smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[NH+]1CC[C@]2(C1)CCCCN(C(=O)[C@@H]1C[N@H+](C)CCO1)C2 ZINC001045925806 753372442 /nfs/dbraw/zinc/37/24/42/753372442.db2.gz UWROTZNWDQNHCF-WMZOPIPTSA-N 0 2 319.449 0.655 20 30 DCEDLN N#Cc1nccc(N2CC[C@@H](NC(=O)C(F)C(F)(F)F)C2)n1 ZINC001096490815 755149787 /nfs/dbraw/zinc/14/97/87/755149787.db2.gz FKFXHSONBLKKLQ-GMSGAONNSA-N 0 2 317.246 0.944 20 30 DCEDLN N#Cc1nccc(N2CC[C@@H](NC(=O)[C@@H](F)C(F)(F)F)C2)n1 ZINC001096490815 755149792 /nfs/dbraw/zinc/14/97/92/755149792.db2.gz FKFXHSONBLKKLQ-GMSGAONNSA-N 0 2 317.246 0.944 20 30 DCEDLN C#CCCN1CC2(C1)CN(C(=O)C(F)C(F)(F)F)CCO2 ZINC001053262812 755979446 /nfs/dbraw/zinc/97/94/46/755979446.db2.gz CYLYFUKALRRRSX-SNVBAGLBSA-N 0 2 308.275 0.823 20 30 DCEDLN C[C@H](CCNC(=O)C(F)C(F)(F)F)Nc1ccnc(C#N)n1 ZINC001099741979 762997970 /nfs/dbraw/zinc/99/79/70/762997970.db2.gz GLGFCGBEQRCNEY-GMSGAONNSA-N 0 2 319.262 0.977 20 30 DCEDLN C[C@H](CCNC(=O)[C@@H](F)C(F)(F)F)Nc1ccnc(C#N)n1 ZINC001099741979 762997975 /nfs/dbraw/zinc/99/79/75/762997975.db2.gz GLGFCGBEQRCNEY-GMSGAONNSA-N 0 2 319.262 0.977 20 30 DCEDLN C=CCOCC(=O)N[C@@H]1CC[C@H](C)[N@@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001131945756 764143033 /nfs/dbraw/zinc/14/30/33/764143033.db2.gz ACGUMUFOLCPQEI-WDEREUQCSA-N 0 2 309.370 0.182 20 30 DCEDLN C=CCOCC(=O)N[C@@H]1CC[C@H](C)[N@H+](Cc2n[nH]c(=O)[n-]2)C1 ZINC001131945756 764143035 /nfs/dbraw/zinc/14/30/35/764143035.db2.gz ACGUMUFOLCPQEI-WDEREUQCSA-N 0 2 309.370 0.182 20 30 DCEDLN C=CC[C@H](C)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001144027523 766770494 /nfs/dbraw/zinc/77/04/94/766770494.db2.gz QNOYQQSMZFPKOE-JQWIXIFHSA-N 0 2 322.365 0.240 20 30 DCEDLN C=CC[C@H](C)C(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001144027523 766770500 /nfs/dbraw/zinc/77/05/00/766770500.db2.gz QNOYQQSMZFPKOE-JQWIXIFHSA-N 0 2 322.365 0.240 20 30 DCEDLN CN(C)c1ccc(CNc2[nH]c(=O)n(C)c(=O)c2C#N)cc1F ZINC001120810911 767231687 /nfs/dbraw/zinc/23/16/87/767231687.db2.gz SHHCNAPNCWSUFS-UHFFFAOYSA-N 0 2 317.324 0.762 20 30 DCEDLN C#CCN(CC#C)c1nnc(-c2n[nH]c(Cl)n2)n1CCOC ZINC001122357181 767782199 /nfs/dbraw/zinc/78/21/99/767782199.db2.gz DJNJQUUVQTZUFL-UHFFFAOYSA-N 0 2 319.756 0.436 20 30 DCEDLN C=C(C)CCC(=O)NC[C@H]1CN(Cc2n[nH]c(=O)[nH]2)CCCO1 ZINC001149795854 768862249 /nfs/dbraw/zinc/86/22/49/768862249.db2.gz HGMUGIPYBKHQRM-LBPRGKRZSA-N 0 2 323.397 0.574 20 30 DCEDLN CC(C)C#CC(=O)N1CC[C@H]2C[N@H+](Cc3n[nH]c(=O)[n-]3)C[C@H]21 ZINC001187841364 772232017 /nfs/dbraw/zinc/23/20/17/772232017.db2.gz XNQFWKJVPRHYNH-NWDGAFQWSA-N 0 2 303.366 0.202 20 30 DCEDLN CC(C)C#CC(=O)N1CC[C@H]2C[N@@H+](Cc3n[nH]c(=O)[n-]3)C[C@H]21 ZINC001187841364 772232019 /nfs/dbraw/zinc/23/20/19/772232019.db2.gz XNQFWKJVPRHYNH-NWDGAFQWSA-N 0 2 303.366 0.202 20 30 DCEDLN Cn1c(=O)[nH]c(NCCCSc2nccs2)c(C#N)c1=O ZINC001162438234 772372200 /nfs/dbraw/zinc/37/22/00/772372200.db2.gz UTDFJWUSPZFWLQ-UHFFFAOYSA-N 0 2 323.403 0.996 20 30 DCEDLN C#CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O ZINC001191035420 772712450 /nfs/dbraw/zinc/71/24/50/772712450.db2.gz HMVQRMXACPKTTO-UHFFFAOYSA-N 0 2 316.766 0.836 20 30 DCEDLN CC(C)(O)C#Cc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC001191188874 772738250 /nfs/dbraw/zinc/73/82/50/772738250.db2.gz KUFQBVXDQABODK-UHFFFAOYSA-N 0 2 300.318 0.563 20 30 DCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1cnccc1Cl ZINC001192921198 772975910 /nfs/dbraw/zinc/97/59/10/772975910.db2.gz KGSUMRRPERQQPN-QMMMGPOBSA-N 0 2 303.727 0.469 20 30 DCEDLN COC(=O)c1ncc(=O)[nH]c1NC(=O)c1cccc(C#N)c1O ZINC001193658149 773099316 /nfs/dbraw/zinc/09/93/16/773099316.db2.gz VJDWJMYZBZMLSC-UHFFFAOYSA-N 0 2 314.257 0.798 20 30 DCEDLN C[C@@H]1C[N@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1NC(=O)C#CC(C)(C)C ZINC001206951098 773146527 /nfs/dbraw/zinc/14/65/27/773146527.db2.gz XHQHSTZBBCERNP-GHMZBOCLSA-N 0 2 305.382 0.496 20 30 DCEDLN C[C@@H]1C[N@@H+](Cc2n[nH]c(=O)[n-]2)C[C@H]1NC(=O)C#CC(C)(C)C ZINC001206951098 773146530 /nfs/dbraw/zinc/14/65/30/773146530.db2.gz XHQHSTZBBCERNP-GHMZBOCLSA-N 0 2 305.382 0.496 20 30 DCEDLN CCOC(=O)[C@H](C#N)NS(=O)(=O)c1cccc2nccnc21 ZINC001195000706 773304707 /nfs/dbraw/zinc/30/47/07/773304707.db2.gz PUZPWRILWILYTG-JTQLQIEISA-N 0 2 320.330 0.363 20 30 DCEDLN COC(=O)c1cncc(S(=O)(=O)Nc2cncc(C#N)c2)c1 ZINC001201842279 774564974 /nfs/dbraw/zinc/56/49/74/774564974.db2.gz SAIJGCPCKXVVGP-UHFFFAOYSA-N 0 2 318.314 0.936 20 30 DCEDLN CC#CC[N@@H+]1CC[C@@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])C[C@H]21 ZINC001042015028 777639974 /nfs/dbraw/zinc/63/99/74/777639974.db2.gz BEQQQFZKDVIWKO-CHWSQXEVSA-N 0 2 302.378 0.983 20 30 DCEDLN CC#CC[N@H+]1CC[C@@H]2CCN(C(=O)c3[nH]nc(C)c3[O-])C[C@H]21 ZINC001042015028 777639977 /nfs/dbraw/zinc/63/99/77/777639977.db2.gz BEQQQFZKDVIWKO-CHWSQXEVSA-N 0 2 302.378 0.983 20 30 DCEDLN COC(=O)[C@H](CNc1[nH]c(=O)n(C)c(=O)c1C#N)CC(C)C ZINC001412869562 942117638 /nfs/dbraw/zinc/11/76/38/942117638.db2.gz LNEVOPVUZNSCAS-VIFPVBQESA-N 0 2 308.338 0.192 20 30 DCEDLN CC(C)[C@@H](CO)[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C(C)C ZINC001412894669 942128341 /nfs/dbraw/zinc/12/83/41/942128341.db2.gz JWWKNNPKHQDMSX-NEPJUHHUSA-N 0 2 308.382 0.646 20 30 DCEDLN N#CCOc1ccccc1C(=O)NCc1nc(O)cc(=O)[nH]1 ZINC001413337200 942903654 /nfs/dbraw/zinc/90/36/54/942903654.db2.gz CKSSTIVDQNGGMW-UHFFFAOYSA-N 0 2 300.274 0.720 20 30 DCEDLN N#Cc1cncc(N2CCN(C(=O)C(F)C(F)(F)F)CC2)n1 ZINC001056052514 943187874 /nfs/dbraw/zinc/18/78/74/943187874.db2.gz FOTINNGZGNXZPV-SNVBAGLBSA-N 0 2 317.246 0.897 20 30 DCEDLN N#Cc1cncc(N2CCN(C(=O)[C@@H](F)C(F)(F)F)CC2)n1 ZINC001056052514 943187877 /nfs/dbraw/zinc/18/78/77/943187877.db2.gz FOTINNGZGNXZPV-SNVBAGLBSA-N 0 2 317.246 0.897 20 30 DCEDLN C#CCN(CC(=O)[O-])C(=O)[C@H](C(CC)CC)[NH+]1CCOCC1 ZINC001602679374 971260105 /nfs/dbraw/zinc/26/01/05/971260105.db2.gz ORRYYIVNJWDWBI-HNNXBMFYSA-N 0 2 310.394 0.670 20 30 DCEDLN CC#CC[N@H+](CCNC(=O)[C@@H]1CCCC[NH+]1CC)CCOC ZINC001279056376 946775008 /nfs/dbraw/zinc/77/50/08/946775008.db2.gz 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C[C@@H](C[C@@H](O)c1cccs1)Nc1[nH]c(=O)n(C)c(=O)c1C#N ZINC001365222675 950761792 /nfs/dbraw/zinc/76/17/92/950761792.db2.gz DCUQGYVQSBQYFR-WCBMZHEXSA-N 0 2 320.374 0.931 20 30 DCEDLN Cn1c(=O)[nH]c(NCc2ccc3c(c2)OCO3)c(C#N)c1=O ZINC001365221694 950764032 /nfs/dbraw/zinc/76/40/32/950764032.db2.gz STCXKKNMZYZGPS-UHFFFAOYSA-N 0 2 300.274 0.286 20 30 DCEDLN CCC(=O)N1CC[C@@H](C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)C1 ZINC001342557483 953294980 /nfs/dbraw/zinc/29/49/80/953294980.db2.gz IBDUMSGMSHWYQP-MNOVXSKESA-N 0 2 302.334 0.570 20 30 DCEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCCN(C2CC2)C1=O ZINC001342975262 953315688 /nfs/dbraw/zinc/31/56/88/953315688.db2.gz QKRUGNKTXHKFOL-VXGBXAGGSA-N 0 2 314.345 0.713 20 30 DCEDLN Cc1cc([C@@H]2CCCN2c2[nH]c(=O)n(C)c(=O)c2C#N)no1 ZINC001413869104 956458702 /nfs/dbraw/zinc/45/87/02/956458702.db2.gz LJBJWDJWZQQMTM-NSHDSACASA-N 0 2 301.306 0.583 20 30 DCEDLN C=C[C@@](C)(O)CC(=O)NC1CN(C(=O)C(F)C(F)(F)F)C1 ZINC001356756248 956991377 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Cc1n[nH]cc1C1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)CC1 ZINC001363156322 960500187 /nfs/dbraw/zinc/50/01/87/960500187.db2.gz JHEVITDGEDDPPL-UHFFFAOYSA-N 0 2 314.349 0.361 20 30 DCEDLN Cc1cc(C#N)c(=O)[n-]c1C(=O)NCc1coc(C[NH+](C)C)n1 ZINC001363633643 961592622 /nfs/dbraw/zinc/59/26/22/961592622.db2.gz SWMYICKZKDCEDH-UHFFFAOYSA-N 0 2 315.333 0.947 20 30 DCEDLN Cc1ccc([C@H](O)CNc2[nH]c(=O)n(C)c(=O)c2C#N)cc1 ZINC001363724870 961763632 /nfs/dbraw/zinc/76/36/32/961763632.db2.gz BBMIYUYSURHXJI-GFCCVEGCSA-N 0 2 300.318 0.399 20 30 DCEDLN CC(C)[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C(=O)N1CCCC1 ZINC001363734041 961783506 /nfs/dbraw/zinc/78/35/06/961783506.db2.gz UYRQLKJKQXKKJG-NSHDSACASA-N 0 2 319.365 0.004 20 30 DCEDLN C[C@H](C#N)C(=O)N1CCO[C@](C)(CNC(=O)c2[nH]ncc2F)C1 ZINC001371904847 967432511 /nfs/dbraw/zinc/43/25/11/967432511.db2.gz CUYWLZWNFINQNB-YMTOWFKASA-N 0 2 323.328 0.056 20 30 DCEDLN N#Cc1cc(C(=O)N2CC(NC(=O)C(F)C(F)(F)F)C2)c[nH]1 ZINC001389233844 989010694 /nfs/dbraw/zinc/01/06/94/989010694.db2.gz 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