smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C2)cc1 ZINC000392032972 836057463 /nfs/dbraw/zinc/05/74/63/836057463.db2.gz ZBUWGPXCQHOLRL-CHWSQXEVSA-N -2 0 352.368 0.549 20 30 FCEDRL N#CCn1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cn1 ZINC000747406682 836240354 /nfs/dbraw/zinc/24/03/54/836240354.db2.gz HWSZIZUFXFYXMZ-UHFFFAOYSA-N -3 0 350.312 0.604 20 30 FCEDRL CC(C)(C)OC(=O)N(CCC#N)CC(=O)NCCOP(=O)([O-])[O-] ZINC001184861696 851324937 /nfs/dbraw/zinc/32/49/37/851324937.db2.gz NYDRPALVRZOPNI-UHFFFAOYSA-N -2 0 351.296 0.363 20 30 FCEDRL C#Cc1cnc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(C#C)n1 ZINC001192685952 852276104 /nfs/dbraw/zinc/27/61/04/852276104.db2.gz JAJPJMQJSKWUAU-UHFFFAOYSA-N -2 0 357.347 0.703 20 30 FCEDRL N#Cc1ccc(C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2C(=O)[O-])nc1 ZINC001594617993 956257537 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1225923119 /nfs/dbraw/zinc/92/31/19/1225923119.db2.gz HFNXVZHUAVHYSF-IINYFYTJSA-N -2 0 368.338 0.874 20 30 FCEDRL Cc1nnc(N=NC2C[C@H](C(=O)[O-])CN(C(=O)OC(C)(C)C)C2)[n-]c1=O ZINC001600798227 1286547037 /nfs/dbraw/zinc/54/70/37/1286547037.db2.gz DKJJCMJPFWXUOI-VIFPVBQESA-N -2 0 366.378 0.995 20 30 FCEDRL N#Cc1cc(F)c(S(=O)(=O)[N-]C[C@@H](C(=O)[O-])[C@@H]2CCOC2)c(F)c1 ZINC001601089030 1286631105 /nfs/dbraw/zinc/63/11/05/1286631105.db2.gz DZMHOTRHCOACBJ-NXEZZACHSA-N -2 0 360.338 0.852 20 30 FCEDRL N#CCc1ccc(NC(=C(F)C(=O)[O-])c2c([O-])[nH]c(=S)[nH]c2=O)cc1 ZINC001608188891 1288788061 /nfs/dbraw/zinc/78/80/61/1288788061.db2.gz YVKICDGQHOYVKZ-JTQLQIEISA-N -2 0 362.342 0.372 20 30 FCEDRL N#Cc1cn(CCC(=O)NC[C@H](C(=O)[O-])c2ccc(F)cc2)c(=O)[n-]c1=O ZINC001608223474 1288792721 /nfs/dbraw/zinc/79/27/21/1288792721.db2.gz WMCUVYLGTUKKRY-ZDUSSCGKSA-N -2 0 374.328 0.334 20 30 FCEDRL N#Cc1cccc(-n2ccc(C(=O)[N-]S(=O)(=O)CCCC(=O)[O-])n2)c1 ZINC001610630742 1289533592 /nfs/dbraw/zinc/53/35/92/1289533592.db2.gz AZTDIXJPOKXDDY-UHFFFAOYSA-N -2 0 362.367 0.668 20 30 FCEDRL N#CCc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C2)cc1 ZINC000392032973 836058080 /nfs/dbraw/zinc/05/80/80/836058080.db2.gz ZBUWGPXCQHOLRL-OLZOCXBDSA-N -2 0 352.368 0.549 20 30 FCEDRL C=CCOC[C@H](CS(=O)(=O)[O-])OCc1ccc(S(=O)(=O)[O-])cc1 ZINC001223746904 856941405 /nfs/dbraw/zinc/94/14/05/856941405.db2.gz UOGYDIPROPWKRP-GFCCVEGCSA-N -2 0 366.413 0.909 20 30 FCEDRL COc1c(Cl)cnc(OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])c1C#N ZINC001227557584 857164779 /nfs/dbraw/zinc/16/47/79/857164779.db2.gz QJXBERSPALQQGM-SSDLBLMSSA-N -2 0 358.690 0.057 20 30 FCEDRL N#Cc1cc([N+](=O)[O-])c(OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])cc1F ZINC001227879067 857181783 /nfs/dbraw/zinc/18/17/83/857181783.db2.gz MLCVURSAUBRHQP-KGFZYKRKSA-N -2 0 356.218 0.047 20 30 FCEDRL COc1cc(/C=C\C(C)=O)ccc1OC(=O)[C@H](O)COP(=O)([O-])[O-] ZINC001234339186 857401694 /nfs/dbraw/zinc/40/16/94/857401694.db2.gz 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986839223 /nfs/dbraw/zinc/83/92/23/986839223.db2.gz CRGQHRVDDWIYEX-NXEZZACHSA-N -2 0 353.400 0.793 20 30 FCEDRL Cc1cc(S(=O)(=O)N2CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C2)ccc1C#N ZINC000278309342 488866998 /nfs/dbraw/zinc/86/69/98/488866998.db2.gz RMWPHHONSZYMRS-CHWSQXEVSA-N -2 0 352.368 0.663 20 30 FCEDRL COc1cc(C#N)ccc1S(=O)(=O)N1CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1 ZINC000548574437 490508685 /nfs/dbraw/zinc/50/86/85/490508685.db2.gz ZRNOTBLZDOTDJU-GHMZBOCLSA-N -2 0 368.367 0.363 20 30 FCEDRL C#CCOc1ccc(F)cc1[N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000825632382 600685288 /nfs/dbraw/zinc/68/52/88/600685288.db2.gz YPODCRAFLQHPNM-UHFFFAOYSA-N -2 0 353.331 0.920 20 30 FCEDRL C#CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000825625581 600812292 /nfs/dbraw/zinc/81/22/92/600812292.db2.gz IJGUMZQLKPCADD-UHFFFAOYSA-N -2 0 361.379 0.887 20 30 FCEDRL N#Cc1cc(Br)cc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(=O)[O-])c1 ZINC000833068252 601600933 /nfs/dbraw/zinc/60/09/33/601600933.db2.gz 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