smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(CN2CCC[C@@H](C(C)(C)C(=O)[O-])C2)c(C)s1 ZINC000692695139 976536987 /nfs/dbraw/zinc/53/69/87/976536987.db2.gz LGBZDBWESXQKTI-GFCCVEGCSA-N -1 3 296.436 3.083 10 0 CGAEHM CCC(C)(C)[C@H](C)N[C@H](C)c1ncc(C(=O)[O-])s1 ZINC000695146054 976784041 /nfs/dbraw/zinc/78/40/41/976784041.db2.gz IOXLFPYDAMMOBL-BDAKNGLRSA-N -1 3 270.398 3.317 10 0 CGAEHM CC(C)CCCCN1Cc2ccccc2[C@H](C(=O)[O-])C1 ZINC000703952261 977211746 /nfs/dbraw/zinc/21/17/46/977211746.db2.gz YODHDGOTWDQEQL-MRXNPFEDSA-N -1 3 275.392 3.497 10 0 CGAEHM COc1cc(Br)cc(C(F)F)c1[O-] ZINC000218088152 346292917 /nfs/dbraw/zinc/29/29/17/346292917.db2.gz RTBJZPVZHIVRGI-UHFFFAOYSA-N -1 3 253.042 3.101 10 0 CGAEHM CCN1CCc2ccccc2[C@H]1c1cccc(C(=O)[O-])c1 ZINC000616679881 348865747 /nfs/dbraw/zinc/86/57/47/348865747.db2.gz RFRXSPBYFZRJBU-QGZVFWFLSA-N -1 3 281.355 3.352 10 0 CGAEHM COc1c(=O)c2cc(C)ccc2oc1-c1ccc([O-])cc1 ZINC000027867838 368876808 /nfs/dbraw/zinc/87/68/08/368876808.db2.gz NTSRJJGPSZRVPB-UHFFFAOYSA-N -1 3 282.295 3.483 10 0 CGAEHM O=c1cc(Cc2cccc3ccccc32)[nH]c(=S)[n-]1 ZINC000029233979 368893235 /nfs/dbraw/zinc/89/32/35/368893235.db2.gz SUFAJIYQOMLSRX-UHFFFAOYSA-N -1 3 268.341 3.176 10 0 CGAEHM O=C([O-])CC[C@@H]1CCCCN1Cc1ccc(F)cc1F ZINC000050925690 369444669 /nfs/dbraw/zinc/44/46/69/369444669.db2.gz XWKKLAFTYLMTSK-ZDUSSCGKSA-N -1 3 283.318 3.184 10 0 CGAEHM Cc1ccc([O-])c(C(=O)N2CCC[C@@H]2c2ccco2)c1 ZINC000116045122 370545951 /nfs/dbraw/zinc/54/59/51/370545951.db2.gz KITWUOPMODMCCH-CYBMUJFWSA-N -1 3 271.316 3.271 10 0 CGAEHM Cc1ccc([C@H](C)[N-]C(=O)C(F)(F)c2ncccc2C)o1 ZINC000194261122 375975410 /nfs/dbraw/zinc/97/54/10/375975410.db2.gz KZCQHBRZLGYDJN-NSHDSACASA-N -1 3 294.301 3.261 10 0 CGAEHM CCc1[n-][nH]c(=NC(=O)[C@@H]2C[C@@H](C)CC(C)(C)C2)c1C ZINC000408159588 379996251 /nfs/dbraw/zinc/99/62/51/379996251.db2.gz QSMZMPHBCBFVHP-ZYHUDNBSSA-N -1 3 277.412 3.103 10 0 CGAEHM COc1cccc(C(=O)Nc2cc(Cl)ccc2F)c1[O-] ZINC000035185106 172038581 /nfs/dbraw/zinc/03/85/81/172038581.db2.gz KYUSTCCWWPZLPM-UHFFFAOYSA-N -1 3 295.697 3.446 10 0 CGAEHM C[C@H](CN[C@@H](C)c1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000035757965 172398706 /nfs/dbraw/zinc/39/87/06/172398706.db2.gz NZOMMTZONPWERB-SFYZADRCSA-N -1 3 276.163 3.365 10 0 CGAEHM CC(C)N(Cc1ccccc1)Cc1ncccc1C(=O)[O-] ZINC000062182916 416487411 /nfs/dbraw/zinc/48/74/11/416487411.db2.gz WGDIHJDGGYYTOP-UHFFFAOYSA-N -1 3 284.359 3.190 10 0 CGAEHM CC[C@]12CCN(CC3CC3)[C@H](C(=O)c3ccc([O-])cc31)[C@@H]2C ZINC000004102216 560196608 /nfs/dbraw/zinc/19/66/08/560196608.db2.gz SEJUQQOPVAUETF-OYYNGEPBSA-N -1 3 299.414 3.357 10 0 in-vitro CGAEHM O=c1cc(-c2ccc(Br)cc2)nc(C2CC2)[n-]1 ZINC000232462333 346325922 /nfs/dbraw/zinc/32/59/22/346325922.db2.gz YUBQMCKJUOTBRJ-UHFFFAOYSA-N -1 3 291.148 3.077 10 0 CGAEHM S=c1[n-]c(-c2ccc(Br)s2)co1 ZINC000236573728 346341426 /nfs/dbraw/zinc/34/14/26/346341426.db2.gz MPXOIKCOLQOELO-UHFFFAOYSA-N -1 3 262.153 3.454 10 0 CGAEHM [O-]c1cnc(OC(C(F)(F)F)C(F)(F)F)c(Cl)c1 ZINC000584642482 346702866 /nfs/dbraw/zinc/70/28/66/346702866.db2.gz JPBQGFGNNSGTGK-UHFFFAOYSA-N -1 3 295.566 3.313 10 0 CGAEHM CCN1CCc2ccccc2[C@H]1c1ccccc1C(=O)[O-] ZINC000616679899 348865811 /nfs/dbraw/zinc/86/58/11/348865811.db2.gz RNHANGRQJNPRHU-KRWDZBQOSA-N -1 3 281.355 3.352 10 0 CGAEHM Cc1ccc(-c2c[nH]c(=O)c3cccc([O-])c23)cc1 ZINC000090378045 179979259 /nfs/dbraw/zinc/97/92/59/179979259.db2.gz QBFDFSFLZZMDSK-UHFFFAOYSA-N -1 3 251.285 3.209 10 0 CGAEHM COCCCSCc1cc(F)cc(C(C)=O)c1[O-] ZINC000104446881 186005414 /nfs/dbraw/zinc/00/54/14/186005414.db2.gz ATNHZXIUYBVFQD-UHFFFAOYSA-N -1 3 272.341 3.004 10 0 CGAEHM Cc1ccccc1[C@H](C)NC(=O)c1cccc([O-])c1 ZINC000042258753 369208568 /nfs/dbraw/zinc/20/85/68/369208568.db2.gz GGCKBCNTIHEIQU-LBPRGKRZSA-N -1 3 255.317 3.192 10 0 CGAEHM CCOc1c([O-])c(C(F)(F)F)ccc1OC(F)F ZINC000575653502 377930597 /nfs/dbraw/zinc/93/05/97/377930597.db2.gz AHIHDPSTEBXLPG-UHFFFAOYSA-N -1 3 272.169 3.411 10 0 CGAEHM CSc1c(Br)cc([O-])cc1OC(F)F ZINC000575682202 377956023 /nfs/dbraw/zinc/95/60/23/377956023.db2.gz OVACOUPIQSHTNR-UHFFFAOYSA-N -1 3 285.109 3.478 10 0 CGAEHM CCc1ccc(OC(F)F)c([O-])c1OC(F)(F)F ZINC000575657976 377933898 /nfs/dbraw/zinc/93/38/98/377933898.db2.gz NVKOOSNFSQVUNW-UHFFFAOYSA-N -1 3 272.169 3.455 10 0 CGAEHM [O-]c1cc(F)cc(OC(F)(F)F)c1OC(F)F ZINC000575658484 377935099 /nfs/dbraw/zinc/93/50/99/377935099.db2.gz BUXDBWXLLVDUIO-UHFFFAOYSA-N -1 3 262.105 3.031 10 0 CGAEHM COc1cc([O-])c(C(F)F)c(OC(F)(F)F)c1 ZINC000575669594 377946530 /nfs/dbraw/zinc/94/65/30/377946530.db2.gz DYUMUUKPJIEUEL-UHFFFAOYSA-N -1 3 258.142 3.237 10 0 CGAEHM [O-]c1cncc(/C=C\c2nc(-c3ccccc3)no2)c1 ZINC000362725936 382108305 /nfs/dbraw/zinc/10/83/05/382108305.db2.gz RQDYQEKCEMZFJS-SREVYHEPSA-N -1 3 265.272 3.008 10 0 CGAEHM [O-]c1ccc(C(F)(F)F)c(I)c1 ZINC000095724573 296591115 /nfs/dbraw/zinc/59/11/15/296591115.db2.gz HHSFASKTATYSFW-UHFFFAOYSA-N -1 3 288.006 3.016 10 0 CGAEHM Cc1ncsc1[C@@H](C)N[C@@H](CC(=O)[O-])c1cccs1 ZINC000037305064 173109732 /nfs/dbraw/zinc/10/97/32/173109732.db2.gz QZNGDBJTBBPEHN-ZJUUUORDSA-N -1 3 296.417 3.380 10 0 CGAEHM COC(C)(C)c1nc2cc(Cl)ccc2cc1[O-] ZINC000725267417 544114766 /nfs/dbraw/zinc/11/47/66/544114766.db2.gz FYRCXPKWKJECQW-UHFFFAOYSA-N -1 3 251.713 3.475 10 0 CGAEHM CCN(Cc1ccc(F)cc1Cl)C[C@H](C)C(=O)[O-] ZINC000061220398 521315238 /nfs/dbraw/zinc/31/52/38/521315238.db2.gz CZIGGAMZXQIUHR-VIFPVBQESA-N -1 3 273.735 3.022 10 0 CGAEHM Cc1cc(=O)[n-]c([C@H](C)N[C@@H](C)c2ccc(C)c(F)c2)n1 ZINC000192762293 572357646 /nfs/dbraw/zinc/35/76/46/572357646.db2.gz FWJCPTMDPLZCIL-RYUDHWBXSA-N -1 3 289.354 3.350 10 0 CGAEHM S=C1CCNc2cc(Br)ccc2[N-]1 ZINC000142385979 346111384 /nfs/dbraw/zinc/11/13/84/346111384.db2.gz MMZBZFAJDLDBSD-UHFFFAOYSA-N -1 3 257.156 3.004 10 0 CGAEHM Clc1ccccc1Nc1ccccc1-c1nnn[n-]1 ZINC000584593165 346686183 /nfs/dbraw/zinc/68/61/83/346686183.db2.gz ALNBLEVIKUNVGB-UHFFFAOYSA-N -1 3 271.711 3.264 10 0 CGAEHM Clc1ccccc1Nc1ccccc1-c1nn[n-]n1 ZINC000584593165 346686185 /nfs/dbraw/zinc/68/61/85/346686185.db2.gz ALNBLEVIKUNVGB-UHFFFAOYSA-N -1 3 271.711 3.264 10 0 CGAEHM COC[C@@H](C)C(=O)Nc1cc(Cc2ccccc2)ccc1[O-] ZINC000179808045 189221428 /nfs/dbraw/zinc/22/14/28/189221428.db2.gz UQFNOPDYTJZDAO-CYBMUJFWSA-N -1 3 299.370 3.204 10 0 CGAEHM Cc1cc(N2CCCCC2)c2cc(C(=O)[O-])ccc2n1 ZINC000004226473 368536472 /nfs/dbraw/zinc/53/64/72/368536472.db2.gz YCZBLLYXAZFPOM-UHFFFAOYSA-N -1 3 270.332 3.232 10 0 CGAEHM C[C@H](c1ccc(OCc2ccccc2)cc1)N([O-])C(N)=O ZINC000011687861 368594496 /nfs/dbraw/zinc/59/44/96/368594496.db2.gz YKNSKHOBTSYEQH-GFCCVEGCSA-N -1 3 286.331 3.097 10 0 CGAEHM [O-]c1ccccc1-c1nc(/C=C\c2cccnc2)no1 ZINC000033246358 368961059 /nfs/dbraw/zinc/96/10/59/368961059.db2.gz IQQIOYQZHGGWAU-FPLPWBNLSA-N -1 3 265.272 3.008 10 0 CGAEHM [O-]c1cc(F)cc(CN2CCC[C@H](c3nccs3)C2)c1 ZINC000186205830 374813796 /nfs/dbraw/zinc/81/37/96/374813796.db2.gz GFGLDXDOZVCWBA-LBPRGKRZSA-N -1 3 292.379 3.367 10 0 CGAEHM CSc1cc(OC(F)F)cc([O-])c1Br ZINC000575682172 377955562 /nfs/dbraw/zinc/95/55/62/377955562.db2.gz NLANTNIORCZEOI-UHFFFAOYSA-N -1 3 285.109 3.478 10 0 CGAEHM Cc1cc(Br)c([O-])c(OC(F)F)c1 ZINC000575682730 377957014 /nfs/dbraw/zinc/95/70/14/377957014.db2.gz AJWWVLHAJVWGDN-UHFFFAOYSA-N -1 3 253.042 3.065 10 0 CGAEHM [O-]c1cc(Br)c(Cl)cc1OC(F)F ZINC000575675405 377950431 /nfs/dbraw/zinc/95/04/31/377950431.db2.gz FTTMPRUBLBUQHM-UHFFFAOYSA-N -1 3 273.460 3.410 10 0 CGAEHM COc1cc([O-])c(C(F)F)c(Br)c1 ZINC000575687921 377963328 /nfs/dbraw/zinc/96/33/28/377963328.db2.gz YIPXUHOPDHKWTF-UHFFFAOYSA-N -1 3 253.042 3.101 10 0 CGAEHM CCc1ccc([O-])c(C(=O)N2CCCC[C@H]2c2cn[nH]c2)c1 ZINC000094148949 287121866 /nfs/dbraw/zinc/12/18/66/287121866.db2.gz WQYFYTHALAKYRP-HNNXBMFYSA-N -1 3 299.374 3.045 10 0 CGAEHM CCCC(=O)Nc1ccc(NC(=O)c2ccccc2)c([O-])c1 ZINC000021003230 171284575 /nfs/dbraw/zinc/28/45/75/171284575.db2.gz CYFMKLUONWNJTR-UHFFFAOYSA-N -1 3 298.342 3.383 10 0 CGAEHM C[C@](NC1CC1)(C(=O)[O-])c1cc(Cl)ccc1Cl ZINC000037183454 173015933 /nfs/dbraw/zinc/01/59/33/173015933.db2.gz QYISLSNUOBPXJQ-GFCCVEGCSA-N -1 3 274.147 3.045 10 0 CGAEHM C[C@](C(=O)[O-])(c1ccc(Cl)cc1Cl)N1CCCC1 ZINC000037359515 173149538 /nfs/dbraw/zinc/14/95/38/173149538.db2.gz MRLIQWMJXCOUAS-CYBMUJFWSA-N -1 3 288.174 3.389 10 0 CGAEHM C[C@@H]1CCN(C(=O)[C@@H]2CCCO[C@H]2C)c2c([O-])cccc21 ZINC000253351638 287552015 /nfs/dbraw/zinc/55/20/15/287552015.db2.gz LAPOWSQFYRQTTP-MBNYWOFBSA-N -1 3 289.375 3.048 10 0 CGAEHM CC(C)(C)[C@H]1CCCN(Cc2oncc2C(=O)[O-])CC1 ZINC000380558456 336000112 /nfs/dbraw/zinc/00/01/12/336000112.db2.gz ZAPUFCUVWGWGEQ-NSHDSACASA-N -1 3 280.368 3.021 10 0 CGAEHM CCC(CC)N(Cc1nc(C(=O)[O-])co1)CC(C)C ZINC000386626467 336176839 /nfs/dbraw/zinc/17/68/39/336176839.db2.gz FEZBHNLBPSPZLO-UHFFFAOYSA-N -1 3 268.357 3.019 10 0 CGAEHM CCc1c(C)nc(Cc2ccc(F)cc2Cl)[n-]c1=O ZINC000062607085 523710873 /nfs/dbraw/zinc/71/08/73/523710873.db2.gz NMVCMYIRSBDBTH-UHFFFAOYSA-N -1 3 280.730 3.024 10 0 CGAEHM CCC[C@H](NCc1cc(F)ccc1[O-])C(=O)OC(C)(C)C ZINC000184943636 625282150 /nfs/dbraw/zinc/28/21/50/625282150.db2.gz VHHSBRSMUKCVPH-ZDUSSCGKSA-N -1 3 297.370 3.131 10 0 CGAEHM Cc1ccc(CN2CCC(CCC(=O)[O-])CC2)c(F)c1 ZINC000686308264 954609553 /nfs/dbraw/zinc/60/95/53/954609553.db2.gz RBLHQABSMIQEJU-UHFFFAOYSA-N -1 3 279.355 3.211 10 0 CGAEHM COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1C ZINC000095912149 185030446 /nfs/dbraw/zinc/03/04/46/185030446.db2.gz VDKXRVIDXUDLFE-UHFFFAOYSA-N -1 3 282.295 3.483 10 0 biogenic,in-vitro CGAEHM COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1C ZINC000095912149 185030447 /nfs/dbraw/zinc/03/04/47/185030447.db2.gz VDKXRVIDXUDLFE-UHFFFAOYSA-N -1 3 282.295 3.483 10 0 biogenic,in-vitro CGAEHM NC(=O)N([O-])[C@H]1CCc2ccc(Oc3ccccc3)cc21 ZINC000138015153 346095225 /nfs/dbraw/zinc/09/52/25/346095225.db2.gz RSCYXXQMQDANPG-HNNXBMFYSA-N -1 3 284.315 3.236 10 0 CGAEHM [O-]c1ccc(Cl)cc1-n1ccc(C(F)(F)F)n1 ZINC000144478154 346118119 /nfs/dbraw/zinc/11/81/19/346118119.db2.gz SQBUEKARTJHOIM-UHFFFAOYSA-N -1 3 262.618 3.250 10 0 CGAEHM COc1ccccc1[N-]c1nnc(-c2cccnc2C)o1 ZINC000225717808 346305285 /nfs/dbraw/zinc/30/52/85/346305285.db2.gz ANASDIAMQWOONG-UHFFFAOYSA-N -1 3 282.303 3.192 10 0 CGAEHM O=c1cc(-c2ccccc2Br)nc(C2CC2)[n-]1 ZINC000409430182 346604774 /nfs/dbraw/zinc/60/47/74/346604774.db2.gz LVHKACNFFSJDOO-UHFFFAOYSA-N -1 3 291.148 3.489 10 0 CGAEHM CCOP(=O)(OCC)c1cccc(C(F)(F)F)c1[O-] ZINC000584602431 346689606 /nfs/dbraw/zinc/68/96/06/346689606.db2.gz UOLVXIVWDHXFIE-UHFFFAOYSA-N -1 3 298.197 3.302 10 0 CGAEHM [O-]c1cccnc1C(O)(c1ccccc1)c1ccccc1 ZINC000584629583 346698368 /nfs/dbraw/zinc/69/83/68/346698368.db2.gz KSAZQAWANLJGNN-UHFFFAOYSA-N -1 3 277.323 3.071 10 0 CGAEHM CCN1CCc2ccccc2[C@@H]1c1ccccc1C(=O)[O-] ZINC000616677527 348863815 /nfs/dbraw/zinc/86/38/15/348863815.db2.gz RNHANGRQJNPRHU-QGZVFWFLSA-N -1 3 281.355 3.352 10 0 CGAEHM O=C(N[C@@H]1CCCc2ccccc21)c1ccccc1[O-] ZINC000007264096 368570219 /nfs/dbraw/zinc/57/02/19/368570219.db2.gz LJACKOFILFAAAS-OAHLLOKOSA-N -1 3 267.328 3.200 10 0 CGAEHM [O-]c1ccc(CNc2ccccn2)cc1Br ZINC000019776919 368765535 /nfs/dbraw/zinc/76/55/35/368765535.db2.gz PATXJVJMFPMJHT-UHFFFAOYSA-N -1 3 279.137 3.162 10 0 CGAEHM Cc1cccc([O-])c1NC(=O)[C@H]1Oc2ccccc2[C@@H]1C ZINC000183046160 374362245 /nfs/dbraw/zinc/36/22/45/374362245.db2.gz OGCROHJEGGWKAN-ZBEGNZNMSA-N -1 3 283.327 3.204 10 0 CGAEHM CC[C@H](NC(=O)c1cc([O-])ccc1Cl)C(C)C ZINC000234023425 376610284 /nfs/dbraw/zinc/61/02/84/376610284.db2.gz JQESBSKZRPJDPT-LBPRGKRZSA-N -1 3 255.745 3.210 10 0 CGAEHM O=C(c1ccccc1[O-])N1CCCC[C@@H]1c1nccs1 ZINC000173380519 296262306 /nfs/dbraw/zinc/26/23/06/296262306.db2.gz VIWMADAZGDFYTQ-GFCCVEGCSA-N -1 3 288.372 3.216 10 0 CGAEHM CCOc1cc(OC(F)F)c([O-])c(C(F)(F)F)c1 ZINC000575655435 377932964 /nfs/dbraw/zinc/93/29/64/377932964.db2.gz ZHCJIUCBMQFCKL-UHFFFAOYSA-N -1 3 272.169 3.411 10 0 CGAEHM CC(=O)c1cc([O-])c(OC(F)F)c(OC(F)(F)F)c1 ZINC000575662083 377938715 /nfs/dbraw/zinc/93/87/15/377938715.db2.gz QFUXPZADJUTPCK-UHFFFAOYSA-N -1 3 286.152 3.095 10 0 CGAEHM CC(=O)c1cc([O-])cc(OC(F)(F)F)c1C(F)F ZINC000575669581 377946001 /nfs/dbraw/zinc/94/60/01/377946001.db2.gz DLLBUZDZZLYSJV-UHFFFAOYSA-N -1 3 270.153 3.431 10 0 CGAEHM CC(=O)c1cc([O-])cc(Br)c1C(F)F ZINC000575686501 377961188 /nfs/dbraw/zinc/96/11/88/377961188.db2.gz QQASTADBPMXPKN-UHFFFAOYSA-N -1 3 265.053 3.295 10 0 CGAEHM COc1cccc(-c2nc(CC(C)(C)C)no2)c1[O-] ZINC000068849729 392168034 /nfs/dbraw/zinc/16/80/34/392168034.db2.gz GINXTHVAZRNFRI-UHFFFAOYSA-N -1 3 262.309 3.039 10 0 CGAEHM Cc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1[O-] ZINC000021060806 171297070 /nfs/dbraw/zinc/29/70/70/171297070.db2.gz SJZMUJKUXQCTNM-UHFFFAOYSA-N -1 3 285.387 3.399 10 0 CGAEHM Cc1cc(S(=O)(=O)[N-][C@@H](C)C(C)C)sc1Cl ZINC000191827960 270076284 /nfs/dbraw/zinc/07/62/84/270076284.db2.gz JKLCYTVZDFRTSQ-QMMMGPOBSA-N -1 3 281.830 3.033 10 0 CGAEHM CC[C@H](CC(=O)[O-])N(C)Cc1ccccc1Cl ZINC000062756187 522110438 /nfs/dbraw/zinc/11/04/38/522110438.db2.gz LXBJAKXSWCKOTR-LLVKDONJSA-N -1 3 255.745 3.025 10 0 CGAEHM COc1cc([O-])c2c(=O)cc(C)oc2c1CC=C(C)C ZINC000003197446 560188684 /nfs/dbraw/zinc/18/86/84/560188684.db2.gz KVNRDSLYCOJCRD-UHFFFAOYSA-N -1 3 274.316 3.324 10 0 in-vitro CGAEHM COc1cc(=O)c2c([O-])cc(C)oc-2c1CC=C(C)C ZINC000003197446 560188685 /nfs/dbraw/zinc/18/86/85/560188685.db2.gz KVNRDSLYCOJCRD-UHFFFAOYSA-N -1 3 274.316 3.324 10 0 in-vitro CGAEHM C[C@@H](NCc1csc(C(=O)[O-])c1)c1cccs1 ZINC000689147261 976232107 /nfs/dbraw/zinc/23/21/07/976232107.db2.gz XRXIAAZWBDBTQT-MRVPVSSYSA-N -1 3 267.375 3.359 10 0 CGAEHM CCN(Cc1cccc(C(=O)[O-])c1Cl)C1CCC1 ZINC000706837585 977364133 /nfs/dbraw/zinc/36/41/33/977364133.db2.gz YJNPWVINKNVZSM-UHFFFAOYSA-N -1 3 267.756 3.413 10 0 CGAEHM [O-]C(=C1CC1(F)F)c1ccc(Br)cc1 ZINC000095764031 185026709 /nfs/dbraw/zinc/02/67/09/185026709.db2.gz TTWFANBUTKLYHW-QMMMGPOBSA-N -1 3 261.065 3.287 10 0 CGAEHM O=Cc1ccc(OCc2ccc(Cl)cc2)cc1[O-] ZINC000117540884 345984173 /nfs/dbraw/zinc/98/41/73/345984173.db2.gz 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CGAEHM CCOc1ccccc1[C@@H](CC(=O)[O-])N1CCCCC1 ZINC000057573971 521575190 /nfs/dbraw/zinc/57/51/90/521575190.db2.gz JLHOPHNSGVEOSQ-CQSZACIVSA-N -1 3 277.364 3.087 10 0 CGAEHM O=C([O-])c1cnc(CN[C@@H]2CC[C@H]3CCCC[C@H]3C2)s1 ZINC000723655204 978215758 /nfs/dbraw/zinc/21/57/58/978215758.db2.gz LFVFUPZSIVEIIJ-GRYCIOLGSA-N -1 3 294.420 3.290 10 0 CGAEHM [O-]c1ccc2c(c1)OCc1c3cc(O)ccc3oc1-2 ZINC000035803956 344942594 /nfs/dbraw/zinc/94/25/94/344942594.db2.gz UGNRMSDZBBUCHF-UHFFFAOYSA-N -1 3 254.241 3.403 10 0 CGAEHM [O-]c1c(I)ccc2ccccc12 ZINC000059820571 345208898 /nfs/dbraw/zinc/20/88/98/345208898.db2.gz DVENPLHJIDSVCG-UHFFFAOYSA-N -1 3 270.069 3.150 10 0 CGAEHM Cc1cccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)c1[O-] ZINC000105730963 345929391 /nfs/dbraw/zinc/92/93/91/345929391.db2.gz MTQUCPIDMXRLNC-SNVBAGLBSA-N -1 3 287.281 3.115 10 0 CGAEHM O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)c1cccc([O-])c1 ZINC000192928028 295739670 /nfs/dbraw/zinc/73/96/70/295739670.db2.gz GHUOBZHEHCLZQO-WDEREUQCSA-N -1 3 287.281 3.243 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[O-]c1ccc(-c2noc(-c3c(F)cccc3F)n2)cc1 ZINC000034956119 368981687 /nfs/dbraw/zinc/98/16/87/368981687.db2.gz IXNNHQQNUWKPCI-UHFFFAOYSA-N -1 3 274.226 3.387 10 0 CGAEHM [O-]c1ccc(-c2sccc2Br)nc1 ZINC000156632443 371988618 /nfs/dbraw/zinc/98/86/18/371988618.db2.gz XGNDOJKMUXAHMM-UHFFFAOYSA-N -1 3 256.124 3.278 10 0 CGAEHM [O-]c1cc(F)cc(CN2CCC[C@@H](c3nccs3)C2)c1 ZINC000186205807 374814343 /nfs/dbraw/zinc/81/43/43/374814343.db2.gz GFGLDXDOZVCWBA-GFCCVEGCSA-N -1 3 292.379 3.367 10 0 CGAEHM Cc1cc(Cl)cc(NC(=O)[C@@H]2CCCO[C@@H]2C)c1[O-] ZINC000189808417 375449075 /nfs/dbraw/zinc/44/90/75/375449075.db2.gz GKUQNRRWMNQREJ-MWLCHTKSSA-N -1 3 283.755 3.108 10 0 CGAEHM CCOc1cc(C(F)(F)F)cc(OC(F)F)c1[O-] ZINC000575653646 377931809 /nfs/dbraw/zinc/93/18/09/377931809.db2.gz CMCKSSHCNDTYBP-UHFFFAOYSA-N -1 3 272.169 3.411 10 0 CGAEHM [O-]c1cc(F)cc(OC(F)F)c1OC(F)(F)F ZINC000575659540 377934573 /nfs/dbraw/zinc/93/45/73/377934573.db2.gz IEAZBXPDXRTDTO-UHFFFAOYSA-N -1 3 262.105 3.031 10 0 CGAEHM 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10 0 CGAEHM O=C(N[C@@H]1CCCc2ccccc21)c1ccc([O-])cc1 ZINC000007264092 170274479 /nfs/dbraw/zinc/27/44/79/170274479.db2.gz WVAQRQLQKURANF-MRXNPFEDSA-N -1 3 267.328 3.200 10 0 CGAEHM COc1ccc(-c2csc3n[n-]c(=S)n23)cc1 ZINC000008492871 170338041 /nfs/dbraw/zinc/33/80/41/170338041.db2.gz VQQHPQHKWSQDNV-UHFFFAOYSA-N -1 3 263.347 3.129 10 0 CGAEHM COC(=O)c1nc(-c2ccccc2F)[n-]c1C(C)C ZINC000035320710 172124028 /nfs/dbraw/zinc/12/40/28/172124028.db2.gz XBODOIOPPABVSG-UHFFFAOYSA-N -1 3 262.284 3.126 10 0 CGAEHM COC(=O)c1[n-]c(-c2ccccc2F)nc1C(C)C ZINC000035320710 172124029 /nfs/dbraw/zinc/12/40/29/172124029.db2.gz XBODOIOPPABVSG-UHFFFAOYSA-N -1 3 262.284 3.126 10 0 CGAEHM Fc1ccc(-c2csc3n[n-]c(=S)n23)cc1 ZINC000035576541 172273153 /nfs/dbraw/zinc/27/31/53/172273153.db2.gz SJLCFBJRDOPRHW-UHFFFAOYSA-N -1 3 251.311 3.259 10 0 CGAEHM CC(C)c1ccc([O-])c(I)c1 ZINC000039259360 278041980 /nfs/dbraw/zinc/04/19/80/278041980.db2.gz QRIAFNSSHHQLEI-UHFFFAOYSA-N -1 3 262.090 3.120 10 0 CGAEHM CC1(C)CN(Cc2ccc(C(=O)[O-])s2)C1(C)C ZINC000690243016 976281919 /nfs/dbraw/zinc/28/19/19/976281919.db2.gz WYAMTNKCCAZUJI-UHFFFAOYSA-N -1 3 253.367 3.067 10 0 CGAEHM CC1(C)CN(Cc2ccsc2C(=O)[O-])C1(C)C ZINC000708503094 977429958 /nfs/dbraw/zinc/42/99/58/977429958.db2.gz BYMXTILZHVNESD-UHFFFAOYSA-N -1 3 253.367 3.067 10 0 CGAEHM O=c1c(Cl)c(CN2CCCCC2)[n-]c2ccccc21 ZINC000095932866 185032614 /nfs/dbraw/zinc/03/26/14/185032614.db2.gz IOKDPUPVXFAEJJ-UHFFFAOYSA-N -1 3 276.767 3.167 10 0 CGAEHM C#C[C@@]([O-])(c1cc(Cl)cc(Cl)c1)C(F)(F)F ZINC000218458899 346293313 /nfs/dbraw/zinc/29/33/13/346293313.db2.gz OVMQGWLOEADJCQ-SECBINFHSA-N -1 3 269.049 3.377 10 0 CGAEHM O=C(NCc1ccccc1)Nc1ccc([O-])cc1Cl ZINC000232304948 346325276 /nfs/dbraw/zinc/32/52/76/346325276.db2.gz IQSYGADVLRNLCP-UHFFFAOYSA-N -1 3 276.723 3.367 10 0 CGAEHM [O-]c1cnc(OCC(F)(F)C(F)(F)F)c(Cl)c1 ZINC000584642598 346702876 /nfs/dbraw/zinc/70/28/76/346702876.db2.gz RUNXEBVASQYVKL-UHFFFAOYSA-N -1 3 277.576 3.017 10 0 CGAEHM 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Cc1ccc2oc(=O)c(-c3cccc([O-])c3)cc2c1 ZINC000072124425 176320635 /nfs/dbraw/zinc/32/06/35/176320635.db2.gz MJIWUHDRGWURJW-UHFFFAOYSA-N -1 3 252.269 3.474 10 0 CGAEHM CC[C@@H](CC(C)C)c1[n-]nnc1C(=O)OC(C)(C)C ZINC000725266451 544114875 /nfs/dbraw/zinc/11/48/75/544114875.db2.gz ZVDBAUMGEVDPRT-JTQLQIEISA-N -1 3 267.373 3.300 10 0 CGAEHM CC[C@@H](CC(C)C)c1nn[n-]c1C(=O)OC(C)(C)C ZINC000725266451 544114876 /nfs/dbraw/zinc/11/48/76/544114876.db2.gz ZVDBAUMGEVDPRT-JTQLQIEISA-N -1 3 267.373 3.300 10 0 CGAEHM CC[C@@H](CC(C)C)c1n[n-]nc1C(=O)OC(C)(C)C ZINC000725266451 544114878 /nfs/dbraw/zinc/11/48/78/544114878.db2.gz ZVDBAUMGEVDPRT-JTQLQIEISA-N -1 3 267.373 3.300 10 0 CGAEHM C[C@@H]1CCC[C@H](Nc2nc(C(F)(F)F)cc(=O)[n-]2)[C@@H]1C ZINC000057342370 277731336 /nfs/dbraw/zinc/73/13/36/277731336.db2.gz GLJYPFVMJMNTSW-HLTSFMKQSA-N -1 3 289.301 3.025 10 0 CGAEHM [O-]c1ccc([C@@H]2CN(Cc3ccccc3)CCO2)c(F)c1 ZINC000113572936 345960849 /nfs/dbraw/zinc/96/08/49/345960849.db2.gz ZYXSFBMPLJLKAR-KRWDZBQOSA-N -1 3 287.334 3.105 10 0 CGAEHM Cc1c([O-])ccc(Br)c1Br ZINC000142851215 346112574 /nfs/dbraw/zinc/11/25/74/346112574.db2.gz NEZVZINHTCNBSD-UHFFFAOYSA-N -1 3 265.932 3.226 10 0 CGAEHM Cc1cccc(Cn2ccc3cc(-c4nnn[n-]4)ccc32)c1 ZINC000149746223 346131672 /nfs/dbraw/zinc/13/16/72/346131672.db2.gz LXZAAVKMVKLWBK-UHFFFAOYSA-N -1 3 289.342 3.178 10 0 CGAEHM Cc1cccc(Cn2ccc3cc(-c4nn[n-]n4)ccc32)c1 ZINC000149746223 346131674 /nfs/dbraw/zinc/13/16/74/346131674.db2.gz LXZAAVKMVKLWBK-UHFFFAOYSA-N -1 3 289.342 3.178 10 0 CGAEHM CCOC(=O)c1ccc([O-])c(-c2ccc(OC)cc2)c1 ZINC000166194121 346186398 /nfs/dbraw/zinc/18/63/98/346186398.db2.gz GJLUMNPPVMAXLN-UHFFFAOYSA-N -1 3 272.300 3.245 10 0 CGAEHM [O-]c1cccc(O[C@@H]2CCCCO2)c1Br ZINC000222274441 346299288 /nfs/dbraw/zinc/29/92/88/346299288.db2.gz CUUXDVMYYSDGFN-SNVBAGLBSA-N -1 3 273.126 3.060 10 0 CGAEHM S=c1[n-]c(C2CCCC2)ncc1Br ZINC000236566064 346340831 /nfs/dbraw/zinc/34/08/31/346340831.db2.gz VRAYSGXEHNRYNX-UHFFFAOYSA-N -1 3 259.172 3.185 10 0 CGAEHM COc1ncc(-c2cccc(C=O)c2)c2c([O-])cccc12 ZINC000090555777 180003351 /nfs/dbraw/zinc/00/33/51/180003351.db2.gz LCWMAVZLYXYLKB-UHFFFAOYSA-N -1 3 279.295 3.429 10 0 CGAEHM C[C@H](NCc1nc(=O)c2sccc2[n-]1)c1cccs1 ZINC000035132871 369000662 /nfs/dbraw/zinc/00/06/62/369000662.db2.gz KJFRRDJMMJOSKM-QMMMGPOBSA-N -1 3 291.401 3.309 10 0 CGAEHM CCc1c(C)nc(-c2ccc(Br)cc2)[n-]c1=O ZINC000038003922 369137841 /nfs/dbraw/zinc/13/78/41/369137841.db2.gz BWFIUGPUIFYLQJ-UHFFFAOYSA-N -1 3 293.164 3.070 10 0 CGAEHM CCC1CCC(NC(=O)c2cccc(OC)c2[O-])CC1 ZINC000042355175 369215869 /nfs/dbraw/zinc/21/58/69/369215869.db2.gz BXEKNYLYGXRCOR-UHFFFAOYSA-N -1 3 277.364 3.099 10 0 CGAEHM CCOc1cc(=O)c2ccc(OC)c(Br)c2[n-]1 ZINC000090472163 370062120 /nfs/dbraw/zinc/06/21/20/370062120.db2.gz YKWBYEFJRYLKPI-UHFFFAOYSA-N -1 3 298.136 3.110 10 0 CGAEHM COc1cc(C(F)(F)F)cc(Br)c1[O-] ZINC000218733308 392999366 /nfs/dbraw/zinc/99/93/66/392999366.db2.gz YBASIIVFZLABPN-UHFFFAOYSA-N -1 3 271.032 3.182 10 0 CGAEHM Cc1ccc([O-])c(C(=O)N2C[C@@H]3CCCCC[C@@H]32)c1 ZINC000378075777 292164017 /nfs/dbraw/zinc/16/40/17/292164017.db2.gz LBGRTUJDDMPVFU-JSGCOSHPSA-N -1 3 259.349 3.105 10 0 CGAEHM [O-]c1ccc(CNCc2ccc3c(c2)OCO3)cc1Cl ZINC000043477098 175054779 /nfs/dbraw/zinc/05/47/79/175054779.db2.gz XXLAXDKVYOKGHW-UHFFFAOYSA-N -1 3 291.734 3.064 10 0 CGAEHM C[C@@H]1CCC[C@@H](c2[n-]nnc2C(=O)OC(C)(C)C)C1 ZINC000725266518 544114832 /nfs/dbraw/zinc/11/48/32/544114832.db2.gz IIKKPBXDPOYXHM-NXEZZACHSA-N -1 3 265.357 3.054 10 0 CGAEHM C[C@@H]1CCC[C@@H](c2nn[n-]c2C(=O)OC(C)(C)C)C1 ZINC000725266518 544114834 /nfs/dbraw/zinc/11/48/34/544114834.db2.gz IIKKPBXDPOYXHM-NXEZZACHSA-N -1 3 265.357 3.054 10 0 CGAEHM C[C@@H]1CCC[C@@H](c2n[n-]nc2C(=O)OC(C)(C)C)C1 ZINC000725266518 544114835 /nfs/dbraw/zinc/11/48/35/544114835.db2.gz IIKKPBXDPOYXHM-NXEZZACHSA-N -1 3 265.357 3.054 10 0 CGAEHM COc1ccccc1CCN(C)C(=O)c1cccc(C)c1[O-] ZINC000104906884 270047213 /nfs/dbraw/zinc/04/72/13/270047213.db2.gz HPXFCRODSWMOMZ-UHFFFAOYSA-N -1 3 299.370 3.024 10 0 CGAEHM Cc1cc(C)c(C(=O)[O-])c(N[C@@H](C)CC(C)C)n1 ZINC000038010224 301172718 /nfs/dbraw/zinc/17/27/18/301172718.db2.gz DUPPURDECSPEGY-JTQLQIEISA-N -1 3 250.342 3.243 10 0 CGAEHM CN(Cc1ccsc1)C[C@H](C(=O)[O-])c1ccccc1 ZINC000062751905 523484115 /nfs/dbraw/zinc/48/41/15/523484115.db2.gz HRVHNNWTCKHGFM-AWEZNQCLSA-N -1 3 275.373 3.048 10 0 CGAEHM O=C([O-])c1csc(CN[C@H]2CCOc3ccccc32)c1 ZINC000095004775 640806856 /nfs/dbraw/zinc/80/68/56/640806856.db2.gz PUZQWMBMBKNGSC-ZDUSSCGKSA-N -1 3 289.356 3.060 10 0 CGAEHM CCN(Cc1ccoc1C(=O)[O-])Cc1ccc(C)cc1 ZINC000699477570 976916591 /nfs/dbraw/zinc/91/65/91/976916591.db2.gz XNGUWKADRDEXSY-UHFFFAOYSA-N -1 3 273.332 3.308 10 0 CGAEHM CS[C@H]1CC[C@@H](N(C)Cc2cc(C(=O)[O-])ccc2F)C1 ZINC000707228442 977377803 /nfs/dbraw/zinc/37/78/03/977377803.db2.gz BWUVNBDQWYCWDK-OLZOCXBDSA-N -1 3 297.395 3.240 10 0 CGAEHM C[C@H]1CN(Cc2ccc(F)c(Cl)c2)C[C@]1(C)C(=O)[O-] ZINC000710134732 977484170 /nfs/dbraw/zinc/48/41/70/977484170.db2.gz AOIGTQXQIYQYTE-XPTSAGLGSA-N -1 3 285.746 3.022 10 0 CGAEHM C[C@@H]1CN(Cc2ccc(Cl)c(F)c2)C[C@H]1CC(=O)[O-] ZINC000722604587 978147470 /nfs/dbraw/zinc/14/74/70/978147470.db2.gz TWZHEBGWHOGRCD-MWLCHTKSSA-N -1 3 285.746 3.022 10 0 CGAEHM COc1ccc(-c2oc3cccc(OC)c3c(=O)c2[O-])cc1 ZINC000196361594 346276015 /nfs/dbraw/zinc/27/60/15/346276015.db2.gz KYZALZCOGMEWEE-UHFFFAOYSA-N -1 3 298.294 3.183 10 0 CGAEHM CCc1nc(C(C)C)[n-]c(=S)c1Br ZINC000234190655 346331071 /nfs/dbraw/zinc/33/10/71/346331071.db2.gz TWTRCDXATCEDNJ-UHFFFAOYSA-N -1 3 261.188 3.214 10 0 CGAEHM Cc1nc(-c2cc(Cl)ccc2Cl)cc(=O)[n-]1 ZINC000235943294 346338841 /nfs/dbraw/zinc/33/88/41/346338841.db2.gz UPQOXBZDXOXLCQ-UHFFFAOYSA-N -1 3 255.104 3.052 10 0 CGAEHM O=c1cc(-c2cccc(Br)c2)nc(C2CC2)[n-]1 ZINC000409433270 346605981 /nfs/dbraw/zinc/60/59/81/346605981.db2.gz ZSVUKMYXRMIPTP-UHFFFAOYSA-N -1 3 291.148 3.489 10 0 CGAEHM NC(=O)N([O-])[C@H]1CCc2cc(OCc3ccccc3)ccc21 ZINC000000005265 368269754 /nfs/dbraw/zinc/26/97/54/368269754.db2.gz 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