smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1O ZINC000034627486 344941072 /nfs/dbraw/zinc/94/10/72/344941072.db2.gz MUWUWWPOGHFRDX-UHFFFAOYSA-N -1 1 274.160 3.013 50 0 CGAAMM CCCc1ccc(OCC(=O)c2ccc([O-])cc2O)cc1 ZINC000000043983 368277240 /nfs/dbraw/zinc/27/72/40/368277240.db2.gz RNUPTWHEMHRALC-UHFFFAOYSA-N -1 1 286.327 3.312 50 0 CGAAMM CC[C@@H](C)Oc1ccccc1C=C1SC(=O)[N-]C1=O ZINC000001012928 368400013 /nfs/dbraw/zinc/40/00/13/368400013.db2.gz PUJHCZIRJONOTJ-YXYQAXARSA-N -1 1 277.345 3.188 50 0 CGAAMM O=C([O-])[C@@H]1CCCN1Cc1cc(Cl)ccc1Cl ZINC000003747815 368517949 /nfs/dbraw/zinc/51/79/49/368517949.db2.gz BTLQILVYWWZNGY-NSHDSACASA-N -1 1 274.147 3.042 50 0 CGAAMM COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)c([O-])c1 ZINC000010321461 368580047 /nfs/dbraw/zinc/58/00/47/368580047.db2.gz RLJYRSZAVCNEDY-UHFFFAOYSA-N -1 1 295.697 3.446 50 0 CGAAMM Cc1cc(=O)[n-]c(Nc2ccc(C(C)(C)C)cc2)n1 ZINC000012112769 368604158 /nfs/dbraw/zinc/60/41/58/368604158.db2.gz YVSZVBMZZNDKDU-UHFFFAOYSA-N -1 1 257.337 3.119 50 0 CGAAMM CCCO[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2[O-])C1 ZINC000042425310 369221023 /nfs/dbraw/zinc/22/10/23/369221023.db2.gz RARKJCREQUWNSJ-GFCCVEGCSA-N -1 1 297.782 3.077 50 0 CGAAMM C[C@@H](c1ccc(Cl)c(Cl)c1)N1CC[C@@H](C(=O)[O-])C1 ZINC000226445106 376360035 /nfs/dbraw/zinc/36/00/35/376360035.db2.gz QSZMNIGHGSIAIU-WCBMZHEXSA-N -1 1 288.174 3.461 50 0 CGAAMM [O-][C@]1(C(F)(F)F)CC(c2ccc3ccccc3c2)=NO1 ZINC000000061021 285374698 /nfs/dbraw/zinc/37/46/98/285374698.db2.gz LWSREXGTQFTMKI-CYBMUJFWSA-N -1 1 281.233 3.215 50 0 CGAAMM O=c1cc(CSc2nc3ccccc3s2)[n-][nH]1 ZINC000004810121 170020705 /nfs/dbraw/zinc/02/07/05/170020705.db2.gz AGTVHILLODIPKA-UHFFFAOYSA-N -1 1 263.347 3.017 50 0 CGAAMM CCn1c(CCCc2ccc(OC)c(C)c2)n[n-]c1=S ZINC000005909221 170153810 /nfs/dbraw/zinc/15/38/10/170153810.db2.gz GVPSTMOLMZIYOH-UHFFFAOYSA-N -1 1 291.420 3.453 50 0 CGAAMM Cc1n[n-]c(=S)n1NCc1ccc(Cl)cc1Cl ZINC000005982121 170165434 /nfs/dbraw/zinc/16/54/34/170165434.db2.gz UCRXCNGIQATXJY-UHFFFAOYSA-N -1 1 289.191 3.300 50 0 CGAAMM Cc1cccc(-n2nc3oc4cc([O-])ccc4cc-3c2=O)c1 ZINC000035240744 172078281 /nfs/dbraw/zinc/07/82/81/172078281.db2.gz HOQQVYODDBEUAW-UHFFFAOYSA-N -1 1 292.294 3.098 50 0 CGAAMM CCc1nnc([N-]C(=O)c2ccc(-c3ccco3)o2)s1 ZINC000072243257 176349715 /nfs/dbraw/zinc/34/97/15/176349715.db2.gz UOVRXOYHCCXNTD-UHFFFAOYSA-N -1 1 289.316 3.206 50 0 CGAAMM O=C(Cc1c[nH]c2ccccc12)Nc1c([O-])cccc1F ZINC000078806998 177391123 /nfs/dbraw/zinc/39/11/23/177391123.db2.gz TYQZFDTVQCQULY-UHFFFAOYSA-N -1 1 284.290 3.194 50 0 CGAAMM O=C1[N-]C(=S)SC1=Cc1cnc(-c2ccccc2)nc1 ZINC000048578923 416454215 /nfs/dbraw/zinc/45/42/15/416454215.db2.gz WBEUZEFTXOOOCH-WDZFZDKYSA-N -1 1 299.380 3.473 50 0 CGAAMM CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2C(F)(F)F ZINC000079480624 278142033 /nfs/dbraw/zinc/14/20/33/278142033.db2.gz DIPZJWNKNDMGMI-ZETCQYMHSA-N -1 1 295.286 3.108 50 0 CGAAMM Cc1c(-c2ccccc2)nc(-c2ccccc2)[n-]c1=O ZINC000008855189 278581351 /nfs/dbraw/zinc/58/13/51/278581351.db2.gz OUTKMWAYIDLESC-UHFFFAOYSA-N -1 1 262.312 3.412 50 0 CGAAMM COc1cccc(S(=O)(=O)[N-]c2ccc(C)cc2C)c1 ZINC000074934507 345488211 /nfs/dbraw/zinc/48/82/11/345488211.db2.gz ATVCSGRWLXRRRQ-UHFFFAOYSA-N -1 1 291.372 3.113 50 0 CGAAMM COc1cccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)c1 ZINC000074934510 345488073 /nfs/dbraw/zinc/48/80/73/345488073.db2.gz SDWDNVDXARSOGS-UHFFFAOYSA-N -1 1 291.372 3.113 50 0 CGAAMM Cc1cc(S(=O)(=O)[N-]c2cccc(O)c2)ccc1Cl ZINC000230514969 346321561 /nfs/dbraw/zinc/32/15/61/346321561.db2.gz KVKAKZPSQBQDRX-UHFFFAOYSA-N -1 1 297.763 3.155 50 0 CGAAMM Cc1ccc([O-])c(C(=O)c2cnn(-c3ccccc3)c2)c1 ZINC000000057709 368279959 /nfs/dbraw/zinc/27/99/59/368279959.db2.gz VYXJMOPDZFQVSZ-UHFFFAOYSA-N -1 1 278.311 3.117 50 0 CGAAMM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccccc1 ZINC000000293994 368334854 /nfs/dbraw/zinc/33/48/54/368334854.db2.gz NRCQXFJDFRLCCW-UHFFFAOYSA-N -1 1 261.346 3.104 50 0 CGAAMM CCS(=O)(=O)[N-]c1ccccc1Oc1ccccc1 ZINC000000475071 368375280 /nfs/dbraw/zinc/37/52/80/368375280.db2.gz ORDQVFJZMQEHCO-UHFFFAOYSA-N -1 1 277.345 3.241 50 0 CGAAMM CCOc1ccccc1NC(=O)c1ccccc1[O-] ZINC000000493060 368379130 /nfs/dbraw/zinc/37/91/30/368379130.db2.gz CFHAGUUZEDUZEW-UHFFFAOYSA-N -1 1 257.289 3.043 50 0 CGAAMM CCn1c(Cc2ccc(Cl)cc2)n[n-]c1=S ZINC000002518750 368460299 /nfs/dbraw/zinc/46/02/99/368460299.db2.gz MHQJBBXIVRRAOJ-UHFFFAOYSA-N -1 1 253.758 3.205 50 0 CGAAMM O=c1[n-]c(=S)[nH]nc1Cc1ccc(Cl)c(Cl)c1 ZINC000003250169 368498914 /nfs/dbraw/zinc/49/89/14/368498914.db2.gz ZIRHQXZFHDVTDF-UHFFFAOYSA-N -1 1 288.159 3.137 50 0 CGAAMM CCc1cccc([N-]S(=O)(=O)c2cccc(C)c2)c1 ZINC000003329038 368503005 /nfs/dbraw/zinc/50/30/05/368503005.db2.gz CRDRSSSCLJPFCY-UHFFFAOYSA-N -1 1 275.373 3.358 50 0 CGAAMM O=C(NC1CCCC1)c1cc2ccccc2cc1[O-] ZINC000002880842 368483549 /nfs/dbraw/zinc/48/35/49/368483549.db2.gz BKNBEOLPIHQBIY-UHFFFAOYSA-N -1 1 255.317 3.218 50 0 CGAAMM O=[P@]([O-])(O)[C@H](Nc1ccccc1)c1ccc(F)cc1 ZINC000012526541 368615849 /nfs/dbraw/zinc/61/58/49/368615849.db2.gz BHDKPDQQANNKRK-ZDUSSCGKSA-N -1 1 281.223 3.114 50 0 CGAAMM CCSc1nc(C)c(Cc2ccc(OC)cc2)c(=O)[n-]1 ZINC000016489476 368713290 /nfs/dbraw/zinc/71/32/90/368713290.db2.gz QEILCJIXVAHFMP-UHFFFAOYSA-N -1 1 290.388 3.202 50 0 CGAAMM O=C(NCc1ccnc2ccccc12)c1ccc([O-])cc1F ZINC000097232602 370235069 /nfs/dbraw/zinc/23/50/69/370235069.db2.gz CIFKYALOYQHSIS-UHFFFAOYSA-N -1 1 296.301 3.010 50 0 CGAAMM [O-]c1ccc(I)cc1C(F)(F)F ZINC000095080322 296591605 /nfs/dbraw/zinc/59/16/05/296591605.db2.gz MHXCSGNJJHAYTN-UHFFFAOYSA-N -1 1 288.006 3.016 50 0 CGAAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000002536867 286267251 /nfs/dbraw/zinc/26/72/51/286267251.db2.gz ORGCJYCWFZQEFX-RMKNXTFCSA-N -1 1 251.332 3.024 50 0 CGAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(F)c2)cc1C ZINC000006315887 170190606 /nfs/dbraw/zinc/19/06/06/170190606.db2.gz WNVAMAVELZMAJC-UHFFFAOYSA-N -1 1 279.336 3.243 50 0 CGAAMM O=c1oc2c(cc([O-])cc2-c2ccccc2F)s1 ZINC000006728011 170233634 /nfs/dbraw/zinc/23/36/34/170233634.db2.gz QEJAMALBOCHECS-UHFFFAOYSA-N -1 1 262.261 3.366 50 0 CGAAMM Cc1cc([N-]C(=O)c2cc(-c3ccc(F)cc3)no2)no1 ZINC000006872449 170251604 /nfs/dbraw/zinc/25/16/04/170251604.db2.gz IZMGLGZMBJICNC-UHFFFAOYSA-N -1 1 287.250 3.029 50 0 CGAAMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000007052175 170264291 /nfs/dbraw/zinc/26/42/91/170264291.db2.gz GFTONPNHQSKRLM-UHFFFAOYSA-N -1 1 297.326 3.382 50 0 CGAAMM COc1cccc([N-]S(=O)(=O)c2cc(C)ccc2C)c1 ZINC000007052963 170264438 /nfs/dbraw/zinc/26/44/38/170264438.db2.gz NCDDREDEPRSUBS-UHFFFAOYSA-N -1 1 291.372 3.113 50 0 CGAAMM CCCCc1c(C)nc(Nc2ccc(OC)cc2)[n-]c1=O ZINC000008685286 170345547 /nfs/dbraw/zinc/34/55/47/170345547.db2.gz GOKWQSVCHXLJHM-UHFFFAOYSA-N -1 1 287.363 3.173 50 0 CGAAMM Cc1nsc2ncc(C(=O)c3cc(C)ccc3[O-])cc12 ZINC000009644710 170383365 /nfs/dbraw/zinc/38/33/65/170383365.db2.gz ZLIRNDWTYCTVLB-UHFFFAOYSA-N -1 1 284.340 3.245 50 0 CGAAMM O=c1[n-]c(SCc2cccc(Cl)c2)nc2[nH]cnc21 ZINC000010003266 170395114 /nfs/dbraw/zinc/39/51/14/170395114.db2.gz HAJCGUUELBBTTP-UHFFFAOYSA-N -1 1 292.751 3.004 50 0 CGAAMM CC1(C(=O)Nc2cccc([O-])c2Br)CCC1 ZINC000585087667 799675591 /nfs/dbraw/zinc/67/55/91/799675591.db2.gz DSGFVDDRMXPNFG-UHFFFAOYSA-N -1 1 284.153 3.283 50 0 CGAAMM Cc1ccc(C)c(OCC(=O)c2ccc([O-])cc2O)c1C ZINC000001792407 230367104 /nfs/dbraw/zinc/36/71/04/230367104.db2.gz XYMLEQCHVMWMSZ-UHFFFAOYSA-N -1 1 286.327 3.285 50 0 CGAAMM CCCC(=O)c1cc(Br)cc(F)c1[O-] ZINC000052068477 345096390 /nfs/dbraw/zinc/09/63/90/345096390.db2.gz BXDXHQVNDJWZSV-UHFFFAOYSA-N -1 1 261.090 3.277 50 0 CGAAMM CCc1ccc(C(=O)c2c[n-]c3ccccc3c2=O)cc1 ZINC000000248777 368324809 /nfs/dbraw/zinc/32/48/09/368324809.db2.gz ZYGILILGGPTPOW-UHFFFAOYSA-N -1 1 277.323 3.322 50 0 CGAAMM C[C@@H]([N-]C(=O)C(Cl)(Cl)Cl)c1ccccc1 ZINC000000300994 368335411 /nfs/dbraw/zinc/33/54/11/368335411.db2.gz MLPBRYIRQQFZHW-SSDOTTSWSA-N -1 1 266.555 3.234 50 0 CGAAMM O=C(Cc1ccc2cccnc2c1)c1ccc([O-])cc1O ZINC000000517969 368382858 /nfs/dbraw/zinc/38/28/58/368382858.db2.gz JGGAMHOLNQQBQX-UHFFFAOYSA-N -1 1 279.295 3.071 50 0 biogenic CGAAMM O=C(Nc1nccs1)c1cc2ccccc2cc1[O-] ZINC000001759667 368438038 /nfs/dbraw/zinc/43/80/38/368438038.db2.gz RBEJDFMKOKZESQ-UHFFFAOYSA-N -1 1 270.313 3.254 50 0 CGAAMM CN(Cc1cccnc1)C(=O)c1cc2ccccc2cc1[O-] ZINC000032967302 368955093 /nfs/dbraw/zinc/95/50/93/368955093.db2.gz VZYCQSJHJQCBIA-UHFFFAOYSA-N -1 1 292.338 3.213 50 0 CGAAMM CN(Cc1cccc(Cl)c1)Cc1ncccc1C(=O)[O-] ZINC000065509357 369681422 /nfs/dbraw/zinc/68/14/22/369681422.db2.gz FMORGGUXISOMRV-UHFFFAOYSA-N -1 1 290.750 3.065 50 0 CGAAMM O=C(Nc1cccnc1)Nc1ccc([O-])c(Cl)c1 ZINC000192203187 375712085 /nfs/dbraw/zinc/71/20/85/375712085.db2.gz FTIREDRIOMSBOO-UHFFFAOYSA-N -1 1 263.684 3.085 50 0 CGAAMM C[C@H](c1ccc(Cl)c(Cl)c1)N1CC[C@@H](C(=O)[O-])C1 ZINC000226445110 376359701 /nfs/dbraw/zinc/35/97/01/376359701.db2.gz QSZMNIGHGSIAIU-PSASIEDQSA-N -1 1 288.174 3.461 50 0 CGAAMM COc1cccc(-c2cc(=O)oc3cc([O-])ccc32)c1 ZINC000253471369 377695460 /nfs/dbraw/zinc/69/54/60/377695460.db2.gz QJNVCLNTGRESDQ-UHFFFAOYSA-N -1 1 268.268 3.174 50 0 CGAAMM O=C([O-])C[C@H]1CCCCN1Cc1ccc(F)cc1Cl ZINC000038027700 391982299 /nfs/dbraw/zinc/98/22/99/391982299.db2.gz UHZLQQHZPRQMQT-GFCCVEGCSA-N -1 1 285.746 3.308 50 0 CGAAMM Cc1nc(-c2n[nH]c(=S)[n-]2)c(-c2ccccc2)s1 ZINC000005982128 170165486 /nfs/dbraw/zinc/16/54/86/170165486.db2.gz CSXVGBFFHJDIFM-UHFFFAOYSA-N -1 1 274.374 3.192 50 0 CGAAMM Cc1nc(-c2n[n-]c(=S)[nH]2)c(-c2ccccc2)s1 ZINC000005982128 170165487 /nfs/dbraw/zinc/16/54/87/170165487.db2.gz CSXVGBFFHJDIFM-UHFFFAOYSA-N -1 1 274.374 3.192 50 0 CGAAMM CCn1c(CNc2cccc(Cl)c2)n[n-]c1=S ZINC000006519965 170208815 /nfs/dbraw/zinc/20/88/15/170208815.db2.gz WKDIWNGUSNOHKX-UHFFFAOYSA-N -1 1 268.773 3.226 50 0 CGAAMM O=C([O-])c1ccc(CNCc2ccccc2Cl)s1 ZINC000006806447 170245144 /nfs/dbraw/zinc/24/51/44/170245144.db2.gz QLVFPHVCTGUCRW-UHFFFAOYSA-N -1 1 281.764 3.390 50 0 CGAAMM C[C@H](NC(=O)c1cc2ccccc2cc1[O-])c1cccnc1 ZINC000008025120 170314570 /nfs/dbraw/zinc/31/45/70/170314570.db2.gz BHZOYABBOXQWAO-LBPRGKRZSA-N -1 1 292.338 3.431 50 0 CGAAMM O=C([O-])[C@H]1CCCN1Cc1cc(Cl)ccc1Cl ZINC000087761441 330374273 /nfs/dbraw/zinc/37/42/73/330374273.db2.gz BTLQILVYWWZNGY-LLVKDONJSA-N -1 1 274.147 3.042 50 0 CGAAMM CCCC[C@@H](c1cccnc1)N(C)C(=O)c1ncccc1[O-] ZINC001506397441 937989527 /nfs/dbraw/zinc/98/95/27/937989527.db2.gz NCVSBLRALNLRKN-AWEZNQCLSA-N -1 1 299.374 3.186 50 0 CGAAMM CCC[C@]1(C(=O)[O-])CCCN(Cc2cc(C(C)C)on2)C1 ZINC000091769351 180249510 /nfs/dbraw/zinc/24/95/10/180249510.db2.gz QXTHBTGEFWYNJJ-INIZCTEOSA-N -1 1 294.395 3.265 50 0 CGAAMM Cn1c(CC(=O)c2ccc([O-])cc2O)nc2ccccc21 ZINC000106419121 186116768 /nfs/dbraw/zinc/11/67/68/186116768.db2.gz NGQFQIAEDHHOQX-DHDCSXOGSA-N -1 1 282.299 3.041 50 0 CGAAMM O=C([N-]C(=O)C(F)(F)F)Nc1cccc2ccccc21 ZINC000000108005 368292440 /nfs/dbraw/zinc/29/24/40/368292440.db2.gz CXVFPAFVKKFTDI-UHFFFAOYSA-N -1 1 282.221 3.050 50 0 CGAAMM O=C(N=C([O-])Nc1cccc2ccccc21)C(F)(F)F ZINC000000108005 368292447 /nfs/dbraw/zinc/29/24/47/368292447.db2.gz CXVFPAFVKKFTDI-UHFFFAOYSA-N -1 1 282.221 3.050 50 0 CGAAMM CCOc1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000000383691 368354486 /nfs/dbraw/zinc/35/44/86/368354486.db2.gz JSMTXPQUZWIFQU-UHFFFAOYSA-N -1 1 291.372 3.195 50 0 CGAAMM CCc1ccc(S(=O)(=O)[N-]c2cccc(F)c2)cc1 ZINC000000472230 368374401 /nfs/dbraw/zinc/37/44/01/368374401.db2.gz HVVBOELKUWLKDD-UHFFFAOYSA-N -1 1 279.336 3.189 50 0 CGAAMM COc1ccccc1/C=C1/Oc2cc([O-])ccc2C1=O ZINC000000490606 368379018 /nfs/dbraw/zinc/37/90/18/368379018.db2.gz AUTVGGJLTZQXAE-OVCLIPMQSA-N -1 1 268.268 3.017 50 0 CGAAMM N=c1oc2cc([O-])ccc2cc1C(=O)Nc1ccc(F)cc1 ZINC000004141653 368533870 /nfs/dbraw/zinc/53/38/70/368533870.db2.gz YKZFLOSHBXMUDM-UHFFFAOYSA-N -1 1 298.273 3.009 50 0 CGAAMM COc1cccc(-c2n[n-]c(=S)n2Cc2ccco2)c1 ZINC000012483925 368614773 /nfs/dbraw/zinc/61/47/73/368614773.db2.gz FOCPCOHDBPAWSX-UHFFFAOYSA-N -1 1 287.344 3.258 50 0 CGAAMM 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O=C(Nc1cccnc1)c1ccc2ccccc2c1[O-] ZINC000004708919 170003009 /nfs/dbraw/zinc/00/30/09/170003009.db2.gz RGHJAJXSXKFTNJ-UHFFFAOYSA-N -1 1 264.284 3.193 50 0 CGAAMM Cc1ccccc1NC(=O)c1cc2ccc([O-])cc2oc1=N ZINC000005943178 170159743 /nfs/dbraw/zinc/15/97/43/170159743.db2.gz AGXRTJYSTVEZEY-UHFFFAOYSA-N -1 1 294.310 3.179 50 0 CGAAMM Cc1cc(C)cc([N-]S(=O)(=O)c2cccc(F)c2)c1 ZINC000007056355 170264980 /nfs/dbraw/zinc/26/49/80/170264980.db2.gz YMLSHVGIXWCDTD-UHFFFAOYSA-N -1 1 279.336 3.243 50 0 CGAAMM CCOc1cc(C(=O)N2CCC[C@H](C)C2)cc(Cl)c1[O-] ZINC000007777828 170301810 /nfs/dbraw/zinc/30/18/10/170301810.db2.gz QTRHKKCREMKXBH-JTQLQIEISA-N -1 1 297.782 3.316 50 0 CGAAMM CCCc1c(C)nc(SCc2ccccc2)[n-]c1=O ZINC000008767772 170354832 /nfs/dbraw/zinc/35/48/32/170354832.db2.gz GEBMUTQCWXNOGK-UHFFFAOYSA-N -1 1 274.389 3.323 50 0 CGAAMM CCc1ccc([O-])c(C(=O)c2cnc3snc(C)c3c2)c1 ZINC000010024868 170395880 /nfs/dbraw/zinc/39/58/80/170395880.db2.gz DYWSWHOATGHVSK-UHFFFAOYSA-N -1 1 298.367 3.499 50 0 CGAAMM CC1(C)CCc2c(cc([O-])c3c4c(c(=O)oc23)CCC4)O1 ZINC000005825840 278285556 /nfs/dbraw/zinc/28/55/56/278285556.db2.gz LSQSQFTTYHUURC-UHFFFAOYSA-N -1 1 286.327 3.091 50 0 biogenic CGAAMM Cc1ccc(-c2nc3c(c(=O)[n-]2)Cc2ccccc2O3)cc1 ZINC000020901824 280728192 /nfs/dbraw/zinc/72/81/92/280728192.db2.gz KEFDFFNYBMRYOG-UHFFFAOYSA-N -1 1 290.322 3.442 50 0 CGAAMM Cc1noc(-c2ccccc2)c1[N-]C(=O)c1cscn1 ZINC000097376113 329527133 /nfs/dbraw/zinc/52/71/33/329527133.db2.gz ABECXWHSRGJYML-UHFFFAOYSA-N -1 1 285.328 3.359 50 0 CGAAMM CN(C)c1ccc(C=C2SC(=S)[N-]C2=O)s1 ZINC000003305670 282280229 /nfs/dbraw/zinc/28/02/29/282280229.db2.gz DZGVNMQALFEYRG-FNORWQNLSA-N -1 1 270.404 3.143 50 0 CGAAMM CCC[C@@]1(C(=O)[O-])CCCN(Cc2cc(C(C)C)on2)C1 ZINC000091769354 180248953 /nfs/dbraw/zinc/24/89/53/180248953.db2.gz QXTHBTGEFWYNJJ-MRXNPFEDSA-N -1 1 294.395 3.265 50 0 CGAAMM O=C1[N-]C(=O)C(=Cc2csc(-c3ccccc3)n2)S1 ZINC000009871781 368576748 /nfs/dbraw/zinc/57/67/48/368576748.db2.gz IHKLLFQSXUJFIS-UXBLZVDNSA-N -1 1 288.353 3.134 50 0 CGAAMM O=C(NOCc1ccccc1)c1cc2ccccc2cc1[O-] ZINC000010318825 368579540 /nfs/dbraw/zinc/57/95/40/368579540.db2.gz SPEUQIJZWDYUJK-UHFFFAOYSA-N -1 1 293.322 3.407 50 0 CGAAMM CCCOc1ccccc1Nc1nc2c(c(=O)[n-]1)CCCC2 ZINC000011903461 368599525 /nfs/dbraw/zinc/59/95/25/368599525.db2.gz XQGZOPUFWSZZJQ-UHFFFAOYSA-N -1 1 299.374 3.181 50 0 CGAAMM O=C1C(=C([O-])c2ccccc2)CCC1=C(O)c1ccccc1 ZINC000100475175 370280021 /nfs/dbraw/zinc/28/00/21/370280021.db2.gz GKAMWXSVEFELHK-IYBDPMFKSA-N -1 1 292.334 3.348 50 0 CGAAMM O=C(Nc1cccc(Cl)c1)Nc1ncccc1[O-] ZINC000004542297 284349548 /nfs/dbraw/zinc/34/95/48/284349548.db2.gz LBFVVHJHSZCHBK-UHFFFAOYSA-N -1 1 263.684 3.085 50 0 CGAAMM Cc1cc(CSc2ncc(C)c(=O)[n-]2)c(C)s1 ZINC000521394961 375873784 /nfs/dbraw/zinc/87/37/84/375873784.db2.gz IATGXQGXHSKHAU-UHFFFAOYSA-N -1 1 266.391 3.461 50 0 CGAAMM O=c1[n-]c(=S)[nH]c2c1sc(=S)n2-c1ccccc1 ZINC000016958215 285195332 /nfs/dbraw/zinc/19/53/32/285195332.db2.gz VNBOMQWABBZKEZ-UHFFFAOYSA-N -1 1 293.398 3.167 50 0 CGAAMM CCOc1ccc2[nH]c([O-])c(Cc3ccccc3)c(=O)c2c1 ZINC000005799682 170141726 /nfs/dbraw/zinc/14/17/26/170141726.db2.gz WNWGQERJYTYVIK-UHFFFAOYSA-N -1 1 295.338 3.223 50 0 biogenic,in-vitro CGAAMM CC(C)Oc1ccccc1NC(=O)c1ccccc1[O-] ZINC000006668526 170224493 /nfs/dbraw/zinc/22/44/93/170224493.db2.gz IWMUTBXGHUYQDN-UHFFFAOYSA-N -1 1 271.316 3.432 50 0 CGAAMM Cc1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1C ZINC000007053156 170264548 /nfs/dbraw/zinc/26/45/48/170264548.db2.gz JHXZKRGLQWTVBN-UHFFFAOYSA-N -1 1 279.336 3.243 50 0 CGAAMM CC[N-]C(=S)SCCOc1ccccc1C ZINC000008687071 170345845 /nfs/dbraw/zinc/34/58/45/170345845.db2.gz RTCDFJPAFQSUAW-UHFFFAOYSA-N -1 1 255.408 3.001 50 0 CGAAMM O=C([O-])C[C@@H]1CCCCN1Cc1ccc(F)cc1Cl ZINC000038027701 174013540 /nfs/dbraw/zinc/01/35/40/174013540.db2.gz UHZLQQHZPRQMQT-LBPRGKRZSA-N -1 1 285.746 3.308 50 0 CGAAMM CN1c2ccccc2SC1=C1SC(=S)[N-]C1=O ZINC000033286134 277217409 /nfs/dbraw/zinc/21/74/09/277217409.db2.gz GSBAYRMIZQQHNY-NTMALXAHSA-N -1 1 280.399 3.386 50 0 CGAAMM CCc1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000000029182 368270816 /nfs/dbraw/zinc/27/08/16/368270816.db2.gz VMDDSZFWWVFMAI-UHFFFAOYSA-N -1 1 261.346 3.050 50 0 CGAAMM COC(=O)c1nn(-c2ccc(-c3ccccc3)cc2)cc1[O-] ZINC000000091609 368286902 /nfs/dbraw/zinc/28/69/02/368286902.db2.gz YAARSQMQXJKXBS-UHFFFAOYSA-N -1 1 294.310 3.032 50 0 CGAAMM CC(C)(C)c1cnc(NC(=O)c2ccccc2[O-])s1 ZINC000000364511 368349591 /nfs/dbraw/zinc/34/95/91/368349591.db2.gz ZICPDEAWYOHKCV-UHFFFAOYSA-N -1 1 276.361 3.399 50 0 CGAAMM Cc1cccc(NC(=O)c2cc3ccc([O-])cc3oc2=O)c1 ZINC000000368140 368350897 /nfs/dbraw/zinc/35/08/97/368350897.db2.gz OYSHJIQVSHODFC-UHFFFAOYSA-N -1 1 295.294 3.059 50 0 CGAAMM CCCCOc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000002169540 368448967 /nfs/dbraw/zinc/44/89/67/368448967.db2.gz AFCIKPDGHNLMNQ-FMIVXFBMSA-N -1 1 277.345 3.189 50 0 CGAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(F)c2)c(C)c1 ZINC000003368492 368505541 /nfs/dbraw/zinc/50/55/41/368505541.db2.gz RJWCNWNNABAKHU-UHFFFAOYSA-N -1 1 279.336 3.243 50 0 CGAAMM CCC[C@H](C)NC(=O)c1cc2ccccc2cc1[O-] ZINC000012921867 368634856 /nfs/dbraw/zinc/63/48/56/368634856.db2.gz XCHZVFSEWPWRBL-NSHDSACASA-N -1 1 257.333 3.464 50 0 CGAAMM CCn1c(=S)[n-]nc1-c1ccccc1SC ZINC000013142165 368645028 /nfs/dbraw/zinc/64/50/28/368645028.db2.gz JVGUJTIQUPQPAV-UHFFFAOYSA-N -1 1 251.380 3.349 50 0 CGAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C ZINC000013948125 368671428 /nfs/dbraw/zinc/67/14/28/368671428.db2.gz YVUGAQVVCGCOLT-UHFFFAOYSA-N -1 1 297.326 3.382 50 0 CGAAMM CCCCCOc1ccc(Nc2nc(C)cc(=O)[n-]2)cc1 ZINC000032919425 368952795 /nfs/dbraw/zinc/95/27/95/368952795.db2.gz FWMKRVVBRYRIHH-UHFFFAOYSA-N -1 1 287.363 3.391 50 0 CGAAMM CC(C)C(=O)Nc1ccc(-c2nc3ncccc3o2)c([O-])c1 ZINC000041091587 369173131 /nfs/dbraw/zinc/17/31/31/369173131.db2.gz BTVZYPUHRUAJMP-UHFFFAOYSA-N -1 1 297.314 3.190 50 0 CGAAMM CC(C)c1ccc2nc(-c3cccnc3)[n-]c(=O)c2c1 ZINC000057771975 369546951 /nfs/dbraw/zinc/54/69/51/369546951.db2.gz LBHWOIBJCUWLHH-UHFFFAOYSA-N -1 1 265.316 3.109 50 0 CGAAMM C[C@@H](c1ccc(Cl)c(Cl)c1)N1CC[C@H](C(=O)[O-])C1 ZINC000086789930 370021645 /nfs/dbraw/zinc/02/16/45/370021645.db2.gz QSZMNIGHGSIAIU-WPRPVWTQSA-N -1 1 288.174 3.461 50 0 CGAAMM CC(C)Sc1ccccc1[N-]C(=O)c1csnn1 ZINC000095415904 370185465 /nfs/dbraw/zinc/18/54/65/370185465.db2.gz IHMRLGSDNVSJEQ-UHFFFAOYSA-N -1 1 279.390 3.291 50 0 CGAAMM O=C([O-])c1ccc(CN=Nc2ccc3ccccc3n2)cc1 ZINC000254566278 377709794 /nfs/dbraw/zinc/70/97/94/377709794.db2.gz JIRMZDHTJSMHBW-UHFFFAOYSA-N -1 1 291.310 3.379 50 0 CGAAMM Cc1csc(-c2coc3cc(C)cc([O-])c3c2=O)n1 ZINC000005730267 391924422 /nfs/dbraw/zinc/92/44/22/391924422.db2.gz NDUHQBQLDUOBIS-UHFFFAOYSA-N -1 1 273.313 3.239 50 0 CGAAMM C[C@H](c1ccc(Cl)cc1Cl)N1CC[C@H](C(=O)[O-])C1 ZINC000086789700 392225333 /nfs/dbraw/zinc/22/53/33/392225333.db2.gz BBGIVSGKNMYYAZ-BDAKNGLRSA-N -1 1 288.174 3.461 50 0 CGAAMM CCn1c(=S)[n-]nc1-c1cc2cccc(OC)c2o1 ZINC000006226032 170184122 /nfs/dbraw/zinc/18/41/22/170184122.db2.gz UWGBJOCCJLQEGU-UHFFFAOYSA-N -1 1 275.333 3.382 50 0 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S=c1[n-]nc2c3ccccc3nc(-c3ccccc3)n12 ZINC000035677647 285410427 /nfs/dbraw/zinc/41/04/27/285410427.db2.gz CSVJMHCUZOQXLF-UHFFFAOYSA-N -1 1 278.340 3.233 50 0 CGAAMM COc1c(C)cc(NC(=O)c2ccccc2[O-])cc1C ZINC000000471761 533399151 /nfs/dbraw/zinc/39/91/51/533399151.db2.gz AOXNGOXZPSVAGJ-UHFFFAOYSA-N -1 1 271.316 3.270 50 0 CGAAMM CCOc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000002536789 169804681 /nfs/dbraw/zinc/80/46/81/169804681.db2.gz ILTPDFXVEVRXRT-JXMROGBWSA-N -1 1 265.359 3.414 50 0 CGAAMM COc1ccccc1-c1n[n-]c(=S)n1Cc1ccco1 ZINC000006679840 170225804 /nfs/dbraw/zinc/22/58/04/170225804.db2.gz JIYREQCHGYZWEN-UHFFFAOYSA-N -1 1 287.344 3.258 50 0 CGAAMM Cc1ccc(F)cc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000007405617 170283432 /nfs/dbraw/zinc/28/34/32/170283432.db2.gz LWOBGOYXZXIRRR-UHFFFAOYSA-N -1 1 283.299 3.074 50 0 CGAAMM C[C@@H]1Cc2cc(C=C3SC(=S)[N-]C3=O)ccc2O1 ZINC000002202150 288803814 /nfs/dbraw/zinc/80/38/14/288803814.db2.gz ZTFFGGBARGYXIJ-PKTIUJEHSA-N -1 1 277.370 3.339 50 0 CGAAMM 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ZINC000015933424 368704958 /nfs/dbraw/zinc/70/49/58/368704958.db2.gz BSUINTJHZMLQGS-UHFFFAOYSA-N -1 1 263.410 3.237 50 0 CGAAMM O=C(Nc1ccncc1[O-])c1c[nH]cc1-c1ccc(F)cc1 ZINC000097237538 370237159 /nfs/dbraw/zinc/23/71/59/370237159.db2.gz CVSHKRRAOYCCLZ-UHFFFAOYSA-N -1 1 297.289 3.174 50 0 CGAAMM Cc1cccc(NC(=O)Nc2ccc([O-])c(Cl)c2)n1 ZINC000170612219 372643035 /nfs/dbraw/zinc/64/30/35/372643035.db2.gz HZHBBKGNXMNTSA-UHFFFAOYSA-N -1 1 277.711 3.393 50 0 CGAAMM C[C@@H]1CC[C@@H]2[C@H](C1)c1c(=O)[n-]c(=S)[nH]c1OC2(C)C ZINC000248335238 296665841 /nfs/dbraw/zinc/66/58/41/296665841.db2.gz MVQNYAVCKZEBAM-HRDYMLBCSA-N -1 1 280.393 3.162 50 0 biogenic CGAAMM Cc1scc(-c2n[n-]c(=S)n2C[C@@H]2CCCO2)c1C ZINC000006280204 170188292 /nfs/dbraw/zinc/18/82/92/170188292.db2.gz PZOAFYMMLBIWDS-JTQLQIEISA-N -1 1 295.433 3.465 50 0 CGAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(N)c1 ZINC000021011377 171287156 /nfs/dbraw/zinc/28/71/56/171287156.db2.gz GDSDTKVOVGSVJF-UHFFFAOYSA-N -1 1 296.779 3.031 50 0 CGAAMM O=C(Nc1ccc(OC(F)F)cc1)c1ccccc1[O-] ZINC000021875782 171335300 /nfs/dbraw/zinc/33/53/00/171335300.db2.gz XJKCCUCMIDYYJN-UHFFFAOYSA-N -1 1 279.242 3.246 50 0 CGAAMM CC[C@H](C)Oc1ccccc1C=C1SC(=O)[N-]C1=O ZINC000035242388 172078405 /nfs/dbraw/zinc/07/84/05/172078405.db2.gz PUJHCZIRJONOTJ-RILYUOAZSA-N -1 1 277.345 3.188 50 0 CGAAMM CCOC(=O)c1cc(-c2ccccc2)c([S-])sc1=N ZINC000103130850 276443221 /nfs/dbraw/zinc/44/32/21/276443221.db2.gz RDUXSKPENGKDCQ-UHFFFAOYSA-N -1 1 291.397 3.360 50 0 CGAAMM O=C(Nc1ccc(F)cc1)c1cc2ccccc2o/c1=N\[O-] ZINC000006536333 280017479 /nfs/dbraw/zinc/01/74/79/280017479.db2.gz ZUELUAVXDRBXQS-MNDPQUGUSA-N -1 1 298.273 3.114 50 0 CGAAMM Cc1ccsc1CN(C)C(=O)c1ccc(F)c([O-])c1 ZINC001506397281 937989742 /nfs/dbraw/zinc/98/97/42/937989742.db2.gz PCJSXFAVRDJLCI-UHFFFAOYSA-N -1 1 279.336 3.173 50 0 CGAAMM Cc1cc2c(c(C)n1)C(=O)C(c1ccc([N+](=O)[O-])cc1)=C2[O-] ZINC000000480629 344855165 /nfs/dbraw/zinc/85/51/65/344855165.db2.gz QTUNNECBWJIWGN-UHFFFAOYSA-N -1 1 296.282 3.229 50 0 CGAAMM O=C([O-])C1=Nc2ccccc2NC(c2cccs2)=C1 ZINC000033373387 344935904 /nfs/dbraw/zinc/93/59/04/344935904.db2.gz PMWHLTNIUDJQHF-UHFFFAOYSA-N -1 1 270.313 3.372 50 0 CGAAMM COc1cccc(S(=O)(=O)[N-]c2c(C)cccc2C)c1 ZINC000074934511 345488341 /nfs/dbraw/zinc/48/83/41/345488341.db2.gz UVVAPDZDNUSRSD-UHFFFAOYSA-N -1 1 291.372 3.113 50 0 CGAAMM O=C([O-])[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1 ZINC000142132905 346110564 /nfs/dbraw/zinc/11/05/64/346110564.db2.gz AOTXCKTZBUSXFK-INIZCTEOSA-N -1 1 287.334 3.112 50 0 CGAAMM CC(C)c1nc(CNC(=O)c2ccc([O-])cc2F)cs1 ZINC000163278014 346180707 /nfs/dbraw/zinc/18/07/07/346180707.db2.gz GZJGAKRCWHINQT-UHFFFAOYSA-N -1 1 294.351 3.041 50 0 CGAAMM O=C(Cc1cc2ccccc2o1)c1ccc([O-])cc1O ZINC000000407254 368360389 /nfs/dbraw/zinc/36/03/89/368360389.db2.gz BSEPKUCEKATJSD-UHFFFAOYSA-N -1 1 268.268 3.269 50 0 biogenic CGAAMM CC(C)(C)c1ccc(CSc2nccc(=O)[n-]2)cc1 ZINC000000958935 368399249 /nfs/dbraw/zinc/39/92/49/368399249.db2.gz VZFLSRZXNFSHAH-UHFFFAOYSA-N -1 1 274.389 3.360 50 0 CGAAMM CC(C=C1SC(=S)[N-]C1=O)=Cc1ccccc1 ZINC000001231328 368404535 /nfs/dbraw/zinc/40/45/35/368404535.db2.gz YUDRVKDFMJRZMZ-JLUCNAMBSA-N -1 1 261.371 3.122 50 0 CGAAMM COc1ccc(C(=O)Nc2cccc(SC)c2)c([O-])c1 ZINC000016598352 368716453 /nfs/dbraw/zinc/71/64/53/368716453.db2.gz XNVHRPDMKFNBAV-UHFFFAOYSA-N -1 1 289.356 3.375 50 0 CGAAMM O=C(CCOCc1ccccc1)Nc1c([O-])cccc1F ZINC000096436588 370211882 /nfs/dbraw/zinc/21/18/82/370211882.db2.gz XUKFEAWXGHERRD-UHFFFAOYSA-N -1 1 289.306 3.077 50 0 CGAAMM [O-]c1cc(Cl)c(Cl)c(I)c1 ZINC000263623509 296590051 /nfs/dbraw/zinc/59/00/51/296590051.db2.gz ICRDKRBGLORILM-UHFFFAOYSA-N -1 1 288.899 3.304 50 0 CGAAMM O=C1[N-]C(=O)C(=Cc2ccc(-c3ccccc3)o2)S1 ZINC000005009957 170054665 /nfs/dbraw/zinc/05/46/65/170054665.db2.gz FZGDBDUTUSHERH-XYOKQWHBSA-N -1 1 271.297 3.271 50 0 CGAAMM CCc1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000005392664 170094091 /nfs/dbraw/zinc/09/40/91/170094091.db2.gz WZYBFRMIJKWJGB-UHFFFAOYSA-N -1 1 279.336 3.189 50 0 CGAAMM COc1ccc(-c2n[n-]c(=S)n2Cc2ccco2)cc1 ZINC000006678848 170225824 /nfs/dbraw/zinc/22/58/24/170225824.db2.gz PVZVMVPVSOFDDX-UHFFFAOYSA-N -1 1 287.344 3.258 50 0 CGAAMM O=C([O-])[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1 ZINC000008699138 170346202 /nfs/dbraw/zinc/34/62/02/170346202.db2.gz IBQGEQAKOFHHHK-SNVBAGLBSA-N -1 1 288.174 3.290 50 0 CGAAMM O=C(NCCc1ccc(F)cc1)c1cc(Cl)ccc1[O-] ZINC000022147752 171357187 /nfs/dbraw/zinc/35/71/87/171357187.db2.gz YVBLLQPFVHCEJO-UHFFFAOYSA-N -1 1 293.725 3.157 50 0 CGAAMM O=S(=O)([N-]c1cccc2ccccc21)c1ccc(O)cc1 ZINC000037296413 173099910 /nfs/dbraw/zinc/09/99/10/173099910.db2.gz NLFUXKBKQWDDSP-UHFFFAOYSA-N -1 1 299.351 3.346 50 0 CGAAMM O=c1cnn(-c2ccccc2)c([O-])c1Sc1ccccc1 ZINC000006927909 344866002 /nfs/dbraw/zinc/86/60/02/344866002.db2.gz WFFWQACHRWWHQE-UHFFFAOYSA-N -1 1 296.351 3.089 50 0 CGAAMM Cc1cc(C)nc([N-]c2nc(C)c3cccc(C)c3n2)n1 ZINC000000287116 368333112 /nfs/dbraw/zinc/33/31/12/368333112.db2.gz XQFCGWMISVQSAP-UHFFFAOYSA-N -1 1 279.347 3.397 50 0 CGAAMM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000000399594 368358864 /nfs/dbraw/zinc/35/88/64/368358864.db2.gz HRTFWNNXOGHBIX-UHFFFAOYSA-N -1 1 281.764 3.449 50 0 CGAAMM CCc1nc2sc3c(c2c2n[n-]c(=S)n21)CCCC3 ZINC000000552282 368386031 /nfs/dbraw/zinc/38/60/31/368386031.db2.gz JZHLIXZKGHDBKW-UHFFFAOYSA-N -1 1 290.417 3.069 50 0 CGAAMM Cc1cccc2c3nn(-c4ccccc4)c(=O)c-3c[n-]c12 ZINC000001403809 368411682 /nfs/dbraw/zinc/41/16/82/368411682.db2.gz YEHUCUKIZMEULY-UHFFFAOYSA-N -1 1 275.311 3.175 50 0 CGAAMM O=C1[N-]C(=O)C(=Cc2ccc3ccccc3c2)S1 ZINC000002465955 368456148 /nfs/dbraw/zinc/45/61/48/368456148.db2.gz YZXMJWJVDAPREH-WQLSENKSSA-N -1 1 255.298 3.164 50 0 CGAAMM O=C(Nc1ccncc1)c1cc2ccccc2cc1[O-] ZINC000012736268 368625151 /nfs/dbraw/zinc/62/51/51/368625151.db2.gz CPYHCCYWYRYLBR-UHFFFAOYSA-N -1 1 264.284 3.193 50 0 CGAAMM CCCCc1cc(=O)oc2c(C)c([O-])c(C(C)=O)cc12 ZINC000012899373 368633569 /nfs/dbraw/zinc/63/35/69/368633569.db2.gz LNMAZSRWZCSCSY-UHFFFAOYSA-N -1 1 274.316 3.352 50 0 biogenic CGAAMM CC1CCN(C(=O)c2cc3ccccc3cc2[O-])CC1 ZINC000012927532 368634242 /nfs/dbraw/zinc/63/42/42/368634242.db2.gz SIOILBFYDPXBJB-UHFFFAOYSA-N -1 1 269.344 3.418 50 0 CGAAMM CCCc1cc(=O)[n-]c(SCCc2ccccc2)n1 ZINC000015990190 368706439 /nfs/dbraw/zinc/70/64/39/368706439.db2.gz AKDLZFWUKXUMLW-UHFFFAOYSA-N -1 1 274.389 3.057 50 0 CGAAMM CCn1c(=S)[n-]nc1[C@H](C)Oc1cccc(OC)c1 ZINC000017008150 368725357 /nfs/dbraw/zinc/72/53/57/368725357.db2.gz PCBLHYNNLSEZAF-VIFPVBQESA-N -1 1 279.365 3.109 50 0 CGAAMM Cc1ccccc1S(=O)(=O)[N-]c1ccc2cc[nH]c2c1 ZINC000074842558 369888969 /nfs/dbraw/zinc/88/89/69/369888969.db2.gz STHCGMIMUUJVCJ-UHFFFAOYSA-N -1 1 286.356 3.277 50 0 CGAAMM C[C@H](c1ccc(Cl)c(Cl)c1)N1CC[C@H](C(=O)[O-])C1 ZINC000086789933 392224732 /nfs/dbraw/zinc/22/47/32/392224732.db2.gz QSZMNIGHGSIAIU-SCZZXKLOSA-N -1 1 288.174 3.461 50 0 CGAAMM C[C@@H](c1ccc(Cl)cc1Cl)N1CC[C@@H](C(=O)[O-])C1 ZINC000226444726 287134390 /nfs/dbraw/zinc/13/43/90/287134390.db2.gz BBGIVSGKNMYYAZ-DTWKUNHWSA-N -1 1 288.174 3.461 50 0 CGAAMM COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1OC ZINC000005998918 170166540 /nfs/dbraw/zinc/16/65/40/170166540.db2.gz IHLSBQVBFDTNTC-UHFFFAOYSA-N -1 1 298.294 3.183 50 0 biogenic,in-vitro CGAAMM Cc1ccc(S(=O)(=O)[N-]c2cc(F)ccc2C)cc1 ZINC000006316529 170190532 /nfs/dbraw/zinc/19/05/32/170190532.db2.gz NRKWVCRSYIKOGV-UHFFFAOYSA-N -1 1 279.336 3.243 50 0 CGAAMM CSc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000006706891 170231195 /nfs/dbraw/zinc/23/11/95/170231195.db2.gz AZGHVSJFUVXFKF-UHFFFAOYSA-N -1 1 279.386 3.209 50 0 CGAAMM CCCc1cc(=O)[n-]c(SCc2ccccc2)n1 ZINC000008628397 170343637 /nfs/dbraw/zinc/34/36/37/170343637.db2.gz FAYRSRFFPOPDNK-UHFFFAOYSA-N -1 1 260.362 3.015 50 0 CGAAMM O=C([N-]c1nncs1)c1cc(Cl)sc1Cl ZINC000021214514 171299841 /nfs/dbraw/zinc/29/98/41/171299841.db2.gz IIUIJAQZQMGYBH-UHFFFAOYSA-N -1 1 280.161 3.159 50 0 CGAAMM CCc1cc2c([n-]c(-c3nc(C)cs3)nc2=O)s1 ZINC000097115155 281387890 /nfs/dbraw/zinc/38/78/90/281387890.db2.gz WLJLHCBXVFZPGZ-UHFFFAOYSA-N -1 1 277.374 3.391 50 0 CGAAMM O=C([O-])[C@H](F)CN(Cc1ccccc1)Cc1ccccc1 ZINC000142132323 346110691 /nfs/dbraw/zinc/11/06/91/346110691.db2.gz AOTXCKTZBUSXFK-MRXNPFEDSA-N -1 1 287.334 3.112 50 0 CGAAMM Cc1ccc(C(=O)Nc2cc3ccc([O-])cc3oc2=O)cc1 ZINC000001396531 368410303 /nfs/dbraw/zinc/41/03/03/368410303.db2.gz DAPAEDYZTPQITG-UHFFFAOYSA-N -1 1 295.294 3.059 50 0 CGAAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1O ZINC000002536862 368461853 /nfs/dbraw/zinc/46/18/53/368461853.db2.gz BLHXTUCOFJOMCR-UXBLZVDNSA-N -1 1 281.358 3.120 50 0 CGAAMM CC(C)(C)c1cc(=O)[n-]c(SCc2cccc(F)c2)n1 ZINC000004024703 368527592 /nfs/dbraw/zinc/52/75/92/368527592.db2.gz KNSJSDUYZUOJPS-UHFFFAOYSA-N -1 1 292.379 3.499 50 0 CGAAMM C[C@@H]1CCCN(C(=O)c2cc3ccccc3cc2[O-])C1 ZINC000015565814 368696842 /nfs/dbraw/zinc/69/68/42/368696842.db2.gz JRJVMKXZRVEKBF-GFCCVEGCSA-N -1 1 269.344 3.418 50 0 CGAAMM CCc1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1 ZINC000016130167 368708807 /nfs/dbraw/zinc/70/88/07/368708807.db2.gz IDIWRESBGSNZBY-UHFFFAOYSA-N -1 1 279.336 3.189 50 0 CGAAMM Cc1ccc(N[C@H](c2ccccc2)[P@](=O)([O-])O)cc1 ZINC000024769580 368836426 /nfs/dbraw/zinc/83/64/26/368836426.db2.gz TUWPJIJZDCVJBK-AWEZNQCLSA-N -1 1 277.260 3.283 50 0 CGAAMM O=c1oc2ccccc2c2nc(-c3ccccc3)[n-]c21 ZINC000000202290 285229215 /nfs/dbraw/zinc/22/92/15/285229215.db2.gz OCYCHLUIIFERGO-UHFFFAOYSA-N -1 1 262.268 3.336 50 0 CGAAMM Cc1ccc(N)cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000003885346 260013557 /nfs/dbraw/zinc/01/35/57/260013557.db2.gz RRGXVVNGZBFMBV-UHFFFAOYSA-N -1 1 296.779 3.031 50 0 CGAAMM CCn1c([C@@H](C)Oc2ccc(F)cc2)n[n-]c1=S ZINC000006635290 170220829 /nfs/dbraw/zinc/22/08/29/170220829.db2.gz LRZFYXLDPCBIEJ-MRVPVSSYSA-N -1 1 267.329 3.240 50 0 CGAAMM CC(C)N(C)c1cccc(NC(=O)c2ccccc2[O-])c1 ZINC000170623459 346195726 /nfs/dbraw/zinc/19/57/26/346195726.db2.gz BAYWDPQUZIHQNZ-UHFFFAOYSA-N -1 1 284.359 3.489 50 0 CGAAMM O=[P@]([O-])(O)[C@@H](Nc1ccc(F)cc1)c1ccccc1F ZINC000012997424 368639821 /nfs/dbraw/zinc/63/98/21/368639821.db2.gz LXCNGUVGERTUKY-CYBMUJFWSA-N -1 1 299.213 3.253 50 0 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O=c1[n-]c(=S)c2c(n1Cc1cccs1)CCCC2 ZINC000008737622 170353177 /nfs/dbraw/zinc/35/31/77/170353177.db2.gz LYMLUPOUZKZALK-UHFFFAOYSA-N -1 1 278.402 3.307 50 0 CGAAMM O=c1cc(CN2CCCCC2)c2cc(Cl)c([O-])cc2o1 ZINC000020573472 171256108 /nfs/dbraw/zinc/25/61/08/171256108.db2.gz ZZSSDKOVPJBAQA-UHFFFAOYSA-N -1 1 293.750 3.138 50 0 biogenic CGAAMM COc1ccc(C=C2SC(=O)[N-]C2=O)c2ccccc12 ZINC000022064163 171351770 /nfs/dbraw/zinc/35/17/70/171351770.db2.gz FTSZBNQJXYIMDT-MDWZMJQESA-N -1 1 285.324 3.172 50 0 CGAAMM CCOC(=O)c1c[n-]c(SCc2ccc(F)cc2)n1 ZINC000035606156 172292690 /nfs/dbraw/zinc/29/26/90/172292690.db2.gz NOQWJMGCSSBOLT-UHFFFAOYSA-N -1 1 280.324 3.018 50 0 CGAAMM COCCn1c(C)cc(C=C2SC(=S)[N-]C2=O)c1C ZINC000056650019 345167627 /nfs/dbraw/zinc/16/76/27/345167627.db2.gz ZWPVRAKXUYZJAI-YRNVUSSQSA-N -1 1 296.417 3.080 50 0 CGAAMM Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(C)c1O ZINC000000093044 368286702 /nfs/dbraw/zinc/28/67/02/368286702.db2.gz PPLUCWYIORHPOB-UHFFFAOYSA-N -1 1 288.187 3.321 50 0 CGAAMM O=S(=O)([N-]c1ccccc1Cl)c1cccs1 ZINC000000241748 368323419 /nfs/dbraw/zinc/32/34/19/368323419.db2.gz CCVTUYXPLZNWLS-UHFFFAOYSA-N -1 1 273.766 3.202 50 0 CGAAMM O=C(Cc1nc2ccccc2s1)c1ccc([O-])cc1O ZINC000000136975 368299875 /nfs/dbraw/zinc/29/98/75/368299875.db2.gz CXIQQTIRADBDIU-UHFFFAOYSA-N -1 1 285.324 3.133 50 0 aggregator CGAAMM CCCc1c([O-])c(C(C)=O)cc(C(C)=O)c1NCC ZINC000000157853 368305175 /nfs/dbraw/zinc/30/51/75/368305175.db2.gz CQKYZTXHLWCUKY-UHFFFAOYSA-N -1 1 263.337 3.182 50 0 CGAAMM CCc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000000475655 368375877 /nfs/dbraw/zinc/37/58/77/368375877.db2.gz FYFTVNWPZGNWDX-UHFFFAOYSA-N -1 1 261.346 3.050 50 0 CGAAMM CC(=O)c1ccc(-c2cc([O-])cc3sc(=O)oc32)cc1 ZINC000000546221 368386523 /nfs/dbraw/zinc/38/65/23/368386523.db2.gz QWUCMMYESXBAAZ-UHFFFAOYSA-N -1 1 286.308 3.430 50 0 CGAAMM Cc1ccc(CNCc2c3ccc(C)cc3[nH]c2C(=O)[O-])o1 ZINC000006894436 368570814 /nfs/dbraw/zinc/57/08/14/368570814.db2.gz NCAVOQHYGJTEOW-UHFFFAOYSA-N -1 1 298.342 3.366 50 0 CGAAMM Cn1cc(Cl)c(-c2n[n-]c(=S)n2C2CCCCC2)n1 ZINC000013132835 368643802 /nfs/dbraw/zinc/64/38/02/368643802.db2.gz XGVAWTQKZKKQJJ-UHFFFAOYSA-N -1 1 297.815 3.500 50 0 CGAAMM CCc1cc(=O)[n-]c(SCc2c(F)cccc2Cl)n1 ZINC000018190788 368742152 /nfs/dbraw/zinc/74/21/52/368742152.db2.gz QMFNJIWJOLJIGC-UHFFFAOYSA-N -1 1 298.770 3.417 50 0 CGAAMM CCc1ccccc1[N-]S(=O)(=O)c1ccccc1C ZINC000073632182 369863334 /nfs/dbraw/zinc/86/33/34/369863334.db2.gz OXYAQLGCZXCBLN-UHFFFAOYSA-N -1 1 275.373 3.358 50 0 CGAAMM CCc1cc(=O)[n-]c(SCCCCC2CCOCC2)n1 ZINC000225572330 376316902 /nfs/dbraw/zinc/31/69/02/376316902.db2.gz LFQWVIJEMASMSO-UHFFFAOYSA-N -1 1 296.436 3.021 50 0 CGAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000006699889 170228559 /nfs/dbraw/zinc/22/85/59/170228559.db2.gz XIQFZXLLQJBULO-UHFFFAOYSA-N -1 1 283.299 3.074 50 0 CGAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000006706472 170230928 /nfs/dbraw/zinc/23/09/28/170230928.db2.gz MFEVFBHUPXRARU-UHFFFAOYSA-N -1 1 283.299 3.074 50 0 CGAAMM Cc1cccc(CSc2nc3c(c(=O)[n-]2)CCCC3)c1 ZINC000008828514 170356782 /nfs/dbraw/zinc/35/67/82/170356782.db2.gz CTYRBXFLKOAZKS-UHFFFAOYSA-N -1 1 286.400 3.249 50 0 CGAAMM CCn1c(Cc2cccc(Cl)c2)n[n-]c1=S ZINC000016989381 230371712 /nfs/dbraw/zinc/37/17/12/230371712.db2.gz FVXFYEDBTHRNNE-UHFFFAOYSA-N -1 1 253.758 3.205 50 0 CGAAMM COc1cc([O-])cc2c1C(=O)C[C@@H](c1ccccc1)O2 ZINC000000338037 368343359 /nfs/dbraw/zinc/34/33/59/368343359.db2.gz QQQCWVDPMPFUGF-ZDUSSCGKSA-N -1 1 270.284 3.107 50 0 biogenic,in-vitro CGAAMM COc1ccc(NC(=O)c2cc3ccccc3cc2[O-])cn1 ZINC000017296581 368729712 /nfs/dbraw/zinc/72/97/12/368729712.db2.gz UKUUEJNYZZDFCW-UHFFFAOYSA-N -1 1 294.310 3.201 50 0 CGAAMM Cc1cccc([C@H](Nc2ccccc2)[P@](=O)([O-])O)c1 ZINC000024769669 368835861 /nfs/dbraw/zinc/83/58/61/368835861.db2.gz QUFXIJTVTKZZQX-CQSZACIVSA-N -1 1 277.260 3.283 50 0 CGAAMM C[C@H](C(=O)Nc1ccc([O-])c(Cl)c1)c1cccnc1 ZINC000097060396 370220941 /nfs/dbraw/zinc/22/09/41/370220941.db2.gz RJPFMNDGTXKIDU-VIFPVBQESA-N -1 1 276.723 3.183 50 0 CGAAMM [O-][C@@]1(C(F)(F)F)CC(c2ccc3ccccc3c2)=NO1 ZINC000000061022 285342305 /nfs/dbraw/zinc/34/23/05/285342305.db2.gz LWSREXGTQFTMKI-ZDUSSCGKSA-N -1 1 281.233 3.215 50 0 CGAAMM CCCc1cc(=O)[n-]c(SCc2ccccc2F)n1 ZINC000005154806 170071325 /nfs/dbraw/zinc/07/13/25/170071325.db2.gz RCIFKQXXMURUTF-UHFFFAOYSA-N -1 1 278.352 3.154 50 0 CGAAMM CCc1ccc(S(=O)(=O)[N-]c2ccc(C)c(F)c2)cc1 ZINC000005262302 170080749 /nfs/dbraw/zinc/08/07/49/170080749.db2.gz QYEVLOMZRGGKAA-UHFFFAOYSA-N -1 1 293.363 3.497 50 0 CGAAMM O=C([N-]c1nncs1)c1occc1-c1ccccc1 ZINC000021216381 171300062 /nfs/dbraw/zinc/30/00/62/171300062.db2.gz MKAIXNMMYPBRLD-UHFFFAOYSA-N -1 1 271.301 3.050 50 0 CGAAMM O=C(NC1CCCCCC1)c1cc(Cl)ccc1[O-] ZINC000021897025 171336526 /nfs/dbraw/zinc/33/65/26/171336526.db2.gz WASPJCWYQUYPGJ-UHFFFAOYSA-N -1 1 267.756 3.498 50 0 CGAAMM COc1ccc2c([O-])c(Br)ccc2c1 ZINC000071477590 176187603 /nfs/dbraw/zinc/18/76/03/176187603.db2.gz MCLWXXAFCQSEPX-UHFFFAOYSA-N -1 1 253.095 3.317 50 0 CGAAMM CCC(CC)CN(C)C(=O)c1ccc(F)c([O-])c1 ZINC001506413614 937989918 /nfs/dbraw/zinc/98/99/18/937989918.db2.gz JJCSAABCDOQFKT-UHFFFAOYSA-N -1 1 253.317 3.040 50 0 CGAAMM C[C@H]1Cc2cc(C=C3SC(=S)[N-]C3=O)ccc2O1 ZINC000016810439 291161921 /nfs/dbraw/zinc/16/19/21/291161921.db2.gz ZTFFGGBARGYXIJ-KSRYWAHESA-N -1 1 277.370 3.339 50 0 CGAAMM Cc1cc(C)c(CSc2nc(C)cc(=O)[n-]2)c(C)c1 ZINC000000129095 368297149 /nfs/dbraw/zinc/29/71/49/368297149.db2.gz YAGDBCRTYPMDMJ-UHFFFAOYSA-N -1 1 274.389 3.296 50 0 CGAAMM Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1C ZINC000000362029 368348808 /nfs/dbraw/zinc/34/88/08/368348808.db2.gz XINGRMTXYWXZEB-UHFFFAOYSA-N -1 1 261.346 3.104 50 0 CGAAMM Cc1c(-c2ccccc2)oc(-c2ccccc2[O-])[n+]1[O-] ZINC000000389958 368355724 /nfs/dbraw/zinc/35/57/24/368355724.db2.gz ZXPQIJKNUPAYRV-UHFFFAOYSA-N -1 1 267.284 3.261 50 0 CGAAMM CSc1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000000473037 368374477 /nfs/dbraw/zinc/37/44/77/368374477.db2.gz PPCYJKDOELVPCN-UHFFFAOYSA-N -1 1 297.376 3.348 50 0 CGAAMM O=C1[N-]C(=S)SC1=Cc1c(F)cccc1F ZINC000003372662 368505097 /nfs/dbraw/zinc/50/50/97/368505097.db2.gz VGGHFPIUFUYCGJ-XBXARRHUSA-N -1 1 257.286 3.294 50 0 CGAAMM Cc1nc(SC(C)C)[n-]c(=O)c1Cc1ccccc1 ZINC000018067112 368737940 /nfs/dbraw/zinc/73/79/40/368737940.db2.gz RWAQBTVROFKCIX-UHFFFAOYSA-N -1 1 274.389 3.170 50 0 CGAAMM O=C(CSc1ccccc1)c1ccc([O-])cc1O ZINC000034979922 368985461 /nfs/dbraw/zinc/98/54/61/368985461.db2.gz PCJRNVGCQXDQOV-UHFFFAOYSA-N -1 1 260.314 3.073 50 0 CGAAMM Cc1cccc(NC(=O)c2ccc(C(C)C)cc2[O-])n1 ZINC000048517800 369356747 /nfs/dbraw/zinc/35/67/47/369356747.db2.gz UNACRJHMHMIASK-UHFFFAOYSA-N -1 1 270.332 3.471 50 0 CGAAMM CC(N=Nc1ccccc1C(=O)[O-])c1cccc(C#N)c1 ZINC000252670731 377647405 /nfs/dbraw/zinc/64/74/05/377647405.db2.gz LNTXUDKQDDSVGU-UHFFFAOYSA-N -1 1 279.299 3.093 50 0 CGAAMM O=S(=O)([N-]c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000000340365 285045044 /nfs/dbraw/zinc/04/50/44/285045044.db2.gz NAXZXTLQAQDHBK-UHFFFAOYSA-N -1 1 285.727 3.280 50 0 CGAAMM Cc1cc(O)c2c(c1)oc(C)c(-c1cscn1)c2=O ZINC000005956933 391925599 /nfs/dbraw/zinc/92/55/99/391925599.db2.gz SWSGVBLQEWDBFQ-UHFFFAOYSA-N -1 1 273.313 3.239 50 0 biogenic CGAAMM Cc1cc([O-])c2c(c1)oc(C)c(-c1cscn1)c2=O ZINC000005956933 391925602 /nfs/dbraw/zinc/92/56/02/391925602.db2.gz SWSGVBLQEWDBFQ-UHFFFAOYSA-N -1 1 273.313 3.239 50 0 biogenic CGAAMM CC(C)n1c(=S)[n-]nc1[C@H]1COc2ccccc2O1 ZINC000011692595 397604229 /nfs/dbraw/zinc/60/42/29/397604229.db2.gz SIQKKDQAEGQTGG-LLVKDONJSA-N -1 1 277.349 3.034 50 0 CGAAMM Cc1cc(=O)n(-c2ccccc2NC(=O)c2ccccc2)[n-]1 ZINC000004704179 170001761 /nfs/dbraw/zinc/00/17/61/170001761.db2.gz QFRGJSUGFAYEKI-UHFFFAOYSA-N -1 1 293.326 3.052 50 0 CGAAMM COc1cccc([N-]S(=O)(=O)c2ccc(C)cc2C)c1 ZINC000005598790 170118235 /nfs/dbraw/zinc/11/82/35/170118235.db2.gz NOJQZYSDJXKHOV-UHFFFAOYSA-N -1 1 291.372 3.113 50 0 CGAAMM COc1ccc(-c2coc3cc(OC)cc(=O)c-3c2[O-])cc1 ZINC000006018481 170168479 /nfs/dbraw/zinc/16/84/79/170168479.db2.gz DQNLRFRBAWCJHQ-UHFFFAOYSA-N -1 1 298.294 3.183 50 0 biogenic,in-vitro CGAAMM C[C@H](Oc1ccccc1Cl)c1n[n-]c(=S)n1C ZINC000006763621 170241745 /nfs/dbraw/zinc/24/17/45/170241745.db2.gz POHYALIYKUTVNP-ZETCQYMHSA-N -1 1 269.757 3.271 50 0 CGAAMM C[C@@H](NC(=O)c1cc2ccccc2cc1[O-])c1cccnc1 ZINC000008025125 170314338 /nfs/dbraw/zinc/31/43/38/170314338.db2.gz BHZOYABBOXQWAO-GFCCVEGCSA-N -1 1 292.338 3.431 50 0 CGAAMM CCOCc1cc(=O)[n-]c(SCc2ccccc2)n1 ZINC000021151135 171298541 /nfs/dbraw/zinc/29/85/41/171298541.db2.gz JXCDAHPTRBMMSV-UHFFFAOYSA-N -1 1 276.361 3.011 50 0 CGAAMM CCOc1ccc(NC(=O)c2ccccc2[O-])cc1 ZINC000000002059 368269201 /nfs/dbraw/zinc/26/92/01/368269201.db2.gz AVEUZYHDYBJRPU-UHFFFAOYSA-N -1 1 257.289 3.043 50 0 CGAAMM O=C([O-])c1ccc(CNCc2ccccc2Cl)cc1 ZINC000004657592 368554614 /nfs/dbraw/zinc/55/46/14/368554614.db2.gz ZWSYZJODKIWUTF-UHFFFAOYSA-N -1 1 275.735 3.328 50 0 CGAAMM CCCOc1ccc(Nc2nc3c(c(=O)[n-]2)CCCC3)cc1 ZINC000011903471 368599328 /nfs/dbraw/zinc/59/93/28/368599328.db2.gz PNIZTBSDIRGBIH-UHFFFAOYSA-N -1 1 299.374 3.181 50 0 CGAAMM O=C(c1cc(Cl)ccc1[O-])N1CCc2ccccc2C1 ZINC000019839873 368771371 /nfs/dbraw/zinc/77/13/71/368771371.db2.gz NVOCYDXSTGQGCV-UHFFFAOYSA-N -1 1 287.746 3.244 50 0 CGAAMM CCCSc1nc([O-])c([C@@H](C)CCC)c(=O)n1CC ZINC000023115568 368816667 /nfs/dbraw/zinc/81/66/67/368816667.db2.gz PSBHWFYDEFMLCE-JTQLQIEISA-N -1 1 284.425 3.375 50 0 CGAAMM COCCN(C)[C@H](C(=O)[O-])c1ccc(C2CCCC2)cc1 ZINC000095385398 370180732 /nfs/dbraw/zinc/18/07/32/370180732.db2.gz WOOAOIWPGRQHFZ-INIZCTEOSA-N -1 1 291.391 3.048 50 0 CGAAMM CCc1cc(=O)[n-]c(SCc2cccc3cccnc32)n1 ZINC000170614898 372643882 /nfs/dbraw/zinc/64/38/82/372643882.db2.gz OOVQYFSOGJBLBX-UHFFFAOYSA-N -1 1 297.383 3.173 50 0 CGAAMM CCn1c2nc(-c3cccs3)[n-]c(=O)c2sc1=S ZINC000000111050 391905372 /nfs/dbraw/zinc/90/53/72/391905372.db2.gz UKCUTPIVDAVFNA-UHFFFAOYSA-N -1 1 295.414 3.264 50 0 CGAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1C ZINC000007053030 170264061 /nfs/dbraw/zinc/26/40/61/170264061.db2.gz XKJIWYFMTBSBAV-UHFFFAOYSA-N -1 1 297.326 3.382 50 0 CGAAMM CSc1nc(C(Cl)=Cc2ccccc2)cc(=O)[n-]1 ZINC000009458449 170377084 /nfs/dbraw/zinc/37/70/84/170377084.db2.gz YMWUEDNOGBRIGC-JXMROGBWSA-N -1 1 278.764 3.229 50 0 CGAAMM COc1cccc2c([O-])c(Br)ccc12 ZINC000071477585 176187635 /nfs/dbraw/zinc/18/76/35/176187635.db2.gz JMZQJZOUTLSWHH-UHFFFAOYSA-N -1 1 253.095 3.317 50 0 CGAAMM CC(C)C(=O)c1cc(F)cc(Br)c1[O-] ZINC000052068529 798896978 /nfs/dbraw/zinc/89/69/78/798896978.db2.gz MFNZWNJCTJMFOW-UHFFFAOYSA-N -1 1 261.090 3.133 50 0 CGAAMM O=S(=O)([N-]c1ccc(F)cc1)c1cccc(Cl)c1 ZINC000000466071 368373255 /nfs/dbraw/zinc/37/32/55/368373255.db2.gz VRYIGBFYYKOLKG-UHFFFAOYSA-N -1 1 285.727 3.280 50 0 CGAAMM Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(C)c1N ZINC000001091784 368402750 /nfs/dbraw/zinc/40/27/50/368402750.db2.gz QDSNVPNDMVZVQD-UHFFFAOYSA-N -1 1 287.203 3.198 50 0 CGAAMM C[C@@H](Oc1ccc(Cl)cc1)c1n[n-]c(=S)n1C ZINC000016991742 368724947 /nfs/dbraw/zinc/72/49/47/368724947.db2.gz FVDDBGCJPLRBLE-SSDOTTSWSA-N -1 1 269.757 3.271 50 0 CGAAMM Cc1cc(C)cc(O[C@@H](C)c2n[n-]c(=S)n2C)c1 ZINC000016990520 368725154 /nfs/dbraw/zinc/72/51/54/368725154.db2.gz LJDJGXJZJMRNNA-JTQLQIEISA-N -1 1 263.366 3.235 50 0 CGAAMM O=C(CSc1ccc(F)cc1F)c1ccc([O-])cc1O ZINC000017836458 368734674 /nfs/dbraw/zinc/73/46/74/368734674.db2.gz MITDCCCADOBFBW-UHFFFAOYSA-N -1 1 296.294 3.351 50 0 CGAAMM CCC[C@]1(C(=O)[O-])CCCN(Cc2csc(CC)n2)C1 ZINC000062878033 369632785 /nfs/dbraw/zinc/63/27/85/369632785.db2.gz MQVBDUBJXCQJQG-HNNXBMFYSA-N -1 1 296.436 3.172 50 0 CGAAMM CCC[C@@]1(C(=O)[O-])CCCN(Cc2csc(CC)n2)C1 ZINC000062878034 369633468 /nfs/dbraw/zinc/63/34/68/369633468.db2.gz MQVBDUBJXCQJQG-OAHLLOKOSA-N -1 1 296.436 3.172 50 0 CGAAMM O=S(=O)([N-]c1ccc2ncccc2c1)c1ccccc1 ZINC000070275584 369794365 /nfs/dbraw/zinc/79/43/65/369794365.db2.gz CHUDUFHBTOHCID-UHFFFAOYSA-N -1 1 284.340 3.036 50 0 CGAAMM CCCc1[n-][nH]c(=O)c1Cc1c(Cl)cccc1Cl ZINC000100397411 370278252 /nfs/dbraw/zinc/27/82/52/370278252.db2.gz QAYPFEOYXGOFPQ-SECBINFHSA-N -1 1 285.174 3.438 50 0 CGAAMM 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368500260 /nfs/dbraw/zinc/50/02/60/368500260.db2.gz UUVHVGDXYGUCJM-UHFFFAOYSA-N -1 1 292.132 3.407 50 0 CGAAMM Cc1cc(=O)n(-c2cccc(NC(=O)c3ccccc3)c2)[n-]1 ZINC000004015987 368527828 /nfs/dbraw/zinc/52/78/28/368527828.db2.gz FVOSNNGJCXPDOP-UHFFFAOYSA-N -1 1 293.326 3.052 50 0 CGAAMM Fc1ccc(Cn2c(=S)[n-]nc2C(F)(F)F)cc1 ZINC000004105407 368531260 /nfs/dbraw/zinc/53/12/60/368531260.db2.gz PZGLFSGQJCVXTB-UHFFFAOYSA-N -1 1 277.246 3.147 50 0 CGAAMM NC(=O)c1cc(-c2csc(-c3ccccc3)n2)ccc1[O-] ZINC000013140967 368645315 /nfs/dbraw/zinc/64/53/15/368645315.db2.gz MNNSOVDBLDXNDX-UHFFFAOYSA-N -1 1 296.351 3.282 50 0 CGAAMM CN(C(=O)c1ccc(Cl)cc1[O-])C1CCCC1 ZINC000032845243 368947684 /nfs/dbraw/zinc/94/76/84/368947684.db2.gz JOUHNGPMPMWWEA-UHFFFAOYSA-N -1 1 253.729 3.060 50 0 CGAAMM O=C(NCCCc1ccccc1)c1c([O-])cccc1Cl ZINC000048304173 369339853 /nfs/dbraw/zinc/33/98/53/369339853.db2.gz FNZXDGVJBXGYHA-UHFFFAOYSA-N -1 1 289.762 3.408 50 0 CGAAMM CC(C)(C)c1ccc(-c2nc(O)c(CC(=O)[O-])s2)cc1 ZINC000000117493 391906026 /nfs/dbraw/zinc/90/60/26/391906026.db2.gz VUCFIEJHQDKXBJ-UHFFFAOYSA-N -1 1 291.372 3.440 50 0 CGAAMM O=C1[N-]C(=O)[C@@H](Cc2cccc(Oc3ccccc3)c2)S1 ZINC000004108615 169933321 /nfs/dbraw/zinc/93/33/21/169933321.db2.gz CEZZBCMZOCJIEY-CQSZACIVSA-N -1 1 299.351 3.373 50 0 CGAAMM Cc1c(Cc2ccccc2)c(=O)oc2cc(O)cc([O-])c12 ZINC000005955842 170162018 /nfs/dbraw/zinc/16/20/18/170162018.db2.gz UKYMHVBZOSPIOA-UHFFFAOYSA-N -1 1 282.295 3.103 50 0 biogenic CGAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(F)c2)c1 ZINC000006731307 170235571 /nfs/dbraw/zinc/23/55/71/170235571.db2.gz FZLXTBJNDOLYKN-UHFFFAOYSA-N -1 1 279.336 3.243 50 0 CGAAMM O=c1cc(-c2ccccc2)nc(N2CCc3ccccc32)[n-]1 ZINC000009087821 170363301 /nfs/dbraw/zinc/36/33/01/170363301.db2.gz BVOLSRFHSYMGMG-UHFFFAOYSA-N -1 1 289.338 3.131 50 0 CGAAMM CCCCn1c(C)cn(-c2cc(Cl)ccc2[O-])c1=O ZINC000009227206 170367565 /nfs/dbraw/zinc/36/75/65/170367565.db2.gz JGAHTPYWDHXOCI-UHFFFAOYSA-N -1 1 280.755 3.107 50 0 CGAAMM CCCO[C@H]1CCCN(C(=O)c2cc(Cl)ccc2[O-])C1 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Cc1ccc(S(=O)(=O)[N-]c2ccc3[nH]ccc3c2)cc1 ZINC000000114829 368294108 /nfs/dbraw/zinc/29/41/08/368294108.db2.gz ZALHYHBETCQBJX-UHFFFAOYSA-N -1 1 286.356 3.277 50 0 CGAAMM O=S(=O)([N-]c1cccc(Cl)c1)c1ccc(F)cc1 ZINC000000328423 368341553 /nfs/dbraw/zinc/34/15/53/368341553.db2.gz NLAAPDRBWPCVOH-UHFFFAOYSA-N -1 1 285.727 3.280 50 0 CGAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1O ZINC000000364347 368349282 /nfs/dbraw/zinc/34/92/82/368349282.db2.gz HCBSJPVETIDGQB-UHFFFAOYSA-N -1 1 297.763 3.155 50 0 CGAAMM Cc1cc(C(=O)[N-]c2nnc(C3CCCCC3)s2)no1 ZINC000001054068 368401755 /nfs/dbraw/zinc/40/17/55/368401755.db2.gz SKRLSYLBIUFFEM-UHFFFAOYSA-N -1 1 292.364 3.135 50 0 CGAAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC ZINC000002536818 368461556 /nfs/dbraw/zinc/46/15/56/368461556.db2.gz MZLHVKLXPFHWBX-YRNVUSSQSA-N -1 1 295.385 3.423 50 0 CGAAMM O=C(NCC1CCC1)c1cc2ccccc2cc1[O-] ZINC000031441417 368915655 /nfs/dbraw/zinc/91/56/55/368915655.db2.gz HCLWKFCZUVHBSL-UHFFFAOYSA-N -1 1 255.317 3.075 50 0 CGAAMM 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