smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101456375 557287003 /nfs/dbraw/zinc/28/70/03/557287003.db2.gz CDBVXPXHPHLJCZ-QGZVFWFLSA-N -1 1 441.444 2.353 50 5 IEBAMM CS(=O)(=O)c1cccc(-c2nnc([N-]C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)c1 ZINC000009346735 569524277 /nfs/dbraw/zinc/52/42/77/569524277.db2.gz PHZOWFQKYSCJNO-UHFFFAOYSA-N -1 1 433.358 2.209 50 5 IEBAMM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)N1CCc1ccccc1 ZINC000229904773 556407012 /nfs/dbraw/zinc/40/70/12/556407012.db2.gz REDKVHYIYJYLFH-CVDCTZTESA-N -1 1 434.452 2.427 50 5 IEBAMM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(F)cc4)C[C@@H]32)C(=O)N1 ZINC000016993963 569169427 /nfs/dbraw/zinc/16/94/27/569169427.db2.gz VTHRZLDSQBPMMM-QGZVFWFLSA-N -1 1 439.403 2.382 50 5 IEBAMM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(F)cc4)C[C@@H]32)C(=O)N1 ZINC000016993963 569169429 /nfs/dbraw/zinc/16/94/29/569169429.db2.gz VTHRZLDSQBPMMM-QGZVFWFLSA-N -1 1 439.403 2.382 50 5 IEBAMM O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000002626523 569411784 /nfs/dbraw/zinc/41/17/84/569411784.db2.gz HVHGEGIOXVUQCA-UHFFFAOYSA-N -1 1 428.382 2.422 50 5 IEBAMM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)N1CCc1ccccc1 ZINC000008971396 569492723 /nfs/dbraw/zinc/49/27/23/569492723.db2.gz REDKVHYIYJYLFH-AUSIDOKSSA-N -1 1 434.452 2.427 50 5 IEBAMM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101456600 557287237 /nfs/dbraw/zinc/28/72/37/557287237.db2.gz YJHCIGJJHWGJPY-QGZVFWFLSA-N -1 1 441.444 2.353 50 5 IEBAMM O=C(COc1ccccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-] ZINC000012589182 526995809 /nfs/dbraw/zinc/99/58/09/526995809.db2.gz GJHHKERWTFAURZ-UHFFFAOYSA-N -1 1 435.458 2.493 50 5 IEBAMM COc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c([N-]S(=O)(=O)C(F)F)c1 ZINC000095445382 569367189 /nfs/dbraw/zinc/36/71/89/569367189.db2.gz IFUORDVUIAFFNG-UHFFFAOYSA-N -1 1 437.402 2.369 50 5 IEBAMM Cc1c(Cl)cc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000013195264 569312504 /nfs/dbraw/zinc/31/25/04/569312504.db2.gz WZNZOVOMXIWGFT-UHFFFAOYSA-N -1 1 427.822 2.172 50 5 IEBAMM Cc1onc(C(=O)[N-]c2ncn(Cc3ccccc3F)n2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000008782470 569475814 /nfs/dbraw/zinc/47/58/14/569475814.db2.gz BLVDALUPCCEKRS-UHFFFAOYSA-N -1 1 426.368 2.167 50 5 IEBAMM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)N1CCc1ccccc1 ZINC000008971397 569492702 /nfs/dbraw/zinc/49/27/02/569492702.db2.gz REDKVHYIYJYLFH-XXBNENTESA-N -1 1 434.452 2.427 50 5 IEBAMM Cc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)no1 ZINC000008626486 569469389 /nfs/dbraw/zinc/46/93/89/569469389.db2.gz JALBTXLTQLOQCA-UHFFFAOYSA-N -1 1 438.443 2.493 50 5 IEBAMM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1N1CCOCC1 ZINC000022367948 527337810 /nfs/dbraw/zinc/33/78/10/527337810.db2.gz LBHSTUKZOIQZKQ-UHFFFAOYSA-N -1 1 435.458 2.394 50 5 IEBAMM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101456599 557287014 /nfs/dbraw/zinc/28/70/14/557287014.db2.gz YJHCIGJJHWGJPY-KRWDZBQOSA-N -1 1 441.444 2.353 50 5 IEBAMM Cc1ccnc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000002950676 562931122 /nfs/dbraw/zinc/93/11/22/562931122.db2.gz PLWBYFKPYLOSOG-UHFFFAOYSA-N -1 1 449.470 2.295 50 5 IEBAMM O=C(c1[nH][n-]c2c(O)n(-c3ccccc3C(F)(F)F)c(=O)c1-2)c1ccc([N+](=O)[O-])cc1 ZINC000016038237 568868041 /nfs/dbraw/zinc/86/80/41/568868041.db2.gz YHSXMADOWBSWEP-HIFRSBDPSA-N -1 1 432.314 2.314 50 5 IEBAMM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1C(=O)N1CCOCC1 ZINC000009356150 569525422 /nfs/dbraw/zinc/52/54/22/569525422.db2.gz YXNVXQNKRRIOSJ-UHFFFAOYSA-N -1 1 435.458 2.185 50 5 IEBAMM COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C(=O)N1CCOCC1 ZINC000009356151 569525425 /nfs/dbraw/zinc/52/54/25/569525425.db2.gz SBROZOBFZMLZGG-UHFFFAOYSA-N -1 1 435.458 2.185 50 5 IEBAMM O=[N+]([O-])c1ccc([N-]S(=O)(=O)CCCS(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000035587993 527366313 /nfs/dbraw/zinc/36/63/13/527366313.db2.gz XBORQGZBYPPHGD-UHFFFAOYSA-N -1 1 444.447 2.077 50 5 IEBAMM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101456369 557286992 /nfs/dbraw/zinc/28/69/92/557286992.db2.gz CDBVXPXHPHLJCZ-KRWDZBQOSA-N -1 1 441.444 2.353 50 5 IEBAMM O=c1cc(C[NH+]2CCCCC2)nc(N2CCC[N@H+](Cc3ccc([N+](=O)[O-])cc3)CC2)[nH]1 ZINC000035926888 568931747 /nfs/dbraw/zinc/93/17/47/568931747.db2.gz IRCHMMMOPAAPMV-UHFFFAOYSA-N -1 1 426.521 2.376 50 5 IEBAMM Nc1cc(=O)[n-]c(SCCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)n1 ZINC000020136224 569335253 /nfs/dbraw/zinc/33/52/53/569335253.db2.gz HAJNGRXCQISHFK-UHFFFAOYSA-N -1 1 444.439 2.193 50 5 IEBAMM COc1cccc(C2=NOC3=C([O-])N(c4cc(OC)c([N+](=O)[O-])cc4C)C(=O)[C@@H]23)c1OC ZINC000103529735 557438801 /nfs/dbraw/zinc/43/88/01/557438801.db2.gz QLADUVILBXBRHG-QFBILLFUSA-N -1 1 441.396 2.222 50 5 IEBAMM CS(=O)(=O)c1ccc(-c2nnc([N-]C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)cc1 ZINC000009707677 569561592 /nfs/dbraw/zinc/56/15/92/569561592.db2.gz HNCCSJMTUKQJQI-UHFFFAOYSA-N -1 1 433.358 2.209 50 5 IEBAMM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4F)C[C@@H]32)C(=O)N1 ZINC000016956877 569167244 /nfs/dbraw/zinc/16/72/44/569167244.db2.gz XTIHMOYCXGKWGX-QGZVFWFLSA-N -1 1 439.403 2.382 50 5 IEBAMM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4F)C[C@@H]32)C(=O)N1 ZINC000016956877 569167245 /nfs/dbraw/zinc/16/72/45/569167245.db2.gz XTIHMOYCXGKWGX-QGZVFWFLSA-N -1 1 439.403 2.382 50 5 IEBAMM Cc1ccc(CN2C(=N)N(N)C(C)(C)N2c2ccc(S(=O)(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000009086647 569500691 /nfs/dbraw/zinc/50/06/91/569500691.db2.gz UTGISJRFJLGHSJ-UHFFFAOYSA-N -1 1 434.478 2.234 50 5 IEBAMM COc1cnnc(NS(=O)(=O)c2ccc([N-]c3ncc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1 ZINC000009556274 569546815 /nfs/dbraw/zinc/54/68/15/569546815.db2.gz QFPSBIDJANVNKL-UHFFFAOYSA-N -1 1 447.389 2.241 50 5 IEBAMM O=C(c1ccc(Cl)cc1[O-])N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012771589 526679614 /nfs/dbraw/zinc/67/96/14/526679614.db2.gz AQPSBCQSDYNGTH-UHFFFAOYSA-N -1 1 425.850 2.101 50 5 IEBAMM