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@@H]1CC[NH2+]CC[C@@H]1NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000817917585 1007808259 /nfs/dbraw/zinc/80/82/59/1007808259.db2.gz SEJPHCXGRIWFBA-GCJKJVERSA-N 2 3 356.558 2.696 20 10 FFCDHP c1cc(N2CC[NH2+]CC2)ccc1C[N@@H+](C[C@@H]1CCCNC1)C1CCCC1 ZINC001236374570 1038061861 /nfs/dbraw/zinc/06/18/61/1038061861.db2.gz FDWHFLRVBGVRIQ-HXUWFJFHSA-N 2 3 356.558 2.840 20 10 FFCDHP c1cc(N2CC[NH2+]CC2)ccc1C[N@H+](C[C@@H]1CCCNC1)C1CCCC1 ZINC001236374570 1038061881 /nfs/dbraw/zinc/06/18/81/1038061881.db2.gz FDWHFLRVBGVRIQ-HXUWFJFHSA-N 2 3 356.558 2.840 20 10 FFCDHP c1cc(N2CC[NH2+]CC2)ccc1CN1CCCC[C@]2(CCCC[NH2+]C2)C1 ZINC001222167811 1032797802 /nfs/dbraw/zinc/79/78/02/1032797802.db2.gz RUZSKRXHGMSXNU-QFIPXVFZSA-N 2 3 356.558 2.842 20 10 FFCDHP C[C@@H]1C[C@@H](NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CC[N@@H+]1C ZINC000773145611 1009667902 /nfs/dbraw/zinc/66/79/02/1009667902.db2.gz KELGADJYXUYIDH-NQIIRXRSSA-N 2 3 356.558 2.791 20 10 FFCDHP C[C@@H]1C[C@@H](NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CC[N@H+]1C ZINC000773145611 1009667915 /nfs/dbraw/zinc/66/79/15/1009667915.db2.gz KELGADJYXUYIDH-NQIIRXRSSA-N 2 3 356.558 2.791 20 10 FFCDHP CCN1CCN(c2ccc(C[N@@H+]3CCC[C@@]34CCC[NH2+]CC4)cc2)CC1 ZINC001222314084 1032887024 /nfs/dbraw/zinc/88/70/24/1032887024.db2.gz BXHGMCQMWCXYDA-JOCHJYFZSA-N 2 3 356.558 2.937 20 10 FFCDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@@]34CCC[NH2+]CC4)cc2)CC1 ZINC001222314084 1032887044 /nfs/dbraw/zinc/88/70/44/1032887044.db2.gz BXHGMCQMWCXYDA-JOCHJYFZSA-N 2 3 356.558 2.937 20 10 FFCDHP COc1cc(CN2CCC([C@H]3CCCC[NH2+]3)CC2)cc(C[NH+](C)C)c1O ZINC001235231555 1037426785 /nfs/dbraw/zinc/42/67/85/1037426785.db2.gz ZYUIJCQZJVDLTH-LJQANCHMSA-N 2 3 361.530 2.817 20 10 FFCDHP CCN1CCN(c2ccc(C[NH+]3CCC4(CC[NH2+]CC4)CC3)cc2)CC1 ZINC001235133155 1037379446 /nfs/dbraw/zinc/37/94/46/1037379446.db2.gz QMVLIVAMFHJLQN-UHFFFAOYSA-N 2 3 356.558 2.794 20 10 FFCDHP C[C@H]1CC[NH2+]CC[C@H]1NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000817917586 1007808455 /nfs/dbraw/zinc/80/84/55/1007808455.db2.gz SEJPHCXGRIWFBA-PGRDOPGGSA-N 2 3 356.558 2.696 20 10 FFCDHP CCN1CCN(c2ccc(C[NH+]3CCC([C@H]4CCC[NH2+]4)CC3)cc2)CC1 ZINC001235883741 1037816873 /nfs/dbraw/zinc/81/68/73/1037816873.db2.gz MBVIHVSMSCRDFL-JOCHJYFZSA-N 2 3 356.558 2.793 20 10 FFCDHP N[C@H]1CCCCC[C@H]1[NH2+]Cc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000817918324 1007810926 /nfs/dbraw/zinc/81/09/26/1007810926.db2.gz YRSHSKREEJTCKF-FCHUYYIVSA-N 2 3 356.558 2.968 20 10 FFCDHP CCN1CCN(c2ccc(C[N@@H+]3CCCC4(CC[NH2+]CC4)C3)cc2)CC1 ZINC001204735422 1031421455 /nfs/dbraw/zinc/42/14/55/1031421455.db2.gz UKEUSYUNLIGZCR-UHFFFAOYSA-N 2 3 356.558 2.794 20 10 FFCDHP CCN1CCN(c2ccc(C[N@H+]3CCCC4(CC[NH2+]CC4)C3)cc2)CC1 ZINC001204735422 1031421462 /nfs/dbraw/zinc/42/14/62/1031421462.db2.gz UKEUSYUNLIGZCR-UHFFFAOYSA-N 2 3 356.558 2.794 20 10 FFCDHP CCN1CCN(c2ccc(C[NH+]3CCC4(CC[N@H+](C)C4)CC3)cc2)CC1 ZINC001278473862 1039546251 /nfs/dbraw/zinc/54/62/51/1039546251.db2.gz BURTUAJBDZZPSV-UHFFFAOYSA-N 2 3 356.558 2.746 20 10 FFCDHP CCN1CCN(c2ccc(C[NH+]3CCC4(CC[N@@H+](C)C4)CC3)cc2)CC1 ZINC001278473862 1039546260 /nfs/dbraw/zinc/54/62/60/1039546260.db2.gz BURTUAJBDZZPSV-UHFFFAOYSA-N 2 3 356.558 2.746 20 10 FFCDHP C[C@H]1C[C@@H](NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CC[N@@H+]1C ZINC000773145613 1009668140 /nfs/dbraw/zinc/66/81/40/1009668140.db2.gz KELGADJYXUYIDH-RXVVDRJESA-N 2 3 356.558 2.791 20 10 FFCDHP C[C@H]1C[C@@H](NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CC[N@H+]1C ZINC000773145613 1009668150 /nfs/dbraw/zinc/66/81/50/1009668150.db2.gz KELGADJYXUYIDH-RXVVDRJESA-N 2 3 356.558 2.791 20 10 FFCDHP [O-]c1cc(N2CC[NH2+]CC2)ccc1C[N@H+](C[C@H]1CCC[NH2+]C1)C1CCCC1 ZINC001236375565 1038059999 /nfs/dbraw/zinc/05/99/99/1038059999.db2.gz KYCNZSGLUNBFPF-SFHVURJKSA-N 2 3 372.557 2.546 20 10 FFCDHP [O-]c1cc(N2CC[NH2+]CC2)ccc1C[N@@H+](C[C@H]1CCC[NH2+]C1)C1CCCC1 ZINC001236375565 1038060016 /nfs/dbraw/zinc/06/00/16/1038060016.db2.gz KYCNZSGLUNBFPF-SFHVURJKSA-N 2 3 372.557 2.546 20 10 FFCDHP CCN1CCN(c2ccc(C[N@H+]3C[C@@H]4CC[NH+](C)CC[C@@H]4C3)cc2)CC1 ZINC001278474404 1039551596 /nfs/dbraw/zinc/55/15/96/1039551596.db2.gz HVLSAUZQLFYMSX-OYRHEFFESA-N 2 3 356.558 2.602 20 10 FFCDHP CCN1CCN(c2ccc(C[N@@H+]3C[C@@H]4CC[NH+](C)CC[C@@H]4C3)cc2)CC1 ZINC001278474404 1039551609 /nfs/dbraw/zinc/55/16/09/1039551609.db2.gz HVLSAUZQLFYMSX-OYRHEFFESA-N 2 3 356.558 2.602 20 10 FFCDHP CCN1CCN(c2ccc(C[NH+]3C[C@@H]4CC[N@@H+](C)CC[C@@H]4C3)cc2)CC1 ZINC001278474404 1039551626 /nfs/dbraw/zinc/55/16/26/1039551626.db2.gz HVLSAUZQLFYMSX-OYRHEFFESA-N 2 3 356.558 2.602 20 10 FFCDHP CCN1CCN(c2ccc(C[NH+]3C[C@@H]4CC[N@H+](C)CC[C@@H]4C3)cc2)CC1 ZINC001278474404 1039551641 /nfs/dbraw/zinc/55/16/41/1039551641.db2.gz HVLSAUZQLFYMSX-OYRHEFFESA-N 2 3 356.558 2.602 20 10 FFCDHP N[C@@H]1CCCCC[C@H]1[NH2+]Cc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000817918326 1007810162 /nfs/dbraw/zinc/81/01/62/1007810162.db2.gz YRSHSKREEJTCKF-FGZHOGPDSA-N 2 3 356.558 2.968 20 10 FFCDHP C[C@@H]1C[C@H](NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CC[N@@H+]1C ZINC000773145614 1009668852 /nfs/dbraw/zinc/66/88/52/1009668852.db2.gz KELGADJYXUYIDH-WIYYLYMNSA-N 2 3 356.558 2.791 20 10 FFCDHP C[C@@H]1C[C@H](NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CC[N@H+]1C ZINC000773145614 1009668857 /nfs/dbraw/zinc/66/88/57/1009668857.db2.gz KELGADJYXUYIDH-WIYYLYMNSA-N 2 3 356.558 2.791 20 10 FFCDHP COc1cc(CN2CCC([C@@H]3CCCC[NH2+]3)CC2)cc(C[NH+](C)C)c1O ZINC001235231553 1037424753 /nfs/dbraw/zinc/42/47/53/1037424753.db2.gz ZYUIJCQZJVDLTH-IBGZPJMESA-N 2 3 361.530 2.817 20 10 FFCDHP COc1cc(CN2CCC3(CC2)CC[NH+](C)CC3)cc(C[NH+](C)C)c1O ZINC001139259193 1035032075 /nfs/dbraw/zinc/03/20/75/1035032075.db2.gz MILNVHPCZINVEU-UHFFFAOYSA-N 2 3 361.530 2.770 20 10 FFCDHP [O-]c1cc(N2CC[NH2+]CC2)ccc1C[N@H+](C[C@@H]1CCC[NH2+]C1)C1CCCC1 ZINC001236375564 1038062502 /nfs/dbraw/zinc/06/25/02/1038062502.db2.gz KYCNZSGLUNBFPF-GOSISDBHSA-N 2 3 372.557 2.546 20 10 FFCDHP [O-]c1cc(N2CC[NH2+]CC2)ccc1C[N@@H+](C[C@@H]1CCC[NH2+]C1)C1CCCC1 ZINC001236375564 1038062522 /nfs/dbraw/zinc/06/25/22/1038062522.db2.gz KYCNZSGLUNBFPF-GOSISDBHSA-N 2 3 372.557 2.546 20 10 FFCDHP N[C@@H]1CCCCC[C@@H]1[NH2+]Cc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000817918329 1007809965 /nfs/dbraw/zinc/80/99/65/1007809965.db2.gz YRSHSKREEJTCKF-YADHBBJMSA-N 2 3 356.558 2.968 20 10 FFCDHP c1cc(N2CC[NH2+]CC2)ccc1C[N@@H+](C[C@H]1CCCNC1)C1CCCC1 ZINC001236374569 1038059644 /nfs/dbraw/zinc/05/96/44/1038059644.db2.gz FDWHFLRVBGVRIQ-FQEVSTJZSA-N 2 3 356.558 2.840 20 10 FFCDHP c1cc(N2CC[NH2+]CC2)ccc1C[N@H+](C[C@H]1CCCNC1)C1CCCC1 ZINC001236374569 1038059657 /nfs/dbraw/zinc/05/96/57/1038059657.db2.gz FDWHFLRVBGVRIQ-FQEVSTJZSA-N 2 3 356.558 2.840 20 10 FFCDHP C[C@H]1CC[NH2+]CC[C@@H]1NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000817917583 1007808334 /nfs/dbraw/zinc/80/83/34/1007808334.db2.gz SEJPHCXGRIWFBA-AVRDEDQJSA-N 2 3 356.558 2.696 20 10 FFCDHP CC[NH+]1CCN(c2ccc(CN3CCC[C@]4(CCC[NH2+]4)CC3)cc2)CC1 ZINC001235043767 1037324744 /nfs/dbraw/zinc/32/47/44/1037324744.db2.gz HDTWUVOOADUCQG-JOCHJYFZSA-N 2 3 356.558 2.937 20 10 FFCDHP CC[NH+]1CCC(NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CC1 ZINC000775420939 1007848331 /nfs/dbraw/zinc/84/83/31/1007848331.db2.gz HARMBUXSOREHRB-UHFFFAOYSA-N 2 3 356.558 2.793 20 10 FFCDHP CCN1CCN(c2ccc(C[N@@H+]3CCC[C@]34CCC[NH2+]CC4)cc2)CC1 ZINC001222314085 1032887297 /nfs/dbraw/zinc/88/72/97/1032887297.db2.gz BXHGMCQMWCXYDA-QFIPXVFZSA-N 2 3 356.558 2.937 20 10 FFCDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@]34CCC[NH2+]CC4)cc2)CC1 ZINC001222314085 1032887317 /nfs/dbraw/zinc/88/73/17/1032887317.db2.gz BXHGMCQMWCXYDA-QFIPXVFZSA-N 2 3 356.558 2.937 20 10 FFCDHP CCN1CCN(c2ccc(C[NH+]3CCC4(CCC[NH2+]C4)CC3)cc2)CC1 ZINC001222452570 1032983246 /nfs/dbraw/zinc/98/32/46/1032983246.db2.gz HDFOMNCSZKCHLS-UHFFFAOYSA-N 2 3 356.558 2.794 20 10 FFCDHP CC(C)C[N@H+](Cc1ccc(N2CC[NH2+]CC2)cc1[O-])[C@H]1CC[C@H]([NH3+])CC1 ZINC001236551031 1038126490 /nfs/dbraw/zinc/12/64/90/1038126490.db2.gz JRFILCVVLSBDRY-WGSAOQKQSA-N 2 3 360.546 2.530 20 10 FFCDHP CC(C)C[N@@H+](Cc1ccc(N2CC[NH2+]CC2)cc1[O-])[C@H]1CC[C@H]([NH3+])CC1 ZINC001236551031 1038126499 /nfs/dbraw/zinc/12/64/99/1038126499.db2.gz JRFILCVVLSBDRY-WGSAOQKQSA-N 2 3 360.546 2.530 20 10 FFCDHP CCN1CCN(c2ccc(C[N@@H+]3CCC4(C3)CC[NH+](C)CC4)cc2)CC1 ZINC001140306026 1035427564 /nfs/dbraw/zinc/42/75/64/1035427564.db2.gz LBBMMTXTMXJSLT-UHFFFAOYSA-N 2 3 356.558 2.746 20 10 FFCDHP CCN1CCN(c2ccc(C[N@H+]3CCC4(C3)CC[NH+](C)CC4)cc2)CC1 ZINC001140306026 1035427566 /nfs/dbraw/zinc/42/75/66/1035427566.db2.gz LBBMMTXTMXJSLT-UHFFFAOYSA-N 2 3 356.558 2.746 20 10 FFCDHP N[C@H]1CCCCC[C@@H]1[NH2+]Cc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000817918327 1007810347 /nfs/dbraw/zinc/81/03/47/1007810347.db2.gz YRSHSKREEJTCKF-VXKWHMMOSA-N 2 3 356.558 2.968 20 10 FFCDHP CC[NH+]1CCN(c2ccc(CN3CCC[C@@]4(CCC[NH2+]4)CC3)cc2)CC1 ZINC001235043773 1037324396 /nfs/dbraw/zinc/32/43/96/1037324396.db2.gz HDTWUVOOADUCQG-QFIPXVFZSA-N 2 3 356.558 2.937 20 10 FFCDHP C[N@@H+]1CCC[C@H]1C[C@H]1CCCCN1Cc1ccc(N2CC[NH2+]CC2)cc1 ZINC001235971777 1037869940 /nfs/dbraw/zinc/86/99/40/1037869940.db2.gz AGVQUZOCEWTKBY-FCHUYYIVSA-N 2 3 356.558 2.935 20 10 FFCDHP C[N@H+]1CCC[C@H]1C[C@H]1CCCCN1Cc1ccc(N2CC[NH2+]CC2)cc1 ZINC001235971777 1037869956 /nfs/dbraw/zinc/86/99/56/1037869956.db2.gz AGVQUZOCEWTKBY-FCHUYYIVSA-N 2 3 356.558 2.935 20 10 FFCDHP c1cc(N2CC[NH2+]CC2)ccc1CN1CCCC[C@@]2(CCCC[NH2+]C2)C1 ZINC001222167810 1032799889 /nfs/dbraw/zinc/79/98/89/1032799889.db2.gz RUZSKRXHGMSXNU-JOCHJYFZSA-N 2 3 356.558 2.842 20 10 FFCDHP C[C@@H]1CC[NH2+]CC[C@H]1NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000817917587 1007808888 /nfs/dbraw/zinc/80/88/88/1007808888.db2.gz SEJPHCXGRIWFBA-XMSQKQJNSA-N 2 3 356.558 2.696 20 10 FFCDHP C[C@H]1C[C@H](NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CC[N@@H+]1C ZINC000773145602 1009668006 /nfs/dbraw/zinc/66/80/06/1009668006.db2.gz KELGADJYXUYIDH-GHTZIAJQSA-N 2 3 356.558 2.791 20 10 FFCDHP C[C@H]1C[C@H](NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CC[N@H+]1C ZINC000773145602 1009668014 /nfs/dbraw/zinc/66/80/14/1009668014.db2.gz KELGADJYXUYIDH-GHTZIAJQSA-N 2 3 356.558 2.791 20 10 FFCDHP [NH3+][C@H]1CC[C@H]([N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2[O-])CC2CCC2)CC1 ZINC001236541749 1038125149 /nfs/dbraw/zinc/12/51/49/1038125149.db2.gz SRRCOCCBOISQPF-MXVIHJGJSA-N 2 3 372.557 2.674 20 10 FFCDHP [NH3+][C@H]1CC[C@H]([N@H+](Cc2ccc(N3CC[NH2+]CC3)cc2[O-])CC2CCC2)CC1 ZINC001236541749 1038125156 /nfs/dbraw/zinc/12/51/56/1038125156.db2.gz SRRCOCCBOISQPF-MXVIHJGJSA-N 2 3 372.557 2.674 20 10 FFCDHP C[N@@H+]1CCC[C@H]1C[C@@H]1CCCCN1Cc1ccc(N2CC[NH2+]CC2)cc1 ZINC001235971778 1037869133 /nfs/dbraw/zinc/86/91/33/1037869133.db2.gz AGVQUZOCEWTKBY-VXKWHMMOSA-N 2 3 356.558 2.935 20 10 FFCDHP C[N@H+]1CCC[C@H]1C[C@@H]1CCCCN1Cc1ccc(N2CC[NH2+]CC2)cc1 ZINC001235971778 1037869137 /nfs/dbraw/zinc/86/91/37/1037869137.db2.gz AGVQUZOCEWTKBY-VXKWHMMOSA-N 2 3 356.558 2.935 20 10 FFCDHP