smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000024716569 202119653 /nfs/dbraw/zinc/11/96/53/202119653.db2.gz GBJFVPWFKIWWCH-LCYFTJDESA-N 1 1 340.901 3.841 40 10 EHCBMO C[C@@H]1c2ccsc2CC[N@@H+]1Cc1ccc(N2CCOCC2)c(F)c1 ZINC000019498356 563856292 /nfs/dbraw/zinc/85/62/92/563856292.db2.gz DBEPYPKHFHLPLH-CQSZACIVSA-N 1 1 346.471 3.843 40 10 EHCBMO Cc1cccc(/C=C2\SC(=S)N(C[NH+]3CCCCC3)C2=O)c1 ZINC000013477025 564020017 /nfs/dbraw/zinc/02/00/17/564020017.db2.gz VIZOVBRKKCXFMJ-PTNGSMBKSA-N 1 1 332.494 3.640 40 10 EHCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nnc(-c4ccccc4)o3)C2)cc1 ZINC000049169312 204370189 /nfs/dbraw/zinc/37/01/89/204370189.db2.gz ILGZDBPGOMCIBO-SFHVURJKSA-N 1 1 348.450 3.792 40 10 biogenic,in-vitro EHCBMO COc1ccc(O)c(C[N@H+](Cc2ccccc2)C[C@H]2CCCO2)c1 ZINC000013993304 201056807 /nfs/dbraw/zinc/05/68/07/201056807.db2.gz MZXYCYOTIUBLTD-LJQANCHMSA-N 1 1 327.424 3.582 40 10 EHCBMO C[C@H]1c2ccsc2CC[N@@H+]1Cc1ccc(N2CCOCC2)c(F)c1 ZINC000019498355 563856199 /nfs/dbraw/zinc/85/61/99/563856199.db2.gz DBEPYPKHFHLPLH-AWEZNQCLSA-N 1 1 346.471 3.843 40 10 EHCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nc4ccccc4n3C)C2)cc1 ZINC000049171172 204369130 /nfs/dbraw/zinc/36/91/30/204369130.db2.gz DEMQVGXRSFTSQK-KRWDZBQOSA-N 1 1 334.467 3.629 40 10 biogenic,in-vitro EHCBMO Cc1ccc2[nH]c([C@H]3CC[N@H+](Cc4ccc(N(C)C)cc4)C3)nc2c1 ZINC000035446552 213028951 /nfs/dbraw/zinc/02/89/51/213028951.db2.gz VBFNHFCZDZPFPB-KRWDZBQOSA-N 1 1 334.467 3.927 40 10 biogenic,in-vitro EHCBMO Cc1ccc2nc([C@H]3CC[N@@H+](Cc4ccc(N(C)C)cc4)C3)[nH]c2c1 ZINC000035446552 213028955 /nfs/dbraw/zinc/02/89/55/213028955.db2.gz VBFNHFCZDZPFPB-KRWDZBQOSA-N 1 1 334.467 3.927 40 10 biogenic,in-vitro EHCBMO Cc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(N(C)C)cc4)C3)[nH]c2c1 ZINC000035446552 213028960 /nfs/dbraw/zinc/02/89/60/213028960.db2.gz VBFNHFCZDZPFPB-KRWDZBQOSA-N 1 1 334.467 3.927 40 10 biogenic,in-vitro EHCBMO COc1cc(C[NH+]2CCCCC2)c([O-])c(C[NH+]2CCCCC2)c1C ZINC000001698423 564099062 /nfs/dbraw/zinc/09/90/62/564099062.db2.gz BTEHGRVSKDQJME-UHFFFAOYSA-N 1 1 332.488 3.681 40 10 EHCBMO Oc1cc2c(cc1O)[C@H](c1cc3ccccc3nc1Cl)[NH2+]CC2 ZINC000016525701 563814555 /nfs/dbraw/zinc/81/45/55/563814555.db2.gz HQDJBWRYONJURJ-QGZVFWFLSA-N 1 1 326.783 3.535 40 10 EHCBMO Cc1ccc(C[N@@H+](CCCn2ccnc2)Cc2ccccc2O)o1 ZINC000043277746 563925508 /nfs/dbraw/zinc/92/55/08/563925508.db2.gz FPZKZKHCMIDEFG-UHFFFAOYSA-N 1 1 325.412 3.583 40 10 EHCBMO C[N+](C)([O-])CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c21 ZINC000005493359 563534934 /nfs/dbraw/zinc/53/49/34/563534934.db2.gz BPLWOBZXURAQJT-UHFFFAOYSA-N 1 1 340.383 3.672 40 10 EHCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nc4cc(F)ccc4[nH]3)C2)cc1 ZINC000049169000 564032560 /nfs/dbraw/zinc/03/25/60/564032560.db2.gz NJBSSJMSDXZFEO-HNNXBMFYSA-N 1 1 338.430 3.758 40 10 biogenic,in-vitro EHCBMO CN(C)c1ccc(C[N@@H+]2CC[C@H](c3nc4ccc(F)cc4[nH]3)C2)cc1 ZINC000049169000 564032561 /nfs/dbraw/zinc/03/25/61/564032561.db2.gz NJBSSJMSDXZFEO-HNNXBMFYSA-N 1 1 338.430 3.758 40 10 biogenic,in-vitro EHCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nc4ccc(F)cc4[nH]3)C2)cc1 ZINC000049169000 564032562 /nfs/dbraw/zinc/03/25/62/564032562.db2.gz NJBSSJMSDXZFEO-HNNXBMFYSA-N 1 1 338.430 3.758 40 10 biogenic,in-vitro EHCBMO [O-]c1c(C[NH2+]Cc2ccccc2)cc(O)cc1C[NH2+]Cc1ccccc1 ZINC000001594715 563395443 /nfs/dbraw/zinc/39/54/43/563395443.db2.gz BYIQYSACADWRSF-UHFFFAOYSA-N 1 1 348.446 3.677 40 10 EHCBMO O[C@]1(c2ccccc2)CC[N@@H+](Cc2ccc(N3CCCC3)c(F)c2)C1 ZINC000012241270 211328617 /nfs/dbraw/zinc/32/86/17/211328617.db2.gz QLWAQEKGPVBMCK-OAQYLSRUSA-N 1 1 340.442 3.519 40 10 EHCBMO Oc1cc2c(cc1O)[C@@H](c1cc3ccccc3nc1Cl)[NH2+]CC2 ZINC000016525703 563814518 /nfs/dbraw/zinc/81/45/18/563814518.db2.gz HQDJBWRYONJURJ-KRWDZBQOSA-N 1 1 326.783 3.535 40 10 EHCBMO O[C@@]1(c2ccccc2)CC[N@@H+](Cc2ccc(N3CCCC3)c(F)c2)C1 ZINC000012241266 211328169 /nfs/dbraw/zinc/32/81/69/211328169.db2.gz QLWAQEKGPVBMCK-NRFANRHFSA-N 1 1 340.442 3.519 40 10 EHCBMO CN(CC[NH+](C)C)N=Nc1c(-c2cccs2)[nH]nc1C(F)(F)F ZINC000004962550 210340812 /nfs/dbraw/zinc/34/08/12/210340812.db2.gz VFMIUJKIOVDCHM-CZIZESTLSA-N 1 1 346.382 3.649 40 10 EHCBMO COc1ccc(O)c(C[N@H+](Cc2ccccc2)C[C@@H]2CCCO2)c1 ZINC000013993301 564087295 /nfs/dbraw/zinc/08/72/95/564087295.db2.gz MZXYCYOTIUBLTD-IBGZPJMESA-N 1 1 327.424 3.582 40 10 EHCBMO CC[NH+](CC)CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000024716572 212435085 /nfs/dbraw/zinc/43/50/85/212435085.db2.gz GBJFVPWFKIWWCH-UKTHLTGXSA-N 1 1 340.901 3.841 40 10 EHCBMO CN(CC[NH+](C)C)N=Nc1c(-c2cccs2)[nH]nc1C(F)(F)F ZINC000104119130 219348437 /nfs/dbraw/zinc/34/84/37/219348437.db2.gz VFMIUJKIOVDCHM-ZZEZOPTASA-N 1 1 346.382 3.649 40 10 EHCBMO Cc1cc(C[N@H+]2CC[C@](O)(c3ccccc3)C2)ccc1N1CCCC1 ZINC000012241313 211328034 /nfs/dbraw/zinc/32/80/34/211328034.db2.gz MHRJBOSTUWYAQF-JOCHJYFZSA-N 1 1 336.479 3.689 40 10 EHCBMO Cc1cc(C[N@H+]2CC[C@@](O)(c3ccccc3)C2)ccc1N1CCCC1 ZINC000012241308 211327743 /nfs/dbraw/zinc/32/77/43/211327743.db2.gz MHRJBOSTUWYAQF-QFIPXVFZSA-N 1 1 336.479 3.689 40 10 EHCBMO