smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N-]S(=O)(=O)c2cccc(-c3nnc(SCC(=O)[O-])n3Cc3ccccc3)c2)cc1 ZINC000002618886 552137512 /nfs/dbraw/zinc/13/75/12/552137512.db2.gz COKQPUBUPCOQJG-UHFFFAOYSA-N -2 1 510.597 3.980 50 0 KHAAML COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(C)ccc1S(=O)(=O)[N-]c1ccc(C)cc1C ZINC000002649893 552146115 /nfs/dbraw/zinc/14/61/15/552146115.db2.gz XKBOMWDNTWGMQZ-UHFFFAOYSA-N -3 1 504.586 3.920 50 0 KHAAML CCOC(=O)c1sc2nc3c(SCCC(=O)[O-])cc(C(=O)c4cc(OC)ccc4[O-])cn3c(=O)c2c1C ZINC000003426150 552384415 /nfs/dbraw/zinc/38/44/15/552384415.db2.gz WBNVGVTYQBOUQG-UHFFFAOYSA-N -2 1 542.591 3.906 50 0 KHAAML CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(NC(C)=O)cc3)c3cccc4c3c2NC4=O)cc1 ZINC000006015844 552519507 /nfs/dbraw/zinc/51/95/07/552519507.db2.gz PHRIWGAVHFJVGI-UHFFFAOYSA-N -2 1 593.643 3.924 50 0 KHAAML O=C([O-])c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000006235171 552572033 /nfs/dbraw/zinc/57/20/33/552572033.db2.gz URXCGEFZTUOVDK-WBVHZDCISA-N -2 1 533.528 3.990 50 0 KHAAML O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000008576626 553078303 /nfs/dbraw/zinc/07/83/03/553078303.db2.gz IDAROYVQKNFVGP-UHFFFAOYSA-N -2 1 514.610 3.997 50 0 KHAAML O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-])c1ccccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000008686765 553115887 /nfs/dbraw/zinc/11/58/87/553115887.db2.gz KTYDASGRMVDRBQ-UHFFFAOYSA-N -2 1 551.593 3.898 50 0 KHAAML O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1 ZINC000025392697 553807621 /nfs/dbraw/zinc/80/76/21/553807621.db2.gz IATMCTKSUZOPPG-UHFFFAOYSA-N -2 1 511.375 3.749 50 0 KHAAML O=S(=O)([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1S(=O)(=O)[O-] ZINC000029492403 1066490188 /nfs/dbraw/zinc/49/01/88/1066490188.db2.gz YSGHGLXQMSKOSR-VAWYXSNFSA-N -3 1 650.734 3.952 50 0 KHAAML O=C([O-])c1cc(N2CCN(c3ccccn3)CC2)nc2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc21 ZINC000033256374 553915159 /nfs/dbraw/zinc/91/51/59/553915159.db2.gz UGKVUKYNLFHFNQ-UHFFFAOYSA-N -2 1 507.547 3.595 50 0 KHAAML Cc1cc([O-])c2c(C)c(CC(=O)N3CCC(C(=O)NCCCCCC(=O)[O-])(c4ccccc4)CC3)c(=O)oc2c1 ZINC000070701287 553621488 /nfs/dbraw/zinc/62/14/88/553621488.db2.gz YJWPUUBAPPPRCX-UHFFFAOYSA-N -2 1 548.636 3.980 50 0 biogenic KHAAML Cc1cccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000096355848 553752879 /nfs/dbraw/zinc/75/28/79/553752879.db2.gz NWBASBWCDPDBQU-UHFFFAOYSA-N -2 1 503.584 3.764 50 0 KHAAML Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(c4ccccn4)CC3)cc(C(=O)[O-])c2c1 ZINC000096493316 553754796 /nfs/dbraw/zinc/75/47/96/553754796.db2.gz IJXBVWZPJPALDS-UHFFFAOYSA-N -2 1 521.574 3.903 50 0 KHAAML COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)c1OC ZINC000097980949 553991284 /nfs/dbraw/zinc/99/12/84/553991284.db2.gz OPPNSTVAVAZRAV-XCVCLJGOSA-N -3 1 638.120 3.893 50 0 KHAAML CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000101979040 554863349 /nfs/dbraw/zinc/86/33/49/554863349.db2.gz OWZCGOHKIPTDMM-UHFFFAOYSA-N -2 1 532.626 3.974 50 0 KHAAML CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(Br)s4)ccc3n2)CC1 ZINC000102314342 554910596 /nfs/dbraw/zinc/91/05/96/554910596.db2.gz IYSPGFYTNFSOIQ-UHFFFAOYSA-N -2 1 525.450 3.700 50 0 KHAAML O=C([O-])c1cc(N2CCN(c3ccccn3)CC2)nc2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc21 ZINC000102314728 554911088 /nfs/dbraw/zinc/91/10/88/554911088.db2.gz KNSFJDNICBXZQQ-UHFFFAOYSA-N -2 1 525.537 3.734 50 0 KHAAML Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(c4ncccn4)CC3)cc(C(=O)[O-])c2c1 ZINC000102314825 554911400 /nfs/dbraw/zinc/91/14/00/554911400.db2.gz FKLHPJYIRZYPDA-UHFFFAOYSA-N -2 1 539.017 3.812 50 0 KHAAML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000102837308 555080273 /nfs/dbraw/zinc/08/02/73/555080273.db2.gz TWFUYKLLUPYMNZ-UHFFFAOYSA-N -2 1 529.365 3.888 50 0 KHAAML O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c([O-])nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000102875621 555105829 /nfs/dbraw/zinc/10/58/29/555105829.db2.gz XVZJTLSCZQWQCJ-FQEVSTJZSA-N -2 1 562.673 3.962 50 0 KHAAML O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c([O-])nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000102875623 555105933 /nfs/dbraw/zinc/10/59/33/555105933.db2.gz XVZJTLSCZQWQCJ-HXUWFJFHSA-N -2 1 562.673 3.962 50 0 KHAAML O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000103002274 555201972 /nfs/dbraw/zinc/20/19/72/555201972.db2.gz LSXQKOLPONIRPU-UHFFFAOYSA-N -2 1 544.014 3.984 50 0 KHAAML CCc1nnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)s1 ZINC000103818870 1066298051 /nfs/dbraw/zinc/29/80/51/1066298051.db2.gz NMJHZHKTSMHXJI-UHFFFAOYSA-N -2 1 526.621 3.914 50 0 KHAAML COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)c1OC ZINC000150599620 1066494429 /nfs/dbraw/zinc/49/44/29/1066494429.db2.gz OPPNSTVAVAZRAV-KMKOMSMNSA-N -3 1 638.120 3.893 50 0 KHAAML O=C([O-])COc1ccccc1CN=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000254307904 1066844379 /nfs/dbraw/zinc/84/43/79/1066844379.db2.gz KCNVWDAKJMNPQG-UHFFFAOYSA-N -2 1 504.908 3.958 50 0 KHAAML O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000254500942 1066847379 /nfs/dbraw/zinc/84/73/79/1066847379.db2.gz NRZHSHQNTBJPTB-UHFFFAOYSA-N -2 1 535.878 3.807 50 0 KHAAML