smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cn1cccn1)N1CCOC[C@H](Cc2cc(=O)[n-]cn2)C1 ZINC000257302118 203027799 /nfs/dbraw/zinc/02/77/99/203027799.db2.gz SBPQOALGKZANSV-GFCCVEGCSA-N -1 3 317.349 0.096 40 0 DCABHM COc1cccc(N2C(=O)C[C@@H](SC[C@H](N)C(=O)[O-])C2=O)c1 ZINC000016899777 182062867 /nfs/dbraw/zinc/06/28/67/182062867.db2.gz MTPOCQLTBXLKLD-WDEREUQCSA-N -1 3 324.358 0.472 40 0 DCABHM CCc1cccc(C)c1NS(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000032553923 395711484 /nfs/dbraw/zinc/71/14/84/395711484.db2.gz OCCQNYSIHZCBHF-UHFFFAOYSA-N -1 3 309.347 0.735 40 0 DCABHM Cc1nn(C)cc1CN1CC[C@@H](c2[n-]ncc2S(C)(=O)=O)C1 ZINC000257203703 396037201 /nfs/dbraw/zinc/03/72/01/396037201.db2.gz ARGMDXAFFKQRBK-LLVKDONJSA-N -1 3 323.422 0.845 40 0 DCABHM Cc1nn(C)cc1CN1CC[C@@H](c2n[n-]cc2S(C)(=O)=O)C1 ZINC000257203703 396037202 /nfs/dbraw/zinc/03/72/02/396037202.db2.gz ARGMDXAFFKQRBK-LLVKDONJSA-N -1 3 323.422 0.845 40 0 DCABHM O=C(CN1CC(=O)[N-]C1=O)Nc1ccc2c(c1)CCC(=O)N2 ZINC000599394822 397428693 /nfs/dbraw/zinc/42/86/93/397428693.db2.gz CGDBDXBWSWBGEG-UHFFFAOYSA-N -1 3 302.290 0.062 40 0 DCABHM COC(=O)[C@H]1Cc2[nH]cnc2[C@H](c2c(CO)cnc(C)c2[O-])N1 ZINC000013211775 415147451 /nfs/dbraw/zinc/14/74/51/415147451.db2.gz SQQRDIAUTMZIQN-MFKMUULPSA-N -1 3 318.333 0.088 40 0 DCABHM COC(=O)[C@H]1Cc2nc[nH]c2[C@H](c2c(CO)cnc(C)c2[O-])N1 ZINC000013211775 415147460 /nfs/dbraw/zinc/14/74/60/415147460.db2.gz SQQRDIAUTMZIQN-MFKMUULPSA-N -1 3 318.333 0.088 40 0 DCABHM COc1ccc(OC)c(C[C@@H](C(=O)[O-])N2CCN(C)CC2)c1 ZINC000225148518 295176744 /nfs/dbraw/zinc/17/67/44/295176744.db2.gz WKDUIJDXFVBCLH-AWEZNQCLSA-N -1 3 308.378 0.947 40 0 DCABHM O=C([O-])[C@@H](CO)NCc1cnc(CCc2ccccc2)nc1 ZINC000218766385 545940119 /nfs/dbraw/zinc/94/01/19/545940119.db2.gz WCQAXPFXEURHDJ-CQSZACIVSA-N -1 3 301.346 0.797 40 0 DCABHM N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004533519 181120988 /nfs/dbraw/zinc/12/09/88/181120988.db2.gz XMAUFHMAAVTODF-QWHCGFSZSA-N -1 3 302.334 0.092 40 0 endogenous,in-man DCABHM N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004533519 181120992 /nfs/dbraw/zinc/12/09/92/181120992.db2.gz XMAUFHMAAVTODF-QWHCGFSZSA-N -1 3 302.334 0.092 40 0 endogenous,in-man DCABHM CCc1ccc([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1 ZINC000005055879 181198320 /nfs/dbraw/zinc/19/83/20/181198320.db2.gz IZFDWISUEUGMTP-UHFFFAOYSA-N -1 3 323.374 0.447 40 0 DCABHM N[C@@H](CS[C@@H]1CC(=O)N(c2ccccc2F)C1=O)C(=O)[O-] ZINC000016899850 182063130 /nfs/dbraw/zinc/06/31/30/182063130.db2.gz NPUNKDFNKVITGB-WCBMZHEXSA-N -1 3 312.322 0.603 40 0 DCABHM O=C([O-])c1ccccc1OCCCN1CCN(CCO)CC1 ZINC000019798077 182151142 /nfs/dbraw/zinc/15/11/42/182151142.db2.gz TZDODJKNCHPBBP-UHFFFAOYSA-N -1 3 308.378 0.764 40 0 DCABHM O=CNc1ccc([N-]S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000217400840 257132632 /nfs/dbraw/zinc/13/26/32/257132632.db2.gz PJKGKRUDPSAQCZ-NSHDSACASA-N -1 3 318.376 0.184 40 0 DCABHM COCc1cc(=O)[n-]c(N2CCN(c3ncccn3)CC2)n1 ZINC000022448376 395691876 /nfs/dbraw/zinc/69/18/76/395691876.db2.gz ZBRMQLMWEMUSHZ-UHFFFAOYSA-N -1 3 302.338 0.033 40 0 DCABHM 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 ZINC000002326539 395681471 /nfs/dbraw/zinc/68/14/71/395681471.db2.gz RGTBYNJLXMRUQN-KXSLGULGSA-N -1 3 309.325 0.780 40 0 DCABHM Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21 ZINC000002540762 395681568 /nfs/dbraw/zinc/68/15/68/395681568.db2.gz RJWWSGDZPMTGGM-UHFFFAOYSA-N -1 3 305.309 0.785 40 0 DCABHM O=C([O-])CN1CCOC[C@@]2(C[C@H](CNc3cccnc3)CO2)C1 ZINC000096240664 395750888 /nfs/dbraw/zinc/75/08/88/395750888.db2.gz MFMHLEYFUNMMCG-CZUORRHYSA-N -1 3 321.377 0.686 40 0 DCABHM N[C@H](CS[C@H]1CC(=O)N(c2ccccc2F)C1=O)C(=O)[O-] ZINC000100855981 395763841 /nfs/dbraw/zinc/76/38/41/395763841.db2.gz NPUNKDFNKVITGB-SCZZXKLOSA-N -1 3 312.322 0.603 40 0 DCABHM N[C@@H](CS[C@H]1CC(=O)N(c2cccc(F)c2)C1=O)C(=O)[O-] ZINC000100855999 395763996 /nfs/dbraw/zinc/76/39/96/395763996.db2.gz ZOZJVPXVPDHDOS-UWVGGRQHSA-N -1 3 312.322 0.603 40 0 DCABHM Cn1nccc1CN1CCOC[C@@H](Cc2cc(=O)[n-]cn2)C1 ZINC000257243039 396042585 /nfs/dbraw/zinc/04/25/85/396042585.db2.gz IFGROXCPBDEDFO-LBPRGKRZSA-N -1 3 303.366 0.607 40 0 DCABHM CC(C)C[C@@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000005519475 181253036 /nfs/dbraw/zinc/25/30/36/181253036.db2.gz LSPYFSHXDAYVDI-TUAOUCFPSA-N -1 3 315.414 0.480 40 0 DCABHM Cn1cnc(S(=O)(=O)[N-][C@H]2CCCN(c3ccccn3)C2)c1 ZINC000257310865 203033988 /nfs/dbraw/zinc/03/39/88/203033988.db2.gz UGYRWNCZDZNBAA-LBPRGKRZSA-N -1 3 321.406 0.762 40 0 DCABHM Cc1c[nH]c([C@H]2CCCN(C(=O)c3cc(=O)[n-]c(=O)[nH]3)C2)n1 ZINC000257326714 203050880 /nfs/dbraw/zinc/05/08/80/203050880.db2.gz WYHOWTBFWJQOFB-VIFPVBQESA-N -1 3 303.322 0.939 40 0 DCABHM O=C([O-])c1cccc(OCCCN2CCN(CCO)CC2)c1 ZINC000019798076 182151034 /nfs/dbraw/zinc/15/10/34/182151034.db2.gz VVINXTWJVARJSM-UHFFFAOYSA-N -1 3 308.378 0.764 40 0 DCABHM CC(C)CCN1C[C@H]2[N-]S(=O)(=O)c3cccnc3O[C@H]2C1 ZINC000514290383 257215224 /nfs/dbraw/zinc/21/52/24/257215224.db2.gz ZSVZRLFNZKGOAB-NEPJUHHUSA-N -1 3 311.407 0.851 40 0 biogenic,in-vitro DCABHM 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 ZINC000002308413 395681475 /nfs/dbraw/zinc/68/14/75/395681475.db2.gz PGAGSPWHPNHQCY-KXSLGULGSA-N -1 3 309.325 0.780 40 0 DCABHM Cc1ccc(CN(Cc2nc(N)cc(=O)[n-]2)S(C)(=O)=O)cc1 ZINC000049468807 395831977 /nfs/dbraw/zinc/83/19/77/395831977.db2.gz ZMEJJWLJEOLJTO-UHFFFAOYSA-N -1 3 322.390 0.622 40 0 DCABHM Cc1nc([C@H]2COCCN2C(=O)c2ccnnc2)cc(=O)[n-]1 ZINC000257249237 396043492 /nfs/dbraw/zinc/04/34/92/396043492.db2.gz JHKDWIFIKQRTEN-GFCCVEGCSA-N -1 3 301.306 0.494 40 0 DCABHM CCCN(Cc1ccccc1C(=O)[O-])[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291685 396648543 /nfs/dbraw/zinc/64/85/43/396648543.db2.gz RORSCOJOOGZNKQ-KFWWJZLASA-N -1 3 309.362 0.717 40 0 DCABHM N[C@H](CS[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O)C(=O)[O-] ZINC000006883260 415135283 /nfs/dbraw/zinc/13/52/83/415135283.db2.gz YCCBGHMBQCJRCB-NXEZZACHSA-N -1 3 312.322 0.603 40 0 DCABHM CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](C)N)C(C)C)C(=O)[O-] ZINC000030836171 279000121 /nfs/dbraw/zinc/00/01/21/279000121.db2.gz RFJNDTQGEJRBHO-GMTAPVOTSA-N -1 3 301.387 0.090 40 0 DCABHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1c2ccccc2C[C@H]1C ZINC000020489263 300889765 /nfs/dbraw/zinc/88/97/65/300889765.db2.gz FLEXLSPPKFDQAU-MRVPVSSYSA-N -1 3 321.358 0.512 40 0 DCABHM CCn1cc(C(=O)N2CCO[C@@H](c3cc(=O)[n-]c(C)n3)C2)cn1 ZINC000257306225 203028927 /nfs/dbraw/zinc/02/89/27/203028927.db2.gz STJNKECPTGBYQM-CYBMUJFWSA-N -1 3 317.349 0.921 40 0 DCABHM Cc1nc[nH]c1CN1CCOC[C@H](Cc2cc(=O)[n-]cn2)C1 ZINC000257320610 203045698 /nfs/dbraw/zinc/04/56/98/203045698.db2.gz VXOKNYGNAWGSGT-GFCCVEGCSA-N -1 3 303.366 0.905 40 0 DCABHM COc1ccc(NC(=O)C(=S)[N-]N2CCN(C)CC2)cc1 ZINC000020220181 257268982 /nfs/dbraw/zinc/26/89/82/257268982.db2.gz HRJLARRLOOTSBV-UHFFFAOYSA-N -1 3 308.407 0.713 40 0 DCABHM NC(=O)CCc1c([O-])nc(N)n1C(=O)OCc1ccccc1 ZINC000032068464 395709091 /nfs/dbraw/zinc/70/90/91/395709091.db2.gz FEAHAQRLGWPFHJ-SNVBAGLBSA-N -1 3 304.306 0.114 40 0 DCABHM Cc1nc([C@@H]2CN(CC3(O)CCOCC3)CCO2)cc(=O)[n-]1 ZINC000257266341 396045346 /nfs/dbraw/zinc/04/53/46/396045346.db2.gz MCOYPGWQDDUULC-ZDUSSCGKSA-N -1 3 309.366 0.405 40 0 DCABHM Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cc(=O)[n-]c(=O)[nH]2)n1 ZINC000257308353 301024190 /nfs/dbraw/zinc/02/41/90/301024190.db2.gz TWKTYAMSZCINFI-VIFPVBQESA-N -1 3 305.294 0.133 40 0 DCABHM Cn1cccc1C(=O)N1CCO[C@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257276768 203006084 /nfs/dbraw/zinc/00/60/84/203006084.db2.gz NVANFFAEPYGVNW-CYBMUJFWSA-N -1 3 316.361 0.995 40 0 DCABHM Cc1nccc(N2CCOC[C@@H](Cc3cc(=O)[n-]cn3)C2)n1 ZINC000257276394 203004806 /nfs/dbraw/zinc/00/48/06/203004806.db2.gz NTMVRKNZIPNVLG-LBPRGKRZSA-N -1 3 301.350 0.976 40 0 DCABHM O=C(c1cccnn1)N1CCOC[C@@H](Cc2cc(=O)[n-]cn2)C1 ZINC000257224880 296266702 /nfs/dbraw/zinc/26/67/02/296266702.db2.gz FDUYSDZLGIKWFW-NSHDSACASA-N -1 3 315.333 0.304 40 0 DCABHM O=C(NCCN1CCOCC1)c1c[n-]c2ccccc2c1=O ZINC000053760042 395888503 /nfs/dbraw/zinc/88/85/03/395888503.db2.gz GYGOJCMVYHIMQN-UHFFFAOYSA-N -1 3 301.346 0.590 40 0 DCABHM CC(=O)N[C@H]1CCN(Cc2ccccc2C(=O)[O-])CC[C@@H]1O ZINC000257222304 396040095 /nfs/dbraw/zinc/04/00/95/396040095.db2.gz DSTVURGHJOUQTM-GJZGRUSLSA-N -1 3 306.362 0.846 40 0 DCABHM CCCS(=O)(=O)N1CCO[C@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257229379 416334846 /nfs/dbraw/zinc/33/48/46/416334846.db2.gz FXWWYEXYKDDXKO-GFCCVEGCSA-N -1 3 315.395 0.555 40 0 DCABHM Cc1nc([C@@H]2CN(C(=O)c3cccnn3)CCO2)cc(=O)[n-]1 ZINC000257331364 416335336 /nfs/dbraw/zinc/33/53/36/416335336.db2.gz XSOBEFFUOZUFCH-LBPRGKRZSA-N -1 3 301.306 0.494 40 0 DCABHM NCC(=O)N1CCC(c2ccnc([N-]c3ncccn3)n2)CC1 ZINC000257243378 333806205 /nfs/dbraw/zinc/80/62/05/333806205.db2.gz IGQWZZZTQWWTFY-UHFFFAOYSA-N -1 3 313.365 0.675 40 0 DCABHM CC(C)Nc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)[O-])cn1 ZINC000218760743 545940562 /nfs/dbraw/zinc/94/05/62/545940562.db2.gz MEFQWIAYBFJTPV-GFCCVEGCSA-N -1 3 304.354 0.806 40 0 DCABHM CN(C)c1nc([C@H]2CCN(C(=O)[C@H]3CCCO3)C2)cc(=O)[n-]1 ZINC000072395213 191149794 /nfs/dbraw/zinc/14/97/94/191149794.db2.gz YVNUJBCWYQXCAK-CMPLNLGQSA-N -1 3 306.366 0.331 40 0 DCABHM COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)[N-]2 ZINC000003871900 181050991 /nfs/dbraw/zinc/05/09/91/181050991.db2.gz SLQMNVJNDYLJSF-VIFPVBQESA-N -1 3 324.358 0.621 40 0 in-vitro DCABHM [NH3+][C@@H](Cc1ccc([O-])cc1I)C(=O)[O-] ZINC000006092093 181311882 /nfs/dbraw/zinc/31/18/82/181311882.db2.gz BMBZSHPNHVPCNG-QMMMGPOBSA-N -1 3 307.087 0.951 40 0 DCABHM Cc1nc([C@H]2CN(CC(=O)N3CCCCC3)CCO2)cc(=O)[n-]1 ZINC000257300719 203025848 /nfs/dbraw/zinc/02/58/48/203025848.db2.gz RVLJYVTVGNUJDJ-CQSZACIVSA-N -1 3 320.393 0.876 40 0 DCABHM N[C@@H](CS[C@@H]1CC(=O)N(c2cccc(F)c2)C1=O)C(=O)[O-] ZINC000016899870 182062873 /nfs/dbraw/zinc/06/28/73/182062873.db2.gz ZOZJVPXVPDHDOS-VHSXEESVSA-N -1 3 312.322 0.603 40 0 DCABHM COc1cc2c(c(OC)c1OC)CN[C@]1(C(=O)[O-])CN(C)C[C@H]21 ZINC000217674855 257131278 /nfs/dbraw/zinc/13/12/78/257131278.db2.gz QHPXSDWOGGTAIG-BDJLRTHQSA-N -1 3 322.361 0.668 40 0 DCABHM O=C1[N-]C(=O)c2cc(S(=O)(=O)NNc3ccccc3)ccc21 ZINC000226860441 395867323 /nfs/dbraw/zinc/86/73/23/395867323.db2.gz QQSOHWFWGZVKQV-UHFFFAOYSA-N -1 3 317.326 0.876 40 0 DCABHM Cc1nc([C@H]2CN(CC3(O)CCOCC3)CCO2)cc(=O)[n-]1 ZINC000257266340 396045360 /nfs/dbraw/zinc/04/53/60/396045360.db2.gz MCOYPGWQDDUULC-CYBMUJFWSA-N -1 3 309.366 0.405 40 0 DCABHM CCc1ccnc(C(=O)N2CCC[C@]3(C2)NC(=O)[N-]C3=O)c1 ZINC000408450906 160110984 /nfs/dbraw/zinc/11/09/84/160110984.db2.gz KCDNCNNOMQBXFG-OAHLLOKOSA-N -1 3 302.334 0.458 40 0 DCABHM O=C(c1ccc2n[n-]nc2c1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257327609 203050127 /nfs/dbraw/zinc/05/01/27/203050127.db2.gz XCAVJPZGJRXMSC-ZFWWWQNUSA-N -1 3 302.334 0.714 40 0 DCABHM Cn1nccc1C(=O)N1CCO[C@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257344653 203067089 /nfs/dbraw/zinc/06/70/89/203067089.db2.gz 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ZINC000005722559 181276771 /nfs/dbraw/zinc/27/67/71/181276771.db2.gz WORXQTWCHRUKRH-UHFFFAOYSA-N -1 3 302.294 0.169 40 0 DCABHM Cc1noc(C)c1S(=O)(=O)[N-]CCCN1CCOCC1 ZINC000104757998 194034950 /nfs/dbraw/zinc/03/49/50/194034950.db2.gz NYRBTEFVZPLAAK-UHFFFAOYSA-N -1 3 303.384 0.292 40 0 DCABHM Cc1cccc(C)c1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000012647998 395687935 /nfs/dbraw/zinc/68/79/35/395687935.db2.gz WSNJPHPSYQTPBS-UHFFFAOYSA-N -1 3 323.374 0.502 40 0 DCABHM O=C1CS[C@H](c2ccccc2)N1Nc1nc([O-])cc(=O)[nH]1 ZINC000001651108 395680920 /nfs/dbraw/zinc/68/09/20/395680920.db2.gz BRFYTHSKZGPAPK-GFCCVEGCSA-N -1 3 304.331 0.168 40 0 DCABHM O=C(Nc1nnc(C(F)(F)F)s1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000059387046 415340286 /nfs/dbraw/zinc/34/02/86/415340286.db2.gz BXYQLRANQHZMDB-UHFFFAOYSA-N -1 3 307.213 0.186 40 0 DCABHM CCc1ccc(-n2c(=O)[nH]c(C(=O)[O-])c(CN(C)C)c2=O)cc1 ZINC000222662071 545941763 /nfs/dbraw/zinc/94/17/63/545941763.db2.gz HBMAGAVERDQSLO-UHFFFAOYSA-N -1 3 317.345 0.848 40 0 DCABHM 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301.306 0.494 40 0 DCABHM CN(C)Cc1c(=O)n(-c2ccc(F)cc2)c(=O)[nH]c1C(=O)[O-] ZINC000222663408 545941850 /nfs/dbraw/zinc/94/18/50/545941850.db2.gz VGYPXQURXJOPKB-UHFFFAOYSA-N -1 3 307.281 0.425 40 0 DCABHM C[C@@H](C(=O)[O-])N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000261668845 600948527 /nfs/dbraw/zinc/94/85/27/600948527.db2.gz GZFNUSKTSRBYAE-NSHDSACASA-N -1 3 316.361 0.926 40 0 DCABHM Cc1cc(=O)[n-]c([C@@H]2CCCN(C(=O)c3cnn(C)c3)C2)n1 ZINC000072351258 191128637 /nfs/dbraw/zinc/12/86/37/191128637.db2.gz MJLBXMKDYFPXSH-LLVKDONJSA-N -1 3 301.350 0.832 40 0 DCABHM Cc1cc(=O)[n-]c(C2CCN(C(=O)c3cnn(C)c3)CC2)n1 ZINC000072364398 191133025 /nfs/dbraw/zinc/13/30/25/191133025.db2.gz VMSYXDBYQHCGIR-UHFFFAOYSA-N -1 3 301.350 0.832 40 0 DCABHM Cn1ccnc1CN1CCC[C@H](c2[n-]ncc2S(C)(=O)=O)C1 ZINC000072385841 191144440 /nfs/dbraw/zinc/14/44/40/191144440.db2.gz RUNRGXNRKWLRIH-NSHDSACASA-N -1 3 323.422 0.926 40 0 DCABHM Cn1ccnc1CN1CCC[C@H](c2n[n-]cc2S(C)(=O)=O)C1 ZINC000072385841 191144441 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