smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(CCN1CCC([NH+]2CCCCC2)CC1)CCN1CCC([NH+]2CCCCC2)CC1 ZINC000533240627 931816761 /nfs/dbraw/zinc/81/67/61/931816761.db2.gz YARJFEBXGUYRJP-UHFFFAOYSA-N 2 3 404.687 4.057 20 0 HIADHP CN(c1ccccc1C[N@H+](C)C[C@H]1CCN(Cc2ccccc2)C1)C1CC[NH+](C)CC1 ZINC000539828152 938949393 /nfs/dbraw/zinc/94/93/93/938949393.db2.gz DCPBZEKMEDSDOS-XMMPIXPASA-N 2 3 420.645 4.171 20 0 HIADHP CN(c1ccccc1C[N@@H+](C)C[C@H]1CCN(Cc2ccccc2)C1)C1CC[NH+](C)CC1 ZINC000539828152 938949394 /nfs/dbraw/zinc/94/93/94/938949394.db2.gz DCPBZEKMEDSDOS-XMMPIXPASA-N 2 3 420.645 4.171 20 0 HIADHP C[NH+](C)CCCOc1ccc(C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 ZINC000499144077 908501580 /nfs/dbraw/zinc/50/15/80/908501580.db2.gz CHPYOCNVZRUKID-MPIKPJSNSA-N 2 3 407.602 4.302 20 0 HIADHP c1ccc(C[NH+]2CCC(OCCC[NH2+]C3CCN(C4CCCCC4)CC3)CC2)cc1 ZINC000513326909 921715847 /nfs/dbraw/zinc/71/58/47/921715847.db2.gz YOUMLBFRWDAWQE-UHFFFAOYSA-N 2 3 413.650 4.444 20 0 HIADHP C[C@H]1C[N@H+](CCOc2ccc(CC[NH2+]C3CCN(C(C)(C)C)CC3)cc2)C[C@H]1C ZINC000539298510 938836123 /nfs/dbraw/zinc/83/61/23/938836123.db2.gz QZQLAZSJKMFAAW-OYRHEFFESA-N 2 3 401.639 4.048 20 0 HIADHP C[C@H]1C[N@@H+](CCOc2ccc(CC[NH2+]C3CCN(C(C)(C)C)CC3)cc2)C[C@H]1C ZINC000539298510 938836124 /nfs/dbraw/zinc/83/61/24/938836124.db2.gz QZQLAZSJKMFAAW-OYRHEFFESA-N 2 3 401.639 4.048 20 0 HIADHP c1ccc(CN2C[C@@H]3CCC[C@H]([NH2+]CC4CCN(c5cc[nH+]cc5)CC4)[C@@H]3C2)cc1 ZINC000512654377 921275633 /nfs/dbraw/zinc/27/56/33/921275633.db2.gz LRNKLOJPHIJBPQ-DMDYGQEQSA-N 2 3 404.602 4.188 20 0 HIADHP c1ccc(CN2C[C@@H]3CCC[C@@H]([NH2+]CC4CCN(c5cc[nH+]cc5)CC4)[C@H]3C2)cc1 ZINC000512654376 921275817 /nfs/dbraw/zinc/27/58/17/921275817.db2.gz LRNKLOJPHIJBPQ-AYRHNUGRSA-N 2 3 404.602 4.188 20 0 HIADHP c1ccc(CN2C[C@@H]3CCC[C@H]([NH2+]CC4CCN(c5cc[nH+]cc5)CC4)[C@H]3C2)cc1 ZINC000512654378 921275966 /nfs/dbraw/zinc/27/59/66/921275966.db2.gz LRNKLOJPHIJBPQ-RNXOBYDBSA-N 2 3 404.602 4.188 20 0 HIADHP c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H]([NH2+]Cc2ccc(OCC[NH+]4CCCC4)cc2)C3)cc1 ZINC000499207247 908561474 /nfs/dbraw/zinc/56/14/74/908561474.db2.gz COFCUSHJKWQPHB-OOSCYNTBSA-N 2 3 419.613 4.446 20 0 HIADHP C[C@@H]1C[NH+](CCOc2ccc(CC[NH2+]C3CCN(C(C)(C)C)CC3)cc2)C[C@H]1C ZINC000539298508 938836192 /nfs/dbraw/zinc/83/61/92/938836192.db2.gz QZQLAZSJKMFAAW-NHCUHLMSSA-N 2 3 401.639 4.048 20 0 HIADHP C[NH+](C)CCCOc1ccc(C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 ZINC000499144079 908502325 /nfs/dbraw/zinc/50/23/25/908502325.db2.gz CHPYOCNVZRUKID-QEIWAGNOSA-N 2 3 407.602 4.302 20 0 HIADHP CC[NH+](CC)Cc1ccccc1CNCc1ccccc1N(C)C1CC[NH+](C)CC1 ZINC000531850920 931220726 /nfs/dbraw/zinc/22/07/26/931220726.db2.gz KAEGLMAFWXEVSX-UHFFFAOYSA-N 2 3 408.634 4.349 20 0 HIADHP C[C@H]1C[NH+](CCOc2ccc(CC[NH2+]C3CCN(C4CCCC4)CC3)cc2)C[C@@H]1C ZINC000539296035 938835604 /nfs/dbraw/zinc/83/56/04/938835604.db2.gz WKCUQMGNXVISJD-VXKWHMMOSA-N 2 3 413.650 4.192 20 0 HIADHP C[C@@H]1C[C@@H](NCc2ccc(OC3CC[NH+](C)CC3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000556608087 942913159 /nfs/dbraw/zinc/91/31/59/942913159.db2.gz KQSAMAHKOOASSV-QPPBQGQZSA-N 2 3 407.602 4.302 20 0 HIADHP C[C@@H]1C[C@@H](NCc2ccc(OC3CC[NH+](C)CC3)cc2)CC[N@H+]1Cc1ccccc1 ZINC000556608087 942913160 /nfs/dbraw/zinc/91/31/60/942913160.db2.gz KQSAMAHKOOASSV-QPPBQGQZSA-N 2 3 407.602 4.302 20 0 HIADHP c1ccc(CN2[C@@H]3CC[C@H]2C[C@H]([NH2+]Cc2ccc(OCC[NH+]4CCCC4)cc2)C3)cc1 ZINC000499207248 908562536 /nfs/dbraw/zinc/56/25/36/908562536.db2.gz COFCUSHJKWQPHB-PBROBROCSA-N 2 3 419.613 4.446 20 0 HIADHP C[C@H]1C[N@H+](CCOc2ccc(CC[NH2+]C3CCN(C4CCCC4)CC3)cc2)C[C@H]1C ZINC000539296034 938835645 /nfs/dbraw/zinc/83/56/45/938835645.db2.gz WKCUQMGNXVISJD-SZPZYZBQSA-N 2 3 413.650 4.192 20 0 HIADHP C[C@H]1C[N@@H+](CCOc2ccc(CC[NH2+]C3CCN(C4CCCC4)CC3)cc2)C[C@H]1C ZINC000539296034 938835646 /nfs/dbraw/zinc/83/56/46/938835646.db2.gz WKCUQMGNXVISJD-SZPZYZBQSA-N 2 3 413.650 4.192 20 0 HIADHP Cc1cccc(N2CC[NH+](CCCC[NH2+]C3CCN(C4CCCCC4)CC3)CC2)c1 ZINC000541933164 939657261 /nfs/dbraw/zinc/65/72/61/939657261.db2.gz YLRAPOBTBKXAOI-UHFFFAOYSA-N 2 3 412.666 4.284 20 0 HIADHP C[C@H]1C[C@H](NCc2ccc(OC3CC[NH+](C)CC3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000556608093 942913097 /nfs/dbraw/zinc/91/30/97/942913097.db2.gz KQSAMAHKOOASSV-XUZZJYLKSA-N 2 3 407.602 4.302 20 0 HIADHP C[C@H]1C[C@H](NCc2ccc(OC3CC[NH+](C)CC3)cc2)CC[N@H+]1Cc1ccccc1 ZINC000556608093 942913103 /nfs/dbraw/zinc/91/31/03/942913103.db2.gz KQSAMAHKOOASSV-XUZZJYLKSA-N 2 3 407.602 4.302 20 0 HIADHP c1ccc(CN2C[C@@H]3CCC[C@@H]([NH2+]CC4CCN(c5cc[nH+]cc5)CC4)[C@@H]3C2)cc1 ZINC000512654379 921276284 /nfs/dbraw/zinc/27/62/84/921276284.db2.gz LRNKLOJPHIJBPQ-SKBVVQJISA-N 2 3 404.602 4.188 20 0 HIADHP C[C@@H](CC[NH2+]Cc1ccccc1N(C)C1CC[NH+](C)CC1)N(C)Cc1ccccc1 ZINC000531595488 931114326 /nfs/dbraw/zinc/11/43/26/931114326.db2.gz LRYZJCPITDWVEL-QFIPXVFZSA-N 2 3 408.634 4.217 20 0 HIADHP CN(c1ccccc1CNCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](C)CC1 ZINC000532108415 931315632 /nfs/dbraw/zinc/31/56/32/931315632.db2.gz UOKPUIMOEFTGMR-UHFFFAOYSA-N 2 3 420.645 4.493 20 0 HIADHP CCC[NH+]1CCN(c2ccccc2CNCc2cccc(C[NH+]3CCCC3)c2)CC1 ZINC000539714228 938909988 /nfs/dbraw/zinc/90/99/88/938909988.db2.gz WKTWCLBJFOPQBV-UHFFFAOYSA-N 2 3 406.618 4.104 20 0 HIADHP CC[NH+](CC)Cc1ccc(CNCc2ccccc2N(C)C2CC[NH+](C)CC2)cc1 ZINC000532108339 931315453 /nfs/dbraw/zinc/31/54/53/931315453.db2.gz FAUCGFLGPKJHRD-UHFFFAOYSA-N 2 3 408.634 4.349 20 0 HIADHP C[C@@H]1C[NH+](CCOc2ccc(CC[NH2+]C3CCN(C4CCCC4)CC3)cc2)C[C@H]1C ZINC000539296033 938835678 /nfs/dbraw/zinc/83/56/78/938835678.db2.gz WKCUQMGNXVISJD-FGZHOGPDSA-N 2 3 413.650 4.192 20 0 HIADHP CCC[NH+]1CCN(c2ccccc2CNCc2ccc(C[NH+]3CCCC3)cc2)CC1 ZINC000531532220 931094599 /nfs/dbraw/zinc/09/45/99/931094599.db2.gz OTWOSHXSDBYUPK-UHFFFAOYSA-N 2 3 406.618 4.104 20 0 HIADHP C[C@H](CC[NH2+]Cc1ccccc1N(C)C1CC[NH+](C)CC1)N(C)Cc1ccccc1 ZINC000531595483 931114870 /nfs/dbraw/zinc/11/48/70/931114870.db2.gz LRYZJCPITDWVEL-JOCHJYFZSA-N 2 3 408.634 4.217 20 0 HIADHP CCC[NH+]1CCN(c2ccccc2CNCc2cccc(C[N@H+](C)C(C)C)c2)CC1 ZINC000532295904 931389413 /nfs/dbraw/zinc/38/94/13/931389413.db2.gz OLVGGDKLMQVPMJ-UHFFFAOYSA-N 2 3 408.634 4.349 20 0 HIADHP CCC[NH+]1CCN(c2ccccc2CNCc2cccc(C[N@@H+](C)C(C)C)c2)CC1 ZINC000532295904 931389415 /nfs/dbraw/zinc/38/94/15/931389415.db2.gz OLVGGDKLMQVPMJ-UHFFFAOYSA-N 2 3 408.634 4.349 20 0 HIADHP CCC[NH+]1CCN(c2ccccc2CNCc2ccccc2C[N@H+](C)C(C)C)CC1 ZINC000236803479 853924566 /nfs/dbraw/zinc/92/45/66/853924566.db2.gz AVALZUXJMHWROQ-UHFFFAOYSA-N 2 3 408.634 4.349 20 0 HIADHP CCC[NH+]1CCN(c2ccccc2CNCc2ccccc2C[N@@H+](C)C(C)C)CC1 ZINC000236803479 853924570 /nfs/dbraw/zinc/92/45/70/853924570.db2.gz AVALZUXJMHWROQ-UHFFFAOYSA-N 2 3 408.634 4.349 20 0 HIADHP CN(c1ccccc1CNCc1ccc(C[NH+]2CCCC2)cc1)C1CC[NH+](C)CC1 ZINC000532108344 931315459 /nfs/dbraw/zinc/31/54/59/931315459.db2.gz HGNJIUFKDWBBBI-UHFFFAOYSA-N 2 3 406.618 4.103 20 0 HIADHP C[C@@H]1C[C@H](NCc2ccc(OC3CC[NH+](C)CC3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000556608096 942912933 /nfs/dbraw/zinc/91/29/33/942912933.db2.gz KQSAMAHKOOASSV-ZJSXRUAMSA-N 2 3 407.602 4.302 20 0 HIADHP C[C@@H]1C[C@H](NCc2ccc(OC3CC[NH+](C)CC3)cc2)CC[N@H+]1Cc1ccccc1 ZINC000556608096 942912939 /nfs/dbraw/zinc/91/29/39/942912939.db2.gz KQSAMAHKOOASSV-ZJSXRUAMSA-N 2 3 407.602 4.302 20 0 HIADHP C[C@H]1C[NH+](CCOc2ccc(CC[NH2+]C3CCN(C(C)(C)C)CC3)cc2)C[C@@H]1C ZINC000539298512 938836265 /nfs/dbraw/zinc/83/62/65/938836265.db2.gz QZQLAZSJKMFAAW-SFTDATJTSA-N 2 3 401.639 4.048 20 0 HIADHP CN(c1ccccc1C[N@H+](C)C[C@@H]1CCN(Cc2ccccc2)C1)C1CC[NH+](C)CC1 ZINC000539828151 938949151 /nfs/dbraw/zinc/94/91/51/938949151.db2.gz DCPBZEKMEDSDOS-DEOSSOPVSA-N 2 3 420.645 4.171 20 0 HIADHP CN(c1ccccc1C[N@@H+](C)C[C@@H]1CCN(Cc2ccccc2)C1)C1CC[NH+](C)CC1 ZINC000539828151 938949154 /nfs/dbraw/zinc/94/91/54/938949154.db2.gz DCPBZEKMEDSDOS-DEOSSOPVSA-N 2 3 420.645 4.171 20 0 HIADHP CC[NH+](CC)Cc1cccc(CNCc2ccccc2N(C)C2CC[NH+](C)CC2)c1 ZINC000531597449 931116497 /nfs/dbraw/zinc/11/64/97/931116497.db2.gz OLXFYMZJKGKWSW-UHFFFAOYSA-N 2 3 408.634 4.349 20 0 HIADHP C[C@H]1C[C@@H](NCc2ccc(OC3CC[NH+](C)CC3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000556608091 942913034 /nfs/dbraw/zinc/91/30/34/942913034.db2.gz KQSAMAHKOOASSV-URXFXBBRSA-N 2 3 407.602 4.302 20 0 HIADHP C[C@H]1C[C@@H](NCc2ccc(OC3CC[NH+](C)CC3)cc2)CC[N@H+]1Cc1ccccc1 ZINC000556608091 942913041 /nfs/dbraw/zinc/91/30/41/942913041.db2.gz KQSAMAHKOOASSV-URXFXBBRSA-N 2 3 407.602 4.302 20 0 HIADHP CC(C)[N@H+](C)Cc1ccccc1CNCc1ccccc1N(C)C1CC[NH+](C)CC1 ZINC000532361093 931408571 /nfs/dbraw/zinc/40/85/71/931408571.db2.gz DGPBDBDEXPEBNO-UHFFFAOYSA-N 2 3 408.634 4.347 20 0 HIADHP CC(C)[N@@H+](C)Cc1ccccc1CNCc1ccccc1N(C)C1CC[NH+](C)CC1 ZINC000532361093 931408573 /nfs/dbraw/zinc/40/85/73/931408573.db2.gz DGPBDBDEXPEBNO-UHFFFAOYSA-N 2 3 408.634 4.347 20 0 HIADHP CC(C)[N@H+](C)Cc1cccc(CNCc2ccccc2N(C)C2CC[NH+](C)CC2)c1 ZINC000532358484 931407638 /nfs/dbraw/zinc/40/76/38/931407638.db2.gz HQVFUMZAHLHZOV-UHFFFAOYSA-N 2 3 408.634 4.347 20 0 HIADHP CC(C)[N@@H+](C)Cc1cccc(CNCc2ccccc2N(C)C2CC[NH+](C)CC2)c1 ZINC000532358484 931407644 /nfs/dbraw/zinc/40/76/44/931407644.db2.gz HQVFUMZAHLHZOV-UHFFFAOYSA-N 2 3 408.634 4.347 20 0 HIADHP