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(C)C[N@H+](CC)Cc1ccc(OC[C@@H](O)C[NH+]2CCCCCCC2)c(OC)c1 ZINC000011839513 845837930 /nfs/dbraw/zinc/83/79/30/845837930.db2.gz SOASHMQXMKLWHT-QFIPXVFZSA-N 2 1 404.595 4.099 50 30 HIEAMP C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC([NH+]5CCCCC5)CC4)[C@H]3C[C@@H]12 ZINC000004086225 568940598 /nfs/dbraw/zinc/94/05/98/568940598.db2.gz LWCXKNMSQYVAHH-MXCHMSEPSA-N 2 1 400.607 4.251 50 30 biogenic HIEAMP C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC([NH+]5CCCCC5)CC4)[C@H]3C[C@@H]12 ZINC000012885023 569404433 /nfs/dbraw/zinc/40/44/33/569404433.db2.gz LWCXKNMSQYVAHH-LEKAPFLCSA-N 2 1 400.607 4.251 50 30 HIEAMP C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC([NH+]5CCCCC5)CC4)[C@H]3C[C@H]12 ZINC000004086226 568940535 /nfs/dbraw/zinc/94/05/35/568940535.db2.gz LWCXKNMSQYVAHH-BBPVLXATSA-N 2 1 400.607 4.251 50 30 biogenic HIEAMP C[NH+]1CCC(C[N@@H+](CCc2ccccc2)Cc2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000012303836 568994298 /nfs/dbraw/zinc/99/42/98/568994298.db2.gz JLLBMGGGJCNDDD-UHFFFAOYSA-N 2 1 404.598 4.196 50 30 HIEAMP C=CCC1(CC=C)CCC[N@@H+]1Cc1ccc(OC[C@@H](O)C[NH+]2CCCC2)c(OC)c1 ZINC000011769680 845831888 /nfs/dbraw/zinc/83/18/88/845831888.db2.gz DTVSMZPASBZQPR-QFIPXVFZSA-N 2 1 414.590 4.018 50 30 HIEAMP OCCC#Cc1ccc(C[N@@H+](C[C@@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)cc1 ZINC000012714157 568917881 /nfs/dbraw/zinc/91/78/81/568917881.db2.gz MOTSZMGZKQPYPF-MHZLTWQESA-N 2 1 424.629 4.056 50 30 HIEAMP OCCC#Cc1ccc(C[N@@H+](C[C@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)cc1 ZINC000012714161 568917977 /nfs/dbraw/zinc/91/79/77/568917977.db2.gz MOTSZMGZKQPYPF-HHHXNRCGSA-N 2 1 424.629 4.056 50 30 HIEAMP C[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCC[NH+](CCc2ccc(F)cc2)C1 ZINC000055227616 523204558 /nfs/dbraw/zinc/20/45/58/523204558.db2.gz ZBQLSELVYPUMKR-VWLOTQADSA-N 2 1 422.588 4.335 50 30 HIEAMP C[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCC[N@H+](CCc2ccc(F)cc2)C1 ZINC000055227616 523204566 /nfs/dbraw/zinc/20/45/66/523204566.db2.gz ZBQLSELVYPUMKR-VWLOTQADSA-N 2 1 422.588 4.335 50 30 HIEAMP C[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCC[N@@H+](CCc2ccc(F)cc2)C1 ZINC000055227616 523204574 /nfs/dbraw/zinc/20/45/74/523204574.db2.gz ZBQLSELVYPUMKR-VWLOTQADSA-N 2 1 422.588 4.335 50 30 HIEAMP C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC([NH+]5CCCCC5)CC4)[C@H]3C[C@H]12 ZINC000012885031 569404596 /nfs/dbraw/zinc/40/45/96/569404596.db2.gz LWCXKNMSQYVAHH-FYEJASGKSA-N 2 1 400.607 4.251 50 30 HIEAMP CC[N@@H+](Cc1ccc(C#CCCO)cc1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012754885 568996305 /nfs/dbraw/zinc/99/63/05/568996305.db2.gz ULVJKEJNMYXWNC-SANMLTNESA-N 2 1 422.588 4.336 50 30 HIEAMP CC[N@H+](Cc1ccc(C#CCCO)cc1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012754885 568996307 /nfs/dbraw/zinc/99/63/07/568996307.db2.gz ULVJKEJNMYXWNC-SANMLTNESA-N 2 1 422.588 4.336 50 30 HIEAMP CC[NH+](Cc1ccc(C#CCCO)cc1)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012754885 568996310 /nfs/dbraw/zinc/99/63/10/568996310.db2.gz ULVJKEJNMYXWNC-SANMLTNESA-N 2 1 422.588 4.336 50 30 HIEAMP CC[NH+](Cc1ccc(C#CCCO)cc1)C[C@@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000012754885 568996313 /nfs/dbraw/zinc/99/63/13/568996313.db2.gz ULVJKEJNMYXWNC-SANMLTNESA-N 2 1 422.588 4.336 50 30 HIEAMP C=CCOc1ccccc1C[N@H+](Cc1ccncc1)CC1CC[NH+](CCOC)CC1 ZINC000012306731 568994003 /nfs/dbraw/zinc/99/40/03/568994003.db2.gz UAWYRCWCHYTAMF-UHFFFAOYSA-N 2 1 409.574 4.007 50 30 HIEAMP C=C(C)C[N@H+](CC)Cc1ccc(OC[C@H](O)C[NH+]2CCCCCCC2)c(OC)c1 ZINC000011839515 845838300 /nfs/dbraw/zinc/83/83/00/845838300.db2.gz SOASHMQXMKLWHT-JOCHJYFZSA-N 2 1 404.595 4.099 50 30 HIEAMP C[N@@H+](Cc1c[nH]c(C#N)c1)C[C@@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000095508150 568634944 /nfs/dbraw/zinc/63/49/44/568634944.db2.gz ACKKIOGMTRSRNW-SFHVURJKSA-N 2 1 404.480 4.292 50 30 HIEAMP C[N@H+](Cc1c[nH]c(C#N)c1)C[C@@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000095508150 568634947 /nfs/dbraw/zinc/63/49/47/568634947.db2.gz ACKKIOGMTRSRNW-SFHVURJKSA-N 2 1 404.480 4.292 50 30 HIEAMP C[NH+](Cc1c[nH]c(C#N)c1)C[C@@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000095508150 568634951 /nfs/dbraw/zinc/63/49/51/568634951.db2.gz ACKKIOGMTRSRNW-SFHVURJKSA-N 2 1 404.480 4.292 50 30 HIEAMP C[NH+](Cc1c[nH]c(C#N)c1)C[C@@H]1CCC[N@@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000095508150 568634953 /nfs/dbraw/zinc/63/49/53/568634953.db2.gz ACKKIOGMTRSRNW-SFHVURJKSA-N 2 1 404.480 4.292 50 30 HIEAMP C#Cc1ccc(C[N@@H+](CCOC)CC2CC[NH+](Cc3ccccc3OC)CC2)cc1 ZINC000011754157 845831009 /nfs/dbraw/zinc/83/10/09/845831009.db2.gz ZWYSTBZNFMPVTG-UHFFFAOYSA-N 2 1 406.570 4.037 50 30 HIEAMP Cc1ccc(C[NH+]2CCC(C[N@H+](C)Cc3ccc(C#CC(C)(C)O)s3)CC2)o1 ZINC000012454657 845872098 /nfs/dbraw/zinc/87/20/98/845872098.db2.gz SNMVDMXSLWXSLG-UHFFFAOYSA-N 2 1 400.588 4.116 50 30 HIEAMP CC[N@@H+](Cc1ccc(C#CCCO)cc1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012754892 568996546 /nfs/dbraw/zinc/99/65/46/568996546.db2.gz ULVJKEJNMYXWNC-AREMUKBSSA-N 2 1 422.588 4.336 50 30 HIEAMP CC[N@H+](Cc1ccc(C#CCCO)cc1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012754892 568996548 /nfs/dbraw/zinc/99/65/48/568996548.db2.gz ULVJKEJNMYXWNC-AREMUKBSSA-N 2 1 422.588 4.336 50 30 HIEAMP CC[NH+](Cc1ccc(C#CCCO)cc1)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012754892 568996549 /nfs/dbraw/zinc/99/65/49/568996549.db2.gz ULVJKEJNMYXWNC-AREMUKBSSA-N 2 1 422.588 4.336 50 30 HIEAMP CC[NH+](Cc1ccc(C#CCCO)cc1)C[C@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000012754892 568996551 /nfs/dbraw/zinc/99/65/51/568996551.db2.gz ULVJKEJNMYXWNC-AREMUKBSSA-N 2 1 422.588 4.336 50 30 HIEAMP C[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)CC1CC[NH+](CCc2cccc(F)c2)CC1 ZINC000012073149 568993109 /nfs/dbraw/zinc/99/31/09/568993109.db2.gz MHVWFJXSYHQJNI-UHFFFAOYSA-N 2 1 422.588 4.335 50 30 HIEAMP Cc1ccc(C[NH+]2CCC(C[N@H+](C)Cc3ccc(C#Cc4cncnc4)cc3)CC2)o1 ZINC000012591978 568995371 /nfs/dbraw/zinc/99/53/71/568995371.db2.gz SWRNIBNRLKRRPO-UHFFFAOYSA-N 2 1 414.553 4.122 50 30 HIEAMP C[N@H+](Cc1c[nH]c(C#N)c1)CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1 ZINC000095509781 568635370 /nfs/dbraw/zinc/63/53/70/568635370.db2.gz VDAYAGUDQWNDRY-UHFFFAOYSA-N 2 1 404.480 4.292 50 30 HIEAMP C=CCC1(CC=C)CCC[N@@H+]1Cc1ccc(OC[C@H](O)C[NH+]2CCCC2)c(OC)c1 ZINC000011769674 845832066 /nfs/dbraw/zinc/83/20/66/845832066.db2.gz DTVSMZPASBZQPR-JOCHJYFZSA-N 2 1 414.590 4.018 50 30 HIEAMP C[N@@H+](Cc1c[nH]c(C#N)c1)C[C@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000095508151 568635058 /nfs/dbraw/zinc/63/50/58/568635058.db2.gz ACKKIOGMTRSRNW-GOSISDBHSA-N 2 1 404.480 4.292 50 30 HIEAMP C[N@H+](Cc1c[nH]c(C#N)c1)C[C@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000095508151 568635060 /nfs/dbraw/zinc/63/50/60/568635060.db2.gz ACKKIOGMTRSRNW-GOSISDBHSA-N 2 1 404.480 4.292 50 30 HIEAMP C[NH+](Cc1c[nH]c(C#N)c1)C[C@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000095508151 568635061 /nfs/dbraw/zinc/63/50/61/568635061.db2.gz ACKKIOGMTRSRNW-GOSISDBHSA-N 2 1 404.480 4.292 50 30 HIEAMP C[NH+](Cc1c[nH]c(C#N)c1)C[C@H]1CCC[N@@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000095508151 568635063 /nfs/dbraw/zinc/63/50/63/568635063.db2.gz ACKKIOGMTRSRNW-GOSISDBHSA-N 2 1 404.480 4.292 50 30 HIEAMP C[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCC[NH+](CCc2ccc(F)cc2)C1 ZINC000055227620 523204401 /nfs/dbraw/zinc/20/44/01/523204401.db2.gz ZBQLSELVYPUMKR-RUZDIDTESA-N 2 1 422.588 4.335 50 30 HIEAMP C[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCC[N@H+](CCc2ccc(F)cc2)C1 ZINC000055227620 523204413 /nfs/dbraw/zinc/20/44/13/523204413.db2.gz ZBQLSELVYPUMKR-RUZDIDTESA-N 2 1 422.588 4.335 50 30 HIEAMP C[NH+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCC[N@@H+](CCc2ccc(F)cc2)C1 ZINC000055227620 523204423 /nfs/dbraw/zinc/20/44/23/523204423.db2.gz ZBQLSELVYPUMKR-RUZDIDTESA-N 2 1 422.588 4.335 50 30 HIEAMP