smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(-c2ccccc2)nc(NN=Cc2ccc(O)cc2)[n-]1 ZINC000083331321 185222211 /nfs/dbraw/zinc/22/22/11/185222211.db2.gz CAVHCSSOHJNBNR-WQRHYEAKSA-N -1 1 306.325 2.589 10 30 DFEEMM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H]2CCCC[C@H]2C)cc1 ZINC000005929617 181297120 /nfs/dbraw/zinc/29/71/20/181297120.db2.gz XGYFBEKHPZUCQK-TZMCWYRMSA-N -1 1 310.419 2.766 10 30 DFEEMM Cc1ccc(S(=O)(=O)N=C([O-])N[C@@H]2CCCC[C@H]2C)cc1 ZINC000005929617 181297121 /nfs/dbraw/zinc/29/71/21/181297121.db2.gz XGYFBEKHPZUCQK-TZMCWYRMSA-N -1 1 310.419 2.766 10 30 DFEEMM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H]2CCC[C@H](C)C2)cc1 ZINC000005929621 181297381 /nfs/dbraw/zinc/29/73/81/181297381.db2.gz NSLVHBFTWIPGOD-QWHCGFSZSA-N -1 1 310.419 2.766 10 30 DFEEMM Cc1ccc(S(=O)(=O)N=C([O-])N[C@@H]2CCC[C@H](C)C2)cc1 ZINC000005929621 181297384 /nfs/dbraw/zinc/29/73/84/181297384.db2.gz NSLVHBFTWIPGOD-QWHCGFSZSA-N -1 1 310.419 2.766 10 30 DFEEMM CCOC(=O)C(Br)=N[N-]c1ccc(F)cc1F ZINC000016158827 182036098 /nfs/dbraw/zinc/03/60/98/182036098.db2.gz DMRIDXGDMAOOMY-OQLLNIDSSA-N -1 1 307.094 2.648 10 30 DFEEMM COc1cc(-c2[nH]c(=S)[n-]c(=O)c2C#N)ccc1OC(C)C ZINC000019651567 182134515 /nfs/dbraw/zinc/13/45/15/182134515.db2.gz CBSTUFNSJNLREF-UHFFFAOYSA-N -1 1 317.370 2.767 10 30 DFEEMM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H]2CCCC[C@@H]2C)cc1 ZINC000005929613 181296964 /nfs/dbraw/zinc/29/69/64/181296964.db2.gz XGYFBEKHPZUCQK-GXTWGEPZSA-N -1 1 310.419 2.766 10 30 DFEEMM Cc1ccc(S(=O)(=O)N=C([O-])N[C@@H]2CCCC[C@@H]2C)cc1 ZINC000005929613 181296965 /nfs/dbraw/zinc/29/69/65/181296965.db2.gz XGYFBEKHPZUCQK-GXTWGEPZSA-N -1 1 310.419 2.766 10 30 DFEEMM COC(=O)CCC/C(=N/[O-])c1ccc(Br)cc1 ZINC000504619616 257142894 /nfs/dbraw/zinc/14/28/94/257142894.db2.gz PEHBOZLIIUCWMP-KAMYIIQDSA-N -1 1 300.152 2.971 10 30 DFEEMM O=c1c(C=N[O-])c(SCc2ccccc2)nc2ccccn12 ZINC000254692683 427223214 /nfs/dbraw/zinc/22/32/14/427223214.db2.gz VHWJOKYPUMKXND-UHFFFAOYSA-N -1 1 311.366 2.795 10 30 DFEEMM CCCCCCCSC(=S)[N-]C[C@H]1CCS(=O)(=O)C1 ZINC000059568503 399110954 /nfs/dbraw/zinc/11/09/54/399110954.db2.gz FGKTXSYDSZAPDT-GFCCVEGCSA-N -1 1 323.549 2.999 10 30 DFEEMM N#CCOc1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1 ZINC000018895480 182102758 /nfs/dbraw/zinc/10/27/58/182102758.db2.gz MYQDJNFEVXDUKF-UHFFFAOYSA-N -1 1 306.318 2.529 10 30 DFEEMM N#Cc1ccc(CS(=O)(=O)[N-]c2ccc(Cl)cn2)cc1 ZINC000020361696 182211791 /nfs/dbraw/zinc/21/17/91/182211791.db2.gz GFFMINXCHVQQTP-UHFFFAOYSA-N -1 1 307.762 2.549 10 30 DFEEMM N#C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1ccccc1 ZINC000040216600 183046158 /nfs/dbraw/zinc/04/61/58/183046158.db2.gz GRVSKRDGIGSMGQ-SNVBAGLBSA-N -1 1 312.803 2.945 10 30 DFEEMM CCOC(=O)C(Br)=N[N-]c1ccc(F)cc1F ZINC000255003875 427233809 /nfs/dbraw/zinc/23/38/09/427233809.db2.gz DMRIDXGDMAOOMY-UHFFFAOYSA-N -1 1 307.094 2.648 10 30 DFEEMM CCOC(=O)Cc1cc(C#N)c(SC(F)(F)F)cc1[O-] ZINC000575392363 430081442 /nfs/dbraw/zinc/08/14/42/430081442.db2.gz WCEKWKPVXUYLKY-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H]2CCC[C@@H](C)C2)cc1 ZINC000005929643 181297291 /nfs/dbraw/zinc/29/72/91/181297291.db2.gz NSLVHBFTWIPGOD-OLZOCXBDSA-N -1 1 310.419 2.766 10 30 DFEEMM Cc1ccc(S(=O)(=O)N=C([O-])N[C@H]2CCC[C@@H](C)C2)cc1 ZINC000005929643 181297293 /nfs/dbraw/zinc/29/72/93/181297293.db2.gz NSLVHBFTWIPGOD-OLZOCXBDSA-N -1 1 310.419 2.766 10 30 DFEEMM COc1ccc2[n-]cc(C(=O)Nc3ccc(C#N)cc3)c(=O)c2c1 ZINC000039962787 183024877 /nfs/dbraw/zinc/02/48/77/183024877.db2.gz QMXBJMATTKTLQD-UHFFFAOYSA-N -1 1 319.320 2.661 10 30 DFEEMM N#C[C@H]([N-]S(=O)(=O)c1ccccc1Cl)c1ccccc1 ZINC000040216615 183046088 /nfs/dbraw/zinc/04/60/88/183046088.db2.gz HSHMCJZIYACPLF-ZDUSSCGKSA-N -1 1 306.774 2.883 10 30 DFEEMM C/C(=N\N(C(N)=S)C(C)(C)C)c1cc(F)cc(F)c1[O-] ZINC000215933656 426555534 /nfs/dbraw/zinc/55/55/34/426555534.db2.gz VFPFQDRBQJWTJN-REZTVBANSA-N -1 1 301.362 2.739 10 30 DFEEMM CCOC(=O)Cc1cc([O-])c(C#N)c(SC(F)(F)F)c1 ZINC000575392371 430081574 /nfs/dbraw/zinc/08/15/74/430081574.db2.gz WKPWYZMMLUKIHD-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM Cc1cc([O-])c(C(=O)C=Cc2cccc(C(F)(F)F)c2)c(=O)o1 ZINC000105639415 194117108 /nfs/dbraw/zinc/11/71/08/194117108.db2.gz KVAASMIHSKWFIU-GEXIGZQTSA-N -1 1 324.254 2.934 10 30 DFEEMM CCOC(=O)C(Br)=N[N-]c1ccc(F)cc1F ZINC000000160902 425540534 /nfs/dbraw/zinc/54/05/34/425540534.db2.gz DMRIDXGDMAOOMY-DHDCSXOGSA-N -1 1 307.094 2.648 10 30 DFEEMM CCOC(=O)Cc1cc(C#N)cc([O-])c1SC(F)(F)F ZINC000575392366 430081064 /nfs/dbraw/zinc/08/10/64/430081064.db2.gz WEJYXKYOZHIKTB-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM CCOC(=O)Cc1ccc([O-])c(C#N)c1SC(F)(F)F ZINC000575392296 430081799 /nfs/dbraw/zinc/08/17/99/430081799.db2.gz RRCJBVRLAHAMMW-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM O=c1cc(-c2ccccc2)nc(NN=Cc2cccc(O)c2)[n-]1 ZINC000083331671 185222074 /nfs/dbraw/zinc/22/20/74/185222074.db2.gz FRBXVZZWXNBJNO-WQRHYEAKSA-N -1 1 306.325 2.589 10 30 DFEEMM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H]2CCC[C@@H](C)C2)cc1 ZINC000005929625 181297335 /nfs/dbraw/zinc/29/73/35/181297335.db2.gz NSLVHBFTWIPGOD-CHWSQXEVSA-N -1 1 310.419 2.766 10 30 DFEEMM Cc1ccc(S(=O)(=O)N=C([O-])N[C@@H]2CCC[C@@H](C)C2)cc1 ZINC000005929625 181297338 /nfs/dbraw/zinc/29/73/38/181297338.db2.gz NSLVHBFTWIPGOD-CHWSQXEVSA-N -1 1 310.419 2.766 10 30 DFEEMM CCOC(=O)Cc1ccc(C#N)c(SC(F)(F)F)c1[O-] ZINC000575391546 430081880 /nfs/dbraw/zinc/08/18/80/430081880.db2.gz ACIBZEPFCMKGBY-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H]2CCCC[C@@H]2C)cc1 ZINC000005929632 181297251 /nfs/dbraw/zinc/29/72/51/181297251.db2.gz XGYFBEKHPZUCQK-JSGCOSHPSA-N -1 1 310.419 2.766 10 30 DFEEMM Cc1ccc(S(=O)(=O)N=C([O-])N[C@H]2CCCC[C@@H]2C)cc1 ZINC000005929632 181297253 /nfs/dbraw/zinc/29/72/53/181297253.db2.gz XGYFBEKHPZUCQK-JSGCOSHPSA-N -1 1 310.419 2.766 10 30 DFEEMM CCCCOc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1 ZINC000033391812 520855660 /nfs/dbraw/zinc/85/56/60/520855660.db2.gz KGRHXIRDKFWPCF-BOPFTXTBSA-N -1 1 300.362 2.703 10 30 DFEEMM C=CCn1c(COc2ccc([N+](=O)[O-])c(C)c2)n[n-]c1=S ZINC000064872464 184305424 /nfs/dbraw/zinc/30/54/24/184305424.db2.gz ACENAWRISPOTBS-UHFFFAOYSA-N -1 1 306.347 2.922 10 30 DFEEMM CCOC(=O)Cc1c([O-])cc(C#N)cc1SC(F)(F)F ZINC000575392038 430081706 /nfs/dbraw/zinc/08/17/06/430081706.db2.gz MRVAXSFRETYUCD-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM CCOC(=O)Cc1c([O-])c(C#N)ccc1SC(F)(F)F ZINC000575392349 430082040 /nfs/dbraw/zinc/08/20/40/430082040.db2.gz UTLSFBCQCDOZIA-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM O=C([O-])c1ccc(C=Nn2c(=S)[nH]nc2-c2ccco2)cc1 ZINC000033325793 182704406 /nfs/dbraw/zinc/70/44/06/182704406.db2.gz SLBSDFMMESYBCJ-NVNXTCNLSA-N -1 1 314.326 2.781 10 30 DFEEMM COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000337715 425553935 /nfs/dbraw/zinc/55/39/35/425553935.db2.gz CVYAATGPNZIRSG-UHFFFAOYSA-N -1 1 320.370 2.718 10 30 DFEEMM COc1ccc(NC([O-])=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000337715 425553936 /nfs/dbraw/zinc/55/39/36/425553936.db2.gz CVYAATGPNZIRSG-UHFFFAOYSA-N -1 1 320.370 2.718 10 30 DFEEMM CCOC(=O)Cc1ccc(SC(F)(F)F)c(C#N)c1[O-] ZINC000575392056 430081808 /nfs/dbraw/zinc/08/18/08/430081808.db2.gz NMKKYRQLLDYIRK-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM CCOC(=O)Cc1cc([O-])c(SC(F)(F)F)c(C#N)c1 ZINC000575391685 430081851 /nfs/dbraw/zinc/08/18/51/430081851.db2.gz FFORZMHJOXRYIP-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM N#C[C@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1ccccc1 ZINC000040216602 183046050 /nfs/dbraw/zinc/04/60/50/183046050.db2.gz GRVSKRDGIGSMGQ-JTQLQIEISA-N -1 1 312.803 2.945 10 30 DFEEMM CCOC(=O)Cc1c([O-])cc(SC(F)(F)F)cc1C#N ZINC000575392001 430081293 /nfs/dbraw/zinc/08/12/93/430081293.db2.gz KLZHGOMRHNTVBF-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM N#Cc1ccc(C[N@@H+]2Cc3cc(F)ccc3C[C@@H]2C(=O)[O-])cc1 ZINC000008698986 425672609 /nfs/dbraw/zinc/67/26/09/425672609.db2.gz KHIKBXPTHGXKLX-QGZVFWFLSA-N -1 1 310.328 2.709 10 30 DFEEMM N#Cc1ccc(CN2Cc3cc(F)ccc3C[C@@H]2C(=O)[O-])cc1 ZINC000008698986 425672613 /nfs/dbraw/zinc/67/26/13/425672613.db2.gz KHIKBXPTHGXKLX-QGZVFWFLSA-N -1 1 310.328 2.709 10 30 DFEEMM CCOC(=O)Cc1cc(SC(F)(F)F)c([O-])cc1C#N ZINC000575392146 430081223 /nfs/dbraw/zinc/08/12/23/430081223.db2.gz NRZNTNYCCMXHET-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM CCOC(=O)Cc1cc([O-])c(C#N)cc1SC(F)(F)F ZINC000575392400 430082030 /nfs/dbraw/zinc/08/20/30/430082030.db2.gz YNCQVMKNPYLTTQ-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM CCOC(=O)Cc1cc([O-])cc(SC(F)(F)F)c1C#N ZINC000575391983 430081905 /nfs/dbraw/zinc/08/19/05/430081905.db2.gz JLIMCVDKOFNBPG-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM N#Cc1ccccc1CS(=O)(=O)[N-]c1ccc(Cl)cn1 ZINC000020360616 182211175 /nfs/dbraw/zinc/21/11/75/182211175.db2.gz UGBDZDFKFSBDBT-UHFFFAOYSA-N -1 1 307.762 2.549 10 30 DFEEMM CCCc1cc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)n[nH]1 ZINC000228376129 146009588 /nfs/dbraw/zinc/00/95/88/146009588.db2.gz DYPYGONUSBEFHF-UHFFFAOYSA-N -1 1 324.793 2.688 10 30 DFEEMM CCOC(=O)Cc1ccc([O-])c(SC(F)(F)F)c1C#N ZINC000575391691 430080859 /nfs/dbraw/zinc/08/08/59/430080859.db2.gz FVMUNCIKYVVAKN-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM C=CCc1cc(C=C2SC(=O)[N-]C2=O)cc(OCC)c1O ZINC000033340232 182706019 /nfs/dbraw/zinc/70/60/19/182706019.db2.gz PNRONTUYZPWIJW-WQLSENKSSA-N -1 1 305.355 2.843 10 30 DFEEMM Cn1cnc2c1nc(C#N)nc2-c1ccc([O-])c(C(F)(F)F)c1 ZINC000584645475 337380314 /nfs/dbraw/zinc/38/03/14/337380314.db2.gz PBFXZAOJZLOJMG-UHFFFAOYSA-N -1 1 319.246 2.626 10 30 DFEEMM O=c1cc(-c2ccccc2)nc(NN=Cc2ccccc2O)[n-]1 ZINC000083329830 185222066 /nfs/dbraw/zinc/22/20/66/185222066.db2.gz FUMBBDAZVPHOAM-WQRHYEAKSA-N -1 1 306.325 2.589 10 30 DFEEMM N#Cc1ccccc1CS(=O)(=O)[N-]c1cc(F)cc(F)c1 ZINC000020015913 182178560 /nfs/dbraw/zinc/17/85/60/182178560.db2.gz VPSJUPQBVMIFRV-UHFFFAOYSA-N -1 1 308.309 2.778 10 30 DFEEMM CCOC1=CC(=O)c2c([O-])c(Cl)c(Cl)c(O)c2C1=O ZINC000196244112 426543125 /nfs/dbraw/zinc/54/31/25/426543125.db2.gz ICKILDOKMCKCIG-UHFFFAOYSA-N -1 1 303.097 2.704 10 30 DFEEMM CCOC(=O)Cc1cc(SC(F)(F)F)cc([O-])c1C#N ZINC000575392407 430080916 /nfs/dbraw/zinc/08/09/16/430080916.db2.gz ZBTHCSZSKDTWCZ-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM CCOC(=O)Cc1c([O-])ccc(SC(F)(F)F)c1C#N ZINC000575391722 430081327 /nfs/dbraw/zinc/08/13/27/430081327.db2.gz HHEOYPOGPRRQPN-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM CCOC(=O)Cc1c([O-])ccc(C#N)c1SC(F)(F)F ZINC000575392412 430081766 /nfs/dbraw/zinc/08/17/66/430081766.db2.gz ZMBTYXMSGWYZDB-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM N#Cc1ccc(CN2Cc3cc(F)ccc3C[C@H]2C(=O)[O-])cc1 ZINC000016082858 283143682 /nfs/dbraw/zinc/14/36/82/283143682.db2.gz KHIKBXPTHGXKLX-KRWDZBQOSA-N -1 1 310.328 2.709 10 30 DFEEMM CCCCCCCSC(=S)[N-]C[C@@H]1CCS(=O)(=O)C1 ZINC000059568502 399110996 /nfs/dbraw/zinc/11/09/96/399110996.db2.gz FGKTXSYDSZAPDT-LBPRGKRZSA-N -1 1 323.549 2.999 10 30 DFEEMM O=C1c2ccc([O-])cc2O/C1=C/c1ccc(-n2ccnc2)nc1 ZINC000606443961 399071683 /nfs/dbraw/zinc/07/16/83/399071683.db2.gz PPEFDWYNUMYEHX-VIZOYTHASA-N -1 1 305.293 2.589 10 30 DFEEMM CCOC(=O)Cc1cc([O-])cc(C#N)c1SC(F)(F)F ZINC000575392006 430081246 /nfs/dbraw/zinc/08/12/46/430081246.db2.gz KSFDTHMKPBLRDE-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H]2CCCC[C@H]2C)cc1 ZINC000005929635 181297363 /nfs/dbraw/zinc/29/73/63/181297363.db2.gz XGYFBEKHPZUCQK-OCCSQVGLSA-N -1 1 310.419 2.766 10 30 DFEEMM Cc1ccc(S(=O)(=O)N=C([O-])N[C@H]2CCCC[C@H]2C)cc1 ZINC000005929635 181297364 /nfs/dbraw/zinc/29/73/64/181297364.db2.gz XGYFBEKHPZUCQK-OCCSQVGLSA-N -1 1 310.419 2.766 10 30 DFEEMM CC(=NNc1nc(C)cc(=O)[n-]1)c1ccc(-n2ccnc2)cc1 ZINC000606346845 399056548 /nfs/dbraw/zinc/05/65/48/399056548.db2.gz DWXJFTVULDJDOS-UHFFFAOYSA-N -1 1 308.345 2.512 10 30 DFEEMM COc1cccc2c1[n-]cc(C(=O)Nc1ccc(C#N)cc1)c2=O ZINC000039962877 183024814 /nfs/dbraw/zinc/02/48/14/183024814.db2.gz HDUKJYGERAOSQU-UHFFFAOYSA-N -1 1 319.320 2.661 10 30 DFEEMM CCn1nc(C)c(CN=Nc2ccc(C(=O)[O-])cc2OC)c1C ZINC000606442294 399071696 /nfs/dbraw/zinc/07/16/96/399071696.db2.gz YJHZTPGRSCNFND-UHFFFAOYSA-N -1 1 316.361 2.673 10 30 DFEEMM N#C[C@@H](C(=O)[O-])C1CN(C(c2ccccc2)c2ccccc2)C1 ZINC000091361785 193046179 /nfs/dbraw/zinc/04/61/79/193046179.db2.gz YMOXIRBSVBYMRD-QGZVFWFLSA-N -1 1 306.365 2.932 10 30 DFEEMM CC(=NNc1nc(C)cc(=O)[n-]1)c1ccc(OC(F)F)cc1 ZINC000606346883 399055481 /nfs/dbraw/zinc/05/54/81/399055481.db2.gz SNXRTFYGYRHRGN-UHFFFAOYSA-N -1 1 308.288 2.928 10 30 DFEEMM N#Cc1ccccc1NC(=O)c1cnc2c(F)cccc2c1[O-] ZINC000041055667 183160181 /nfs/dbraw/zinc/16/01/81/183160181.db2.gz NZSRSILERNQXGC-UHFFFAOYSA-N -1 1 307.284 2.791 10 30 DFEEMM Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H]2CCC[C@H](C)C2)cc1 ZINC000005929639 181297094 /nfs/dbraw/zinc/29/70/94/181297094.db2.gz NSLVHBFTWIPGOD-STQMWFEESA-N -1 1 310.419 2.766 10 30 DFEEMM Cc1ccc(S(=O)(=O)N=C([O-])N[C@H]2CCC[C@H](C)C2)cc1 ZINC000005929639 181297096 /nfs/dbraw/zinc/29/70/96/181297096.db2.gz NSLVHBFTWIPGOD-STQMWFEESA-N -1 1 310.419 2.766 10 30 DFEEMM N#C[C@H](C(=O)[O-])C1CN(C(c2ccccc2)c2ccccc2)C1 ZINC000091361787 193045664 /nfs/dbraw/zinc/04/56/64/193045664.db2.gz YMOXIRBSVBYMRD-KRWDZBQOSA-N -1 1 306.365 2.932 10 30 DFEEMM N#C[C@@H]([N-]S(=O)(=O)c1ccccc1Cl)c1ccccc1 ZINC000040216613 183046287 /nfs/dbraw/zinc/04/62/87/183046287.db2.gz HSHMCJZIYACPLF-CYBMUJFWSA-N -1 1 306.774 2.883 10 30 DFEEMM C=CCn1c(COc2ccc([N+](=O)[O-])cc2C)n[n-]c1=S ZINC000064872452 184305242 /nfs/dbraw/zinc/30/52/42/184305242.db2.gz ZYROKCAXCLIPLM-UHFFFAOYSA-N -1 1 306.347 2.922 10 30 DFEEMM CCOC(=O)Cc1cc(SC(F)(F)F)c(C#N)cc1[O-] ZINC000575392010 430081040 /nfs/dbraw/zinc/08/10/40/430081040.db2.gz KZBUOGNMMKBIHO-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM Cc1cc(C#N)ccc1C1C=NN(c2ccc(C(=O)[O-])cn2)C1=O ZINC000584646003 430477349 /nfs/dbraw/zinc/47/73/49/430477349.db2.gz JIVYBTARCYNEKS-UHFFFAOYSA-N -1 1 320.308 2.518 10 30 DFEEMM CC(=NNc1n[n-]c(=S)[nH]1)c1ccc(Br)cc1 ZINC000005889410 181293530 /nfs/dbraw/zinc/29/35/30/181293530.db2.gz PJCPVBDWGZEGRL-MLPAPPSSSA-N -1 1 312.196 2.692 10 30 DFEEMM COc1ccccc1[N-]S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000020552819 182230702 /nfs/dbraw/zinc/23/07/02/182230702.db2.gz CYBPKGRUPQEPAF-UHFFFAOYSA-N -1 1 302.355 2.509 10 30 DFEEMM CCOC(=O)Cc1c(C#N)c([O-])ccc1SC(F)(F)F ZINC000575391656 430081016 /nfs/dbraw/zinc/08/10/16/430081016.db2.gz BYLCLJOXWNAGAY-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM CCOC(=O)Cc1cc(C#N)c([O-])cc1SC(F)(F)F ZINC000575391697 430081271 /nfs/dbraw/zinc/08/12/71/430081271.db2.gz GKZOHPLVGCAVOR-UHFFFAOYSA-N -1 1 305.277 2.981 10 30 DFEEMM