smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])[C@@H](C)c1ccccc1 ZINC000096902544 185390497 /nfs/dbraw/zinc/39/04/97/185390497.db2.gz FPLZUDXEDFSXOE-XHVZSJERSA-N -1 3 308.334 0.250 1 0 DCAFHM CN1CCN(CCn2c(=O)c3ccccc3[n-]c2=S)CC1 ZINC000022920492 182341346 /nfs/dbraw/zinc/34/13/46/182341346.db2.gz CAFHEDDRNLPQRT-UHFFFAOYSA-N -1 3 304.419 0.933 1 0 DCAFHM CN1CC[C@]23c4c5c([O-])ccc4C(=O)[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000040526164 183092564 /nfs/dbraw/zinc/09/25/64/183092564.db2.gz NKNGMQYKBKVDKI-MWDXBVQZSA-N -1 3 315.325 0.385 1 0 DCAFHM N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027780 571769146 /nfs/dbraw/zinc/76/91/46/571769146.db2.gz OHUXOEXBXPZKPT-CHWSQXEVSA-N -1 3 302.334 0.092 1 0 endogenous,in-man DCAFHM N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027780 571769147 /nfs/dbraw/zinc/76/91/47/571769147.db2.gz OHUXOEXBXPZKPT-CHWSQXEVSA-N -1 3 302.334 0.092 1 0 endogenous,in-man DCAFHM N[C@@H](Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100386831 571805936 /nfs/dbraw/zinc/80/59/36/571805936.db2.gz MBWUVIWVQOOVHB-LBPRGKRZSA-N -1 3 302.334 0.924 1 0 endogenous,in-vitro DCAFHM N[C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100386831 571805942 /nfs/dbraw/zinc/80/59/42/571805942.db2.gz MBWUVIWVQOOVHB-LBPRGKRZSA-N -1 3 302.334 0.924 1 0 endogenous,in-vitro DCAFHM O=C([O-])CCNC(=O)CCNC(=O)c1ccc2c(c1)CNCC2 ZINC000072104821 191036669 /nfs/dbraw/zinc/03/66/69/191036669.db2.gz DIZOQKOFMWJGAN-UHFFFAOYSA-N -1 3 319.361 0.043 1 0 DCAFHM N[C@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069487665 574416163 /nfs/dbraw/zinc/41/61/63/574416163.db2.gz OMZMXHWXRPTXMS-GFCCVEGCSA-N -1 3 302.334 0.924 1 0 endogenous,in-vitro DCAFHM N[C@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000069487665 574416164 /nfs/dbraw/zinc/41/61/64/574416164.db2.gz OMZMXHWXRPTXMS-GFCCVEGCSA-N -1 3 302.334 0.924 1 0 endogenous,in-vitro DCAFHM N[C@H](Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100386825 574417678 /nfs/dbraw/zinc/41/76/78/574417678.db2.gz MBWUVIWVQOOVHB-GFCCVEGCSA-N -1 3 302.334 0.924 1 0 endogenous,in-vitro DCAFHM N[C@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100386825 574417679 /nfs/dbraw/zinc/41/76/79/574417679.db2.gz MBWUVIWVQOOVHB-GFCCVEGCSA-N -1 3 302.334 0.924 1 0 endogenous,in-vitro DCAFHM Cc1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2[O-])nc(N)n1 ZINC000072109861 191037354 /nfs/dbraw/zinc/03/73/54/191037354.db2.gz TVOSCVSFFYTFBC-KBPBESRZSA-N -1 3 302.334 0.282 1 0 DCAFHM O=c1[n-]c(=O)n(COCCO)c(Sc2ccccc2)c1F ZINC000006581721 181356725 /nfs/dbraw/zinc/35/67/25/181356725.db2.gz IXNRQBMIKWCSLN-UHFFFAOYSA-N -1 3 312.322 0.793 1 0 DCAFHM O=C([O-])[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)NC1CCC1 ZINC000066102403 184389544 /nfs/dbraw/zinc/38/95/44/184389544.db2.gz IEFZXJQFVAHFBY-UONOGXRCSA-N -1 3 303.362 0.370 1 0 DCAFHM C[C@H](NC(=O)[C@H](N)CCC(=O)OCCc1ccccc1)C(=O)[O-] ZINC000072180830 191072683 /nfs/dbraw/zinc/07/26/83/191072683.db2.gz ASJNQYHGZJASKS-WCQYABFASA-N -1 3 322.361 0.469 1 0 DCAFHM Nc1c(C(=O)[N-]c2ccccc2O)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000001616539 395680898 /nfs/dbraw/zinc/68/08/98/395680898.db2.gz AOZCEPCCUXLMSO-UHFFFAOYSA-N -1 3 312.285 0.647 1 0 DCAFHM CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)[O-] ZINC000058591878 184124314 /nfs/dbraw/zinc/12/43/14/184124314.db2.gz CMCDJEICEYZDSZ-RYUDHWBXSA-N -1 3 315.414 0.482 1 0 DCAFHM Cc1cc2nc(C(=O)NCCc3cc(=O)[n-]cn3)cc(C)n2n1 ZINC000023580681 182363721 /nfs/dbraw/zinc/36/37/21/182363721.db2.gz HHOSGQRZMKCJTF-UHFFFAOYSA-N -1 3 312.333 0.402 1 0 DCAFHM CS[C@]1(CO)C(=O)N2c3c(cccc3[O-])C[C@@H]2C(=O)N1C ZINC000206487467 560041548 /nfs/dbraw/zinc/04/15/48/560041548.db2.gz HLTTVBPDCRSKFJ-YMTOWFKASA-N -1 3 308.359 0.174 1 0 biogenic,in-vitro DCAFHM CC(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)P(=O)([O-])[O-] ZINC000066074643 184387301 /nfs/dbraw/zinc/38/73/01/184387301.db2.gz QDAZTQKITKVCOA-AAEUAGOBSA-N -1 3 300.295 0.832 1 0 DCAFHM CCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C ZINC000013536979 181859798 /nfs/dbraw/zinc/85/97/98/181859798.db2.gz OHXQLXLXQHFNAE-VXGBXAGGSA-N -1 3 315.414 0.869 1 0 DCAFHM Cc1ccc(C)c(N(C)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)c1 ZINC000000423295 180784522 /nfs/dbraw/zinc/78/45/22/180784522.db2.gz LLFNRSDWYYHOTP-UHFFFAOYSA-N -1 3 323.374 0.814 1 0 DCAFHM CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)P(=O)([O-])[O-] ZINC000066074645 184386722 /nfs/dbraw/zinc/38/67/22/184386722.db2.gz QDAZTQKITKVCOA-WCQYABFASA-N -1 3 300.295 0.832 1 0 DCAFHM O=C([N-]N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@@H]21)c1ccncc1 ZINC000058566230 184122719 /nfs/dbraw/zinc/12/27/19/184122719.db2.gz RGTBYNJLXMRUQN-QSWPVVRKSA-N -1 3 309.325 0.780 1 0 DCAFHM O=c1[n-]c(=O)n([C@@H]2C=C[C@H](O)C2)cc1I ZINC000095572005 185380542 /nfs/dbraw/zinc/38/05/42/185380542.db2.gz BJENWHCJDIMOJQ-RITPCOANSA-N -1 3 320.086 0.003 1 0 DCAFHM CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)[O-])O[C@H]1CNc1ccccc1 ZINC000095584148 185381538 /nfs/dbraw/zinc/38/15/38/185381538.db2.gz PYBCZACBPIQGQG-FPMFFAJLSA-N -1 3 305.334 0.298 1 0 DCAFHM O=C(Nc1ccccn1)c1[n-]cnc1C(=O)N1CCC(O)CC1 ZINC000096910871 185391024 /nfs/dbraw/zinc/39/10/24/185391024.db2.gz GZJIOJADRVOCNQ-UHFFFAOYSA-N -1 3 315.333 0.654 1 0 DCAFHM O=C(Nc1ccccn1)c1nc[n-]c1C(=O)N1CCC(O)CC1 ZINC000096910871 185391025 /nfs/dbraw/zinc/39/10/25/185391025.db2.gz GZJIOJADRVOCNQ-UHFFFAOYSA-N -1 3 315.333 0.654 1 0 DCAFHM O=C([N-]N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@@H]21)c1cccnc1 ZINC000058491964 184120271 /nfs/dbraw/zinc/12/02/71/184120271.db2.gz PGAGSPWHPNHQCY-QSWPVVRKSA-N -1 3 309.325 0.780 1 0 DCAFHM CN1CC[C@@]23c4c5c([O-])ccc4C(=O)[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000097975674 290188154 /nfs/dbraw/zinc/18/81/54/290188154.db2.gz NKNGMQYKBKVDKI-LTIDMASMSA-N -1 3 315.325 0.385 1 0 DCAFHM O=C(Nc1ccccn1)c1[n-]cnc1C(=O)N1CCOCC1 ZINC000096910870 185390990 /nfs/dbraw/zinc/39/09/90/185390990.db2.gz IGCLYQFJRGQXRR-UHFFFAOYSA-N -1 3 301.306 0.529 1 0 DCAFHM O=C(Nc1ccccn1)c1nc[n-]c1C(=O)N1CCOCC1 ZINC000096910870 185390991 /nfs/dbraw/zinc/39/09/91/185390991.db2.gz IGCLYQFJRGQXRR-UHFFFAOYSA-N -1 3 301.306 0.529 1 0 DCAFHM COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])[C@@H](C)c1ccccc1 ZINC000096902542 185390476 /nfs/dbraw/zinc/39/04/76/185390476.db2.gz FPLZUDXEDFSXOE-GAFUQQFSSA-N -1 3 308.334 0.250 1 0 DCAFHM O=C([O-])CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2 ZINC000058506202 184121223 /nfs/dbraw/zinc/12/12/23/184121223.db2.gz VEXMPESRUXSYPU-UHFFFAOYSA-N -1 3 319.361 0.642 1 0 DCAFHM CC(C)[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)P(=O)([O-])[O-] ZINC000066074642 184386908 /nfs/dbraw/zinc/38/69/08/184386908.db2.gz QDAZTQKITKVCOA-DGCLKSJQSA-N -1 3 300.295 0.832 1 0 DCAFHM N[C@@H](Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388671 571810946 /nfs/dbraw/zinc/81/09/46/571810946.db2.gz QNQRHSNJEAFFOV-LBPRGKRZSA-N -1 3 318.333 0.629 1 0 endogenous,in-vitro DCAFHM N[C@@H](Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000100388671 571810949 /nfs/dbraw/zinc/81/09/49/571810949.db2.gz QNQRHSNJEAFFOV-LBPRGKRZSA-N -1 3 318.333 0.629 1 0 endogenous,in-vitro DCAFHM O=c1[n-]c(=O)n([C@H]2C=C[C@H](O)C2)cc1I ZINC000095572004 185380474 /nfs/dbraw/zinc/38/04/74/185380474.db2.gz BJENWHCJDIMOJQ-WDSKDSINSA-N -1 3 320.086 0.003 1 0 DCAFHM O=c1[n-]c(=O)n([C@@H]2C=C[C@@H](O)C2)cc1I ZINC000095572003 185380456 /nfs/dbraw/zinc/38/04/56/185380456.db2.gz BJENWHCJDIMOJQ-PHDIDXHHSA-N -1 3 320.086 0.003 1 0 DCAFHM N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027028 571765561 /nfs/dbraw/zinc/76/55/61/571765561.db2.gz OHUXOEXBXPZKPT-QWHCGFSZSA-N -1 3 302.334 0.092 1 0 endogenous,in-man DCAFHM N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027028 571765564 /nfs/dbraw/zinc/76/55/64/571765564.db2.gz OHUXOEXBXPZKPT-QWHCGFSZSA-N -1 3 302.334 0.092 1 0 endogenous,in-man DCAFHM COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])[C@H](C)c1ccccc1 ZINC000096902545 185390430 /nfs/dbraw/zinc/39/04/30/185390430.db2.gz FPLZUDXEDFSXOE-SUZMYJTESA-N -1 3 308.334 0.250 1 0 DCAFHM CCNc1ncc(C(=O)N2Cc3nc(C)[n-]c(=O)c3C2)cn1 ZINC000092066895 193151780 /nfs/dbraw/zinc/15/17/80/193151780.db2.gz ZTHICBUFBCJEAP-UHFFFAOYSA-N -1 3 300.322 0.456 1 0 DCAFHM COc1ccc(S(=O)(=O)c2c[n-]c3ncnn3c2=O)cc1 ZINC000013362911 395688577 /nfs/dbraw/zinc/68/85/77/395688577.db2.gz IPPBWYMUKUZWNG-UHFFFAOYSA-N -1 3 306.303 0.671 1 0 DCAFHM CCCCCCNC(=O)n1cc(N2CCOCC2)c(=O)[n-]c1=O ZINC000095590624 185382161 /nfs/dbraw/zinc/38/21/61/185382161.db2.gz RGKUHRPLIWRTSV-UHFFFAOYSA-N -1 3 324.381 0.511 1 0 DCAFHM NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc([O-])cc1 ZINC000084742196 192465119 /nfs/dbraw/zinc/46/51/19/192465119.db2.gz OOLHISNPFKVFKX-ZDUSSCGKSA-N -1 3 319.361 0.379 1 0 DCAFHM COC(=O)[C@]1(O)C(Cl)=C[C@H]2Oc3cccc(O)c3C([O-])=C21 ZINC000040587691 183106218 /nfs/dbraw/zinc/10/62/18/183106218.db2.gz JYCCBDSKURVFFQ-UGQGEIBHSA-N -1 3 310.689 0.993 1 0 in-vitro DCAFHM CCOc1c(Br)cnc2c1c(=O)[n-]c(=O)n2C ZINC000026421431 517724102 /nfs/dbraw/zinc/72/41/02/517724102.db2.gz LVHMVJMRBMOABA-UHFFFAOYSA-N -1 3 300.112 0.783 2 0 DCAFHM CCC(CC)O[C@@H]1C=C(P(=O)([O-])[O-])C[C@H]([NH3+])[C@H]1NC(C)=O ZINC000038540546 183002101 /nfs/dbraw/zinc/00/21/01/183002101.db2.gz MSIIIHISTLWEPM-YNEHKIRRSA-N -1 3 320.326 0.858 1 0 in-vivo DCAFHM COc1cc([O-])c2c(c1O)[C@@H](O)[C@@H](CC(C)=O)[C@@H](CO)C2=O ZINC000058590569 184124180 /nfs/dbraw/zinc/12/41/80/184124180.db2.gz WUEWJCUSVRCGFI-DAROEXNTSA-N -1 3 310.302 0.540 1 0 DCAFHM N[C@H](Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100386890 571806337 /nfs/dbraw/zinc/80/63/37/571806337.db2.gz MRGPFLFUFMHRRB-GFCCVEGCSA-N -1 3 318.333 0.629 1 0 endogenous,in-vitro DCAFHM N[C@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100386890 571806341 /nfs/dbraw/zinc/80/63/41/571806341.db2.gz MRGPFLFUFMHRRB-GFCCVEGCSA-N -1 3 318.333 0.629 1 0 endogenous,in-vitro DCAFHM O=c1[n-]c(=O)n([C@H]2C=C[C@@H](O)C2)cc1I ZINC000095572002 185380536 /nfs/dbraw/zinc/38/05/36/185380536.db2.gz BJENWHCJDIMOJQ-NTSWFWBYSA-N -1 3 320.086 0.003 1 0 DCAFHM N[C@@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069487668 574416133 /nfs/dbraw/zinc/41/61/33/574416133.db2.gz OMZMXHWXRPTXMS-LBPRGKRZSA-N -1 3 302.334 0.924 1 0 endogenous,in-vitro DCAFHM N[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000069487668 574416134 /nfs/dbraw/zinc/41/61/34/574416134.db2.gz OMZMXHWXRPTXMS-LBPRGKRZSA-N -1 3 302.334 0.924 1 0 endogenous,in-vitro DCAFHM OC[C@@H]1O[C@@H](c2scc3c2[n-]cnc3=S)[C@@H](O)[C@@H]1O ZINC000006499840 181346646 /nfs/dbraw/zinc/34/66/46/181346646.db2.gz WNIQCHQWBKTBCU-DHJWIAQBSA-N -1 3 300.361 0.508 1 0 DCAFHM Nc1nc2c(nnn2Cc2ccccc2F)c(-c2cn[n-]n2)n1 ZINC000040877183 183145416 /nfs/dbraw/zinc/14/54/16/183145416.db2.gz WCWZDKZUOSZJPV-UHFFFAOYSA-N -1 3 311.284 0.776 1 0 DCAFHM OC[C@@H]1O[C@H](c2scc3c2[n-]cnc3=S)[C@@H](O)[C@@H]1O ZINC000006499836 181346880 /nfs/dbraw/zinc/34/68/80/181346880.db2.gz WNIQCHQWBKTBCU-VHKYIWFCSA-N -1 3 300.361 0.508 1 0 DCAFHM O=C([O-])CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2 ZINC000028456314 182524020 /nfs/dbraw/zinc/52/40/20/182524020.db2.gz UCKMCHCSOYXGOJ-UHFFFAOYSA-N -1 3 305.334 0.599 1 0 DCAFHM CC1([NH2+]C[C@@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)CC1 ZINC000033824057 182723496 /nfs/dbraw/zinc/72/34/96/182723496.db2.gz RVLRTJLYUJZKEO-GFCCVEGCSA-N -1 3 300.380 0.939 1 0 DCAFHM Cc1c(F)c(N2CC[C@@H](N)C2)[nH]c2ncc(C(=O)[O-])c(=O)c1-2 ZINC000038927016 183012668 /nfs/dbraw/zinc/01/26/68/183012668.db2.gz DKDZXPOLPBFKGD-SSDOTTSWSA-N -1 3 306.297 0.606 1 0 DCAFHM COC(=O)[C@@]1(O)C(Cl)=C[C@H]2Oc3cccc(O)c3C([O-])=C21 ZINC000040587690 183105943 /nfs/dbraw/zinc/10/59/43/183105943.db2.gz JYCCBDSKURVFFQ-XPLICSAQSA-N -1 3 310.689 0.993 1 0 in-vitro DCAFHM CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)[O-])O[C@H]1CNCc1ccccc1 ZINC000095581487 185380960 /nfs/dbraw/zinc/38/09/60/185380960.db2.gz QEPPALFGXGERAA-AEGPPILISA-N -1 3 320.345 0.009 1 0 DCAFHM CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)O[C@@H]1CO ZINC000028770323 182538768 /nfs/dbraw/zinc/53/87/68/182538768.db2.gz NNHNQFZGCYZOLX-DJLDLDEBSA-N -1 3 324.255 0.240 1 0 DCAFHM CC(C)[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)P(=O)([O-])[O-] ZINC000066074640 184386742 /nfs/dbraw/zinc/38/67/42/184386742.db2.gz QDAZTQKITKVCOA-YPMHNXCESA-N -1 3 300.295 0.832 1 0 DCAFHM N[C@@H](Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100386894 574417754 /nfs/dbraw/zinc/41/77/54/574417754.db2.gz MRGPFLFUFMHRRB-LBPRGKRZSA-N -1 3 318.333 0.629 1 0 endogenous,in-vitro DCAFHM N[C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100386894 574417755 /nfs/dbraw/zinc/41/77/55/574417755.db2.gz MRGPFLFUFMHRRB-LBPRGKRZSA-N -1 3 318.333 0.629 1 0 endogenous,in-vitro DCAFHM CCn1cc(-c2n[n-]c(=S)n2N)c(=O)c2ccc(C)nc21 ZINC000072180486 191071961 /nfs/dbraw/zinc/07/19/61/191071961.db2.gz SIPWJUZGSUTBOI-UHFFFAOYSA-N -1 3 302.363 0.986 1 0 DCAFHM N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027772 571769111 /nfs/dbraw/zinc/76/91/11/571769111.db2.gz OHUXOEXBXPZKPT-OLZOCXBDSA-N -1 3 302.334 0.092 1 0 endogenous,in-man DCAFHM N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027772 571769115 /nfs/dbraw/zinc/76/91/15/571769115.db2.gz OHUXOEXBXPZKPT-OLZOCXBDSA-N -1 3 302.334 0.092 1 0 endogenous,in-man DCAFHM Cc1c(F)c(N2CC[C@H](N)C2)[nH]c2ncc(C(=O)[O-])c(=O)c1-2 ZINC000073296604 191300986 /nfs/dbraw/zinc/30/09/86/191300986.db2.gz DKDZXPOLPBFKGD-ZETCQYMHSA-N -1 3 306.297 0.606 1 0 DCAFHM Nc1nccc(-c2cc(N3CCS(=O)(=O)CC3)ccc2[O-])n1 ZINC000072108462 191038044 /nfs/dbraw/zinc/03/80/44/191038044.db2.gz ZKOQFSUEYNBDLG-UHFFFAOYSA-N -1 3 320.374 0.666 1 0 DCAFHM CCS(=O)(=O)[N-]N(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000026263086 182435093 /nfs/dbraw/zinc/43/50/93/182435093.db2.gz DMOPKAXMWMNQGX-UHFFFAOYSA-N -1 3 312.800 0.815 1 0 DCAFHM CCOC(=O)OC[C@@H]1CC[C@H](n2cnc3c2nc[n-]c3=O)O1 ZINC000039175497 183015094 /nfs/dbraw/zinc/01/50/94/183015094.db2.gz LYWWKMDQMJNNJN-DTWKUNHWSA-N -1 3 308.294 0.970 1 0 DCAFHM N[C@@H](Cc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000040420634 183064690 /nfs/dbraw/zinc/06/46/90/183064690.db2.gz SOMMQQWLIGMQQM-KBPBESRZSA-N -1 3 314.345 0.318 1 0 DCAFHM N[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000040420634 183064691 /nfs/dbraw/zinc/06/46/91/183064691.db2.gz SOMMQQWLIGMQQM-KBPBESRZSA-N -1 3 314.345 0.318 1 0 DCAFHM COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])[C@H](C)c1ccccc1 ZINC000096902543 185390474 /nfs/dbraw/zinc/39/04/74/185390474.db2.gz FPLZUDXEDFSXOE-CDMKHQONSA-N -1 3 308.334 0.250 1 0 DCAFHM CCOc1ccc2[nH]n(C[C@@]3(C)NC(=O)[N-]C3=O)c(=O)c2c1 ZINC000038265713 182996167 /nfs/dbraw/zinc/99/61/67/182996167.db2.gz VHMRFOPHQUZVGY-CQSZACIVSA-N -1 3 304.306 0.326 1 0 DCAFHM N[C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388668 574418393 /nfs/dbraw/zinc/41/83/93/574418393.db2.gz QNQRHSNJEAFFOV-GFCCVEGCSA-N -1 3 318.333 0.629 1 0 endogenous,in-vitro DCAFHM N[C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000100388668 574418394 /nfs/dbraw/zinc/41/83/94/574418394.db2.gz QNQRHSNJEAFFOV-GFCCVEGCSA-N -1 3 318.333 0.629 1 0 endogenous,in-vitro DCAFHM