smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(=O)c2c(C)c(Cc3ccccc3)sc2[nH]c1=S ZINC000036644080 213106128 /nfs/dbraw/zinc/10/61/28/213106128.db2.gz LUGUITLUVUTVPK-UHFFFAOYSA-N 0 2 328.462 4.206 40 30 EIEBLN Cc1cc(/C=N/c2ccc(Cc3ccncc3)cc2)c(O)c([N+](=O)[O-])c1 ZINC000006389915 563567020 /nfs/dbraw/zinc/56/70/20/563567020.db2.gz JPGUMFUKWKYWQV-LPYMAVHISA-N 0 2 347.374 4.345 40 30 EIEBLN Cc1sc(/N=C/c2cc([N+](=O)[O-])ccc2O)nc1-c1ccccc1 ZINC000011613970 563649893 /nfs/dbraw/zinc/64/98/93/563649893.db2.gz UIKRRDIPHXPAPJ-VCHYOVAHSA-N 0 2 339.376 4.483 40 30 EIEBLN CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc([N+](=O)[O-])c1O ZINC000006958993 564015259 /nfs/dbraw/zinc/01/52/59/564015259.db2.gz PKAKHBUPFCEJCZ-GIJQJNRQSA-N 0 2 334.759 4.412 40 30 EIEBLN CCCCC(=O)Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000006396836 564129829 /nfs/dbraw/zinc/12/98/29/564129829.db2.gz NGTGKGIFHZGWOW-XDHOZWIPSA-N 0 2 341.367 4.180 40 30 EIEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2nc(-c3ccccc3)cs2)c1 ZINC000004643874 563506550 /nfs/dbraw/zinc/50/65/50/563506550.db2.gz WEHOGRSUNLNPPI-RQZCQDPDSA-N 0 2 325.349 4.175 40 30 EIEBLN COc1c2ccoc2cc(O)c1C(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000013409823 563698045 /nfs/dbraw/zinc/69/80/45/563698045.db2.gz SEDZRELYWQNTEK-TWGQIWQCSA-N 0 2 337.375 4.109 40 30 EIEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CCCCC3)cc2)c1O ZINC000016384157 563810246 /nfs/dbraw/zinc/81/02/46/563810246.db2.gz IKUQPEJOXFJBLK-CPNJWEJPSA-N 0 2 325.368 4.041 40 30 EIEBLN CCCC/N=C(\C)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100643560 563982683 /nfs/dbraw/zinc/98/26/83/563982683.db2.gz QNKSLFFPECPCGB-PXLXIMEGSA-N 0 2 334.419 4.305 40 30 EIEBLN CC/N=C1\S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1CC ZINC000059104774 564050455 /nfs/dbraw/zinc/05/04/55/564050455.db2.gz BQUVQSALTWMWKZ-PTTHNCPPSA-N 0 2 345.251 4.011 40 30 EIEBLN Cc1cc(/C=N/c2ccccc2N2CCCCC2)c(O)c([N+](=O)[O-])c1 ZINC000066339499 568415335 /nfs/dbraw/zinc/41/53/35/568415335.db2.gz DCWLNVXCQWPPRO-DEDYPNTBSA-N 0 2 339.395 4.350 40 30 EIEBLN Cc1cc(Br)ccc1/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000083295924 563925775 /nfs/dbraw/zinc/92/57/75/563925775.db2.gz RVZKKSPTPFTSIG-PXNMLYILSA-N 0 2 335.157 4.122 40 30 EIEBLN Cc1cc(Br)ccc1/N=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000408903890 564007899 /nfs/dbraw/zinc/00/78/99/564007899.db2.gz AXJDPLYQKJQUDJ-PXNMLYILSA-N 0 2 335.157 4.122 40 30 EIEBLN Cc1cc(=O)[nH]c(N=NC(=CC(C)c2ccccc2)c2ccccc2)n1 ZINC000008649210 257911968 /nfs/dbraw/zinc/91/19/68/257911968.db2.gz QHGXJCQYAFKFJZ-ISIJLCPBSA-N 0 2 344.418 4.410 40 30 EIEBLN Cc1ccc(C)n1-c1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000408904922 564007910 /nfs/dbraw/zinc/00/79/10/564007910.db2.gz QKWBNQKVEBBYIM-NDENLUEZSA-N 0 2 335.363 4.459 40 30 EIEBLN Cc1cc(C(=O)[O-])ccc1/N=C/c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000408949281 564008252 /nfs/dbraw/zinc/00/82/52/564008252.db2.gz ALEBYIFXRHPRKE-HYARGMPZSA-N 0 2 347.418 4.301 40 30 EIEBLN O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)cn2)c(O)c2ccccc21 ZINC000034210264 564050272 /nfs/dbraw/zinc/05/02/72/564050272.db2.gz AADMFEGMSUFSSY-LSCVHKIXSA-N 0 2 327.727 4.253 40 30 EIEBLN O=[N+]([O-])c1ccc(O)c(C=Nc2ccc(N3CCCCC3)cc2)c1 ZINC000254296593 564124714 /nfs/dbraw/zinc/12/47/14/564124714.db2.gz ZCECQSRPLJFOOF-UHFFFAOYSA-N 0 2 325.368 4.041 40 30 EIEBLN N=C1SC(=Cc2c(F)cccc2Cl)C(O)=C1c1nccs1 ZINC000107912175 564129973 /nfs/dbraw/zinc/12/99/73/564129973.db2.gz XEWUMKBSZUGSPI-HWEJLSFOSA-N 0 2 338.816 4.353 40 30 EIEBLN Cc1c(/N=C/c2cccn2-c2ccc([NH+](C)C)cc2)cccc1C(=O)[O-] ZINC000197554004 1054280350 /nfs/dbraw/zinc/28/03/50/1054280350.db2.gz NMYSOWLPGHUAJW-HYARGMPZSA-N 0 2 347.418 4.301 40 30 EIEBLN O=[N+]([O-])c1cccc(/C=N\c2ccc(N3CCCCC3)cc2)c1O ZINC000005740723 135672761 /nfs/dbraw/zinc/67/27/61/135672761.db2.gz IKUQPEJOXFJBLK-UYRXBGFRSA-N 0 2 325.368 4.041 40 30 EIEBLN O=[N+]([O-])c1cccc(/C=N/c2ccccc2N2CCCCC2)c1O ZINC000066339504 568415347 /nfs/dbraw/zinc/41/53/47/568415347.db2.gz WOJCQMOXJNKQIF-CPNJWEJPSA-N 0 2 325.368 4.041 40 30 EIEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(N3CCCCC3)cc2)c1 ZINC000005227493 563523286 /nfs/dbraw/zinc/52/32/86/563523286.db2.gz ZCECQSRPLJFOOF-CPNJWEJPSA-N 0 2 325.368 4.041 40 30 EIEBLN Cc1[nH]c2ccccc2c1/C=N/c1cccc(-c2n[nH]c(=N)s2)c1 ZINC000408718503 563614864 /nfs/dbraw/zinc/61/48/64/563614864.db2.gz RVBQFQPYYDPEFG-KEBDBYFISA-N 0 2 333.420 4.158 40 30 EIEBLN O=[N+]([O-])c1ccc(O)c(/C=N/N=C2c3ccccc3-c3ccccc32)c1 ZINC000036383704 563644786 /nfs/dbraw/zinc/64/47/86/563644786.db2.gz IMVJNWBYQSODKO-CIAFOILYSA-N 0 2 343.342 4.152 40 30 EIEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2N2CCCCC2)c1 ZINC000066339515 568415337 /nfs/dbraw/zinc/41/53/37/568415337.db2.gz LUDPQUDYIIIWER-CPNJWEJPSA-N 0 2 325.368 4.041 40 30 EIEBLN CC[C@H](C)/N=C(\C)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100370487 219097980 /nfs/dbraw/zinc/09/79/80/219097980.db2.gz UCXVWNRHOYZZFK-UGHXVNEISA-N 0 2 334.419 4.304 40 30 EIEBLN COc1cccc2cc(C(=NO)c3cc4cccc(OC)c4o3)oc21 ZINC000068602742 215321033 /nfs/dbraw/zinc/32/10/33/215321033.db2.gz PLCBAQZNTZVVSB-UHFFFAOYSA-N 0 2 337.331 4.423 40 30 EIEBLN Cc1cc(/C=N/c2ccc(N3CCCCC3)cc2)c(O)c([N+](=O)[O-])c1 ZINC000006714398 563581589 /nfs/dbraw/zinc/58/15/89/563581589.db2.gz VSKKRPUBLJZNMG-DEDYPNTBSA-N 0 2 339.395 4.350 40 30 EIEBLN N=C1SC(=Cc2c(F)cccc2Cl)C(O)=C1c1nccs1 ZINC000136525796 564000097 /nfs/dbraw/zinc/00/00/97/564000097.db2.gz XEWUMKBSZUGSPI-RJQBZGFSSA-N 0 2 338.816 4.353 40 30 EIEBLN Cc1ccc(C(=O)[O-])cc1/N=C\c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000408950149 564008196 /nfs/dbraw/zinc/00/81/96/564008196.db2.gz DQNGRYTXSBWBND-HMAPJEAMSA-N 0 2 347.418 4.301 40 30 EIEBLN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1/C=N/O ZINC000409079494 564009592 /nfs/dbraw/zinc/00/95/92/564009592.db2.gz BMHUAZOSFAHSQZ-QGMBQPNBSA-N 0 2 326.230 4.214 40 30 EIEBLN Cc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1Br ZINC000005287488 563525195 /nfs/dbraw/zinc/52/51/95/563525195.db2.gz CLKXYYDRFLWVKY-LZYBPNLTSA-N 0 2 335.157 4.122 40 30 EIEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(Cl)c3cccnc23)c1 ZINC000025692601 563887421 /nfs/dbraw/zinc/88/74/21/563887421.db2.gz SMIHUVQXPFKXJE-OCKHKDLRSA-N 0 2 327.727 4.253 40 30 EIEBLN CCCCOC(=O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000408905123 564007882 /nfs/dbraw/zinc/00/78/82/564007882.db2.gz UABQRNOJNKTCSN-XDHOZWIPSA-N 0 2 342.351 4.008 40 30 EIEBLN CCCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000005309357 520720530 /nfs/dbraw/zinc/72/05/30/520720530.db2.gz FQWDYEWFGNWHDA-XDHOZWIPSA-N 0 2 342.351 4.008 40 30 EIEBLN Cc1cc(O)c(C(=O)/C=C/c2ccc3c(c2)Cc2ccccc2-3)c(=O)o1 ZINC000225394072 563995858 /nfs/dbraw/zinc/99/58/58/563995858.db2.gz XCMWOKSMRKZNHF-VQHVLOKHSA-N 0 2 344.366 4.121 40 30 EIEBLN Cc1cc(Br)ccc1/N=C\c1cccc([N+](=O)[O-])c1O ZINC000409067285 564009348 /nfs/dbraw/zinc/00/93/48/564009348.db2.gz OTBCKIGQCVJPOL-PXNMLYILSA-N 0 2 335.157 4.122 40 30 EIEBLN Cc1cc(O)c(C(=O)/C=C/c2ccc(-c3ccccc3)s2)c(=O)o1 ZINC000007351513 564066505 /nfs/dbraw/zinc/06/65/05/564066505.db2.gz PEGIPGXUAGPUGD-VQHVLOKHSA-N 0 2 338.384 4.278 40 30 EIEBLN CCc1nnc(C2=C(O)C(=Cc3ccccc3Cl)SC2=N)s1 ZINC000107870804 564130011 /nfs/dbraw/zinc/13/00/11/564130011.db2.gz XONGZHNMCBUWMT-IKKFDYCRSA-N 0 2 349.868 4.172 40 30 EIEBLN COc1c2ccoc2cc(O)c1C(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000004235717 210147886 /nfs/dbraw/zinc/14/78/86/210147886.db2.gz SEDZRELYWQNTEK-RMKNXTFCSA-N 0 2 337.375 4.109 40 30 EIEBLN Cc1cc(/C=[NH+]/Cc2ccc(C(=O)[O-])cc2)c(C)n1-c1ccccc1 ZINC000408782383 564007253 /nfs/dbraw/zinc/00/72/53/564007253.db2.gz HPPFGMYXWMVJDC-HYARGMPZSA-N 0 2 332.403 4.411 40 30 EIEBLN CC(=NNc1cccc([N+](=O)[O-])c1)c1cc(Cl)cc(Cl)c1O ZINC000005504641 564032482 /nfs/dbraw/zinc/03/24/82/564032482.db2.gz WOGXGFBMNAZTMU-CAOOACKPSA-N 0 2 340.166 4.443 40 30 EIEBLN Cc1cc(/N=C/c2cccc([N+](=O)[O-])c2O)ccc1Br ZINC000409072375 564009471 /nfs/dbraw/zinc/00/94/71/564009471.db2.gz VFYHCAFRYJMHGB-LZYBPNLTSA-N 0 2 335.157 4.122 40 30 EIEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(N3CCCCC3)cc2)c1 ZINC000016428170 563811028 /nfs/dbraw/zinc/81/10/28/563811028.db2.gz ZCECQSRPLJFOOF-UYRXBGFRSA-N 0 2 325.368 4.041 40 30 EIEBLN N#CCCC1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000014607833 564023613 /nfs/dbraw/zinc/02/36/13/564023613.db2.gz TYYKXHNCPCONBU-UHFFFAOYSA-N 0 2 346.415 4.311 40 30 EIEBLN N#CCCc1c(=O)n(-c2nc3ccccc3s2)[nH]c1-c1ccccc1 ZINC000014607833 564023614 /nfs/dbraw/zinc/02/36/14/564023614.db2.gz TYYKXHNCPCONBU-UHFFFAOYSA-N 0 2 346.415 4.311 40 30 EIEBLN CN(/N=C\c1cc(Cl)cc(Cl)c1O)c1ccccc1[N+](=O)[O-] ZINC000104220448 219362037 /nfs/dbraw/zinc/36/20/37/219362037.db2.gz CDSVEQPNYSDJKM-IUXPMGMMSA-N 0 2 340.166 4.078 40 30 EIEBLN Cc1sc(/N=C\c2cc([N+](=O)[O-])ccc2O)nc1-c1ccccc1 ZINC000016696101 563821122 /nfs/dbraw/zinc/82/11/22/563821122.db2.gz UIKRRDIPHXPAPJ-ZDLGFXPLSA-N 0 2 339.376 4.483 40 30 EIEBLN CCOc1cc(/C=N/c2cccc(Cl)c2C)cc([N+](=O)[O-])c1O ZINC000006959018 564126372 /nfs/dbraw/zinc/12/63/72/564126372.db2.gz LEQJDFDCIUUKTJ-GIJQJNRQSA-N 0 2 334.759 4.412 40 30 EIEBLN Oc1c(Cl)cc(Cl)cc1/C=N/c1nonc1-c1ccccc1 ZINC000005490369 210474913 /nfs/dbraw/zinc/47/49/13/210474913.db2.gz ZWZCHPAIIFWZSA-QGMBQPNBSA-N 0 2 334.162 4.500 40 30 EIEBLN COc1ccc(OC)c(/C=C/C(=O)c2cc(Cl)c(C)cc2O)c1 ZINC000048057020 564029909 /nfs/dbraw/zinc/02/99/09/564029909.db2.gz QLENLAFIMABLCC-GQCTYLIASA-N 0 2 332.783 4.267 40 30 EIEBLN Cc1ccc(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2O)c(O)c1 ZINC000003115515 564155220 /nfs/dbraw/zinc/15/52/20/564155220.db2.gz WUVOJFUZOALKBD-CNHKJKLMSA-N 0 2 334.759 4.335 40 30 EIEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)c3cccnc23)c1 ZINC000003122814 209966907 /nfs/dbraw/zinc/96/69/07/209966907.db2.gz SMIHUVQXPFKXJE-DJKKODMXSA-N 0 2 327.727 4.253 40 30 EIEBLN Cc1sc(N=Cc2cc([N+](=O)[O-])ccc2O)nc1-c1ccccc1 ZINC000245229318 563950329 /nfs/dbraw/zinc/95/03/29/563950329.db2.gz UIKRRDIPHXPAPJ-UHFFFAOYSA-N 0 2 339.376 4.483 40 30 EIEBLN CC1=NN(c2ccccc2)C(=O)C1C=Nc1cnc2ccccc2c1 ZINC000015974554 564024393 /nfs/dbraw/zinc/02/43/93/564024393.db2.gz KMZAQYYKGMKDNY-FYJGNVAPSA-N 0 2 328.375 4.185 40 30 EIEBLN CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc([N+](=O)[O-])c1O ZINC000006958984 564126363 /nfs/dbraw/zinc/12/63/63/564126363.db2.gz XUYWJOVQEPFPHY-GIJQJNRQSA-N 0 2 334.759 4.412 40 30 EIEBLN CC[C@@H](C)/N=C(\C)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100370484 219097376 /nfs/dbraw/zinc/09/73/76/219097376.db2.gz UCXVWNRHOYZZFK-CVZTXRPJSA-N 0 2 334.419 4.304 40 30 EIEBLN Cc1ccc(O)c(/C(CSc2nc3ccccc3s2)=N/O)c1 ZINC000005541889 525331285 /nfs/dbraw/zinc/33/12/85/525331285.db2.gz LCHKMDBXRLMJBH-QGOAFFKASA-N 0 2 330.434 4.281 40 30 EIEBLN Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)c(Br)c1 ZINC000033246226 564050111 /nfs/dbraw/zinc/05/01/11/564050111.db2.gz FZDCMMPDFGXGHN-PXNMLYILSA-N 0 2 335.157 4.122 40 30 EIEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(Cl)cc3)SC2=N)s1 ZINC000137096068 564000229 /nfs/dbraw/zinc/00/02/29/564000229.db2.gz YOVYMTKQMXOZJM-LNYDFZRASA-N 0 2 349.868 4.172 40 30 EIEBLN O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000409089162 564009717 /nfs/dbraw/zinc/00/97/17/564009717.db2.gz HMVLKOICFSAUCP-WDZFZDKYSA-N 0 2 334.158 4.044 40 30 EIEBLN Cc1cc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)ccc1Br ZINC000408904702 564007912 /nfs/dbraw/zinc/00/79/12/564007912.db2.gz NHLXDBYLCSCGRI-LZYBPNLTSA-N 0 2 335.157 4.122 40 30 EIEBLN CCc1nnc(C2=C(O)C(=Cc3ccccc3Cl)SC2=N)s1 ZINC000136340897 564034896 /nfs/dbraw/zinc/03/48/96/564034896.db2.gz XONGZHNMCBUWMT-LNYDFZRASA-N 0 2 349.868 4.172 40 30 EIEBLN Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(C)n1-c1ccccc1 ZINC000408784789 564007273 /nfs/dbraw/zinc/00/72/73/564007273.db2.gz VCDRNLMJCHJBRU-UDWIEESQSA-N 0 2 335.363 4.459 40 30 EIEBLN O=[N+]([O-])c1ccc(O)c(/N=C/c2cccn2-c2ccc(Cl)cc2)c1 ZINC000408851243 564007656 /nfs/dbraw/zinc/00/76/56/564007656.db2.gz APDZVLCEHCZCCC-YBFXNURJSA-N 0 2 341.754 4.495 40 30 EIEBLN Cc1cc(C)c(Sc2nnc(NN=Cc3ccccc3)[nH]2)c(C)c1 ZINC000020344493 524327290 /nfs/dbraw/zinc/32/72/90/524327290.db2.gz MSPXKFCMBTUKQC-YBFXNURJSA-N 0 2 337.452 4.327 40 30 EIEBLN O=C([O-])c1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000007949630 564006893 /nfs/dbraw/zinc/00/68/93/564006893.db2.gz XFWHSKTZLBZSOC-KEBDBYFISA-N 0 2 325.755 4.032 40 30 EIEBLN Cc1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c(Br)c1 ZINC000408965236 564008381 /nfs/dbraw/zinc/00/83/81/564008381.db2.gz UWAIIKOBKSDMIT-PXNMLYILSA-N 0 2 335.157 4.122 40 30 EIEBLN Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)c(Br)c1 ZINC000409107532 564010175 /nfs/dbraw/zinc/01/01/75/564010175.db2.gz RVYHADDMJRHQOK-PXNMLYILSA-N 0 2 335.157 4.122 40 30 EIEBLN CCCCC(=O)Nc1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1 ZINC000006396842 564129836 /nfs/dbraw/zinc/12/98/36/564129836.db2.gz KSUYSHALIVMOFJ-XDHOZWIPSA-N 0 2 341.367 4.180 40 30 EIEBLN