smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(C)c2c(cc1O)cc1c(c2O)C(=O)c2c(O)cc([O-])cc2C1=O ZINC000004654706 560199042 /nfs/dbraw/zinc/19/90/42/560199042.db2.gz RQYUIUSZANHVJK-UHFFFAOYSA-N -1 0 394.335 2.533 10 10 in-vitro GFCERM COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000004575415 204054816 /nfs/dbraw/zinc/05/48/16/204054816.db2.gz FEAQWJCSXAEEHC-PTNGSMBKSA-N -1 0 381.388 2.591 10 10 GFCERM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=S)N(c2ccccc2C)C1=O ZINC000006694429 204192287 /nfs/dbraw/zinc/19/22/87/204192287.db2.gz KEXMOZFOBHUNSF-KAMYIIQDSA-N -1 0 395.440 2.525 10 10 GFCERM Cc1noc([C@H](C)N2CCN(Cc3cccc(Br)c3[O-])CC2)n1 ZINC000121304405 655349128 /nfs/dbraw/zinc/34/91/28/655349128.db2.gz NNHLZGUVPZGALZ-NSHDSACASA-N -1 0 381.274 2.725 10 10 GFCERM COc1cc(O)c2c(c1)C(=O)c1cc3cc(O)c(C(=O)[O-])c(C)c3c(O)c1C2=O ZINC000004654697 560198952 /nfs/dbraw/zinc/19/89/52/560198952.db2.gz NSKLWYCTXNPUBB-UHFFFAOYSA-N -1 0 394.335 2.747 10 10 in-vitro GFCERM CN(C)c1ccc(CNc2nc(OCC(=O)[O-])cc(-c3cccnc3)n2)cc1 ZINC000073706322 522213838 /nfs/dbraw/zinc/21/38/38/522213838.db2.gz GUPFTMOTBZPRAD-UHFFFAOYSA-N -1 0 379.420 2.680 10 10 GFCERM O=C([O-])c1cccc(NC(=O)CN2C(=O)/C(=C\c3ccco3)SC2=S)c1 ZINC000027229435 570971108 /nfs/dbraw/zinc/97/11/08/570971108.db2.gz JMRKFDMSHWLZQB-MDWZMJQESA-N -1 0 388.426 2.818 10 10 GFCERM CCC[C@H](NC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1)C(=O)[O-] ZINC000035655852 528203985 /nfs/dbraw/zinc/20/39/85/528203985.db2.gz HBQMTCSGAVBKGH-VWLVURMCSA-N -1 0 378.475 2.501 10 10 GFCERM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OCCO ZINC000013915010 207004619 /nfs/dbraw/zinc/00/46/19/207004619.db2.gz VUUKZZAUUHKDOQ-BOPFTXTBSA-N -1 0 396.399 2.571 10 10 GFCERM CCc1noc([C@@H](C)N2CCN(Cc3cccc(Br)c3[O-])CC2)n1 ZINC000121394599 655349599 /nfs/dbraw/zinc/34/95/99/655349599.db2.gz AMBFDSWZZINUPS-GFCCVEGCSA-N -1 0 395.301 2.979 10 10 GFCERM Cc1noc([C@@H](C)N2CCN(Cc3cccc(Br)c3[O-])CC2)n1 ZINC000121304245 655349089 /nfs/dbraw/zinc/34/90/89/655349089.db2.gz NNHLZGUVPZGALZ-LLVKDONJSA-N -1 0 381.274 2.725 10 10 GFCERM CC(C)C[C@H](C(=O)[O-])N1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S ZINC000001750292 209338416 /nfs/dbraw/zinc/33/84/16/209338416.db2.gz DMMNATWUZUXCKV-GXZRWPEMSA-N -1 0 376.459 2.709 10 10 GFCERM CCCOc1ccc(/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1 ZINC000016935692 210199323 /nfs/dbraw/zinc/19/93/23/210199323.db2.gz YVKPZOZTBAFUHY-RAXLEYEMSA-N -1 0 387.504 2.564 10 10 GFCERM Cc1cc(C)n(C[C@H]2CN(Cc3cccc(Br)c3[O-])CCO2)n1 ZINC000122604563 654740382 /nfs/dbraw/zinc/74/03/82/654740382.db2.gz UIKZSMBDEPPGMY-OAHLLOKOSA-N -1 0 380.286 2.869 10 10 GFCERM O=C1/C(=C/c2ccccc2)SC(=S)N1[N-]S(=O)(=O)c1ccccc1 ZINC000001231003 209316327 /nfs/dbraw/zinc/31/63/27/209316327.db2.gz YMWXQEPXNNIXDH-KAMYIIQDSA-N -1 0 376.484 2.781 10 10 GFCERM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)SC1=S ZINC000027530410 209178616 /nfs/dbraw/zinc/17/86/16/209178616.db2.gz NWVNLAARPVLLKP-AUWXEVLLSA-N -1 0 379.459 2.928 10 10 GFCERM O=C([O-])c1ccc(NC(=O)CN2C(=O)/C(=C\c3ccco3)SC2=S)cc1 ZINC000027229439 534544431 /nfs/dbraw/zinc/54/44/31/534544431.db2.gz ZLADBFSTPHHFMD-MDWZMJQESA-N -1 0 388.426 2.818 10 10 GFCERM COc1ccc(Oc2coc3c(ccc([O-])c3C[N@H+](C)CC(=O)[O-])c2=O)cc1 ZINC000094993344 211217414 /nfs/dbraw/zinc/21/74/14/211217414.db2.gz DUYJVHCHUZJSCJ-UHFFFAOYSA-N -1 0 385.372 2.816 10 10 GFCERM COc1ccc(N2CCN(C(=O)Cc3c4ccccc4[nH]c3C(=O)[O-])CC2)cc1 ZINC000004766935 570972280 /nfs/dbraw/zinc/97/22/80/570972280.db2.gz DWHJAVPCXMNGOY-UHFFFAOYSA-N -1 0 393.443 2.766 10 10 GFCERM CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S ZINC000001750290 212256237 /nfs/dbraw/zinc/25/62/37/212256237.db2.gz DMMNATWUZUXCKV-UMAGAQSHSA-N -1 0 376.459 2.709 10 10 GFCERM CCCOc1ccccc1/C=C1\SC(=S)N(CCS(=O)(=O)[O-])C1=O ZINC000016935689 221373310 /nfs/dbraw/zinc/37/33/10/221373310.db2.gz HVRPHPUNZJTUNS-RAXLEYEMSA-N -1 0 387.504 2.564 10 10 GFCERM CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000005140277 212145969 /nfs/dbraw/zinc/14/59/69/212145969.db2.gz VRZMESZQDKLNTR-LDADJPATSA-N -1 0 385.445 2.805 10 10 GFCERM O=C([O-])[C@@H](Cc1ccccc1)NC1=NC(=O)C(=Cc2ccc3c(c2)OCO3)S1 ZINC000005769171 204150706 /nfs/dbraw/zinc/15/07/06/204150706.db2.gz QRUOWJRBFSZLFF-AYCSXLNKSA-N -1 0 396.424 2.671 10 10 GFCERM CCCCN1c2ccccc2/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)C1=O ZINC000005596592 204142063 /nfs/dbraw/zinc/14/20/63/204142063.db2.gz BTPPIBLCSHITTP-CCEZHUSRSA-N -1 0 390.486 2.879 10 10 GFCERM O=C([O-])CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)SC1=S ZINC000005756701 204149869 /nfs/dbraw/zinc/14/98/69/204149869.db2.gz DCSBLBZQAFFVLU-UXBLZVDNSA-N -1 0 388.264 2.831 10 10 GFCERM O=C([O-])c1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccccc2)C1=O ZINC000006222761 204171627 /nfs/dbraw/zinc/17/16/27/204171627.db2.gz IALYTGJFRLYCRC-GXDHUFHOSA-N -1 0 384.438 2.931 10 10 GFCERM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S ZINC000016931292 518173896 /nfs/dbraw/zinc/17/38/96/518173896.db2.gz WMAXIXPYANMUJQ-JBBGTMGVSA-N -1 0 385.488 2.505 10 10 GFCERM O=C([O-])c1ccccc1NC(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000016890924 204602746 /nfs/dbraw/zinc/60/27/46/204602746.db2.gz JZXXGCNDVUHYSM-JYRVWZFOSA-N -1 0 388.426 2.818 10 10 GFCERM Cc1cc(C)n(C[C@@H]2CN(Cc3cccc(Br)c3[O-])CCO2)n1 ZINC000122604355 654740413 /nfs/dbraw/zinc/74/04/13/654740413.db2.gz UIKZSMBDEPPGMY-HNNXBMFYSA-N -1 0 380.286 2.869 10 10 GFCERM CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)cc3)C(=O)[N-]C2=S)cc1 ZINC000005907130 570461600 /nfs/dbraw/zinc/46/16/00/570461600.db2.gz HUDHFQSMKHHDHM-ATVHPVEESA-N -1 0 382.441 2.925 10 10 GFCERM CC(C)C[C@H](NC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1)C(=O)[O-] ZINC000033939692 207464094 /nfs/dbraw/zinc/46/40/94/207464094.db2.gz HNESPCIPPJPBRW-GFAPJHNFSA-N -1 0 392.502 2.747 10 10 GFCERM CCc1noc([C@H](C)N2CCN(Cc3cccc(Br)c3[O-])CC2)n1 ZINC000121394738 655349552 /nfs/dbraw/zinc/34/95/52/655349552.db2.gz AMBFDSWZZINUPS-LBPRGKRZSA-N -1 0 395.301 2.979 10 10 GFCERM O=C([O-])c1cc(O)ccc1NC(=O)c1ccc(C=C2SC(=O)NC2=O)cc1 ZINC000033539520 206257563 /nfs/dbraw/zinc/25/75/63/206257563.db2.gz RXCGAPIRQRIVDO-VGOFMYFVSA-N -1 0 384.369 2.667 10 10 GFCERM CC(C)C[C@@H](NC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1)C(=O)[O-] ZINC000033939694 207464411 /nfs/dbraw/zinc/46/44/11/207464411.db2.gz HNESPCIPPJPBRW-CKXDQPNJSA-N -1 0 392.502 2.747 10 10 GFCERM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)SC1=S ZINC000007262871 209130519 /nfs/dbraw/zinc/13/05/19/209130519.db2.gz NWVNLAARPVLLKP-OQZOHAQUSA-N -1 0 379.459 2.928 10 10 GFCERM O=C1C=C([O-])C(CN2CCCCC2)=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12 ZINC000033839143 206303150 /nfs/dbraw/zinc/30/31/50/206303150.db2.gz DQYMTHDGRAVMQY-UHFFFAOYSA-N -1 0 399.399 2.974 10 10 GFCERM CCC[C@@H](NC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1)C(=O)[O-] ZINC000035655853 528991521 /nfs/dbraw/zinc/99/15/21/528991521.db2.gz HBQMTCSGAVBKGH-FNWMBBJUSA-N -1 0 378.475 2.501 10 10 GFCERM CCOc1ccnc(N2CCN(Cc3cccc(Br)c3[O-])CC2)n1 ZINC000121511035 677399619 /nfs/dbraw/zinc/39/96/19/677399619.db2.gz VWFZULLOEHOMCW-UHFFFAOYSA-N -1 0 393.285 2.666 10 10 GFCERM CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000033953768 212160324 /nfs/dbraw/zinc/16/03/24/212160324.db2.gz VRZMESZQDKLNTR-PDGQHHTCSA-N -1 0 385.445 2.805 10 10 GFCERM CN(C)c1ccc(CNc2nc(OCC(=O)[O-])cc(-c3ccncc3)n2)cc1 ZINC000073706329 522215867 /nfs/dbraw/zinc/21/58/67/522215867.db2.gz JHEGMXCECSYYMU-UHFFFAOYSA-N -1 0 379.420 2.680 10 10 GFCERM