smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[N@H+]1CCCC[C@H]1c1ccc(N2CCC3(CC([NH+](C)Cc4ccncc4)C3)CC2)nc1 ZINC001164795247 721503072 /nfs/dbraw/zinc/50/30/72/721503072.db2.gz INMRFKAEPSBYFW-SANMLTNESA-N 2 1 447.671 5.295 20 0 IKADMP CCC[NH+]1CCCC[C@H]1c1ccc(N2CCC3(CC([N@H+](C)Cc4ccncc4)C3)CC2)nc1 ZINC001164795247 721503077 /nfs/dbraw/zinc/50/30/77/721503077.db2.gz INMRFKAEPSBYFW-SANMLTNESA-N 2 1 447.671 5.295 20 0 IKADMP CCC[NH+]1CCCC[C@H]1c1ccc(N2CCC3(CC([N@@H+](C)Cc4ccncc4)C3)CC2)nc1 ZINC001164795247 721503080 /nfs/dbraw/zinc/50/30/80/721503080.db2.gz INMRFKAEPSBYFW-SANMLTNESA-N 2 1 447.671 5.295 20 0 IKADMP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@@H]([NH+](C)Cc4ccccn4)[C@H]3C2)nc1 ZINC001165021558 721829554 /nfs/dbraw/zinc/82/95/54/721829554.db2.gz GAPYXRZXOCGWAZ-ALLMYJPZSA-N 2 1 447.671 5.151 20 0 IKADMP CCC[NH+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@@H]([N@H+](C)Cc4ccccn4)[C@H]3C2)nc1 ZINC001165021558 721829556 /nfs/dbraw/zinc/82/95/56/721829556.db2.gz GAPYXRZXOCGWAZ-ALLMYJPZSA-N 2 1 447.671 5.151 20 0 IKADMP CCC[NH+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@@H]([N@@H+](C)Cc4ccccn4)[C@H]3C2)nc1 ZINC001165021558 721829558 /nfs/dbraw/zinc/82/95/58/721829558.db2.gz GAPYXRZXOCGWAZ-ALLMYJPZSA-N 2 1 447.671 5.151 20 0 IKADMP C[NH+](C)CC1CCN(c2nc(C[NH+]3CCCCC3)nc3scc(-c4ccccc4)c32)CC1 ZINC001165044492 721948800 /nfs/dbraw/zinc/94/88/00/721948800.db2.gz BTPXIQXPPUJMGI-UHFFFAOYSA-N 2 1 449.668 5.122 20 0 IKADMP [NH3+]C1CC2(C1)CCN(c1nc(C[NH+]3CCCCC3)nc3scc(-c4ccccc4)c31)CC2 ZINC001164387212 718802190 /nfs/dbraw/zinc/80/21/90/718802190.db2.gz IZXYDPXDGCFKNK-UHFFFAOYSA-N 2 1 447.652 5.052 20 0 IKADMP Cc1nc(C[N@H+]2CCCC23CCN(c2[nH+]c(N4CCCC4)cc4ccccc42)CC3)cs1 ZINC001164692184 719814339 /nfs/dbraw/zinc/81/43/39/719814339.db2.gz NFIKTNDIFZJRAH-UHFFFAOYSA-N 2 1 447.652 5.235 20 0 IKADMP CC[N@H+]1CCCC[C@H]1c1ccc(N2CCC3(CCC[NH+]3Cc3csc(C)n3)CC2)nc1 ZINC001164704540 719815697 /nfs/dbraw/zinc/81/56/97/719815697.db2.gz ZHMUHTZYFCBTSO-QHCPKHFHSA-N 2 1 439.673 5.028 20 0 IKADMP CC[NH+]1CCCC[C@H]1c1ccc(N2CCC3(CCC[N@@H+]3Cc3csc(C)n3)CC2)nc1 ZINC001164704540 719815699 /nfs/dbraw/zinc/81/56/99/719815699.db2.gz ZHMUHTZYFCBTSO-QHCPKHFHSA-N 2 1 439.673 5.028 20 0 IKADMP CC[NH+]1CCCC[C@H]1c1ccc(N2CCC3(CCC[N@H+]3Cc3csc(C)n3)CC2)nc1 ZINC001164704540 719815700 /nfs/dbraw/zinc/81/57/00/719815700.db2.gz ZHMUHTZYFCBTSO-QHCPKHFHSA-N 2 1 439.673 5.028 20 0 IKADMP CC[N@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CCC[NH+]3Cc3csc(C)n3)CC2)nc1 ZINC001164704538 719816054 /nfs/dbraw/zinc/81/60/54/719816054.db2.gz ZHMUHTZYFCBTSO-HSZRJFAPSA-N 2 1 439.673 5.028 20 0 IKADMP CC[NH+]1CCCC[C@@H]1c1ccc(N2CCC3(CCC[N@@H+]3Cc3csc(C)n3)CC2)nc1 ZINC001164704538 719816055 /nfs/dbraw/zinc/81/60/55/719816055.db2.gz ZHMUHTZYFCBTSO-HSZRJFAPSA-N 2 1 439.673 5.028 20 0 IKADMP CC[NH+]1CCCC[C@@H]1c1ccc(N2CCC3(CCC[N@H+]3Cc3csc(C)n3)CC2)nc1 ZINC001164704538 719816061 /nfs/dbraw/zinc/81/60/61/719816061.db2.gz ZHMUHTZYFCBTSO-HSZRJFAPSA-N 2 1 439.673 5.028 20 0 IKADMP C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(c1[nH+]c(N3CCCC3)cc3ccccc31)CC2 ZINC001164795350 721501720 /nfs/dbraw/zinc/50/17/20/721501720.db2.gz FTWCCIGDMXFEHZ-UHFFFAOYSA-N 2 1 441.623 5.111 20 0 IKADMP COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(C)c3ccc(C)c(C)c3[nH+]1)CC2 ZINC001164712137 720145584 /nfs/dbraw/zinc/14/55/84/720145584.db2.gz KNTGAQXCGABJGW-XMMPIXPASA-N 2 1 444.623 5.063 20 0 IKADMP COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(C)c3ccc(C)c(C)c3[nH+]1)CC2 ZINC001164712137 720145589 /nfs/dbraw/zinc/14/55/89/720145589.db2.gz KNTGAQXCGABJGW-XMMPIXPASA-N 2 1 444.623 5.063 20 0 IKADMP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CC([NH+](C)Cc4ccncc4)C3)CC2)nc1 ZINC001164795246 721502880 /nfs/dbraw/zinc/50/28/80/721502880.db2.gz INMRFKAEPSBYFW-AREMUKBSSA-N 2 1 447.671 5.295 20 0 IKADMP CCC[NH+]1CCCC[C@@H]1c1ccc(N2CCC3(CC([N@H+](C)Cc4ccncc4)C3)CC2)nc1 ZINC001164795246 721502883 /nfs/dbraw/zinc/50/28/83/721502883.db2.gz INMRFKAEPSBYFW-AREMUKBSSA-N 2 1 447.671 5.295 20 0 IKADMP CCC[NH+]1CCCC[C@@H]1c1ccc(N2CCC3(CC([N@@H+](C)Cc4ccncc4)C3)CC2)nc1 ZINC001164795246 721502885 /nfs/dbraw/zinc/50/28/85/721502885.db2.gz INMRFKAEPSBYFW-AREMUKBSSA-N 2 1 447.671 5.295 20 0 IKADMP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@H]([NH+](C)Cc4ccccn4)[C@H]3C2)nc1 ZINC001165021598 721829798 /nfs/dbraw/zinc/82/97/98/721829798.db2.gz GAPYXRZXOCGWAZ-HDLKCZAISA-N 2 1 447.671 5.151 20 0 IKADMP CCC[NH+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@H]([N@H+](C)Cc4ccccn4)[C@H]3C2)nc1 ZINC001165021598 721829800 /nfs/dbraw/zinc/82/98/00/721829800.db2.gz GAPYXRZXOCGWAZ-HDLKCZAISA-N 2 1 447.671 5.151 20 0 IKADMP CCC[NH+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@H]([N@@H+](C)Cc4ccccn4)[C@H]3C2)nc1 ZINC001165021598 721829801 /nfs/dbraw/zinc/82/98/01/721829801.db2.gz GAPYXRZXOCGWAZ-HDLKCZAISA-N 2 1 447.671 5.151 20 0 IKADMP CCC[N@H+]1CCCC[C@H]1c1ccc(N2CC(c3[nH+]cn4cc(-c5ccoc5)ccc34)C2)nc1 ZINC001165014193 721768425 /nfs/dbraw/zinc/76/84/25/721768425.db2.gz DZLMWZVVJVTJJG-DEOSSOPVSA-N 2 1 441.579 5.530 20 0 IKADMP COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(C)c3ccc(C)c(C)c3[nH+]1)CC2 ZINC001164712126 720144485 /nfs/dbraw/zinc/14/44/85/720144485.db2.gz KNTGAQXCGABJGW-DEOSSOPVSA-N 2 1 444.623 5.063 20 0 IKADMP COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(C)c3ccc(C)c(C)c3[nH+]1)CC2 ZINC001164712126 720144507 /nfs/dbraw/zinc/14/45/07/720144507.db2.gz KNTGAQXCGABJGW-DEOSSOPVSA-N 2 1 444.623 5.063 20 0 IKADMP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CC(c3[nH+]cn4cc(-c5ccoc5)ccc34)C2)nc1 ZINC001165014199 721768479 /nfs/dbraw/zinc/76/84/79/721768479.db2.gz DZLMWZVVJVTJJG-XMMPIXPASA-N 2 1 441.579 5.530 20 0 IKADMP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@@H]([NH+](C)Cc4ccccn4)[C@@H]3C2)nc1 ZINC001165021596 721829711 /nfs/dbraw/zinc/82/97/11/721829711.db2.gz GAPYXRZXOCGWAZ-FIGDICHHSA-N 2 1 447.671 5.151 20 0 IKADMP CCC[NH+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@@H]([N@H+](C)Cc4ccccn4)[C@@H]3C2)nc1 ZINC001165021596 721829714 /nfs/dbraw/zinc/82/97/14/721829714.db2.gz GAPYXRZXOCGWAZ-FIGDICHHSA-N 2 1 447.671 5.151 20 0 IKADMP CCC[NH+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@@H]([N@@H+](C)Cc4ccccn4)[C@@H]3C2)nc1 ZINC001165021596 721829715 /nfs/dbraw/zinc/82/97/15/721829715.db2.gz GAPYXRZXOCGWAZ-FIGDICHHSA-N 2 1 447.671 5.151 20 0 IKADMP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@H]([NH+](C)Cc4ccccn4)[C@@H]3C2)nc1 ZINC001165021594 721829608 /nfs/dbraw/zinc/82/96/08/721829608.db2.gz GAPYXRZXOCGWAZ-CRJMXQGDSA-N 2 1 447.671 5.151 20 0 IKADMP CCC[NH+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@H]([N@H+](C)Cc4ccccn4)[C@@H]3C2)nc1 ZINC001165021594 721829610 /nfs/dbraw/zinc/82/96/10/721829610.db2.gz GAPYXRZXOCGWAZ-CRJMXQGDSA-N 2 1 447.671 5.151 20 0 IKADMP CCC[NH+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@H]([N@@H+](C)Cc4ccccn4)[C@@H]3C2)nc1 ZINC001165021594 721829612 /nfs/dbraw/zinc/82/96/12/721829612.db2.gz GAPYXRZXOCGWAZ-CRJMXQGDSA-N 2 1 447.671 5.151 20 0 IKADMP