smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2cc[n+]3cc4c5c(ccc4c(C)c3c2cc1OC)OCO5 ZINC000006069259 206383365 /nfs/dbraw/zinc/38/33/65/206383365.db2.gz TWSZDJCOYVYRGM-UHFFFAOYSA-N 1 0 348.378 3.786 40 10 biogenic,in-vitro EHCBRO C[NH+](C)Cc1cc2c(cc1O)CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21 ZINC000008615413 563633339 /nfs/dbraw/zinc/63/33/39/563633339.db2.gz YNMRNQIMMPMNCA-STHPQGGCSA-N 1 0 327.468 3.879 40 10 EHCBRO CCc1nc2ccccc2c(=O)n1N[N+](CC)=Nc1ccc(C)cc1 ZINC000408720708 563618368 /nfs/dbraw/zinc/61/83/68/563618368.db2.gz XGRUZUQRNFEEPC-UHFFFAOYSA-N 1 0 336.419 3.542 40 10 EHCBRO C[C@@H]1c2ccsc2CC[N@H+]1Cc1ccc(N2CCOCC2)c(F)c1 ZINC000019498356 563856290 /nfs/dbraw/zinc/85/62/90/563856290.db2.gz DBEPYPKHFHLPLH-CQSZACIVSA-N 1 0 346.471 3.843 40 10 EHCBRO CN(C)c1ccc(C[N@@H+]2CC[C@H](c3nnc(-c4ccccc4)o3)C2)cc1 ZINC000049169312 204370184 /nfs/dbraw/zinc/37/01/84/204370184.db2.gz ILGZDBPGOMCIBO-SFHVURJKSA-N 1 0 348.450 3.792 40 10 biogenic,in-vitro EHCBRO C[NH+](C)Cc1cc2c(cc1O)CC[C@@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]21 ZINC000033916351 202271403 /nfs/dbraw/zinc/27/14/03/202271403.db2.gz YNMRNQIMMPMNCA-JIYIMXKPSA-N 1 0 327.468 3.879 40 10 EHCBRO C[C@H](NC(=O)CC1CC[NH+](C)CC1)c1ccc(N2CCCCC2)cc1 ZINC000216904467 241220905 /nfs/dbraw/zinc/22/09/05/241220905.db2.gz ADTQVXDHWDSDIE-KRWDZBQOSA-N 1 0 343.515 3.586 40 10 EHCBRO CSc1nc(C)cc(Nc2ccc(O)c(C[NH+]3CCCCC3)c2)n1 ZINC000001696743 563404273 /nfs/dbraw/zinc/40/42/73/563404273.db2.gz UBNVVYPMYAPCHT-UHFFFAOYSA-N 1 0 344.484 3.942 40 10 in-vitro EHCBRO CCOc1ccc(O)c(C[NH+]2CCC(O)(c3ccc(C)cc3)CC2)c1 ZINC000012344533 563658590 /nfs/dbraw/zinc/65/85/90/563658590.db2.gz JGYUZLJBBOGNPW-UHFFFAOYSA-N 1 0 341.451 3.583 40 10 EHCBRO CCOC(=O)c1ccc(N[N+](=O)c2ccc(C(=O)OCC)cc2)cc1 ZINC000104250050 204102727 /nfs/dbraw/zinc/10/27/27/204102727.db2.gz LOOVRYZFUGHEMF-UHFFFAOYSA-N 1 0 342.351 3.966 40 10 EHCBRO CC(=O)N(Cc1ccccc1)c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000001690390 563403942 /nfs/dbraw/zinc/40/39/42/563403942.db2.gz AFRDADICTHPMDT-UHFFFAOYSA-N 1 0 338.451 3.931 40 10 EHCBRO COc1ccc(O)c(C[N@@H+](Cc2ccccc2)C[C@H]2CCCO2)c1 ZINC000013993304 201056802 /nfs/dbraw/zinc/05/68/02/201056802.db2.gz MZXYCYOTIUBLTD-LJQANCHMSA-N 1 0 327.424 3.582 40 10 EHCBRO C[C@@H](NC(=O)CC1CC[NH+](C)CC1)c1ccc(N2CCCCC2)cc1 ZINC000216904433 241219314 /nfs/dbraw/zinc/21/93/14/241219314.db2.gz ADTQVXDHWDSDIE-QGZVFWFLSA-N 1 0 343.515 3.586 40 10 EHCBRO COc1ccc2c(c1)C(C)(C)C(/C=C/c1cnc(N(C)C)s1)=[N+]2C ZINC000255190762 244048825 /nfs/dbraw/zinc/04/88/25/244048825.db2.gz ZGTOHSMPRONEJS-UHFFFAOYSA-N 1 0 342.488 3.937 40 10 EHCBRO Cc1ccc(C2(O)CC[NH+](Cc3cc(C)cc(C)c3O)CC2)cc1 ZINC000012344514 563658562 /nfs/dbraw/zinc/65/85/62/563658562.db2.gz VLYUYOIMKJHEQK-UHFFFAOYSA-N 1 0 325.452 3.801 40 10 EHCBRO C[C@H]1c2ccsc2CC[N@H+]1Cc1ccc(N2CCOCC2)c(F)c1 ZINC000019498355 563856193 /nfs/dbraw/zinc/85/61/93/563856193.db2.gz DBEPYPKHFHLPLH-AWEZNQCLSA-N 1 0 346.471 3.843 40 10 EHCBRO O=[N+]([O-])c1nccn1CCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000003776958 201580719 /nfs/dbraw/zinc/58/07/19/201580719.db2.gz PHPQZPFHBMMUGX-UHFFFAOYSA-N 1 0 347.378 3.995 40 10 EHCBRO CN(C)c1ccc(C[N@@H+]2CC[C@H](c3nc4ccccc4n3C)C2)cc1 ZINC000049171172 204369123 /nfs/dbraw/zinc/36/91/23/204369123.db2.gz DEMQVGXRSFTSQK-KRWDZBQOSA-N 1 0 334.467 3.629 40 10 biogenic,in-vitro EHCBRO O=[N+](N=c1[nH]onc1-c1ccccc1)c1nonc1-c1ccccc1 ZINC000100052317 219088873 /nfs/dbraw/zinc/08/88/73/219088873.db2.gz ATQXPBYFCCFPHJ-XLNRJJMWSA-N 1 0 334.295 3.712 40 10 EHCBRO Cc1ccc2[nH]c([C@H]3CC[N@@H+](Cc4ccc(N(C)C)cc4)C3)nc2c1 ZINC000035446552 213028948 /nfs/dbraw/zinc/02/89/48/213028948.db2.gz VBFNHFCZDZPFPB-KRWDZBQOSA-N 1 0 334.467 3.927 40 10 biogenic,in-vitro EHCBRO COc1cc(C[NH+]2CCCCC2)c(O)c(C[NH+]2CCCCC2)c1C ZINC000001698423 564099061 /nfs/dbraw/zinc/09/90/61/564099061.db2.gz BTEHGRVSKDQJME-UHFFFAOYSA-N 1 0 332.488 3.681 40 10 EHCBRO Cc1cc(/C=C/c2cc[n+](C)cc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000004932901 210327358 /nfs/dbraw/zinc/32/73/58/210327358.db2.gz LWKDEPPXVRGDJU-UHFFFAOYSA-N 1 0 333.411 3.818 40 10 EHCBRO C[NH+](C)Cc1cc2c(cc1O)CC[C@@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@H]21 ZINC000008615412 563633307 /nfs/dbraw/zinc/63/33/07/563633307.db2.gz YNMRNQIMMPMNCA-ROWPZFDLSA-N 1 0 327.468 3.879 40 10 EHCBRO C[NH+]1CCN(Cc2c(O)ccc3c2OC(C)(C)C2=C3CCCC2)CC1 ZINC000019366410 212022760 /nfs/dbraw/zinc/02/27/60/212022760.db2.gz NZWHFNYKXPCURC-UHFFFAOYSA-N 1 0 342.483 3.638 40 10 EHCBRO Cc1ccc(C[N@H+](CCCn2ccnc2)Cc2ccccc2O)o1 ZINC000043277746 563925507 /nfs/dbraw/zinc/92/55/07/563925507.db2.gz FPZKZKHCMIDEFG-UHFFFAOYSA-N 1 0 325.412 3.583 40 10 EHCBRO COc1ccc(C[NH2+]C2(c3ccccc3)CC2)cc1Cn1cccn1 ZINC000012361864 211355820 /nfs/dbraw/zinc/35/58/20/211355820.db2.gz CHVNUHMOVZDICW-UHFFFAOYSA-N 1 0 333.435 3.719 40 10 EHCBRO Cc1[nH]c2ccc(NC=C3C(C)=NN(c4cccc(C)c4)C3=O)cc2[nH+]1 ZINC000408530061 257898258 /nfs/dbraw/zinc/89/82/58/257898258.db2.gz INISZQCJEYVEQH-BOPFTXTBSA-N 1 0 345.406 3.898 40 10 EHCBRO CN(C)c1ccc(C[N@@H+]2CC[C@H](c3nc4cc(F)ccc4[nH]3)C2)cc1 ZINC000049169000 564032559 /nfs/dbraw/zinc/03/25/59/564032559.db2.gz NJBSSJMSDXZFEO-HNNXBMFYSA-N 1 0 338.430 3.758 40 10 biogenic,in-vitro EHCBRO CCN(CC)c1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006869684 564015173 /nfs/dbraw/zinc/01/51/73/564015173.db2.gz ARKGHYXYYFXTJL-UHFFFAOYSA-N 1 0 342.443 3.643 40 10 EHCBRO CC(=O)c1[s+]c2sc(=Cc3ccccc3Cl)c(=O)n2c1C ZINC000017222266 563840938 /nfs/dbraw/zinc/84/09/38/563840938.db2.gz VOSPTOAMNUGYRV-KPKJPENVSA-N 1 0 336.845 3.987 40 10 EHCBRO CCOc1cccc(C[NH2+][C@@H]2CCC[C@H]2Cc2cc(C)no2)c1O ZINC000012366536 211357500 /nfs/dbraw/zinc/35/75/00/211357500.db2.gz UZOCDWCIAZMTKX-WMLDXEAASA-N 1 0 330.428 3.588 40 10 EHCBRO Oc1cc2c(cc1[C@@H](c1ccc(F)cc1)[NH+]1CCCCC1)OCO2 ZINC000001586977 563394697 /nfs/dbraw/zinc/39/46/97/563394697.db2.gz YMCLEFJCNNJAEA-LJQANCHMSA-N 1 0 329.371 3.835 40 10 EHCBRO O=C1c2ccccc2C(=O)N1N[N+](=Nc1ccccc1)c1ccccc1 ZINC000039271476 563898981 /nfs/dbraw/zinc/89/89/81/563898981.db2.gz ZLTGAWIKNSWYTC-UHFFFAOYSA-N 1 0 343.366 3.894 40 10 EHCBRO CCN(CC)c1ccc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc1 ZINC000016678528 211927596 /nfs/dbraw/zinc/92/75/96/211927596.db2.gz ZXHBVPIDHXNCFS-UHFFFAOYSA-N 1 0 342.483 3.882 40 10 EHCBRO O=C1/C(=C/c2ccccc2)SC(=S)N1C[NH+]1CCCCCC1 ZINC000059488427 564050828 /nfs/dbraw/zinc/05/08/28/564050828.db2.gz LKYGIQFZNVDMHK-QINSGFPZSA-N 1 0 332.494 3.721 40 10 EHCBRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NN3CCOCC3)c2c1 ZINC000255187792 244046426 /nfs/dbraw/zinc/04/64/26/244046426.db2.gz GUKLNQGOXOGWJT-UHFFFAOYSA-N 1 0 343.814 3.709 40 10 EHCBRO O[C@]1(c2ccccc2)CC[N@H+](Cc2ccc(N3CCCC3)c(F)c2)C1 ZINC000012241270 211328613 /nfs/dbraw/zinc/32/86/13/211328613.db2.gz QLWAQEKGPVBMCK-OAQYLSRUSA-N 1 0 340.442 3.519 40 10 EHCBRO Oc1cc2c(cc1[C@H](c1ccc(F)cc1)[NH+]1CCCCC1)OCO2 ZINC000006512627 563570760 /nfs/dbraw/zinc/57/07/60/563570760.db2.gz YMCLEFJCNNJAEA-IBGZPJMESA-N 1 0 329.371 3.835 40 10 EHCBRO O[C@@]1(c2ccccc2)CC[N@H+](Cc2ccc(N3CCCC3)c(F)c2)C1 ZINC000012241266 211328163 /nfs/dbraw/zinc/32/81/63/211328163.db2.gz QLWAQEKGPVBMCK-NRFANRHFSA-N 1 0 340.442 3.519 40 10 EHCBRO CN(CC[NH+](C)C)N=Nc1c(-c2cccs2)n[nH]c1C(F)(F)F ZINC000004962550 210340809 /nfs/dbraw/zinc/34/08/09/210340809.db2.gz VFMIUJKIOVDCHM-CZIZESTLSA-N 1 0 346.382 3.649 40 10 EHCBRO COc1ccc(O)c(C[N@@H+](Cc2ccccc2)C[C@@H]2CCCO2)c1 ZINC000013993301 564087294 /nfs/dbraw/zinc/08/72/94/564087294.db2.gz MZXYCYOTIUBLTD-IBGZPJMESA-N 1 0 327.424 3.582 40 10 EHCBRO CC(=O)c1[s+]c2sc(=Cc3ccccc3Cl)c(=O)n2c1C ZINC000006483827 563569167 /nfs/dbraw/zinc/56/91/67/563569167.db2.gz VOSPTOAMNUGYRV-GHXNOFRVSA-N 1 0 336.845 3.987 40 10 EHCBRO Cc1ccc(-c2nnc([C@H]3CC[N@H+](Cc4ccccc4O)C3)o2)cc1 ZINC000049169950 564032650 /nfs/dbraw/zinc/03/26/50/564032650.db2.gz CRPPNSPMBPZWFD-KRWDZBQOSA-N 1 0 335.407 3.740 40 10 biogenic,in-vitro EHCBRO COCC[NH2+]Cc1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C ZINC000223675032 564040613 /nfs/dbraw/zinc/04/06/13/564040613.db2.gz FMVDTGLJVQHQTA-UHFFFAOYSA-N 1 0 326.362 3.849 40 10 EHCBRO Cc1cc(/C=C/c2cccc[n+]2C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000004932992 210328150 /nfs/dbraw/zinc/32/81/50/210328150.db2.gz VEUJFPJRAMCCEC-UHFFFAOYSA-N 1 0 333.411 3.818 40 10 EHCBRO CCN1C(=O)/C(=C/c2cc(C)n(-c3cc[nH+]cc3)c2C)SC1=S ZINC000033775822 564129680 /nfs/dbraw/zinc/12/96/80/564129680.db2.gz RCFBFIOKPHETTJ-GDNBJRDFSA-N 1 0 343.477 3.710 40 10 EHCBRO C[NH+](C)Cc1cc2c(cc1O)CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21 ZINC000033916352 568415072 /nfs/dbraw/zinc/41/50/72/568415072.db2.gz YNMRNQIMMPMNCA-JQZBISMTSA-N 1 0 327.468 3.879 40 10 EHCBRO O=C1c2ccccc2C(=O)C1(C[n+]1ccccc1)c1ccc(Cl)cc1 ZINC000003101777 209963816 /nfs/dbraw/zinc/96/38/16/209963816.db2.gz YXDUZRMNBOVPSU-UHFFFAOYSA-N 1 0 348.809 3.645 40 10 EHCBRO CN(CC[NH+](C)C)N=Nc1c(-c2cccs2)n[nH]c1C(F)(F)F ZINC000104119130 219348434 /nfs/dbraw/zinc/34/84/34/219348434.db2.gz VFMIUJKIOVDCHM-ZZEZOPTASA-N 1 0 346.382 3.649 40 10 EHCBRO Cc1cc(C[N@@H+]2CC[C@](O)(c3ccccc3)C2)ccc1N1CCCC1 ZINC000012241313 211328028 /nfs/dbraw/zinc/32/80/28/211328028.db2.gz MHRJBOSTUWYAQF-JOCHJYFZSA-N 1 0 336.479 3.689 40 10 EHCBRO Cc1cc(C[N@@H+]2CC[C@@](O)(c3ccccc3)C2)ccc1N1CCCC1 ZINC000012241308 211327738 /nfs/dbraw/zinc/32/77/38/211327738.db2.gz MHRJBOSTUWYAQF-QFIPXVFZSA-N 1 0 336.479 3.689 40 10 EHCBRO