smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Oc1ccc(/C=[NH+]/CC[C@]2(O)C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC000013774709 453488062 /nfs/dbraw/zinc/48/80/62/453488062.db2.gz CLJGDQRPOPPOBX-IGBVKEFNSA-N 2 1 332.488 3.374 50 30 EGEAMP CC[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CC[NH+](CC)C1 ZINC000952868153 1334583764 /nfs/dbraw/zinc/58/37/64/1334583764.db2.gz CDYOKCDPAFRCDY-INIZCTEOSA-N 2 1 334.529 3.034 50 30 EGEAMP CC[N@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CC[NH+](CC)C1 ZINC000952868153 1334583770 /nfs/dbraw/zinc/58/37/70/1334583770.db2.gz CDYOKCDPAFRCDY-INIZCTEOSA-N 2 1 334.529 3.034 50 30 EGEAMP CC[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CC[N@H+](CC)C1 ZINC000952868153 1334583774 /nfs/dbraw/zinc/58/37/74/1334583774.db2.gz CDYOKCDPAFRCDY-INIZCTEOSA-N 2 1 334.529 3.034 50 30 EGEAMP CC[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CC[N@@H+](CC)C1 ZINC000952868153 1334583783 /nfs/dbraw/zinc/58/37/83/1334583783.db2.gz CDYOKCDPAFRCDY-INIZCTEOSA-N 2 1 334.529 3.034 50 30 EGEAMP [NH2+]=C(NOC(=O)c1cccs1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000004784785 452818796 /nfs/dbraw/zinc/81/87/96/452818796.db2.gz RTYZETGLNMGBNB-UHFFFAOYSA-N 2 1 343.452 3.211 50 30 EGEAMP C=CCc1cc(C[N@H+]2CCOC3(CC[NH2+]CC3)C2)ccc1OC(C)C ZINC000820505637 1319900753 /nfs/dbraw/zinc/90/07/53/1319900753.db2.gz KVTDDMKCLSCAHD-UHFFFAOYSA-N 2 1 344.499 3.157 50 30 EGEAMP C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)cc(OCC)c1OC ZINC000823358229 1320172252 /nfs/dbraw/zinc/17/22/52/1320172252.db2.gz KUXJUSDCNVRGNO-QGFMHUBQSA-N 2 1 342.483 3.005 50 30 EGEAMP C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)cc(OCC)c1OC ZINC000823358229 1320172257 /nfs/dbraw/zinc/17/22/57/1320172257.db2.gz KUXJUSDCNVRGNO-QGFMHUBQSA-N 2 1 342.483 3.005 50 30 EGEAMP C=CC[N@H+](C)Cc1cccc(OC[C@H](O)C[NH+](C)C2CCCCC2)c1 ZINC000095520041 454226750 /nfs/dbraw/zinc/22/67/50/454226750.db2.gz USLGSIDOVTVDGE-HXUWFJFHSA-N 2 1 346.515 3.309 50 30 EGEAMP C=CC[NH+](C)Cc1cccc(OC[C@H](O)C[N@H+](C)C2CCCCC2)c1 ZINC000095520041 454226753 /nfs/dbraw/zinc/22/67/53/454226753.db2.gz USLGSIDOVTVDGE-HXUWFJFHSA-N 2 1 346.515 3.309 50 30 EGEAMP C=CC[NH+](C)Cc1cccc(OC[C@H](O)C[N@@H+](C)C2CCCCC2)c1 ZINC000095520041 454226758 /nfs/dbraw/zinc/22/67/58/454226758.db2.gz USLGSIDOVTVDGE-HXUWFJFHSA-N 2 1 346.515 3.309 50 30 EGEAMP CC(C)Oc1ccc(/C=[NH+]/CC[C@]2(O)C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1 ZINC000002286913 452692521 /nfs/dbraw/zinc/69/25/21/452692521.db2.gz CLJGDQRPOPPOBX-WQQQIIBJSA-N 2 1 332.488 3.374 50 30 EGEAMP C=CCOc1ccccc1C[N@@H+]1CCC[C@@H](N(C)CCC[NH+](C)C)C1 ZINC000020998748 212197281 /nfs/dbraw/zinc/19/72/81/212197281.db2.gz GDTGNXLPEKRPND-HXUWFJFHSA-N 2 1 345.531 3.099 50 30 EGEAMP CC(C)Oc1ccc(/C=[NH+]/CC[C@]2(O)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000004815139 519778269 /nfs/dbraw/zinc/77/82/69/519778269.db2.gz CLJGDQRPOPPOBX-XOTUFCPGSA-N 2 1 332.488 3.374 50 30 EGEAMP CC[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CC[NH+](CC)C1 ZINC000952868157 1334584005 /nfs/dbraw/zinc/58/40/05/1334584005.db2.gz CDYOKCDPAFRCDY-MRXNPFEDSA-N 2 1 334.529 3.034 50 30 EGEAMP CC[N@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CC[NH+](CC)C1 ZINC000952868157 1334584010 /nfs/dbraw/zinc/58/40/10/1334584010.db2.gz CDYOKCDPAFRCDY-MRXNPFEDSA-N 2 1 334.529 3.034 50 30 EGEAMP CC[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CC[N@H+](CC)C1 ZINC000952868157 1334584012 /nfs/dbraw/zinc/58/40/12/1334584012.db2.gz CDYOKCDPAFRCDY-MRXNPFEDSA-N 2 1 334.529 3.034 50 30 EGEAMP CC[NH+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CC[N@@H+](CC)C1 ZINC000952868157 1334584015 /nfs/dbraw/zinc/58/40/15/1334584015.db2.gz CDYOKCDPAFRCDY-MRXNPFEDSA-N 2 1 334.529 3.034 50 30 EGEAMP CCn1cc(C[N@@H+]2CCCC[C@H]2CCn2cc[nH+]c2C)cc1C#N ZINC000077436441 203388752 /nfs/dbraw/zinc/38/87/52/203388752.db2.gz FUCDKQAOZHFYLK-SFHVURJKSA-N 2 1 325.460 3.329 50 30 EGEAMP CCn1cc(C[N@H+]2CCCC[C@H]2CCn2cc[nH+]c2C)cc1C#N ZINC000077436441 203388754 /nfs/dbraw/zinc/38/87/54/203388754.db2.gz FUCDKQAOZHFYLK-SFHVURJKSA-N 2 1 325.460 3.329 50 30 EGEAMP COc1ccc(C[NH+]2CCC(C)(C#N)CC2)cc1C[NH+]1CCCC1 ZINC000215166359 241111067 /nfs/dbraw/zinc/11/10/67/241111067.db2.gz BLRKLLPVSRBFMP-UHFFFAOYSA-N 2 1 327.472 3.417 50 30 EGEAMP C=CC[N@H+](C)Cc1cccc(OC[C@@H](O)C[NH+](C)C2CCCCC2)c1 ZINC000095520042 454226591 /nfs/dbraw/zinc/22/65/91/454226591.db2.gz USLGSIDOVTVDGE-FQEVSTJZSA-N 2 1 346.515 3.309 50 30 EGEAMP C=CC[NH+](C)Cc1cccc(OC[C@@H](O)C[N@H+](C)C2CCCCC2)c1 ZINC000095520042 454226594 /nfs/dbraw/zinc/22/65/94/454226594.db2.gz USLGSIDOVTVDGE-FQEVSTJZSA-N 2 1 346.515 3.309 50 30 EGEAMP C=CC[NH+](C)Cc1cccc(OC[C@@H](O)C[N@@H+](C)C2CCCCC2)c1 ZINC000095520042 454226599 /nfs/dbraw/zinc/22/65/99/454226599.db2.gz USLGSIDOVTVDGE-FQEVSTJZSA-N 2 1 346.515 3.309 50 30 EGEAMP CC(C)Oc1ccc(/C=[NH+]/CC[C@]2(O)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000004815140 519778229 /nfs/dbraw/zinc/77/82/29/519778229.db2.gz CLJGDQRPOPPOBX-KMRLEGMCSA-N 2 1 332.488 3.374 50 30 EGEAMP Cn1cc(C[N@@H+](C)CC2CC[NH+](Cc3ccccc3)CC2)cc1C#N ZINC000072457881 216244288 /nfs/dbraw/zinc/24/42/88/216244288.db2.gz CTMVASCLSAVYQC-UHFFFAOYSA-N 2 1 336.483 3.241 50 30 EGEAMP C=CCOc1ccccc1C[N@@H+]1CCC[C@H](N(C)CCC[NH+](C)C)C1 ZINC000020998750 212198344 /nfs/dbraw/zinc/19/83/44/212198344.db2.gz GDTGNXLPEKRPND-FQEVSTJZSA-N 2 1 345.531 3.099 50 30 EGEAMP N#Cc1cccc(-n2cccc2C[NH+]2CCN(c3cc[nH+]cc3)CC2)c1 ZINC000065394009 454559241 /nfs/dbraw/zinc/55/92/41/454559241.db2.gz ZMLRBKFJNVEXEW-UHFFFAOYSA-N 2 1 343.434 3.066 50 30 EGEAMP CCn1cc(C[N@@H+]2CCCC[C@@H]2CCn2cc[nH+]c2C)cc1C#N ZINC000077436439 454105751 /nfs/dbraw/zinc/10/57/51/454105751.db2.gz FUCDKQAOZHFYLK-GOSISDBHSA-N 2 1 325.460 3.329 50 30 EGEAMP CCn1cc(C[N@H+]2CCCC[C@@H]2CCn2cc[nH+]c2C)cc1C#N ZINC000077436439 454105754 /nfs/dbraw/zinc/10/57/54/454105754.db2.gz FUCDKQAOZHFYLK-GOSISDBHSA-N 2 1 325.460 3.329 50 30 EGEAMP