smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)C(=NNC(=N)N)c1ccccc1 ZINC000004758819 342751775 /nfs/dbraw/zinc/75/17/75/342751775.db2.gz LDMQNFAUDAKNIB-UKTHLTGXSA-N 0 3 204.233 0.463 40 30 in-vitro BCEBHN N#C[C@H](Cc1ccccc1)N1CC(N)C1 ZINC000409439249 343846990 /nfs/dbraw/zinc/84/69/90/343846990.db2.gz GIJOQRYNUHCYTB-LBPRGKRZSA-N 0 3 201.273 0.764 40 30 BCEBHN NCc1ccc(C#CCn2cccn2)nc1 ZINC000585145258 344179939 /nfs/dbraw/zinc/17/99/39/344179939.db2.gz JQJWIVFFJBSQAX-UHFFFAOYSA-N 0 3 212.256 0.789 40 30 BCEBHN C=C(C)CN(CC(=C)C)c1nc(N)nc(N)n1 ZINC000001673376 187364321 /nfs/dbraw/zinc/36/43/21/187364321.db2.gz QTHXQXOABBSLKO-UHFFFAOYSA-N 0 3 234.307 0.995 40 30 BCEBHN C#CCNCCc1ccc(S(N)(=O)=O)cc1 ZINC000006854796 355366919 /nfs/dbraw/zinc/36/69/19/355366919.db2.gz CPSHMUBFFWGLJS-UHFFFAOYSA-N 0 3 238.312 0.099 40 30 BCEBHN N=C(N)NN=Cc1nccc2ccccc21 ZINC000017419423 181322988 /nfs/dbraw/zinc/32/29/88/181322988.db2.gz SIJZXPSAFDTFAS-CHHVJCJISA-N 0 3 213.244 0.842 40 30 BCEBHN C=CCOCc1nn(C)c2c1CCNC2 ZINC000096259911 384447058 /nfs/dbraw/zinc/44/70/58/384447058.db2.gz HGGUHFDUWARIDI-UHFFFAOYSA-N 0 3 207.277 0.768 40 30 BCEBHN CN(C)C(=O)[C@@H]1CCCN(C[C@H]2CO2)C1 ZINC000242548696 388399631 /nfs/dbraw/zinc/39/96/31/388399631.db2.gz LTOJWAYLLJYTGZ-ZJUUUORDSA-N 0 3 212.293 0.185 40 30 BCEBHN CCC(=NNC(=N)N)c1ccc(O)cc1 ZINC000004917741 167819889 /nfs/dbraw/zinc/81/98/89/167819889.db2.gz CHRUDQIWDSOYRN-UKTHLTGXSA-N 0 3 206.249 0.989 40 30 BCEBHN CCOC(=O)C(C#N)NC(=O)C(C)(C)C ZINC000022130367 170244705 /nfs/dbraw/zinc/24/47/05/170244705.db2.gz GOSONDIMFIKTBB-SSDOTTSWSA-N 0 3 212.249 0.604 40 30 BCEBHN CCOC(=O)C(C#N)NC(=O)Cc1ccccc1 ZINC000001646260 170264087 /nfs/dbraw/zinc/26/40/87/170264087.db2.gz KYWHXVKBINAZLZ-NSHDSACASA-N 0 3 246.266 0.801 40 30 BCEBHN COCCNC(=N)Nc1ccc([N+](=O)[O-])cn1 ZINC000225235412 174084455 /nfs/dbraw/zinc/08/44/55/174084455.db2.gz 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219.248 0.252 40 30 BCEBHN CCOc1ccccc1C=NNC(=N)N ZINC000005598919 363397800 /nfs/dbraw/zinc/39/78/00/363397800.db2.gz SAXGMFNHXQOZTQ-NTUHNPAUSA-N 0 3 206.249 0.693 40 30 BCEBHN N=C(N)NN=C1c2ccccc2SC1=O ZINC000006345087 181323399 /nfs/dbraw/zinc/32/33/99/181323399.db2.gz VTSNHCMYDDGHQA-GHXNOFRVSA-N 0 3 220.257 0.296 40 30 BCEBHN O=c1cccc2n1C[C@H]1C[C@@H]2CN(C[C@@H]2CO2)C1 ZINC000016028197 183002852 /nfs/dbraw/zinc/00/28/52/183002852.db2.gz JVHGRPPYKMTKRC-QJPTWQEYSA-N 0 3 246.310 0.666 40 30 BCEBHN CN(C)C(=O)[C@H]1CCCN(C[C@H]2CO2)C1 ZINC000242548695 388399587 /nfs/dbraw/zinc/39/95/87/388399587.db2.gz LTOJWAYLLJYTGZ-UWVGGRQHSA-N 0 3 212.293 0.185 40 30 BCEBHN CN(Cc1cccc(C#N)c1)C(=O)CN ZINC000037807934 388574781 /nfs/dbraw/zinc/57/47/81/388574781.db2.gz QXAUIQWWHDAWON-UHFFFAOYSA-N 0 3 203.245 0.475 40 30 BCEBHN CCN(CC)C(=O)[C@H]1CCCN(C[C@H]2CO2)C1 ZINC000242723212 491121737 /nfs/dbraw/zinc/12/17/37/491121737.db2.gz YGUBCZRDZZKDSF-RYUDHWBXSA-N 0 3 240.347 0.966 40 30 BCEBHN CC1=CC2=C(C)C(=O)[C@](C)(O)[C@H](O)C2CO1 ZINC000253369415 520852653 /nfs/dbraw/zinc/85/26/53/520852653.db2.gz CGRHRRPYPFDVGZ-WCQGTBRESA-N 0 3 224.256 0.548 40 30 biogenic,in-vitro BCEBHN Cc1cc(C)nc(NC(=N)NC[C@@H]2CCCO2)n1 ZINC000013610677 346960591 /nfs/dbraw/zinc/96/05/91/346960591.db2.gz XYBKVXDRNYJIDD-JTQLQIEISA-N 0 3 249.318 0.808 40 30 BCEBHN N#CC1CCN(C(=O)[C@H]2CCCCN2)CC1 ZINC000409428309 343803262 /nfs/dbraw/zinc/80/32/62/343803262.db2.gz MLENOWFOAKPWGN-LLVKDONJSA-N 0 3 221.304 0.891 40 30 BCEBHN Cc1noc(C)c1Cn1cc(C#CCN)cn1 ZINC000585142831 343877212 /nfs/dbraw/zinc/87/72/12/343877212.db2.gz DEZZIFJWKXSUBW-UHFFFAOYSA-N 0 3 230.271 0.846 40 30 BCEBHN C#CCSc1ncc2c(n1)CCNC2 ZINC000306962722 343894795 /nfs/dbraw/zinc/89/47/95/343894795.db2.gz GKYUXBMOLDWEAA-UHFFFAOYSA-N 0 3 205.286 0.848 40 30 BCEBHN NCC#Cc1cnn(C2CCOCC2)c1 ZINC000585142741 344176351 /nfs/dbraw/zinc/17/63/51/344176351.db2.gz AKRVWBYMZGTBAE-UHFFFAOYSA-N 0 3 205.261 0.545 40 30 BCEBHN N=C(N)NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000031342766 181322888 /nfs/dbraw/zinc/32/28/88/181322888.db2.gz YQHGSFFPDDIVIK-WZUFQYTHSA-N 0 3 207.193 0.202 40 30 BCEBHN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COC ZINC000008300765 372545033 /nfs/dbraw/zinc/54/50/33/372545033.db2.gz XRKLDXBWZOEAOM-SDDRHHMPSA-N 0 3 236.315 0.093 40 30 biogenic,in-vitro BCEBHN COc1cc(C=NNC2=NCCCN2)ccc1O ZINC000104313174 384822152 /nfs/dbraw/zinc/82/21/52/384822152.db2.gz COCGAXSJUULIDQ-NVNXTCNLSA-N 0 3 248.286 0.674 40 30 BCEBHN O=C([C@@H]1CCCN(C[C@H]2CO2)C1)N1CCCC1 ZINC000242722834 388400716 /nfs/dbraw/zinc/40/07/16/388400716.db2.gz XWPLFLQCOWOYEH-NEPJUHHUSA-N 0 3 238.331 0.720 40 30 BCEBHN C=CCN1CC[C@H]2O[C@H](C(=O)N(C)C)CC[C@H]21 ZINC000096065316 166358401 /nfs/dbraw/zinc/35/84/01/166358401.db2.gz BCLKIZCLMMHHMP-UTUOFQBUSA-N 0 3 238.331 0.883 40 30 BCEBHN COc1ccc(C=NNC(=N)N)cc1OC ZINC000033342882 175049853 /nfs/dbraw/zinc/04/98/53/175049853.db2.gz DXGFSVGRWOIULD-MLPAPPSSSA-N 0 3 222.248 0.521 40 30 BCEBHN COc1cccc(C=NNC(=N)N)c1OC ZINC000031647677 175241778 /nfs/dbraw/zinc/24/17/78/175241778.db2.gz MBBVCAXPOIMXDG-MLPAPPSSSA-N 0 3 222.248 0.521 40 30 BCEBHN Cc1cc(N2CCNCC2)ncc1C#N ZINC000072223569 259321474 /nfs/dbraw/zinc/32/14/74/259321474.db2.gz OAOAHFDAFKFCIL-UHFFFAOYSA-N 0 3 202.261 0.671 40 30 BCEBHN Nc1ccccc1NNc1cc(=O)[nH][nH]1 ZINC000016450209 342911045 /nfs/dbraw/zinc/91/10/45/342911045.db2.gz LMEAKQSJKSSTOA-UHFFFAOYSA-N 0 3 205.221 0.019 40 30 BCEBHN C#CCn1ccn2nc(C3CC3)c(C(=N)N)c12 ZINC000409437597 343841329 /nfs/dbraw/zinc/84/13/29/343841329.db2.gz HOAGGDFFMVKUCK-UHFFFAOYSA-N 0 3 227.271 0.930 40 30 BCEBHN C#CCn1nc2c(c1CN)CSCC2 ZINC000409439171 343846449 /nfs/dbraw/zinc/84/64/49/343846449.db2.gz OCEHRBKRLIZZEA-UHFFFAOYSA-N 0 3 207.302 0.764 40 30 BCEBHN N#C[C@@H](Cc1ccccc1)N1CC(N)C1 ZINC000409439247 343846833 /nfs/dbraw/zinc/84/68/33/343846833.db2.gz GIJOQRYNUHCYTB-GFCCVEGCSA-N 0 3 201.273 0.764 40 30 BCEBHN NCC#Cc1nccc(C(F)(F)F)n1 ZINC000585145014 343880331 /nfs/dbraw/zinc/88/03/31/343880331.db2.gz SOCJPRSISBRCKO-UHFFFAOYSA-N 0 3 201.151 0.806 40 30 BCEBHN C(#Cc1ncnc2[n-]cnc21)Cn1cc[nH+]c1 ZINC000585145478 343880978 /nfs/dbraw/zinc/88/09/78/343880978.db2.gz WWMWLZHEBOZNGL-UHFFFAOYSA-N 0 3 224.227 0.601 40 30 BCEBHN CCN(Cc1ccc(C#N)cc1)C(=O)CN ZINC000079420509 370656943 /nfs/dbraw/zinc/65/69/43/370656943.db2.gz OKTUHYLPPGLNPK-UHFFFAOYSA-N 0 3 217.272 0.865 40 30 BCEBHN CCN(Cc1cccc(C#N)c1)C(=O)CN ZINC000079420834 370657193 /nfs/dbraw/zinc/65/71/93/370657193.db2.gz QFHQZASOKNIUEG-UHFFFAOYSA-N 0 3 217.272 0.865 40 30 BCEBHN COc1cc(C=NNC(=N)N)ccc1O ZINC000005639610 349037426 /nfs/dbraw/zinc/03/74/26/349037426.db2.gz AUWLLDNHXWTMLF-LFYBBSHMSA-N 0 3 208.221 0.008 40 30 BCEBHN N=C(N)NN=Cc1ccnc2ccccc12 ZINC000031793890 181322634 /nfs/dbraw/zinc/32/26/34/181322634.db2.gz JNKWYJCBUQSJBN-CHHVJCJISA-N 0 3 213.244 0.842 40 30 BCEBHN Cc1c(C)[n+]([O-])c2cc(C=[N+](C)[O-])ccc2[n+]1[O-] ZINC000104200967 384809547 /nfs/dbraw/zinc/80/95/47/384809547.db2.gz OFDGAQVXRLOAGJ-NTUHNPAUSA-N 0 3 247.254 0.282 40 30 BCEBHN CSC(=S)NN=CC(C)=NNC(=N)N ZINC000104191973 384810491 /nfs/dbraw/zinc/81/04/91/384810491.db2.gz IMGRRXYLKYLXEB-INWPEIIHSA-N 0 3 232.338 0.069 40 30 BCEBHN C[C@@H]1CN(c2ccc(C#N)cn2)CCN1 ZINC000052783321 132362443 /nfs/dbraw/zinc/36/24/43/132362443.db2.gz USAKGOYBWIQOPV-SECBINFHSA-N 0 3 202.261 0.751 40 30 BCEBHN CCNC(=S)NN=C1CCN(C)CC1 ZINC000056645527 170106563 /nfs/dbraw/zinc/10/65/63/170106563.db2.gz VNGIQLRDKZPGNT-UHFFFAOYSA-N 0 3 214.338 0.552 40 30 BCEBHN CCOC(=O)C(C#N)NC(=O)c1ccccn1 ZINC000033373368 170263965 /nfs/dbraw/zinc/26/39/65/170263965.db2.gz BCVMMTUHDSYNGO-VIFPVBQESA-N 0 3 233.227 0.267 40 30 BCEBHN CNC(=S)NN=C1CCN(C)CC1 ZINC000056635627 173315775 /nfs/dbraw/zinc/31/57/75/173315775.db2.gz AMOOZQJWRDYUNK-UHFFFAOYSA-N 0 3 200.311 0.162 40 30 BCEBHN COC(=O)c1cc(N2CCNCC2)ccc1C#N ZINC000169805457 536512580 /nfs/dbraw/zinc/51/25/80/536512580.db2.gz YCNPPTXFCAGDKY-UHFFFAOYSA-N 0 3 245.282 0.754 40 30 BCEBHN Cc1cc(/C=N/O)cnc1N1CCNCC1 ZINC000072222524 259319980 /nfs/dbraw/zinc/31/99/80/259319980.db2.gz USGRWHHFDWRBSB-RIYZIHGNSA-N 0 3 220.276 0.608 40 30 BCEBHN CC(C)C12CN3CC(CN(C1)CC3)/C2=N/N ZINC000022917378 342837631 /nfs/dbraw/zinc/83/76/31/342837631.db2.gz VXDQGLMYXKKNBL-KAMYIIQDSA-N 0 3 222.336 0.205 40 30 BCEBHN CC(=NNC(=N)N)c1cnc2ccccc2n1 ZINC000016136763 342906937 /nfs/dbraw/zinc/90/69/37/342906937.db2.gz IPIOWYWRGKIEQN-FRKPEAEDSA-N 0 3 228.259 0.627 40 30 BCEBHN NCc1ccc(C#CCN2CCCC2=O)nc1 ZINC000585145332 344180338 /nfs/dbraw/zinc/18/03/38/344180338.db2.gz NXZPOLUADJQOPQ-UHFFFAOYSA-N 0 3 229.283 0.514 40 30 BCEBHN CC(=O)Nc1ccc(C=NNC(=N)N)cc1 ZINC000031647607 187938290 /nfs/dbraw/zinc/93/82/90/187938290.db2.gz XQMLIGODZVLSJZ-MLPAPPSSSA-N 0 3 219.248 0.462 40 30 BCEBHN C#CCN1CCC(C(=O)NC2CC2)CC1 ZINC000055914792 188048193 /nfs/dbraw/zinc/04/81/93/188048193.db2.gz ZPIZDVPYOANPNN-UHFFFAOYSA-N 0 3 206.289 0.610 40 30 BCEBHN N=C(Nc1ccc([N+](=O)[O-])cn1)NC1CC1 ZINC000225233323 181179689 /nfs/dbraw/zinc/17/96/89/181179689.db2.gz MFXZHYKKNYQYJC-UHFFFAOYSA-N 0 3 221.220 0.879 40 30 BCEBHN N=C(N)N=NCC(Cl)(Cl)Cl ZINC000008622347 181187890 /nfs/dbraw/zinc/18/78/90/181187890.db2.gz AJJMWEUYKUTSRX-OQYWKCLKSA-N 0 3 203.460 0.825 40 30 BCEBHN N=C(N)NN=Cc1c(Cl)nc2n1CCS2 ZINC000031861607 181323212 /nfs/dbraw/zinc/32/32/12/181323212.db2.gz FJHASOKORXRLTI-JYOAFUTRSA-N 0 3 244.711 0.250 40 30 BCEBHN O/N=C/c1ccc(N2CCNCC2)nc1 ZINC000072225502 259533267 /nfs/dbraw/zinc/53/32/67/259533267.db2.gz UBNOPNJHTUUTKG-MDWZMJQESA-N 0 3 206.249 0.299 40 30 BCEBHN C[C@H](N)C(=O)N(C)Cc1ccc(C#N)cc1 ZINC000037808403 367872768 /nfs/dbraw/zinc/87/27/68/367872768.db2.gz FOWREOFXBMNOJC-VIFPVBQESA-N 0 3 217.272 0.864 40 30 BCEBHN c1cn([C@H]2CCCN(C[C@@H]3CO3)C2)cn1 ZINC000096510520 385250011 /nfs/dbraw/zinc/25/00/11/385250011.db2.gz RATGRHCNHVZZBP-WDEREUQCSA-N 0 3 207.277 0.919 40 30 BCEBHN CN(Cc1ccc(C#N)cc1)C(=O)CN ZINC000037808390 388574204 /nfs/dbraw/zinc/57/42/04/388574204.db2.gz FVCXJXXKPSXNFX-UHFFFAOYSA-N 0 3 203.245 0.475 40 30 BCEBHN N#Cc1nc2ccccc2nc1N1CCNCC1 ZINC000013832920 132322300 /nfs/dbraw/zinc/32/23/00/132322300.db2.gz HZZLBNJRGZEWMQ-UHFFFAOYSA-N 0 3 239.282 0.911 40 30 BCEBHN N#Cc1cc(N)ccc1N1CCNCC1 ZINC000050607448 132359533 /nfs/dbraw/zinc/35/95/33/132359533.db2.gz QUCGIBACMCXRNB-UHFFFAOYSA-N 0 3 202.261 0.550 40 30 BCEBHN CCOC(=O)C(C#N)NC(=O)c1cccnc1 ZINC000033373365 170244414 /nfs/dbraw/zinc/24/44/14/170244414.db2.gz HLOXKLMFYHZFAL-SECBINFHSA-N 0 3 233.227 0.267 40 30 BCEBHN CCOC(=O)C(C#N)NC(=O)Cc1ccccc1 ZINC000002048700 170244776 /nfs/dbraw/zinc/24/47/76/170244776.db2.gz KYWHXVKBINAZLZ-LLVKDONJSA-N 0 3 246.266 0.801 40 30 BCEBHN CN1CCCN(c2ncc(C#N)cn2)CC1 ZINC000096511740 173018696 /nfs/dbraw/zinc/01/86/96/173018696.db2.gz UDJGOLOGUCWZMA-UHFFFAOYSA-N 0 3 217.276 0.490 40 30 BCEBHN N=C(N)NN=Cc1cnc(N2CCCCC2)nc1 ZINC000255189993 526817581 /nfs/dbraw/zinc/81/75/81/526817581.db2.gz UHFGMEORTHTYLN-LZYBPNLTSA-N 0 3 247.306 0.284 40 30 BCEBHN COc1cc(C=NNC2=NCCCN2)ccc1O ZINC000003592912 342735096 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