smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(N=NC2c3ccccc3-c3ccccc32)cc1 ZINC000004273431 181090693 /nfs/dbraw/zinc/09/06/93/181090693.db2.gz CDEAZMNJVWFKNX-UHFFFAOYSA-N 0 1 315.332 4.440 40 30 DIEBMN Cc1cc(C)c2nc(C)cc(NN=Cc3ccc(O)cc3)c2c1 ZINC000005006986 181189682 /nfs/dbraw/zinc/18/96/82/181189682.db2.gz MDMUKNRLKSHWEN-RGVLZGJSSA-N 0 1 305.381 4.312 40 30 DIEBMN Cc1ccc2nc(C)cc(NN=Cc3ccc(Cl)cc3)c2c1 ZINC000005006950 181190025 /nfs/dbraw/zinc/19/00/25/181190025.db2.gz VILOLYTXGVZPFU-RGVLZGJSSA-N 0 1 309.800 4.373 40 30 DIEBMN CC(=O)Nc1ccc(C(C)=NNc2nc3ccccc3s2)cc1 ZINC000005369812 181235024 /nfs/dbraw/zinc/23/50/24/181235024.db2.gz JDVVJYSOPAYZFZ-JAIQZWGSSA-N 0 1 324.409 4.091 40 30 DIEBMN CC(=O)Nc1ccc(C(C)=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000005369812 181235026 /nfs/dbraw/zinc/23/50/26/181235026.db2.gz JDVVJYSOPAYZFZ-JAIQZWGSSA-N 0 1 324.409 4.091 40 30 DIEBMN O=C(/C=C\c1cc(Cl)cc(Cl)c1O)c1cccc(O)c1 ZINC000005808901 181285574 /nfs/dbraw/zinc/28/55/74/181285574.db2.gz NPRDILNAKUALDB-PLNGDYQASA-N 0 1 309.148 4.301 40 30 DIEBMN O=C(/C=C(\CN1CCCCC1)c1ccccc1)c1ccccc1 ZINC000016973521 182067244 /nfs/dbraw/zinc/06/72/44/182067244.db2.gz CBYJKJGKBLKXIH-CAPFRKAQSA-N 0 1 305.421 4.439 40 30 DIEBMN CC(C)Oc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000409084341 257223485 /nfs/dbraw/zinc/22/34/85/257223485.db2.gz CQFZWRIVNPEDBS-ZVBGSRNCSA-N 0 1 323.318 4.334 40 30 DIEBMN C=CCn1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000408913206 257225855 /nfs/dbraw/zinc/22/58/55/257225855.db2.gz UDBQONRIUPMDIF-UNOMPAQXSA-N 0 1 320.352 4.182 40 30 DIEBMN C=CCOc1cccc(C=NNc2nc3ccccc3s2)c1 ZINC000408590779 257229047 /nfs/dbraw/zinc/22/90/47/257229047.db2.gz QJWABSJYTDJORR-LDADJPATSA-N 0 1 309.394 4.307 40 30 DIEBMN C=CCOc1cccc(C=[NH+][N-]c2nc3ccccc3s2)c1 ZINC000408590779 257229048 /nfs/dbraw/zinc/22/90/48/257229048.db2.gz QJWABSJYTDJORR-LDADJPATSA-N 0 1 309.394 4.307 40 30 DIEBMN Clc1cc(Cl)c(N=NCc2cccnc2)c(Cl)c1 ZINC000033398984 563445805 /nfs/dbraw/zinc/44/58/05/563445805.db2.gz LKJHTHHRSFMKMJ-IDUWFGFVSA-N 0 1 300.576 4.488 40 30 DIEBMN Cc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)cc1 ZINC000001241984 563280255 /nfs/dbraw/zinc/28/02/55/563280255.db2.gz JPVYOZLLRQKPTQ-WQRHYEAKSA-N 0 1 308.410 4.107 40 30 DIEBMN CC(C)(C)c1cc(N=CCC(=O)c2ccc(Cl)cc2)no1 ZINC000100661740 563552685 /nfs/dbraw/zinc/55/26/85/563552685.db2.gz RTPFXBXNGVVZEL-HJWRWDBZSA-N 0 1 304.777 4.434 40 30 DIEBMN Cc1ccsc1C=Nn1c(=S)[nH]nc1-c1ccc(C)cc1 ZINC000254342973 563785260 /nfs/dbraw/zinc/78/52/60/563785260.db2.gz RWNDBLPDJBCYPU-UHFFFAOYSA-N 0 1 314.439 4.168 40 30 DIEBMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cccs1 ZINC000006684037 181371170 /nfs/dbraw/zinc/37/11/70/181371170.db2.gz PNWWCNFSTOSSPP-FRKPEAEDSA-N 0 1 315.276 4.121 40 30 DIEBMN Clc1cccc(Cl)c1C=NNc1nc2ccccc2[nH]1 ZINC000016676093 182057560 /nfs/dbraw/zinc/05/75/60/182057560.db2.gz BYQTVGAFNBZWGV-IUXPMGMMSA-N 0 1 305.168 4.316 40 30 DIEBMN c1ccc(C(=NNc2ccc3ccccc3n2)c2ccccn2)cc1 ZINC000017127486 182076502 /nfs/dbraw/zinc/07/65/02/182076502.db2.gz OMPFOEQSNRLYEL-NJNXFGOHSA-N 0 1 324.387 4.494 40 30 DIEBMN Cn1c2ccccc2nc1N=NCc1cccc2ccccc21 ZINC000408649401 257228638 /nfs/dbraw/zinc/22/86/38/257228638.db2.gz DHLUZMYFNULGQM-DEDYPNTBSA-N 0 1 300.365 4.173 40 30 DIEBMN N=C1SC(=CC=Cc2ccccc2)C(O)=C1c1nccs1 ZINC000137259265 563616154 /nfs/dbraw/zinc/61/61/54/563616154.db2.gz XEBISKQHWKRGRM-AXDROURASA-N 0 1 312.419 4.117 40 30 DIEBMN C(=NN=c1ccc2ccccc2[nH]1)c1cccn1-c1ccccc1 ZINC000059248910 563770863 /nfs/dbraw/zinc/77/08/63/563770863.db2.gz DHPAXXMECPEVBJ-RCCKNPSSSA-N 0 1 312.376 4.472 40 30 DIEBMN FC(F)(F)c1cccc(C=NNc2nc3ccccc3o2)c1 ZINC000012560447 563928780 /nfs/dbraw/zinc/92/87/80/563928780.db2.gz HSTJLXPEVRUMNA-DJKKODMXSA-N 0 1 305.259 4.293 40 30 DIEBMN COc1ccc(O)c(C=Nc2ccc3nc(C(C)C)[nH]c3c2)c1 ZINC000005911466 181295995 /nfs/dbraw/zinc/29/59/95/181295995.db2.gz NMZBKYHQYBBBAH-VXLYETTFSA-N 0 1 309.369 4.151 40 30 DIEBMN O/N=C1\Cc2ccccc2[C@H]1N1CCC(Cc2ccccc2)CC1 ZINC000006829450 181396019 /nfs/dbraw/zinc/39/60/19/181396019.db2.gz GEIJOHAFNRWGQC-JBCNATCCSA-N 0 1 320.436 4.069 40 30 DIEBMN O=C(/C=C/c1cc(Cl)cc(Cl)c1O)c1cccc(O)c1 ZINC000016957585 182066726 /nfs/dbraw/zinc/06/67/26/182066726.db2.gz NPRDILNAKUALDB-SNAWJCMRSA-N 0 1 309.148 4.301 40 30 DIEBMN CCOc1cc(C=NNc2nc3ccccc3s2)ccc1C ZINC000408725771 257227049 /nfs/dbraw/zinc/22/70/49/257227049.db2.gz JWTGZPDSJSDPMY-WQRHYEAKSA-N 0 1 311.410 4.449 40 30 DIEBMN CCOc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1C ZINC000408725771 257227050 /nfs/dbraw/zinc/22/70/50/257227050.db2.gz JWTGZPDSJSDPMY-WQRHYEAKSA-N 0 1 311.410 4.449 40 30 DIEBMN CCn1c2ccccc2[nH]c1=NN=Cc1c(C)[nH]c2ccccc12 ZINC000408692053 257228605 /nfs/dbraw/zinc/22/86/05/257228605.db2.gz CISZZVPPHOGOED-UDWIEESQSA-N 0 1 317.396 4.292 40 30 DIEBMN Cc1ccccc1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000001300321 563620442 /nfs/dbraw/zinc/62/04/42/563620442.db2.gz LASITQBYGMVJNV-BOPFTXTBSA-N 0 1 300.431 4.179 40 30 DIEBMN Fc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000001303445 563280799 /nfs/dbraw/zinc/28/07/99/563280799.db2.gz YGHQGDUYWURLFC-YVLHZVERSA-N 0 1 304.394 4.010 40 30 DIEBMN CCc1ccc(/N=C/c2ccc(O)c(Br)c2)cc1 ZINC000008084592 563343742 /nfs/dbraw/zinc/34/37/42/563343742.db2.gz RORBYNPZEFDJCZ-LICLKQGHSA-N 0 1 304.187 4.468 40 30 DIEBMN Cc1nc(N=NCc2cc(Cl)cc(Cl)c2O)sc1C ZINC000005361204 563960326 /nfs/dbraw/zinc/96/03/26/563960326.db2.gz JPKYZIRXCNYUNM-PJQLUOCWSA-N 0 1 316.213 4.218 40 30 DIEBMN Cc1cc(N2CCCC2)ccc1/C=N/OCc1ccccc1C#N ZINC000408594687 257229191 /nfs/dbraw/zinc/22/91/91/257229191.db2.gz JPROUZRIZNVKQD-HYARGMPZSA-N 0 1 319.408 4.018 40 30 DIEBMN CCc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000000457398 563257914 /nfs/dbraw/zinc/25/79/14/563257914.db2.gz OIFSSVFEOYXIIW-PDGQHHTCSA-N 0 1 308.410 4.052 40 30 DIEBMN O=C1c2ccccc2[C@H](N2CCCCC2)/C1=C\c1ccccc1 ZINC000079712210 563515433 /nfs/dbraw/zinc/51/54/33/563515433.db2.gz BAHQYEATYGDCKK-ZAQQZEBGSA-N 0 1 303.405 4.494 40 30 DIEBMN Cc1ccc2c(c1)NC(=CC(=O)C(C)C)C(=CC(=O)C(C)C)N2 ZINC000004706886 181140516 /nfs/dbraw/zinc/14/05/16/181140516.db2.gz NUUKULWYWJAUAQ-CQRYCMKKSA-N 0 1 312.413 4.050 40 30 DIEBMN COc1ccccc1C=NNc1cc(C)nc2ccc(C)cc21 ZINC000005006951 181189735 /nfs/dbraw/zinc/18/97/35/181189735.db2.gz UKFVTDXLICKGEA-UDWIEESQSA-N 0 1 305.381 4.306 40 30 DIEBMN CCn1c(C)c(CN=Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000005569451 181258702 /nfs/dbraw/zinc/25/87/02/181258702.db2.gz ZVKPIHNXAJLBGP-XDHOZWIPSA-N 0 1 322.368 4.324 40 30 DIEBMN Cc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000001305690 563280743 /nfs/dbraw/zinc/28/07/43/563280743.db2.gz IRDCPVRMRJMJII-BOPFTXTBSA-N 0 1 300.431 4.179 40 30 DIEBMN O=C1c2ccccc2[C@@H](N2CCCCC2)/C1=C\c1ccccc1 ZINC000079712201 563515093 /nfs/dbraw/zinc/51/50/93/563515093.db2.gz BAHQYEATYGDCKK-ZWUNQBBJSA-N 0 1 303.405 4.494 40 30 DIEBMN N=C1SC(=CC=Cc2ccccc2)C(O)=C1c1nccs1 ZINC000033643888 563924430 /nfs/dbraw/zinc/92/44/30/563924430.db2.gz XEBISKQHWKRGRM-HZVLEIADSA-N 0 1 312.419 4.117 40 30 DIEBMN C(=NNc1ccccn1)c1ccc(OCc2ccccc2)cc1 ZINC000034887737 563924535 /nfs/dbraw/zinc/92/45/35/563924535.db2.gz UNSSXQNZRFSHMJ-STZFKDTASA-N 0 1 303.365 4.107 40 30 DIEBMN CC(C)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1 ZINC000255189157 563927732 /nfs/dbraw/zinc/92/77/32/563927732.db2.gz OBQBBBZVFOKTAD-UHFFFAOYSA-N 0 1 319.817 4.122 40 30 DIEBMN Clc1ccc(C=NN=c2[nH]c3ccccc3[nH]2)cc1Cl ZINC000005396572 181238799 /nfs/dbraw/zinc/23/87/99/181238799.db2.gz PCYAEKLNTYNDOJ-CAOOACKPSA-N 0 1 305.168 4.316 40 30 DIEBMN CSC(=S)N=NCc1nccc(-c2ccccc2)c1C ZINC000006483659 181344250 /nfs/dbraw/zinc/34/42/50/181344250.db2.gz ZLPHYKLTFSQOMO-LICLKQGHSA-N 0 1 301.440 4.040 40 30 DIEBMN O/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000020154458 182193368 /nfs/dbraw/zinc/19/33/68/182193368.db2.gz VZJGETHRDXSMGQ-MKMNVTDBSA-N 0 1 300.539 4.171 40 30 DIEBMN N#Cc1ccccc1CO/N=C/c1ccc(N2CCCCC2)cc1 ZINC000408593537 257229281 /nfs/dbraw/zinc/22/92/81/257229281.db2.gz AWWPFVMWWMNHJG-PXLXIMEGSA-N 0 1 319.408 4.099 40 30 DIEBMN CC(=O)Nc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000000345156 563607754 /nfs/dbraw/zinc/60/77/54/563607754.db2.gz DBAMFQKAJLSUEH-QGMBQPNBSA-N 0 1 323.179 4.408 40 30 DIEBMN C=CCC1(CC=C)CCN1C(=O)c1n[nH]c(-c2ccccc2)c1C ZINC000012147551 563838157 /nfs/dbraw/zinc/83/81/57/563838157.db2.gz JYXZKCJQCOMBQS-UHFFFAOYSA-N 0 1 321.424 4.122 40 30 DIEBMN COc1ccccc1CN=Nc1cc(C)c2cccc(C)c2n1 ZINC000005006910 181189897 /nfs/dbraw/zinc/18/98/97/181189897.db2.gz HVTCLLTVEJQVPB-UDWIEESQSA-N 0 1 305.381 4.306 40 30 DIEBMN CSc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000006622546 563924508 /nfs/dbraw/zinc/92/45/08/563924508.db2.gz AEFZXIBYKXJLET-UFWORHAWSA-N 0 1 311.332 4.268 40 30 DIEBMN O=C(/C=C/C1=C(N2CCCC2)Cc2ccccc21)c1ccccc1 ZINC000055112181 563472151 /nfs/dbraw/zinc/47/21/51/563472151.db2.gz BFBNNRYQWZCJGA-OUKQBFOZSA-N 0 1 315.416 4.489 40 30 DIEBMN O=[N+]([O-])c1ccc2c(c1)/C(=N/O)c1cc(Cl)c(Cl)cc1-2 ZINC000102885003 563920941 /nfs/dbraw/zinc/92/09/41/563920941.db2.gz RYQFXINIVCENDT-SSZFMOIBSA-N 0 1 309.108 4.109 40 30 DIEBMN O/N=C/c1ccc(-c2ccc(Cl)cc2Br)o1 ZINC000020160485 182193873 /nfs/dbraw/zinc/19/38/73/182193873.db2.gz ANWZZQJSIUGFHY-MKMNVTDBSA-N 0 1 300.539 4.171 40 30 DIEBMN COc1ccc([C@H]2CCC(=CNNc3ccccc3)C(=O)C2)cc1 ZINC000112257223 256584870 /nfs/dbraw/zinc/58/48/70/256584870.db2.gz ZMBKTAXFGMIMBR-WUVIJCSQSA-N 0 1 322.408 4.032 40 30 DIEBMN Cc1cccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c1 ZINC000002339158 563303088 /nfs/dbraw/zinc/30/30/88/563303088.db2.gz DAPSMTPLCBHDKU-BOPFTXTBSA-N 0 1 300.431 4.179 40 30 DIEBMN COc1ccc2nc(S[C@H]3CCCCCC/C3=N/O)[nH]c2c1 ZINC000100965066 563555234 /nfs/dbraw/zinc/55/52/34/563555234.db2.gz IZWHIWYRCACJSN-CCNLRRDASA-N 0 1 319.430 4.217 40 30 DIEBMN CCOc1ccc(/N=C/c2ccc(O)c(Br)c2)cc1 ZINC000006962448 563596414 /nfs/dbraw/zinc/59/64/14/563596414.db2.gz XLVQOYJRHMKEIR-LICLKQGHSA-N 0 1 320.186 4.304 40 30 DIEBMN Cn1c2ccccc2[nH]c1=NN=Cc1ccc(Cl)cc1Cl ZINC000007343378 563921881 /nfs/dbraw/zinc/92/18/81/563921881.db2.gz SKZOWXBPKMTMCH-GIJQJNRQSA-N 0 1 319.195 4.326 40 30 DIEBMN O=C1c2ccccc2[C@@H](N2CCCCC2)/C1=C/c1ccccc1 ZINC000079712199 191964434 /nfs/dbraw/zinc/96/44/34/191964434.db2.gz BAHQYEATYGDCKK-RMWKRFJVSA-N 0 1 303.405 4.494 40 30 DIEBMN CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccccc3)ccc2O1 ZINC000005734356 181278688 /nfs/dbraw/zinc/27/86/88/181278688.db2.gz UEXPKLJRGIWQBF-CSKARUKUSA-N 0 1 306.361 4.473 40 30 biogenic,in-vitro DIEBMN CCOc1ccc(C(C)=NN=c2[nH]c3ccccc3n2CC)cc1 ZINC000408692168 257228402 /nfs/dbraw/zinc/22/84/02/257228402.db2.gz GEODGKXAVCRLEP-STZFKDTASA-N 0 1 322.412 4.291 40 30 DIEBMN CC(C)=CCc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1O ZINC000031539629 519444561 /nfs/dbraw/zinc/44/45/61/519444561.db2.gz DUWPGRAKHMEPCM-WDZFZDKYSA-N 0 1 324.376 4.208 40 30 DIEBMN O=C1c2ccccc2[C@H](N2CCCCC2)/C1=C/c1ccccc1 ZINC000079712205 563515234 /nfs/dbraw/zinc/51/52/34/563515234.db2.gz BAHQYEATYGDCKK-YKRMCXMESA-N 0 1 303.405 4.494 40 30 DIEBMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)OCO2 ZINC000102909255 563871968 /nfs/dbraw/zinc/87/19/68/563871968.db2.gz RLFCTBSMTWGMNX-UBKPWBPPSA-N 0 1 310.136 4.178 40 30 DIEBMN N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(Cl)ccc1O ZINC000408980447 563960555 /nfs/dbraw/zinc/96/05/55/563960555.db2.gz QZQPJFGMCIIUJL-UHFFFAOYSA-N 0 1 321.767 4.228 40 30 DIEBMN Clc1cc(Cl)c(N=NCc2ccccn2)c(Cl)c1 ZINC000033725461 568412922 /nfs/dbraw/zinc/41/29/22/568412922.db2.gz GYOHUZQKXBXXJC-IDUWFGFVSA-N 0 1 300.576 4.488 40 30 DIEBMN Clc1ccc(C=NNc2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000005072629 181201234 /nfs/dbraw/zinc/20/12/34/181201234.db2.gz ROROREBKJMMDHZ-CAOOACKPSA-N 0 1 305.168 4.316 40 30 DIEBMN O=C(/C=C(/CN1CCCCC1)c1ccccc1)c1ccccc1 ZINC000005105199 181203762 /nfs/dbraw/zinc/20/37/62/181203762.db2.gz CBYJKJGKBLKXIH-SILNSSARSA-N 0 1 305.421 4.439 40 30 DIEBMN CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O ZINC000005854640 181290041 /nfs/dbraw/zinc/29/00/41/181290041.db2.gz BLZGPHNVMRXDCB-UXBLZVDNSA-N 0 1 324.376 4.208 40 30 biogenic,in-vitro DIEBMN Oc1ccc(Cl)cc1C=NNc1nc2ccccc2s1 ZINC000017299422 182081774 /nfs/dbraw/zinc/08/17/74/182081774.db2.gz KFZHXJWTUXWXRM-PXNMLYILSA-N 0 1 303.774 4.101 40 30 DIEBMN COc1ccc2nc(S[C@@H]3CCCCCC/C3=N/O)[nH]c2c1 ZINC000100965064 256566980 /nfs/dbraw/zinc/56/69/80/256566980.db2.gz IZWHIWYRCACJSN-JPVKTXQWSA-N 0 1 319.430 4.217 40 30 DIEBMN CCN(CC)c1ccc(/C=N/OCc2ccccc2C#N)c(C)c1 ZINC000408595272 257229139 /nfs/dbraw/zinc/22/91/39/257229139.db2.gz LTVWKPMOPJZPDR-HYARGMPZSA-N 0 1 321.424 4.264 40 30 DIEBMN FC(F)(F)c1cccc(C=NNc2nc3ccccc3o2)c1 ZINC000031939379 527684892 /nfs/dbraw/zinc/68/48/92/527684892.db2.gz HSTJLXPEVRUMNA-OCKHKDLRSA-N 0 1 305.259 4.293 40 30 DIEBMN Fc1ccc2c(c1)C(N=Nc1nncc3ccccc31)CCS2 ZINC000007737290 563342173 /nfs/dbraw/zinc/34/21/73/563342173.db2.gz RUDZIQNZQDLXKA-HMMYKYKNSA-N 0 1 324.384 4.081 40 30 DIEBMN COc1ccc(CC/N=C\c2ccc(Cl)cc2)cc1OC ZINC000104144517 563562997 /nfs/dbraw/zinc/56/29/97/563562997.db2.gz UABUEEHVUFGZBY-UNOMPAQXSA-N 0 1 303.789 4.019 40 30 DIEBMN CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)ccc2O1 ZINC000014557836 563568282 /nfs/dbraw/zinc/56/82/82/563568282.db2.gz IQHPDUUSMBMDGN-WEVVVXLNSA-N 0 1 322.360 4.178 40 30 biogenic,in-vivo DIEBMN CCN(CC)c1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 ZINC000010118841 563652111 /nfs/dbraw/zinc/65/21/11/563652111.db2.gz SHQAMSLJAOOAQN-KGENOOAVSA-N 0 1 315.848 4.310 40 30 DIEBMN CCOc1ccc(Cl)cc1C=NNc1nc2ccccc2[nH]1 ZINC000014134276 563665393 /nfs/dbraw/zinc/66/53/93/563665393.db2.gz AHGKLROEPQCYNR-VCHYOVAHSA-N 0 1 314.776 4.061 40 30 DIEBMN C=CCn1ncc(CNC2(c3ccccc3F)CCCC2)c1C ZINC000012330675 563838726 /nfs/dbraw/zinc/83/87/26/563838726.db2.gz JZRCHWMTQVUBRP-UHFFFAOYSA-N 0 1 313.420 4.076 40 30 DIEBMN C=CCOC(=O)c1cc2[nH]c(-c3ccccc3)nc2c(Cl)c1 ZINC000216920808 563858816 /nfs/dbraw/zinc/85/88/16/563858816.db2.gz UHCYVAWVTTYLTJ-UHFFFAOYSA-N 0 1 312.756 4.226 40 30 DIEBMN Cc1ccc(Nc2oc(C=[NH+][N-]c3ccccc3)nc2C#N)cc1 ZINC000005896346 1056058359 /nfs/dbraw/zinc/05/83/59/1056058359.db2.gz LHGVUCGAKIDUIQ-UDWIEESQSA-N 0 1 317.352 4.044 40 30 DIEBMN O=C(/C(=C/c1ccccc1)CN1CCCCC1)c1ccccc1 ZINC000004991038 181185965 /nfs/dbraw/zinc/18/59/65/181185965.db2.gz UBMWIWOZOGGSGI-CAPFRKAQSA-N 0 1 305.421 4.439 40 30 DIEBMN O/N=C1/CCCCCC[C@@H]1SC(=S)NC1CCCCC1 ZINC000005374655 181235883 /nfs/dbraw/zinc/23/58/83/181235883.db2.gz RSDHNGVQLBFNLT-ZSRMJVKVSA-N 0 1 314.520 4.480 40 30 DIEBMN COc1ccc2ccccc2c1C=NNc1nc2ccccc2[nH]1 ZINC000006314330 181328294 /nfs/dbraw/zinc/32/82/94/181328294.db2.gz YENPQFUBRXFMGB-UDWIEESQSA-N 0 1 316.364 4.171 40 30 DIEBMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccsc1 ZINC000006684052 181370907 /nfs/dbraw/zinc/37/09/07/181370907.db2.gz DYWZYMORMOOCFJ-OMCISZLKSA-N 0 1 315.276 4.121 40 30 DIEBMN CC1(C)C/C(=C\c2cc(O)ccc2[N+](=O)[O-])C(=O)c2ccccc21 ZINC000061953001 256541657 /nfs/dbraw/zinc/54/16/57/256541657.db2.gz GIPGVHKNQXFWAC-UKTHLTGXSA-N 0 1 323.348 4.248 40 30 DIEBMN Brc1ccc(C=NNc2nc3ccccc3o2)cc1 ZINC000031939377 518209204 /nfs/dbraw/zinc/20/92/04/518209204.db2.gz WDXXKZQGXPUKCW-SXGWCWSVSA-N 0 1 316.158 4.036 40 30 DIEBMN Brc1ccc(C=[NH+][N-]c2nc3ccccc3o2)cc1 ZINC000031939377 518209207 /nfs/dbraw/zinc/20/92/07/518209207.db2.gz WDXXKZQGXPUKCW-SXGWCWSVSA-N 0 1 316.158 4.036 40 30 DIEBMN Cc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2C(F)(F)F)c1O ZINC000016269569 563411559 /nfs/dbraw/zinc/41/15/59/563411559.db2.gz DAJLEQOBLMGDHZ-UFWORHAWSA-N 0 1 324.258 4.378 40 30 DIEBMN CC1(C)C/C(=C/c2cc(O)ccc2[N+](=O)[O-])C(=O)c2ccccc21 ZINC000038212400 563460352 /nfs/dbraw/zinc/46/03/52/563460352.db2.gz GIPGVHKNQXFWAC-LCYFTJDESA-N 0 1 323.348 4.248 40 30 DIEBMN O=C(C=CNc1cccc(C(F)(F)F)c1)c1ccccc1O ZINC000101635271 568418028 /nfs/dbraw/zinc/41/80/28/568418028.db2.gz LBXVBTZVDGKBLB-CMDGGOBGSA-N 0 1 307.271 4.220 40 30 DIEBMN c1ccc(C(=NNc2ccc3ccccc3n2)c2ccccn2)cc1 ZINC000005392977 181239023 /nfs/dbraw/zinc/23/90/23/181239023.db2.gz OMPFOEQSNRLYEL-DAFNUICNSA-N 0 1 324.387 4.494 40 30 DIEBMN CCn1c(C)c(C=NN=c2[nH]c3ccccc3[nH]2)c2ccccc21 ZINC000006606275 181360356 /nfs/dbraw/zinc/36/03/56/181360356.db2.gz INFASVUSYATNIB-UDWIEESQSA-N 0 1 317.396 4.292 40 30 DIEBMN O=C(/C(=C\c1ccccc1)CN1CCCCC1)c1ccccc1 ZINC000017020420 182068492 /nfs/dbraw/zinc/06/84/92/182068492.db2.gz UBMWIWOZOGGSGI-SILNSSARSA-N 0 1 305.421 4.439 40 30 DIEBMN O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2/C=N/O)cc1 ZINC000011893022 333083484 /nfs/dbraw/zinc/08/34/84/333083484.db2.gz QOVMWOXDEBRZMN-YBFXNURJSA-N 0 1 322.320 4.135 40 30 DIEBMN CCc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)cc1 ZINC000001302455 563620481 /nfs/dbraw/zinc/62/04/81/563620481.db2.gz AWSSWYVBDWKJLL-UNOMPAQXSA-N 0 1 322.437 4.361 40 30 DIEBMN Cn1cc(C=NNc2nc3ccccc3s2)c2ccccc21 ZINC000005337990 181230953 /nfs/dbraw/zinc/23/09/53/181230953.db2.gz YZAHALFQYGBPCN-VCHYOVAHSA-N 0 1 306.394 4.234 40 30 DIEBMN Cn1cc(C=[NH+][N-]c2nc3ccccc3s2)c2ccccc21 ZINC000005337990 181230955 /nfs/dbraw/zinc/23/09/55/181230955.db2.gz YZAHALFQYGBPCN-VCHYOVAHSA-N 0 1 306.394 4.234 40 30 DIEBMN O/N=C1\Cc2ccccc2[C@@H]1N1CCC(Cc2ccccc2)CC1 ZINC000006829451 181396536 /nfs/dbraw/zinc/39/65/36/181396536.db2.gz GEIJOHAFNRWGQC-MRJHHRETSA-N 0 1 320.436 4.069 40 30 DIEBMN C=CCOc1cccc(CN=Nc2nc3ccccc3n2CC)c1 ZINC000408692129 257228540 /nfs/dbraw/zinc/22/85/40/257228540.db2.gz DZCAIZLIHNXNNB-XSFVSMFZSA-N 0 1 320.396 4.067 40 30 DIEBMN CCc1ccc(C(C)=NN=c2[nH]c3ccccc3n2CC)cc1 ZINC000408692433 257228746 /nfs/dbraw/zinc/22/87/46/257228746.db2.gz MHIJDLDJIHNHFZ-STZFKDTASA-N 0 1 306.413 4.455 40 30 DIEBMN CCc1ccc(C(C)=[NH+][N-]c2nc3ccccc3n2CC)cc1 ZINC000408692433 257228748 /nfs/dbraw/zinc/22/87/48/257228748.db2.gz MHIJDLDJIHNHFZ-STZFKDTASA-N 0 1 306.413 4.455 40 30 DIEBMN O/N=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1 ZINC000216769907 257230786 /nfs/dbraw/zinc/23/07/86/257230786.db2.gz VYKBVVDCEXIPCW-MKMNVTDBSA-N 0 1 300.539 4.171 40 30 DIEBMN CCc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000001245483 563280330 /nfs/dbraw/zinc/28/03/30/563280330.db2.gz RRCXQACXKILERL-PDGQHHTCSA-N 0 1 314.458 4.433 40 30 DIEBMN CCCCOc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000005605712 563624128 /nfs/dbraw/zinc/62/41/28/563624128.db2.gz UEXCLJGWXHAQTA-CPNJWEJPSA-N 0 1 308.385 4.188 40 30 DIEBMN CC(=O)Nc1ccc(/N=C\c2cc(Cl)cc(Cl)c2O)cc1 ZINC000100070193 563628798 /nfs/dbraw/zinc/62/87/98/563628798.db2.gz RATQMDBHQOHFMZ-LSCVHKIXSA-N 0 1 323.179 4.408 40 30 DIEBMN O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)cc1 ZINC000004273432 181090595 /nfs/dbraw/zinc/09/05/95/181090595.db2.gz DZWDBQRMNOTDAA-UHFFFAOYSA-N 0 1 317.348 4.459 40 30 DIEBMN O/N=C1/CCCCCC[C@H]1SC(=S)NC1CCCCC1 ZINC000005374634 181235700 /nfs/dbraw/zinc/23/57/00/181235700.db2.gz RSDHNGVQLBFNLT-CPZHOGDASA-N 0 1 314.520 4.480 40 30 DIEBMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(C)c2)cc1 ZINC000019850068 182157642 /nfs/dbraw/zinc/15/76/42/182157642.db2.gz ZCBFWVNDZFRMNH-WQRHYEAKSA-N 0 1 308.410 4.107 40 30 DIEBMN Fc1ccccc1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000001261533 563280673 /nfs/dbraw/zinc/28/06/73/563280673.db2.gz NUBVSCDGQJXYPC-YVLHZVERSA-N 0 1 304.394 4.010 40 30 DIEBMN Brc1ccc(CN=C2C=Nc3ccccc3C2)cc1 ZINC000101063302 563556240 /nfs/dbraw/zinc/55/62/40/563556240.db2.gz PYGAVHVFOUWSFH-VCHYOVAHSA-N 0 1 313.198 4.378 40 30 DIEBMN COc1ccc([C@@H]2CCC(=CNNc3ccccc3)C(=O)C2)cc1 ZINC000112257221 563651698 /nfs/dbraw/zinc/65/16/98/563651698.db2.gz ZMBKTAXFGMIMBR-WECAROLCSA-N 0 1 322.408 4.032 40 30 DIEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C)c(Cl)c2)c1O ZINC000016312696 182039464 /nfs/dbraw/zinc/03/94/64/182039464.db2.gz PZDZZODIGNUDCJ-CAOOACKPSA-N 0 1 320.732 4.021 40 30 DIEBMN O=[N+]([O-])c1ccc2c(c1)/C(=N\O)c1cc(Cl)c(Cl)cc1-2 ZINC000022241206 182315359 /nfs/dbraw/zinc/31/53/59/182315359.db2.gz RYQFXINIVCENDT-DTQAZKPQSA-N 0 1 309.108 4.109 40 30 DIEBMN CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Cl)c1O ZINC000409176634 257221409 /nfs/dbraw/zinc/22/14/09/257221409.db2.gz TZABOUIHDXLKDV-UFWORHAWSA-N 0 1 318.760 4.276 40 30 DIEBMN Oc1ccccc1C=Nc1ccc2nc(C(F)(F)F)[nH]c2c1 ZINC000013233785 563380355 /nfs/dbraw/zinc/38/03/55/563380355.db2.gz ADANGEKSCWPVHL-UFWORHAWSA-N 0 1 305.259 4.038 40 30 DIEBMN CCN(CC)c1ccc(/C=N/NCc2ccccc2Cl)cc1 ZINC000008811506 563638373 /nfs/dbraw/zinc/63/83/73/563638373.db2.gz PWROHUVIXUPBFE-DEDYPNTBSA-N 0 1 315.848 4.310 40 30 DIEBMN Cc1nc2ccc(N=Cc3cccc(Br)c3)cc2[nH]1 ZINC000013233489 563657372 /nfs/dbraw/zinc/65/73/72/563657372.db2.gz PPHYBZQDLWYOHF-RQZCQDPDSA-N 0 1 314.186 4.384 40 30 DIEBMN CCCCCCCCCC(=O)C(=O)c1ccc(O)c(C)c1O ZINC000001563295 568412150 /nfs/dbraw/zinc/41/21/50/568412150.db2.gz ZVGSUPBEOIKYOP-UHFFFAOYSA-N 0 1 306.402 4.299 40 30 DIEBMN