smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(CSc2nnc(C)c(=O)[nH]2)c1 ZINC000017752043 230371891 /nfs/dbraw/zinc/37/18/91/230371891.db2.gz DABRWYAAHXXQGH-UHFFFAOYSA-N 0 2 261.350 2.795 50 0 CFAALN Cc1cc(NS(=O)(=O)C[C@@H](C)c2ccccc2)no1 ZINC000095995768 185060801 /nfs/dbraw/zinc/06/08/01/185060801.db2.gz FMVMVFGGIGAYBM-SNVBAGLBSA-N 0 2 280.349 2.528 50 0 CFAALN COc1ccc(CCCc2n[nH]c(=S)o2)c(C)c1 ZINC000013111195 539367276 /nfs/dbraw/zinc/36/72/76/539367276.db2.gz IOZOAWQAIGAGDY-UHFFFAOYSA-N 0 2 264.350 2.851 50 0 CFAALN FC(F)(F)c1nc(Br)[nH]c1Br ZINC000008698427 346224560 /nfs/dbraw/zinc/22/45/60/346224560.db2.gz JOTAIPGEZUZEEJ-UHFFFAOYSA-N 0 2 293.868 2.954 50 0 CFAALN C[C@@H]1CC[C@H](C(=O)N=c2ccc(C3CC3)n[nH]2)C[C@@H]1C ZINC000333841470 540146211 /nfs/dbraw/zinc/14/62/11/540146211.db2.gz NQOVDWKQRKMIFF-MDZLAQPJSA-N 0 2 273.380 2.787 50 0 CFAALN Cc1ccc(C)c(NC(O)=NC(=O)C(F)(F)F)c1 ZINC000000081866 371524849 /nfs/dbraw/zinc/52/48/49/371524849.db2.gz HQUDJUVHRZCLQA-UHFFFAOYSA-N 0 2 260.215 2.514 50 0 CFAALN c1sc(Nc2ncccn2)nc1-c1cccnc1 ZINC000000088690 371526610 /nfs/dbraw/zinc/52/66/10/371526610.db2.gz VSKCWIXMOBTHAR-UHFFFAOYSA-N 0 2 255.306 2.739 50 0 CFAALN Cc1cc(NS(=O)(=O)c2c(C)cc(C)cc2C)no1 ZINC000000088891 371527247 /nfs/dbraw/zinc/52/72/47/371527247.db2.gz CEWJFUKOFXOALB-UHFFFAOYSA-N 0 2 280.349 2.709 50 0 CFAALN OC1=C[C@@](O)(C(F)(F)F)Oc2ccc(Cl)cc21 ZINC000000185392 371552963 /nfs/dbraw/zinc/55/29/63/371552963.db2.gz XSIUPZCCHUQFKR-VIFPVBQESA-N 0 2 266.602 2.556 50 0 CFAALN COc1ccc(C)cc1NS(=O)(=O)c1cccs1 ZINC000000249387 371567906 /nfs/dbraw/zinc/56/79/06/371567906.db2.gz UBIQXAQHJUEMTA-UHFFFAOYSA-N 0 2 283.374 2.866 50 0 CFAALN COc1ccc(F)cc1S(=O)(=O)Nc1cccc(F)c1 ZINC000010301885 371906424 /nfs/dbraw/zinc/90/64/24/371906424.db2.gz ORHYNDXKCWTOFG-UHFFFAOYSA-N 0 2 299.298 2.774 50 0 CFAALN CCOC(=O)c1ccccc1NC(=S)OCC ZINC000012860180 371990447 /nfs/dbraw/zinc/99/04/47/371990447.db2.gz UHGFJRTXJWOHAT-UHFFFAOYSA-N 0 2 253.323 2.597 50 0 CFAALN COc1ccc(-c2coc3cc(O)cc(=O)c-3c2O)cc1 ZINC000018847037 372146992 /nfs/dbraw/zinc/14/69/92/372146992.db2.gz WUADCCWRTIWANL-UHFFFAOYSA-N 0 2 284.267 2.880 50 0 endogenous,in-man CFAALN COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 ZINC000018847037 372146997 /nfs/dbraw/zinc/14/69/97/372146997.db2.gz WUADCCWRTIWANL-UHFFFAOYSA-N 0 2 284.267 2.880 50 0 endogenous,in-man CFAALN O=C([O-])[C@H]1CCCC[N@@H+]1Cc1coc(-c2ccccc2)n1 ZINC000035298642 304180081 /nfs/dbraw/zinc/18/00/81/304180081.db2.gz LPVNHKUYOVVRPJ-CQSZACIVSA-N 0 2 286.331 2.781 50 0 CFAALN O=C([O-])[C@H]1CCCC[N@H+]1Cc1coc(-c2ccccc2)n1 ZINC000035298642 304180083 /nfs/dbraw/zinc/18/00/83/304180083.db2.gz LPVNHKUYOVVRPJ-CQSZACIVSA-N 0 2 286.331 2.781 50 0 CFAALN Nc1ccc(F)cc1-c1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000408525824 380941463 /nfs/dbraw/zinc/94/14/63/380941463.db2.gz RSLWETIZCIIHCL-UHFFFAOYSA-N 0 2 282.278 2.633 50 0 CFAALN CCC(=O)[C@H]1CCCCN1C(=O)c1cc(F)c(O)c(F)c1 ZINC000185833533 381749428 /nfs/dbraw/zinc/74/94/28/381749428.db2.gz XOTFACCNNTWOIC-GFCCVEGCSA-N 0 2 297.301 2.644 50 0 CFAALN Cc1cc(CS(=O)(=O)c2ccccc2Cl)no1 ZINC000044946986 184560923 /nfs/dbraw/zinc/56/09/23/184560923.db2.gz XTTAXHBLRVEQQG-UHFFFAOYSA-N 0 2 271.725 2.610 50 0 CFAALN Nc1cc(C[N@@H+]2CCSC3(CCCCC3)C2)cc[nH+]1 ZINC000191538896 382701292 /nfs/dbraw/zinc/70/12/92/382701292.db2.gz GNGUOXUZDVXGIK-UHFFFAOYSA-N 0 2 277.437 2.916 50 0 CFAALN COCCN(Cc1ccccc1)C(=O)[C@@H](F)C(F)(F)F ZINC000225471602 382816778 /nfs/dbraw/zinc/81/67/78/382816778.db2.gz JIJWQTSJVGNTMT-LLVKDONJSA-N 0 2 293.260 2.562 50 0 CFAALN COCCN(Cc1ccccc1)C(=O)C(F)C(F)(F)F ZINC000225471602 382816780 /nfs/dbraw/zinc/81/67/80/382816780.db2.gz JIJWQTSJVGNTMT-LLVKDONJSA-N 0 2 293.260 2.562 50 0 CFAALN COC(=O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1 ZINC000034354758 291995603 /nfs/dbraw/zinc/99/56/03/291995603.db2.gz DNQDFGYHUHRIHR-UHFFFAOYSA-N 0 2 272.087 2.622 50 0 CFAALN CCOc1ccc(-c2nc3ccc(O)cc3c(=O)o2)cc1 ZINC000004941774 170043197 /nfs/dbraw/zinc/04/31/97/170043197.db2.gz DISVTSUGFRCNAV-UHFFFAOYSA-N 0 2 283.283 2.959 50 0 CFAALN COc1ccccc1-c1coc2cc(O)cc(=O)c-2c1O ZINC000006556138 170212742 /nfs/dbraw/zinc/21/27/42/170212742.db2.gz DCUDWBFIVIMNPA-UHFFFAOYSA-N 0 2 284.267 2.880 50 0 CFAALN COc1ccccc1-c1coc2cc(O)cc(O)c2c1=O ZINC000006556138 170212743 /nfs/dbraw/zinc/21/27/43/170212743.db2.gz DCUDWBFIVIMNPA-UHFFFAOYSA-N 0 2 284.267 2.880 50 0 CFAALN CCn1cc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cn1 ZINC000006699299 170228075 /nfs/dbraw/zinc/22/80/75/170228075.db2.gz KESAEDWGNOZKHZ-UHFFFAOYSA-N 0 2 299.783 2.666 50 0 CFAALN Cc1ccc(NS(=O)(=O)c2cc(C)ccc2C)nc1 ZINC000006706600 170231229 /nfs/dbraw/zinc/23/12/29/170231229.db2.gz VLOTVOJUDIBWIZ-UHFFFAOYSA-N 0 2 276.361 2.808 50 0 CFAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(F)cc1C ZINC000007382011 170281377 /nfs/dbraw/zinc/28/13/77/170281377.db2.gz GHUHPCRAEDAECX-UHFFFAOYSA-N 0 2 284.312 2.540 50 0 CFAALN CCOc1ccccc1-c1nc2ccc(O)cc2c(=O)o1 ZINC000008186217 170323503 /nfs/dbraw/zinc/32/35/03/170323503.db2.gz LABOZRGHRPZLQO-UHFFFAOYSA-N 0 2 283.283 2.959 50 0 CFAALN O=c1ccc(=O)n(CN(c2ccccc2)c2ccccc2)[nH]1 ZINC000008659853 170344144 /nfs/dbraw/zinc/34/41/44/170344144.db2.gz ZFMLKWCZAUEDOS-UHFFFAOYSA-N 0 2 293.326 2.745 50 0 CFAALN Cc1ccccc1NC(=O)c1c(O)c2ccccc2[nH]c1=O ZINC000009109788 170363662 /nfs/dbraw/zinc/36/36/62/170363662.db2.gz YBNKCLLRGFCWNM-UHFFFAOYSA-N 0 2 294.310 2.794 50 0 CFAALN COc1cc2cc(C(=O)c3ccccc3O)c[nH]c-2cc1=O ZINC000009644679 170383586 /nfs/dbraw/zinc/38/35/86/170383586.db2.gz UFMQYDDNNZCBGJ-UHFFFAOYSA-N 0 2 295.294 2.886 50 0 CFAALN O=S(=O)(Nc1cccc2n[nH]cc21)c1ccccc1F ZINC000038053140 174064874 /nfs/dbraw/zinc/06/48/74/174064874.db2.gz TZOYMJMSTRCQGJ-UHFFFAOYSA-N 0 2 291.307 2.503 50 0 CFAALN Cc1cccc(-c2nnc(-c3ccccc3)c(=O)[nH]2)c1N ZINC000071922030 176301200 /nfs/dbraw/zinc/30/12/00/176301200.db2.gz YMURHTIXVGUPOY-UHFFFAOYSA-N 0 2 278.315 2.802 50 0 CFAALN CC(C)CNc1nc(Nc2ccc(C(=O)[O-])cc2)cc[nH+]1 ZINC000096693747 185109576 /nfs/dbraw/zinc/10/95/76/185109576.db2.gz FRPNAOACPNUSAQ-UHFFFAOYSA-N 0 2 286.335 2.986 50 0 CFAALN COc1ccc(NS(=O)(=O)c2cccs2)cc1OC ZINC000000241845 371565647 /nfs/dbraw/zinc/56/56/47/371565647.db2.gz BZAJZQQRKMMRTB-UHFFFAOYSA-N 0 2 299.373 2.566 50 0 CFAALN Cc1csc(NS(=O)(=O)c2cccc(Cl)c2)n1 ZINC000000366735 371597272 /nfs/dbraw/zinc/59/72/72/371597272.db2.gz BNJVFKDCKMSVLN-UHFFFAOYSA-N 0 2 288.781 2.906 50 0 CFAALN COc1cccc(NS(=O)(=O)c2ccccc2F)c1 ZINC000000465518 371623252 /nfs/dbraw/zinc/62/32/52/371623252.db2.gz VSLLCEHKTVIDHM-UHFFFAOYSA-N 0 2 281.308 2.635 50 0 CFAALN O=c1cc(O)cc2oc(-c3ccccc3)cc(O)c1-2 ZINC000003872070 371820737 /nfs/dbraw/zinc/82/07/37/371820737.db2.gz RTIXKCRFFJGDFG-UHFFFAOYSA-N 0 2 254.241 2.871 50 0 endogenous,in-man CFAALN O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 ZINC000003872070 371820744 /nfs/dbraw/zinc/82/07/44/371820744.db2.gz RTIXKCRFFJGDFG-UHFFFAOYSA-N 0 2 254.241 2.871 50 0 endogenous,in-man CFAALN O=C([O-])[C@@H]1CS[C@H](c2ccc(Cl)c(Cl)c2)[NH2+]1 ZINC000003910407 371825835 /nfs/dbraw/zinc/82/58/35/371825835.db2.gz JFVLZAPPBGHGBP-DTWKUNHWSA-N 0 2 278.160 2.782 50 0 CFAALN CCOC(=O)Cc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1 ZINC000004776076 371875865 /nfs/dbraw/zinc/87/58/65/371875865.db2.gz MWTOKWFXAHVLMA-UHFFFAOYSA-N 0 2 299.252 2.596 50 0 CFAALN Cc1ccc(CNc2nnc(-c3ccccc3)c(=O)[nH]2)cc1 ZINC000011905839 371936936 /nfs/dbraw/zinc/93/69/36/371936936.db2.gz ZEBNWRGTCJEYJB-UHFFFAOYSA-N 0 2 292.342 2.752 50 0 CFAALN O=C([O-])[C@H]([NH2+]Cc1ccco1)c1c[nH]c2ccccc21 ZINC000012323307 371952212 /nfs/dbraw/zinc/95/22/12/371952212.db2.gz DMPXJPZIWVOWAV-CQSZACIVSA-N 0 2 270.288 2.676 50 0 CFAALN O=c1nc(CN2CCc3ccccc32)[nH]c2ccsc21 ZINC000016480109 372106844 /nfs/dbraw/zinc/10/68/44/372106844.db2.gz HYJZBZMHUDTOKF-UHFFFAOYSA-N 0 2 283.356 2.547 50 0 CFAALN S=c1[nH]nc(CSCCOc2ccccc2)o1 ZINC000015919727 372094700 /nfs/dbraw/zinc/09/47/00/372094700.db2.gz HVKUSVHBPOMZMT-UHFFFAOYSA-N 0 2 268.363 2.671 50 0 CFAALN O=c1nc(CSc2ccc(O)cc2)[nH]c2ccsc21 ZINC000037995704 372754124 /nfs/dbraw/zinc/75/41/24/372754124.db2.gz MMYFPSRCMSOSDM-UHFFFAOYSA-N 0 2 290.369 2.983 50 0 CFAALN COc1cc(Cl)ccc1S(=O)(=O)Nc1ccccn1 ZINC000041091760 372813442 /nfs/dbraw/zinc/81/34/42/372813442.db2.gz APEKHJOMWBMGNV-UHFFFAOYSA-N 0 2 298.751 2.544 50 0 CFAALN CC(C)Oc1ccc([C@H](C(=O)[O-])[NH+]2CCSCC2)cc1 ZINC000055386418 373548903 /nfs/dbraw/zinc/54/89/03/373548903.db2.gz IDOSNIPTBHHIMQ-CQSZACIVSA-N 0 2 295.404 2.648 50 0 CFAALN O=S(=O)(Nc1ccc(F)cn1)c1ccc2c(c1)CCC2 ZINC000069675357 374084965 /nfs/dbraw/zinc/08/49/65/374084965.db2.gz RQKYUSMCLCTJFV-UHFFFAOYSA-N 0 2 292.335 2.510 50 0 CFAALN Cc1cc(C(=O)Nc2ccc3nn[nH]c3c2)c(C)n1C1CC1 ZINC000089575631 374924430 /nfs/dbraw/zinc/92/44/30/374924430.db2.gz IZIAUPNBVGJIFC-UHFFFAOYSA-N 0 2 295.346 2.963 50 0 CFAALN O=C1CSC(c2cccnc2)N1Cc1ccc(F)cc1 ZINC000000103900 169537560 /nfs/dbraw/zinc/53/75/60/169537560.db2.gz CYXIJQSXLATVAI-OAHLLOKOSA-N 0 2 288.347 2.995 50 0 CFAALN CC1(C)C[N@H+](CCn2cc[nH+]c2)Cc2ccccc2O1 ZINC000377547070 382289472 /nfs/dbraw/zinc/28/94/72/382289472.db2.gz ZCTUTATUNKCOKM-UHFFFAOYSA-N 0 2 271.364 2.556 50 0 CFAALN Cc1nsc(NCc2ccc3c(c2)nc(C2CC2)n3C)n1 ZINC000328598340 382551970 /nfs/dbraw/zinc/55/19/70/382551970.db2.gz LNJFRPKOFQQWSP-UHFFFAOYSA-N 0 2 299.403 2.645 50 0 CFAALN Cc1nc(=NCc2ccc3c(c2)nc(C2CC2)n3C)s[nH]1 ZINC000328598340 382551975 /nfs/dbraw/zinc/55/19/75/382551975.db2.gz LNJFRPKOFQQWSP-UHFFFAOYSA-N 0 2 299.403 2.645 50 0 CFAALN CC(C)[N@@H+](Cc1cccc(C(=O)[O-])c1)CC(F)F ZINC000263226404 383656883 /nfs/dbraw/zinc/65/68/83/383656883.db2.gz CGQDRFQKFARPGZ-UHFFFAOYSA-N 0 2 257.280 2.860 50 0 CFAALN CC(C)[N@H+](Cc1cccc(C(=O)[O-])c1)CC(F)F ZINC000263226404 383656884 /nfs/dbraw/zinc/65/68/84/383656884.db2.gz CGQDRFQKFARPGZ-UHFFFAOYSA-N 0 2 257.280 2.860 50 0 CFAALN CC(C)c1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000000114868 393446145 /nfs/dbraw/zinc/44/61/45/393446145.db2.gz WCYRKNHNKLUIHW-NWDGAFQWSA-N 0 2 251.351 2.598 50 0 CFAALN CC(C)c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1 ZINC000000114860 393446875 /nfs/dbraw/zinc/44/68/75/393446875.db2.gz WCYRKNHNKLUIHW-VXGBXAGGSA-N 0 2 251.351 2.598 50 0 CFAALN COc1ccc([C@@H]2OC(=O)C=C2Br)cc1 ZINC000006170541 170180355 /nfs/dbraw/zinc/18/03/55/170180355.db2.gz ZBZWVGNHJHDIEH-NSHDSACASA-N 0 2 269.094 2.572 50 0 CFAALN O=S(=O)(Nc1cccc(F)c1)c1ccc(F)cc1F ZINC000007402276 170282954 /nfs/dbraw/zinc/28/29/54/170282954.db2.gz DFSGCMBXVBHZHT-UHFFFAOYSA-N 0 2 287.262 2.905 50 0 CFAALN O=C1C[C@@H](c2n[nH]c(=S)o2)CN1c1ccc(Cl)cc1 ZINC000007615727 170294238 /nfs/dbraw/zinc/29/42/38/170294238.db2.gz IZIVVLIXQRXJBZ-SSDOTTSWSA-N 0 2 295.751 2.532 50 0 CFAALN CC[C@H](C)Sc1nc(O)cc(=O)n1-c1ccccc1 ZINC000008572943 170341454 /nfs/dbraw/zinc/34/14/54/170341454.db2.gz FXVTVSOUVXVCNW-JTQLQIEISA-N 0 2 276.361 2.829 50 0 CFAALN O=c1[nH]c(NC2CCCCC2)nnc1Cc1ccccc1 ZINC000008666487 170344912 /nfs/dbraw/zinc/34/49/12/170344912.db2.gz ZWWXWDCWYUKXAM-UHFFFAOYSA-N 0 2 284.363 2.913 50 0 aggregator CFAALN CN(Cc1ccsc1)Cc1nc(=O)c2sccc2[nH]1 ZINC000008707230 170348284 /nfs/dbraw/zinc/34/82/84/170348284.db2.gz XSQVEFKAXCEUFC-UHFFFAOYSA-N 0 2 291.401 2.678 50 0 CFAALN O=C([O-])c1ccc2c(c1)[nH+]cn2Cc1ccccc1 ZINC000021516605 171312914 /nfs/dbraw/zinc/31/29/14/171312914.db2.gz RBFKLENWRJKDSC-UHFFFAOYSA-N 0 2 252.273 2.783 50 0 CFAALN CC(C)(C)c1[nH][nH]c(=O)c1C(=O)Nc1ccccc1 ZINC000071289280 176110672 /nfs/dbraw/zinc/11/06/72/176110672.db2.gz CSOUDBWQGJWQEK-UHFFFAOYSA-N 0 2 259.309 2.665 50 0 CFAALN CC(C)(C)OC(=O)N1CCC(c2n[nH]c(=S)o2)CC1 ZINC000007952240 278382851 /nfs/dbraw/zinc/38/28/51/278382851.db2.gz DPIGHPFYIMFVKU-UHFFFAOYSA-N 0 2 285.369 2.847 50 0 CFAALN O=C([O-])CCC[N@@H+]1CCO[C@H](c2ccccc2Cl)C1 ZINC000116392826 534488429 /nfs/dbraw/zinc/48/84/29/534488429.db2.gz FKGKURIWKBDKQF-ZDUSSCGKSA-N 0 2 283.755 2.578 50 0 CFAALN O=C([O-])CCC[N@H+]1CCO[C@H](c2ccccc2Cl)C1 ZINC000116392826 534488439 /nfs/dbraw/zinc/48/84/39/534488439.db2.gz FKGKURIWKBDKQF-ZDUSSCGKSA-N 0 2 283.755 2.578 50 0 CFAALN O=C(Nc1cc(Cl)cc(Cl)c1O)[C@@H]1CCCO1 ZINC000095983100 185054521 /nfs/dbraw/zinc/05/45/21/185054521.db2.gz OMJLPSGQSGMNSL-VIFPVBQESA-N 0 2 276.119 2.817 50 0 CFAALN CC(=O)Nc1ccccc1NS(=O)(=O)c1cccs1 ZINC000012379777 346231305 /nfs/dbraw/zinc/23/13/05/346231305.db2.gz AOXVHUOTCWJQLK-UHFFFAOYSA-N 0 2 296.373 2.507 50 0 CFAALN CCSC[C@@H](C)N(C)C(=O)c1cc(F)c(O)c(F)c1 ZINC000097377213 347709225 /nfs/dbraw/zinc/70/92/25/347709225.db2.gz RDMXLAQPZYSGJA-MRVPVSSYSA-N 0 2 289.347 2.884 50 0 CFAALN O=C([O-])[C@@H]1CS[C@@H](c2cccc3ccccc32)[NH2+]1 ZINC000000138361 371539571 /nfs/dbraw/zinc/53/95/71/371539571.db2.gz WSGHWUWDWJRTFR-STQMWFEESA-N 0 2 259.330 2.628 50 0 CFAALN CCn1cc(C(=O)O)c(=O)c2cc(-c3ccco3)ccc21 ZINC000000448090 371615866 /nfs/dbraw/zinc/61/58/66/371615866.db2.gz IKDLXOCVUWBNMT-UHFFFAOYSA-N 0 2 283.283 2.980 50 0 CFAALN O=C(NC(=O)c1ccccc1)Oc1ccc(F)cc1 ZINC000000291444 371579744 /nfs/dbraw/zinc/57/97/44/371579744.db2.gz JFVWIXNCQVXDRL-UHFFFAOYSA-N 0 2 259.236 2.755 50 0 CFAALN COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C ZINC000000310057 371584735 /nfs/dbraw/zinc/58/47/35/371584735.db2.gz NXGZROGLBMTUIV-UHFFFAOYSA-N 0 2 292.360 2.508 50 0 CFAALN COc1cccc(-c2nc3ccc(O)cc3c(=O)o2)c1 ZINC000000613809 371645687 /nfs/dbraw/zinc/64/56/87/371645687.db2.gz NCSDHOZXWABQGA-UHFFFAOYSA-N 0 2 269.256 2.569 50 0 CFAALN Cc1nc(CSc2nc(C(F)(F)F)n[nH]2)cs1 ZINC000001047497 371658117 /nfs/dbraw/zinc/65/81/17/371658117.db2.gz UOIFESBWLDVFTM-UHFFFAOYSA-N 0 2 280.300 2.881 50 0 CFAALN Cc1cc(F)ccc1NS(=O)(=O)c1cccs1 ZINC000003420082 371798269 /nfs/dbraw/zinc/79/82/69/371798269.db2.gz ATMXTCRMIWPJAR-UHFFFAOYSA-N 0 2 271.338 2.996 50 0 CFAALN O=c1cnnc(SCc2ccc(Br)cc2)[nH]1 ZINC000004248978 371844308 /nfs/dbraw/zinc/84/43/08/371844308.db2.gz KGUVOWHUVPLHPP-UHFFFAOYSA-N 0 2 298.165 2.632 50 0 CFAALN CC[C@@]1(C)Cc2c(sc3[nH]c(=S)n(C)c(=O)c32)CO1 ZINC000005719181 371884269 /nfs/dbraw/zinc/88/42/69/371884269.db2.gz MUVGVQXOGWONJA-ZDUSSCGKSA-N 0 2 296.417 2.899 50 0 CFAALN 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50 0 CFAALN Cc1ccc(-c2nc(C[N@@H+]3CCC[C@@H]3C(=O)[O-])co2)cc1 ZINC000035302983 172117251 /nfs/dbraw/zinc/11/72/51/172117251.db2.gz IQONUUCLDBIMDD-CQSZACIVSA-N 0 2 286.331 2.699 50 0 CFAALN Cc1ccc(-c2nc(C[N@H+]3CCC[C@@H]3C(=O)[O-])co2)cc1 ZINC000035302983 172117252 /nfs/dbraw/zinc/11/72/52/172117252.db2.gz IQONUUCLDBIMDD-CQSZACIVSA-N 0 2 286.331 2.699 50 0 CFAALN CC(C)(C)OC(=O)N1CCC[C@H]1c1n[nH]c(=S)o1 ZINC000003882642 278395638 /nfs/dbraw/zinc/39/56/38/278395638.db2.gz VGGMWALYBMDYCA-ZETCQYMHSA-N 0 2 271.342 2.804 50 0 CFAALN