smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CCNC(=O)CCCCCNC(=O)c1cccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)c1 ZINC000003941841 561689453 /nfs/dbraw/zinc/68/94/53/561689453.db2.gz RAFOQMYQNYZCSW-PMERELPUSA-O 2 0 698.849 2.366 1 5 KEBFRP CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(C[NH+](C)C)(c3ccccc3)CC2)=C(COCC[NH3+])N1 ZINC000026734969 561817288 /nfs/dbraw/zinc/81/72/88/561817288.db2.gz RLFPVKPYWHWRJC-PMERELPUSA-N 3 0 633.794 2.372 1 5 KEBFRP CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(C[NH+](C)C)(c3ccccc3)CC2)=C(COCC[NH3+])N1 ZINC000026734973 561817298 /nfs/dbraw/zinc/81/72/98/561817298.db2.gz RLFPVKPYWHWRJC-SSEXGKCCSA-N 3 0 633.794 2.372 1 5 KEBFRP C[NH+](C)CCn1c(=O)c2ccc3c4c(nn3CC[NH+]3CCCCC3)-c3cc([N+](=O)[O-])ccc3-n(c1=O)c42 ZINC000027846940 561885589 /nfs/dbraw/zinc/88/55/89/561885589.db2.gz GIMLOZSIANGORW-UHFFFAOYSA-N 2 0 503.563 2.438 1 5 KEBFRP COC(=O)[C@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])NC(=O)[C@@H](O)[C@@H]([NH3+])CCCC[NH3+] ZINC000027998916 561894239 /nfs/dbraw/zinc/89/42/39/561894239.db2.gz KTPWMTGCQHSUEQ-JLMWRMLUSA-N 2 0 529.619 2.245 1 5 KEBFRP COC(=O)[C@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])NC(=O)[C@H](O)[C@@H]([NH3+])CCCC[NH3+] ZINC000027998922 561894222 /nfs/dbraw/zinc/89/42/22/561894222.db2.gz KTPWMTGCQHSUEQ-LQBOVUBWSA-N 2 0 529.619 2.245 1 5 KEBFRP COC(=O)[C@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])NC(=O)[C@@H](O)[C@H]([NH3+])CCCC[NH3+] ZINC000027999192 561894413 /nfs/dbraw/zinc/89/44/13/561894413.db2.gz KTPWMTGCQHSUEQ-LZNRXBQRSA-N 2 0 529.619 2.245 1 5 KEBFRP COC(=O)[C@@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])NC(=O)[C@@H](O)[C@H]([NH3+])CCCC[NH3+] ZINC000028000417 561894572 /nfs/dbraw/zinc/89/45/72/561894572.db2.gz KTPWMTGCQHSUEQ-JUXOCIIHSA-N 2 0 529.619 2.245 1 5 KEBFRP COC(=O)[C@@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])NC(=O)[C@H](O)[C@H]([NH3+])CCCC[NH3+] ZINC000028000422 561894521 /nfs/dbraw/zinc/89/45/21/561894521.db2.gz KTPWMTGCQHSUEQ-SFGWALBWSA-N 2 0 529.619 2.245 1 5 KEBFRP COC(=O)[C@@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])NC(=O)[C@H](O)[C@@H]([NH3+])CCCC[NH3+] ZINC000028005707 561895485 /nfs/dbraw/zinc/89/54/85/561895485.db2.gz KTPWMTGCQHSUEQ-LRXVAGHRSA-N 2 0 529.619 2.245 1 5 KEBFRP O=C(CC[NH+]1CCC(O)CC1)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[NH+]3CCC(O)CC3)ccc1c2=O ZINC000028396569 561923165 /nfs/dbraw/zinc/92/31/65/561923165.db2.gz BYVQQPJORNGETP-UHFFFAOYSA-N 2 0 535.645 2.252 1 5 KEBFRP O=C(CC[NH+]1CCC(O)CC1)Nc1ccc2[nH]c3ccc(NC(=O)CC[NH+]4CCC(O)CC4)cc3c(=O)c2c1 ZINC000028456133 561923658 /nfs/dbraw/zinc/92/36/58/561923658.db2.gz BKMWOFREENGXSB-UHFFFAOYSA-N 2 0 535.645 2.252 1 5 KEBFRP O=c1c2cc(NCC[NH+]3CCCC3)c3c(=O)n(CC[NH+]4CCCC4)c(=O)c4cc(NCC[NH+]5CCCC5)c(c(=O)n1CC[NH+]1CCCC1)c2c43 ZINC000029041136 561990984 /nfs/dbraw/zinc/99/09/84/561990984.db2.gz GRRLDIMZFCFIFC-UHFFFAOYSA-N 4 0 684.886 2.273 1 5 KEBFRP CC1(C)Cc2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)cc5C(=O)N(CC[NH3+])CC[NH3+])CC4(C)C)cc3C(=O)N(CC[NH3+])CC[NH3+] ZINC000049802599 562685828 /nfs/dbraw/zinc/68/58/28/562685828.db2.gz XDGZTPNUHPZCDH-UHFFFAOYSA-N 4 0 628.826 2.075 1 5 KEBFRP Cc1cc(=O)oc2c(C)c3oc4c(c3cc12)c(C(=O)NCCC[NH+](C)C)nnc4C(=O)NCCC[NH+](C)C ZINC000058538463 562698883 /nfs/dbraw/zinc/69/88/83/562698883.db2.gz LDWSLSXSCKQUDK-UHFFFAOYSA-N 2 0 522.606 2.462 1 5 KEBFRP O=[N+]([O-])c1ccc(C[n+]2cnn(CC(O)(Cn3c[n+](Cc4ccc([N+](=O)[O-])cc4)cn3)c3ccc(F)cc3F)c2)cc1 ZINC000072105183 562720725 /nfs/dbraw/zinc/72/07/25/562720725.db2.gz UGQYRRJHBYILJV-UHFFFAOYSA-N 2 0 578.536 2.434 1 5 KEBFRP CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1Cc1cccc(C[N+]23CC[N+](CCC[NH3+])(CC2)CC3)c1 ZINC000072115296 562722954 /nfs/dbraw/zinc/72/29/54/562722954.db2.gz IUDKAJGCKGJJNL-SKLSOGBQSA-O 3 0 653.895 2.221 1 5 KEBFRP O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CC[NH2+]CCNCC[NH2+]CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000082165332 562741388 /nfs/dbraw/zinc/74/13/88/562741388.db2.gz OTAGZKATEMZKTP-UHFFFAOYSA-N 2 0 639.625 2.470 1 5 KEBFRP CN(CCNc1ccc2c(=O)n(CC[NH+](C)C)c(=O)n3c4ccccc4c(=O)c1c23)CCNc1ccc2c(=O)n(CC[NH+](C)C)c(=O)n3c4ccccc4c(=O)c1c23 ZINC000150570866 562845080 /nfs/dbraw/zinc/84/50/80/562845080.db2.gz XNKDSQCYQRFAPP-UHFFFAOYSA-N 2 0 783.890 2.024 1 5 KEBFRP C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NCC[NH3+])C1CCCC1 ZINC000169309077 562854249 /nfs/dbraw/zinc/85/42/49/562854249.db2.gz CYVZGBDXHJCJDZ-ACRCOBMYSA-O 2 0 757.795 2.406 1 5 KEBFRP C[N+](C)(C)CCCCC[NH2+]CCC[NH2+]CCCN(O)CCCNC(=O)Cc1c[nH]c2cccc(O)c12 ZINC000238736187 717162331 /nfs/dbraw/zinc/16/23/31/717162331.db2.gz LULSQEKHKSLGLX-UHFFFAOYSA-O 2 0 505.728 2.449 1 5 KEBFRP C[N@@+]12CC[C@@]34c5ccccc5N5[C@H]6[C@@H]([C@@H]([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@]54O)N1c2ccccc2[C@]23CC[N@@+]4(C)C/C(=C/CO)[C@H](C[C@@H]24)[C@H]6[C@]13O ZINC000255262552 717171725 /nfs/dbraw/zinc/17/17/25/717171725.db2.gz RKYPLHDPBFEFNA-SPTIOODDSA-N 2 0 648.848 2.219 1 5 KEBFRP