smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCC[NH+]1CCOCC1 ZINC000006192988 552564896 /nfs/dbraw/zinc/56/48/96/552564896.db2.gz VLZOJHIRYIPGID-UHFFFAOYSA-N 2 1 531.723 2.430 40 0 KEABMP CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCC[NH+]1CCOCC1 ZINC000006193005 552564859 /nfs/dbraw/zinc/56/48/59/552564859.db2.gz SNBQGWGCUKXOOA-UHFFFAOYSA-N 2 1 517.696 2.388 40 0 KEABMP CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006193064 552564845 /nfs/dbraw/zinc/56/48/45/552564845.db2.gz BJIBHWVGVKXTPO-UHFFFAOYSA-N 2 1 517.696 2.388 40 0 KEABMP CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCC[NH+]1CCOCC1 ZINC000006193374 552565415 /nfs/dbraw/zinc/56/54/15/552565415.db2.gz MMUUNVAGOMSMCR-UHFFFAOYSA-N 2 1 517.696 2.040 40 0 KEABMP CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000020081900 553680940 /nfs/dbraw/zinc/68/09/40/553680940.db2.gz RUTCLRMKVCTVEL-UHFFFAOYSA-N 2 1 501.697 2.421 40 0 KEABMP CN1CCC[NH+](CCNC(=O)c2ccccc2)CCN(CCNC(=O)c2ccccc2)CCC[N@@H+](C)CC1 ZINC000068606260 553592930 /nfs/dbraw/zinc/59/29/30/553592930.db2.gz PNSIGBLPTONLQJ-UHFFFAOYSA-N 2 1 522.738 2.108 40 0 KEABMP CN1CCC[NH+](CCNC(=O)c2ccccc2)CCN(CCNC(=O)c2ccccc2)CCC[N@H+](C)CC1 ZINC000068606260 553592928 /nfs/dbraw/zinc/59/29/28/553592928.db2.gz PNSIGBLPTONLQJ-UHFFFAOYSA-N 2 1 522.738 2.108 40 0 KEABMP CN1CCC[N@@H+](CCNC(=O)c2ccccc2)CCN(CCNC(=O)c2ccccc2)CCC[NH+](C)CC1 ZINC000068606260 553592925 /nfs/dbraw/zinc/59/29/25/553592925.db2.gz PNSIGBLPTONLQJ-UHFFFAOYSA-N 2 1 522.738 2.108 40 0 KEABMP C[NH+]1CC[C@]23c4c5c(O)c(-c6cc7c8c(c6O)O[C@@H]6[C@H](O)C=C[C@@H]9[C@H](C7)[N@@H+](C)CC[C@@]869)cc4C[C@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5 ZINC000085531689 513086805 /nfs/dbraw/zinc/08/68/05/513086805.db2.gz FOJYFDFNGPRXDR-NPVYHFNRSA-N 2 1 568.670 2.377 40 0 biogenic,in-man KEABMP C[NH+]1CC[C@]23c4c5c(O)c(-c6cc7c8c(c6O)O[C@@H]6[C@H](O)C=C[C@@H]9[C@H](C7)[N@H+](C)CC[C@@]869)cc4C[C@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5 ZINC000085531689 513086804 /nfs/dbraw/zinc/08/68/04/513086804.db2.gz FOJYFDFNGPRXDR-NPVYHFNRSA-N 2 1 568.670 2.377 40 0 biogenic,in-man KEABMP C[NH+]1CC[C@]23c4c5c(O)c(-c6cc7c8c(c6O)O[C@H]6[C@@H](O)C=C[C@H]9[C@H](C7)[N@@H+](C)CC[C@@]869)cc4C[C@H]1[C@H]2C=C[C@@H](O)[C@H]3O5 ZINC000085531689 513086803 /nfs/dbraw/zinc/08/68/03/513086803.db2.gz FOJYFDFNGPRXDR-NPVYHFNRSA-N 2 1 568.670 2.377 40 0 biogenic,in-man KEABMP C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)C[NH+]3CCCC3)CC[C@@H]2Oc2cccc(Br)c2)CC1 ZINC000257277194 572313531 /nfs/dbraw/zinc/31/35/31/572313531.db2.gz NWVCOCFJYKHLED-UGKGYDQZSA-N 2 1 507.473 2.305 40 0 KEABMP C[NH+]1CCC(N2Cc3ccccc3OC/C=C\[C@H]3CN(CC[C@H]3CC(=O)N3CC[NH+](C)CC3)C(=O)C2)CC1 ZINC000514287607 1066385696 /nfs/dbraw/zinc/38/56/96/1066385696.db2.gz QFBQIGWKCXLDAK-OXOOYNAKSA-N 2 1 523.722 2.160 40 0 KEABMP COCC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+]3CCCC3)cc2)C[C@](O)(COc2ccc(F)cc2)C1 ZINC000585271499 1066219327 /nfs/dbraw/zinc/21/93/27/1066219327.db2.gz ICACVNIMDPXCNF-MUUNZHRXSA-N 2 1 515.626 2.401 40 0 KEABMP COCC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+]3CCCC3)cc2)C[C@](O)(COc2ccc(F)cc2)C1 ZINC000585271499 1066219314 /nfs/dbraw/zinc/21/93/14/1066219314.db2.gz ICACVNIMDPXCNF-MUUNZHRXSA-N 2 1 515.626 2.401 40 0 KEABMP COCC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+]3CCCC3)cc2)C[C@@](O)(COc2ccc(F)cc2)C1 ZINC000585271500 1066219389 /nfs/dbraw/zinc/21/93/89/1066219389.db2.gz ICACVNIMDPXCNF-NDEPHWFRSA-N 2 1 515.626 2.401 40 0 KEABMP COCC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+]3CCCC3)cc2)C[C@@](O)(COc2ccc(F)cc2)C1 ZINC000585271500 1066219375 /nfs/dbraw/zinc/21/93/75/1066219375.db2.gz ICACVNIMDPXCNF-NDEPHWFRSA-N 2 1 515.626 2.401 40 0 KEABMP COCC(=O)N1CCN(Cc2ccc(OCCn3cc[nH+]c3C)cc2)C[C@](O)(COc2ccccc2)C1 ZINC000585274660 1066220299 /nfs/dbraw/zinc/22/02/99/1066220299.db2.gz YBHLGDNARSPWIR-MUUNZHRXSA-N 2 1 508.619 2.371 40 0 KEABMP COCC(=O)N1CCN(Cc2ccc(OCCn3cc[nH+]c3C)cc2)C[C@@](O)(COc2ccccc2)C1 ZINC000585274661 1066220107 /nfs/dbraw/zinc/22/01/07/1066220107.db2.gz YBHLGDNARSPWIR-NDEPHWFRSA-N 2 1 508.619 2.371 40 0 KEABMP COCC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585280445 1066222119 /nfs/dbraw/zinc/22/21/19/1066222119.db2.gz NQAOFOMTRBCUPE-AREMUKBSSA-N 2 1 507.578 2.006 40 0 KEABMP COCC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585280445 1066222106 /nfs/dbraw/zinc/22/21/06/1066222106.db2.gz NQAOFOMTRBCUPE-AREMUKBSSA-N 2 1 507.578 2.006 40 0 KEABMP COCC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585280446 1066222266 /nfs/dbraw/zinc/22/22/66/1066222266.db2.gz NQAOFOMTRBCUPE-SANMLTNESA-N 2 1 507.578 2.006 40 0 KEABMP COCC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585280446 1066222255 /nfs/dbraw/zinc/22/22/55/1066222255.db2.gz NQAOFOMTRBCUPE-SANMLTNESA-N 2 1 507.578 2.006 40 0 KEABMP COCC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281129 1066223954 /nfs/dbraw/zinc/22/39/54/1066223954.db2.gz WNPKDYHZGKEZEF-AREMUKBSSA-N 2 1 507.578 2.006 40 0 KEABMP COCC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281129 1066223938 /nfs/dbraw/zinc/22/39/38/1066223938.db2.gz WNPKDYHZGKEZEF-AREMUKBSSA-N 2 1 507.578 2.006 40 0 KEABMP COCC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281132 1066224724 /nfs/dbraw/zinc/22/47/24/1066224724.db2.gz WNPKDYHZGKEZEF-SANMLTNESA-N 2 1 507.578 2.006 40 0 KEABMP COCC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585281132 1066224710 /nfs/dbraw/zinc/22/47/10/1066224710.db2.gz WNPKDYHZGKEZEF-SANMLTNESA-N 2 1 507.578 2.006 40 0 KEABMP COCC(=O)N1CC[N@@H+](Cc2cccc(OCC[NH+](C)C)c2)C[C@](O)(COc2ccc(F)cc2F)C1 ZINC000585283171 1066226551 /nfs/dbraw/zinc/22/65/51/1066226551.db2.gz QOIFWBLMOSRZDX-AREMUKBSSA-N 2 1 507.578 2.006 40 0 KEABMP COCC(=O)N1CC[N@H+](Cc2cccc(OCC[NH+](C)C)c2)C[C@](O)(COc2ccc(F)cc2F)C1 ZINC000585283171 1066226541 /nfs/dbraw/zinc/22/65/41/1066226541.db2.gz QOIFWBLMOSRZDX-AREMUKBSSA-N 2 1 507.578 2.006 40 0 KEABMP COCC(=O)N1CC[N@@H+](Cc2cccc(OCC[NH+](C)C)c2)C[C@@](O)(COc2ccc(F)cc2F)C1 ZINC000585283174 1066226304 /nfs/dbraw/zinc/22/63/04/1066226304.db2.gz QOIFWBLMOSRZDX-SANMLTNESA-N 2 1 507.578 2.006 40 0 KEABMP COCC(=O)N1CC[N@H+](Cc2cccc(OCC[NH+](C)C)c2)C[C@@](O)(COc2ccc(F)cc2F)C1 ZINC000585283174 1066226288 /nfs/dbraw/zinc/22/62/88/1066226288.db2.gz QOIFWBLMOSRZDX-SANMLTNESA-N 2 1 507.578 2.006 40 0 KEABMP C[NH+]1CCC(N2Cc3ccccc3OCC=C[C@H]3CN(CC[C@H]3CC(=O)N3CC[NH+](C)CC3)C(=O)C2)CC1 ZINC000958317826 1066418594 /nfs/dbraw/zinc/41/85/94/1066418594.db2.gz QFBQIGWKCXLDAK-DQEYMECFSA-N 2 1 523.722 2.160 40 0 KEABMP