smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(COc2ccc(NC(=S)NC)cc2)n[n-]c1=S ZINC000040957639 183151365 /nfs/dbraw/zinc/15/13/65/183151365.db2.gz JIIJMVQPDXSCHI-UHFFFAOYSA-N -1 1 323.447 2.456 1 0 DEAFMM O=C([O-])c1cnn(-c2nc3ccc(Br)cc3[nH]2)c1 ZINC000066128412 184391588 /nfs/dbraw/zinc/39/15/88/184391588.db2.gz YWPJDMRWXCDCMU-UHFFFAOYSA-N -1 1 307.107 2.209 1 0 DEAFMM Cc1[n-]n(-c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1 ZINC000004200523 181084512 /nfs/dbraw/zinc/08/45/12/181084512.db2.gz JSQKXEMSJFOMJM-UHFFFAOYSA-N -1 1 314.366 2.307 3 0 DEAFMM Fc1ccc(F)c([C@@H]2CCc3[nH]nc(-c4nnn[n-]4)c3C2)c1 ZINC000043073573 183334609 /nfs/dbraw/zinc/33/46/09/183334609.db2.gz ZSAYGLNSJWSCPU-SSDOTTSWSA-N -1 1 302.288 2.141 1 0 DEAFMM Fc1ccc(F)c([C@@H]2CCc3[nH]nc(-c4nn[n-]n4)c3C2)c1 ZINC000043073573 183334611 /nfs/dbraw/zinc/33/46/11/183334611.db2.gz ZSAYGLNSJWSCPU-SSDOTTSWSA-N -1 1 302.288 2.141 1 0 DEAFMM CC[C@@H](O)c1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](O)C3 ZINC000085593595 560064987 /nfs/dbraw/zinc/06/49/87/560064987.db2.gz MACWOJWSUDQSTJ-YMTOWFKASA-N -1 1 320.341 2.016 1 0 biogenic,in-vitro DEAFMM CC[C@@H](O)c1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](O)C3 ZINC000085593595 560064989 /nfs/dbraw/zinc/06/49/89/560064989.db2.gz MACWOJWSUDQSTJ-YMTOWFKASA-N -1 1 320.341 2.016 1 0 biogenic,in-vitro DEAFMM Cc1cc(S(=O)(=O)Cc2cc(=O)[nH][n-]2)c(C)cc1Cl ZINC000095552597 185379066 /nfs/dbraw/zinc/37/90/66/185379066.db2.gz ZUZQIHXAXMBAGG-UHFFFAOYSA-N -1 1 300.767 2.359 1 0 DEAFMM O=c1[n-]c(-c2nn(Cc3ccccc3F)c3ncccc23)no1 ZINC000043175765 183343070 /nfs/dbraw/zinc/34/30/70/183343070.db2.gz LRCKXSXSLXMNIB-UHFFFAOYSA-N -1 1 311.276 2.374 1 0 DEAFMM CC(C)C(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069488263 574416284 /nfs/dbraw/zinc/41/62/84/574416284.db2.gz LFKOSJALBPUTMX-LBPRGKRZSA-N -1 1 303.362 2.095 1 0 endogenous,in-vitro DEAFMM CN1Cc2cc(S(=O)(=O)[N-]c3ccccc3)ccc2NC1=O ZINC000095574451 185380407 /nfs/dbraw/zinc/38/04/07/185380407.db2.gz MUQCGKPYCUDNMX-UHFFFAOYSA-N -1 1 317.370 2.465 1 0 in-vitro DEAFMM C[C@@H]1Cc2ccccc2N1C(=O)CSc1nccc(=O)[n-]1 ZINC000005009367 181190113 /nfs/dbraw/zinc/19/01/13/181190113.db2.gz UVLLBMOBZBTKMW-SNVBAGLBSA-N -1 1 301.371 2.252 3 0 DEAFMM Cc1nn(-c2ccccc2Br)cc1-c1nn[n-]n1 ZINC000096938522 185392886 /nfs/dbraw/zinc/39/28/86/185392886.db2.gz KSZPGPAXPGEADC-UHFFFAOYSA-N -1 1 305.139 2.123 1 0 DEAFMM Fc1ccc(F)c([C@H]2CCc3[nH]nc(-c4nnn[n-]4)c3C2)c1 ZINC000043073576 183334502 /nfs/dbraw/zinc/33/45/02/183334502.db2.gz ZSAYGLNSJWSCPU-ZETCQYMHSA-N -1 1 302.288 2.141 1 0 DEAFMM Fc1ccc(F)c([C@H]2CCc3[nH]nc(-c4nn[n-]n4)c3C2)c1 ZINC000043073576 183334504 /nfs/dbraw/zinc/33/45/04/183334504.db2.gz ZSAYGLNSJWSCPU-ZETCQYMHSA-N -1 1 302.288 2.141 1 0 DEAFMM CCOC(=O)c1cnc(-c2cc(OC)ccc2OCC)[n-]c1=O ZINC000039243764 183015552 /nfs/dbraw/zinc/01/55/52/183015552.db2.gz SZAPQCRZWBQNCT-UHFFFAOYSA-N -1 1 318.329 2.021 1 0 DEAFMM CC[C@H](C)C(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069488206 574416290 /nfs/dbraw/zinc/41/62/90/574416290.db2.gz JEAFINUQKJHGRK-GXFFZTMASA-N -1 1 317.389 2.485 1 0 endogenous,in-vitro DEAFMM CC[C@@H](C)C(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069488205 574416298 /nfs/dbraw/zinc/41/62/98/574416298.db2.gz JEAFINUQKJHGRK-ZWNOBZJWSA-N -1 1 317.389 2.485 1 0 endogenous,in-vitro DEAFMM CCCc1sc(N)nc1-c1cc([P@@](=O)([O-])O)ccc1C ZINC000066101065 184389182 /nfs/dbraw/zinc/38/91/82/184389182.db2.gz YDBKXLQVYYYQNQ-UHFFFAOYSA-N -1 1 312.331 2.456 1 0 DEAFMM CCCc1sc(N)nc1-c1cc([P@](=O)([O-])O)ccc1C ZINC000066101065 184389184 /nfs/dbraw/zinc/38/91/84/184389184.db2.gz YDBKXLQVYYYQNQ-UHFFFAOYSA-N -1 1 312.331 2.456 1 0 DEAFMM Nc1nc2nc(SCc3ccc(Cl)cc3)[n-]c2c(=O)[nH]1 ZINC000004133984 181077525 /nfs/dbraw/zinc/07/75/25/181077525.db2.gz MVZVAYOBERRXEC-UHFFFAOYSA-N -1 1 307.766 2.174 1 0 in-vitro DEAFMM Nc1nc2[n-]c(SCc3ccc(Cl)cc3)nc2c(=O)[nH]1 ZINC000004133984 181077526 /nfs/dbraw/zinc/07/75/26/181077526.db2.gz MVZVAYOBERRXEC-UHFFFAOYSA-N -1 1 307.766 2.174 1 0 in-vitro DEAFMM O=C([O-])c1cnn(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1 ZINC000066128417 184391378 /nfs/dbraw/zinc/39/13/78/184391378.db2.gz GYUSYTTYVRWNIY-UHFFFAOYSA-N -1 1 312.207 2.345 1 0 DEAFMM CCCCCS(=O)(=O)Nc1cccc(C[P@](=O)([O-])O)c1 ZINC000040949398 183150727 /nfs/dbraw/zinc/15/07/27/183150727.db2.gz YNJHMALBXAGSEX-UHFFFAOYSA-N -1 1 321.335 2.296 1 0 DEAFMM CCNC(=S)Nc1ccc(OCc2n[n-]c(=S)n2C)cc1 ZINC000040955613 183151479 /nfs/dbraw/zinc/15/14/79/183151479.db2.gz ULBSBCDCUHFUSE-UHFFFAOYSA-N -1 1 323.447 2.363 1 0 DEAFMM Cc1oc2ccc(Br)cc2c(=O)c1-c1nn[n-]n1 ZINC000004473174 181111412 /nfs/dbraw/zinc/11/14/12/181111412.db2.gz XEAWFWXZWNSRRF-UHFFFAOYSA-N -1 1 307.107 2.044 3 0 DEAFMM O=c1cc(CS(=O)(=O)c2cc(Cl)cc(Cl)c2)[n-][nH]1 ZINC000095552572 185379023 /nfs/dbraw/zinc/37/90/23/185379023.db2.gz ZEKZANLHBWYBSY-UHFFFAOYSA-N -1 1 307.158 2.396 1 0 DEAFMM N=c1oc2cc(O)cc([O-])c2cc1C(=O)Nc1cccc(O)c1 ZINC000003929472 181058080 /nfs/dbraw/zinc/05/80/80/181058080.db2.gz YIQNRPWXBRKIAV-UHFFFAOYSA-N -1 1 312.281 2.281 1 0 DEAFMM COC(=O)c1ccc(OC)cc1NC(=O)c1ccccc1[O-] ZINC000040849007 183141226 /nfs/dbraw/zinc/14/12/26/183141226.db2.gz BTFAZIPNJLVTAL-UHFFFAOYSA-N -1 1 301.298 2.440 1 0 biogenic,in-vitro DEAFMM CCOc1ccccc1[C@@H](C(=O)[O-])N(C)Cc1cc(C)[nH]n1 ZINC000095365661 625662434 /nfs/dbraw/zinc/66/24/34/625662434.db2.gz XRXUIBYWDIYKHL-HNNXBMFYSA-N -1 1 303.362 2.375 1 0 DEAFMM CC(=O)O[C@H]1Cc2c(cc3oc(C)cc([O-])c-3c2=O)OC1(C)C ZINC000015267001 560229957 /nfs/dbraw/zinc/22/99/57/560229957.db2.gz ZHMBJOBSCRAOAO-AWEZNQCLSA-N -1 1 318.325 2.452 1 0 biogenic,in-vitro DEAFMM C/C=C(\C)[C@H](O)[C@H](C)/C=C\[C@H](O)[C@@H](C)c1cc([O-])cc(=O)o1 ZINC000013307639 574413092 /nfs/dbraw/zinc/41/30/92/574413092.db2.gz FDSYJSBLPXPUKP-FIOAMLEASA-N -1 1 308.374 2.329 1 0 endogenous,in-man DEAFMM CC(=O)Nc1sc2c(c1Cc1n[n-]c(=S)n1N)CCCC2 ZINC000072174703 191070593 /nfs/dbraw/zinc/07/05/93/191070593.db2.gz RTECFPIGBVOCPH-UHFFFAOYSA-N -1 1 323.447 2.144 1 0 DEAFMM COc1cc([C@H]2COc3cc([O-])ccc3C2=O)c(O)cc1O ZINC000014758870 290903409 /nfs/dbraw/zinc/90/34/09/290903409.db2.gz KPWKGYKPSLJFDC-LLVKDONJSA-N -1 1 302.282 2.171 1 0 biogenic,in-vitro DEAFMM COc1cc(O)ccc1[C@H]1COc2cc([O-])cc(O)c2C1=O ZINC000005999177 181304623 /nfs/dbraw/zinc/30/46/23/181304623.db2.gz VODZWHSRITUHNI-LLVKDONJSA-N -1 1 302.282 2.171 1 0 endogenous,in-man DEAFMM O=S1(=O)N=C(NC2CCCC2)Nc2c([O-])cc(Cl)cc21 ZINC000006718560 181377025 /nfs/dbraw/zinc/37/70/25/181377025.db2.gz LNGVBGYRFRMOBK-UHFFFAOYSA-N -1 1 315.782 2.048 1 0 DEAFMM CCCCCS(=O)(=O)Nc1ccccc1C[P@](=O)([O-])O ZINC000040949400 183150505 /nfs/dbraw/zinc/15/05/05/183150505.db2.gz NMRNAOQBMIHIPQ-UHFFFAOYSA-N -1 1 321.335 2.296 1 0 DEAFMM C/C=C(\C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)[C@@H](C)c1cc([O-])cc(=O)o1 ZINC000014413377 571705240 /nfs/dbraw/zinc/70/52/40/571705240.db2.gz FDSYJSBLPXPUKP-LAIPMXCRSA-N -1 1 308.374 2.329 1 0 endogenous,in-man DEAFMM O=C([O-])CNC(=O)c1ncc(-c2ccc3ccccc3c2)cc1O ZINC000095590952 185382059 /nfs/dbraw/zinc/38/20/59/185382059.db2.gz NTFMWXJMENAQDA-UHFFFAOYSA-N -1 1 322.320 2.422 1 0 DEAFMM NC(=O)c1cccc2nc(-c3ccc(-c4nc(=O)o[n-]4)cc3)[nH]c21 ZINC000045302527 581100475 /nfs/dbraw/zinc/10/04/75/581100475.db2.gz HDKPPPCFAUNASD-UHFFFAOYSA-N -1 1 321.296 2.084 1 0 DEAFMM O=C(NCc1ccccc1)C1N=C(c2ccccc2)[N-]C(=O)C1=O ZINC000014979595 581102083 /nfs/dbraw/zinc/10/20/83/581102083.db2.gz ITGIJXNVDRVUAD-UHFFFAOYSA-N -1 1 321.336 2.485 1 0 DEAFMM C/C=C(\C)[C@H](O)[C@H](C)/C=C\[C@@H](O)[C@@H](C)c1cc([O-])cc(=O)o1 ZINC000014413387 571705145 /nfs/dbraw/zinc/70/51/45/571705145.db2.gz FDSYJSBLPXPUKP-TXKGYIEPSA-N -1 1 308.374 2.329 1 0 endogenous,in-man DEAFMM COC(=O)c1cc([O-])c2c(=O)cc3c(c-2o1)C=CC(C)(C)O3 ZINC000096908143 185390753 /nfs/dbraw/zinc/39/07/53/185390753.db2.gz BZCKKJWGPFWAES-UHFFFAOYSA-N -1 1 302.282 2.469 1 0 DEAFMM COC(=O)c1cc(=O)c2c([O-])cc3c(c2o1)C=CC(C)(C)O3 ZINC000096908143 185390754 /nfs/dbraw/zinc/39/07/54/185390754.db2.gz BZCKKJWGPFWAES-UHFFFAOYSA-N -1 1 302.282 2.469 1 0 DEAFMM C/C=C(\C)[C@@H](O)[C@H](C)/C=C\[C@@H](O)[C@@H](C)c1cc([O-])cc(=O)o1 ZINC000014413384 571705054 /nfs/dbraw/zinc/70/50/54/571705054.db2.gz FDSYJSBLPXPUKP-GRDUUKGOSA-N -1 1 308.374 2.329 1 0 endogenous,in-man DEAFMM CCOC(=O)c1cnc(-c2ccccc2OC(C)C)[n-]c1=O ZINC000039243747 183015830 /nfs/dbraw/zinc/01/58/30/183015830.db2.gz HJJTUMWNCSKZNW-UHFFFAOYSA-N -1 1 302.330 2.401 1 0 DEAFMM CCCc1nc2cc(O)cc([O-])c2c(=O)n1-c1ccc(O)cc1 ZINC000013685429 181879127 /nfs/dbraw/zinc/87/91/27/181879127.db2.gz WNOZSZJZMSQWHO-UHFFFAOYSA-N -1 1 312.325 2.455 1 0 DEAFMM CC[C@@H](C)C(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069488210 574416316 /nfs/dbraw/zinc/41/63/16/574416316.db2.gz JEAFINUQKJHGRK-MFKMUULPSA-N -1 1 317.389 2.485 1 0 endogenous,in-vitro DEAFMM COc1cc(O)ccc1[C@@H]1COc2cc([O-])cc(O)c2C1=O ZINC000005999176 181304924 /nfs/dbraw/zinc/30/49/24/181304924.db2.gz VODZWHSRITUHNI-NSHDSACASA-N -1 1 302.282 2.171 1 0 endogenous,in-man DEAFMM COc1cc(=O)c2c([O-])c(O)c(-c3ccc(O)cc3)oc-2c1O ZINC000014645198 560101294 /nfs/dbraw/zinc/10/12/94/560101294.db2.gz VRODWQGSCHPDJK-UHFFFAOYSA-N -1 1 316.265 2.291 1 0 endogenous,in-man DEAFMM COc1cc([O-])c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1O ZINC000014645198 560101296 /nfs/dbraw/zinc/10/12/96/560101296.db2.gz VRODWQGSCHPDJK-UHFFFAOYSA-N -1 1 316.265 2.291 1 0 endogenous,in-man DEAFMM CC[C@H](C)C(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069488213 574416272 /nfs/dbraw/zinc/41/62/72/574416272.db2.gz JEAFINUQKJHGRK-GWCFXTLKSA-N -1 1 317.389 2.485 1 0 endogenous,in-vitro DEAFMM C[C@H]1Cc2ccccc2N1C(=O)CSc1nccc(=O)[n-]1 ZINC000005009368 181189864 /nfs/dbraw/zinc/18/98/64/181189864.db2.gz UVLLBMOBZBTKMW-JTQLQIEISA-N -1 1 301.371 2.252 3 0 DEAFMM CC(=O)CSc1nc(Cc2c(F)cccc2F)cc(=O)[n-]1 ZINC000040848240 183140999 /nfs/dbraw/zinc/14/09/99/183140999.db2.gz DQEDFURJQUOOBF-UHFFFAOYSA-N -1 1 310.325 2.320 1 0 DEAFMM CC(C)CC(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069488218 574416292 /nfs/dbraw/zinc/41/62/92/574416292.db2.gz CMEBXYBUVYMEMR-ZDUSSCGKSA-N -1 1 317.389 2.485 1 0 endogenous,in-vitro DEAFMM CC(C)C(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069488259 574416314 /nfs/dbraw/zinc/41/63/14/574416314.db2.gz LFKOSJALBPUTMX-GFCCVEGCSA-N -1 1 303.362 2.095 1 0 endogenous,in-vitro DEAFMM COc1ccc([C@H]2COc3cc([O-])ccc3C2=O)c(OC)c1O ZINC000014758832 560225463 /nfs/dbraw/zinc/22/54/63/560225463.db2.gz ILOKNKKFXJKHMB-GFCCVEGCSA-N -1 1 316.309 2.474 1 0 biogenic,in-vitro DEAFMM N=c1oc2cc(O)cc([O-])c2cc1C(=O)Nc1ccccc1O ZINC000003929470 181058017 /nfs/dbraw/zinc/05/80/17/181058017.db2.gz KTYVEBHUPJJHPD-UHFFFAOYSA-N -1 1 312.281 2.281 1 0 DEAFMM CC(C)CC(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069488216 574416312 /nfs/dbraw/zinc/41/63/12/574416312.db2.gz CMEBXYBUVYMEMR-CYBMUJFWSA-N -1 1 317.389 2.485 1 0 endogenous,in-vitro DEAFMM CC1(c2ccc(Oc3ccccc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000003591124 181038074 /nfs/dbraw/zinc/03/80/74/181038074.db2.gz RTBMLCLTYAPKIF-UHFFFAOYSA-N -1 1 310.309 2.103 1 0 in-vivo DEAFMM Cc1cc([O-])cc2oc(Cc3cc(O)cc(=O)o3)cc(=O)c12 ZINC000013369219 560215100 /nfs/dbraw/zinc/21/51/00/560215100.db2.gz IJIOACBOMPSZIR-UHFFFAOYSA-N -1 1 300.266 2.057 1 0 in-vitro DEAFMM Cc1nn(-c2cccc(Br)c2)cc1-c1nn[n-]n1 ZINC000096938524 185392994 /nfs/dbraw/zinc/39/29/94/185392994.db2.gz CTPCQEVUWWNLCR-UHFFFAOYSA-N -1 1 305.139 2.123 1 0 DEAFMM O=C1NCCN1c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000073139947 191282524 /nfs/dbraw/zinc/28/25/24/191282524.db2.gz ZLOCKORBDCZGCA-UHFFFAOYSA-N -1 1 317.370 2.017 1 0 DEAFMM CCOC(=O)c1c2c(c3[nH]c4ccccc4c3c1O)C(=O)[N-]C2=O ZINC000040866914 183144642 /nfs/dbraw/zinc/14/46/42/183144642.db2.gz FXMIYOZKPWMNLI-UHFFFAOYSA-N -1 1 324.292 2.087 1 0 DEAFMM C/C=C(\C)[C@H](O)[C@@H](C)/C=C\[C@@H](O)[C@@H](C)c1cc([O-])cc(=O)o1 ZINC000014413380 571705048 /nfs/dbraw/zinc/70/50/48/571705048.db2.gz FDSYJSBLPXPUKP-YNFSXKNVSA-N -1 1 308.374 2.329 1 0 endogenous,in-man DEAFMM Cc1nn(-c2ccc(Br)cc2)cc1-c1nn[n-]n1 ZINC000096938523 185393090 /nfs/dbraw/zinc/39/30/90/185393090.db2.gz DCLQJDPUQRUWIY-UHFFFAOYSA-N -1 1 305.139 2.123 1 0 DEAFMM CCOC(=O)c1n[n-]c2c1C(=O)N(c1ccc(Cl)cc1)C2=O ZINC000005489038 181249178 /nfs/dbraw/zinc/24/91/78/181249178.db2.gz BOYYKGJYPWFBRS-UHFFFAOYSA-N -1 1 319.704 2.040 1 0 DEAFMM