smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[C@@]1(C(=O)N[C@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)CCCN1C(=O)OC(C)(C)C ZINC000790629494 1078067791 /nfs/dbraw/zinc/06/77/91/1078067791.db2.gz OJNGRSZUSUKTDM-MBSDFSHPSA-N 2 2 420.598 2.617 20 30 HFEDLP C=CC[C@@]1(C(=O)N[C@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)CCCN1C(=O)OC(C)(C)C ZINC000790629494 1078067796 /nfs/dbraw/zinc/06/77/96/1078067796.db2.gz OJNGRSZUSUKTDM-MBSDFSHPSA-N 2 2 420.598 2.617 20 30 HFEDLP N#Cc1cccc(C[NH+]2CCC(NC(=O)[C@@H]3C[N@H+](Cc4ccccc4)CCO3)CC2)c1 ZINC001130341411 1079213070 /nfs/dbraw/zinc/21/30/70/1079213070.db2.gz LEGILQLCCMNGSQ-DEOSSOPVSA-N 2 2 418.541 2.540 20 30 HFEDLP N#Cc1cccc(C[NH+]2CCC(NC(=O)[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)CC2)c1 ZINC001130341411 1079213074 /nfs/dbraw/zinc/21/30/74/1079213074.db2.gz LEGILQLCCMNGSQ-DEOSSOPVSA-N 2 2 418.541 2.540 20 30 HFEDLP N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCC[C@@H]([NH+]3CCOCC3)CC1)CCC2 ZINC001170216042 1077909323 /nfs/dbraw/zinc/90/93/23/1077909323.db2.gz HDCSLGZBMWUAER-MRXNPFEDSA-N 2 2 402.564 2.624 20 30 HFEDLP N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCC[C@@H]([NH+]3CCOCC3)CC1)CCC2 ZINC001170216042 1077909324 /nfs/dbraw/zinc/90/93/24/1077909324.db2.gz HDCSLGZBMWUAER-MRXNPFEDSA-N 2 2 402.564 2.624 20 30 HFEDLP Cc1ccnc(C2CC[NH+](CC#CC[NH+]3CCC(c4nccc(C)n4)CC3)CC2)n1 ZINC000792878299 1078016081 /nfs/dbraw/zinc/01/60/81/1078016081.db2.gz USPAGIQKFGWSTD-UHFFFAOYSA-N 2 2 404.562 2.946 20 30 HFEDLP C=CC[C@]1(C(=O)N(C)CC[N@H+](C)C2CC[NH+](C)CC2)CCCN1C(=O)OC(C)(C)C ZINC000790634125 1078069588 /nfs/dbraw/zinc/06/95/88/1078069588.db2.gz RBJZEAJHCDPMFK-HSZRJFAPSA-N 2 2 422.614 2.817 20 30 HFEDLP C=CC[C@]1(C(=O)N(C)CC[N@@H+](C)C2CC[NH+](C)CC2)CCCN1C(=O)OC(C)(C)C ZINC000790634125 1078069596 /nfs/dbraw/zinc/06/95/96/1078069596.db2.gz RBJZEAJHCDPMFK-HSZRJFAPSA-N 2 2 422.614 2.817 20 30 HFEDLP C=CCCCCC[C@H](C)[NH2+]C[C@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1 ZINC000793589486 1078217038 /nfs/dbraw/zinc/21/70/38/1078217038.db2.gz KPYYOPLYJSUDSC-PMACEKPBSA-N 2 2 401.599 2.948 20 30 HFEDLP C=CCCCCC[C@@H](C)[NH2+]C[C@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1 ZINC000793589490 1078216996 /nfs/dbraw/zinc/21/69/96/1078216996.db2.gz KPYYOPLYJSUDSC-UXHICEINSA-N 2 2 401.599 2.948 20 30 HFEDLP N#Cc1cccc(C[NH+]2CCC(NC(=O)[C@H]3C[N@H+](Cc4ccccc4)CCO3)CC2)c1 ZINC001130341412 1079213099 /nfs/dbraw/zinc/21/30/99/1079213099.db2.gz LEGILQLCCMNGSQ-XMMPIXPASA-N 2 2 418.541 2.540 20 30 HFEDLP N#Cc1cccc(C[NH+]2CCC(NC(=O)[C@H]3C[N@@H+](Cc4ccccc4)CCO3)CC2)c1 ZINC001130341412 1079213102 /nfs/dbraw/zinc/21/31/02/1079213102.db2.gz LEGILQLCCMNGSQ-XMMPIXPASA-N 2 2 418.541 2.540 20 30 HFEDLP C=CC[C@@]1(C(=O)N[C@@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)CCCN1C(=O)OC(C)(C)C ZINC000790629492 1078067898 /nfs/dbraw/zinc/06/78/98/1078067898.db2.gz OJNGRSZUSUKTDM-JPYJTQIMSA-N 2 2 420.598 2.617 20 30 HFEDLP C=CC[C@@]1(C(=O)N[C@@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)CCCN1C(=O)OC(C)(C)C ZINC000790629492 1078067900 /nfs/dbraw/zinc/06/79/00/1078067900.db2.gz OJNGRSZUSUKTDM-JPYJTQIMSA-N 2 2 420.598 2.617 20 30 HFEDLP C=CC[C@]1(C(=O)N[C@@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)CCCN1C(=O)OC(C)(C)C ZINC000790629502 1078067926 /nfs/dbraw/zinc/06/79/26/1078067926.db2.gz OJNGRSZUSUKTDM-WZONZLPQSA-N 2 2 420.598 2.617 20 30 HFEDLP C=CC[C@]1(C(=O)N[C@@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)CCCN1C(=O)OC(C)(C)C ZINC000790629502 1078067930 /nfs/dbraw/zinc/06/79/30/1078067930.db2.gz OJNGRSZUSUKTDM-WZONZLPQSA-N 2 2 420.598 2.617 20 30 HFEDLP COCC[N@H+](C)CCCC1CC[NH+](Cn2cc3c(c(C#N)c2=O)CCCC3)CC1 ZINC000793511460 1078195348 /nfs/dbraw/zinc/19/53/48/1078195348.db2.gz KYZOMMGSENQNDQ-UHFFFAOYSA-N 2 2 400.567 2.627 20 30 HFEDLP COCC[N@@H+](C)CCCC1CC[NH+](Cn2cc3c(c(C#N)c2=O)CCCC3)CC1 ZINC000793511460 1078195349 /nfs/dbraw/zinc/19/53/49/1078195349.db2.gz KYZOMMGSENQNDQ-UHFFFAOYSA-N 2 2 400.567 2.627 20 30 HFEDLP N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCC[C@H]([NH+]3CCOCC3)CC1)CCC2 ZINC001170216041 1077909266 /nfs/dbraw/zinc/90/92/66/1077909266.db2.gz HDCSLGZBMWUAER-INIZCTEOSA-N 2 2 402.564 2.624 20 30 HFEDLP N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCC[C@H]([NH+]3CCOCC3)CC1)CCC2 ZINC001170216041 1077909268 /nfs/dbraw/zinc/90/92/68/1077909268.db2.gz HDCSLGZBMWUAER-INIZCTEOSA-N 2 2 402.564 2.624 20 30 HFEDLP N#CCn1c(C[NH+]2CCC(c3[nH+]cc4n3CCCC4)CC2)nc2ccccc2c1=O ZINC000789357920 1077515773 /nfs/dbraw/zinc/51/57/73/1077515773.db2.gz QGGWAEVNHIYDSL-UHFFFAOYSA-N 2 2 402.502 2.832 20 30 HFEDLP OC1(c2ccccc2)CC[NH+](CC#CC[NH+]2CCC(O)(c3ccccc3)CC2)CC1 ZINC000792878258 1078015769 /nfs/dbraw/zinc/01/57/69/1078015769.db2.gz TXKCWUMLCVABCP-UHFFFAOYSA-N 2 2 404.554 2.957 20 30 HFEDLP C=CCCCCC[C@@H](C)[NH2+]C[C@@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1 ZINC000793589503 1078217400 /nfs/dbraw/zinc/21/74/00/1078217400.db2.gz KPYYOPLYJSUDSC-WOJBJXKFSA-N 2 2 401.599 2.948 20 30 HFEDLP C[NH+]1CCN(Cc2cn3c(n2)C[N@H+](C2CCC(C#N)(c4ccccc4)CC2)CC3)CC1 ZINC001170381489 1077963628 /nfs/dbraw/zinc/96/36/28/1077963628.db2.gz RGKPAMUYMIKIOF-UHFFFAOYSA-N 2 2 418.589 2.850 20 30 HFEDLP C[NH+]1CCN(Cc2cn3c(n2)C[N@@H+](C2CCC(C#N)(c4ccccc4)CC2)CC3)CC1 ZINC001170381489 1077963632 /nfs/dbraw/zinc/96/36/32/1077963632.db2.gz RGKPAMUYMIKIOF-UHFFFAOYSA-N 2 2 418.589 2.850 20 30 HFEDLP C=CCCCCC[C@H](C)[NH2+]C[C@@H]1CCn2ncc(C(=O)N3CC[NH+](C)CC3)c2C1 ZINC000793589498 1078217048 /nfs/dbraw/zinc/21/70/48/1078217048.db2.gz KPYYOPLYJSUDSC-VQTJNVASSA-N 2 2 401.599 2.948 20 30 HFEDLP C=CC[C@]1(C(=O)N[C@H]2CC[N@@H+](C3CC[NH+](C)CC3)C2)CCCN1C(=O)OC(C)(C)C ZINC000790629490 1078067813 /nfs/dbraw/zinc/06/78/13/1078067813.db2.gz OJNGRSZUSUKTDM-FDDCHVKYSA-N 2 2 420.598 2.617 20 30 HFEDLP C=CC[C@]1(C(=O)N[C@H]2CC[N@H+](C3CC[NH+](C)CC3)C2)CCCN1C(=O)OC(C)(C)C ZINC000790629490 1078067816 /nfs/dbraw/zinc/06/78/16/1078067816.db2.gz OJNGRSZUSUKTDM-FDDCHVKYSA-N 2 2 420.598 2.617 20 30 HFEDLP C=CC[C@@]1(C(=O)N(C)CC[N@H+](C)C2CC[NH+](C)CC2)CCCN1C(=O)OC(C)(C)C ZINC000790634128 1078069646 /nfs/dbraw/zinc/06/96/46/1078069646.db2.gz RBJZEAJHCDPMFK-QHCPKHFHSA-N 2 2 422.614 2.817 20 30 HFEDLP C=CC[C@@]1(C(=O)N(C)CC[N@@H+](C)C2CC[NH+](C)CC2)CCCN1C(=O)OC(C)(C)C ZINC000790634128 1078069653 /nfs/dbraw/zinc/06/96/53/1078069653.db2.gz RBJZEAJHCDPMFK-QHCPKHFHSA-N 2 2 422.614 2.817 20 30 HFEDLP N#Cc1c[nH]c2cc[nH+]c(N3CCC4(CC3)COCC[N@H+](Cc3ccncc3)C4)c12 ZINC001164960673 722058686 /nfs/dbraw/zinc/05/86/86/722058686.db2.gz GUMFIRBONPRKEG-UHFFFAOYSA-N 2 2 402.502 2.949 20 30 HFEDLP N#Cc1c[nH]c2cc[nH+]c(N3CCC4(CC3)COCC[N@@H+](Cc3ccncc3)C4)c12 ZINC001164960673 722058689 /nfs/dbraw/zinc/05/86/89/722058689.db2.gz GUMFIRBONPRKEG-UHFFFAOYSA-N 2 2 402.502 2.949 20 30 HFEDLP