smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(C(=O)C2(NS(=O)(=O)c3ccc4c(Cl)cnc(NC(N)=[NH2+])c4c3)CCCC2)CC1 ZINC000014960862 563008377 /nfs/dbraw/zinc/00/83/77/563008377.db2.gz KHAPOCZPLRRWRN-UHFFFAOYSA-N 2 2 494.021 1.158 1 30 JDEFLP COc1ccc(OC)c2c1[C@H](CN=NC1=[NH+]CCN1)c1ccccc1[C@@H]2CN=NC1=[NH+]CCN1 ZINC000027564259 563047114 /nfs/dbraw/zinc/04/71/14/563047114.db2.gz XZZHEYJFCMVOOO-VCXWGPGHSA-N 2 2 460.542 1.350 1 30 JDEFLP Cn1c[nH+]cc1CN1C[C@@H](N(CC[NH3+])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815001 563079238 /nfs/dbraw/zinc/07/92/38/563079238.db2.gz QRCFYJKEZYIYPE-IBGZPJMESA-N 2 2 451.556 1.268 1 30 JDEFLP Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)CC2CC[NH2+]CC2)c1 ZINC000035049851 563118526 /nfs/dbraw/zinc/11/85/26/563118526.db2.gz NXCWPHPXOMRVTB-UHFFFAOYSA-N 2 2 496.641 1.722 1 30 JDEFLP C[NH+]1CCN(C[C@@H](/C=C/c2ccccc2)[NH+]2CCN(c3ncc(C(=O)NO)cn3)CC2)CC1 ZINC000045348338 563191411 /nfs/dbraw/zinc/19/14/11/563191411.db2.gz CNAGVKFKUSKACO-VQKOGROQSA-N 2 2 451.575 1.047 1 30 JDEFLP CC[C@H](C)[C@H]([NH2+]C[C@H]([NH3+])CS)C(=O)N[C@H](C[NH2+][C@@H](CCSC)C(=O)[O-])Cc1ccccc1 ZINC000027864585 563052306 /nfs/dbraw/zinc/05/23/06/563052306.db2.gz XEDXTEZWILWFIY-MQBSTWLZSA-N 2 2 484.732 1.771 1 30 JDEFLP Cn1c[nH+]cc1CN1C[C@H](N(CCC[NH3+])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815007 563079286 /nfs/dbraw/zinc/07/92/86/563079286.db2.gz MLTCCMDBZLSXTC-HXUWFJFHSA-N 2 2 465.583 1.658 1 30 JDEFLP C/[NH+]=C/N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000036089254 563121954 /nfs/dbraw/zinc/12/19/54/563121954.db2.gz HDWZRGPJHTWCSK-MAKCPWPFSA-N 2 2 462.514 1.246 1 30 JDEFLP C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#CC[NH+](C)C)nn1 ZINC000040934296 563157364 /nfs/dbraw/zinc/15/73/64/563157364.db2.gz MZVVNQXXQCMUMY-VPTPGNQDSA-N 2 2 486.661 1.649 1 30 JDEFLP COc1ccc(OC)c2c1[C@@H](CN=NC1=[NH+]CCN1)c1ccccc1[C@@H]2CN=NC1=[NH+]CCN1 ZINC000027564263 563047064 /nfs/dbraw/zinc/04/70/64/563047064.db2.gz XZZHEYJFCMVOOO-OYZJHYODSA-N 2 2 460.542 1.350 1 30 JDEFLP CC[C@@H](C)[C@H]([NH2+]C[C@@H]([NH3+])CS)C(=O)N[C@H](C[NH2+][C@@H](CCSC)C(=O)[O-])Cc1ccccc1 ZINC000040514808 563145094 /nfs/dbraw/zinc/14/50/94/563145094.db2.gz XEDXTEZWILWFIY-TZMRYXNNSA-N 2 2 484.732 1.771 1 30 JDEFLP CC(C)(C)OC(=O)N[C@@H](C[N@@H+]1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccccc1 ZINC000026851624 563037307 /nfs/dbraw/zinc/03/73/07/563037307.db2.gz GSAUCCBWUDXOGL-UFYCRDLUSA-N 2 2 474.606 1.454 1 30 JDEFLP CC(C)(C)OC(=O)N[C@@H](C[N@H+]1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccccc1 ZINC000026851624 563037309 /nfs/dbraw/zinc/03/73/09/563037309.db2.gz GSAUCCBWUDXOGL-UFYCRDLUSA-N 2 2 474.606 1.454 1 30 JDEFLP CC(C)(C)OC(=O)N[C@@H](C[N@@H+]1CCC[C@H]1C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+])c1ccccc1 ZINC000026851632 563037327 /nfs/dbraw/zinc/03/73/27/563037327.db2.gz GSAUCCBWUDXOGL-AABGKKOBSA-N 2 2 474.606 1.454 1 30 JDEFLP CC(C)(C)OC(=O)N[C@@H](C[N@H+]1CCC[C@H]1C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+])c1ccccc1 ZINC000026851632 563037329 /nfs/dbraw/zinc/03/73/29/563037329.db2.gz GSAUCCBWUDXOGL-AABGKKOBSA-N 2 2 474.606 1.454 1 30 JDEFLP Cn1cnc(S(=O)(=O)N(CC[NH+](C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815222 563079373 /nfs/dbraw/zinc/07/93/73/563079373.db2.gz AKTYJLIUNRIHNN-HXUWFJFHSA-N 2 2 482.614 1.209 1 30 JDEFLP Cc1c[nH]c2nc[nH+]c(N3CCN(C(=NC#N)Nc4cccc(C(=O)NCC[NH+](C)C)c4)[C@@H](C)C3)c12 ZINC000045284623 563183715 /nfs/dbraw/zinc/18/37/15/563183715.db2.gz LSXPHTSMOQWNKP-SFHVURJKSA-N 2 2 488.600 1.827 1 30 JDEFLP C[NH+]1CCN(C[C@H](/C=C/c2ccccc2)[NH+]2CCN(c3ncc(C(=O)NO)cn3)CC2)CC1 ZINC000045348341 563191515 /nfs/dbraw/zinc/19/15/15/563191515.db2.gz CNAGVKFKUSKACO-DORXLWPQSA-N 2 2 451.575 1.047 1 30 JDEFLP Cc1nn(-c2ccccc2)c(NNC(N)=[NH2+])c1Cc1c(C)nn(-c2ccccc2)c1N[NH+]=C(N)N ZINC000017352006 563014143 /nfs/dbraw/zinc/01/41/43/563014143.db2.gz PWGQFMZHNFBVHG-BUAGPACHSA-N 2 2 472.561 1.994 1 30 JDEFLP Cn1cnc(S(=O)(=O)N(CCC[NH+](C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815224 563079342 /nfs/dbraw/zinc/07/93/42/563079342.db2.gz QHFYWNZTXBGXBV-NRFANRHFSA-N 2 2 496.641 1.599 1 30 JDEFLP Cn1cnc(S(=O)(=O)N(CC[NH+](C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815220 563079362 /nfs/dbraw/zinc/07/93/62/563079362.db2.gz AKTYJLIUNRIHNN-FQEVSTJZSA-N 2 2 482.614 1.209 1 30 JDEFLP C/[NH+]=C/N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000036089252 563121944 /nfs/dbraw/zinc/12/19/44/563121944.db2.gz HDWZRGPJHTWCSK-SDCZFJSOSA-N 2 2 462.514 1.246 1 30 JDEFLP COc1ccc(OC)c2c1[C@H](CN=NC1=[NH+]CCN1)c1ccccc1[C@H]2CN=NC1=[NH+]CCN1 ZINC000027564261 563047071 /nfs/dbraw/zinc/04/70/71/563047071.db2.gz XZZHEYJFCMVOOO-FIKPDADNSA-N 2 2 460.542 1.350 1 30 JDEFLP Cn1c[nH+]cc1CN1C[C@H](N(CC[NH3+])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815003 563079230 /nfs/dbraw/zinc/07/92/30/563079230.db2.gz QRCFYJKEZYIYPE-LJQANCHMSA-N 2 2 451.556 1.268 1 30 JDEFLP Cn1cnc(S(=O)(=O)N(CCC[NH+](C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815226 563079378 /nfs/dbraw/zinc/07/93/78/563079378.db2.gz QHFYWNZTXBGXBV-OAQYLSRUSA-N 2 2 496.641 1.599 1 30 JDEFLP CC[C@H](C)[C@H]([NH2+]C[C@@H]([NH3+])CS)C(=O)N[C@H](C[NH2+][C@@H](CCSC)C(=O)[O-])Cc1ccccc1 ZINC000040514810 563145127 /nfs/dbraw/zinc/14/51/27/563145127.db2.gz XEDXTEZWILWFIY-WTNASJBWSA-N 2 2 484.732 1.771 1 30 JDEFLP C[NH+]1CCN(/C=[NH+]/c2ccc3nc(N4CC[NH+](C)CC4)c(N4CC[NH+](C)CC4)nc3c2)CC1 ZINC000026162772 563022930 /nfs/dbraw/zinc/02/29/30/563022930.db2.gz CEPJGEIDXFMUTK-NCELDCMTSA-N 4 2 451.623 1.041 1 30 JDEFLP CC[C@@H](C)[C@H]([NH2+]C[C@H]([NH3+])CS)C(=O)N[C@H](C[NH2+][C@@H](CCSC)C(=O)[O-])Cc1ccccc1 ZINC000027864579 563052325 /nfs/dbraw/zinc/05/23/25/563052325.db2.gz XEDXTEZWILWFIY-GVVDHYSOSA-N 2 2 484.732 1.771 1 30 JDEFLP Cn1c[nH+]cc1CN1C[C@@H](N(CCC[NH3+])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815005 563079276 /nfs/dbraw/zinc/07/92/76/563079276.db2.gz MLTCCMDBZLSXTC-FQEVSTJZSA-N 2 2 465.583 1.658 1 30 JDEFLP C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#CC[NH+](C)C)nn1 ZINC000040934297 563157358 /nfs/dbraw/zinc/15/73/58/563157358.db2.gz MZVVNQXXQCMUMY-SPCXXQJASA-N 2 2 486.661 1.649 1 30 JDEFLP