smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2c(cc1/C=C1/NC(=O)NC1=O)C(C)=CC(C)(C)N2C ZINC000208450043 292001122 /nfs/dbraw/zinc/00/11/22/292001122.db2.gz FCEDIIBGGZADBC-RIYZIHGNSA-N 0 1 311.385 2.807 40 10 DFCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1cccs1 ZINC000001307356 425578309 /nfs/dbraw/zinc/57/83/09/425578309.db2.gz MCGWRRXJWLTQRH-YRNVUSSQSA-N 0 1 302.311 2.843 40 10 DFCBMN O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C\C=C\c1ccccc1 ZINC000409204482 257220988 /nfs/dbraw/zinc/22/09/88/257220988.db2.gz HAZVJWGOEXGZJT-LLRUOWDYSA-N 0 1 310.353 2.647 40 10 DFCBMN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccs1 ZINC000000296621 425551475 /nfs/dbraw/zinc/55/14/75/425551475.db2.gz BEBZEVAICMWHJN-WQLSENKSSA-N 0 1 304.758 2.863 40 10 DFCBMN CCn1cncc1CN1CCCN(c2ccc(OC)cc2)CC1 ZINC000012143729 425720090 /nfs/dbraw/zinc/72/00/90/425720090.db2.gz IEDFUDBSSLRZAE-UHFFFAOYSA-N 0 1 314.433 2.624 40 10 DFCBMN CCN1C(=O)/C(=C/c2cc(O)ccc2[N+](=O)[O-])SC1=S ZINC000107683998 398704559 /nfs/dbraw/zinc/70/45/59/398704559.db2.gz HUTKPCXVUJQGFH-POHAHGRESA-N 0 1 310.356 2.522 40 10 DFCBMN COC(=O)c1cn(-c2c3ccccc3nc3ccccc32)nn1 ZINC000039156773 183015055 /nfs/dbraw/zinc/01/50/55/183015055.db2.gz CCSRPYIFGICXGQ-UHFFFAOYSA-N 0 1 304.309 2.755 40 10 DFCBMN CCOc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000000437586 425559651 /nfs/dbraw/zinc/55/96/51/425559651.db2.gz BGFWIUDYAMVKAS-FOWTUZBSSA-N 0 1 308.337 2.547 40 10 DFCBMN Cc1ccc(N2NC(=O)/C(=C\c3ccccc3F)C2=O)cc1C ZINC000000341913 425554443 /nfs/dbraw/zinc/55/44/43/425554443.db2.gz XYCAQKXAAMAGNK-XNTDXEJSSA-N 0 1 310.328 2.904 40 10 DFCBMN Cc1ccncc1S(=O)(=O)Nc1cccc(N2CCCC2)c1 ZINC000585140597 398436227 /nfs/dbraw/zinc/43/62/27/398436227.db2.gz HOABFALRKJEGDU-UHFFFAOYSA-N 0 1 317.414 2.791 40 10 DFCBMN CC(C)(C)c1cc(I)c([O-])c(C[NH3+])c1 ZINC000001869856 425586917 /nfs/dbraw/zinc/58/69/17/425586917.db2.gz SSEAPVMQZPKNQZ-UHFFFAOYSA-N 0 1 305.159 2.753 40 10 DFCBMN CN(C)c1ccc([N+]([O-])=NN2C(=O)c3ccccc3C2=O)cc1 ZINC000104229978 425960851 /nfs/dbraw/zinc/96/08/51/425960851.db2.gz WRVJZGUSQIYUPM-UHFFFAOYSA-N 0 1 310.313 2.558 40 10 DFCBMN Cc1c(=O)cc2oc(-c3ccc(O)c(O)c3)cc(O)c-2c1O ZINC000014761164 425774594 /nfs/dbraw/zinc/77/45/94/425774594.db2.gz VSHICDFQSGJNPK-UHFFFAOYSA-N 0 1 300.266 2.591 40 10 DFCBMN O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3F)o2)C(=O)N1 ZINC000005756807 181280665 /nfs/dbraw/zinc/28/06/65/181280665.db2.gz RRSGAMPRKAWUCB-UHFFFAOYSA-N 0 1 318.235 2.815 40 10 DFCBMN CN(C)c1ccc(CNCc2ccnn2CC(F)(F)F)cc1 ZINC000256051267 427303996 /nfs/dbraw/zinc/30/39/96/427303996.db2.gz ILQAHXUTGYIRHJ-UHFFFAOYSA-N 0 1 312.339 2.801 40 10 DFCBMN CCN1c2ccc(/C=C3/NC(=O)NC3=O)cc2C(C)=CC1(C)C ZINC000208505334 279463372 /nfs/dbraw/zinc/46/33/72/279463372.db2.gz IRPVHNVXSSBTEY-NTEUORMPSA-N 0 1 311.385 2.889 40 10 DFCBMN COc1ccc(/C=C/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000033737692 398545992 /nfs/dbraw/zinc/54/59/92/398545992.db2.gz DVFOZEJIOSOASJ-BJWDXFJESA-N 0 1 320.348 2.713 40 10 DFCBMN CCN1c2ccc(/C=C3/NC(=O)NC3=O)cc2[C@@H](C)CC1(C)C ZINC000223532318 285471699 /nfs/dbraw/zinc/47/16/99/285471699.db2.gz HZUZOYPUPNEOLG-LUHPIMIVSA-N 0 1 313.401 2.979 40 10 DFCBMN C=CCOc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000107823972 398705133 /nfs/dbraw/zinc/70/51/33/398705133.db2.gz YELULZGQSLLTAL-LGMDPLHJSA-N 0 1 320.348 2.713 40 10 DFCBMN CCCOc1cc(N(CC)CC)ccc1/C=C1/NC(=O)NC1=O ZINC000005261271 181223428 /nfs/dbraw/zinc/22/34/28/181223428.db2.gz GAZTZBVGFRMOQG-GXDHUFHOSA-N 0 1 317.389 2.502 40 10 DFCBMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(Cl)ccc1O ZINC000059475174 425898735 /nfs/dbraw/zinc/89/87/35/425898735.db2.gz ZIQIKAPYORGSAB-UKTHLTGXSA-N 0 1 314.728 2.507 40 10 DFCBMN COc1ccc([C@H]2Nc3ccccc3C3=NCCCN32)c(O)c1 ZINC000012144191 425720028 /nfs/dbraw/zinc/72/00/28/425720028.db2.gz JQQHDVNUSNHTLZ-SFHVURJKSA-N 0 1 309.369 2.977 40 10 DFCBMN Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccccc1Cl ZINC000408820190 257226778 /nfs/dbraw/zinc/22/67/78/257226778.db2.gz UKNXAFOXMGWMNV-JYRVWZFOSA-N 0 1 315.760 2.928 40 10 DFCBMN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1O ZINC000016449011 182045013 /nfs/dbraw/zinc/04/50/13/182045013.db2.gz XBVKRGAZJPZZIH-LCYFTJDESA-N 0 1 314.728 2.507 40 10 DFCBMN Cc1cc2c(cc1/C=C1/NC(=O)NC1=O)[C@H](C)CC(C)(C)N2C ZINC000208234019 292001190 /nfs/dbraw/zinc/00/11/90/292001190.db2.gz LOLHYALXOJPNBL-GYBQTFJISA-N 0 1 313.401 2.897 40 10 DFCBMN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1cccs1 ZINC000000296622 425550698 /nfs/dbraw/zinc/55/06/98/425550698.db2.gz CVMWGBYYCPLOHC-XYOKQWHBSA-N 0 1 304.758 2.863 40 10 DFCBMN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccccc1O ZINC000000344839 425554850 /nfs/dbraw/zinc/55/48/50/425554850.db2.gz FJFWVJMWEOCJMI-MDWZMJQESA-N 0 1 314.728 2.507 40 10 DFCBMN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000000359852 425555284 /nfs/dbraw/zinc/55/52/84/425555284.db2.gz JJNROSVEUPIBNS-NTEUORMPSA-N 0 1 314.728 2.507 40 10 DFCBMN CCc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000409374537 257220201 /nfs/dbraw/zinc/22/02/01/257220201.db2.gz SDNZKFUUPOBEJL-XNTDXEJSSA-N 0 1 324.336 2.504 40 10 DFCBMN CCN1c2ccc(/C=C3/NC(=O)NC3=O)cc2[C@H](C)CC1(C)C ZINC000208310876 542868979 /nfs/dbraw/zinc/86/89/79/542868979.db2.gz HZUZOYPUPNEOLG-ZECSTPGPSA-N 0 1 313.401 2.979 40 10 DFCBMN COc1ccc([C@@H]2Nc3ccccc3C3=NCCCN32)c(O)c1 ZINC000012144190 425719464 /nfs/dbraw/zinc/71/94/64/425719464.db2.gz JQQHDVNUSNHTLZ-GOSISDBHSA-N 0 1 309.369 2.977 40 10 DFCBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(Cl)s1 ZINC000107857726 398704847 /nfs/dbraw/zinc/70/48/47/398704847.db2.gz VBMJMQFAPCOQAZ-FLIBITNWSA-N 0 1 304.758 2.863 40 10 DFCBMN Cc1cc2c(cc1/C=C1/NC(=O)NC1=O)[C@@H](C)CC(C)(C)N2C ZINC000208234063 542868966 /nfs/dbraw/zinc/86/89/66/542868966.db2.gz LOLHYALXOJPNBL-KYJZABPNSA-N 0 1 313.401 2.897 40 10 DFCBMN CN(C)c1ccc(CNCc2cc(C(F)(F)F)nn2C)cc1 ZINC000256053622 427304463 /nfs/dbraw/zinc/30/44/63/427304463.db2.gz SDSRWYBDSCMWIY-UHFFFAOYSA-N 0 1 312.339 2.795 40 10 DFCBMN Cc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)s1 ZINC000005747380 181280143 /nfs/dbraw/zinc/28/01/43/181280143.db2.gz ICMGMYCRYQMCIC-JYRVWZFOSA-N 0 1 302.330 2.657 40 10 DFCBMN O=C1NN(c2cccc(F)c2)C(=O)/C1=C\c1c[nH]c2ccccc12 ZINC000000368299 425556142 /nfs/dbraw/zinc/55/61/42/425556142.db2.gz GOKRIFXSNPHKDV-NVNXTCNLSA-N 0 1 321.311 2.768 40 10 DFCBMN