smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](Cc1ccccc1)[N@@H+](C)C1=C(CCC#N)C[C@H](C(C)(C)C)CC1 ZINC000001581705 563393935 /nfs/dbraw/zinc/39/39/35/563393935.db2.gz UGQCEMOXUIYELV-WIYYLYMNSA-N 1 1 338.539 5.953 40 30 EKEBMO Clc1ccc(N/C(=[NH+]\c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000001601724 564065547 /nfs/dbraw/zinc/06/55/47/564065547.db2.gz OMRLGOAOZFVZLR-UHFFFAOYSA-N 1 1 341.241 6.184 40 30 EKEBMO CCCCCCCCCCCC1=[NH+]C(C)(C)CN1c1ccccc1 ZINC000001768297 563410266 /nfs/dbraw/zinc/41/02/66/563410266.db2.gz XYMKQFAGAOZDEI-UHFFFAOYSA-N 1 1 328.544 6.605 40 30 EKEBMO CC(C)[C@](C#N)(CCC[N@@H+](C)CCc1ccccc1)c1ccccc1 ZINC000002558953 563441589 /nfs/dbraw/zinc/44/15/89/563441589.db2.gz DWAWDSVKAUWFHC-HSZRJFAPSA-N 1 1 334.507 5.059 40 30 endogenous,in-man EKEBMO COc1ccccc1/C(Nc1ccc(C)cc1)=[NH+]\c1ccc(C)cc1 ZINC000002597407 564065659 /nfs/dbraw/zinc/06/56/59/564065659.db2.gz FDWQBCFORWJMMC-UHFFFAOYSA-N 1 1 330.431 5.502 40 30 EKEBMO CC(C)[C@@](C#N)(CCC[N@@H+](C)CCc1ccccc1)c1ccccc1 ZINC000004213659 519807542 /nfs/dbraw/zinc/80/75/42/519807542.db2.gz DWAWDSVKAUWFHC-QHCPKHFHSA-N 1 1 334.507 5.059 40 30 endogenous,in-man EKEBMO CCN(Cc1ccccc1)c1ccc(C=[NH+]Nc2ccc(F)cc2)cc1 ZINC000004867922 521374921 /nfs/dbraw/zinc/37/49/21/521374921.db2.gz HJAQSNWEZIJCDK-LFVJCYFKSA-N 1 1 347.437 5.298 40 30 EKEBMO COc1ccc2ccccc2c1C=NNc1cc(C)[nH+]c2ccccc12 ZINC000005006930 210358737 /nfs/dbraw/zinc/35/87/37/210358737.db2.gz WNWNIYUYDUSSST-OEAKJJBVSA-N 1 1 341.414 5.151 40 30 EKEBMO Cc1cc(NN=Cc2ccc(Cl)c(Cl)c2)c2ccccc2[nH+]1 ZINC000005006936 210358782 /nfs/dbraw/zinc/35/87/82/210358782.db2.gz CNCCRQZATQHXBT-KEBDBYFISA-N 1 1 330.218 5.296 40 30 EKEBMO CCOc1ccc(/[NH+]=C/C2=C3N(CCC2)c2ccccc2C3(C)C)cc1 ZINC000005332874 563527250 /nfs/dbraw/zinc/52/72/50/563527250.db2.gz OYKRZHDYDUWJAV-LFVJCYFKSA-N 1 1 346.474 5.633 40 30 EKEBMO C[C@@H](Cc1ccccc1)[N@@H+](C)C1=C(CCC#N)C[C@H](C(C)(C)C)CC1 ZINC000005496060 563534959 /nfs/dbraw/zinc/53/49/59/563534959.db2.gz UGQCEMOXUIYELV-GHTZIAJQSA-N 1 1 338.539 5.953 40 30 EKEBMO Cc1ccccc1[NH+]=C(Nc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000005589906 563541467 /nfs/dbraw/zinc/54/14/67/563541467.db2.gz JEXTWBWEPBMPPN-UHFFFAOYSA-N 1 1 331.375 5.094 40 30 EKEBMO Cc1ccc(N[NH+]=Cc2ccc(N(C)c3ccccc3)cc2)cc1Cl ZINC000005614486 524915343 /nfs/dbraw/zinc/91/53/43/524915343.db2.gz AUWLOSWLNYHRNH-HZHRSRAPSA-N 1 1 349.865 5.862 40 30 EKEBMO CC(C)(C)[NH+]=C(CCSc1ccccc1)Nc1ccccc1Cl ZINC000005713442 518703535 /nfs/dbraw/zinc/70/35/35/518703535.db2.gz HFQJLGSZLVOOAT-UHFFFAOYSA-N 1 1 346.927 5.941 40 30 EKEBMO Cc1ccc(N=C2NC(=[NH+]c3ccc(C)cc3)c3ccccc32)cc1 ZINC000016291593 563976499 /nfs/dbraw/zinc/97/64/99/563976499.db2.gz XAZXXOCBZOOGQQ-UHFFFAOYSA-N 1 1 325.415 5.254 40 30 EKEBMO C[N@H+]1[C@@H](c2ccccc2)CC(=Nc2ccccc2)C[C@H]1c1ccccc1 ZINC000016940746 563826513 /nfs/dbraw/zinc/82/65/13/563826513.db2.gz UVHKUWLZFPTNRD-PSWAGMNNSA-N 1 1 340.470 5.967 40 30 EKEBMO CCOc1ccc(N[NH+]=C2C=CC(=O)C(C=Nc3ccccc3)=C2)cc1 ZINC000017970039 563846718 /nfs/dbraw/zinc/84/67/18/563846718.db2.gz YSZLEWZJJPLNRZ-XYUREOLFSA-N 1 1 345.402 5.957 40 30 EKEBMO CCCCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2CC[N@@H+](C)C1 ZINC000100587333 219102199 /nfs/dbraw/zinc/10/21/99/219102199.db2.gz SCKYVQMMXYGNQV-UHFFFAOYSA-N 1 1 343.511 5.165 40 30 EKEBMO CCCCCCCC[C@@H](c1ccc2cccnc2c1O)[NH+](CC)CC ZINC000100921759 204000037 /nfs/dbraw/zinc/00/00/37/204000037.db2.gz YPTOUOXVXBPDPR-FQEVSTJZSA-N 1 1 342.527 6.074 40 30 EKEBMO CCCCCCCC[C@H](c1ccc2cccnc2c1O)[NH+](CC)CC ZINC000100921761 219112098 /nfs/dbraw/zinc/11/20/98/219112098.db2.gz YPTOUOXVXBPDPR-HXUWFJFHSA-N 1 1 342.527 6.074 40 30 EKEBMO CCCCCCCCCCCCCCCC[N@@H+]1C[C@@H]2CCCC[C@@H]2C1 ZINC000104377604 563983595 /nfs/dbraw/zinc/98/35/95/563983595.db2.gz JSXFTQNDPFTADO-PSWAGMNNSA-N 1 1 349.647 7.590 40 30 EKEBMO C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(C=[NH+]Nc3ccccc3)cc21 ZINC000208246541 241067173 /nfs/dbraw/zinc/06/71/73/241067173.db2.gz OQULYCYENRQZJZ-CYGNYLSHSA-N 1 1 341.886 5.508 40 30 EKEBMO C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=[NH+]Nc3ccccc3)cc21 ZINC000208246578 241067290 /nfs/dbraw/zinc/06/72/90/241067290.db2.gz OQULYCYENRQZJZ-KOUDTOEKSA-N 1 1 341.886 5.508 40 30 EKEBMO CC1=CC(C)(C)N(C)c2cc(Cl)c(C=[NH+]Nc3ccccc3)cc21 ZINC000208459998 241068717 /nfs/dbraw/zinc/06/87/17/241068717.db2.gz ZOFKDGDFBSXSOS-LPYMAVHISA-N 1 1 339.870 5.418 40 30 EKEBMO CCN1c2cc(C)c(C=[NH+]Nc3ccccc3)cc2C(C)=CC1(C)C ZINC000208510375 535784924 /nfs/dbraw/zinc/78/49/24/535784924.db2.gz DNXFMDQCQWLPTL-HZHRSRAPSA-N 1 1 333.479 5.463 40 30 EKEBMO CC1=CC(C)(C)N(C(C)C)c2ccc(C=[NH+]Nc3ccccc3)cc21 ZINC000223474636 564040213 /nfs/dbraw/zinc/04/02/13/564040213.db2.gz MSFHJPLPGLEXOV-HZHRSRAPSA-N 1 1 333.479 5.543 40 30 EKEBMO Cc1cc2c(cc1C=[NH+]Nc1ccccc1)C(C)=CC(C)(C)N2C(C)C ZINC000223500807 564040265 /nfs/dbraw/zinc/04/02/65/564040265.db2.gz DICVMEAISKDGKH-BUVRLJJBSA-N 1 1 347.506 5.851 40 30 EKEBMO CC(C)N1c2ccc(C=[NH+]Nc3ccccc3)cc2[C@@H](C)CC1(C)C ZINC000223541741 564040342 /nfs/dbraw/zinc/04/03/42/564040342.db2.gz QGZODIDLMMKJMS-BDFKGGEMSA-N 1 1 335.495 5.633 40 30 EKEBMO CCN1c2cc(C)c(C=[NH+]Nc3ccccc3)cc2[C@@H](C)CC1(C)C ZINC000223572276 564040398 /nfs/dbraw/zinc/04/03/98/564040398.db2.gz LXSVGQUNNFSVLE-BDFKGGEMSA-N 1 1 335.495 5.553 40 30 EKEBMO Cc1cc2c(cc1C=[NH+]Nc1ccccc1)[C@@H](C)CC(C)(C)N2C(C)C ZINC000223587556 564040402 /nfs/dbraw/zinc/04/04/02/564040402.db2.gz CHLYSQPIAVPHBY-WORIPGKHSA-N 1 1 349.522 5.942 40 30 EKEBMO Cc1cc2c(cc1C=[NH+]Nc1ccccc1)[C@H](C)CC(C)(C)N2C(C)C ZINC000223587609 564040435 /nfs/dbraw/zinc/04/04/35/564040435.db2.gz CHLYSQPIAVPHBY-LSPPGFKNSA-N 1 1 349.522 5.942 40 30 EKEBMO CC(C)N1c2ccc(C=[NH+]Nc3ccccc3)cc2[C@H](C)CC1(C)C ZINC000260569446 564132546 /nfs/dbraw/zinc/13/25/46/564132546.db2.gz QGZODIDLMMKJMS-HAFIMRKLSA-N 1 1 335.495 5.633 40 30 EKEBMO Cc1[nH]c2c(cccc2C)c1/C=[NH+]/CCNc1cccc2ccccc21 ZINC000409048396 564009185 /nfs/dbraw/zinc/00/91/85/564009185.db2.gz OLAAFZYRQBGORZ-BUVRLJJBSA-N 1 1 341.458 5.469 40 30 EKEBMO Cc1[nH]c2ccc(C)cc2c1/C=[NH+]/CCNc1cccc2ccccc21 ZINC000409048404 563936583 /nfs/dbraw/zinc/93/65/83/563936583.db2.gz WKZBNPIVCOSVTG-BUVRLJJBSA-N 1 1 341.458 5.469 40 30 EKEBMO