smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2 ZINC000004228243 194385347 /nfs/dbraw/zinc/38/53/47/194385347.db2.gz QYNUQALWYRSVHF-OLZOCXBDSA-N -2 1 457.447 -0.522 40 0 endogenous,investigational JBABML Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000008655682 527559256 /nfs/dbraw/zinc/55/92/56/527559256.db2.gz GOPPVQOEWUBPLM-KBPBESRZSA-N -2 1 487.473 -0.341 40 0 JBABML Nc1nc2c(c(=O)[n-]1)N=C(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000011536135 571693426 /nfs/dbraw/zinc/69/34/26/571693426.db2.gz UXFQDXABPXWSTK-ZDUSSCGKSA-N -3 1 471.430 -0.439 40 0 endogenous,in-man JBABML Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)[nH]c1=O ZINC000012502783 562960402 /nfs/dbraw/zinc/96/04/02/562960402.db2.gz ODSQODTUNULBHF-JGVFFNPUSA-N -3 1 464.153 -0.358 40 0 in-vivo JBABML Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O ZINC000012502783 562960401 /nfs/dbraw/zinc/96/04/01/562960401.db2.gz ODSQODTUNULBHF-JGVFFNPUSA-N -3 1 464.153 -0.358 40 0 in-vivo JBABML Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1 ZINC000013434879 555400579 /nfs/dbraw/zinc/40/05/79/555400579.db2.gz SUYVUBYJARFZHO-ACZMJKKPSA-N -3 1 491.183 -0.600 40 0 JBABML Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1 ZINC000013434879 555400576 /nfs/dbraw/zinc/40/05/76/555400576.db2.gz SUYVUBYJARFZHO-ACZMJKKPSA-N -3 1 491.183 -0.600 40 0 JBABML Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1 ZINC000013434881 555400625 /nfs/dbraw/zinc/40/06/25/555400625.db2.gz SUYVUBYJARFZHO-LYFYHCNISA-N -3 1 491.183 -0.600 40 0 JBABML Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1 ZINC000013434881 555400622 /nfs/dbraw/zinc/40/06/22/555400622.db2.gz SUYVUBYJARFZHO-LYFYHCNISA-N -3 1 491.183 -0.600 40 0 JBABML Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1 ZINC000013434883 555400544 /nfs/dbraw/zinc/40/05/44/555400544.db2.gz SUYVUBYJARFZHO-VQVTYTSYSA-N -3 1 491.183 -0.600 40 0 JBABML Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1 ZINC000013434883 555400542 /nfs/dbraw/zinc/40/05/42/555400542.db2.gz SUYVUBYJARFZHO-VQVTYTSYSA-N -3 1 491.183 -0.600 40 0 JBABML Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1 ZINC000013434884 555400607 /nfs/dbraw/zinc/40/06/07/555400607.db2.gz SUYVUBYJARFZHO-DSYKOEDSSA-N -3 1 491.183 -0.600 40 0 in-vivo JBABML Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1 ZINC000013434884 555400604 /nfs/dbraw/zinc/40/06/04/555400604.db2.gz SUYVUBYJARFZHO-DSYKOEDSSA-N -3 1 491.183 -0.600 40 0 in-vivo JBABML Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=S)n1 ZINC000013540477 1069465275 /nfs/dbraw/zinc/46/52/75/1069465275.db2.gz WJUFDWJKJXOYSB-XVFCMESISA-N -3 1 499.224 -0.843 40 0 JBABML Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=S)n1 ZINC000013540477 1069465231 /nfs/dbraw/zinc/46/52/31/1069465231.db2.gz WJUFDWJKJXOYSB-XVFCMESISA-N -3 1 499.224 -0.843 40 0 JBABML Nc1ccn([C@@H]2CS[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)n1 ZINC000013588928 562977898 /nfs/dbraw/zinc/97/78/98/562977898.db2.gz YLEQMGZZMCJKCN-NKWVEPMBSA-N -3 1 469.198 -0.243 40 0 world JBABML Nc1ccn([C@@H]2CS[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)n1 ZINC000013588928 562977896 /nfs/dbraw/zinc/97/78/96/562977896.db2.gz YLEQMGZZMCJKCN-NKWVEPMBSA-N -3 1 469.198 -0.243 40 0 world JBABML O=c1[nH]cnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1 ZINC000025758721 556232075 /nfs/dbraw/zinc/23/20/75/556232075.db2.gz UFJPAQSLHAGEBL-VQVTYTSYSA-N -3 1 492.167 -0.889 40 0 JBABML O=c1[nH]cnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1 ZINC000025758721 556232070 /nfs/dbraw/zinc/23/20/70/556232070.db2.gz UFJPAQSLHAGEBL-VQVTYTSYSA-N -3 1 492.167 -0.889 40 0 JBABML O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1 ZINC000062613203 569613021 /nfs/dbraw/zinc/61/30/21/569613021.db2.gz UFJPAQSLHAGEBL-ACZMJKKPSA-N -3 1 492.167 -0.889 40 0 JBABML O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1 ZINC000062613203 569613020 /nfs/dbraw/zinc/61/30/20/569613020.db2.gz UFJPAQSLHAGEBL-ACZMJKKPSA-N -3 1 492.167 -0.889 40 0 JBABML O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1 ZINC000062613207 569612959 /nfs/dbraw/zinc/61/29/59/569612959.db2.gz UFJPAQSLHAGEBL-LYFYHCNISA-N -3 1 492.167 -0.889 40 0 JBABML O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1 ZINC000062613207 569612957 /nfs/dbraw/zinc/61/29/57/569612957.db2.gz UFJPAQSLHAGEBL-LYFYHCNISA-N -3 1 492.167 -0.889 40 0 JBABML O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1 ZINC000062613214 569613004 /nfs/dbraw/zinc/61/30/04/569613004.db2.gz UFJPAQSLHAGEBL-DSYKOEDSSA-N -3 1 492.167 -0.889 40 0 JBABML O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1 ZINC000062613214 569613003 /nfs/dbraw/zinc/61/30/03/569613003.db2.gz UFJPAQSLHAGEBL-DSYKOEDSSA-N -3 1 492.167 -0.889 40 0 JBABML CSc1nc2c(ncn2[C@H]2[C@@H]3C[C@]3(CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)[C@@H]2O)c(N)n1 ZINC000066032803 1069870789 /nfs/dbraw/zinc/87/07/89/1069870789.db2.gz WJDVSMBTIILRAJ-GPWDXTBVSA-N -2 1 483.336 -0.361 40 0 JBABML CSc1nc2c(ncn2[C@H]2[C@@H]3C[C@]3(CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)[C@@H]2O)c(N)n1 ZINC000066032803 1069870771 /nfs/dbraw/zinc/87/07/71/1069870771.db2.gz WJDVSMBTIILRAJ-GPWDXTBVSA-N -2 1 483.336 -0.361 40 0 JBABML C[C@@H]1CCN(CC(=O)[O-])CC[N@@H+](CC(=O)[O-])[C@H](C)CCN(CC(=O)[O-])CC[NH+]1CC(=O)[O-] ZINC000068604830 569691576 /nfs/dbraw/zinc/69/15/76/569691576.db2.gz RDBBTODTLDKLHB-HZPDHXFCSA-N -2 1 460.528 -0.896 40 0 JBABML C[C@@H]1CCN(CC(=O)[O-])CC[N@H+](CC(=O)[O-])[C@H](C)CCN(CC(=O)[O-])CC[NH+]1CC(=O)[O-] ZINC000068604830 569691575 /nfs/dbraw/zinc/69/15/75/569691575.db2.gz RDBBTODTLDKLHB-HZPDHXFCSA-N -2 1 460.528 -0.896 40 0 JBABML 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 569691570 /nfs/dbraw/zinc/69/15/70/569691570.db2.gz RDBBTODTLDKLHB-HZPDHXFCSA-N -2 1 460.528 -0.896 40 0 JBABML C[C@@H]1CCN(CC(=O)[O-])CC[N@@H+](CC(=O)[O-])[C@@H](C)CCN(CC(=O)[O-])CC[NH+]1CC(=O)[O-] ZINC000068604835 569691513 /nfs/dbraw/zinc/69/15/13/569691513.db2.gz RDBBTODTLDKLHB-IYBDPMFKSA-N -2 1 460.528 -0.896 40 0 JBABML C[C@@H]1CCN(CC(=O)[O-])CC[N@H+](CC(=O)[O-])[C@@H](C)CCN(CC(=O)[O-])CC[NH+]1CC(=O)[O-] ZINC000068604835 569691512 /nfs/dbraw/zinc/69/15/12/569691512.db2.gz RDBBTODTLDKLHB-IYBDPMFKSA-N -2 1 460.528 -0.896 40 0 JBABML C[C@@H]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])[C@@H](C)CCN(CC(=O)[O-])CC[N@H+]1CC(=O)[O-] ZINC000068604835 569691510 /nfs/dbraw/zinc/69/15/10/569691510.db2.gz RDBBTODTLDKLHB-IYBDPMFKSA-N -2 1 460.528 -0.896 40 0 JBABML C[C@@H]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])[C@@H](C)CCN(CC(=O)[O-])CC[N@@H+]1CC(=O)[O-] ZINC000068604835 569691509 /nfs/dbraw/zinc/69/15/09/569691509.db2.gz RDBBTODTLDKLHB-IYBDPMFKSA-N -2 1 460.528 -0.896 40 0 JBABML C[C@@H]1CC[N@@H+](CC(=O)[O-])CCN(CC(=O)[O-])[C@@H](C)CC[NH+](CC(=O)[O-])CCN1CC(=O)[O-] ZINC000068604835 569691507 /nfs/dbraw/zinc/69/15/07/569691507.db2.gz RDBBTODTLDKLHB-IYBDPMFKSA-N -2 1 460.528 -0.896 40 0 JBABML C[C@@H]1CC[N@H+](CC(=O)[O-])CCN(CC(=O)[O-])[C@@H](C)CC[NH+](CC(=O)[O-])CCN1CC(=O)[O-] ZINC000068604835 569691505 /nfs/dbraw/zinc/69/15/05/569691505.db2.gz RDBBTODTLDKLHB-IYBDPMFKSA-N -2 1 460.528 -0.896 40 0 JBABML 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 569691504 /nfs/dbraw/zinc/69/15/04/569691504.db2.gz RDBBTODTLDKLHB-IYBDPMFKSA-N -2 1 460.528 -0.896 40 0 JBABML 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 1069130782 /nfs/dbraw/zinc/13/07/82/1069130782.db2.gz DIQZMQQKFVBZPL-XLPZGREQSA-N -3 1 466.169 -0.874 40 0 JBABML Nc1nc2c(c(=O)[n-]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)=CN2 ZINC000169748282 1068438062 /nfs/dbraw/zinc/43/80/62/1068438062.db2.gz OWYGALWYBAVELB-ZDUSSCGKSA-N -3 1 471.430 -0.258 40 0 JBABML C[C@H]1CCN(CC(=O)[O-])CC[N@@H+](CC(=O)[O-])[C@@H](C)CCN(CC(=O)[O-])CC[NH+]1CC(=O)[O-] ZINC000226643079 570038143 /nfs/dbraw/zinc/03/81/43/570038143.db2.gz RDBBTODTLDKLHB-HOTGVXAUSA-N -2 1 460.528 -0.896 40 0 JBABML C[C@H]1CCN(CC(=O)[O-])CC[N@H+](CC(=O)[O-])[C@@H](C)CCN(CC(=O)[O-])CC[NH+]1CC(=O)[O-] ZINC000226643079 570038142 /nfs/dbraw/zinc/03/81/42/570038142.db2.gz RDBBTODTLDKLHB-HOTGVXAUSA-N -2 1 460.528 -0.896 40 0 JBABML 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 570038139 /nfs/dbraw/zinc/03/81/39/570038139.db2.gz RDBBTODTLDKLHB-HOTGVXAUSA-N -2 1 460.528 -0.896 40 0 JBABML Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)oc1=O ZINC000584578379 1067712590 /nfs/dbraw/zinc/71/25/90/1067712590.db2.gz DYNUNTBFWILVDC-CSMHCCOUSA-N -3 1 483.152 -0.898 40 0 JBABML Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)oc1=O ZINC000584578379 1067712581 /nfs/dbraw/zinc/71/25/81/1067712581.db2.gz DYNUNTBFWILVDC-CSMHCCOUSA-N -3 1 483.152 -0.898 40 0 JBABML CO[C@H]1[C@@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O[C@H]1c1c[nH]c(=O)[nH]c1=O ZINC001529045148 1068892550 /nfs/dbraw/zinc/89/25/50/1068892550.db2.gz FKBRHLYKLROHLQ-KVPKETBZSA-N -3 1 498.167 -0.953 40 0 JBABML CO[C@H]1[C@@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O[C@H]1c1c[nH]c(=O)[nH]c1=O ZINC001529045148 1068892538 /nfs/dbraw/zinc/89/25/38/1068892538.db2.gz FKBRHLYKLROHLQ-KVPKETBZSA-N -3 1 498.167 -0.953 40 0 JBABML CO[C@H]1[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O[C@H]1c1c[nH]c(=O)[nH]c1=O ZINC001529045165 1068892636 /nfs/dbraw/zinc/89/26/36/1068892636.db2.gz FKBRHLYKLROHLQ-NGJRWZKOSA-N -3 1 498.167 -0.953 40 0 JBABML CO[C@H]1[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O[C@H]1c1c[nH]c(=O)[nH]c1=O ZINC001529045165 1068892624 /nfs/dbraw/zinc/89/26/24/1068892624.db2.gz FKBRHLYKLROHLQ-NGJRWZKOSA-N -3 1 498.167 -0.953 40 0 JBABML Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)CN2 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