/zinc/00/01/40/204000140.db2.gz XSEQIKNBOQYROH-AWQFTUOYSA-N 0 1 338.234 5.453 50 30 EKEAMN CCCCCCCCCCCC(=O)Sc1n[nH]c(=S)s1 ZINC000101358399 563983022 /nfs/dbraw/zinc/98/30/22/563983022.db2.gz RSJUHVYHWCRGLB-UHFFFAOYSA-N 0 1 332.560 5.740 50 30 EKEAMN O/N=C1\C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000102056207 219182690 /nfs/dbraw/zinc/18/26/90/219182690.db2.gz QWMMGJJMBIYAMK-XOVADIOBSA-N 0 1 342.442 5.076 50 30 EKEAMN Oc1c(Br)cc(Cl)cc1/C=N/c1ccc(Cl)cc1 ZINC000102422540 204037350 /nfs/dbraw/zinc/03/73/50/204037350.db2.gz 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C[C@@H](/N=C/c1ccc(/C=N\[C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000230207330 564155132 /nfs/dbraw/zinc/15/51/32/564155132.db2.gz IEDQNNBCANUHPF-SZWOGBHKSA-N 0 1 340.470 6.047 50 30 EKEAMN C[C@@H](/N=C\c1ccc(/C=N/[C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000230207340 564155139 /nfs/dbraw/zinc/15/51/39/564155139.db2.gz IEDQNNBCANUHPF-FHFKIZNFSA-N 0 1 340.470 6.047 50 30 EKEAMN O/N=C1\C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1c1ccccc1 ZINC000245327773 258000140 /nfs/dbraw/zinc/00/01/40/258000140.db2.gz QWMMGJJMBIYAMK-QCKRQCLHSA-N 0 1 342.442 5.076 50 30 EKEAMN O=[N+]([O-])c1cc(N=Cc2cc(Cl)cc(Cl)c2O)ccc1Cl ZINC000252461435 564118728 /nfs/dbraw/zinc/11/87/28/564118728.db2.gz MJLPCFQIJFRZDF-UHFFFAOYSA-N 0 1 345.569 5.011 50 30 EKEAMN Oc1c(Cl)cc(Cl)cc1C=Nc1cc(Cl)cc(Cl)c1 ZINC000252462614 564132110 /nfs/dbraw/zinc/13/21/10/564132110.db2.gz UUWUXQFTLDWNOU-UHFFFAOYSA-N 0 1 335.017 5.756 50 30 EKEAMN CC(N=Nc1cccc2cccnc21)c1ccc2c3c(cccc31)CC2 ZINC000252621871 564122879 /nfs/dbraw/zinc/12/28/79/564122879.db2.gz 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