smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)C[NH+]1CCC(Nc2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000506050937 1069040549 /nfs/dbraw/zinc/04/05/49/1069040549.db2.gz GJJNBESMMUCWEP-UHFFFAOYSA-N 2 1 456.569 0.447 20 5 JCBDMP C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000506856182 1069367264 /nfs/dbraw/zinc/36/72/64/1069367264.db2.gz LGRKRCBUCPZQTB-UHFFFAOYSA-N 2 1 496.634 0.959 20 5 JCBDMP C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCC[N@H+](CC(=O)N3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000506856182 1069367253 /nfs/dbraw/zinc/36/72/53/1069367253.db2.gz LGRKRCBUCPZQTB-UHFFFAOYSA-N 2 1 496.634 0.959 20 5 JCBDMP C[NH+]1CCN(c2cc[nH+]cc2NC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000516624220 1069006641 /nfs/dbraw/zinc/00/66/41/1069006641.db2.gz MDTKJIBBFDTRQQ-UHFFFAOYSA-N 2 1 463.520 0.830 20 5 JCBDMP C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)c([N+](=O)[O-])c1 ZINC000603857957 1067711933 /nfs/dbraw/zinc/71/19/33/1067711933.db2.gz QNADBBYUOIYXAF-UHFFFAOYSA-N 2 1 496.634 0.815 20 5 JCBDMP O=C(NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@@H]2C[NH+]3CCC[C@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854147 1069696603 /nfs/dbraw/zinc/69/66/03/1069696603.db2.gz ZMSBFSRYUULJIV-IYWMVGAKSA-N 2 1 487.557 0.781 20 5 JCBDMP O=C(NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@@H]2C[NH+]3CCC[C@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854147 1069696601 /nfs/dbraw/zinc/69/66/01/1069696601.db2.gz ZMSBFSRYUULJIV-IYWMVGAKSA-N 2 1 487.557 0.781 20 5 JCBDMP O=C(NC[C@@H]1C[NH+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@@H]2C[N@H+]3CCC[C@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854147 1069696598 /nfs/dbraw/zinc/69/65/98/1069696598.db2.gz ZMSBFSRYUULJIV-IYWMVGAKSA-N 2 1 487.557 0.781 20 5 JCBDMP O=C(NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@@H]2C[NH+]3CCC[C@@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854148 1069696940 /nfs/dbraw/zinc/69/69/40/1069696940.db2.gz ZMSBFSRYUULJIV-UAFMIMERSA-N 2 1 487.557 0.781 20 5 JCBDMP O=C(NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@@H]2C[NH+]3CCC[C@@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854148 1069696932 /nfs/dbraw/zinc/69/69/32/1069696932.db2.gz ZMSBFSRYUULJIV-UAFMIMERSA-N 2 1 487.557 0.781 20 5 JCBDMP O=C(NC[C@@H]1C[NH+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@@H]2C[N@H+]3CCC[C@@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854148 1069696917 /nfs/dbraw/zinc/69/69/17/1069696917.db2.gz ZMSBFSRYUULJIV-UAFMIMERSA-N 2 1 487.557 0.781 20 5 JCBDMP O=C(NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@H]2C[NH+]3CCC[C@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854149 1069696680 /nfs/dbraw/zinc/69/66/80/1069696680.db2.gz ZMSBFSRYUULJIV-WCIQWLHISA-N 2 1 487.557 0.781 20 5 JCBDMP O=C(NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@H]2C[NH+]3CCC[C@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854149 1069696671 /nfs/dbraw/zinc/69/66/71/1069696671.db2.gz ZMSBFSRYUULJIV-WCIQWLHISA-N 2 1 487.557 0.781 20 5 JCBDMP O=C(NC[C@@H]1C[NH+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@H]2C[N@H+]3CCC[C@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854149 1069696660 /nfs/dbraw/zinc/69/66/60/1069696660.db2.gz ZMSBFSRYUULJIV-WCIQWLHISA-N 2 1 487.557 0.781 20 5 JCBDMP O=C(NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@H]2C[NH+]3CCC[C@@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854150 1069696562 /nfs/dbraw/zinc/69/65/62/1069696562.db2.gz ZMSBFSRYUULJIV-WTGUMLROSA-N 2 1 487.557 0.781 20 5 JCBDMP O=C(NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@H]2C[NH+]3CCC[C@@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854150 1069696553 /nfs/dbraw/zinc/69/65/53/1069696553.db2.gz ZMSBFSRYUULJIV-WTGUMLROSA-N 2 1 487.557 0.781 20 5 JCBDMP O=C(NC[C@@H]1C[NH+]2CCC[C@@H]2CO1)c1ccc(C(=O)NC[C@H]2C[N@H+]3CCC[C@@H]3CO2)c([N+](=O)[O-])c1 ZINC000727854150 1069696544 /nfs/dbraw/zinc/69/65/44/1069696544.db2.gz ZMSBFSRYUULJIV-WTGUMLROSA-N 2 1 487.557 0.781 20 5 JCBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164746976 720816802 /nfs/dbraw/zinc/81/68/02/720816802.db2.gz ZSMHAJAMVVDZHH-CEXWTWQISA-N 2 1 468.566 0.765 20 5 JCBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164746984 720816890 /nfs/dbraw/zinc/81/68/90/720816890.db2.gz ZSMHAJAMVVDZHH-GBESFXJTSA-N 2 1 468.566 0.765 20 5 JCBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164746991 720816665 /nfs/dbraw/zinc/81/66/65/720816665.db2.gz ZSMHAJAMVVDZHH-GUDVDZBRSA-N 2 1 468.566 0.765 20 5 JCBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164746996 720816615 /nfs/dbraw/zinc/81/66/15/720816615.db2.gz ZSMHAJAMVVDZHH-IPMKNSEASA-N 2 1 468.566 0.765 20 5 JCBDMP CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CCC2 ZINC001164811802 720214531 /nfs/dbraw/zinc/21/45/31/720214531.db2.gz KEGVNWDSQFPBRO-UHFFFAOYSA-N 2 1 457.539 0.602 20 5 JCBDMP C[NH+]1CCN(C[C@@H]2CCC[C@@]3(CCN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C3)O2)CC1 ZINC001164892300 721391653 /nfs/dbraw/zinc/39/16/53/721391653.db2.gz SSZPSBGAYUEUMB-AVRDEDQJSA-N 2 1 460.583 0.560 20 5 JCBDMP C[NH+]1CCN(C[C@H]2CCC[C@@]3(CCN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C3)O2)CC1 ZINC001164892303 721391860 /nfs/dbraw/zinc/39/18/60/721391860.db2.gz SSZPSBGAYUEUMB-GCJKJVERSA-N 2 1 460.583 0.560 20 5 JCBDMP C[NH+]1CCN(C[C@@H]2CCC[C@]3(CCN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C3)O2)CC1 ZINC001164892307 721391821 /nfs/dbraw/zinc/39/18/21/721391821.db2.gz SSZPSBGAYUEUMB-PGRDOPGGSA-N 2 1 460.583 0.560 20 5 JCBDMP C[NH+]1CCN(C[C@H]2CCC[C@]3(CCN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])C3)O2)CC1 ZINC001164892308 721391553 /nfs/dbraw/zinc/39/15/53/721391553.db2.gz SSZPSBGAYUEUMB-XMSQKQJNSA-N 2 1 460.583 0.560 20 5 JCBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2C[N@@H+](Cc3cccnc3)CCO[C@H]2C1 ZINC001164986361 722105374 /nfs/dbraw/zinc/10/53/74/722105374.db2.gz YXDUPDNMOJJITI-MOPGFXCFSA-N 2 1 454.535 0.917 20 5 JCBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@H]2C[N@@H+](Cc3cccnc3)CCO[C@H]2C1 ZINC001164986366 722105397 /nfs/dbraw/zinc/10/53/97/722105397.db2.gz YXDUPDNMOJJITI-OALUTQOASA-N 2 1 454.535 0.917 20 5 JCBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@H]2C[N@@H+](Cc3cccnc3)CCO[C@@H]2C1 ZINC001164986371 722105271 /nfs/dbraw/zinc/10/52/71/722105271.db2.gz YXDUPDNMOJJITI-RBUKOAKNSA-N 2 1 454.535 0.917 20 5 JCBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CC[C@@H]2C[N@@H+](Cc3cccnc3)CCO[C@@H]2C1 ZINC001164986373 722105215 /nfs/dbraw/zinc/10/52/15/722105215.db2.gz YXDUPDNMOJJITI-RTBURBONSA-N 2 1 454.535 0.917 20 5 JCBDMP COC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])NC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173691686 1068286904 /nfs/dbraw/zinc/28/69/04/1068286904.db2.gz ODRULGMIKUNJSE-AWEZNQCLSA-N 2 1 456.525 0.142 20 5 JCBDMP C[NH+](C)CCN1CC[N@H+](C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CCC1=O ZINC001173699116 1068289165 /nfs/dbraw/zinc/28/91/65/1068289165.db2.gz BWFNBRDWZNJDBI-UHFFFAOYSA-N 2 1 453.565 0.844 20 5 JCBDMP C[NH+](C)CCN1CC[N@@H+](C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CCC1=O ZINC001173699116 1068289156 /nfs/dbraw/zinc/28/91/56/1068289156.db2.gz BWFNBRDWZNJDBI-UHFFFAOYSA-N 2 1 453.565 0.844 20 5 JCBDMP