smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[C@@](C=C=C(C)C)(CC)C[NH2+][C@@H]1CCC[N@H+](CC)C1 ZINC000584631758 337377078 /nfs/dbraw/zinc/37/70/78/337377078.db2.gz TUFCVMXDTROWFI-WOJBJXKFSA-N 2 2 306.538 4.768 10 0 DJAELP CCCC[C@@](C=C=C(C)C)(CC)C[NH2+][C@@H]1CCC[N@@H+](CC)C1 ZINC000584631758 337377079 /nfs/dbraw/zinc/37/70/79/337377079.db2.gz TUFCVMXDTROWFI-WOJBJXKFSA-N 2 2 306.538 4.768 10 0 DJAELP CC[N@H+]([C@@H](C[NH3+])c1ccc(Cl)c(Cl)c1)C1CCCCC1 ZINC000019230817 182109641 /nfs/dbraw/zinc/10/96/41/182109641.db2.gz WQHDZTDRFIEOMQ-INIZCTEOSA-N 2 2 315.288 4.648 10 0 DJAELP CC[N@@H+]([C@@H](C[NH3+])c1ccc(Cl)c(Cl)c1)C1CCCCC1 ZINC000019230817 182109643 /nfs/dbraw/zinc/10/96/43/182109643.db2.gz WQHDZTDRFIEOMQ-INIZCTEOSA-N 2 2 315.288 4.648 10 0 DJAELP CC[N@H+]([C@@H](C[NH3+])c1ccc(Cl)cc1Cl)C1CCCCC1 ZINC000021041558 182262691 /nfs/dbraw/zinc/26/26/91/182262691.db2.gz LCKQJEFBEHMGHP-INIZCTEOSA-N 2 2 315.288 4.648 10 0 DJAELP CC[N@@H+]([C@@H](C[NH3+])c1ccc(Cl)cc1Cl)C1CCCCC1 ZINC000021041558 182262694 /nfs/dbraw/zinc/26/26/94/182262694.db2.gz LCKQJEFBEHMGHP-INIZCTEOSA-N 2 2 315.288 4.648 10 0 DJAELP Cc1cccc([C@@H](C)[NH2+][C@@H](C)c2cccc(-n3cc[nH+]c3)c2)c1 ZINC000151719097 332606691 /nfs/dbraw/zinc/60/66/91/332606691.db2.gz ZWYSDJBVCCUITD-SJORKVTESA-N 2 2 305.425 4.593 10 0 DJAELP CC[N@H+]([C@H](C[NH3+])c1ccc(Cl)cc1Cl)C1CCCCC1 ZINC000021041563 182263116 /nfs/dbraw/zinc/26/31/16/182263116.db2.gz LCKQJEFBEHMGHP-MRXNPFEDSA-N 2 2 315.288 4.648 10 0 DJAELP CC[N@@H+]([C@H](C[NH3+])c1ccc(Cl)cc1Cl)C1CCCCC1 ZINC000021041563 182263117 /nfs/dbraw/zinc/26/31/17/182263117.db2.gz LCKQJEFBEHMGHP-MRXNPFEDSA-N 2 2 315.288 4.648 10 0 DJAELP CC[N@H+](Cc1ccccc1)[C@H](C[NH3+])c1ccc(C(C)(C)C)cc1 ZINC000020226299 182198937 /nfs/dbraw/zinc/19/89/37/182198937.db2.gz KYDQCRFXFCTLRG-HXUWFJFHSA-N 2 2 310.485 4.506 10 0 DJAELP CC[N@@H+](Cc1ccccc1)[C@H](C[NH3+])c1ccc(C(C)(C)C)cc1 ZINC000020226299 182198938 /nfs/dbraw/zinc/19/89/38/182198938.db2.gz KYDQCRFXFCTLRG-HXUWFJFHSA-N 2 2 310.485 4.506 10 0 DJAELP CC[N@H+]([C@@H](C[NH3+])c1cccc(Cl)c1Cl)C1CCCCC1 ZINC000021025024 182261321 /nfs/dbraw/zinc/26/13/21/182261321.db2.gz RRQBYPSPPCAPNM-HNNXBMFYSA-N 2 2 315.288 4.648 10 0 DJAELP CC[N@@H+]([C@@H](C[NH3+])c1cccc(Cl)c1Cl)C1CCCCC1 ZINC000021025024 182261323 /nfs/dbraw/zinc/26/13/23/182261323.db2.gz RRQBYPSPPCAPNM-HNNXBMFYSA-N 2 2 315.288 4.648 10 0 DJAELP CCCC[NH+](CCCC)CCCn1c2ccccc2[nH+]c1CC ZINC000040389855 183060038 /nfs/dbraw/zinc/06/00/38/183060038.db2.gz XOJXLAJWFNOCHJ-UHFFFAOYSA-N 2 2 315.505 4.891 10 0 DJAELP CCCC[C@](C=C=C(C)C)(CC)C[NH2+][C@@H]1CCC[N@H+](CC)C1 ZINC000584631756 337377107 /nfs/dbraw/zinc/37/71/07/337377107.db2.gz TUFCVMXDTROWFI-UXHICEINSA-N 2 2 306.538 4.768 10 0 DJAELP CCCC[C@](C=C=C(C)C)(CC)C[NH2+][C@@H]1CCC[N@@H+](CC)C1 ZINC000584631756 337377108 /nfs/dbraw/zinc/37/71/08/337377108.db2.gz TUFCVMXDTROWFI-UXHICEINSA-N 2 2 306.538 4.768 10 0 DJAELP CC[N@H+]([C@H](C[NH3+])c1cccc(Cl)c1Cl)C1CCCCC1 ZINC000021025031 182261545 /nfs/dbraw/zinc/26/15/45/182261545.db2.gz RRQBYPSPPCAPNM-OAHLLOKOSA-N 2 2 315.288 4.648 10 0 DJAELP CC[N@@H+]([C@H](C[NH3+])c1cccc(Cl)c1Cl)C1CCCCC1 ZINC000021025031 182261547 /nfs/dbraw/zinc/26/15/47/182261547.db2.gz RRQBYPSPPCAPNM-OAHLLOKOSA-N 2 2 315.288 4.648 10 0 DJAELP CC(C)[NH+]1CCC([NH2+]Cc2sc3ccccc3c2Cl)CC1 ZINC000037977229 182948669 /nfs/dbraw/zinc/94/86/69/182948669.db2.gz NAMCGPCIVYGKPE-UHFFFAOYSA-N 2 2 322.905 4.517 10 0 DJAELP CC[N@H+]([C@H](C[NH3+])c1ccc(Cl)c(Cl)c1)C1CCCCC1 ZINC000019230818 182109600 /nfs/dbraw/zinc/10/96/00/182109600.db2.gz WQHDZTDRFIEOMQ-MRXNPFEDSA-N 2 2 315.288 4.648 10 0 DJAELP CC[N@@H+]([C@H](C[NH3+])c1ccc(Cl)c(Cl)c1)C1CCCCC1 ZINC000019230818 182109603 /nfs/dbraw/zinc/10/96/03/182109603.db2.gz WQHDZTDRFIEOMQ-MRXNPFEDSA-N 2 2 315.288 4.648 10 0 DJAELP CC[N@H+](Cc1ccccc1)[C@@H](C[NH3+])c1ccc(C(C)(C)C)cc1 ZINC000020226298 182198597 /nfs/dbraw/zinc/19/85/97/182198597.db2.gz KYDQCRFXFCTLRG-FQEVSTJZSA-N 2 2 310.485 4.506 10 0 DJAELP CC[N@@H+](Cc1ccccc1)[C@@H](C[NH3+])c1ccc(C(C)(C)C)cc1 ZINC000020226298 182198599 /nfs/dbraw/zinc/19/85/99/182198599.db2.gz KYDQCRFXFCTLRG-FQEVSTJZSA-N 2 2 310.485 4.506 10 0 DJAELP Cc1ccccc1[C@@H](C)[NH2+][C@H](C)c1cccc(-n2cc[nH+]c2)c1 ZINC000151701998 332605065 /nfs/dbraw/zinc/60/50/65/332605065.db2.gz NNBGHABSMITEHW-IAGOWNOFSA-N 2 2 305.425 4.593 10 0 DJAELP C[NH+](C)CCCn1c2cc(Cl)ccc2[nH+]c1C1CCCCC1 ZINC000040404226 183062154 /nfs/dbraw/zinc/06/21/54/183062154.db2.gz XCAWLTDVEPOJPE-UHFFFAOYSA-N 2 2 319.880 4.689 10 0 DJAELP Cc1cccc([C@@H](C)[NH2+][C@H](C)c2cccc(-n3cc[nH+]c3)c2)c1 ZINC000151719234 332606665 /nfs/dbraw/zinc/60/66/65/332606665.db2.gz ZWYSDJBVCCUITD-IAGOWNOFSA-N 2 2 305.425 4.593 10 0 DJAELP CCCC[C@@](C=C=C(C)C)(CC)C[NH2+][C@H]1CCC[N@H+](CC)C1 ZINC000584631757 337377073 /nfs/dbraw/zinc/37/70/73/337377073.db2.gz TUFCVMXDTROWFI-VQTJNVASSA-N 2 2 306.538 4.768 10 0 DJAELP CCCC[C@@](C=C=C(C)C)(CC)C[NH2+][C@H]1CCC[N@@H+](CC)C1 ZINC000584631757 337377074 /nfs/dbraw/zinc/37/70/74/337377074.db2.gz TUFCVMXDTROWFI-VQTJNVASSA-N 2 2 306.538 4.768 10 0 DJAELP CC[NH+](CC)CCCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000040389549 183059817 /nfs/dbraw/zinc/05/98/17/183059817.db2.gz MTRNEVZQIPUECL-UHFFFAOYSA-N 2 2 313.489 4.816 10 0 DJAELP CC[C@@H]([NH2+][C@@H](C)c1cccc(-n2cc[nH+]c2)c1)c1cccs1 ZINC000151684004 332602655 /nfs/dbraw/zinc/60/26/55/332602655.db2.gz CWQAXEAXTICOJR-WMLDXEAASA-N 2 2 311.454 4.736 10 0 DJAELP CCCC[C@](C=C=C(C)C)(CC)C[NH2+][C@H]1CCC[N@H+](CC)C1 ZINC000584631755 337376985 /nfs/dbraw/zinc/37/69/85/337376985.db2.gz TUFCVMXDTROWFI-PMACEKPBSA-N 2 2 306.538 4.768 10 0 DJAELP CCCC[C@](C=C=C(C)C)(CC)C[NH2+][C@H]1CCC[N@@H+](CC)C1 ZINC000584631755 337376986 /nfs/dbraw/zinc/37/69/86/337376986.db2.gz TUFCVMXDTROWFI-PMACEKPBSA-N 2 2 306.538 4.768 10 0 DJAELP CC[NH+](CC)CCCn1c2cc(Cl)ccc2[nH+]c1C(C)C ZINC000040403694 183061702 /nfs/dbraw/zinc/06/17/02/183061702.db2.gz DMGGQOBUCDYZRA-UHFFFAOYSA-N 2 2 307.869 4.545 10 0 DJAELP CC[C@@H]([NH2+][C@H](C)c1cccc(-n2cc[nH+]c2)c1)c1cccs1 ZINC000151684119 332602692 /nfs/dbraw/zinc/60/26/92/332602692.db2.gz CWQAXEAXTICOJR-RHSMWYFYSA-N 2 2 311.454 4.736 10 0 DJAELP Cc1ccccc1[C@@H](C)[NH2+][C@@H](C)c1cccc(-n2cc[nH+]c2)c1 ZINC000151701858 332604878 /nfs/dbraw/zinc/60/48/78/332604878.db2.gz NNBGHABSMITEHW-DLBZAZTESA-N 2 2 305.425 4.593 10 0 DJAELP