smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=[NH2+])N1CCC(Oc2ccc3c(nc(C)n3Cc3ccc4ccc(C(N)=[NH2+])cc4c3)c2[N+](=O)[O-])CC1 ZINC000013441127 562963219 /nfs/dbraw/zinc/96/32/19/562963219.db2.gz AMHANGMCUDSEIH-UHFFFAOYSA-N 2 0 499.575 4.579 1 5 JJBFRP CC(=[NH2+])N1CCC(Oc2ccc(NCc3cccc(-c4cccc(C(N)=[NH2+])c4)c3)cc2[N+](=O)[O-])CC1 ZINC000013441102 562963278 /nfs/dbraw/zinc/96/32/78/562963278.db2.gz XZUDLMLPCQEKES-UHFFFAOYSA-N 2 0 486.576 4.998 1 5 JJBFRP O=C(NCC[NH+]1CCCCC1)c1ccc(NCC[NH+]2CCCCC2)c2cc3ccccc3nc12 ZINC000027527186 563045715 /nfs/dbraw/zinc/04/57/15/563045715.db2.gz CKVXICKPXKRPHH-UHFFFAOYSA-N 2 0 459.638 4.502 1 5 JJBFRP CC[N+](C)(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+](C)(CC)CC)ccc1-2 ZINC000013557223 562973908 /nfs/dbraw/zinc/97/39/08/562973908.db2.gz WIXVNGMWKSPWBJ-UHFFFAOYSA-P 2 0 494.680 4.528 1 5 JJBFRP CC[NH+](CC)CCn1nc2c3c1ccc([N+](=O)[O-])c3n(CC[NH+](CC)CC)c1ccccc21 ZINC000027106879 563040357 /nfs/dbraw/zinc/04/03/57/563040357.db2.gz NSOBJCFSIMWAST-UHFFFAOYSA-N 2 0 450.587 4.736 1 5 JJBFRP C=C1[NH2+]C(=C)C(C(=O)OCC[N@H+](C)Cc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC ZINC000027524933 563045383 /nfs/dbraw/zinc/04/53/83/563045383.db2.gz JKMMYHRKBNRZLP-ZZIWUOEGSA-N 2 0 479.533 4.518 1 5 JJBFRP C=C1[NH2+]C(=C)C(C(=O)O[C@H]2CC[N@H+](Cc3ccccc3)C2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000022009607 563016728 /nfs/dbraw/zinc/01/67/28/563016728.db2.gz XEMMMYRHLQVPBM-SOFPGWOFSA-N 2 0 491.544 4.661 1 5 JJBFRP CC[NH+](CC)CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC[NH+](CC)CC)cc3nc2c1 ZINC000026495952 563028788 /nfs/dbraw/zinc/02/87/88/563028788.db2.gz FPJWQLFLSFLXOX-UHFFFAOYSA-N 2 0 463.626 4.729 1 5 JJBFRP COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(c2c1)n(CCC[NH+](C)C)c(=S)n4CCC[NH+](C)C ZINC000005581643 562934326 /nfs/dbraw/zinc/93/43/26/562934326.db2.gz RBHXOBSHRBIEEE-UHFFFAOYSA-N 2 0 496.637 4.694 1 5 JJBFRP C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]([N+]5(C)CCCCC5)CC[C@@]43C)[C@@H]1C[C@H]([N+]1(C)CCOCC1)[C@@H]2O ZINC000095559990 717138830 /nfs/dbraw/zinc/13/88/30/717138830.db2.gz DCCLIUYDPHLURL-AGLCJZAPSA-N 2 0 474.774 4.844 1 5 JJBFRP C[NH+](C)CCC[N+](C)(C)CCCn1c2ccccc2[n+]2nc3c(cc12)-c1cccc2cccc-3c12 ZINC000299844668 717181542 /nfs/dbraw/zinc/18/15/42/717181542.db2.gz PLWIUZPYESMGGW-UHFFFAOYSA-N 3 0 465.645 4.994 1 5 JJBFRP c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]\CCN2CC[NH2+]CC2)cc1 ZINC000027649227 563048510 /nfs/dbraw/zinc/04/85/10/563048510.db2.gz SEFVTWPURBFKKF-HMZBKAONSA-N 2 0 474.612 4.680 1 5 JJBFRP CCc1c(CC[NH2+]CCCCCC[NH2+]CCc2ccc([N+](=O)[O-])cc2)ccc(OC)c1OC ZINC000034276417 563112917 /nfs/dbraw/zinc/11/29/17/563112917.db2.gz KHNCHBIMGOBZQG-UHFFFAOYSA-N 2 0 457.615 4.699 1 5 JJBFRP C=C1[NH2+]C(=C)C(C(=O)OCC[N@H+](C)Cc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000000601265 560178479 /nfs/dbraw/zinc/17/84/79/560178479.db2.gz VYHIJYQMAJYKEO-UVDRRRQGSA-N 2 0 479.533 4.518 3 5 in-vitro JJBFRP C[NH+](C)CCCn1c2ccc([N+](=O)[O-])c3nc4ccccc4c(c23)n(CCC[NH+](C)C)c1=S ZINC000005581646 562934329 /nfs/dbraw/zinc/93/43/29/562934329.db2.gz WBFXUDNZPDONJM-UHFFFAOYSA-N 2 0 466.611 4.685 1 5 JJBFRP Cc1ccc(S(=O)(=O)N(CC[NH2+]CCCC[NH3+])Cc2c3ccccc3cc3ccccc32)cc1 ZINC000013522118 562971065 /nfs/dbraw/zinc/97/10/65/562971065.db2.gz WCZHKNXHKWNNIF-UHFFFAOYSA-N 2 0 475.658 4.821 1 5 JJBFRP C=C1[NH2+]C(=C)C(C(=O)O[C@H]2CC[N@H+](Cc3ccccc3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000021297271 563016630 /nfs/dbraw/zinc/01/66/30/563016630.db2.gz XEMMMYRHLQVPBM-ZSMKPUFPSA-N 2 0 491.544 4.661 1 5 JJBFRP C=C1[NH2+]C(=C)C(C(=O)OCC[N@H+](C)Cc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC ZINC000027524934 563045462 /nfs/dbraw/zinc/04/54/62/563045462.db2.gz JKMMYHRKBNRZLP-UVDRRRQGSA-N 2 0 479.533 4.518 1 5 JJBFRP CC[NH+](CC)CCOc1ccc2cc3ccc(OCC[NH+](CC)CC)c([N+](=O)[O-])c3nc2c1[N+](=O)[O-] ZINC000029415395 563103662 /nfs/dbraw/zinc/10/36/62/563103662.db2.gz IVYQMMNQMYGVNI-UHFFFAOYSA-N 2 0 499.568 4.646 1 5 JJBFRP CC[NH+](CC)CCOc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CC[NH+](CC)CC)[nH]c4c2c1 ZINC000027527291 563045750 /nfs/dbraw/zinc/04/57/50/563045750.db2.gz KUPNXGOCFLSVIL-UHFFFAOYSA-N 2 0 466.586 4.641 1 5 JJBFRP COc1cc(CC[NH+](C)C)c2sc3c(O)c(OC)cc(CC[NH+](C)C)c3ssc2c1O ZINC000035274614 563119783 /nfs/dbraw/zinc/11/97/83/563119783.db2.gz KVGFSMRBTDAHMD-UHFFFAOYSA-N 2 0 482.693 4.939 1 5 JJBFRP