smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)cc1 ZINC000026851462 561827280 /nfs/dbraw/zinc/82/72/80/561827280.db2.gz WXQJKEOBFGSFNV-UHFFFAOYSA-N 2 2 535.630 4.825 1 10 KJCFLP O=C(c1cccc2c(NCC[NH2+]CC[NH2+]CCNc3c4ccccc4[nH+]c4c(C(=O)N5CCOCC5)cccc34)c3ccccc3[nH+]c12)N1CCOCC1 ZINC000027653925 561877076 /nfs/dbraw/zinc/87/70/76/561877076.db2.gz KIYKEGALJIPYNQ-UHFFFAOYSA-N 4 2 726.882 4.737 1 10 KJCFLP CN1c2ccc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@H]4[C@@H](C=C3)N(C)c3[nH+]cccc3N4C)nc2N(C)c2cccnc21 ZINC000028101197 561901662 /nfs/dbraw/zinc/90/16/62/561901662.db2.gz OJXKJZFCZSYRAT-AKGWNBJDSA-N 3 2 580.785 4.642 1 10 KJCFLP CN1c2ccc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@H]4[C@H](C=C3)N(C)c3[nH+]cccc3N4C)nc2N(C)c2cccnc21 ZINC000028101200 561901705 /nfs/dbraw/zinc/90/17/05/561901705.db2.gz OJXKJZFCZSYRAT-GMCHKSTQSA-N 3 2 580.785 4.642 1 10 KJCFLP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@H]4[C@@H](C=C3)N(C)c3ccc[nH+]c3N4C)ccc21 ZINC000028114683 561903481 /nfs/dbraw/zinc/90/34/81/561903481.db2.gz CDAJXILITMUZNO-AKGWNBJDSA-N 3 2 580.785 4.642 1 10 KJCFLP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@H]4[C@H](C=C3)N(C)c3ccc[nH+]c3N4C)ccc21 ZINC000028114689 561903458 /nfs/dbraw/zinc/90/34/58/561903458.db2.gz CDAJXILITMUZNO-GMCHKSTQSA-N 3 2 580.785 4.642 1 10 KJCFLP CC[NH+](CC)CCn1nc2c3c1ccc(NCC[NH+]1CCN(C(=O)OCc4ccccc4)CC1)c3C(=O)c1ccccc1-2 ZINC000028757358 561956814 /nfs/dbraw/zinc/95/68/14/561956814.db2.gz PHFFOCYIVSVYSF-UHFFFAOYSA-N 2 2 580.733 4.956 1 10 KJCFLP CN1c2ccc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@@H]4[C@@H](C=C3)N(C)c3[nH+]cccc3N4C)nc2N(C)c2cccnc21 ZINC000038152865 562067443 /nfs/dbraw/zinc/06/74/43/562067443.db2.gz OJXKJZFCZSYRAT-NSJVFKKDSA-N 3 2 580.785 4.642 1 10 KJCFLP CN1c2ccc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@@H]4[C@H](C=C3)N(C)c3[nH+]cccc3N4C)nc2N(C)c2cccnc21 ZINC000038152869 562067386 /nfs/dbraw/zinc/06/73/86/562067386.db2.gz OJXKJZFCZSYRAT-IUDBTDONSA-N 3 2 580.785 4.642 1 10 KJCFLP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@@H]4[C@@H](C=C3)N(C)c3ccc[nH+]c3N4C)ccc21 ZINC000038152878 562067477 /nfs/dbraw/zinc/06/74/77/562067477.db2.gz CDAJXILITMUZNO-NSJVFKKDSA-N 3 2 580.785 4.642 1 10 KJCFLP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@@H]4[C@H](C=C3)N(C)c3ccc[nH+]c3N4C)ccc21 ZINC000038152881 562067422 /nfs/dbraw/zinc/06/74/22/562067422.db2.gz CDAJXILITMUZNO-IUDBTDONSA-N 3 2 580.785 4.642 1 10 KJCFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@H+]3CCC[C@H](CCl)C3)ccc(NCC[NH+]3CCC[C@H](CCl)C3)c21 ZINC000043543894 562649507 /nfs/dbraw/zinc/64/95/07/562649507.db2.gz CRZUFJDCSXUOTP-WOJBJXKFSA-N 2 2 589.564 4.599 1 10 KJCFLP O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@@H+]3CCC[C@H](CCl)C3)ccc(NCC[NH+]3CCC[C@H](CCl)C3)c21 ZINC000043543894 562649506 /nfs/dbraw/zinc/64/95/06/562649506.db2.gz CRZUFJDCSXUOTP-WOJBJXKFSA-N 2 2 589.564 4.599 1 10 KJCFLP CC[N@@H+](CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000071332347 562719385 /nfs/dbraw/zinc/71/93/85/562719385.db2.gz QPNCKJILPKFHFA-UHFFFAOYSA-N 2 2 596.065 4.693 1 10 KJCFLP CC[N@H+](CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000071332347 562719384 /nfs/dbraw/zinc/71/93/84/562719384.db2.gz QPNCKJILPKFHFA-UHFFFAOYSA-N 2 2 596.065 4.693 1 10 KJCFLP CCC[NH+](CCC)CC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)C[NH+](CCC)CCC)cccc1C2=O ZINC000073280212 562737413 /nfs/dbraw/zinc/73/74/13/562737413.db2.gz MFBOAJCPWFEDRH-UHFFFAOYSA-N 2 2 520.674 4.583 1 10 KJCFLP Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)NCC[NH+](C)C)cccc34)cc2)n1 ZINC000073352564 562738288 /nfs/dbraw/zinc/73/82/88/562738288.db2.gz OVLGKUCOUVDMIU-UHFFFAOYSA-N 2 2 569.691 4.631 1 10 KJCFLP Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)NCC[NH+](C)C)cccc34)cc2)no1 ZINC000073370464 562738381 /nfs/dbraw/zinc/73/83/81/562738381.db2.gz MEPBXVRLHNVDKZ-UHFFFAOYSA-N 2 2 544.637 4.520 1 10 KJCFLP Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)N5CC[NH+](CCO)CC5)ccc(Cl)c34)cc2)n1 ZINC000082182150 562742092 /nfs/dbraw/zinc/74/20/92/562742092.db2.gz RHAHACUXSCTWKK-UHFFFAOYSA-N 2 2 646.173 4.743 1 10 KJCFLP CC[NH2+][C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1cc[nH+]c3c1CC[C@H]([NH2+]C)N3)C(=O)c1ccccc1C2=O ZINC000085592586 565147973 /nfs/dbraw/zinc/14/79/73/565147973.db2.gz WMZDDQICALEWBP-OICLUHGOSA-N 3 2 680.846 4.638 1 10 biogenic,in-vitro KJCFLP CC[NH2+][C@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1cc[nH+]c3c1CC[C@H]([NH2+]C)N3)C(=O)c1ccccc1C2=O ZINC000085592591 565147861 /nfs/dbraw/zinc/14/78/61/565147861.db2.gz HORUMIIFZYRYGR-RTFXVTHWSA-N 3 2 682.862 4.717 1 10 biogenic,in-vitro KJCFLP C[NH+](C)CCNC(=O)c1cccc2c(NCCN3CC[NH+](CCNc4c5ccccc5[nH+]c5c(C(=O)NCC[NH+](C)C)cccc45)CC3)c3ccccc3[nH+]c12 ZINC000095535659 562753748 /nfs/dbraw/zinc/75/37/48/562753748.db2.gz NABPVYFXMQQNLF-UHFFFAOYSA-N 5 2 754.984 4.814 1 10 KJCFLP C[NH+](C)CCCNc1ccc(NCCC[NH+](C)CCCNc2ccc(NCCC[NH+](C)C)c3c2C(=O)c2cnccc2C3=O)c2c1C(=O)c1ccncc1C2=O ZINC000095608079 562783316 /nfs/dbraw/zinc/78/33/16/562783316.db2.gz FYLTVUPFIMCCJU-UHFFFAOYSA-N 3 2 759.956 4.991 1 10 KJCFLP C[NH+](C)CCCNc1ccc(NCCC[NH+](C)CCCNc2ccc(NCCC[NH+](C)C)c3c2C(=O)c2ccncc2C3=O)c2c1C(=O)c1cnccc1C2=O ZINC000095608142 562783380 /nfs/dbraw/zinc/78/33/80/562783380.db2.gz DQOOBTZSPYLMPN-UHFFFAOYSA-N 3 2 759.956 4.991 1 10 KJCFLP