smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]([NH2+][C@@H](C)C(=O)NCCF)c1cccc(-c2nn[nH]n2)c1O ZINC001603652136 1169342461 /nfs/dbraw/zinc/34/24/61/1169342461.db2.gz XDHGBXFABDLDSB-BDAKNGLRSA-N -1 2 322.344 0.697 20 10 DCCDLM CNC(=O)N[C@@H]1CC[N@@H+](Cc2ccc([N+](=O)[O-])c(OC)c2O)C1 ZINC001652133291 1173762978 /nfs/dbraw/zinc/76/29/78/1173762978.db2.gz FLBYFBHPXHWFSL-SNVBAGLBSA-N -1 2 324.337 0.812 20 10 DCCDLM O=C(N[C@@H]1SC(=O)NC1=O)c1cc(=O)n(-c2ccccc2)[n-]1 ZINC001147887419 767863622 /nfs/dbraw/zinc/86/36/22/767863622.db2.gz LPXSLPGRUDICQQ-GFCCVEGCSA-N -1 2 318.314 0.205 20 10 DCCDLM C[C@@H]([NH2+][C@H](C)c1cccc(-c2nn[nH]n2)c1O)C(=O)NCCF ZINC001603652148 1169342962 /nfs/dbraw/zinc/34/29/62/1169342962.db2.gz XDHGBXFABDLDSB-RKDXNWHRSA-N -1 2 322.344 0.697 20 10 DCCDLM COC(=O)C[N@H+](CCN1CCOCC1)Cc1ccccc1O ZINC000179573393 396228358 /nfs/dbraw/zinc/22/83/58/396228358.db2.gz GHIOSTSZXCVTKA-UHFFFAOYSA-N -1 2 308.378 0.699 20 10 DCCDLM Cc1nn(C)cc1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000806632228 670323448 /nfs/dbraw/zinc/32/34/48/670323448.db2.gz GMIJGXJXZHENBF-UHFFFAOYSA-N -1 2 311.319 0.933 20 10 DCCDLM O=C([O-])[C@H]1C[C@H](O)C[N@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001601773725 1168873335 /nfs/dbraw/zinc/87/33/35/1168873335.db2.gz UXFLGIAOTKSHGZ-WCBMZHEXSA-N -1 2 316.697 0.974 20 10 DCCDLM O=C([O-])[C@H]1C[C@H](O)C[N@@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001601773725 1168873346 /nfs/dbraw/zinc/87/33/46/1168873346.db2.gz UXFLGIAOTKSHGZ-WCBMZHEXSA-N -1 2 316.697 0.974 20 10 DCCDLM O=C(N[C@H]1SC(=O)NC1=O)c1cc(=O)n(-c2ccccc2)[n-]1 ZINC001147887420 767862514 /nfs/dbraw/zinc/86/25/14/767862514.db2.gz LPXSLPGRUDICQQ-LBPRGKRZSA-N -1 2 318.314 0.205 20 10 DCCDLM O=C([O-])[C@@H]1C[C@H](O)C[N@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001601773727 1168871374 /nfs/dbraw/zinc/87/13/74/1168871374.db2.gz UXFLGIAOTKSHGZ-WPRPVWTQSA-N -1 2 316.697 0.974 20 10 DCCDLM O=C([O-])[C@@H]1C[C@H](O)C[N@@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001601773727 1168871385 /nfs/dbraw/zinc/87/13/85/1168871385.db2.gz UXFLGIAOTKSHGZ-WPRPVWTQSA-N -1 2 316.697 0.974 20 10 DCCDLM COC(=O)c1cc(C(=O)[N-]c2n[nH]c(C3=S=CC=C3)n2)on1 ZINC000781419568 669043197 /nfs/dbraw/zinc/04/31/97/669043197.db2.gz MJDNCNAXZNSVCE-UHFFFAOYSA-N -1 2 319.302 0.457 20 10 DCCDLM C[C@H]([NH2+][C@@H](C)c1cccc(-c2nn[nH]n2)c1O)C(=O)NCCF ZINC001603652139 1169342077 /nfs/dbraw/zinc/34/20/77/1169342077.db2.gz XDHGBXFABDLDSB-IUCAKERBSA-N -1 2 322.344 0.697 20 10 DCCDLM CNC(=O)N[C@H]1CC[N@@H+](Cc2ccc([N+](=O)[O-])c(OC)c2O)C1 ZINC001652133290 1173762545 /nfs/dbraw/zinc/76/25/45/1173762545.db2.gz FLBYFBHPXHWFSL-JTQLQIEISA-N -1 2 324.337 0.812 20 10 DCCDLM O=C([O-])[C@@H]1C[C@@H](O)C[N@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001601773723 1168872080 /nfs/dbraw/zinc/87/20/80/1168872080.db2.gz UXFLGIAOTKSHGZ-SCZZXKLOSA-N -1 2 316.697 0.974 20 10 DCCDLM O=C([O-])[C@@H]1C[C@@H](O)C[N@@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001601773723 1168872093 /nfs/dbraw/zinc/87/20/93/1168872093.db2.gz UXFLGIAOTKSHGZ-SCZZXKLOSA-N -1 2 316.697 0.974 20 10 DCCDLM N#C[N-]C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553193 771927635 /nfs/dbraw/zinc/92/76/35/771927635.db2.gz OJHHBZHZAMTFSW-SCSAIBSYSA-N -1 2 316.225 0.177 20 10 DCCDLM C[C@](Cc1ccc(O)c(O)c1)(C(=O)[O-])n1[nH]c(CO)cc1=O ZINC001245926016 945298593 /nfs/dbraw/zinc/29/85/93/945298593.db2.gz YPCZPIZNTIWJAA-AWEZNQCLSA-N -1 2 308.290 0.535 20 10 DCCDLM C[C@@H]([NH2+][C@@H](C)c1cccc(-c2nn[nH]n2)c1O)C(=O)NCCF ZINC001603652138 1169342644 /nfs/dbraw/zinc/34/26/44/1169342644.db2.gz XDHGBXFABDLDSB-DTWKUNHWSA-N -1 2 322.344 0.697 20 10 DCCDLM N#C[N-]C(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553192 771927507 /nfs/dbraw/zinc/92/75/07/771927507.db2.gz OJHHBZHZAMTFSW-BYPYZUCNSA-N -1 2 316.225 0.177 20 10 DCCDLM Cc1cc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)ccc1O ZINC000148138887 605200000 /nfs/dbraw/zinc/20/00/00/605200000.db2.gz SPDSIUJTCIHQDA-UHFFFAOYSA-N -1 2 311.319 0.783 20 10 DCCDLM Cc1nn(C)cc1S(=O)(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000806632032 670323369 /nfs/dbraw/zinc/32/33/69/670323369.db2.gz CHIAQDQLLWCTPA-UHFFFAOYSA-N -1 2 311.319 0.933 20 10 DCCDLM O=C([O-])[C@H]1C[C@@H](O)C[N@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001601773721 1168872536 /nfs/dbraw/zinc/87/25/36/1168872536.db2.gz UXFLGIAOTKSHGZ-PSASIEDQSA-N -1 2 316.697 0.974 20 10 DCCDLM O=C([O-])[C@H]1C[C@@H](O)C[N@@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001601773721 1168872549 /nfs/dbraw/zinc/87/25/49/1168872549.db2.gz UXFLGIAOTKSHGZ-PSASIEDQSA-N -1 2 316.697 0.974 20 10 DCCDLM O=C(N[C@@H](CO)Cc1c[nH]cn1)c1cc(O)c(O)c(Cl)c1 ZINC001193626022 773091152 /nfs/dbraw/zinc/09/11/52/773091152.db2.gz QYMFNGGZTUGFRX-SECBINFHSA-N -1 2 311.725 0.808 20 10 DCCDLM Cn1nc(C(=O)[O-])cc1C(=O)Nc1nc(C2=S=CC=C2)n[nH]1 ZINC001594567158 955850630 /nfs/dbraw/zinc/85/06/30/955850630.db2.gz GKSJNISVETXSDN-UHFFFAOYSA-N -1 2 318.318 0.114 20 10 DCCDLM NC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1Cc1c(O)cccc1Br ZINC000895371941 662176813 /nfs/dbraw/zinc/17/68/13/662176813.db2.gz ZWVFXXAUWQLLHH-XCBNKYQSSA-N -1 2 315.167 0.575 20 10 DCCDLM C[N@H+](CC(=O)N1CCOCC1)Cc1cc(F)c(F)cc1O ZINC001142508917 768648184 /nfs/dbraw/zinc/64/81/84/768648184.db2.gz PSSBPFXMPMQOLT-UHFFFAOYSA-N -1 2 300.305 0.961 20 10 DCCDLM O=C([O-])CN(Cc1n[nH]c(=O)[nH]1)Cc1cc(Cl)ccc1O ZINC001602060425 1168979076 /nfs/dbraw/zinc/97/90/76/1168979076.db2.gz YTCGYQHKBSYEBB-UHFFFAOYSA-N -1 2 312.713 0.956 20 10 DCCDLM