smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)[n-]c(SCC(=O)c2ccc([O-])c(O)c2)n1 ZINC000018163844 356468526 /nfs/dbraw/zinc/46/85/26/356468526.db2.gz GYSSMOSVLZXNJL-UHFFFAOYSA-N -2 3 292.316 1.465 50 10 biogenic CDCAHL CC1(C)S[C@H](c2ccccc2[O-])N[C@H]1C(=O)[O-] ZINC000003107897 355994186 /nfs/dbraw/zinc/99/41/86/355994186.db2.gz HRLVWWHWYVOSPG-VHSXEESVSA-N -2 3 253.323 1.959 50 10 CDCAHL O=C(CSc1nccc(=O)[n-]1)c1ccc([O-])c(O)c1 ZINC000016052660 356430547 /nfs/dbraw/zinc/43/05/47/356430547.db2.gz UXKASPYNPHMQQJ-UHFFFAOYSA-N -2 3 278.289 1.156 50 10 CDCAHL O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=C[O-] ZINC000100558406 358831876 /nfs/dbraw/zinc/83/18/76/358831876.db2.gz KQBQGLGALZGHCQ-YVMONPNESA-N -2 3 266.640 1.365 50 10 CDCAHL O=c1c2ccc([O-])c(O)c2oc2c(O)c([O-])ccc12 ZINC000014764602 285210141 /nfs/dbraw/zinc/21/01/41/285210141.db2.gz MUWSBAZQOGXKJK-UHFFFAOYSA-N -2 3 260.201 1.769 50 10 CDCAHL O=C([O-])C1=NC(=O)N[C@@H](c2cc(Cl)ccc2[O-])C1 ZINC000000168064 355892760 /nfs/dbraw/zinc/89/27/60/355892760.db2.gz OZNAIHQOZVSJTB-SSDOTTSWSA-N -2 3 268.656 1.368 50 10 CDCAHL COc1ccc([C@H]2N[C@@H](C(=O)[O-])C(C)(C)S2)c([O-])c1 ZINC000005304290 170084672 /nfs/dbraw/zinc/08/46/72/170084672.db2.gz AVOIFVFKIMECBF-QWRGUYRKSA-N -2 3 283.349 1.968 50 10 CDCAHL O=c1cc(O)cc2oc3cc([O-])c(O)cc3c([O-])c1-2 ZINC000006090922 170174939 /nfs/dbraw/zinc/17/49/39/170174939.db2.gz ZHTQCPCDXKMMLU-UHFFFAOYSA-N -2 3 260.201 1.769 50 10 biogenic,in-vitro CDCAHL O=c1c2cc(O)c([O-])cc2oc2cc([O-])cc(O)c12 ZINC000006090922 170174940 /nfs/dbraw/zinc/17/49/40/170174940.db2.gz ZHTQCPCDXKMMLU-UHFFFAOYSA-N -2 3 260.201 1.769 50 10 biogenic,in-vitro CDCAHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1nn[n-]n1 ZINC000005417230 170096915 /nfs/dbraw/zinc/09/69/15/170096915.db2.gz SLTPSINWAKAGQF-GHXNOFRVSA-N -2 3 297.322 1.535 50 10 CDCAHL Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc([O-])cc1 ZINC000101478062 528145957 /nfs/dbraw/zinc/14/59/57/528145957.db2.gz UWAZOHPSNXWCDY-IIAYEXGSSA-N -2 3 277.309 1.306 50 10 CDCAHL CC1(C)S[C@@H](c2ccccc2[O-])N[C@@H]1C(=O)[O-] ZINC000003107896 355994092 /nfs/dbraw/zinc/99/40/92/355994092.db2.gz HRLVWWHWYVOSPG-ZJUUUORDSA-N -2 3 253.323 1.959 50 10 CDCAHL CC1(C)S[C@H](c2ccccc2[O-])N[C@@H]1C(=O)[O-] ZINC000003107895 278424409 /nfs/dbraw/zinc/42/44/09/278424409.db2.gz HRLVWWHWYVOSPG-NXEZZACHSA-N -2 3 253.323 1.959 50 10 CDCAHL Cc1cc([O-])c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O ZINC000003824868 278736010 /nfs/dbraw/zinc/73/60/10/278736010.db2.gz RHMXXJGYXNZAPX-UHFFFAOYSA-N -2 3 270.240 1.887 50 10 aggregator,endogenous,investigational CDCAHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1nn[n-]n1 ZINC000104001828 397927751 /nfs/dbraw/zinc/92/77/51/397927751.db2.gz SLTPSINWAKAGQF-KPKJPENVSA-N -2 3 297.322 1.535 50 10 CDCAHL CC1(C)S[C@@H](c2ccccc2[O-])N[C@H]1C(=O)[O-] ZINC000002549814 355974513 /nfs/dbraw/zinc/97/45/13/355974513.db2.gz HRLVWWHWYVOSPG-UWVGGRQHSA-N -2 3 253.323 1.959 50 10 CDCAHL COc1ccc([C@@H]2N[C@@H](C(=O)[O-])C(C)(C)S2)c([O-])c1 ZINC000002571200 355976275 /nfs/dbraw/zinc/97/62/75/355976275.db2.gz AVOIFVFKIMECBF-WDEREUQCSA-N -2 3 283.349 1.968 50 10 CDCAHL Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc([O-])cc1 ZINC000101478058 528145508 /nfs/dbraw/zinc/14/55/08/528145508.db2.gz UWAZOHPSNXWCDY-MAEIDHKBSA-N -2 3 277.309 1.306 50 10 CDCAHL Cc1[n-][nH]c(=O)c1C=Nc1cc(Cl)ccc1[O-] ZINC000013398868 374670164 /nfs/dbraw/zinc/67/01/64/374670164.db2.gz YBSUCKWZHIFPRY-YVMONPNESA-N -2 3 251.673 1.847 50 10 CDCAHL Cc1c([O-])cc2c(c1O)C(=O)c1ccc([O-])cc1C2=O ZINC000014814150 280250297 /nfs/dbraw/zinc/25/02/97/280250297.db2.gz JKJVBHYKKRDSPP-UHFFFAOYSA-N -2 3 270.240 1.887 50 10 biogenic,in-vitro CDCAHL Cc1[n-][nH]c(=O)c1C=Nc1cc(Cl)ccc1[O-] ZINC000100151350 363509138 /nfs/dbraw/zinc/50/91/38/363509138.db2.gz YBSUCKWZHIFPRY-VMPITWQZSA-N -2 3 251.673 1.847 50 10 CDCAHL O=C([O-])c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC000004098704 304226031 /nfs/dbraw/zinc/22/60/31/304226031.db2.gz FCDLCPWAQCPTKC-UHFFFAOYSA-N -3 3 284.223 1.571 50 10 endogenous,in-man CDCAHL COc1ccc([C@H]2N[C@H](C(=O)[O-])C(C)(C)S2)c([O-])c1 ZINC000005304808 170084612 /nfs/dbraw/zinc/08/46/12/170084612.db2.gz AVOIFVFKIMECBF-MNOVXSKESA-N -2 3 283.349 1.968 50 10 CDCAHL O=C1c2cccc([O-])c2C(=O)c2c([O-])cc(CO)cc21 ZINC000004098644 304720721 /nfs/dbraw/zinc/72/07/21/304720721.db2.gz YDQWDHRMZQUTBA-UHFFFAOYSA-N -2 3 270.240 1.366 50 10 endogenous,in-man CDCAHL CCOC(=O)c1sc(C(=O)OCC)c([O-])c1[O-] ZINC000000404092 355910138 /nfs/dbraw/zinc/91/01/38/355910138.db2.gz YOKOBAHUBJPMGP-UHFFFAOYSA-N -2 3 260.267 1.513 50 10 CDCAHL O=C(NCc1cc([N+](=O)[O-])ccc1[O-])c1ccccc1[O-] ZINC000036622578 362791911 /nfs/dbraw/zinc/79/19/11/362791911.db2.gz AYHSKJYGXMZPHW-UHFFFAOYSA-N -2 3 288.259 1.936 50 10 CDCAHL O=C([O-])Cc1cc(O)c2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000004746545 304088525 /nfs/dbraw/zinc/08/85/25/304088525.db2.gz AZVVZFKVFICRHH-UHFFFAOYSA-N -2 3 298.250 1.500 50 10 CDCAHL O=C([O-])Cc1cc([O-])c2c(c1O)C(=O)c1ccccc1C2=O ZINC000004746545 304088527 /nfs/dbraw/zinc/08/85/27/304088527.db2.gz AZVVZFKVFICRHH-UHFFFAOYSA-N -2 3 298.250 1.500 50 10 CDCAHL COc1ccc([C@@H]2N[C@H](C(=O)[O-])C(C)(C)S2)c([O-])c1 ZINC000005304843 170084633 /nfs/dbraw/zinc/08/46/33/170084633.db2.gz AVOIFVFKIMECBF-GHMZBOCLSA-N -2 3 283.349 1.968 50 10 CDCAHL O=c1cc(O)cc2oc3c(O)c([O-])ccc3c([O-])c1-2 ZINC000014764374 367014357 /nfs/dbraw/zinc/01/43/57/367014357.db2.gz CCEBJWKUMKKCDF-UHFFFAOYSA-N -2 3 260.201 1.769 50 10 biogenic,in-vitro CDCAHL O=c1c2ccc([O-])c(O)c2oc2cc([O-])cc(O)c12 ZINC000014764374 367014361 /nfs/dbraw/zinc/01/43/61/367014361.db2.gz CCEBJWKUMKKCDF-UHFFFAOYSA-N -2 3 260.201 1.769 50 10 biogenic,in-vitro CDCAHL O=C([O-])C1=NC(=O)N[C@H](c2cc(Cl)ccc2[O-])C1 ZINC000000168065 355892702 /nfs/dbraw/zinc/89/27/02/355892702.db2.gz OZNAIHQOZVSJTB-ZETCQYMHSA-N -2 3 268.656 1.368 50 10 CDCAHL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc([O-])cc1)C2=O ZINC000000190827 304251909 /nfs/dbraw/zinc/25/19/09/304251909.db2.gz BTVGNEHAVOPSPT-UHFFFAOYSA-N -2 3 283.239 1.891 50 10 CDCAHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cc1 ZINC000005234593 170077876 /nfs/dbraw/zinc/07/78/76/170077876.db2.gz IOGFGUKBUPUDBD-UHFFFAOYSA-N -2 3 293.300 1.891 50 10 CDCAHL [NH3+][C@@H](c1c([O-])ccc2ccccc21)P(=O)([O-])[O-] ZINC000002641625 375284681 /nfs/dbraw/zinc/28/46/81/375284681.db2.gz BSSKFJQSAIBILL-LLVKDONJSA-N -2 3 253.194 1.680 50 10 CDCAHL O=C1c2ccccc2C(=O)c2c([O-])c([N+](=O)[O-])cc([O-])c21 ZINC000019595278 356493350 /nfs/dbraw/zinc/49/33/50/356493350.db2.gz XFCZXCPTORHUIY-UHFFFAOYSA-N -2 3 285.211 1.781 50 10 CDCAHL Cc1cc(=O)c2c(o1)-c1c(cc([O-])c(O)c1C(=O)[O-])OC2 ZINC000000001165 301065943 /nfs/dbraw/zinc/06/59/43/301065943.db2.gz PKEPGKZPVDAVKI-UHFFFAOYSA-N -2 3 290.227 1.617 50 10 in-vitro CDCAHL CN1C(=O)[N-]C(=O)/C(=C/c2cc(Cl)ccc2[O-])C1=O ZINC000019788199 277016143 /nfs/dbraw/zinc/01/61/43/277016143.db2.gz DKRSKBZKYFXSGQ-YVMONPNESA-N -2 3 280.667 1.137 50 10 CDCAHL O=C1c2cc([O-])cc(O)c2C(=O)c2c([O-])cc(CO)cc21 ZINC000005812872 285014523 /nfs/dbraw/zinc/01/45/23/285014523.db2.gz YQHZABGPIPECSQ-UHFFFAOYSA-N -2 3 286.239 1.071 50 10 endogenous,in-man CDCAHL [NH3+][C@H](c1c([O-])ccc2ccccc21)P(=O)([O-])[O-] ZINC000002641623 358496385 /nfs/dbraw/zinc/49/63/85/358496385.db2.gz BSSKFJQSAIBILL-NSHDSACASA-N -2 3 253.194 1.680 50 10 CDCAHL O=C1c2ccc([O-])c(O)c2C(=O)c2cc([O-])cc(O)c21 ZINC000071784833 184577197 /nfs/dbraw/zinc/57/71/97/184577197.db2.gz AZZXAFGHKOSEOC-UHFFFAOYSA-N -2 3 272.212 1.284 50 10 CDCAHL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1nn[n-]n1 ZINC000101297097 375929811 /nfs/dbraw/zinc/92/98/11/375929811.db2.gz VDRRHUMCFXXDIK-XFFZJAGNSA-N -2 3 283.295 1.227 50 10 CDCAHL O=C1[N-]C(=S)NC(=O)C1=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000019419585 356485029 /nfs/dbraw/zinc/48/50/29/356485029.db2.gz JKDXBXPULYPDTB-UHFFFAOYSA-N -2 3 293.260 1.055 50 10 CDCAHL O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=C[O-] ZINC000103790945 397915393 /nfs/dbraw/zinc/91/53/93/397915393.db2.gz KQBQGLGALZGHCQ-VMPITWQZSA-N -2 3 266.640 1.365 50 10 CDCAHL O=C1c2ccc([O-])cc2C(=O)c2c(O)c([O-])ccc21 ZINC000003870461 304720954 /nfs/dbraw/zinc/72/09/54/304720954.db2.gz WNHUAWNEKMITEW-UHFFFAOYSA-N -2 3 256.213 1.579 50 10 in-vitro CDCAHL