smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(NCCC(=O)N1CC[NH+](C)CC1)=[NH+]C ZINC000195522562 712730835 /nfs/dbraw/zinc/73/08/35/712730835.db2.gz KCQXCSPDCZWBNN-UHFFFAOYSA-N 2 1 241.339 -1.055 20 30 BAEDMP CNC(=[NH2+])NCCC(=O)N1CC[NH+](C)CC1 ZINC000195522570 643364989 /nfs/dbraw/zinc/36/49/89/643364989.db2.gz ASWWWWSCNNGNOY-UHFFFAOYSA-N 2 1 227.312 -1.315 20 30 BAEDMP C[NH+]1CCN(C(=O)CCNC(N)=[NH2+])CC1 ZINC000222620652 343121007 /nfs/dbraw/zinc/12/10/07/343121007.db2.gz FFPPJWQYHUXOAE-UHFFFAOYSA-N 2 1 213.285 -1.576 20 30 BAEDMP COCCNC(=[NH2+])NC[C@H]1C[N@@H+](C)CCN1C ZINC000262321553 135292745 /nfs/dbraw/zinc/29/27/45/135292745.db2.gz RNAZRRKJJWHSQZ-JTQLQIEISA-N 2 1 243.355 -1.217 20 30 BAEDMP COCCNC(=[NH2+])NC[C@@H]1C[N@@H+](C)CCN1C ZINC000262321555 135292845 /nfs/dbraw/zinc/29/28/45/135292845.db2.gz RNAZRRKJJWHSQZ-SNVBAGLBSA-N 2 1 243.355 -1.217 20 30 BAEDMP C[N@H+]1CC[C@@](O)(CNC(=[NH2+])N2CCOCC2)C1 ZINC000262322929 536475580 /nfs/dbraw/zinc/47/55/80/536475580.db2.gz SKZYBDPYBFSLIL-LLVKDONJSA-N 2 1 242.323 -1.300 20 30 BAEDMP C[N@H+]1CC[C@](O)(CNC(=[NH2+])N2CCOCC2)C1 ZINC000262322930 135293031 /nfs/dbraw/zinc/29/30/31/135293031.db2.gz SKZYBDPYBFSLIL-NSHDSACASA-N 2 1 242.323 -1.300 20 30 BAEDMP COCCNC(=[NH2+])NC[C@@]1(O)CC[N@@H+](C)C1 ZINC000262323679 135293375 /nfs/dbraw/zinc/29/33/75/135293375.db2.gz SPXSLNYZHFSBFQ-JTQLQIEISA-N 2 1 230.312 -1.396 20 30 BAEDMP COCCNC(=[NH2+])NC[C@]1(O)CC[N@@H+](C)C1 ZINC000262323682 135293169 /nfs/dbraw/zinc/29/31/69/135293169.db2.gz SPXSLNYZHFSBFQ-SNVBAGLBSA-N 2 1 230.312 -1.396 20 30 BAEDMP CN(C)C(=[NH2+])NC[C@]1(O)CC[N@@H+](C)C1 ZINC000262349523 135294826 /nfs/dbraw/zinc/29/48/26/135294826.db2.gz YONSVIMXHZBAPP-SECBINFHSA-N 2 1 200.286 -1.071 20 30 BAEDMP CN(C)C(=[NH2+])NC[C@@]1(O)CC[N@@H+](C)C1 ZINC000262349526 135294844 /nfs/dbraw/zinc/29/48/44/135294844.db2.gz YONSVIMXHZBAPP-VIFPVBQESA-N 2 1 200.286 -1.071 20 30 BAEDMP C[C@@H]1C[NH+]=C(NC[C@]2(O)CC[N@@H+](C)C2)N1 ZINC000262667214 135312473 /nfs/dbraw/zinc/31/24/73/135312473.db2.gz PIOXZIBEEFENDP-PSASIEDQSA-N 2 1 212.297 -1.010 20 30 BAEDMP C[C@@H]1C[NH+]=C(NC[C@@]2(O)CC[N@@H+](C)C2)N1 ZINC000262667215 135312495 /nfs/dbraw/zinc/31/24/95/135312495.db2.gz PIOXZIBEEFENDP-SCZZXKLOSA-N 2 1 212.297 -1.010 20 30 BAEDMP C[C@H]1C[NH+]=C(NC[C@]2(O)CC[N@@H+](C)C2)N1 ZINC000262667217 135312452 /nfs/dbraw/zinc/31/24/52/135312452.db2.gz PIOXZIBEEFENDP-WCBMZHEXSA-N 2 1 212.297 -1.010 20 30 BAEDMP C[C@H]1C[NH+]=C(NC[C@@]2(O)CC[N@@H+](C)C2)N1 ZINC000262667218 135312483 /nfs/dbraw/zinc/31/24/83/135312483.db2.gz PIOXZIBEEFENDP-WPRPVWTQSA-N 2 1 212.297 -1.010 20 30 BAEDMP N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)[C@H]1CSC[NH2+]1 ZINC000309641228 633982359 /nfs/dbraw/zinc/98/23/59/633982359.db2.gz ORHMGCLBKZYSSH-BIIVOSGPSA-N 2 1 226.305 -1.123 20 30 BAEDMP N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@H]1CSC[NH2+]1 ZINC000309641232 632609693 /nfs/dbraw/zinc/60/96/93/632609693.db2.gz ORHMGCLBKZYSSH-BWZBUEFSSA-N 2 1 226.305 -1.123 20 30 BAEDMP N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@H]1CSC[NH2+]1 ZINC000309641235 632609622 /nfs/dbraw/zinc/60/96/22/632609622.db2.gz ORHMGCLBKZYSSH-GJMOJQLCSA-N 2 1 226.305 -1.123 20 30 BAEDMP N#C[C@H]1C[NH2+]C[C@H]1NC(=O)[C@H]1CSC[NH2+]1 ZINC000309641236 632609883 /nfs/dbraw/zinc/60/98/83/632609883.db2.gz ORHMGCLBKZYSSH-XLPZGREQSA-N 2 1 226.305 -1.123 20 30 BAEDMP N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@@H]1CSC[NH2+]1 ZINC000381835283 710726873 /nfs/dbraw/zinc/72/68/73/710726873.db2.gz ORHMGCLBKZYSSH-CSMHCCOUSA-N 2 1 226.305 -1.123 20 30 BAEDMP N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)[C@@H]1CSC[NH2+]1 ZINC000381835285 710726883 /nfs/dbraw/zinc/72/68/83/710726883.db2.gz ORHMGCLBKZYSSH-PRJMDXOYSA-N 2 1 226.305 -1.123 20 30 BAEDMP C#CCNC(=O)CC[NH2+]C[C@H](O)C[NH+](C)C ZINC000491565846 388303844 /nfs/dbraw/zinc/30/38/44/388303844.db2.gz CPJQSMSHSYQOEF-JTQLQIEISA-N 2 1 227.308 -1.362 20 30 BAEDMP C#CCNC(=O)CC[NH2+]C[C@@H](O)C[NH+](C)C ZINC000491565847 388303959 /nfs/dbraw/zinc/30/39/59/388303959.db2.gz CPJQSMSHSYQOEF-SNVBAGLBSA-N 2 1 227.308 -1.362 20 30 BAEDMP CNC(NC[C@]1(O)CC[N@@H+](C)C1)=[NH+]C ZINC000606274867 712350595 /nfs/dbraw/zinc/35/05/95/712350595.db2.gz UIBJNFTULGTFLW-SECBINFHSA-N 2 1 200.286 -1.152 20 30 BAEDMP CNC(NC[C@@]1(O)CC[N@@H+](C)C1)=[NH+]C ZINC000606274868 712350498 /nfs/dbraw/zinc/35/04/98/712350498.db2.gz UIBJNFTULGTFLW-VIFPVBQESA-N 2 1 200.286 -1.152 20 30 BAEDMP OCC[NH+]1CCC(N=NC2=[NH+]CCN2)CC1 ZINC000819813218 586998060 /nfs/dbraw/zinc/99/80/60/586998060.db2.gz LOIHNTCXBLKGKF-UHFFFAOYSA-N 2 1 225.296 -1.021 20 30 BAEDMP CNC(NCC[N@H+]1CC[C@@H](O)C1)=[NH+]C ZINC000864355124 589355177 /nfs/dbraw/zinc/35/51/77/589355177.db2.gz CRILPQXHZUQUDR-MRVPVSSYSA-N 2 1 200.286 -1.152 20 30 BAEDMP CNC(NCC[N@@H+]1CC[C@@H](O)C1)=[NH+]C ZINC000864355124 589355176 /nfs/dbraw/zinc/35/51/76/589355176.db2.gz CRILPQXHZUQUDR-MRVPVSSYSA-N 2 1 200.286 -1.152 20 30 BAEDMP CNC(NCC[N@H+]1CC[C@H](O)C1)=[NH+]C ZINC000864357994 589355718 /nfs/dbraw/zinc/35/57/18/589355718.db2.gz CRILPQXHZUQUDR-QMMMGPOBSA-N 2 1 200.286 -1.152 20 30 BAEDMP CNC(NCC[N@@H+]1CC[C@H](O)C1)=[NH+]C ZINC000864357994 589355717 /nfs/dbraw/zinc/35/57/17/589355717.db2.gz CRILPQXHZUQUDR-QMMMGPOBSA-N 2 1 200.286 -1.152 20 30 BAEDMP C#CC[NH2+]CC(=O)NCC(=O)N1CC[NH2+]CC1 ZINC000911703263 639758918 /nfs/dbraw/zinc/75/89/18/639758918.db2.gz WHPWOGRYCXRDJQ-UHFFFAOYSA-N 2 1 238.291 -2.243 20 30 BAEDMP C=CCNC(=O)CN1CC[NH2+]CC[NH2+]CC1 ZINC000923465644 644443850 /nfs/dbraw/zinc/44/38/50/644443850.db2.gz JUOKFXZOMZDSOG-UHFFFAOYSA-N 2 1 226.324 -1.217 20 30 BAEDMP