smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CN=Nc2cc(C)c3cccc(C)c3n2)c(OC)c1 ZINC000005006911 564005679 /nfs/dbraw/zinc/00/56/79/564005679.db2.gz BXRPCZKZLNORTG-CIAFOILYSA-N 0 1 335.407 4.315 40 30 EIEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1 ZINC000408738488 257889966 /nfs/dbraw/zinc/88/99/66/257889966.db2.gz ZMZHOPAVPMJHKH-DEDYPNTBSA-N 0 1 334.379 4.448 40 30 EIEBMN CC1(C)CC(=O)C2=C(Nc3ccccc3)N[C@H]3CCCC[C@H]3N=C2C1 ZINC000021123146 257856009 /nfs/dbraw/zinc/85/60/09/257856009.db2.gz VQNKQNJSFVYCFG-CVEARBPZSA-N 0 1 337.467 4.055 40 30 EIEBMN Cn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccccc2C#N)o1 ZINC000408670930 563535733 /nfs/dbraw/zinc/53/57/33/563535733.db2.gz YOFLQHCNXULWFH-LPYMAVHISA-N 0 1 341.374 4.151 40 30 EIEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2C(F)(F)F)c1O ZINC000006229689 563561689 /nfs/dbraw/zinc/56/16/89/563561689.db2.gz JRWCNESCRSFVEA-UFWORHAWSA-N 0 1 340.257 4.078 40 30 EIEBMN C/C(=N\N(c1ccccc1)c1ccccc1)c1c(O)cc(C)oc1=O ZINC000008655313 563634304 /nfs/dbraw/zinc/63/43/04/563634304.db2.gz CPMSDWKLQXVAJD-RCCKNPSSSA-N 0 1 334.375 4.216 40 30 EIEBMN C#CCOc1ccc2ccccc2c1C=NNc1nc2ccccc2[nH]1 ZINC000409182700 564010857 /nfs/dbraw/zinc/01/08/57/564010857.db2.gz NVPXOEAMEBJUGM-HYARGMPZSA-N 0 1 340.386 4.174 40 30 EIEBMN O/N=C/c1ccc(-c2ccc(I)cc2Cl)o1 ZINC000020154459 212107077 /nfs/dbraw/zinc/10/70/77/212107077.db2.gz WDOAJHDYWAWLLP-MKMNVTDBSA-N 0 1 347.539 4.013 40 30 EIEBMN CCn1cc(C=NN=c2[nH]c3ccccc3n2CC)c2ccccc21 ZINC000408691975 563571781 /nfs/dbraw/zinc/57/17/81/563571781.db2.gz AFKXHNGTGBDTFH-FYJGNVAPSA-N 0 1 331.423 4.477 40 30 EIEBMN CCn1c2ccccc2nc1NN=Cc1cc([N+](=O)[O-])ccc1Cl ZINC000408692645 563573898 /nfs/dbraw/zinc/57/38/98/563573898.db2.gz RMILMOAHIUWOAN-VCHYOVAHSA-N 0 1 343.774 4.064 40 30 EIEBMN C(=NN=c1[nH]c2ccccc2s1)c1ccc(N2CCCCC2)o1 ZINC000408878034 564007775 /nfs/dbraw/zinc/00/77/75/564007775.db2.gz ZCAYYAFSZFQQTD-LDADJPATSA-N 0 1 326.425 4.326 40 30 EIEBMN Cc1[nH]c2ccccc2c1C=C1SC(=N)C(c2nccs2)=C1O ZINC000108016286 564129990 /nfs/dbraw/zinc/12/99/90/564129990.db2.gz NWYPZMWERBAODU-QFYJTSQWSA-N 0 1 339.445 4.351 40 30 EIEBMN N#Cc1ccccc1CSc1nc2ccc(Br)cc2[nH]1 ZINC000005728963 205776042 /nfs/dbraw/zinc/77/60/42/205776042.db2.gz ZFIRAHWDUCMPLA-UHFFFAOYSA-N 0 1 344.237 4.489 40 30 EIEBMN C[C@H](NCc1cc(Br)ccc1OCC#N)c1ccccc1 ZINC000016576942 525427770 /nfs/dbraw/zinc/42/77/70/525427770.db2.gz BHBAOFHXNZBUKO-ZDUSSCGKSA-N 0 1 345.240 4.202 40 30 EIEBMN C[C@@H](NCc1cc(Br)ccc1OCC#N)c1ccccc1 ZINC000016576940 525511918 /nfs/dbraw/zinc/51/19/18/525511918.db2.gz BHBAOFHXNZBUKO-CYBMUJFWSA-N 0 1 345.240 4.202 40 30 EIEBMN O=[N+]([O-])c1ccc([N-][NH+]=C(NCc2ccccc2)c2ccccc2)cc1 ZINC000005003205 527358204 /nfs/dbraw/zinc/35/82/04/527358204.db2.gz IURMCPDZJARRCO-UHFFFAOYSA-N 0 1 346.390 4.158 40 30 EIEBMN Cc1cc(N2CCCC2)ccc1/C=N/OCc1cccc([N+](=O)[O-])c1 ZINC000408588701 563487172 /nfs/dbraw/zinc/48/71/72/563487172.db2.gz CHWJAVPECOMEDI-DEDYPNTBSA-N 0 1 339.395 4.054 40 30 EIEBMN CC(C)Oc1ccc(C=NNc2nc3ccccc3s2)c(O)c1 ZINC000408592390 563492683 /nfs/dbraw/zinc/49/26/83/563492683.db2.gz XYPFHQMIZVSZKD-VCHYOVAHSA-N 0 1 327.409 4.235 40 30 EIEBMN O=[N+]([O-])c1cccc(C=Nc2ccc3nc(C(F)(F)F)[nH]c3c2)c1 ZINC000013233718 563693046 /nfs/dbraw/zinc/69/30/46/563693046.db2.gz KTYWGOKOXHBNCE-UFWORHAWSA-N 0 1 334.257 4.241 40 30 EIEBMN O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)cc(Cl)c1O ZINC000409079946 564009522 /nfs/dbraw/zinc/00/95/22/564009522.db2.gz GZKMDYPPOOXOLK-GHXNOFRVSA-N 0 1 334.158 4.044 40 30 EIEBMN Cc1cc(NN=Cc2ccc(Cl)cc2)c2cc3c(cc2n1)OCO3 ZINC000031769264 202209960 /nfs/dbraw/zinc/20/99/60/202209960.db2.gz HVPGFGXSGHZPGN-UKWGHVSLSA-N 0 1 339.782 4.371 40 30 EIEBMN OCCSc1ccc(-c2ccc(/C=N/O)o2)c(Cl)c1Cl ZINC000022124752 212278225 /nfs/dbraw/zinc/27/82/25/212278225.db2.gz JTFZOAGCJRQSNI-FRKPEAEDSA-N 0 1 332.208 4.146 40 30 EIEBMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(/C=N\O)c1 ZINC000409089844 564009709 /nfs/dbraw/zinc/00/97/09/564009709.db2.gz KPMWVEBSPYAXDZ-LSCVHKIXSA-N 0 1 326.230 4.214 40 30 EIEBMN CCOc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OC ZINC000103317369 564013640 /nfs/dbraw/zinc/01/36/40/564013640.db2.gz CIAVJUFAYTYXFG-WQRHYEAKSA-N 0 1 327.409 4.150 40 30 EIEBMN CCOc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1OC ZINC000103317369 564013641 /nfs/dbraw/zinc/01/36/41/564013641.db2.gz CIAVJUFAYTYXFG-WQRHYEAKSA-N 0 1 327.409 4.150 40 30 EIEBMN COc1ccc(C(C)=NNc2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000014408455 564023410 /nfs/dbraw/zinc/02/34/10/564023410.db2.gz PCMZOWDOKGFEMR-VCHYOVAHSA-N 0 1 342.380 4.049 40 30 EIEBMN Cn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000007343366 564126661 /nfs/dbraw/zinc/12/66/61/564126661.db2.gz MHYBUVDONHJJMH-CIAFOILYSA-N 0 1 334.354 4.418 40 30 EIEBMN Cc1nc(N)c(C#N)c(-c2cc(Cl)ccc2O)c1-c1ccccc1 ZINC000408980709 564133663 /nfs/dbraw/zinc/13/36/63/564133663.db2.gz SLYVEIKDBKEHCC-UHFFFAOYSA-N 0 1 335.794 4.367 40 30 EIEBMN N#Cc1ccc(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 ZINC000020763658 212170090 /nfs/dbraw/zinc/17/00/90/212170090.db2.gz BOLBQMMDMJXMJE-UHFFFAOYSA-N 0 1 326.812 4.289 40 30 EIEBMN Cc1cc(N=NCc2ccccc2Cl)nc(-c2ccccc2O)n1 ZINC000036237443 525047169 /nfs/dbraw/zinc/04/71/69/525047169.db2.gz VYUJWIRZESYEJA-JAIQZWGSSA-N 0 1 338.798 4.257 40 30 EIEBMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(Br)cc1 ZINC000035227576 563515619 /nfs/dbraw/zinc/51/56/19/563515619.db2.gz MMNCHMXSULBLSO-GRSHGNNSSA-N 0 1 329.201 4.162 40 30 EIEBMN CCCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000138764897 564130035 /nfs/dbraw/zinc/13/00/35/564130035.db2.gz KVUWALZXOUPHEM-SWSUDDKPSA-N 0 1 344.461 4.350 40 30 EIEBMN Cc1cc(N2CCCC2)c(C)cc1/C=N/OCc1ccccc1C#N ZINC000408593518 563493556 /nfs/dbraw/zinc/49/35/56/563493556.db2.gz AJLZWONJLVQDRY-OEAKJJBVSA-N 0 1 333.435 4.326 40 30 EIEBMN C(=NNc1c2ccccc2nc2c1CCCC2)c1ccc2c(c1)OCO2 ZINC000005594106 563541737 /nfs/dbraw/zinc/54/17/37/563541737.db2.gz HOIYGEMGNXZXOH-WSDLNYQXSA-N 0 1 345.402 4.288 40 30 EIEBMN C#CCn1cc(C=NN=c2[nH]c3ccccc3n2CC)c2ccccc21 ZINC000408692109 563572442 /nfs/dbraw/zinc/57/24/42/563572442.db2.gz DPUAGSBAXBUXAN-HYARGMPZSA-N 0 1 341.418 4.090 40 30 EIEBMN COc1ccc(C=NNc2cc(C)nc3ccc(C)cc32)cc1OC ZINC000005006953 564005654 /nfs/dbraw/zinc/00/56/54/564005654.db2.gz RISYFLMBYVICGN-CIAFOILYSA-N 0 1 335.407 4.315 40 30 EIEBMN N#Cc1ccc2nc([C@H]3CC[N@H+](Cc4ccccc4Cl)C3)[nH]c2c1 ZINC000035446831 564083561 /nfs/dbraw/zinc/08/35/61/564083561.db2.gz DTZFRIKHCNUTEA-HNNXBMFYSA-N 0 1 336.826 4.077 40 30 biogenic,in-vitro EIEBMN O=c1[nH]c(=S)[nH]nc1-c1ccccc1N=Cc1c[nH]c2ccccc12 ZINC000054363757 214234048 /nfs/dbraw/zinc/23/40/48/214234048.db2.gz XULRYYYVGYFPFI-KEBDBYFISA-N 0 1 347.403 4.139 40 30 EIEBMN CCn1c2ccccc2nc1NN=Cc1c(O)ccc2ccccc21 ZINC000408692478 563573627 /nfs/dbraw/zinc/57/36/27/563573627.db2.gz NHAHXBRKHYTJBP-FYJGNVAPSA-N 0 1 330.391 4.361 40 30 EIEBMN CCCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000033615037 564129902 /nfs/dbraw/zinc/12/99/02/564129902.db2.gz KVUWALZXOUPHEM-GETRYHMISA-N 0 1 344.461 4.350 40 30 EIEBMN Cc1ccc(C(Nc2ccccc2C(=O)[O-])=[NH+]Cc2cccnc2)cc1 ZINC000020799348 212173750 /nfs/dbraw/zinc/17/37/50/212173750.db2.gz RQIAPPNJHMNFQS-UHFFFAOYSA-N 0 1 345.402 4.147 40 30 EIEBMN N#Cc1ccc(CSc2nc(-c3ccccc3Cl)n[nH]2)cc1 ZINC000009198252 211052134 /nfs/dbraw/zinc/05/21/34/211052134.db2.gz OZJJCXKQIGIGQV-UHFFFAOYSA-N 0 1 326.812 4.289 40 30 EIEBMN CCOc1ccc(C=NNc2cc(C)nc3ccc(OC)cc32)cc1 ZINC000005007008 210358936 /nfs/dbraw/zinc/35/89/36/210358936.db2.gz KNBWAWPSSGCPJH-FYJGNVAPSA-N 0 1 335.407 4.397 40 30 EIEBMN Oc1ccc(/C=N\c2ccc(O)c(-c3nc4ccccc4o3)c2)c(O)c1 ZINC000005605056 526341613 /nfs/dbraw/zinc/34/16/13/526341613.db2.gz ZUMLYRAKSWWFCL-NHDPSOOVSA-N 0 1 346.342 4.362 40 30 EIEBMN CCN(CC)c1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000408588465 563485934 /nfs/dbraw/zinc/48/59/34/563485934.db2.gz BPJCNKNNRDWFPJ-DEDYPNTBSA-N 0 1 341.411 4.300 40 30 EIEBMN CCOc1ccc(C=NNc2cc(-c3ccccc3)nc(C)n2)c(O)c1 ZINC000004595560 564005224 /nfs/dbraw/zinc/00/52/24/564005224.db2.gz NFZZMOLXNIOAJP-FYJGNVAPSA-N 0 1 348.406 4.002 40 30 EIEBMN O/N=C(\Cc1ccccc1)c1ccc(OCc2ccccc2)cc1O ZINC000006474756 527588620 /nfs/dbraw/zinc/58/86/20/527588620.db2.gz ADQBTXUWLLSLAL-LSDHQDQOSA-N 0 1 333.387 4.392 40 30 EIEBMN CCn1c2ccccc2nc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000016162951 563805122 /nfs/dbraw/zinc/80/51/22/563805122.db2.gz SUEFAOQDOZHVMJ-FYJGNVAPSA-N 0 1 345.406 4.007 40 30 EIEBMN Brc1cc(/C=N/Cc2ccccc2)oc1N1CCCC1 ZINC000059678322 564050958 /nfs/dbraw/zinc/05/09/58/564050958.db2.gz DLOZNGVKCBWXPU-LDADJPATSA-N 0 1 333.229 4.261 40 30 EIEBMN CCn1c2ccccc2nc1N=NCc1cccc(Br)c1 ZINC000408692794 568414859 /nfs/dbraw/zinc/41/48/59/568414859.db2.gz VOOOUCAHWWHVEY-WOJGMQOQSA-N 0 1 343.228 4.265 40 30 EIEBMN COc1ccc(C(C)=NNc2nc3ccccc3s2)c(OC)c1 ZINC000020754535 212170518 /nfs/dbraw/zinc/17/05/18/212170518.db2.gz ZIKKJSCRQJAWHG-YBFXNURJSA-N 0 1 327.409 4.150 40 30 EIEBMN C/C(=N/N=C1\NC(=O)C(c2ccccc2)S1)c1ccc(Cl)cc1 ZINC000009189497 211050336 /nfs/dbraw/zinc/05/03/36/211050336.db2.gz RMLGVSBXYSFXBT-PFHZTYADSA-N 0 1 343.839 4.024 40 30 EIEBMN CC(=NN=c1[nH]c2ccccc2n1C)c1ccc(Br)cc1 ZINC000408657021 563522901 /nfs/dbraw/zinc/52/29/01/563522901.db2.gz MSUKGPDBBLYOHS-ODLFYWEKSA-N 0 1 343.228 4.172 40 30 EIEBMN COc1ccc(O)c(C=Nc2ccc3nc(C(F)(F)F)[nH]c3c2)c1 ZINC000005940317 563554714 /nfs/dbraw/zinc/55/47/14/563554714.db2.gz QGHNABFNODQXHG-DNTJNYDQSA-N 0 1 335.285 4.047 40 30 EIEBMN CCn1c2ccccc2[nH]c1=NN=Cc1c(C)n(C)c2ccccc12 ZINC000408692260 563572659 /nfs/dbraw/zinc/57/26/59/563572659.db2.gz IQZRLMLDJJBOLG-FYJGNVAPSA-N 0 1 331.423 4.302 40 30 EIEBMN FC(F)(F)c1ccc(NN=Cc2cccc(Br)c2)nc1 ZINC000005658788 564032902 /nfs/dbraw/zinc/03/29/02/564032902.db2.gz HYPQPKFSTKXNML-FBCYGCLPSA-N 0 1 344.134 4.309 40 30 EIEBMN N#C[C@H]1C=C(Cl)c2ccc(Cl)cc2N1C(=O)c1ccccc1 ZINC000001718209 564099097 /nfs/dbraw/zinc/09/90/97/564099097.db2.gz KRVKFLXGPCFEAO-CYBMUJFWSA-N 0 1 329.186 4.472 40 30 EIEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2ccco2)cc1 ZINC000104094088 219345529 /nfs/dbraw/zinc/34/55/29/219345529.db2.gz UJLQWWKTPBKCDT-UYRXBGFRSA-N 0 1 340.404 4.139 40 30 EIEBMN O/N=C/c1cc(Cl)ccc1OCc1cccc(Br)c1 ZINC000216853856 241216232 /nfs/dbraw/zinc/21/62/32/241216232.db2.gz QUSVYWSEGGHOHC-CAOOACKPSA-N 0 1 340.604 4.490 40 30 EIEBMN CC(=CC([O-])(C(F)(F)Cl)C(F)(F)Cl)[NH2+]Nc1ccccc1 ZINC000005566109 563540014 /nfs/dbraw/zinc/54/00/14/563540014.db2.gz YIDSSMPKFICQOR-UWVJOHFNSA-N 0 1 347.139 4.259 40 30 EIEBMN Cc1nc2ccccc2nc1COc1ccc2ccccc2c1/C=N/O ZINC000016265419 563807063 /nfs/dbraw/zinc/80/70/63/563807063.db2.gz PKJCNHQSOMSINQ-WSDLNYQXSA-N 0 1 343.386 4.479 40 30 EIEBMN CCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)cc1 ZINC000001240983 564003116 /nfs/dbraw/zinc/00/31/16/564003116.db2.gz ZYOOZLMFCLBLJW-UNOMPAQXSA-N 0 1 338.436 4.197 40 30 EIEBMN Cc1cc(C=NN=c2[nH]c3ccccc3n2C)c(C)n1-c1ccccc1 ZINC000007343431 564126641 /nfs/dbraw/zinc/12/66/41/564126641.db2.gz ALVWACQFFKLUJZ-HYARGMPZSA-N 0 1 343.434 4.427 40 30 EIEBMN Cc1cc(C=[NH+][N-]c2nc3ccccc3n2C)c(C)n1-c1ccccc1 ZINC000007343431 564126642 /nfs/dbraw/zinc/12/66/42/564126642.db2.gz ALVWACQFFKLUJZ-HYARGMPZSA-N 0 1 343.434 4.427 40 30 EIEBMN N#Cc1cccc(CSc2nc(-c3ccccc3Cl)n[nH]2)c1 ZINC000009198308 211051934 /nfs/dbraw/zinc/05/19/34/211051934.db2.gz UJUJYOYYTMTFHM-UHFFFAOYSA-N 0 1 326.812 4.289 40 30 EIEBMN COc1ccc2nc(C)cc(NN=Cc3ccc(Cl)cc3)c2c1 ZINC000005007001 210358790 /nfs/dbraw/zinc/35/87/90/210358790.db2.gz RQKVSRJMCGIKFG-RGVLZGJSSA-N 0 1 325.799 4.073 40 30 EIEBMN C=CCOc1c(Cl)cc(CNCc2ccc(F)cc2)cc1OC ZINC000008470153 258017900 /nfs/dbraw/zinc/01/79/00/258017900.db2.gz VKXITFJWBGZRIS-UHFFFAOYSA-N 0 1 335.806 4.342 40 30 EIEBMN COc1ccc(OC)c(CN=Nc2cc(C)c3cccc(C)c3n2)c1 ZINC000005006908 210358469 /nfs/dbraw/zinc/35/84/69/210358469.db2.gz OFNNYEZGQMSQOK-CIAFOILYSA-N 0 1 335.407 4.315 40 30 EIEBMN COc1ccc2ccccc2c1C=NNc1nc2ccccc2n1C ZINC000408659121 563525671 /nfs/dbraw/zinc/52/56/71/563525671.db2.gz OUAOTIPZQOSLED-FYJGNVAPSA-N 0 1 330.391 4.181 40 30 EIEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2ccco2)cc1 ZINC000017429171 563844370 /nfs/dbraw/zinc/84/43/70/563844370.db2.gz UJLQWWKTPBKCDT-CPNJWEJPSA-N 0 1 340.404 4.139 40 30 EIEBMN COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1Cl ZINC000409107446 564010147 /nfs/dbraw/zinc/01/01/47/564010147.db2.gz PXGBTLDTPGGONA-IFRROFPPSA-N 0 1 329.709 4.208 40 30 EIEBMN C#CCn1cc(C=NNc2nc3ccccc3s2)c2ccccc21 ZINC000006312118 564014725 /nfs/dbraw/zinc/01/47/25/564014725.db2.gz YWETVUODALOBQU-UDWIEESQSA-N 0 1 330.416 4.330 40 30 EIEBMN C#CCn1cc(C=[NH+][N-]c2nc3ccccc3s2)c2ccccc21 ZINC000006312118 564014726 /nfs/dbraw/zinc/01/47/26/564014726.db2.gz YWETVUODALOBQU-UDWIEESQSA-N 0 1 330.416 4.330 40 30 EIEBMN N#Cc1cccc(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)c1 ZINC000020763684 564141781 /nfs/dbraw/zinc/14/17/81/564141781.db2.gz JCYJVXAGGXMFBR-UHFFFAOYSA-N 0 1 326.812 4.289 40 30 EIEBMN Cc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2N2CCCCC2)c1O ZINC000066339528 568415350 /nfs/dbraw/zinc/41/53/50/568415350.db2.gz QBBBYGQGJCNDHQ-DEDYPNTBSA-N 0 1 339.395 4.350 40 30 EIEBMN Cc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)c(N)c1 ZINC000000050797 209390409 /nfs/dbraw/zinc/39/04/09/209390409.db2.gz WESZRWCENZHDCE-CNHKJKLMSA-N 0 1 339.620 4.449 40 30 EIEBMN C#CCOC(=O)c1cc2[nH]c(-c3ccccc3Cl)nc2c(Cl)c1 ZINC000216921463 241223355 /nfs/dbraw/zinc/22/33/55/241223355.db2.gz GLZZWIRRVAWOAY-UHFFFAOYSA-N 0 1 345.185 4.327 40 30 EIEBMN CCOc1cc(C=NNc2cc(C)nc3ccc(C)cc32)ccc1O ZINC000005006957 210358970 /nfs/dbraw/zinc/35/89/70/210358970.db2.gz OWMKITNVFDMYFR-CIAFOILYSA-N 0 1 335.407 4.402 40 30 EIEBMN CN(C)c1ccc(C=Nc2ccc3nc(C(F)(F)F)[nH]c3c2)cc1 ZINC000005929967 563554697 /nfs/dbraw/zinc/55/46/97/563554697.db2.gz QCYNKZLQBKHVLL-UFFVCSGVSA-N 0 1 332.329 4.398 40 30 EIEBMN O=[N+]([O-])c1ccc(O)cc1/C=N/CCSc1ccc(Cl)cc1 ZINC000017126024 563837589 /nfs/dbraw/zinc/83/75/89/563837589.db2.gz OPDLONPGGPBTJP-LICLKQGHSA-N 0 1 336.800 4.165 40 30 EIEBMN CC1(C)CC(=O)C2=C(Nc3ccccc3)N[C@@H]3CCCC[C@@H]3N=C2C1 ZINC000021123156 564033654 /nfs/dbraw/zinc/03/36/54/564033654.db2.gz VQNKQNJSFVYCFG-JKSUJKDBSA-N 0 1 337.467 4.055 40 30 EIEBMN N#C[C@@H]1C=C(Cl)c2ccc(Cl)cc2N1C(=O)c1ccccc1 ZINC000004962775 564111725 /nfs/dbraw/zinc/11/17/25/564111725.db2.gz KRVKFLXGPCFEAO-ZDUSSCGKSA-N 0 1 329.186 4.472 40 30 EIEBMN CCOc1ccc(Cl)cc1C=NNc1nc2ccccc2n1C ZINC000007343307 564126638 /nfs/dbraw/zinc/12/66/38/564126638.db2.gz RYFSHIZMZJQQIV-YBFXNURJSA-N 0 1 328.803 4.071 40 30 EIEBMN COc1ccc(C=NNc2cc(C)nc3ccc(C)cc32)c(OC)c1 ZINC000005006952 210359158 /nfs/dbraw/zinc/35/91/58/210359158.db2.gz MFXAJPQMCYOPOU-CIAFOILYSA-N 0 1 335.407 4.315 40 30 EIEBMN COc1cc(Cl)c(C=NNc2nc3ccccc3s2)cc1OC ZINC000408591156 257894990 /nfs/dbraw/zinc/89/49/90/257894990.db2.gz RQQMEPOQFHPUBQ-GIJQJNRQSA-N 0 1 347.827 4.413 40 30 EIEBMN CSc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000002586916 563443640 /nfs/dbraw/zinc/44/36/40/563443640.db2.gz LTYYGQXXOUFRAH-BOPFTXTBSA-N 0 1 326.450 4.212 40 30 EIEBMN Cc1cc(NN=Cc2ccc(Cl)cc2)c2cc3c(cc2n1)OCO3 ZINC000005552536 563539170 /nfs/dbraw/zinc/53/91/70/563539170.db2.gz HVPGFGXSGHZPGN-AWQFTUOYSA-N 0 1 339.782 4.371 40 30 EIEBMN COc1ccc(Cl)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409097873 564009865 /nfs/dbraw/zinc/00/98/65/564009865.db2.gz MUTIEJPXPKYZFT-IFRROFPPSA-N 0 1 329.709 4.208 40 30 EIEBMN CCN(CC)c1ncc(CN=Nc2ncc(Cl)cc2Cl)s1 ZINC000008341931 564035398 /nfs/dbraw/zinc/03/53/98/564035398.db2.gz ORKMVNGCZHGHBT-QGMBQPNBSA-N 0 1 344.271 4.137 40 30 EIEBMN O=[N+]([O-])c1ccc(O)cc1/C=N\CCSc1ccc(Cl)cc1 ZINC000104214060 527370787 /nfs/dbraw/zinc/37/07/87/527370787.db2.gz OPDLONPGGPBTJP-YVLHZVERSA-N 0 1 336.800 4.165 40 30 EIEBMN CC(N=Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000032233690 563913682 /nfs/dbraw/zinc/91/36/82/563913682.db2.gz CKWQIRUPSJUXDK-YBEGLDIGSA-N 0 1 334.173 4.193 40 30 EIEBMN O=[N+]([O-])c1ccc(C=Nc2ccc3nc(C(F)(F)F)[nH]c3c2)cc1 ZINC000013233736 563693070 /nfs/dbraw/zinc/69/30/70/563693070.db2.gz BRLKPCHQHBHAQE-UFWORHAWSA-N 0 1 334.257 4.241 40 30 EIEBMN C/C(=N/N(c1ccccc1)c1ccccc1)c1c(O)cc(C)oc1=O ZINC000104273665 219368464 /nfs/dbraw/zinc/36/84/64/219368464.db2.gz CPMSDWKLQXVAJD-QNGOZBTKSA-N 0 1 334.375 4.216 40 30 EIEBMN FC(F)(F)c1cccc(/N=C(/c2ccccc2)N2CCOCC2)c1 ZINC000000338121 563996852 /nfs/dbraw/zinc/99/68/52/563996852.db2.gz RHBZWGJJZIFTSY-XLNRJJMWSA-N 0 1 334.341 4.116 40 30 EIEBMN N=C1SC(=Cc2c[nH]c3ccccc23)C(O)=C1c1nccs1 ZINC000137420264 564000315 /nfs/dbraw/zinc/00/03/15/564000315.db2.gz GCAMYOFROJWUIN-CVJMBDMSSA-N 0 1 325.418 4.042 40 30 EIEBMN CCn1c(C)c(C=NN=c2[nH]c3ccccc3n2C)c2ccccc21 ZINC000007343395 564126649 /nfs/dbraw/zinc/12/66/49/564126649.db2.gz JSXPEMCFRKLBIN-FYJGNVAPSA-N 0 1 331.423 4.302 40 30 EIEBMN CCc1nnc(C2=C(O)C(=CC=Cc3ccccc3)SC2=N)s1 ZINC000006024752 564129775 /nfs/dbraw/zinc/12/97/75/564129775.db2.gz SKWDVMNGXOVYNO-BNFXKCNQSA-N 0 1 341.461 4.075 40 30 EIEBMN CCn1c2ccccc2nc1N=NCc1ccc(Br)cc1 ZINC000408692810 257892899 /nfs/dbraw/zinc/89/28/99/257892899.db2.gz VYXMGUSSFNTDDO-WOJGMQOQSA-N 0 1 343.228 4.265 40 30 EIEBMN CCOc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccc(C)cc1 ZINC000001261616 563382099 /nfs/dbraw/zinc/38/20/99/563382099.db2.gz PAXBCTBMFWUHDH-UNOMPAQXSA-N 0 1 338.436 4.197 40 30 EIEBMN Cc1cc(C=NN=c2[nH]c3ccccc3[nH]2)c(C)n1-c1ccccc1 ZINC000408586035 563485599 /nfs/dbraw/zinc/48/55/99/563485599.db2.gz AUCPPVLYAYZACO-FYJGNVAPSA-N 0 1 329.407 4.416 40 30 EIEBMN Cc1cc(C=[NH+][N-]c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1 ZINC000408586035 563485605 /nfs/dbraw/zinc/48/56/05/563485605.db2.gz AUCPPVLYAYZACO-FYJGNVAPSA-N 0 1 329.407 4.416 40 30 EIEBMN CC1(C)CC(=O)C2=C(Nc3ccccc3)N[C@@H]3CCCC[C@H]3N=C2C1 ZINC000021123153 564033664 /nfs/dbraw/zinc/03/36/64/564033664.db2.gz VQNKQNJSFVYCFG-HZPDHXFCSA-N 0 1 337.467 4.055 40 30 EIEBMN CC1(C)CC(=O)C2=C(Nc3ccccc3)N[C@H]3CCCC[C@@H]3N=C2C1 ZINC000021123149 564033667 /nfs/dbraw/zinc/03/36/67/564033667.db2.gz VQNKQNJSFVYCFG-HOTGVXAUSA-N 0 1 337.467 4.055 40 30 EIEBMN C=CCn1c(C)c(C=NN=c2[nH]c3ccccc3n2C)c2ccccc21 ZINC000007343399 564126667 /nfs/dbraw/zinc/12/66/67/564126667.db2.gz YJSYGTZROLZXRK-HYARGMPZSA-N 0 1 343.434 4.468 40 30 EIEBMN Oc1ccc2ccccc2c1C=Nn1c(=S)[nH]nc1-c1ccccc1 ZINC000051376659 214092790 /nfs/dbraw/zinc/09/27/90/214092790.db2.gz LZVRAPDGMBUQQD-NDENLUEZSA-N 0 1 346.415 4.349 40 30 EIEBMN Cc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(C)C)cc1 ZINC000006407361 210629202 /nfs/dbraw/zinc/62/92/02/210629202.db2.gz UYXFCJFALNKLEM-IBGZPJMESA-N 0 1 349.430 4.229 40 30 EIEBMN Cc1ccc(CN=Nc2nc3ccccc3n2C)cc1Br ZINC000408665647 563530625 /nfs/dbraw/zinc/53/06/25/563530625.db2.gz UOUPUOMCNFUTGB-VCHYOVAHSA-N 0 1 343.228 4.090 40 30 EIEBMN O/N=C/c1cc(Br)ccc1OCc1cccc(Cl)c1 ZINC000011864395 564018002 /nfs/dbraw/zinc/01/80/02/564018002.db2.gz CAONHLWDINSYHA-CAOOACKPSA-N 0 1 340.604 4.490 40 30 EIEBMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000008300039 291004828 /nfs/dbraw/zinc/00/48/28/291004828.db2.gz XMRWSUHUVBACJM-TXPKVOOTSA-N 0 1 341.499 4.002 40 30 biogenic,in-vitro EIEBMN N#Cc1ccccc1CSc1nc(-c2ccccc2Cl)n[nH]1 ZINC000009197985 211051363 /nfs/dbraw/zinc/05/13/63/211051363.db2.gz XAZDFOAQORGZIV-UHFFFAOYSA-N 0 1 326.812 4.289 40 30 EIEBMN C=CC[N@@H+]1[C@@H]2CCC[C@H]1CC(NC(=S)Nc1cc(C)cc(C)c1)C2 ZINC000004857201 210303406 /nfs/dbraw/zinc/30/34/06/210303406.db2.gz UWUFHNAKFMCLQU-YQQQUEKLSA-N 0 1 343.540 4.161 40 30 EIEBMN Cc1cc(C=NN=c2ccc3ccccc3[nH]2)c(O)c2ncccc12 ZINC000008618970 563633557 /nfs/dbraw/zinc/63/35/57/563633557.db2.gz CTQUIYYPHXCOPO-UUYOSTAYSA-N 0 1 328.375 4.243 40 30 EIEBMN CCc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(OC)cc2)cc1 ZINC000001249155 564001907 /nfs/dbraw/zinc/00/19/07/564001907.db2.gz FUWLRIJIALURDR-UNOMPAQXSA-N 0 1 338.436 4.061 40 30 EIEBMN C=CCn1c(C)c(C=NN=c2[nH]c3ccccc3[nH]2)c2ccccc21 ZINC000409180655 564010834 /nfs/dbraw/zinc/01/08/34/564010834.db2.gz YXQKWBOEYPRGLH-FYJGNVAPSA-N 0 1 329.407 4.458 40 30 EIEBMN N=C1SC(=Cc2c[nH]c3ccccc23)C(O)=C1c1nccs1 ZINC000033684110 564129893 /nfs/dbraw/zinc/12/98/93/564129893.db2.gz GCAMYOFROJWUIN-ZJEQXIFMSA-N 0 1 325.418 4.042 40 30 EIEBMN CC1=CC(C)(C)N(C)c2ccc(C=[NH+]Nc3ccc(C(=O)[O-])cc3)cc21 ZINC000208437716 241067023 /nfs/dbraw/zinc/06/70/23/241067023.db2.gz NESDLAAZEDTDFU-XKZIYDEJSA-N 0 1 349.434 4.463 40 30 EIEBMN C#CCOC(=O)c1cc2[nH]c(-c3cccc(Cl)c3)nc2c(Cl)c1 ZINC000216922036 241223938 /nfs/dbraw/zinc/22/39/38/241223938.db2.gz XFPQSPHVYBIMEF-UHFFFAOYSA-N 0 1 345.185 4.327 40 30 EIEBMN COc1ccc(CN=Nc2cc(C)c3cccc(C)c3n2)cc1OC ZINC000005006912 210359592 /nfs/dbraw/zinc/35/95/92/210359592.db2.gz LRTFOJNCMDLQCS-CIAFOILYSA-N 0 1 335.407 4.315 40 30 EIEBMN COc1cccc(CN=Nc2cc(C)c3cc(C)ccc3n2)c1OC ZINC000005006889 210359324 /nfs/dbraw/zinc/35/93/24/210359324.db2.gz YWBLBCQLKISFLI-CIAFOILYSA-N 0 1 335.407 4.315 40 30 EIEBMN COC(=O)c1ccc(C=NNc2cc(C)nc3c(C)cc(C)cc23)cc1 ZINC000005006987 210358847 /nfs/dbraw/zinc/35/88/47/210358847.db2.gz XHJOXURTVGVPCK-WSDLNYQXSA-N 0 1 347.418 4.393 40 30 EIEBMN Cc1ccccc1[C@@H](C#N)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000001614394 563396813 /nfs/dbraw/zinc/39/68/13/563396813.db2.gz NVDFZCYNDNKJJY-CYBMUJFWSA-N 0 1 347.201 4.117 40 30 EIEBMN Cc1ccccc1C(C#N)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000001614394 563396816 /nfs/dbraw/zinc/39/68/16/563396816.db2.gz NVDFZCYNDNKJJY-CYBMUJFWSA-N 0 1 347.201 4.117 40 30 EIEBMN COc1cc(C=C2CCCCC(C(=O)C(F)(F)F)C2=O)ccc1O ZINC000408563291 563478109 /nfs/dbraw/zinc/47/81/09/563478109.db2.gz KUKPYPYGBKPVRM-NJAVVXAXSA-N 0 1 342.313 4.302 40 30 EIEBMN Cc1cc(C=NN=c2ccc3ccccc3[nH]2)c(O)c2ncccc12 ZINC000017014088 563828483 /nfs/dbraw/zinc/82/84/83/563828483.db2.gz CTQUIYYPHXCOPO-WSDLNYQXSA-N 0 1 328.375 4.243 40 30 EIEBMN C=CCc1cc(C=NN=c2[nH]c3ccccc3s2)cc(OC)c1O ZINC000409215023 564011134 /nfs/dbraw/zinc/01/11/34/564011134.db2.gz ZHLMKYLCOGQCNM-ODLFYWEKSA-N 0 1 339.420 4.185 40 30 EIEBMN C=CCc1cc(C=[NH+][N-]c2nc3ccccc3s2)cc(OC)c1O ZINC000409215023 564011135 /nfs/dbraw/zinc/01/11/35/564011135.db2.gz ZHLMKYLCOGQCNM-ODLFYWEKSA-N 0 1 339.420 4.185 40 30 EIEBMN C=CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000033385469 564129884 /nfs/dbraw/zinc/12/98/84/564129884.db2.gz AFMUNZGCGBSLOX-GETRYHMISA-N 0 1 342.445 4.126 40 30 EIEBMN COc1cc(C=NNc2ccccn2)ccc1OCc1ccccc1 ZINC000096505669 564129916 /nfs/dbraw/zinc/12/99/16/564129916.db2.gz OZHZVRNTPNXGOU-HMAPJEAMSA-N 0 1 333.391 4.115 40 30 EIEBMN CCOC(=O)C(Cl)N=Nc1cc(Cl)c(Cl)cc1Cl ZINC000100415155 219098401 /nfs/dbraw/zinc/09/84/01/219098401.db2.gz DMPJJDCXHINUQM-SXGWCWSVSA-N 0 1 329.998 4.174 40 30 EIEBMN C=CCOC(=O)c1cc2[nH]c(-c3ccccc3F)nc2c(Cl)c1 ZINC000216921549 241222216 /nfs/dbraw/zinc/22/22/16/241222216.db2.gz LYQNEBNAYPHRPN-UHFFFAOYSA-N 0 1 330.746 4.365 40 30 EIEBMN C=CCOC(=O)c1cc2[nH]c(-c3ccc(F)cc3)nc2c(Cl)c1 ZINC000216922346 241222752 /nfs/dbraw/zinc/22/27/52/241222752.db2.gz MJISJHOZSPCSJF-UHFFFAOYSA-N 0 1 330.746 4.365 40 30 EIEBMN C#CCOC(=O)c1cc2[nH]c(-c3ccc(Cl)cc3)nc2c(Cl)c1 ZINC000216922280 241224056 /nfs/dbraw/zinc/22/40/56/241224056.db2.gz RPHVNZVMMMGWTH-UHFFFAOYSA-N 0 1 345.185 4.327 40 30 EIEBMN COc1cc(OC)c(C=NNc2nc3ccccc3s2)cc1Cl ZINC000408589952 563488223 /nfs/dbraw/zinc/48/82/23/563488223.db2.gz NQBZMHJOHQGADX-GIJQJNRQSA-N 0 1 347.827 4.413 40 30 EIEBMN CC/N=C1\S/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)N1CC ZINC000005851685 563552107 /nfs/dbraw/zinc/55/21/07/563552107.db2.gz SEOHVPCKQGSMHE-NCZFNZNSSA-N 0 1 345.251 4.011 40 30 EIEBMN N#Cc1ccccc1CSc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000007604767 1056805827 /nfs/dbraw/zinc/80/58/27/1056805827.db2.gz UNMCWNBKZGMJNC-UHFFFAOYSA-N 0 1 326.812 4.289 40 30 EIEBMN Cc1c(C)c(N2CCCC2)ccc1/C=N/OCc1ccccc1C#N ZINC000408596365 563494774 /nfs/dbraw/zinc/49/47/74/563494774.db2.gz RTHHJHRVXHWICY-OEAKJJBVSA-N 0 1 333.435 4.326 40 30 EIEBMN Cc1cc(Br)c(O)c(/C=N/c2ccccc2[N+](=O)[O-])c1 ZINC000008300575 563625856 /nfs/dbraw/zinc/62/58/56/563625856.db2.gz MCYYAHLHUXOOEC-LZYBPNLTSA-N 0 1 335.157 4.122 40 30 EIEBMN CC(C)=C1CCC(C)C=C1N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013409348 563698095 /nfs/dbraw/zinc/69/80/95/563698095.db2.gz DXIKNVJLRXUQJT-OBGWFSINSA-N 0 1 330.344 4.347 40 30 EIEBMN CC(=CC(=O)c1ccc(Br)cc1)Nc1ncccc1C ZINC000032100485 563913505 /nfs/dbraw/zinc/91/35/05/563913505.db2.gz KUHPOOYWZUETIY-ZRDIBKRKSA-N 0 1 331.213 4.351 40 30 EIEBMN CSc1ccc(C=CC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101002685 563922926 /nfs/dbraw/zinc/92/29/26/563922926.db2.gz UCJHEFCYWYSGRO-ZAKHIRNJSA-N 0 1 341.388 4.498 40 30 EIEBMN COc1ccccc1C=CC=Nn1c(=S)[nH]nc1-c1ccccc1 ZINC000005895989 564033052 /nfs/dbraw/zinc/03/30/52/564033052.db2.gz FLKMCUZITYTFMU-PGRWIBNWSA-N 0 1 336.420 4.164 40 30 EIEBMN CC/N=C1\S/C(=C\c2cc(Cl)cc(Cl)c2O)C(=O)N1CC ZINC000059104716 564050444 /nfs/dbraw/zinc/05/04/44/564050444.db2.gz SEOHVPCKQGSMHE-AJEADFGNSA-N 0 1 345.251 4.011 40 30 EIEBMN C=CCn1cc(C=NN=c2[nH]c3ccccc3n2C)c2ccccc21 ZINC000007343397 564126674 /nfs/dbraw/zinc/12/66/74/564126674.db2.gz ISQDHTOVRSPQOW-FYJGNVAPSA-N 0 1 329.407 4.160 40 30 EIEBMN C=CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000137762291 564130042 /nfs/dbraw/zinc/13/00/42/564130042.db2.gz AFMUNZGCGBSLOX-SWSUDDKPSA-N 0 1 342.445 4.126 40 30 EIEBMN C/C(=N\N(C)c1cc(C)nc(-c2ccccc2O)n1)c1ccccc1 ZINC000004697421 210250245 /nfs/dbraw/zinc/25/02/45/210250245.db2.gz BVQNQXUTGWFFRF-HZHRSRAPSA-N 0 1 332.407 4.018 40 30 EIEBMN COc1ccc(OC)c(CN=Nc2cc(C)c3cc(C)ccc3n2)c1 ZINC000005006881 210358886 /nfs/dbraw/zinc/35/88/86/210358886.db2.gz DQPABXYHYNXXNY-CIAFOILYSA-N 0 1 335.407 4.315 40 30 EIEBMN CCOc1cc(CN=Nc2cc(C)c3cccc(C)c3n2)ccc1O ZINC000005006914 520642037 /nfs/dbraw/zinc/64/20/37/520642037.db2.gz SCVAIYICTMCFHU-CIAFOILYSA-N 0 1 335.407 4.402 40 30 EIEBMN COc1cc(C=NNc2ccccn2)ccc1OCc1ccccc1 ZINC000005798350 521993330 /nfs/dbraw/zinc/99/33/30/521993330.db2.gz OZHZVRNTPNXGOU-HYARGMPZSA-N 0 1 333.391 4.115 40 30 EIEBMN Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(Br)cc2)c1O ZINC000016269530 563807418 /nfs/dbraw/zinc/80/74/18/563807418.db2.gz IWOLSDRHPVGKOF-LZYBPNLTSA-N 0 1 335.157 4.122 40 30 EIEBMN CCOc1ccccc1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000001240570 563381042 /nfs/dbraw/zinc/38/10/42/563381042.db2.gz WDUWGGFQTQDKIU-PDGQHHTCSA-N 0 1 330.457 4.269 40 30 EIEBMN O=[N+]([O-])c1ccc(COc2ccc(C=NNc3ccccn3)cc2)cc1 ZINC000408730361 563630493 /nfs/dbraw/zinc/63/04/93/563630493.db2.gz QBHFPCMUTZOCPP-BKUYFWCQSA-N 0 1 348.362 4.015 40 30 EIEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cnc2ccccc2c1 ZINC000015974554 564024392 /nfs/dbraw/zinc/02/43/92/564024392.db2.gz KMZAQYYKGMKDNY-FYJGNVAPSA-N 0 1 328.375 4.185 40 30 EIEBMN N#Cc1c(=O)c2ccccc2[nH]c1-c1ccc(Br)cc1 ZINC000011919436 564077068 /nfs/dbraw/zinc/07/70/68/564077068.db2.gz FTGYYMGZDRKAQQ-UHFFFAOYSA-N 0 1 325.165 4.242 40 30 EIEBMN Cc1cc(N2CCCCC2)ccc1/C=N/OCc1ccccc1C#N ZINC000408595279 563494195 /nfs/dbraw/zinc/49/41/95/563494195.db2.gz LUEXQBYLYNDLMZ-HZHRSRAPSA-N 0 1 333.435 4.408 40 30 EIEBMN Cc1ccccc1[C@H](C#N)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000006491590 563569909 /nfs/dbraw/zinc/56/99/09/563569909.db2.gz NVDFZCYNDNKJJY-ZDUSSCGKSA-N 0 1 347.201 4.117 40 30 EIEBMN Cc1ccccc1C(C#N)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000006491590 563569911 /nfs/dbraw/zinc/56/99/11/563569911.db2.gz NVDFZCYNDNKJJY-ZDUSSCGKSA-N 0 1 347.201 4.117 40 30 EIEBMN CC(C)Oc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000137342053 564000296 /nfs/dbraw/zinc/00/02/96/564000296.db2.gz KEILCPJIPLPBCW-WDLRCHCKSA-N 0 1 344.461 4.348 40 30 EIEBMN CCc1nnc(C2=C(O)C(=CC=Cc3ccccc3)SC2=N)s1 ZINC000409337024 564011812 /nfs/dbraw/zinc/01/18/12/564011812.db2.gz SKWDVMNGXOVYNO-YFQKUQGVSA-N 0 1 341.461 4.075 40 30 EIEBMN CC(C)Oc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000033648949 564050248 /nfs/dbraw/zinc/05/02/48/564050248.db2.gz KEILCPJIPLPBCW-CQCSDLFSSA-N 0 1 344.461 4.348 40 30 EIEBMN O/N=C/c1ccc(-c2ccc(Br)cc2Br)o1 ZINC000020154460 212107615 /nfs/dbraw/zinc/10/76/15/212107615.db2.gz VDPOPNUHLKSMSH-MKMNVTDBSA-N 0 1 344.990 4.280 40 30 EIEBMN COc1ccc(-c2cc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]2)cc1 ZINC000016159164 563804804 /nfs/dbraw/zinc/80/48/04/563804804.db2.gz FTUWBRLQSHATEJ-UHFFFAOYSA-N 0 1 342.214 4.375 40 30 EIEBMN Brc1cc(C=NNc2ccccc2)oc1N1CCCC1 ZINC000408852284 564007584 /nfs/dbraw/zinc/00/75/84/564007584.db2.gz RRABVMDJMYVINF-GZTJUZNOSA-N 0 1 334.217 4.088 40 30 EIEBMN COc1ccc(C(C)=NNc2nc3ccccc3s2)cc1OC ZINC000020159966 212107750 /nfs/dbraw/zinc/10/77/50/212107750.db2.gz PCKDJTLOUXIDAT-YBFXNURJSA-N 0 1 327.409 4.150 40 30 EIEBMN C/C(=N/N=C1\NC(=O)C(c2ccccc2)S1)c1ccc(Cl)cc1 ZINC000009189498 211050323 /nfs/dbraw/zinc/05/03/23/211050323.db2.gz RMLGVSBXYSFXBT-UWOKGBPVSA-N 0 1 343.839 4.024 40 30 EIEBMN CCn1c2ccccc2[nH]c1=NN=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408692380 563573608 /nfs/dbraw/zinc/57/36/08/563573608.db2.gz LFSSIKHYNQBIPT-VCHYOVAHSA-N 0 1 343.774 4.064 40 30 EIEBMN C(=NNc1c2ccccc2nc2c1CCCC2)c1ccc2c(c1)OCO2 ZINC000031769295 563913003 /nfs/dbraw/zinc/91/30/03/563913003.db2.gz HOIYGEMGNXZXOH-UUYOSTAYSA-N 0 1 345.402 4.288 40 30 EIEBMN CC(=CC([O-])(C(F)(F)Cl)C(F)(F)Cl)[NH2+]Nc1ccccc1 ZINC000016958522 563827212 /nfs/dbraw/zinc/82/72/12/563827212.db2.gz YIDSSMPKFICQOR-UFWORHAWSA-N 0 1 347.139 4.259 40 30 EIEBMN O/N=C/c1cc(Br)ccc1OCc1ccccc1Cl ZINC000100983567 564012970 /nfs/dbraw/zinc/01/29/70/564012970.db2.gz MEBYLZPYRYPLRX-CAOOACKPSA-N 0 1 340.604 4.490 40 30 EIEBMN Clc1ccc(/N=C(\c2ccccc2)N2CCOCC2)cc1Cl ZINC000057470441 564034904 /nfs/dbraw/zinc/03/49/04/564034904.db2.gz XIGRAOLFFCSXTG-LVZFUZTISA-N 0 1 335.234 4.404 40 30 EIEBMN N#Cc1cccc(CSc2nc3ccc(Br)cc3[nH]2)c1 ZINC000020765366 564141784 /nfs/dbraw/zinc/14/17/84/564141784.db2.gz UOVVDZZWWYOXEL-UHFFFAOYSA-N 0 1 344.237 4.489 40 30 EIEBMN C=CCNCc1cc(OC)c(OC2CCCC2)cc1Br ZINC000036612767 213101818 /nfs/dbraw/zinc/10/18/18/213101818.db2.gz CYELAFFELORBFN-UHFFFAOYSA-N 0 1 340.261 4.055 40 30 EIEBMN CC(=NNc1cc(C)nc(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1 ZINC000005002610 518464898 /nfs/dbraw/zinc/46/48/98/518464898.db2.gz YLANCISXYJPIDN-HYARGMPZSA-N 0 1 347.378 4.196 40 30 EIEBMN Cc1cc(C)c(Sc2nnc(N[NH+]=Cc3ccccc3)[n-]2)c(C)c1 ZINC000020344493 524327285 /nfs/dbraw/zinc/32/72/85/524327285.db2.gz MSPXKFCMBTUKQC-YBFXNURJSA-N 0 1 337.452 4.327 40 30 EIEBMN Cc1ccc(SCCOc2cccc(C=Nc3nnc[nH]3)c2)cc1 ZINC000006214712 525659525 /nfs/dbraw/zinc/65/95/25/525659525.db2.gz DPZOPQYDZRIBCQ-XDHOZWIPSA-N 0 1 338.436 4.035 40 30 EIEBMN O=[N+]([O-])c1cccc(CO/N=C/c2ccc(N3CCCCC3)cc2)c1 ZINC000408591638 563490544 /nfs/dbraw/zinc/49/05/44/563490544.db2.gz JTWCAMYMRWZNDG-XSFVSMFZSA-N 0 1 339.395 4.136 40 30 EIEBMN Cc1nc2ccc(N=Cc3cc(Br)ccc3O)cc2[nH]1 ZINC000059843785 563949472 /nfs/dbraw/zinc/94/94/72/563949472.db2.gz LQIZOFXRZDDRQS-CAOOACKPSA-N 0 1 330.185 4.090 40 30 EIEBMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1ccccc1F ZINC000006684048 564014897 /nfs/dbraw/zinc/01/48/97/564014897.db2.gz IFZFXEUVNKJYFK-UFWORHAWSA-N 0 1 327.237 4.199 40 30 EIEBMN NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000000569417 563348748 /nfs/dbraw/zinc/34/87/48/563348748.db2.gz KECUDPBFJPKABX-CNHKJKLMSA-N 0 1 340.235 4.105 40 30 EIEBMN CCOc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000001245765 563381344 /nfs/dbraw/zinc/38/13/44/563381344.db2.gz YHYDTWDUSXRFQC-PDGQHHTCSA-N 0 1 330.457 4.269 40 30 EIEBMN Cc1[nH]c2ccccc2c1C=C1SC(=N)C(c2nccs2)=C1O ZINC000137030710 564000195 /nfs/dbraw/zinc/00/01/95/564000195.db2.gz NWYPZMWERBAODU-IXINVZQISA-N 0 1 339.445 4.351 40 30 EIEBMN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(C)C)cc1 ZINC000006407215 564006417 /nfs/dbraw/zinc/00/64/17/564006417.db2.gz UYXFCJFALNKLEM-LJQANCHMSA-N 0 1 349.430 4.229 40 30 EIEBMN