smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C1(NCc2cc(-c3ccc(Cl)cc3)no2)CCCC1 ZINC000095428033 185361930 /nfs/dbraw/zinc/36/19/30/185361930.db2.gz SODNSKFSWOHKBB-UHFFFAOYSA-N -1 1 320.776 3.482 50 0 DGAAMM CC(C)=CCC/C(C)=C/CN1CCc2nc[nH]c2[C@H]1C(=O)[O-] ZINC000072468164 191175951 /nfs/dbraw/zinc/17/59/51/191175951.db2.gz JZEWLDIREWINLK-UDYBNVKDSA-N -1 1 303.406 3.086 50 0 DGAAMM CCOc1ccc2[n-]cc(C(=O)c3ccc(OC)cc3)c(=O)c2c1 ZINC000003906900 181055800 /nfs/dbraw/zinc/05/58/00/181055800.db2.gz GCGLCOVPSGWBOP-UHFFFAOYSA-N -1 1 323.348 3.166 50 0 DGAAMM Cc1oc(-c2ccccc2C)nc1CN1CCC[C@@H](C(=O)[O-])C1 ZINC000003913587 181058132 /nfs/dbraw/zinc/05/81/32/181058132.db2.gz CJZXSSRYOVTDJB-CQSZACIVSA-N -1 1 314.385 3.255 50 0 DGAAMM COc1c(Cl)scc1C(=O)[N-]c1nnc(C2CC2)s1 ZINC000004333963 181099455 /nfs/dbraw/zinc/09/94/55/181099455.db2.gz PNDTYUXKRXUUIH-UHFFFAOYSA-N -1 1 315.807 3.391 50 0 DGAAMM O=C1[N-]C(=O)C(=Cc2cc(Cc3ccccc3)ccc2O)S1 ZINC000005774003 181282899 /nfs/dbraw/zinc/28/28/99/181282899.db2.gz JXJDZXQWUOVOEO-XNTDXEJSSA-N -1 1 311.362 3.307 50 0 DGAAMM CC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000005824887 181286760 /nfs/dbraw/zinc/28/67/60/181286760.db2.gz GBRRUFNAZVDPIU-UHFFFAOYSA-N -1 1 310.305 3.133 50 0 biogenic DGAAMM CC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000005824887 181286761 /nfs/dbraw/zinc/28/67/61/181286761.db2.gz GBRRUFNAZVDPIU-UHFFFAOYSA-N -1 1 310.305 3.133 50 0 biogenic DGAAMM CCCOC(=O)c1cccc(Nc2nc(CCC)cc(=O)[n-]2)c1 ZINC000005886817 181293178 /nfs/dbraw/zinc/29/31/78/181293178.db2.gz GYUSRRQKIDMEJT-UHFFFAOYSA-N -1 1 315.373 3.033 50 0 DGAAMM O=C([O-])c1cccc(CSc2nc(-c3ccccc3)n[nH]2)c1 ZINC000005999677 181304834 /nfs/dbraw/zinc/30/48/34/181304834.db2.gz KKVFCSHQURJIJB-UHFFFAOYSA-N -1 1 311.366 3.462 50 0 DGAAMM CCn1c([O-])c(C(=O)Nc2ccccc2C)c(=O)c2ccccc21 ZINC000006830291 181396676 /nfs/dbraw/zinc/39/66/76/181396676.db2.gz PHCSVMOIGVLOIL-UHFFFAOYSA-N -1 1 322.364 3.288 50 0 DGAAMM Cc1ccc(CN2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)c(Cl)c1Cl ZINC000217951999 201527416 /nfs/dbraw/zinc/52/74/16/201527416.db2.gz YUEPNAYRWSUMFJ-URLYPYJESA-N -1 1 300.185 3.064 50 0 DGAAMM CC(C)Cn1c(=S)[n-]nc1[C@H](C)NC(=O)c1ccccc1 ZINC000057291876 184032484 /nfs/dbraw/zinc/03/24/84/184032484.db2.gz QVTAMVLQTYNIQS-NSHDSACASA-N -1 1 304.419 3.088 50 0 DGAAMM CN(Cc1nc2ccccc2[nH]1)C(=O)c1c([O-])cccc1Cl ZINC000058202938 184087767 /nfs/dbraw/zinc/08/77/67/184087767.db2.gz OUYQATXMROSOAP-UHFFFAOYSA-N -1 1 315.760 3.194 50 0 DGAAMM COCc1nc2c(c(=O)[n-]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000017058892 285511415 /nfs/dbraw/zinc/51/14/15/285511415.db2.gz GUWSBWHUVUFPLN-UHFFFAOYSA-N -1 1 310.397 3.341 50 0 DGAAMM CC(C)Cc1ncc(CNC(=O)c2ccc([O-])cc2F)s1 ZINC000097100841 400282859 /nfs/dbraw/zinc/28/28/59/400282859.db2.gz SVKHCBXQVDDMPU-UHFFFAOYSA-N -1 1 308.378 3.116 50 0 DGAAMM COc1cccc(S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)c1 ZINC000074934521 400548341 /nfs/dbraw/zinc/54/83/41/400548341.db2.gz UWOZLDDLWZDAFD-UHFFFAOYSA-N -1 1 311.790 3.458 50 0 DGAAMM CSc1nc2sc3c(c2c2n[n-]c(=S)n21)CC[C@@H](C)C3 ZINC000017945431 278180582 /nfs/dbraw/zinc/18/05/82/278180582.db2.gz PILFJRHVYPRMPZ-ZCFIWIBFSA-N -1 1 322.484 3.474 50 0 DGAAMM CCOC(=O)c1c(C)[n-]sc1=NC(=O)Oc1ccccc1 ZINC000000126360 431129839 /nfs/dbraw/zinc/12/98/39/431129839.db2.gz POWRHLZGQFXYME-UHFFFAOYSA-N -1 1 306.343 3.239 50 0 DGAAMM O=C(Nc1ccc(NC2CCOCC2)cc1)c1ccccc1[O-] ZINC000069519772 431196293 /nfs/dbraw/zinc/19/62/93/431196293.db2.gz ZFMZKJKQWHINRH-UHFFFAOYSA-N -1 1 312.369 3.235 50 0 DGAAMM Cc1ccccc1N1CCN(Cc2cccc(C(=O)[O-])c2)CC1 ZINC000000267039 431156945 /nfs/dbraw/zinc/15/69/45/431156945.db2.gz AEJOJPTZMCFRAK-UHFFFAOYSA-N -1 1 310.397 3.015 50 0 DGAAMM O=C([N-]c1nnc(C2CC2)s1)c1ccc(Br)o1 ZINC000001285006 431221042 /nfs/dbraw/zinc/22/10/42/431221042.db2.gz BDTVNVTUOGTGOP-UHFFFAOYSA-N -1 1 314.164 3.023 50 0 DGAAMM COc1ccc2[n-]cc(C(=O)c3ccc(Cl)cc3)c(=O)c2c1 ZINC000002461959 431252964 /nfs/dbraw/zinc/25/29/64/431252964.db2.gz FFSMXQCXRKRXAZ-UHFFFAOYSA-N -1 1 313.740 3.421 50 0 DGAAMM Cc1ccccc1C(=O)OCc1cc(=O)oc2cc([O-])ccc12 ZINC000002656439 431264448 /nfs/dbraw/zinc/26/44/48/431264448.db2.gz NQVPXWGQEYZSHE-UHFFFAOYSA-N -1 1 310.305 3.164 50 0 DGAAMM S=c1[n-]nc(Cn2nnc3ccccc32)n1C1CCCCC1 ZINC000007044888 431328915 /nfs/dbraw/zinc/32/89/15/431328915.db2.gz HJZJYKVTLAXNNJ-UHFFFAOYSA-N -1 1 314.418 3.239 50 0 DGAAMM CCc1ccc(C[N@H+]2CC[C@@H](Cc3ccc(C(=O)[O-])cc3)C2)nc1 ZINC000072407649 431335058 /nfs/dbraw/zinc/33/50/58/431335058.db2.gz XMUXHTOJHPRYII-KRWDZBQOSA-N -1 1 324.424 3.407 50 0 DGAAMM COc1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1Cl ZINC000007428317 431349973 /nfs/dbraw/zinc/34/99/73/431349973.db2.gz NFRWGWWJQWRLAA-UHFFFAOYSA-N -1 1 315.753 3.289 50 0 DGAAMM NC(=O)c1cc(-c2csc(Cc3ccccc3)n2)ccc1[O-] ZINC000008042415 431377667 /nfs/dbraw/zinc/37/76/67/431377667.db2.gz HJWAJJSPFLZATG-UHFFFAOYSA-N -1 1 310.378 3.205 50 0 DGAAMM Cc1nnc(SC(=Cc2ccccc2OC(C)C)C(=O)[O-])[nH]1 ZINC000009356630 431431102 /nfs/dbraw/zinc/43/11/02/431431102.db2.gz NBIDALSYBBDZES-MDWZMJQESA-N -1 1 319.386 3.118 50 0 DGAAMM Cc1nc(SC(=Cc2ccccc2OC(C)C)C(=O)[O-])n[nH]1 ZINC000009356630 431431109 /nfs/dbraw/zinc/43/11/09/431431109.db2.gz NBIDALSYBBDZES-MDWZMJQESA-N -1 1 319.386 3.118 50 0 DGAAMM COc1ccc([C@H](Nc2ccc(C)cc2)[P@](=O)([O-])O)cc1 ZINC000012523021 431513219 /nfs/dbraw/zinc/51/32/19/431513219.db2.gz LXDWJTRRDNMVJP-OAHLLOKOSA-N -1 1 307.286 3.292 50 0 DGAAMM Cc1cc(=O)[n-]c(SCc2ccc(Br)cc2)n1 ZINC000013535621 431557136 /nfs/dbraw/zinc/55/71/36/431557136.db2.gz RSKAHSYQDPWGIX-UHFFFAOYSA-N -1 1 311.204 3.133 50 0 DGAAMM FC(F)(F)c1nc(Sc2cc(C(F)(F)F)ccn2)n[n-]1 ZINC000013657204 431563342 /nfs/dbraw/zinc/56/33/42/431563342.db2.gz HOWXCOQRONKAPH-UHFFFAOYSA-N -1 1 314.214 3.389 50 0 DGAAMM O=C(Nc1ccc([O-])c(-c2nc3cnccc3o2)c1)c1ccco1 ZINC000036359944 431838470 /nfs/dbraw/zinc/83/84/70/431838470.db2.gz DGTOWYCYCXCZFY-UHFFFAOYSA-N -1 1 321.292 3.441 50 0 DGAAMM Cc1c(=O)[n-]c(SCc2nccn2C)nc1-c1ccccc1 ZINC000097094762 431961130 /nfs/dbraw/zinc/96/11/30/431961130.db2.gz IKMJJVZRFWQCNH-UHFFFAOYSA-N -1 1 312.398 3.183 50 0 DGAAMM CC(=O)C(=C([O-])c1ccccc1)C(C(C)=O)=C(O)c1ccccc1 ZINC000100221172 431981159 /nfs/dbraw/zinc/98/11/59/431981159.db2.gz IIHNJBVVXUOWFC-ROUUACIJSA-N -1 1 322.360 3.163 50 0 DGAAMM O=C([O-])[C@@H]1CCCN(Cc2ncc(-c3cccc(Cl)c3)o2)C1 ZINC000274143834 432636071 /nfs/dbraw/zinc/63/60/71/432636071.db2.gz AWUQBYWPUWLQQG-GFCCVEGCSA-N -1 1 320.776 3.292 50 0 DGAAMM O=C(Cc1ccc([O-])c(Cl)c1)NCCCC[C@H]1CCCO1 ZINC000221405201 432668719 /nfs/dbraw/zinc/66/87/19/432668719.db2.gz FCKISBVJAYMIEM-ZDUSSCGKSA-N -1 1 311.809 3.054 50 0 DGAAMM CC(C)(C)c1cnc(C[N-]c2nnc([C@@H]3CCCO3)o2)s1 ZINC000279557543 432982325 /nfs/dbraw/zinc/98/23/25/432982325.db2.gz NDSDVMVPOIOSFH-VIFPVBQESA-N -1 1 308.407 3.287 50 0 DGAAMM CCOc1c(C)cc(S(=O)(=O)[N-]c2cccnc2)c(C)c1C ZINC000013568778 545652853 /nfs/dbraw/zinc/65/28/53/545652853.db2.gz ZSPMTRQPFGLTNV-UHFFFAOYSA-N -1 1 320.414 3.206 50 0 DGAAMM CC(C)=CCC/C(C)=C/CN1CCc2nc[nH]c2[C@@H]1C(=O)[O-] ZINC000072468162 191176333 /nfs/dbraw/zinc/17/63/33/191176333.db2.gz JZEWLDIREWINLK-ROCHPLJESA-N -1 1 303.406 3.086 50 0 DGAAMM COc1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1OC ZINC000003330061 181006858 /nfs/dbraw/zinc/00/68/58/181006858.db2.gz CGSKJLWYBKINBN-UHFFFAOYSA-N -1 1 321.398 3.121 50 0 DGAAMM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C)cc1 ZINC000003347778 181009686 /nfs/dbraw/zinc/00/96/86/181009686.db2.gz QCQOKZSRFYICAG-UHFFFAOYSA-N -1 1 307.346 3.138 50 0 DGAAMM COC(=O)c1ccccc1-c1cc([O-])cc2sc(=O)oc21 ZINC000004539859 181121723 /nfs/dbraw/zinc/12/17/23/181121723.db2.gz VOSORELXMRDYSG-UHFFFAOYSA-N -1 1 302.307 3.014 50 0 DGAAMM Cc1cc(=O)[n-]c(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 ZINC000005625847 181265175 /nfs/dbraw/zinc/26/51/75/181265175.db2.gz VTEBRQMAJRDDRM-UHFFFAOYSA-N -1 1 303.671 3.494 50 0 DGAAMM CCOC(=O)C(CC(=O)c1ccccc1)=C([O-])c1ccccc1 ZINC000005796469 181284794 /nfs/dbraw/zinc/28/47/94/181284794.db2.gz PNMLOOBLEBXYGE-INIZCTEOSA-N -1 1 310.349 3.322 50 0 DGAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1F ZINC000006725590 181377349 /nfs/dbraw/zinc/37/73/49/181377349.db2.gz PVFMDYPNJBXSMK-UHFFFAOYSA-N -1 1 301.289 3.213 50 0 DGAAMM CC(C)c1c(-c2ccccc2)ncn1[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000091934878 193128632 /nfs/dbraw/zinc/12/86/32/193128632.db2.gz WPYLVARMYVLDML-HNNXBMFYSA-N -1 1 324.384 3.265 50 0 DGAAMM Cc1cc([N-]C(=O)c2noc3c2CSc2ccccc2-3)no1 ZINC000015673895 182011616 /nfs/dbraw/zinc/01/16/16/182011616.db2.gz FFHNVKIHQGZZOV-UHFFFAOYSA-N -1 1 313.338 3.496 50 0 DGAAMM Cc1cc(C)n(CCCNC(=O)c2cc3ccccc3cc2[O-])n1 ZINC000023246278 182353810 /nfs/dbraw/zinc/35/38/10/182353810.db2.gz JQOIFOWHCIKSPT-UHFFFAOYSA-N -1 1 323.396 3.179 50 0 DGAAMM Cc1nc(NC(=O)c2ccccc2[O-])sc1-c1ccccn1 ZINC000023499376 182362432 /nfs/dbraw/zinc/36/24/32/182362432.db2.gz QMTUAYXYKJQGCJ-UHFFFAOYSA-N -1 1 311.366 3.471 50 0 DGAAMM Cc1noc([N-]C(=O)c2cnc(-c3ccc(C)cc3C)s2)n1 ZINC000058316302 184104841 /nfs/dbraw/zinc/10/48/41/184104841.db2.gz KVUNUIROFRDVSN-UHFFFAOYSA-N -1 1 314.370 3.371 50 0 DGAAMM CCCC[C@@H]1CCC[C@@H]1NC(=O)Cn1c(CCC)n[n-]c1=S ZINC000065575978 184368412 /nfs/dbraw/zinc/36/84/12/184368412.db2.gz JYMJQDNPZZRFIM-OLZOCXBDSA-N -1 1 324.494 3.368 50 0 DGAAMM Cc1cc(C)c2c(c1)O[C@](O)(C(F)(F)C(F)(F)F)C=C2[O-] ZINC000000554662 291833940 /nfs/dbraw/zinc/83/39/40/291833940.db2.gz PCVZMQANBMXMKG-NSHDSACASA-N -1 1 310.218 3.155 50 0 DGAAMM O=c1c2cc3ccc([O-])cc3oc-2nn1-c1ccc(Cl)cc1 ZINC000033020965 285209323 /nfs/dbraw/zinc/20/93/23/285209323.db2.gz XPTGWOAYVIXQQL-UHFFFAOYSA-N -1 1 312.712 3.443 50 0 DGAAMM C[C@@H]1C[C@H]1c1ccc(CN(C(=O)c2ncccc2[O-])C2CC2)o1 ZINC000153569703 196888694 /nfs/dbraw/zinc/88/86/94/196888694.db2.gz AIMSDZHVOFBDPT-BXUZGUMPSA-N -1 1 312.369 3.308 50 0 DGAAMM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccncc2F)s1 ZINC000120863562 195253275 /nfs/dbraw/zinc/25/32/75/195253275.db2.gz RIMJUHPKTDSSAL-UHFFFAOYSA-N -1 1 314.407 3.381 50 0 DGAAMM Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1[O-] ZINC000089522409 257271642 /nfs/dbraw/zinc/27/16/42/257271642.db2.gz HXFZERDDQAKRRE-UHFFFAOYSA-N -1 1 307.353 3.447 50 0 DGAAMM CC[C@H](C)n1ncc(C(=O)Nc2ccncc2[O-])c1C1CC1 ZINC000170593635 400763087 /nfs/dbraw/zinc/76/30/87/400763087.db2.gz TWEMEZCFFGPAFK-JTQLQIEISA-N -1 1 300.362 3.084 50 0 DGAAMM COC(=O)c1c[n-]c(SCc2nc3ccccc3s2)n1 ZINC000193546950 400917687 /nfs/dbraw/zinc/91/76/87/400917687.db2.gz TVLVYRNHUDPDNJ-UHFFFAOYSA-N -1 1 305.384 3.098 50 0 DGAAMM CCOC(=O)[C@]([O-])(c1ccc([C@H]2C[C@H]2C2CC2)o1)C(F)(F)F ZINC000239338869 401000365 /nfs/dbraw/zinc/00/03/65/401000365.db2.gz LIRMYHSDJZTHOV-PKFCDNJMSA-N -1 1 318.291 3.106 50 0 DGAAMM CCc1nc2sc3c(c2c2n[n-]c(=S)n21)CC(C)(C)OC3 ZINC000001306033 276696122 /nfs/dbraw/zinc/69/61/22/276696122.db2.gz FOADVBIKOXELHB-UHFFFAOYSA-N -1 1 320.443 3.041 50 0 DGAAMM COc1cc(-c2cc([O-])c3c(C)oc(C)c3c(=O)c2)ccc1O ZINC000000112050 431128517 /nfs/dbraw/zinc/12/85/17/431128517.db2.gz ZZCKKCQRKVKLRP-UHFFFAOYSA-N -1 1 312.321 3.497 50 0 biogenic DGAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)cc1 ZINC000000176835 431138955 /nfs/dbraw/zinc/13/89/55/431138955.db2.gz BSFFQTHEJJHQHE-UHFFFAOYSA-N -1 1 318.398 3.063 50 0 DGAAMM CCn1c(C)nc2cc(S(=O)(=O)[N-]c3ccccc3)ccc21 ZINC000000176860 431139289 /nfs/dbraw/zinc/13/92/89/431139289.db2.gz ASWRLRZAIDNVDV-UHFFFAOYSA-N -1 1 315.398 3.165 50 0 DGAAMM CCOC(=O)c1ccc2ncc(C(=O)c3ccccc3)c([O-])c2c1 ZINC000000248705 431153826 /nfs/dbraw/zinc/15/38/26/431153826.db2.gz GKBIZHOQVDUGPX-UHFFFAOYSA-N -1 1 321.332 3.348 50 0 DGAAMM Cn1cc(Cl)c(-c2n[n-]c(=S)n2Cc2ccccc2)n1 ZINC000002755218 431266927 /nfs/dbraw/zinc/26/69/27/431266927.db2.gz IMOPJJGEFVPBDV-UHFFFAOYSA-N -1 1 305.794 3.043 50 0 DGAAMM CC[C@H]([N-]S(=O)(=O)c1c(C)noc1C)c1ccc(C)cc1 ZINC000007308883 431340903 /nfs/dbraw/zinc/34/09/03/431340903.db2.gz APPNSJSJYSQQIM-AWEZNQCLSA-N -1 1 308.403 3.029 50 0 DGAAMM O=S(=O)([N-]c1ccc(F)cc1F)c1cc(F)ccc1F ZINC000008105639 431378552 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Cc1cccc([C@@H](C)NC(=O)c2cnc(C3CC3)[n-]c2=O)c1C ZINC000585134251 400127674 /nfs/dbraw/zinc/12/76/74/400127674.db2.gz KBODMNVAIFFXDT-GFCCVEGCSA-N -1 1 311.385 3.167 50 0 DGAAMM CC(C)Nc1cccc(CNC(=O)c2ccc([O-])cc2F)c1 ZINC000164715876 400750562 /nfs/dbraw/zinc/75/05/62/400750562.db2.gz JZJSLJFYBINCIS-UHFFFAOYSA-N -1 1 302.349 3.282 50 0 DGAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000000365020 431171497 /nfs/dbraw/zinc/17/14/97/431171497.db2.gz GKSOCGFNKXLNAJ-UHFFFAOYSA-N -1 1 309.774 3.343 50 0 DGAAMM O=C(Nc1ccc(Cl)cc1)c1cc2ccc([O-])cc2oc1=O ZINC000000273889 431160457 /nfs/dbraw/zinc/16/04/57/431160457.db2.gz RDTRVKLOGKJCJY-UHFFFAOYSA-N -1 1 315.712 3.404 50 0 DGAAMM CCCCCc1c(C)nc(N2CCc3ccccc3C2)[n-]c1=O ZINC000008584497 431403129 /nfs/dbraw/zinc/40/31/29/431403129.db2.gz GIJQRLMBNAHVIZ-UHFFFAOYSA-N -1 1 311.429 3.374 50 0 biogenic DGAAMM Cc1nnc(NC(=O)c2c[n-]c3ccc(Cl)cc3c2=O)s1 ZINC000012391226 431506947 /nfs/dbraw/zinc/50/69/47/431506947.db2.gz MPVDBNWSAMQASF-UHFFFAOYSA-N -1 1 320.761 3.006 50 0 DGAAMM CCn1c(CNC(=O)[C@H](c2ccccc2)C(C)C)n[n-]c1=S ZINC000080033464 431760312 /nfs/dbraw/zinc/76/03/12/431760312.db2.gz MSGDVFAMEIWUDT-AWEZNQCLSA-N -1 1 318.446 3.017 50 0 DGAAMM COc1ccccc1CN(C)C(=O)c1cc(Cl)ccc1[O-] ZINC000036147500 431837374 /nfs/dbraw/zinc/83/73/74/431837374.db2.gz VRRGAGCPLBSQLE-UHFFFAOYSA-N -1 1 305.761 3.326 50 0 DGAAMM O=C(Nc1ccc(-c2nc3cnccc3o2)c([O-])c1)C(F)(F)F ZINC000036360170 431837991 /nfs/dbraw/zinc/83/79/91/431837991.db2.gz PWXMATBPKAZITR-UHFFFAOYSA-N -1 1 323.230 3.096 50 0 DGAAMM Cn1ncc2c1NC(=O)CS[C@H]2c1ccc([O-])c(Cl)c1 ZINC000049546558 431942084 /nfs/dbraw/zinc/94/20/84/431942084.db2.gz UFQWNMZPNOBMSM-LBPRGKRZSA-N -1 1 309.778 3.203 50 0 DGAAMM O=C(c1ccc2ccccc2c1[O-])N1CCO[C@@H]2CCCC[C@@H]21 ZINC000225509975 432693025 /nfs/dbraw/zinc/69/30/25/432693025.db2.gz SGLSNUDFAISXNJ-DLBZAZTESA-N -1 1 311.381 3.329 50 0 DGAAMM O=C(Nc1ccc(Nc2ncccn2)cc1)c1ccc([O-])cc1F ZINC000390835418 434370965 /nfs/dbraw/zinc/37/09/65/434370965.db2.gz NFHNEEYNGIDSJD-UHFFFAOYSA-N -1 1 324.315 3.317 50 0 DGAAMM COc1ccc(S(=O)(=O)[N-]c2ccsc2)cc1Cl ZINC000072301174 191115589 /nfs/dbraw/zinc/11/55/89/191115589.db2.gz GZIGFMRZMJPYKF-UHFFFAOYSA-N -1 1 303.792 3.211 50 0 DGAAMM S=C1N=NC(CCCCCCCCc2n[n-]c(=S)o2)O1 ZINC000003597228 181038276 /nfs/dbraw/zinc/03/82/76/181038276.db2.gz JDQBDYRFPFBELI-UHFFFAOYSA-N -1 1 314.436 3.156 50 0 DGAAMM Cc1oc(-c2ccccc2C)nc1CN1CCC[C@H](C(=O)[O-])C1 ZINC000003913586 181057956 /nfs/dbraw/zinc/05/79/56/181057956.db2.gz CJZXSSRYOVTDJB-AWEZNQCLSA-N -1 1 314.385 3.255 50 0 DGAAMM CCOc1cccc(NC(=O)c2cc3ccccc3o/c2=N\[O-])c1 ZINC000004673016 181134894 /nfs/dbraw/zinc/13/48/94/181134894.db2.gz WBQPHBGYUJOULN-ZZEZOPTASA-N -1 1 324.336 3.374 50 0 DGAAMM O=C([O-])C[C@H]1COCCN1Cc1ccccc1-c1ccccc1 ZINC000072163467 304085368 /nfs/dbraw/zinc/08/53/68/304085368.db2.gz SVILCTOUCPBYIS-KRWDZBQOSA-N -1 1 311.381 3.029 50 0 DGAAMM CC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000006316069 181329638 /nfs/dbraw/zinc/32/96/38/181329638.db2.gz NZLMMMKVJOPTQA-UHFFFAOYSA-N -1 1 318.398 3.063 50 0 DGAAMM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2cccc(O)c2)c1C ZINC000006704625 181374741 /nfs/dbraw/zinc/37/47/41/181374741.db2.gz WQLXSXRKDACURI-UHFFFAOYSA-N -1 1 305.399 3.427 50 0 DGAAMM CC[C@@]1(C(=O)[O-])CCCN(Cc2ccc(F)c(F)c2F)C1 ZINC000091586086 193075279 /nfs/dbraw/zinc/07/52/79/193075279.db2.gz IZJNZJGYRLOUIS-OAHLLOKOSA-N -1 1 301.308 3.181 50 0 DGAAMM COc1ccccc1Nc1nc(C)c(Cc2ccccc2)c(=O)[n-]1 ZINC000016809589 182061124 /nfs/dbraw/zinc/06/11/24/182061124.db2.gz NFUIJHWFSGAUMB-UHFFFAOYSA-N -1 1 321.380 3.421 50 0 DGAAMM O=C([N-]c1nnc(-c2ccco2)o1)c1nc2ccccc2s1 ZINC000004107271 284440832 /nfs/dbraw/zinc/44/08/32/284440832.db2.gz AAIIWOGGJDJOOZ-UHFFFAOYSA-N -1 1 312.310 3.192 50 0 DGAAMM COc1ccc(Nc2nc(-c3ccccc3)cc(=O)[n-]2)cc1OC ZINC000041597327 183207826 /nfs/dbraw/zinc/20/78/26/183207826.db2.gz PZNGNNSNZYAABJ-UHFFFAOYSA-N -1 1 323.352 3.198 50 0 DGAAMM O=C1[N-]C(=S)S/C1=C\C1=Cc2cc(Cl)ccc2OC1 ZINC000009155566 400127827 /nfs/dbraw/zinc/12/78/27/400127827.db2.gz YTBXYDLHYXFXJZ-WCIBSUBMSA-N -1 1 309.799 3.148 50 0 DGAAMM O=C([O-])c1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1 ZINC000000056292 431116698 /nfs/dbraw/zinc/11/66/98/431116698.db2.gz KSERTGUHLVIODL-SFHVURJKSA-N -1 1 304.349 3.368 50 0 DGAAMM COc1cccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c1 ZINC000000466292 431189581 /nfs/dbraw/zinc/18/95/81/431189581.db2.gz LSQQQFJINDMTBF-UHFFFAOYSA-N -1 1 315.753 3.289 50 0 DGAAMM COc1ccc2c(C)nc([N-]c3nc(C)c(C)c(C)n3)nc2c1 ZINC000000507209 431194809 /nfs/dbraw/zinc/19/48/09/431194809.db2.gz PNTMXKIEMLZJGU-UHFFFAOYSA-N -1 1 309.373 3.406 50 0 DGAAMM CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCC(C)C ZINC000001012952 431210559 /nfs/dbraw/zinc/21/05/59/431210559.db2.gz MJOBPOWCEAFQCH-RIYZIHGNSA-N -1 1 321.398 3.444 50 0 DGAAMM CSc1ccc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc1 ZINC000001274134 431215471 /nfs/dbraw/zinc/21/54/71/431215471.db2.gz VPVLYMDRJUFCCS-YRNVUSSQSA-N -1 1 307.400 3.053 50 0 DGAAMM CSc1ccc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1 ZINC000001274134 431215474 /nfs/dbraw/zinc/21/54/74/431215474.db2.gz VPVLYMDRJUFCCS-YRNVUSSQSA-N -1 1 307.400 3.053 50 0 DGAAMM CCCCOc1ccc(C=C2SC(=O)[N-]C2=O)cc1OC ZINC000002169544 431246621 /nfs/dbraw/zinc/24/66/21/431246621.db2.gz VPKFRJCWFUPRIH-UKTHLTGXSA-N -1 1 307.371 3.198 50 0 DGAAMM O=C(c1ccccc1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000003353253 431289283 /nfs/dbraw/zinc/28/92/83/431289283.db2.gz QWIQNTOJUKHKNE-UHFFFAOYSA-N -1 1 310.378 3.094 50 0 DGAAMM COc1ccc2c(c1)[nH]c(C(=O)[O-])c2CNCc1ccc(C)o1 ZINC000006894406 431322970 /nfs/dbraw/zinc/32/29/70/431322970.db2.gz MPQDUYXEYMHUBN-UHFFFAOYSA-N -1 1 314.341 3.066 50 0 DGAAMM COc1ccc([O-])c(C(=O)c2cnn(-c3ccc(C)cc3C)c2)c1 ZINC000012814896 431529175 /nfs/dbraw/zinc/52/91/75/431529175.db2.gz SQIHRZVPMCZIGA-UHFFFAOYSA-N -1 1 322.364 3.434 50 0 DGAAMM CCCc1cc(=O)[n-]c(SCC(=O)c2ccc(CC)cc2)n1 ZINC000012312060 431500201 /nfs/dbraw/zinc/50/02/01/431500201.db2.gz BMDBXHXDTZMUQQ-UHFFFAOYSA-N -1 1 316.426 3.260 50 0 DGAAMM COCc1ccccc1CNC(=O)c1cc(Cl)ccc1[O-] ZINC000025304293 431652434 /nfs/dbraw/zinc/65/24/34/431652434.db2.gz KXRBIHOGRDSXTD-UHFFFAOYSA-N -1 1 305.761 3.122 50 0 DGAAMM Cc1ccc(CN(C)C(=O)c2cc(Br)ccc2[O-])o1 ZINC000029505803 431724131 /nfs/dbraw/zinc/72/41/31/431724131.db2.gz JXMMGPDBDQRSDI-UHFFFAOYSA-N -1 1 324.174 3.328 50 0 DGAAMM Cc1ccc(-c2[nH]nc([N-]S(=O)(=O)c3ccccc3)c2C)o1 ZINC000089656132 431873491 /nfs/dbraw/zinc/87/34/91/431873491.db2.gz CANNRJCRNWQZLV-UHFFFAOYSA-N -1 1 317.370 3.087 50 0 DGAAMM Cc1ccc(CN2CCC(C(=O)[O-])CC2)c(Br)c1 ZINC000125498555 431927782 /nfs/dbraw/zinc/92/77/82/431927782.db2.gz LUCACUKEBLJZHF-UHFFFAOYSA-N -1 1 312.207 3.054 50 0 DGAAMM O=C(COc1cccc(C(F)(F)F)c1)c1ccc([O-])cc1O ZINC000057973888 431994677 /nfs/dbraw/zinc/99/46/77/431994677.db2.gz HPKCTVHMSNFPQY-UHFFFAOYSA-N -1 1 312.243 3.378 50 0 DGAAMM O=S(=O)([N-]c1ccc(-c2ncc[nH]2)cc1)c1ccc(F)cc1 ZINC000102697562 431997050 /nfs/dbraw/zinc/99/70/50/431997050.db2.gz NMKKAICQMNWHBU-UHFFFAOYSA-N -1 1 317.345 3.017 50 0 DGAAMM CC(=NNc1ccccc1C(=O)[O-])c1ccc2c(c1)CCC(=O)N2 ZINC000252676042 432386807 /nfs/dbraw/zinc/38/68/07/432386807.db2.gz VUVBGSNJHSGVMH-UHFFFAOYSA-N -1 1 323.352 3.106 50 0 DGAAMM O=C(Cc1ccc([O-])c(Cl)c1)NCCCC[C@@H]1CCCO1 ZINC000221405136 432668606 /nfs/dbraw/zinc/66/86/06/432668606.db2.gz FCKISBVJAYMIEM-CYBMUJFWSA-N -1 1 311.809 3.054 50 0 DGAAMM Cc1nn(CC(C)C)c(Cl)c1[C@@H]1CCCN1CCC(=O)[O-] ZINC000236613456 432750577 /nfs/dbraw/zinc/75/05/77/432750577.db2.gz GRSMCCARSKZKGJ-LBPRGKRZSA-N -1 1 313.829 3.113 50 0 DGAAMM CCC[C@@H](NC(=O)c1ccc([O-])cc1F)[C@H](O)c1ccccc1 ZINC000280528616 433072563 /nfs/dbraw/zinc/07/25/63/433072563.db2.gz JMECBDMPZYXBBA-IAGOWNOFSA-N -1 1 317.360 3.163 50 0 DGAAMM O=C(c1ccc([O-])c(F)c1)N1CCC2(CC1)C(F)(F)C2(F)F ZINC000585090594 575271250 /nfs/dbraw/zinc/27/12/50/575271250.db2.gz SMQJPEDBPIUVNY-UHFFFAOYSA-N -1 1 321.245 3.038 50 0 DGAAMM COc1cc2c(cc1C=C1SC(=S)[N-]C1=O)O[C@@H](C)C2 ZINC000056701391 658981048 /nfs/dbraw/zinc/98/10/48/658981048.db2.gz WPIXNJKHTMATRY-NYYVKIQXSA-N -1 1 307.396 3.348 50 0 DGAAMM CC[C@@H](c1ccccn1)[N@@H+](C)Cc1cc(C(=O)[O-])ccc1OC ZINC001529126991 1187534904 /nfs/dbraw/zinc/53/49/04/1187534904.db2.gz WDIOVRAWLVOSHK-INIZCTEOSA-N -1 1 314.385 3.372 50 0 DGAAMM CC[C@@H](c1ccccn1)N(C)Cc1cc(C(=O)[O-])ccc1OC ZINC001529126991 1187534908 /nfs/dbraw/zinc/53/49/08/1187534908.db2.gz WDIOVRAWLVOSHK-INIZCTEOSA-N -1 1 314.385 3.372 50 0 DGAAMM CCOC(=O)c1cnc(C(C)=Cc2ccc3c(c2)CCC3)[n-]c1=O ZINC000588610560 1082844978 /nfs/dbraw/zinc/84/49/78/1082844978.db2.gz UVBWPFWKJZNBDQ-XFXZXTDPSA-N -1 1 324.380 3.408 50 0 DGAAMM O=C(c1ccc([O-])cn1)N1CC[C@H](CSc2ccccc2)C1 ZINC000952995812 1096815314 /nfs/dbraw/zinc/81/53/14/1096815314.db2.gz ZUMMNIBOQXTOJQ-ZDUSSCGKSA-N -1 1 314.410 3.042 50 0 DGAAMM [O-]c1c(F)cc(CNc2cccc(-c3nc[nH]n3)c2)cc1F ZINC000095437447 185365454 /nfs/dbraw/zinc/36/54/54/185365454.db2.gz SYUFDNWFOMGBMR-UHFFFAOYSA-N -1 1 302.284 3.068 50 0 DGAAMM O=C([N-]c1ccon1)c1nnsc1-c1ccc(Cl)cc1 ZINC000072242929 191085967 /nfs/dbraw/zinc/08/59/67/191085967.db2.gz ORDAPEMCRKPXQZ-UHFFFAOYSA-N -1 1 306.734 3.099 50 0 DGAAMM Cc1ccc2nc(-c3ccc(NC(=O)CCC(=O)[O-])cc3)[nH]c2c1 ZINC000004385915 181105905 /nfs/dbraw/zinc/10/59/05/181105905.db2.gz XSBOQUZMKWZUOV-UHFFFAOYSA-N -1 1 323.352 3.342 50 0 DGAAMM O=S(=O)([N-]c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 ZINC000005749576 181280019 /nfs/dbraw/zinc/28/00/19/181280019.db2.gz CPWMPJZMQPIUGC-UHFFFAOYSA-N -1 1 305.252 3.044 50 0 DGAAMM O=C([O-])[C@@H]1CCCCN1Cc1ccc(F)cc1C(F)(F)F ZINC000167658321 304105360 /nfs/dbraw/zinc/10/53/60/304105360.db2.gz JJGKYPGBANQTNB-LBPRGKRZSA-N -1 1 305.271 3.284 50 0 DGAAMM COc1cccc(-c2n[n-]c(=S)n2Cc2ccco2)c1OC ZINC000006492108 181345833 /nfs/dbraw/zinc/34/58/33/181345833.db2.gz NARRFCZKYFHWFX-UHFFFAOYSA-N -1 1 317.370 3.266 50 0 DGAAMM COc1cc([N-]S(=O)(=O)c2cc(C)ccc2C)cc(OC)c1 ZINC000006706473 181374777 /nfs/dbraw/zinc/37/47/77/181374777.db2.gz VADAZKVSGWNOLO-UHFFFAOYSA-N -1 1 321.398 3.121 50 0 DGAAMM Cc1ccc(NC(=O)c2cc(Br)ccc2[O-])nc1 ZINC000012543304 181774113 /nfs/dbraw/zinc/77/41/13/181774113.db2.gz KBCVJTMABVOQCH-UHFFFAOYSA-N -1 1 307.147 3.110 50 0 DGAAMM O=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2cc1[O-] ZINC000017320670 182083091 /nfs/dbraw/zinc/08/30/91/182083091.db2.gz BXYJQOXFYQUEJV-UHFFFAOYSA-N -1 1 321.332 3.204 50 0 DGAAMM COc1ccc(C(=O)Nc2ccccc2Br)c([O-])c1 ZINC000019505149 182126946 /nfs/dbraw/zinc/12/69/46/182126946.db2.gz VIIZPNANLLAXAJ-UHFFFAOYSA-N -1 1 322.158 3.416 50 0 DGAAMM O=C([O-])[C@@H]1CCCN(Cc2csc(-c3ccsc3)n2)C1 ZINC000035296677 182767506 /nfs/dbraw/zinc/76/75/06/182767506.db2.gz ACHLCJOSTFGOND-SNVBAGLBSA-N -1 1 308.428 3.168 50 0 DGAAMM O=c1[nH]c2cc(Cl)ccc2nc1C1=C([O-])c2ccccc2C1 ZINC000000408413 400079330 /nfs/dbraw/zinc/07/93/30/400079330.db2.gz GRMXKSGVSCKUHI-LBPRGKRZSA-N -1 1 310.740 3.099 50 0 DGAAMM O=C(C[C@H]1OCCc2ccccc21)Nc1c([O-])cccc1F ZINC000076083455 400633521 /nfs/dbraw/zinc/63/35/21/400633521.db2.gz ZQPBKTIVJGUIKD-OAHLLOKOSA-N -1 1 301.317 3.174 50 0 DGAAMM CCOC(=O)[C@]([O-])(c1ccc([C@@H]2C[C@H]2C2CC2)o1)C(F)(F)F ZINC000239338868 401000446 /nfs/dbraw/zinc/00/04/46/401000446.db2.gz LIRMYHSDJZTHOV-IMSIIYSGSA-N -1 1 318.291 3.106 50 0 DGAAMM Cc1ccc(C(=O)CSc2n[n-]c(C(F)(F)F)n2)cc1 ZINC000000120412 431127518 /nfs/dbraw/zinc/12/75/18/431127518.db2.gz DGRZJUNWEGSUIF-UHFFFAOYSA-N -1 1 301.293 3.107 50 0 DGAAMM Cc1c(C)c(C)c(S(=O)(=O)[N-]c2cccnc2)c(C)c1C ZINC000000139530 431133613 /nfs/dbraw/zinc/13/36/13/431133613.db2.gz ZPLUIVARSVCDNQ-UHFFFAOYSA-N -1 1 304.415 3.425 50 0 DGAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc3nnc(C)cc23)cc1 ZINC000000157059 431137651 /nfs/dbraw/zinc/13/76/51/431137651.db2.gz QXNYMBLAIVYVHD-UHFFFAOYSA-N -1 1 313.382 3.047 50 0 DGAAMM CC[C@H](Sc1nc2ccc(Br)cc2[nH]1)C(=O)[O-] ZINC000000305744 431162215 /nfs/dbraw/zinc/16/22/15/431162215.db2.gz BEVRXLFNUGYRCN-VIFPVBQESA-N -1 1 315.192 3.281 50 0 DGAAMM Cc1cc(S(=O)(=O)[N-]c2ccc(N(C)C)cc2)c(C)s1 ZINC000001075647 431212473 /nfs/dbraw/zinc/21/24/73/431212473.db2.gz 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CCCOc1ccc(S(=O)(=O)[N-]c2cccc(O)c2)cc1C ZINC000230514690 546273524 /nfs/dbraw/zinc/27/35/24/546273524.db2.gz SVLBNDFPYGCUDX-UHFFFAOYSA-N -1 1 321.398 3.290 50 0 DGAAMM Cc1cc([O-])c(Cl)cc1-c1nc2ccccc2n1CCO ZINC001772706276 1176674035 /nfs/dbraw/zinc/67/40/35/1176674035.db2.gz QYDLLWWFQWLMFY-UHFFFAOYSA-N -1 1 302.761 3.363 50 0 DGAAMM O=C(c1ccc([O-])cn1)N1CC[C@@H](CSc2ccccc2)C1 ZINC000952995811 1096815923 /nfs/dbraw/zinc/81/59/23/1096815923.db2.gz ZUMMNIBOQXTOJQ-CYBMUJFWSA-N -1 1 314.410 3.042 50 0 DGAAMM O=C1[N-]C(=O)C(=Cc2ccc(-n3cnc4ccccc43)cc2)S1 ZINC000096861713 185390009 /nfs/dbraw/zinc/39/00/09/185390009.db2.gz RAZNKKMSLYQFAQ-DHDCSXOGSA-N -1 1 321.361 3.349 50 0 DGAAMM COc1cc(-c2nc3cc[nH]cc-3n2)cc(Br)c1[O-] ZINC000097022114 185398614 /nfs/dbraw/zinc/39/86/14/185398614.db2.gz LYPHBYNSAGDOPQ-UHFFFAOYSA-N -1 1 320.146 3.102 50 0 DGAAMM CSc1ccc(C(=O)[N-]c2nnc(-c3ccccn3)s2)o1 ZINC000072280992 191101046 /nfs/dbraw/zinc/10/10/46/191101046.db2.gz VORPFJKBWZUWFB-UHFFFAOYSA-N -1 1 318.383 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