smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000059418580 554394960 /nfs/dbraw/zinc/39/49/60/554394960.db2.gz MOBILOHVDSXEIJ-BYHQVZLYSA-N 0 2 509.496 2.141 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000059418585 554394946 /nfs/dbraw/zinc/39/49/46/554394946.db2.gz MOBILOHVDSXEIJ-LYFUXTGPSA-N 0 2 509.496 2.141 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000059418612 554394993 /nfs/dbraw/zinc/39/49/93/554394993.db2.gz PUBUBFMNHKFIDX-WQLLJXGDSA-N 0 2 509.496 2.141 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000059418613 554395171 /nfs/dbraw/zinc/39/51/71/554395171.db2.gz PUBUBFMNHKFIDX-YOGOOIESSA-N 0 2 509.496 2.141 40 5 KEBBLN CCC(=O)OC[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CC ZINC000100027992 554183822 /nfs/dbraw/zinc/18/38/22/554183822.db2.gz SHKSLTFASOOBHE-XMERXJNXSA-N 0 2 600.625 2.120 40 5 KEBBLN CCC(=O)OC[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CC ZINC000100027999 554183813 /nfs/dbraw/zinc/18/38/13/554183813.db2.gz SHKSLTFASOOBHE-KYTVRQNUSA-N 0 2 600.625 2.120 40 5 KEBBLN COc1ccc(NC(=O)C(O)=C(Cc2c(O)[nH]c(=S)[nH]c2=O)C(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 ZINC000102977454 555186815 /nfs/dbraw/zinc/18/68/15/555186815.db2.gz FOOGIACKRONMOH-QGZVFWFLSA-N 0 2 548.533 2.301 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000105496904 571405205 /nfs/dbraw/zinc/40/52/05/571405205.db2.gz QUFVWWBQLBTFDY-VMOHIOPYSA-N 0 2 525.539 2.429 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000105496908 571405281 /nfs/dbraw/zinc/40/52/81/571405281.db2.gz QUFVWWBQLBTFDY-IYMWYRQMSA-N 0 2 525.539 2.429 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000105497193 571405433 /nfs/dbraw/zinc/40/54/33/571405433.db2.gz LICDIDXYHMSLIJ-VMOHIOPYSA-N 0 2 525.539 2.429 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000105497196 571405404 /nfs/dbraw/zinc/40/54/04/571405404.db2.gz LICDIDXYHMSLIJ-IYMWYRQMSA-N 0 2 525.539 2.429 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000105497451 571405492 /nfs/dbraw/zinc/40/54/92/571405492.db2.gz KGFYAUOWICHGHR-VMOHIOPYSA-N 0 2 525.539 2.429 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000105497454 571405548 /nfs/dbraw/zinc/40/55/48/571405548.db2.gz KGFYAUOWICHGHR-IYMWYRQMSA-N 0 2 525.539 2.429 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000105497688 571405559 /nfs/dbraw/zinc/40/55/59/571405559.db2.gz SNCADUFVSNOITH-VMOHIOPYSA-N 0 2 525.539 2.429 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000105497690 571405533 /nfs/dbraw/zinc/40/55/33/571405533.db2.gz SNCADUFVSNOITH-IYMWYRQMSA-N 0 2 525.539 2.429 40 5 KEBBLN Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000138700748 571451789 /nfs/dbraw/zinc/45/17/89/571451789.db2.gz ZDVNBFLZDUCTKH-CYBMUJFWSA-N 0 2 519.308 2.341 40 5 KEBBLN Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000138700842 571451723 /nfs/dbraw/zinc/45/17/23/571451723.db2.gz ZDVNBFLZDUCTKH-ZDUSSCGKSA-N 0 2 519.308 2.341 40 5 KEBBLN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)S(C)(=O)=O ZINC000408545792 572221047 /nfs/dbraw/zinc/22/10/47/572221047.db2.gz OJKWMIADOTZSDK-UHFFFAOYSA-N 0 2 541.589 2.265 40 5 KEBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccco2)cc1 ZINC000408636565 572293448 /nfs/dbraw/zinc/29/34/48/572293448.db2.gz AHWMGBSSVJBLDW-INIZCTEOSA-N 0 2 521.438 2.326 40 5 KEBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccco2)cc1 ZINC000408636566 572293405 /nfs/dbraw/zinc/29/34/05/572293405.db2.gz AHWMGBSSVJBLDW-MRXNPFEDSA-N 0 2 521.438 2.326 40 5 KEBBLN Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)ccc1Br ZINC000408661155 572308761 /nfs/dbraw/zinc/30/87/61/572308761.db2.gz OHKXHFKPIKYJMI-CYBMUJFWSA-N 0 2 519.308 2.341 40 5 KEBBLN Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)ccc1Br ZINC000408661158 572308726 /nfs/dbraw/zinc/30/87/26/572308726.db2.gz OHKXHFKPIKYJMI-ZDUSSCGKSA-N 0 2 519.308 2.341 40 5 KEBBLN CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000408663561 572310301 /nfs/dbraw/zinc/31/03/01/572310301.db2.gz YQVLLPDMKIFULV-KRWDZBQOSA-N 0 2 526.502 2.083 40 5 KEBBLN CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000408663564 572310308 /nfs/dbraw/zinc/31/03/08/572310308.db2.gz YQVLLPDMKIFULV-QGZVFWFLSA-N 0 2 526.502 2.083 40 5 KEBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Br)cc1 ZINC000408663676 572310437 /nfs/dbraw/zinc/31/04/37/572310437.db2.gz BBSDOYVHSMNLFA-GFCCVEGCSA-N 0 2 505.281 2.033 40 5 KEBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Br)cc1 ZINC000408663678 572310460 /nfs/dbraw/zinc/31/04/60/572310460.db2.gz BBSDOYVHSMNLFA-LBPRGKRZSA-N 0 2 505.281 2.033 40 5 KEBBLN CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000408672871 572316406 /nfs/dbraw/zinc/31/64/06/572316406.db2.gz XSJNRNZJQARKBL-KRWDZBQOSA-N 0 2 526.502 2.227 40 5 KEBBLN CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000408672873 572316384 /nfs/dbraw/zinc/31/63/84/572316384.db2.gz XSJNRNZJQARKBL-QGZVFWFLSA-N 0 2 526.502 2.227 40 5 KEBBLN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC ZINC000408943746 1066393813 /nfs/dbraw/zinc/39/38/13/1066393813.db2.gz YUTCIEFAHPLWEL-PBDXZUMESA-N 0 2 525.539 2.429 40 5 KEBBLN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC ZINC000408943751 1066393888 /nfs/dbraw/zinc/39/38/88/1066393888.db2.gz YUTCIEFAHPLWEL-ZXJHQIPZSA-N 0 2 525.539 2.429 40 5 KEBBLN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1OCC ZINC000408945266 1066393271 /nfs/dbraw/zinc/39/32/71/1066393271.db2.gz NRPOTTTULYOHJV-ATEMXAKRSA-N 0 2 525.539 2.429 40 5 KEBBLN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1OCC ZINC000408945267 1066393041 /nfs/dbraw/zinc/39/30/41/1066393041.db2.gz NRPOTTTULYOHJV-UHSICZIDSA-N 0 2 525.539 2.429 40 5 KEBBLN CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n21 ZINC000408973482 1066397234 /nfs/dbraw/zinc/39/72/34/1066397234.db2.gz SSVCILRIOHKJTR-XOYGFPHKSA-N 0 2 569.592 2.446 40 5 KEBBLN CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n21 ZINC000408973483 1066397124 /nfs/dbraw/zinc/39/71/24/1066397124.db2.gz SSVCILRIOHKJTR-YJADQXIJSA-N 0 2 569.592 2.446 40 5 KEBBLN CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n21 ZINC000409013008 1066398264 /nfs/dbraw/zinc/39/82/64/1066398264.db2.gz JTCIVDHPTMQSEP-XOYGFPHKSA-N 0 2 569.592 2.446 40 5 KEBBLN CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n21 ZINC000409013013 1066398139 /nfs/dbraw/zinc/39/81/39/1066398139.db2.gz JTCIVDHPTMQSEP-YJADQXIJSA-N 0 2 569.592 2.446 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409035739 1066398801 /nfs/dbraw/zinc/39/88/01/1066398801.db2.gz KBYZURKHUZXWQX-GOWBIRFASA-N 0 2 597.602 2.363 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409035742 1066398630 /nfs/dbraw/zinc/39/86/30/1066398630.db2.gz KBYZURKHUZXWQX-VCDQAHEJSA-N 0 2 597.602 2.363 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409048486 1066212320 /nfs/dbraw/zinc/21/23/20/1066212320.db2.gz OVLRELBWXZSIHB-NQDYMZAQSA-N 0 2 597.602 2.363 40 5 KEBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409048488 1066401629 /nfs/dbraw/zinc/40/16/29/1066401629.db2.gz OVLRELBWXZSIHB-RTOMEVGKSA-N 0 2 597.602 2.363 40 5 KEBBLN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000409131217 1066403974 /nfs/dbraw/zinc/40/39/74/1066403974.db2.gz NOUSITYHZMVTLH-UHFFFAOYSA-N 0 2 501.481 2.481 40 5 KEBBLN