smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCS[C@H](C)[C@H]1C ZINC001339868743 1337087222 /nfs/dbraw/zinc/08/72/22/1337087222.db2.gz XIMGAOOTLQJELR-RKDXNWHRSA-N -1 2 339.856 2.233 10 30 EEEELM C[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C#N)s2)[C@H]1c1ccccc1 ZINC000373820740 466931510 /nfs/dbraw/zinc/93/15/10/466931510.db2.gz YTHHNSSLJZONBP-GDBMZVCRSA-N -1 2 347.465 2.343 10 30 EEEELM Cc1cc(Cl)cc(C[N@H+](CCC#N)CCN2CCOCC2)c1O ZINC000183373165 464856528 /nfs/dbraw/zinc/85/65/28/464856528.db2.gz FDSVJGFLHYMUAZ-UHFFFAOYSA-N -1 2 337.851 2.402 10 30 EEEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CC[C@]2(CC2(F)F)C1 ZINC001262990835 1322417737 /nfs/dbraw/zinc/41/77/37/1322417737.db2.gz PQBSXBFSXGVYIW-LBPRGKRZSA-N -1 2 341.753 2.138 10 30 EEEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCc2ccccc2C1 ZINC001262990951 1322417815 /nfs/dbraw/zinc/41/78/15/1322417815.db2.gz UODHCYTVMOUQLN-UHFFFAOYSA-N -1 2 341.806 2.465 10 30 EEEELM C=C(C)C(C)(C)C(=O)NC[C@H]1CC[N@H+]1Cc1cc(=O)[nH]c(C2CC2)n1 ZINC001323277351 1333429804 /nfs/dbraw/zinc/42/98/04/1333429804.db2.gz KWJKLIZXEOZXBI-OAHLLOKOSA-N -1 2 344.459 2.352 10 30 EEEELM CSc1[n-]c(=O)c(C(=O)Nc2cc(C#N)ccc2O)cc1C#N ZINC000748411254 577961311 /nfs/dbraw/zinc/96/13/11/577961311.db2.gz ZZIRDSJGJPOOOV-UHFFFAOYSA-N -1 2 326.337 2.210 10 30 EEEELM Cc1[nH+]c(C)c(C(C)N=Nc2ccc(C(=O)[O-])cn2)cc1C(=O)[O-] ZINC000776726967 577466495 /nfs/dbraw/zinc/46/64/95/577466495.db2.gz XFBATHBBMMYEHB-UHFFFAOYSA-N -1 2 328.328 2.326 10 30 EEEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N(CCC#N)CC1CC1 ZINC001262990642 1322417607 /nfs/dbraw/zinc/41/76/07/1322417607.db2.gz JCEVUWULHMAWDX-UHFFFAOYSA-N -1 2 332.799 2.033 10 30 EEEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N(C)Cc1ccc(C)o1 ZINC001262991089 1322417693 /nfs/dbraw/zinc/41/76/93/1322417693.db2.gz YVCAYCOENRTDSA-UHFFFAOYSA-N -1 2 333.783 2.440 10 30 EEEELM CSc1[nH]c(=O)c(C(=O)[N-]OCCOc2ccccc2)cc1C#N ZINC001180639816 800506278 /nfs/dbraw/zinc/50/62/78/800506278.db2.gz OWXGSTONYXYOJY-UHFFFAOYSA-N -1 2 345.380 2.121 10 30 EEEELM N#Cc1cccc(O[N-]C(=O)C2=NN(c3ccccc3F)CC2=O)c1 ZINC001454682919 1107503867 /nfs/dbraw/zinc/50/38/67/1107503867.db2.gz NHBNFMVOWHVLQI-UHFFFAOYSA-N -1 2 338.298 2.312 10 30 EEEELM C=C(C)C(C)(C)C(=O)NC[C@@H]1CC[N@H+]1Cc1cc(=O)[nH]c(C2CC2)n1 ZINC001323277348 1333429748 /nfs/dbraw/zinc/42/97/48/1333429748.db2.gz KWJKLIZXEOZXBI-HNNXBMFYSA-N -1 2 344.459 2.352 10 30 EEEELM C[C@H](C[NH+]1CCOCC1)NC(=O)c1cc(O)cc(C(F)(F)F)c1 ZINC000328592710 465063824 /nfs/dbraw/zinc/06/38/24/465063824.db2.gz KWCWTPUPYPZHPG-SNVBAGLBSA-N -1 2 332.322 2.436 10 30 EEEELM C[N@H+]1CC[C@H](NS(=O)(=O)c2ccc(C#N)s2)[C@H]1c1ccccc1 ZINC000373820741 466931625 /nfs/dbraw/zinc/93/16/25/466931625.db2.gz YTHHNSSLJZONBP-GOEBONIOSA-N -1 2 347.465 2.343 10 30 EEEELM CSc1[nH]c(=O)c(C(=O)[N-]OCc2ccc(F)cc2)cc1C#N ZINC000757602852 577861065 /nfs/dbraw/zinc/86/10/65/577861065.db2.gz FBTPPJMMKOZFHB-UHFFFAOYSA-N -1 2 333.344 2.381 10 30 EEEELM N#Cc1cc(S(=O)(=O)Nc2ccc3nn[nH]c3c2)ccc1Cl ZINC000130811139 462777218 /nfs/dbraw/zinc/77/72/18/462777218.db2.gz PIKLMXWQZLQZAF-UHFFFAOYSA-N -1 2 333.760 2.284 10 30 EEEELM C=CCN(CCc1ccccc1)c1nnc(-c2n[nH]c(Cl)n2)n1C ZINC001350422713 1337708446 /nfs/dbraw/zinc/70/84/46/1337708446.db2.gz HGGVFVBQYZXYDG-UHFFFAOYSA-N -1 2 343.822 2.489 10 30 EEEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CC2(CCC2)OC[C@H]1C ZINC001339209547 1336975690 /nfs/dbraw/zinc/97/56/90/1336975690.db2.gz BDZVZWAOJXPLDK-SNVBAGLBSA-N -1 2 349.826 2.050 10 30 EEEELM Cc1cccc(S(=O)(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)c1C#N ZINC000133764100 675415766 /nfs/dbraw/zinc/41/57/66/675415766.db2.gz JIINDIMRTIZTPE-UHFFFAOYSA-N -1 2 333.325 2.281 10 30 EEEELM CSc1[nH]c(=O)c(C(=O)[N-]OCCCC(F)(F)F)cc1C#N ZINC000871212214 1201101349 /nfs/dbraw/zinc/10/13/49/1201101349.db2.gz KYKQARIMAAPVNZ-UHFFFAOYSA-N -1 2 335.307 2.385 10 30 EEEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CC[C@@]2(CC2(F)F)C1 ZINC001262990834 1322417500 /nfs/dbraw/zinc/41/75/00/1322417500.db2.gz PQBSXBFSXGVYIW-GFCCVEGCSA-N -1 2 341.753 2.138 10 30 EEEELM C[N@H+]1CC[C@@H](NS(=O)(=O)c2ccc(C#N)s2)[C@@H]1c1ccccc1 ZINC000373820743 466932098 /nfs/dbraw/zinc/93/20/98/466932098.db2.gz YTHHNSSLJZONBP-ZBFHGGJFSA-N -1 2 347.465 2.343 10 30 EEEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCOC2(CCCC2)C1 ZINC001262990874 1322417954 /nfs/dbraw/zinc/41/79/54/1322417954.db2.gz RHUNTZUHBXCMLJ-UHFFFAOYSA-N -1 2 349.826 2.052 10 30 EEEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCS[C@@H](C)[C@H]1C ZINC001339868740 1337087328 /nfs/dbraw/zinc/08/73/28/1337087328.db2.gz XIMGAOOTLQJELR-BDAKNGLRSA-N -1 2 339.856 2.233 10 30 EEEELM C#CC[C@@H]1CCCN(c2nnc(-c3n[nH]c(Cl)n3)n2CC=C)C1 ZINC001262990827 1322417535 /nfs/dbraw/zinc/41/75/35/1322417535.db2.gz PJXVPKQSGBITJL-LLVKDONJSA-N -1 2 331.811 2.142 10 30 EEEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CC2(CCC2)OC[C@@H]1C ZINC001339209543 1336975657 /nfs/dbraw/zinc/97/56/57/1336975657.db2.gz BDZVZWAOJXPLDK-JTQLQIEISA-N -1 2 349.826 2.050 10 30 EEEELM C=CCCCC(=O)N(C)C[C@@H]1CC[N@H+]1Cc1cc(=O)[nH]c(C2CC2)n1 ZINC001691656608 1193603284 /nfs/dbraw/zinc/60/32/84/1193603284.db2.gz KWKADJFEQDMANJ-INIZCTEOSA-N -1 2 344.459 2.449 10 30 EEEELM O=[N+]([O-])c1ccc([O-])c(C=NN=Cc2cc([N+](=O)[O-])ccc2O)c1 ZINC000242687534 258000611 /nfs/dbraw/zinc/00/06/11/258000611.db2.gz ULNJZDPQMMBRNH-UHFFFAOYSA-N -1 2 330.256 2.367 10 30 EEEELM C=CCCCC(=O)N(C)C[C@H]1CC[N@H+]1Cc1cc(=O)[nH]c(C2CC2)n1 ZINC001691656609 1193603441 /nfs/dbraw/zinc/60/34/41/1193603441.db2.gz KWKADJFEQDMANJ-MRXNPFEDSA-N -1 2 344.459 2.449 10 30 EEEELM CC(=O)c1cc(F)c([O-])c(NC(=O)c2[nH]c(=O)c(C#N)cc2C)c1 ZINC001303886525 1331368913 /nfs/dbraw/zinc/36/89/13/1331368913.db2.gz XOPRVRMMZYKXAY-UHFFFAOYSA-N -1 2 329.287 2.267 10 30 EEEELM C[N@H+]1CC[C@H](NS(=O)(=O)c2ccc(C#N)s2)[C@@H]1c1ccccc1 ZINC000373820742 466932034 /nfs/dbraw/zinc/93/20/34/466932034.db2.gz YTHHNSSLJZONBP-HOCLYGCPSA-N -1 2 347.465 2.343 10 30 EEEELM C=CCO[N-]C(=O)C1=NN(c2ccccc2C(F)(F)F)CC1=O ZINC001635646484 1352650157 /nfs/dbraw/zinc/65/01/57/1352650157.db2.gz NZYPZBDMXKEXGX-UHFFFAOYSA-N -1 2 327.262 2.444 10 30 EEEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCS[C@H](C)[C@@H]1C ZINC001339868741 1337087456 /nfs/dbraw/zinc/08/74/56/1337087456.db2.gz XIMGAOOTLQJELR-DTWKUNHWSA-N -1 2 339.856 2.233 10 30 EEEELM C[C@@H](C[NH+]1CCOCC1)NC(=O)c1cc(O)cc(C(F)(F)F)c1 ZINC000328592709 465064276 /nfs/dbraw/zinc/06/42/76/465064276.db2.gz KWCWTPUPYPZHPG-JTQLQIEISA-N -1 2 332.322 2.436 10 30 EEEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCS[C@@H](C)[C@@H]1C ZINC001339868742 1337087367 /nfs/dbraw/zinc/08/73/67/1337087367.db2.gz XIMGAOOTLQJELR-IUCAKERBSA-N -1 2 339.856 2.233 10 30 EEEELM N#Cc1cccc(C2(NC(=O)c3cccc4[nH]nnc43)CCOCC2)c1 ZINC000598245381 468805064 /nfs/dbraw/zinc/80/50/64/468805064.db2.gz GHJAHRNWCWSDNH-UHFFFAOYSA-N -1 2 347.378 2.265 10 30 EEEELM C#CC[C@H]1CCCN(c2nnc(-c3n[nH]c(Cl)n3)n2CC=C)C1 ZINC001262990828 1322417984 /nfs/dbraw/zinc/41/79/84/1322417984.db2.gz PJXVPKQSGBITJL-NSHDSACASA-N -1 2 331.811 2.142 10 30 EEEELM CC(C)(C)OC(=O)N=C(NCCCC(=O)[O-])NC(=O)OC(C)(C)C ZINC000139423622 463323534 /nfs/dbraw/zinc/32/35/34/463323534.db2.gz RXVHNZVHLYSEEX-UHFFFAOYSA-N -1 2 345.396 2.257 10 30 EEEELM