smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCC#N)C(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000006516552 170208957 /nfs/dbraw/zinc/20/89/57/170208957.db2.gz CAUAJQOXMHPDER-UHFFFAOYSA-N -1 1 267.314 -0.184 10 30 CBEEMM C[C@H](NCC(=O)N(CCC#N)CCC#N)C(=O)[O-] ZINC000035387803 172169431 /nfs/dbraw/zinc/16/94/31/172169431.db2.gz OKBNKSNWTMECBC-VIFPVBQESA-N -1 1 252.274 -0.295 10 30 CBEEMM C=CCN1C(=O)C(=C(C)NNC(N)=S)C(=O)[N-]C1=S ZINC000103585774 351787995 /nfs/dbraw/zinc/78/79/95/351787995.db2.gz SQXIFFUIGMSNCZ-FSJWDVFWSA-N -1 1 299.381 -0.759 10 30 CBEEMM N#CCCNC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000034936606 351385974 /nfs/dbraw/zinc/38/59/74/351385974.db2.gz BMLNJUOEHZZDMS-UHFFFAOYSA-N -1 1 253.287 -0.526 10 30 CBEEMM C=CCNC(=O)NC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000006513950 170208328 /nfs/dbraw/zinc/20/83/28/170208328.db2.gz SKLVVFJUUPCBCV-UHFFFAOYSA-N -1 1 283.313 -0.544 10 30 CBEEMM 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CBEEMM O=C(NC1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O)c1ccccc1[O-] ZINC000103691736 351787635 /nfs/dbraw/zinc/78/76/35/351787635.db2.gz IUOMATKBBPCLFR-GRYCIOLGSA-N -1 1 261.233 -0.283 10 30 CBEEMM C[C@@H](CNC(=O)C#CBr)c1nn[n-]n1 ZINC000307016650 352752927 /nfs/dbraw/zinc/75/29/27/352752927.db2.gz PCMWGJSJVPRMKQ-YFKPBYRVSA-N -1 1 258.079 -0.225 10 30 CBEEMM C#CCNC(=O)[C@H](C)Sc1nc(N)cc(=O)[n-]1 ZINC000020363738 171163184 /nfs/dbraw/zinc/16/31/84/171163184.db2.gz PAVHZTYCIDCSCR-LURJTMIESA-N -1 1 252.299 -0.418 10 30 CBEEMM C#CCOCCOCCOCC[P@@](=O)([O-])O ZINC000575440698 354935860 /nfs/dbraw/zinc/93/58/60/354935860.db2.gz OUKZOEDGARPKKQ-UHFFFAOYSA-N -1 1 252.203 -0.153 10 30 CBEEMM C#CCNC(=O)[C@@H](C)Sc1nc(N)cc(=O)[n-]1 ZINC000020363736 171162734 /nfs/dbraw/zinc/16/27/34/171162734.db2.gz PAVHZTYCIDCSCR-ZCFIWIBFSA-N -1 1 252.299 -0.418 10 30 CBEEMM C[C@@H](NCC(=O)N(CCC#N)CCC#N)C(=O)[O-] ZINC000035387805 172169533 /nfs/dbraw/zinc/16/95/33/172169533.db2.gz OKBNKSNWTMECBC-SECBINFHSA-N -1 1 252.274 -0.295 10 30 CBEEMM C=CCNC(=O)NC(=O)CN[C@@H](CCC)C(=O)[O-] ZINC000036838888 656002095 /nfs/dbraw/zinc/00/20/95/656002095.db2.gz AFXGSQUPECPWIU-QMMMGPOBSA-N -1 1 257.290 -0.159 10 30 CBEEMM C=CCNC(=O)NC(=O)CN[C@H](CCC)C(=O)[O-] ZINC000036838889 656002435 /nfs/dbraw/zinc/00/24/35/656002435.db2.gz AFXGSQUPECPWIU-MRVPVSSYSA-N -1 1 257.290 -0.159 10 30 CBEEMM O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@@H]1O)c1ccccc1[O-] ZINC000100231998 351781051 /nfs/dbraw/zinc/78/10/51/351781051.db2.gz IUOMATKBBPCLFR-UTUOFQBUSA-N -1 1 261.233 -0.283 10 30 CBEEMM C=CCNC(=O)Cc1cc(=O)[n-]c(SCC(N)=O)n1 ZINC000022628847 171395342 /nfs/dbraw/zinc/39/53/42/171395342.db2.gz DRLYQTOIVMSCFZ-UHFFFAOYSA-N -1 1 282.325 -0.396 10 30 CBEEMM C=CCNC(=O)CSc1nc(CC(=O)NC)cc(=O)[n-]1 ZINC000022628656 171395246 /nfs/dbraw/zinc/39/52/46/171395246.db2.gz FNEOERGZVFUJPK-UHFFFAOYSA-N -1 1 296.352 -0.135 10 30 CBEEMM C=CCNC(=O)[C@@H](C)N1CCN(CCC(=O)[O-])CC1 ZINC000035687301 172355064 /nfs/dbraw/zinc/35/50/64/172355064.db2.gz FBOKVXFEVZZEEL-LLVKDONJSA-N -1 1 269.345 -0.231 10 30 CBEEMM CN(CCC#N)C(=O)CN1CCN(CC(=O)[O-])CC1 ZINC000035680682 172352347 /nfs/dbraw/zinc/35/23/47/172352347.db2.gz IMQLHVMPFLVOLI-UHFFFAOYSA-N -1 1 268.317 -0.939 10 30 CBEEMM C#CCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC ZINC000070246302 656040823 /nfs/dbraw/zinc/04/08/23/656040823.db2.gz HBRVWFDXBRIWIG-UHFFFAOYSA-N -1 1 271.298 -0.112 10 30 CBEEMM C=CCN1C(=O)C(=C(C)NNC(N)=S)C(=O)[N-]C1=S ZINC000103585778 351787740 /nfs/dbraw/zinc/78/77/40/351787740.db2.gz SQXIFFUIGMSNCZ-ZPORPUSKSA-N -1 1 299.381 -0.759 10 30 CBEEMM N#C[C@H](CO)c1nc[n-]c(=O)c1I ZINC000166954995 351988230 /nfs/dbraw/zinc/98/82/30/351988230.db2.gz HIMRPIDNIDOKAT-SCSAIBSYSA-N -1 1 291.048 -0.026 10 30 CBEEMM C=CCNC(=O)Cc1cc(=O)[n-]c(SCC(=O)NC)n1 ZINC000022629028 171395210 /nfs/dbraw/zinc/39/52/10/171395210.db2.gz KFUCLMZVTPONLH-UHFFFAOYSA-N -1 1 296.352 -0.135 10 30 CBEEMM C#CCNC(=O)[C@H](C)N1CCN(CCC(=O)[O-])CC1 ZINC000035687254 172355031 /nfs/dbraw/zinc/35/50/31/172355031.db2.gz MUZLTEWPFCZREA-NSHDSACASA-N -1 1 267.329 -0.783 10 30 CBEEMM C=CCNC(=O)[C@H](C)N1CCN(CC(=O)[O-])CC1 ZINC000035680775 172352502 /nfs/dbraw/zinc/35/25/02/172352502.db2.gz AMTHVSAXDOKAQU-JTQLQIEISA-N -1 1 255.318 -0.621 10 30 CBEEMM N#C[C@@H](CO)c1nc[n-]c(=O)c1I ZINC000166955096 351988571 /nfs/dbraw/zinc/98/85/71/351988571.db2.gz HIMRPIDNIDOKAT-BYPYZUCNSA-N -1 1 291.048 -0.026 10 30 CBEEMM N#CCCNC(=O)CN1CCN(CCC(=O)[O-])CC1 ZINC000035687237 172355247 /nfs/dbraw/zinc/35/52/47/172355247.db2.gz ZPQBVVLATOTZQF-UHFFFAOYSA-N -1 1 268.317 -0.891 10 30 CBEEMM NC(=O)NC(=O)COc1ccc2c(c1)OC/C2=N\[O-] ZINC000062805490 526926418 /nfs/dbraw/zinc/92/64/18/526926418.db2.gz OUAMNTXBGUNVHD-RIYZIHGNSA-N -1 1 265.225 -0.169 10 30 CBEEMM