smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(F)cccc1CNc1ccc2c(c1)COC2 ZINC000311795869 618917513 /nfs/dbraw/zinc/91/75/13/618917513.db2.gz AYOLGKZUAZSCNO-UHFFFAOYSA-N -1 3 259.280 3.174 10 10 CGCEHM COc1ccc(NCc2cccc(F)c2[O-])cc1F ZINC000083480730 618008855 /nfs/dbraw/zinc/00/88/55/618008855.db2.gz ZNSLUSRHNQVZCB-UHFFFAOYSA-N -1 3 265.259 3.291 10 10 CGCEHM [O-]c1c(F)cccc1CN[C@H]1CCCc2occc21 ZINC000158682202 392574573 /nfs/dbraw/zinc/57/45/73/392574573.db2.gz UAJVIICPFJVKBL-ZDUSSCGKSA-N -1 3 261.296 3.292 10 10 CGCEHM C[C@H](NCc1cc(Cl)ccc1[O-])c1ccco1 ZINC000035738892 172392462 /nfs/dbraw/zinc/39/24/62/172392462.db2.gz PLOIPFJMMOGXOP-VIFPVBQESA-N -1 3 251.713 3.489 10 10 CGCEHM COc1cc(F)ccc1NCc1cccc(F)c1[O-] ZINC000083480722 618008267 /nfs/dbraw/zinc/00/82/67/618008267.db2.gz GJEDRJLYEMYTNX-UHFFFAOYSA-N -1 3 265.259 3.291 10 10 CGCEHM COCc1cccc(NCc2cccc(F)c2[O-])c1 ZINC000158695078 619402439 /nfs/dbraw/zinc/40/24/39/619402439.db2.gz AHZWENFJWCPULC-UHFFFAOYSA-N -1 3 261.296 3.290 10 10 CGCEHM CCc1ccc([O-])c([C@H]2CC(c3ccc(C)o3)=NN2)c1 ZINC000020390299 171178894 /nfs/dbraw/zinc/17/88/94/171178894.db2.gz BKKZOIQORUJSFD-CYBMUJFWSA-N -1 3 270.332 3.295 10 10 CGCEHM [O-]c1c(Cl)cccc1CN1CCC(c2cc[nH]n2)CC1 ZINC000179982050 329213960 /nfs/dbraw/zinc/21/39/60/329213960.db2.gz UJLPJLMPDFTHHE-UHFFFAOYSA-N -1 3 291.782 3.148 10 10 CGCEHM Cc1nn(C(C)C)cc1NCc1cc(F)ccc1[O-] ZINC000725242423 570254614 /nfs/dbraw/zinc/25/46/14/570254614.db2.gz CDWQCIVUCUVECD-UHFFFAOYSA-N -1 3 263.316 3.229 10 10 CGCEHM C[C@@H]1CN(Cc2ccccc2[O-])[C@@H](c2ccccc2)CO1 ZINC000245617423 376869817 /nfs/dbraw/zinc/86/98/17/376869817.db2.gz PZCFKLNHUCEBPL-RHSMWYFYSA-N -1 3 283.371 3.354 10 10 CGCEHM COc1ccc(NCc2cccc(F)c2[O-])cc1OC ZINC000164926815 622850613 /nfs/dbraw/zinc/85/06/13/622850613.db2.gz RPQBZHQERMQIGW-UHFFFAOYSA-N -1 3 277.295 3.161 10 10 CGCEHM CCc1ccc([O-])c([C@H]2CC(c3ccc(OC)cc3)=NN2)c1 ZINC000020390310 171178999 /nfs/dbraw/zinc/17/89/99/171178999.db2.gz LWHVBQWDMRBHNG-QGZVFWFLSA-N -1 3 296.370 3.402 10 10 CGCEHM CCOc1ccc(NCc2cccc(F)c2[O-])cc1CO ZINC000165029959 331305800 /nfs/dbraw/zinc/30/58/00/331305800.db2.gz UTPRGHLWCJPDJU-UHFFFAOYSA-N -1 3 291.322 3.034 10 10 CGCEHM C[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1[O-] ZINC000090649471 180018013 /nfs/dbraw/zinc/01/80/13/180018013.db2.gz FUZFCKGETMLHIO-HNJNHCNJSA-N -1 3 281.355 3.373 10 10 CGCEHM [O-]c1ccc(Cl)c(F)c1CN[C@H]1COc2ccccc21 ZINC000190959964 375554325 /nfs/dbraw/zinc/55/43/25/375554325.db2.gz PANOEDOIJVQFKI-LBPRGKRZSA-N -1 3 293.725 3.408 10 10 CGCEHM O=C1C=Cc2ccccc2C1=NNc1c[nH]c(=O)[n-]c1=O ZINC000256001275 190000841 /nfs/dbraw/zinc/00/08/41/190000841.db2.gz SGSGQBVDCXKLRZ-UHFFFAOYSA-N -1 3 282.259 3.162 10 10 CGCEHM [O-]c1c(F)cccc1CNc1ccc(N2CCCC2)nc1 ZINC000164965665 331305475 /nfs/dbraw/zinc/30/54/75/331305475.db2.gz SMZHDCSARJRDOQ-UHFFFAOYSA-N -1 3 287.338 3.139 10 10 CGCEHM Cc1cc(O)c2c(C=O)c([O-])c(O)c(C(C)C)c2c1 ZINC000000898819 560179371 /nfs/dbraw/zinc/17/93/71/560179371.db2.gz WWHRTLINNBKCGL-UHFFFAOYSA-N -1 3 260.289 3.201 10 10 biogenic,in-vitro CGCEHM [O-]c1ccc(Cl)cc1CN1CCCC[C@H]1c1cn[nH]c1 ZINC000093438160 370129548 /nfs/dbraw/zinc/12/95/48/370129548.db2.gz UGKLPHSGERLBOU-AWEZNQCLSA-N -1 3 291.782 3.496 10 10 CGCEHM CC(C)c1nc([C@H]2CCCN2Cc2ccccc2[O-])no1 ZINC000179567385 392704195 /nfs/dbraw/zinc/70/41/95/392704195.db2.gz WVGLVISCYYDTRB-CYBMUJFWSA-N -1 3 287.363 3.236 10 10 CGCEHM [O-]c1c(F)cccc1CNCc1cc(F)ccc1F ZINC000083494240 618009215 /nfs/dbraw/zinc/00/92/15/618009215.db2.gz FSKUHKCAZWDEIJ-UHFFFAOYSA-N -1 3 267.250 3.099 10 10 CGCEHM Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2)c([O-])c1 ZINC000020390486 171179581 /nfs/dbraw/zinc/17/95/81/171179581.db2.gz UCSCDZBWPUIPPU-OAHLLOKOSA-N -1 3 270.307 3.278 10 10 CGCEHM Cc1csc([C@@H](C)NCc2cccc(F)c2[O-])n1 ZINC000158779254 618734644 /nfs/dbraw/zinc/73/46/44/618734644.db2.gz ZQPLISNROQLUDZ-SECBINFHSA-N -1 3 266.341 3.147 10 10 CGCEHM [O-]c1ccc(Cl)cc1CN1CCCC[C@@H]1c1cn[nH]c1 ZINC000093438159 370129747 /nfs/dbraw/zinc/12/97/47/370129747.db2.gz UGKLPHSGERLBOU-CQSZACIVSA-N -1 3 291.782 3.496 10 10 CGCEHM CN(C)c1ccccc1NCc1cccc(F)c1[O-] ZINC000158708814 640014845 /nfs/dbraw/zinc/01/48/45/640014845.db2.gz CVWKEAZOXHWMRU-UHFFFAOYSA-N -1 3 260.312 3.209 10 10 CGCEHM Cc1ccc([C@@H]2CC(c3ccccc3[O-])=NN2)cc1 ZINC000008550461 170339763 /nfs/dbraw/zinc/33/97/63/170339763.db2.gz AMVUXBJKOZVPMA-AWEZNQCLSA-N -1 3 252.317 3.139 10 10 CGCEHM COc1ccc(F)c(NCc2cccc(F)c2[O-])c1 ZINC000158810621 619429257 /nfs/dbraw/zinc/42/92/57/619429257.db2.gz OSFXLKWJKJZRGF-UHFFFAOYSA-N -1 3 265.259 3.291 10 10 CGCEHM COC(=O)Nc1cccc(NCc2cccc(F)c2[O-])c1 ZINC000165024306 622854100 /nfs/dbraw/zinc/85/41/00/622854100.db2.gz HWEQPKAYMPYFIL-UHFFFAOYSA-N -1 3 290.294 3.322 10 10 CGCEHM [O-]c1c(F)cccc1CNc1ccc2n[nH]cc2c1 ZINC000158701866 640014633 /nfs/dbraw/zinc/01/46/33/640014633.db2.gz QZDCUNOKWHLSPZ-UHFFFAOYSA-N -1 3 257.268 3.020 10 10 CGCEHM CCCc1ccc2c(c1[O-])C(=O)c1c(OC)cccc1C2=O ZINC000013454714 368653603 /nfs/dbraw/zinc/65/36/03/368653603.db2.gz CRPJRDSZFQFPNI-UHFFFAOYSA-N -1 3 296.322 3.129 10 10 CGCEHM [O-]c1c(Cl)cccc1CN[C@@H]1COc2ccccc21 ZINC000124809208 392437120 /nfs/dbraw/zinc/43/71/20/392437120.db2.gz XKCHCLROZQTLLC-CYBMUJFWSA-N -1 3 275.735 3.269 10 10 CGCEHM C[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1[O-] ZINC000090649474 180018040 /nfs/dbraw/zinc/01/80/40/180018040.db2.gz FUZFCKGETMLHIO-MRAWALMUSA-N -1 3 281.355 3.373 10 10 CGCEHM CC(C)c1nc([C@@H]2CCCN2Cc2ccccc2[O-])no1 ZINC000179567378 392703746 /nfs/dbraw/zinc/70/37/46/392703746.db2.gz WVGLVISCYYDTRB-ZDUSSCGKSA-N -1 3 287.363 3.236 10 10 CGCEHM [O-]c1c(Cl)cccc1CN1CCCC[C@@H]1c1cn[nH]c1 ZINC000180263195 329219014 /nfs/dbraw/zinc/21/90/14/329219014.db2.gz XQHQGJNZGKGFNL-CQSZACIVSA-N -1 3 291.782 3.496 10 10 CGCEHM O=C1CCc2cc(NCc3cccc(F)c3[O-])ccc2N1 ZINC000165003929 622852987 /nfs/dbraw/zinc/85/29/87/622852987.db2.gz TXTXSKGSUSZPKM-UHFFFAOYSA-N -1 3 286.306 3.028 10 10 CGCEHM [O-]c1ccc(Cl)cc1CN1CCO[C@@H]2CCCC[C@H]21 ZINC000228155553 623044407 /nfs/dbraw/zinc/04/44/07/623044407.db2.gz AXSDCJXBSSWJQI-UKRRQHHQSA-N -1 3 281.783 3.189 10 10 CGCEHM [O-]c1ccc(Cl)cc1CN1CCO[C@@H]2CCCC[C@@H]21 ZINC000133465472 636900680 /nfs/dbraw/zinc/90/06/80/636900680.db2.gz AXSDCJXBSSWJQI-DZGCQCFKSA-N -1 3 281.783 3.189 10 10 CGCEHM O=C(C(=O)c1cccc([O-])c1)c1ccc(OC(F)F)cc1 ZINC000169050253 346192176 /nfs/dbraw/zinc/19/21/76/346192176.db2.gz IRZADLACXZPDAG-UHFFFAOYSA-N -1 3 292.237 3.059 10 10 CGCEHM Cn1cc([C@H]2CCCN2Cc2cc(Cl)ccc2[O-])cn1 ZINC000131875100 371135890 /nfs/dbraw/zinc/13/58/90/371135890.db2.gz PEKDUMGJFNOGMT-CQSZACIVSA-N -1 3 291.782 3.116 10 10 CGCEHM CC[C@H](NCc1cccc(F)c1[O-])c1nccs1 ZINC000158778628 618734739 /nfs/dbraw/zinc/73/47/39/618734739.db2.gz BUJDHXLGHAWBBL-NSHDSACASA-N -1 3 266.341 3.229 10 10 CGCEHM Cc1cnc([C@H](C)NCc2c([O-])cccc2Cl)o1 ZINC000227555800 623023144 /nfs/dbraw/zinc/02/31/44/623023144.db2.gz BTPQCXMEIPULRZ-VIFPVBQESA-N -1 3 266.728 3.193 10 10 CGCEHM [O-]c1ccc(Cl)cc1CN1CCO[C@H]2CCCC[C@H]21 ZINC000228155565 623044599 /nfs/dbraw/zinc/04/45/99/623044599.db2.gz AXSDCJXBSSWJQI-HIFRSBDPSA-N -1 3 281.783 3.189 10 10 CGCEHM Cc1ccc([C@H]2CC(c3cccs3)=NN2)c([O-])c1 ZINC000020390506 171179341 /nfs/dbraw/zinc/17/93/41/171179341.db2.gz PHVDRRRZFQISBO-LLVKDONJSA-N -1 3 258.346 3.201 10 10 CGCEHM COc1ccc(C)cc1NCc1cccc(F)c1[O-] ZINC000083445811 625520509 /nfs/dbraw/zinc/52/05/09/625520509.db2.gz XQOYOUURXVJJLO-UHFFFAOYSA-N -1 3 261.296 3.460 10 10 CGCEHM [O-]c1ccc(Cl)cc1CN1CCO[C@H]2CCCC[C@@H]21 ZINC000133465257 636900085 /nfs/dbraw/zinc/90/00/85/636900085.db2.gz AXSDCJXBSSWJQI-ZFWWWQNUSA-N -1 3 281.783 3.189 10 10 CGCEHM CC(=O)c1cc(F)cc(CN[C@H](C)c2ccc(C)o2)c1[O-] ZINC000182579022 374291947 /nfs/dbraw/zinc/29/19/47/374291947.db2.gz QKMMEWOHYPNVEC-SNVBAGLBSA-N -1 3 291.322 3.486 10 10 CGCEHM CCc1ccc([O-])c([C@H]2CC(c3ccccc3)=NN2)c1 ZINC000020390246 171179177 /nfs/dbraw/zinc/17/91/77/171179177.db2.gz SXVUEHGDWGLRJD-MRXNPFEDSA-N -1 3 266.344 3.393 10 10 CGCEHM CN(C)c1ccc(NCc2cccc(F)c2[O-])cc1 ZINC000083440154 625520455 /nfs/dbraw/zinc/52/04/55/625520455.db2.gz FPUJUYCFBDNWOC-UHFFFAOYSA-N -1 3 260.312 3.209 10 10 CGCEHM [O-]c1c(F)cccc1CNc1ccc(-n2cccn2)cc1 ZINC000164963963 622852643 /nfs/dbraw/zinc/85/26/43/622852643.db2.gz UUCOWPGXJLJEEQ-UHFFFAOYSA-N -1 3 283.306 3.329 10 10 CGCEHM Cn1cc([C@H]2CCCN2Cc2cccc(Cl)c2[O-])cn1 ZINC000180052938 373959669 /nfs/dbraw/zinc/95/96/69/373959669.db2.gz KEDKUUPWAWNHKZ-CQSZACIVSA-N -1 3 291.782 3.116 10 10 CGCEHM CCc1ccc([O-])c([C@H]2CC(c3cccs3)=NN2)c1 ZINC000020390285 171179012 /nfs/dbraw/zinc/17/90/12/171179012.db2.gz NPQVSQHMODHLLS-GFCCVEGCSA-N -1 3 272.373 3.455 10 10 CGCEHM [O-]c1c(F)cccc1CNCc1ccc(F)cc1F ZINC000083494244 618009310 /nfs/dbraw/zinc/00/93/10/618009310.db2.gz MOECYSPYRPZSAW-UHFFFAOYSA-N -1 3 267.250 3.099 10 10 CGCEHM [O-]c1ccccc1C1=NN[C@@H](c2ccccc2Cl)C1 ZINC000038183374 174136060 /nfs/dbraw/zinc/13/60/60/174136060.db2.gz LZNZESSYBZBIPP-CYBMUJFWSA-N -1 3 272.735 3.484 10 10 CGCEHM [O-]c1ccc(Cl)cc1CN[C@H]1COc2ccccc21 ZINC000070070138 260151407 /nfs/dbraw/zinc/15/14/07/260151407.db2.gz GYTPQXYPNSQQQH-ZDUSSCGKSA-N -1 3 275.735 3.269 10 10 CGCEHM [O-]c1ccc(Cl)cc1CNc1ccc(CO)cc1 ZINC000083461511 178485479 /nfs/dbraw/zinc/48/54/79/178485479.db2.gz DEVWPOIJOJFREL-UHFFFAOYSA-N -1 3 263.724 3.150 10 10 CGCEHM CC[C@H](NC(=O)OC)c1c([O-])ccc2ccccc21 ZINC000616217789 348799538 /nfs/dbraw/zinc/79/95/38/348799538.db2.gz IFIGFRQTFFSUHZ-LBPRGKRZSA-N -1 3 259.305 3.353 10 10 CGCEHM O=C(c1cccc(O)c1[O-])N1CC=C(c2ccccc2)CC1 ZINC000186771013 329349780 /nfs/dbraw/zinc/34/97/80/329349780.db2.gz LMOMMFUXNBSFGL-UHFFFAOYSA-N -1 3 295.338 3.027 10 10 CGCEHM CC(=O)c1cc(Cl)cc(CN2CCS[C@@H](C)C2)c1[O-] ZINC000135820973 637188377 /nfs/dbraw/zinc/18/83/77/637188377.db2.gz XTNOSLOHQAAKLJ-VIFPVBQESA-N -1 3 299.823 3.186 10 10 CGCEHM Cc1ccc([C@H]2CC(c3ccccc3)=NN2)c([O-])c1 ZINC000020390465 171179726 /nfs/dbraw/zinc/17/97/26/171179726.db2.gz UUISTKQXZRIZSA-OAHLLOKOSA-N -1 3 252.317 3.139 10 10 CGCEHM CC(C)Cc1ccc2c(c1O)C(=O)c1c([O-])cccc1C2=O ZINC000013454739 368653264 /nfs/dbraw/zinc/65/32/64/368653264.db2.gz GRSKERDPZVDLPE-UHFFFAOYSA-N -1 3 296.322 3.072 10 10 CGCEHM [O-]c1ccc(F)cc1CNc1cccc2c1OCCC2 ZINC000371492969 379164886 /nfs/dbraw/zinc/16/48/86/379164886.db2.gz LCVJZOZBWCDYEC-UHFFFAOYSA-N -1 3 273.307 3.468 10 10 CGCEHM Cc1ccc([C@@H]2CC(c3cccs3)=NN2)c([O-])c1 ZINC000020390501 171179478 /nfs/dbraw/zinc/17/94/78/171179478.db2.gz PHVDRRRZFQISBO-NSHDSACASA-N -1 3 258.346 3.201 10 10 CGCEHM CCCCc1ccc2c(c1O)C(=O)c1c([O-])cccc1C2=O ZINC000013454736 368652917 /nfs/dbraw/zinc/65/29/17/368652917.db2.gz GWXUHLWQLHEPJZ-UHFFFAOYSA-N -1 3 296.322 3.216 10 10 CGCEHM Cc1ccc([C@H]2CC(c3ccccc3[O-])=NN2)cc1 ZINC000008550528 170339777 /nfs/dbraw/zinc/33/97/77/170339777.db2.gz AMVUXBJKOZVPMA-CQSZACIVSA-N -1 3 252.317 3.139 10 10 CGCEHM COCCOc1ccc(NCc2cccc(F)c2[O-])cc1 ZINC000164999333 331305575 /nfs/dbraw/zinc/30/55/75/331305575.db2.gz MNZWEXHSLXWZPF-UHFFFAOYSA-N -1 3 291.322 3.169 10 10 CGCEHM CC(=O)Nc1ccc(NCc2cccc(F)c2[O-])cc1 ZINC000164923323 622850545 /nfs/dbraw/zinc/85/05/45/622850545.db2.gz BNYVLHOOCALJSG-UHFFFAOYSA-N -1 3 274.295 3.102 10 10 CGCEHM [O-]c1c(Cl)cccc1CN[C@H]1COc2ccccc21 ZINC000124809452 392436896 /nfs/dbraw/zinc/43/68/96/392436896.db2.gz XKCHCLROZQTLLC-ZDUSSCGKSA-N -1 3 275.735 3.269 10 10 CGCEHM Cc1cnc([C@H](C)NCc2cccc(F)c2[O-])s1 ZINC000135889332 371453441 /nfs/dbraw/zinc/45/34/41/371453441.db2.gz FFTJDGZQLJNVIB-VIFPVBQESA-N -1 3 266.341 3.147 10 10 CGCEHM CC(=O)Nc1cccc(NCc2cccc(F)c2[O-])c1 ZINC000164930715 622851103 /nfs/dbraw/zinc/85/11/03/622851103.db2.gz LCZZYEYRXLABNO-UHFFFAOYSA-N -1 3 274.295 3.102 10 10 CGCEHM [O-]c1cccc(Cl)c1CN1CCO[C@@H]2CCCC[C@H]21 ZINC000228156031 623044551 /nfs/dbraw/zinc/04/45/51/623044551.db2.gz XFTFNSZJTRBZRQ-UKRRQHHQSA-N -1 3 281.783 3.189 10 10 CGCEHM Cc1cnc([C@@H](C)NCc2cccc(F)c2[O-])s1 ZINC000135889291 371453277 /nfs/dbraw/zinc/45/32/77/371453277.db2.gz FFTJDGZQLJNVIB-SECBINFHSA-N -1 3 266.341 3.147 10 10 CGCEHM [O-]c1ccc(CNc2ccc(O)cc2)cc1Br ZINC000062702655 526350951 /nfs/dbraw/zinc/35/09/51/526350951.db2.gz BAHVAPCPENHJAH-UHFFFAOYSA-N -1 3 294.148 3.472 10 10 CGCEHM CC(=O)Nc1ccc(C)c(NCc2cccc(F)c2[O-])c1 ZINC000165005337 622853388 /nfs/dbraw/zinc/85/33/88/622853388.db2.gz XUXBLHVBEQYXDF-UHFFFAOYSA-N -1 3 288.322 3.410 10 10 CGCEHM Cc1ccc([C@@H](C)NC(=O)c2cccc(O)c2[O-])cc1F ZINC000126486309 635031916 /nfs/dbraw/zinc/03/19/16/635031916.db2.gz MBJLQAHJAZYOCO-SNVBAGLBSA-N -1 3 289.306 3.036 10 10 CGCEHM [O-]c1c(Cl)cccc1CN1CCCC[C@H]1c1cn[nH]c1 ZINC000180263211 329219102 /nfs/dbraw/zinc/21/91/02/329219102.db2.gz XQHQGJNZGKGFNL-AWEZNQCLSA-N -1 3 291.782 3.496 10 10 CGCEHM Cc1cnc([C@@H](C)NCc2cc(Cl)ccc2[O-])o1 ZINC000227555907 619280383 /nfs/dbraw/zinc/28/03/83/619280383.db2.gz OAHQXYYHSGHUTO-SECBINFHSA-N -1 3 266.728 3.193 10 10 CGCEHM COc1ccc(C2=NN[C@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000008550459 170339797 /nfs/dbraw/zinc/33/97/97/170339797.db2.gz KWWBBKPIFYRUGV-HNNXBMFYSA-N -1 3 282.343 3.148 10 10 CGCEHM CCN(CC)c1ccc(NCc2cccc(F)c2[O-])cn1 ZINC000164971159 622852459 /nfs/dbraw/zinc/85/24/59/622852459.db2.gz XKVCQGQVUNDVIN-UHFFFAOYSA-N -1 3 289.354 3.385 10 10 CGCEHM Cn1cc([C@@H]2CCCN2Cc2cccc(Cl)c2[O-])cn1 ZINC000180052920 373959487 /nfs/dbraw/zinc/95/94/87/373959487.db2.gz KEDKUUPWAWNHKZ-AWEZNQCLSA-N -1 3 291.782 3.116 10 10 CGCEHM COc1ccc(C2=NN[C@H](c3ccc(C)cc3[O-])C2)cc1 ZINC000020390527 171179715 /nfs/dbraw/zinc/17/97/15/171179715.db2.gz BWNLIZUVVQCLRO-INIZCTEOSA-N -1 3 282.343 3.148 10 10 CGCEHM [O-]c1ccccc1C1=NN[C@H](c2ccccc2Cl)C1 ZINC000038183373 174135844 /nfs/dbraw/zinc/13/58/44/174135844.db2.gz LZNZESSYBZBIPP-ZDUSSCGKSA-N -1 3 272.735 3.484 10 10 CGCEHM COC(=O)Nc1ccc(NCc2cccc(F)c2[O-])cc1 ZINC000164995203 622853499 /nfs/dbraw/zinc/85/34/99/622853499.db2.gz LKNMYVJHQSORSX-UHFFFAOYSA-N -1 3 290.294 3.322 10 10 CGCEHM CC[C@@H](NC(=O)OC)c1c([O-])ccc2ccccc21 ZINC000616217779 348799339 /nfs/dbraw/zinc/79/93/39/348799339.db2.gz IFIGFRQTFFSUHZ-GFCCVEGCSA-N -1 3 259.305 3.353 10 10 CGCEHM Cc1ccc(C2=NN[C@H](c3ccc(C)cc3[O-])C2)o1 ZINC000020390511 171179482 /nfs/dbraw/zinc/17/94/82/171179482.db2.gz FQPWFQYXCGLWSJ-LBPRGKRZSA-N -1 3 256.305 3.041 10 10 CGCEHM Cc1ccc(C2=NN[C@@H](c3ccc(C)cc3[O-])C2)cc1 ZINC000020390470 171179493 /nfs/dbraw/zinc/17/94/93/171179493.db2.gz OVXCCFAVKKQIKG-MRXNPFEDSA-N -1 3 266.344 3.448 10 10 CGCEHM COc1ccc([C@@H](C)NCc2nc(C)cs2)c([O-])c1 ZINC000038090882 174105107 /nfs/dbraw/zinc/10/51/07/174105107.db2.gz DYROYIZWMKYAGA-SNVBAGLBSA-N -1 3 278.377 3.017 10 10 CGCEHM C[C@H](C(=O)OC(C)(C)C)N(C)Cc1cc(Cl)ccc1[O-] ZINC000131507779 636671708 /nfs/dbraw/zinc/67/17/08/636671708.db2.gz BHOARTGVOSBOGO-SNVBAGLBSA-N -1 3 299.798 3.208 10 10 CGCEHM O=C1c2ccccc2-c2nnc(-c3ccccc3[O-])cc21 ZINC000027301255 368870100 /nfs/dbraw/zinc/87/01/00/368870100.db2.gz JJLVJJOBVRHBKN-UHFFFAOYSA-N -1 3 274.279 3.061 10 10 CGCEHM Cc1noc(CN[C@@H](C)c2ccc3ccccc3c2[O-])n1 ZINC000038034487 260124466 /nfs/dbraw/zinc/12/44/66/260124466.db2.gz BUSJVDRFFSACGA-JTQLQIEISA-N -1 3 283.331 3.088 10 10 CGCEHM [O-]c1c(F)cccc1CNc1cccc2c1OCCC2 ZINC000368016405 526331183 /nfs/dbraw/zinc/33/11/83/526331183.db2.gz HPYCIGAHWKZHAY-UHFFFAOYSA-N -1 3 273.307 3.468 10 10 CGCEHM COc1cc(NCc2cccc(F)c2[O-])cc(OC)c1 ZINC000164926929 622850815 /nfs/dbraw/zinc/85/08/15/622850815.db2.gz RAYABUAWAWEBID-UHFFFAOYSA-N -1 3 277.295 3.161 10 10 CGCEHM [O-]c1c(F)cccc1CNc1ccccc1-n1cccn1 ZINC000164972767 622852514 /nfs/dbraw/zinc/85/25/14/622852514.db2.gz SEHXQBKPKIAVPC-UHFFFAOYSA-N -1 3 283.306 3.329 10 10 CGCEHM [O-]c1cccc(Cl)c1CN1CCO[C@@H]2CCCC[C@@H]21 ZINC000133474524 636900615 /nfs/dbraw/zinc/90/06/15/636900615.db2.gz XFTFNSZJTRBZRQ-DZGCQCFKSA-N -1 3 281.783 3.189 10 10 CGCEHM Cc1nc([C@@H]2CCCN2Cc2ccccc2[O-])cs1 ZINC000189919778 329390208 /nfs/dbraw/zinc/39/02/08/329390208.db2.gz LBZOCXCPKRJNGE-AWEZNQCLSA-N -1 3 274.389 3.494 10 10 CGCEHM COc1ccc(C2=NN[C@@H](c3ccc(C)cc3[O-])C2)cc1 ZINC000020390522 171179586 /nfs/dbraw/zinc/17/95/86/171179586.db2.gz BWNLIZUVVQCLRO-MRXNPFEDSA-N -1 3 282.343 3.148 10 10 CGCEHM COc1ccc(NCc2cccc(F)c2[O-])c(OC)c1 ZINC000164924255 622851017 /nfs/dbraw/zinc/85/10/17/622851017.db2.gz YDTMAXQIZCDYDA-UHFFFAOYSA-N -1 3 277.295 3.161 10 10 CGCEHM CC(C)Oc1ncccc1CNCc1cccc(F)c1[O-] ZINC000165034203 622854441 /nfs/dbraw/zinc/85/44/41/622854441.db2.gz DPWZSDAZJLQGAH-UHFFFAOYSA-N -1 3 290.338 3.003 10 10 CGCEHM Cc1cnc([C@@H](C)NCc2c([O-])cccc2Cl)o1 ZINC000227555796 620288455 /nfs/dbraw/zinc/28/84/55/620288455.db2.gz BTPQCXMEIPULRZ-SECBINFHSA-N -1 3 266.728 3.193 10 10 CGCEHM COc1ccc(OC)c(NCc2cccc(F)c2[O-])c1 ZINC000164927599 622850500 /nfs/dbraw/zinc/85/05/00/622850500.db2.gz NNPASFQDSNVWGK-UHFFFAOYSA-N -1 3 277.295 3.161 10 10 CGCEHM Cn1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2[O-])cn1 ZINC000131874893 371136280 /nfs/dbraw/zinc/13/62/80/371136280.db2.gz PEKDUMGJFNOGMT-AWEZNQCLSA-N -1 3 291.782 3.116 10 10 CGCEHM Cc1nn(C)c(C)c1NCc1cc(Cl)ccc1[O-] ZINC000020135195 171022545 /nfs/dbraw/zinc/02/25/45/171022545.db2.gz PJEUQUBHRBHFLO-UHFFFAOYSA-N -1 3 265.744 3.008 10 10 CGCEHM Cc1ccc(C2=NN[C@H](c3ccc(C)cc3[O-])C2)cc1 ZINC000020390475 171179788 /nfs/dbraw/zinc/17/97/88/171179788.db2.gz OVXCCFAVKKQIKG-INIZCTEOSA-N -1 3 266.344 3.448 10 10 CGCEHM C[C@@H](NCc1cc(Cl)ccc1[O-])c1ccco1 ZINC000035738893 172392493 /nfs/dbraw/zinc/39/24/93/172392493.db2.gz PLOIPFJMMOGXOP-SECBINFHSA-N -1 3 251.713 3.489 10 10 CGCEHM CCc1ccc([O-])c([C@@H]2CC(c3cccs3)=NN2)c1 ZINC000020390281 171179204 /nfs/dbraw/zinc/17/92/04/171179204.db2.gz NPQVSQHMODHLLS-LBPRGKRZSA-N -1 3 272.373 3.455 10 10 CGCEHM [O-]c1ccc2ccccc2c1CNc1nncs1 ZINC000083421414 178431157 /nfs/dbraw/zinc/43/11/57/178431157.db2.gz XAAORXDOGMPLIQ-UHFFFAOYSA-N -1 3 257.318 3.009 10 10 CGCEHM COc1ccc(C2=NN[C@@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000008550526 170339904 /nfs/dbraw/zinc/33/99/04/170339904.db2.gz KWWBBKPIFYRUGV-OAHLLOKOSA-N -1 3 282.343 3.148 10 10 CGCEHM Cc1ccc(C2=NN[C@@H](c3cc(Cl)ccc3[O-])C2)o1 ZINC000020390563 171179414 /nfs/dbraw/zinc/17/94/14/171179414.db2.gz FMZZVZZQIBVULC-LLVKDONJSA-N -1 3 276.723 3.386 10 10 CGCEHM [O-]c1cc(O)c(O)cc1-c1nc2ccccc2s1 ZINC000072175140 176334298 /nfs/dbraw/zinc/33/42/98/176334298.db2.gz MFMCXBGEUIDIID-UHFFFAOYSA-N -1 3 259.286 3.080 10 10 CGCEHM COC(=O)c1cccc(NCc2cccc(F)c2[O-])c1C ZINC000164977168 622852469 /nfs/dbraw/zinc/85/24/69/622852469.db2.gz FOVSJFFVIMJCAT-UHFFFAOYSA-N -1 3 289.306 3.238 10 10 CGCEHM [O-]c1cccc(Cl)c1CN1CCO[C@H]2CCCC[C@@H]21 ZINC000133474291 618401742 /nfs/dbraw/zinc/40/17/42/618401742.db2.gz XFTFNSZJTRBZRQ-ZFWWWQNUSA-N -1 3 281.783 3.189 10 10 CGCEHM CCc1ccc([O-])c([C@@H]2CC(c3ccccc3)=NN2)c1 ZINC000020390240 171179024 /nfs/dbraw/zinc/17/90/24/171179024.db2.gz SXVUEHGDWGLRJD-INIZCTEOSA-N -1 3 266.344 3.393 10 10 CGCEHM Cc1ccc(C2=NN[C@@H](c3ccc(C)cc3[O-])C2)o1 ZINC000020390516 171179539 /nfs/dbraw/zinc/17/95/39/171179539.db2.gz FQPWFQYXCGLWSJ-GFCCVEGCSA-N -1 3 256.305 3.041 10 10 CGCEHM [O-]c1ccccc1CNCc1ncc(-c2ccccc2)cn1 ZINC000185874629 329334194 /nfs/dbraw/zinc/33/41/94/329334194.db2.gz ZYZABKUCZRRTQV-UHFFFAOYSA-N -1 3 291.354 3.139 10 10 CGCEHM CC(=O)Nc1ccc(NCc2cccc(F)c2[O-])cc1C ZINC000164946128 622851833 /nfs/dbraw/zinc/85/18/33/622851833.db2.gz VXKRXBMDRTYNTR-UHFFFAOYSA-N -1 3 288.322 3.410 10 10 CGCEHM [O-]c1c(F)cccc1CNc1ccc2c(c1)OCCCO2 ZINC000164925607 622850756 /nfs/dbraw/zinc/85/07/56/622850756.db2.gz LKRKXZJOGHAUEO-UHFFFAOYSA-N -1 3 289.306 3.305 10 10 CGCEHM CC(=O)Nc1cc(NCc2cccc(F)c2[O-])ccc1C ZINC000165001384 622853467 /nfs/dbraw/zinc/85/34/67/622853467.db2.gz OUXMLGOLWQZBPG-UHFFFAOYSA-N -1 3 288.322 3.410 10 10 CGCEHM [O-]c1ccc(Cl)c(F)c1CN[C@@H]1COc2ccccc21 ZINC000190959948 329403405 /nfs/dbraw/zinc/40/34/05/329403405.db2.gz PANOEDOIJVQFKI-GFCCVEGCSA-N -1 3 293.725 3.408 10 10 CGCEHM O=C1c2cccc([O-])c2C(=O)c2c(Cl)ccc(Cl)c21 ZINC000034551504 344940082 /nfs/dbraw/zinc/94/00/82/344940082.db2.gz NCFICXMFYLFSRZ-UHFFFAOYSA-N -1 3 293.105 3.474 10 10 CGCEHM [O-]c1c(F)cccc1CN[C@@H]1CCCc2occc21 ZINC000158682056 392574032 /nfs/dbraw/zinc/57/40/32/392574032.db2.gz UAJVIICPFJVKBL-CYBMUJFWSA-N -1 3 261.296 3.292 10 10 CGCEHM Cc1ccc([C@H]2CN(Cc3cc(F)ccc3[O-])CCO2)o1 ZINC000180246394 329218877 /nfs/dbraw/zinc/21/88/77/329218877.db2.gz IBDSCBGWWVNIMJ-MRXNPFEDSA-N -1 3 291.322 3.006 10 10 CGCEHM CCCC[C@H](NO)c1cc(Br)ccc1[O-] ZINC000308760372 346468034 /nfs/dbraw/zinc/46/80/34/346468034.db2.gz JWXNDJZRIIQDDB-JTQLQIEISA-N -1 3 274.158 3.365 10 10 CGCEHM Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2)c([O-])c1 ZINC000020390479 171179645 /nfs/dbraw/zinc/17/96/45/171179645.db2.gz UCSCDZBWPUIPPU-HNNXBMFYSA-N -1 3 270.307 3.278 10 10 CGCEHM Cc1ccc([C@@H]2CN(Cc3cc(F)ccc3[O-])CCO2)o1 ZINC000180246374 329218890 /nfs/dbraw/zinc/21/88/90/329218890.db2.gz IBDSCBGWWVNIMJ-INIZCTEOSA-N -1 3 291.322 3.006 10 10 CGCEHM O=C(Cc1cc(O)c([O-])cc1Cl)OCc1ccccc1 ZINC000211803534 376134587 /nfs/dbraw/zinc/13/45/87/376134587.db2.gz VQROFARSXWQNIX-UHFFFAOYSA-N -1 3 292.718 3.037 10 10 CGCEHM Cc1ccc([C@@H]2CC(c3ccccc3)=NN2)c([O-])c1 ZINC000020390461 171179599 /nfs/dbraw/zinc/17/95/99/171179599.db2.gz UUISTKQXZRIZSA-HNNXBMFYSA-N -1 3 252.317 3.139 10 10 CGCEHM Cc1ccc(C2=NN[C@H](c3cc(Cl)ccc3[O-])C2)o1 ZINC000020390567 171179621 /nfs/dbraw/zinc/17/96/21/171179621.db2.gz FMZZVZZQIBVULC-NSHDSACASA-N -1 3 276.723 3.386 10 10 CGCEHM CC[C@@H](NCc1cccc(F)c1[O-])c1nccs1 ZINC000158778768 618734909 /nfs/dbraw/zinc/73/49/09/618734909.db2.gz BUJDHXLGHAWBBL-LLVKDONJSA-N -1 3 266.341 3.229 10 10 CGCEHM CC(C)(NCc1cccc(F)c1[O-])c1nccs1 ZINC000226608872 376366225 /nfs/dbraw/zinc/36/62/25/376366225.db2.gz NSSTZCWTXDNOMM-UHFFFAOYSA-N -1 3 266.341 3.013 10 10 CGCEHM C[C@H]1CN(Cc2ccccc2[O-])C[C@@H](c2ccsc2)O1 ZINC000245581155 376860891 /nfs/dbraw/zinc/86/08/91/376860891.db2.gz BMTAIFFPNQFUGS-LRDDRELGSA-N -1 3 289.400 3.416 10 10 CGCEHM Cc1ccc([C@H](C)NC(=O)c2cccc(O)c2[O-])cc1F ZINC000126486565 635032094 /nfs/dbraw/zinc/03/20/94/635032094.db2.gz MBJLQAHJAZYOCO-JTQLQIEISA-N -1 3 289.306 3.036 10 10 CGCEHM Cc1csc([C@H](C)NCc2cccc(F)c2[O-])n1 ZINC000158779392 640017388 /nfs/dbraw/zinc/01/73/88/640017388.db2.gz ZQPLISNROQLUDZ-VIFPVBQESA-N -1 3 266.341 3.147 10 10 CGCEHM C[C@@H]1CN(Cc2ccccc2[O-])C[C@@H](c2ccsc2)O1 ZINC000245581159 376860420 /nfs/dbraw/zinc/86/04/20/376860420.db2.gz BMTAIFFPNQFUGS-WBMJQRKESA-N -1 3 289.400 3.416 10 10 CGCEHM Cc1cnc([C@H](C)NCc2cc(Cl)ccc2[O-])o1 ZINC000227555914 623023236 /nfs/dbraw/zinc/02/32/36/623023236.db2.gz OAHQXYYHSGHUTO-VIFPVBQESA-N -1 3 266.728 3.193 10 10 CGCEHM [O-]c1ccc(Cl)cc1CN[C@@H]1COc2ccccc21 ZINC000070070137 260151347 /nfs/dbraw/zinc/15/13/47/260151347.db2.gz GYTPQXYPNSQQQH-CYBMUJFWSA-N -1 3 275.735 3.269 10 10 CGCEHM C[C@H](NC(=O)c1cccc(O)c1[O-])c1cccc(Cl)c1 ZINC000126312376 634959674 /nfs/dbraw/zinc/95/96/74/634959674.db2.gz XUQLSWXTUFJDHT-VIFPVBQESA-N -1 3 291.734 3.242 10 10 CGCEHM c1ccc2nc3c4ccccc4c4n[n-]nc4c3nc2c1 ZINC000095931724 370201139 /nfs/dbraw/zinc/20/11/39/370201139.db2.gz YBNABPZVTLHSKO-UHFFFAOYSA-N -1 3 271.283 3.208 10 10 CGCEHM Cc1noc(CN[C@H](C)c2ccc3ccccc3c2[O-])n1 ZINC000038034488 260124301 /nfs/dbraw/zinc/12/43/01/260124301.db2.gz BUSJVDRFFSACGA-SNVBAGLBSA-N -1 3 283.331 3.088 10 10 CGCEHM CCC(=O)Nc1ccc(NCc2cccc(F)c2[O-])cc1 ZINC000164984897 622853598 /nfs/dbraw/zinc/85/35/98/622853598.db2.gz CLVKNIYVILARSV-UHFFFAOYSA-N -1 3 288.322 3.492 10 10 CGCEHM COc1ccc(NCc2cccc(F)c2[O-])c(C)c1 ZINC000158762002 640016915 /nfs/dbraw/zinc/01/69/15/640016915.db2.gz IRSHIIGXCCTVPW-UHFFFAOYSA-N -1 3 261.296 3.460 10 10 CGCEHM CC(=O)c1cc(F)cc(CN[C@@H](C)c2ccc(C)o2)c1[O-] ZINC000182579041 374292113 /nfs/dbraw/zinc/29/21/13/374292113.db2.gz QKMMEWOHYPNVEC-JTQLQIEISA-N -1 3 291.322 3.486 10 10 CGCEHM CCc1ccc([O-])c([C@@H]2CC(c3ccc(OC)cc3)=NN2)c1 ZINC000020390304 171178660 /nfs/dbraw/zinc/17/86/60/171178660.db2.gz LWHVBQWDMRBHNG-KRWDZBQOSA-N -1 3 296.370 3.402 10 10 CGCEHM CC(C)Oc1ncccc1NCc1cccc(F)c1[O-] ZINC000165034342 622854626 /nfs/dbraw/zinc/85/46/26/622854626.db2.gz DYDIFMOFJNCUEW-UHFFFAOYSA-N -1 3 276.311 3.326 10 10 CGCEHM [O-]c1c(F)cccc1CNc1ccc2c(c1)OC(F)(F)O2 ZINC000164928900 622850604 /nfs/dbraw/zinc/85/06/04/622850604.db2.gz JBKGZXWWVZLJBZ-UHFFFAOYSA-N -1 3 297.232 3.465 10 10 CGCEHM [O-]c1ccc(F)cc1CNc1c(F)cccc1F ZINC000083394636 178402641 /nfs/dbraw/zinc/40/26/41/178402641.db2.gz XDYHDMUEKGOXIJ-UHFFFAOYSA-N -1 3 253.223 3.422 10 10 CGCEHM O=[N+]([O-])c1cccc(NCc2ccc3cccnc3c2[O-])c1 ZINC000005331329 170086408 /nfs/dbraw/zinc/08/64/08/170086408.db2.gz HCOIUCBSOQSYPR-UHFFFAOYSA-N -1 3 295.298 3.461 10 10 CGCEHM CCc1ccc([O-])c([C@@H]2CC(c3ccc(C)o3)=NN2)c1 ZINC000020390293 171179079 /nfs/dbraw/zinc/17/90/79/171179079.db2.gz BKKZOIQORUJSFD-ZDUSSCGKSA-N -1 3 270.332 3.295 10 10 CGCEHM COc1ccc([C@H](C)NCc2nc(C)cs2)c([O-])c1 ZINC000038090881 174104543 /nfs/dbraw/zinc/10/45/43/174104543.db2.gz DYROYIZWMKYAGA-JTQLQIEISA-N -1 3 278.377 3.017 10 10 CGCEHM CC(=O)Nc1cc(NCc2cccc(F)c2[O-])ccc1F ZINC000165021309 622853169 /nfs/dbraw/zinc/85/31/69/622853169.db2.gz MONQDDKNVGNRCN-UHFFFAOYSA-N -1 3 292.285 3.241 10 10 CGCEHM COCCOc1cccc(NCc2cccc(F)c2[O-])c1 ZINC000165025187 622854697 /nfs/dbraw/zinc/85/46/97/622854697.db2.gz KBWOARNMNIZFSK-UHFFFAOYSA-N -1 3 291.322 3.169 10 10 CGCEHM [O-]c1cccc(Cl)c1CN1CCO[C@H]2CCCC[C@H]21 ZINC000228156040 623045086 /nfs/dbraw/zinc/04/50/86/623045086.db2.gz XFTFNSZJTRBZRQ-HIFRSBDPSA-N -1 3 281.783 3.189 10 10 CGCEHM