smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000001678412 194131196 /nfs/dbraw/zinc/13/11/96/194131196.db2.gz BKJRBJFAWQCYRB-AWEZNQCLSA-N -2 0 484.473 -0.369 40 0 JBABRL Nc1nc2nc3c(=O)n(-c4ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc4)cc-3[n-]c2c(=O)[nH]1 ZINC000001745460 194133247 /nfs/dbraw/zinc/13/32/47/194133247.db2.gz KRSGNZLDIIQEHN-SNVBAGLBSA-N -3 0 467.398 -0.545 40 0 JBABRL Nc1nc(N)c2[nH]c3cn(-c4ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc4)c(=O)c-3nc2n1 ZINC000001745462 194133253 /nfs/dbraw/zinc/13/32/53/194133253.db2.gz HZYYBORWWBCZHQ-SNVBAGLBSA-N -2 0 466.414 -0.208 40 0 JBABRL Nc1nc2nc3c(=O)n(-c4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc4)cc-3[n-]c2c(=O)[nH]1 ZINC000002035058 194156451 /nfs/dbraw/zinc/15/64/51/194156451.db2.gz KRSGNZLDIIQEHN-JTQLQIEISA-N -3 0 467.398 -0.545 40 0 JBABRL O=C([N-]n1c(=O)c2cc3c(cc2c1=O)c(=O)n([N-]C(=O)c1cccnc1)c3=O)c1cccnc1 ZINC000003144061 194231626 /nfs/dbraw/zinc/23/16/26/194231626.db2.gz YYTHJYFBGJFMBF-UHFFFAOYSA-N -2 0 456.374 -0.530 40 0 JBABRL Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21 ZINC000004228243 194385343 /nfs/dbraw/zinc/38/53/43/194385343.db2.gz QYNUQALWYRSVHF-OLZOCXBDSA-N -2 0 457.447 -0.522 40 0 endogenous,investigational JBABRL O=C([O-])CNS(=O)(=O)c1ccc(OCCOc2ccc(S(=O)(=O)NCC(=O)[O-])cc2)cc1 ZINC000004769284 527612309 /nfs/dbraw/zinc/61/23/09/527612309.db2.gz NGRKKNMTPCTANG-UHFFFAOYSA-N -2 0 488.496 -0.130 40 0 JBABRL Nc1nc2ncc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1 ZINC000005385480 527541789 /nfs/dbraw/zinc/54/17/89/527541789.db2.gz UGWUWNVTCLDEOG-ZDUSSCGKSA-N -2 0 469.414 -0.494 40 0 in-vitro JBABRL [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000005706833 554492873 /nfs/dbraw/zinc/49/28/73/554492873.db2.gz BPCLDCNZBUYGOD-KBMXLJTQSA-N -2 0 462.459 -0.179 40 0 JBABRL [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000005706834 554492923 /nfs/dbraw/zinc/49/29/23/554492923.db2.gz BPCLDCNZBUYGOD-VNQPRFMTSA-N -2 0 462.459 -0.179 40 0 JBABRL [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000005706835 554492862 /nfs/dbraw/zinc/49/28/62/554492862.db2.gz BPCLDCNZBUYGOD-BMFZPTHFSA-N -2 0 462.459 -0.179 40 0 JBABRL [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000005706836 554492890 /nfs/dbraw/zinc/49/28/90/554492890.db2.gz BPCLDCNZBUYGOD-FVQBIDKESA-N -2 0 462.459 -0.179 40 0 JBABRL Nc1nc2ncc(CCNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1 ZINC000008626487 527542148 /nfs/dbraw/zinc/54/21/48/527542148.db2.gz QXARTGUOGAZGKO-ZDUSSCGKSA-N -2 0 455.431 -0.002 40 0 JBABRL Nc1nc(=O)c2c([nH]1)NC[C@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O ZINC000008655682 527559251 /nfs/dbraw/zinc/55/92/51/527559251.db2.gz GOPPVQOEWUBPLM-KBPBESRZSA-N -2 0 487.473 -0.341 40 0 JBABRL CN(Cc1nc2c(N)nc(N)nc2[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000008655696 523554641 /nfs/dbraw/zinc/55/46/41/523554641.db2.gz HODZDDDNGRLGSI-NSHDSACASA-N -2 0 470.446 -0.656 40 0 world JBABRL CN(Cc1nc2c(N)nc(N)nc2[nH]c1=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000008655698 523554835 /nfs/dbraw/zinc/55/48/35/523554835.db2.gz HODZDDDNGRLGSI-LLVKDONJSA-N -2 0 470.446 -0.026 40 0 in-vitro JBABRL Nc1nc2c(c(=O)[nH]1)N=C(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000011536135 571693414 /nfs/dbraw/zinc/69/34/14/571693414.db2.gz UXFQDXABPXWSTK-ZDUSSCGKSA-N -2 0 471.430 -0.439 40 0 endogenous,in-man JBABRL Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000012502783 562960400 /nfs/dbraw/zinc/96/04/00/562960400.db2.gz ODSQODTUNULBHF-JGVFFNPUSA-N -4 0 464.153 -0.358 40 0 in-vivo JBABRL Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 ZINC000013434879 555400575 /nfs/dbraw/zinc/40/05/75/555400575.db2.gz SUYVUBYJARFZHO-ACZMJKKPSA-N -4 0 491.183 -0.600 40 0 JBABRL Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 ZINC000013434881 555400620 /nfs/dbraw/zinc/40/06/20/555400620.db2.gz SUYVUBYJARFZHO-LYFYHCNISA-N -4 0 491.183 -0.600 40 0 JBABRL Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 ZINC000013434883 555400536 /nfs/dbraw/zinc/40/05/36/555400536.db2.gz SUYVUBYJARFZHO-VQVTYTSYSA-N -4 0 491.183 -0.600 40 0 JBABRL Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 ZINC000013434884 555400601 /nfs/dbraw/zinc/40/06/01/555400601.db2.gz SUYVUBYJARFZHO-DSYKOEDSSA-N -4 0 491.183 -0.600 40 0 in-vivo JBABRL Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)n1 ZINC000013540477 1069465211 /nfs/dbraw/zinc/46/52/11/1069465211.db2.gz WJUFDWJKJXOYSB-XVFCMESISA-N -4 0 499.224 -0.843 40 0 JBABRL Nc1ccn([C@@H]2CS[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1 ZINC000013588928 562977894 /nfs/dbraw/zinc/97/78/94/562977894.db2.gz YLEQMGZZMCJKCN-NKWVEPMBSA-N -4 0 469.198 -0.243 40 0 world JBABRL Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000017000503 556199369 /nfs/dbraw/zinc/19/93/69/556199369.db2.gz BKJRBJFAWQCYRB-CQSZACIVSA-N -2 0 484.473 -0.369 40 0 JBABRL Nc1nc(N)c2[nH]c3cn(-c4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc4)c(=O)c-3nc2n1 ZINC000017025308 556204553 /nfs/dbraw/zinc/20/45/53/556204553.db2.gz HZYYBORWWBCZHQ-JTQLQIEISA-N -2 0 466.414 -0.208 40 0 JBABRL CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000017421410 556260689 /nfs/dbraw/zinc/26/06/89/556260689.db2.gz HLIXOCXUWGDBNP-CYBMUJFWSA-N -2 0 455.431 -0.021 40 0 in-vitro JBABRL CCN(CC)C(=O)/C(C#N)=C/c1cc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c([O-])c([N+](=O)[O-])c1 ZINC000022058315 1069365353 /nfs/dbraw/zinc/36/53/53/1069365353.db2.gz QFIJKZUWSRMQEH-ZPSVYOLPSA-N -2 0 481.414 -0.653 40 0 JBABRL O=c1[nH]cnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 ZINC000025758721 556232063 /nfs/dbraw/zinc/23/20/63/556232063.db2.gz UFJPAQSLHAGEBL-VQVTYTSYSA-N -4 0 492.167 -0.889 40 0 JBABRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c(=O)[nH]c2n1 ZINC000034073590 527555547 /nfs/dbraw/zinc/55/55/47/527555547.db2.gz KTRAZHHNSREJAS-JTQLQIEISA-N -2 0 456.419 -0.050 40 0 in-vitro JBABRL O=C([O-])[C@@H]1O[C@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000038401488 574414366 /nfs/dbraw/zinc/41/43/66/574414366.db2.gz FNTJVYCFNVUBOL-BJQFSTQPSA-N -2 0 462.363 -0.152 40 0 endogenous,in-man JBABRL O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 ZINC000062613203 569613019 /nfs/dbraw/zinc/61/30/19/569613019.db2.gz UFJPAQSLHAGEBL-ACZMJKKPSA-N -4 0 492.167 -0.889 40 0 JBABRL O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 ZINC000062613207 569612955 /nfs/dbraw/zinc/61/29/55/569612955.db2.gz UFJPAQSLHAGEBL-LYFYHCNISA-N -4 0 492.167 -0.889 40 0 JBABRL O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1 ZINC000062613214 569613001 /nfs/dbraw/zinc/61/30/01/569613001.db2.gz UFJPAQSLHAGEBL-DSYKOEDSSA-N -4 0 492.167 -0.889 40 0 JBABRL CSc1nc2c(ncn2[C@H]2[C@@H]3C[C@]3(CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(N)n1 ZINC000066032803 1069870742 /nfs/dbraw/zinc/87/07/42/1069870742.db2.gz WJDVSMBTIILRAJ-GPWDXTBVSA-N -3 0 483.336 -0.361 40 0 JBABRL C[C@@H]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])[C@H](C)CC[N@H+](CC(=O)[O-])CCN1CC(=O)[O-] ZINC000068604830 569691568 /nfs/dbraw/zinc/69/15/68/569691568.db2.gz RDBBTODTLDKLHB-HZPDHXFCSA-N -2 0 460.528 -0.896 40 0 JBABRL C[C@@H]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])[C@@H](C)CC[N@H+](CC(=O)[O-])CCN1CC(=O)[O-] ZINC000068604835 569691501 /nfs/dbraw/zinc/69/15/01/569691501.db2.gz RDBBTODTLDKLHB-IYBDPMFKSA-N -2 0 460.528 -0.896 40 0 JBABRL CCN(CC)C(=O)/C(C#N)=C/c1cc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c([O-])c([N+](=O)[O-])c1 ZINC000102206690 1069989586 /nfs/dbraw/zinc/98/95/86/1069989586.db2.gz QFIJKZUWSRMQEH-HOSFDELMSA-N -2 0 481.414 -0.653 40 0 JBABRL Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@H](=O)[O-])O2)c(=O)[nH]c1=O ZINC000148901106 1069130739 /nfs/dbraw/zinc/13/07/39/1069130739.db2.gz DIQZMQQKFVBZPL-XLPZGREQSA-N -3 0 466.169 -0.874 40 0 JBABRL Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)=CN2 ZINC000169748282 1068438041 /nfs/dbraw/zinc/43/80/41/1068438041.db2.gz OWYGALWYBAVELB-ZDUSSCGKSA-N -2 0 471.430 -0.258 40 0 JBABRL C[C@H]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])[C@@H](C)CC[N@H+](CC(=O)[O-])CCN1CC(=O)[O-] ZINC000226643079 570038138 /nfs/dbraw/zinc/03/81/38/570038138.db2.gz RDBBTODTLDKLHB-HOTGVXAUSA-N -2 0 460.528 -0.896 40 0 JBABRL O=C(N=c1[n-]nc(CCSCCc2n[n-]c(=NC(=O)c3nc[nH]n3)s2)s1)c1nc[nH]n1 ZINC000409331756 1067697153 /nfs/dbraw/zinc/69/71/53/1067697153.db2.gz HQTZDYGFEHJGPF-UHFFFAOYSA-N -2 0 478.549 -0.507 40 0 JBABRL Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)oc1=O ZINC000584578379 1067712556 /nfs/dbraw/zinc/71/25/56/1067712556.db2.gz DYNUNTBFWILVDC-CSMHCCOUSA-N -4 0 483.152 -0.898 40 0 JBABRL CO[C@H]1[C@@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1c1c[nH]c(=O)[nH]c1=O ZINC001529045148 1068892516 /nfs/dbraw/zinc/89/25/16/1068892516.db2.gz FKBRHLYKLROHLQ-KVPKETBZSA-N -4 0 498.167 -0.953 40 0 JBABRL CO[C@H]1[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1c1c[nH]c(=O)[nH]c1=O ZINC001529045165 1068892613 /nfs/dbraw/zinc/89/26/13/1068892613.db2.gz FKBRHLYKLROHLQ-NGJRWZKOSA-N -4 0 498.167 -0.953 40 0 JBABRL CC(=O)N[C@H](Cc1ccc(O)c(-c2cc(C[C@H]3NC(=O)[C@H](CC(=O)[O-])NC3=O)ccc2O)c1)C(=O)[O-] ZINC001549184264 1069098592 /nfs/dbraw/zinc/09/85/92/1069098592.db2.gz OCRUFTOJYHVYAX-FGTMMUONSA-N -2 0 499.476 -0.103 40 0 JBABRL CC(=O)N[C@H](Cc1ccc(O)c(-c2cc(C[C@H]3NC(=O)[C@@H](CC(=O)[O-])NC3=O)ccc2O)c1)C(=O)[O-] ZINC001549184265 1069098461 /nfs/dbraw/zinc/09/84/61/1069098461.db2.gz OCRUFTOJYHVYAX-KZNAEPCWSA-N -2 0 499.476 -0.103 40 0 JBABRL CC(=O)N[C@H](Cc1ccc(O)c(-c2cc(C[C@@H]3NC(=O)[C@H](CC(=O)[O-])NC3=O)ccc2O)c1)C(=O)[O-] ZINC001549184266 1069098356 /nfs/dbraw/zinc/09/83/56/1069098356.db2.gz OCRUFTOJYHVYAX-OKZBNKHCSA-N -2 0 499.476 -0.103 40 0 JBABRL CC(=O)N[C@H](Cc1ccc(O)c(-c2cc(C[C@@H]3NC(=O)[C@@H](CC(=O)[O-])NC3=O)ccc2O)c1)C(=O)[O-] ZINC001549184267 1069098508 /nfs/dbraw/zinc/09/85/08/1069098508.db2.gz OCRUFTOJYHVYAX-RCCFBDPRSA-N -2 0 499.476 -0.103 40 0 JBABRL Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)N2C=O ZINC001560405339 1069278482 /nfs/dbraw/zinc/27/84/82/1069278482.db2.gz IBEDLJVBVQHGAR-GFCCVEGCSA-N -2 0 472.438 -0.155 40 0 JBABRL Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)N2C=O ZINC001560405340 1069278640 /nfs/dbraw/zinc/27/86/40/1069278640.db2.gz IBEDLJVBVQHGAR-LBPRGKRZSA-N -2 0 472.438 -0.155 40 0 JBABRL O=C([O-])C[C@](O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)C(=O)C2O)cc1)C(=O)[O-] ZINC001560406084 1069278725 /nfs/dbraw/zinc/27/87/25/1069278725.db2.gz MBBGMWLITLHCQJ-KYWVKHOJSA-N -2 0 458.372 -0.805 40 0 JBABRL O=C([O-])C[C@@](O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)C(=O)C2O)cc1)C(=O)[O-] ZINC001560406085 1069278462 /nfs/dbraw/zinc/27/84/62/1069278462.db2.gz MBBGMWLITLHCQJ-MWKWTDJYSA-N -2 0 458.372 -0.805 40 0 JBABRL