smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(CC(=O)N[C@@H](C)Cc2cccnc2)CC1 ZINC000217355735 351947096 /nfs/dbraw/zinc/94/70/96/351947096.db2.gz ZDZDERMDHOUITH-AWEZNQCLSA-N 0 1 290.411 0.766 50 70 CCIAMN Nc1ncccc1CN1CCC2(C[C@@H](O)CO2)CC1 ZINC000216932331 389134015 /nfs/dbraw/zinc/13/40/15/389134015.db2.gz YTNOYYAUMNWLTK-GFCCVEGCSA-N 0 1 263.341 0.780 50 70 CCIAMN CN1CCN(C)[C@@H](CNC(=O)CCc2cccc(O)c2)C1 ZINC000217626674 351949101 /nfs/dbraw/zinc/94/91/01/351949101.db2.gz ZDYKLSFIAWTSCH-AWEZNQCLSA-N 0 1 291.395 0.687 50 70 CCIAMN c1cncc(-c2nnc(CCNc3ncncn3)[nH]2)c1 ZINC000217992427 351952526 /nfs/dbraw/zinc/95/25/26/351952526.db2.gz NPUYUOIYWGQDOA-UHFFFAOYSA-N 0 1 268.284 0.706 50 70 CCIAMN Cc1nc([C@@H]2CCCN2C(=O)CN2CCOC2=O)n[nH]1 ZINC000217597107 351949292 /nfs/dbraw/zinc/94/92/92/351949292.db2.gz WMIZIEAMZZUZIL-VIFPVBQESA-N 0 1 279.300 0.229 50 70 CCIAMN 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/nfs/dbraw/zinc/95/83/63/351958363.db2.gz XIQLLLSPEKIKGM-MRVPVSSYSA-N 0 1 277.332 0.151 50 70 CCIAMN COC[C@@H]1[C@H](NC(=O)Cc2cnc[nH]2)[C@@H]2CCO[C@H]12 ZINC000218690869 351960776 /nfs/dbraw/zinc/96/07/76/351960776.db2.gz QDUHQPIZDBZTFX-YGNMPJRFSA-N 0 1 265.313 0.118 50 70 CCIAMN O=C(N[C@H]1COC[C@@H]1N1CCCCC1)c1c[nH]c(=O)cn1 ZINC000218255067 389136696 /nfs/dbraw/zinc/13/66/96/389136696.db2.gz MFNLUIXXSMAXKS-RYUDHWBXSA-N 0 1 292.339 0.165 50 70 CCIAMN CCN1CCN(CC(=O)NCc2cc(OC)ccn2)CC1 ZINC000217451950 351947514 /nfs/dbraw/zinc/94/75/14/351947514.db2.gz WOZHWVYDECSVNU-UHFFFAOYSA-N 0 1 292.383 0.344 50 70 CCIAMN OCc1cc2n(n1)CC[N@@H+](CCc1cscn1)C2 ZINC000217355595 351946792 /nfs/dbraw/zinc/94/67/92/351946792.db2.gz PKSNMAIYUNBURL-UHFFFAOYSA-N 0 1 264.354 0.890 50 70 CCIAMN OCc1cc2n(n1)CCN(CCc1cscn1)C2 ZINC000217355595 351946796 /nfs/dbraw/zinc/94/67/96/351946796.db2.gz PKSNMAIYUNBURL-UHFFFAOYSA-N 0 1 264.354 0.890 50 70 CCIAMN C[C@@H](CCC(=O)N(C)Cc1ncc[nH]1)N1CCOCC1 ZINC000218753844 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/nfs/dbraw/zinc/94/99/64/351949964.db2.gz JYQZDZAKPQCQKZ-JTQLQIEISA-N 0 1 275.316 0.193 50 70 CCIAMN O=c1c(CN2CCOCC2)coc([O-])c1C[NH+]1CCCC1 ZINC000218284933 351956355 /nfs/dbraw/zinc/95/63/55/351956355.db2.gz RQAYUVNIDORMSF-UHFFFAOYSA-N 0 1 294.351 0.773 50 70 CCIAMN O=C(N[C@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1)c1cnn[nH]1 ZINC000218259506 351956267 /nfs/dbraw/zinc/95/62/67/351956267.db2.gz LSTWVGHHCPNFSS-YUSALJHKSA-N 0 1 287.323 0.312 50 70 CCIAMN Nc1nc(C2CC(O)C2)cc(N2CCSCC2)n1 ZINC000218657538 351960762 /nfs/dbraw/zinc/96/07/62/351960762.db2.gz ALHVRUHSFOWULC-UHFFFAOYSA-N 0 1 266.370 0.850 50 70 CCIAMN O=C(N[C@@H]1CCOC[C@H]1Oc1ccccn1)c1ncn[nH]1 ZINC000218186508 284072032 /nfs/dbraw/zinc/07/20/32/284072032.db2.gz PYPVWURCDAHYBY-NXEZZACHSA-N 0 1 289.295 0.166 50 70 CCIAMN O=C(N[C@@H]1CCOC[C@H]1Oc1ccccn1)c1nc[nH]n1 ZINC000218186508 284072036 /nfs/dbraw/zinc/07/20/36/284072036.db2.gz PYPVWURCDAHYBY-NXEZZACHSA-N 0 1 289.295 0.166 50 70 CCIAMN COCCc1noc([C@H](C)NC(=O)c2ccncc2O)n1 ZINC000218055947 389135331 /nfs/dbraw/zinc/13/53/31/389135331.db2.gz ANHPOWBTQOHGAA-QMMMGPOBSA-N 0 1 292.295 0.850 50 70 CCIAMN Cc1cc(CNC(=O)c2[nH]c(=O)nc3ccccc32)n[nH]1 ZINC000217421329 351947832 /nfs/dbraw/zinc/94/78/32/351947832.db2.gz YYIZVENOEPBNHN-UHFFFAOYSA-N 0 1 283.291 0.885 50 70 CCIAMN Cc1nc([C@H]2CCCN2C(=O)CN2CCOC2=O)n[nH]1 ZINC000217597192 351949118 /nfs/dbraw/zinc/94/91/18/351949118.db2.gz WMIZIEAMZZUZIL-SECBINFHSA-N 0 1 279.300 0.229 50 70 CCIAMN Cc1nc(CNC(=O)CCCN2CCCCC2=O)n[nH]1 ZINC000217460352 351947948 /nfs/dbraw/zinc/94/79/48/351947948.db2.gz BQXRXLZQTZCDRB-UHFFFAOYSA-N 0 1 279.344 0.522 50 70 CCIAMN O=C(NC[C@]1(O)CCC[NH2+]C1)c1ccc(F)c([O-])c1 ZINC000217133258 351945286 /nfs/dbraw/zinc/94/52/86/351945286.db2.gz YQHUFYVQJSOZIA-ZDUSSCGKSA-N 0 1 268.288 0.376 50 70 CCIAMN CN(Cc1cc(C2CC2)[nH]n1)C(=O)Cn1cc(N)cn1 ZINC000217579981 351949176 /nfs/dbraw/zinc/94/91/76/351949176.db2.gz DGFVGPSATGZUQN-UHFFFAOYSA-N 0 1 274.328 0.724 50 70 CCIAMN CCN1CCN(CC(=O)N[C@H](C)Cc2cccnc2)CC1 ZINC000217355811 351947145 /nfs/dbraw/zinc/94/71/45/351947145.db2.gz ZDZDERMDHOUITH-CQSZACIVSA-N 0 1 290.411 0.766 50 70 CCIAMN OCc1cc2n(n1)CCN(CCc1ccccn1)C2 ZINC000216976729 351944072 /nfs/dbraw/zinc/94/40/72/351944072.db2.gz IUVCULARSHYWHC-UHFFFAOYSA-N 0 1 258.325 0.829 50 70 CCIAMN Cc1nc([C@H](C)NC(=O)COc2cccnc2)n[nH]1 ZINC000218343391 351957227 /nfs/dbraw/zinc/95/72/27/351957227.db2.gz CPGYVYAREZLNGD-QMMMGPOBSA-N 0 1 261.285 0.764 50 70 CCIAMN Cc1cc(C[C@H](C)NC(=O)CCn2nnnc2C)n[nH]1 ZINC000218426540 351958093 /nfs/dbraw/zinc/95/80/93/351958093.db2.gz XIQLLLSPEKIKGM-QMMMGPOBSA-N 0 1 277.332 0.151 50 70 CCIAMN Cc1nc([C@@H](C)NC(=O)CN(C)Cc2ccncc2)n[nH]1 ZINC000217563215 351948994 /nfs/dbraw/zinc/94/89/94/351948994.db2.gz QSDCVFORKFNZMW-SNVBAGLBSA-N 0 1 288.355 0.817 50 70 CCIAMN COCCc1noc([C@@H](C)NC(=O)c2ccncc2O)n1 ZINC000218055886 351954419 /nfs/dbraw/zinc/95/44/19/351954419.db2.gz ANHPOWBTQOHGAA-MRVPVSSYSA-N 0 1 292.295 0.850 50 70 CCIAMN N[C@@H](CO)C(=O)NCc1cc(-c2ccccc2)n[nH]1 ZINC000218417719 351958018 /nfs/dbraw/zinc/95/80/18/351958018.db2.gz CSGCYXNFGWGVQF-NSHDSACASA-N 0 1 260.297 0.013 50 70 CCIAMN O=C(NCc1nnc2n1CCCC2)c1[nH]nc2c1CCC2 ZINC000217761038 262344533 /nfs/dbraw/zinc/34/45/33/262344533.db2.gz VAJVMXNFXYMPCM-UHFFFAOYSA-N 0 1 286.339 0.756 50 70 CCIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)C1CC=CC1 ZINC000218310799 276797666 /nfs/dbraw/zinc/79/76/66/276797666.db2.gz LGVJBWVRCSAJTC-YVECIDJPSA-N 0 1 250.342 0.786 50 70 CCIAMN O=C(CN1CCCC1)NCCc1noc([C@@H]2CCCO2)n1 ZINC000217522241 567947946 /nfs/dbraw/zinc/94/79/46/567947946.db2.gz OIAWHZJIIOYJDP-NSHDSACASA-N 0 1 294.355 0.676 50 70 CCIAMN O=C(NC[C@@]1(O)CCC[NH2+]C1)c1ccc(F)c([O-])c1 ZINC000217133249 351944545 /nfs/dbraw/zinc/94/45/45/351944545.db2.gz YQHUFYVQJSOZIA-CYBMUJFWSA-N 0 1 268.288 0.376 50 70 CCIAMN Cc1cc(N)n(CC(=O)N[C@H](C)c2n[nH]c(C)n2)n1 ZINC000217947574 351952203 /nfs/dbraw/zinc/95/22/03/351952203.db2.gz YBSWXSMEVLNXMN-SSDOTTSWSA-N 0 1 263.305 0.078 50 70 CCIAMN Nc1ncccc1CN1CCC2(C[C@H](O)CO2)CC1 ZINC000216932353 351944098 /nfs/dbraw/zinc/94/40/98/351944098.db2.gz YTNOYYAUMNWLTK-LBPRGKRZSA-N 0 1 263.341 0.780 50 70 CCIAMN O=C(CCC(F)(F)F)N1CCN(Cc2nnc[nH]2)CC1 ZINC000217763940 262344393 /nfs/dbraw/zinc/34/43/93/262344393.db2.gz ZKTBVCQHPOPINL-UHFFFAOYSA-N 0 1 291.277 0.791 50 70 CCIAMN CN(Cc1cc(C2CC2)[nH]n1)C(=O)c1c[nH]c(=O)[nH]1 ZINC000217093260 351945366 /nfs/dbraw/zinc/94/53/66/351945366.db2.gz SIEXLBYAYAFTFX-UHFFFAOYSA-N 0 1 261.285 0.576 50 70 CCIAMN OCc1cc2n(n1)CCCN(c1ncnc3[nH]cnc31)C2 ZINC000217882675 351951448 /nfs/dbraw/zinc/95/14/48/351951448.db2.gz DQPQOMGYCSIHFF-UHFFFAOYSA-N 0 1 285.311 0.452 50 70 CCIAMN Cc1nnc(SCC(=O)NCCCn2ccnn2)[nH]1 ZINC000218234093 351956576 /nfs/dbraw/zinc/95/65/76/351956576.db2.gz CEMWTJVWEYEVPR-UHFFFAOYSA-N 0 1 281.345 0.003 50 70 CCIAMN Cc1n[nH]c(SCC(=O)NCCCn2ccnn2)n1 ZINC000218234093 351956577 /nfs/dbraw/zinc/95/65/77/351956577.db2.gz CEMWTJVWEYEVPR-UHFFFAOYSA-N 0 1 281.345 0.003 50 70 CCIAMN