smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](C/N=C/c1c([O-])ccc2ccccc21)C(=O)[O-] ZINC000736583778 574061736 /nfs/dbraw/zinc/06/17/36/574061736.db2.gz BRGCHCGTVLHMEL-JSJZUPIVSA-N -2 3 257.289 2.685 20 30 CFEDHL O=C([O-])c1ccc(N=NCc2c([O-])cccc2Cl)nc1 ZINC000763371961 626983441 /nfs/dbraw/zinc/98/34/41/626983441.db2.gz NZGLVGCOLUKCDU-UHFFFAOYSA-N -2 3 291.694 2.585 20 30 CFEDHL O=C1c2ccc([O-])cc2C/C1=C\c1cc([O-])ccc1[N+](=O)[O-] ZINC000780188495 628437881 /nfs/dbraw/zinc/43/78/81/628437881.db2.gz STKGEWKUWOIUIA-IZZDOVSWSA-N -2 3 297.266 2.828 20 30 CFEDHL C=C(C)C[C@@H](OCCCCP(=O)([O-])[O-])C(=C)C ZINC001225019659 775337145 /nfs/dbraw/zinc/33/71/45/775337145.db2.gz ZMYFHXCHQHHDTK-GFCCVEGCSA-N -2 3 262.286 2.872 20 30 CFEDHL CCCCCCC[C@H](C)OCCP(=O)([O-])[O-] ZINC001224603828 775224422 /nfs/dbraw/zinc/22/44/22/775224422.db2.gz BXHPXSGSCMNPIA-NSHDSACASA-N -2 3 252.291 2.930 20 30 CFEDHL C#C[C@H](C)Oc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12 ZINC001234747124 778294679 /nfs/dbraw/zinc/29/46/79/778294679.db2.gz IJCOJTZUHTZZGQ-VIFPVBQESA-N -2 3 296.278 2.758 20 30 CFEDHL O=C([O-])Cc1cccc(-c2cc(/C=N/[O-])ccc2F)c1 ZINC001242264689 781349364 /nfs/dbraw/zinc/34/93/64/781349364.db2.gz ZNOGEHXDRAFTCO-RQZCQDPDSA-N -2 3 273.263 2.928 20 30 CFEDHL O=C([O-])Cc1cccc(-c2ccc(/C=N/[O-])c(F)c2)c1 ZINC001242264900 781349633 /nfs/dbraw/zinc/34/96/33/781349633.db2.gz KMXCVFLTLRVUEW-RQZCQDPDSA-N -2 3 273.263 2.928 20 30 CFEDHL CCOc1ccc(/C=N\Cc2ccc(C(=O)[O-])o2)c([O-])c1 ZINC000737198679 574118289 /nfs/dbraw/zinc/11/82/89/574118289.db2.gz FAYKHADEWOFJFF-PXNMLYILSA-N -2 3 289.287 2.701 20 30 CFEDHL O=C([O-])c1ccccc1NN=Cc1ccc([O-])c(F)c1 ZINC000755599627 574170643 /nfs/dbraw/zinc/17/06/43/574170643.db2.gz DDHNOTIMMFKBTC-UHFFFAOYSA-N -2 3 274.251 2.676 20 30 CFEDHL O=C([O-])N1CCC[C@H](/N=C\c2cc(Cl)ccc2[O-])C1 ZINC000739924172 574229739 /nfs/dbraw/zinc/22/97/39/574229739.db2.gz CPJUCOHTALPCPP-URXIRXLPSA-N -2 3 282.727 2.607 20 30 CFEDHL O=C([O-])N1CC[C@@H](/N=C/c2c([O-])ccc3ccccc32)C1 ZINC000740505126 574252199 /nfs/dbraw/zinc/25/21/99/574252199.db2.gz IOKQDGJAHQUUQH-UDPFGDFPSA-N -2 3 284.315 2.717 20 30 CFEDHL O=C([O-])NC[C@@H]1CCCC[C@@H]1/N=C/c1ccccc1[O-] ZINC000740631068 574259609 /nfs/dbraw/zinc/25/96/09/574259609.db2.gz WTUZHCVOXNHSEE-VSYSVEPCSA-N -2 3 276.336 2.638 20 30 CFEDHL O=C([O-])c1ccccc1NN=Cc1c(F)ccc([O-])c1F ZINC000794483891 629649667 /nfs/dbraw/zinc/64/96/67/629649667.db2.gz PBTJPLOLLGUVFC-UHFFFAOYSA-N -2 3 292.241 2.815 20 30 CFEDHL C=C[C@H](CCCC)OCCCCP(=O)([O-])[O-] ZINC001225019632 775338930 /nfs/dbraw/zinc/33/89/30/775338930.db2.gz ZDRUQPSULMHNTI-LLVKDONJSA-N -2 3 250.275 2.706 20 30 CFEDHL C#C[C@@H](C)Oc1cc2c([O-])c3c(=O)cccc-3oc2cc1[O-] ZINC001227305929 776176428 /nfs/dbraw/zinc/17/64/28/776176428.db2.gz CJMDEDZMZAVNAU-SECBINFHSA-N -2 3 296.278 2.758 20 30 CFEDHL CCc1oc(C)c([O-])c1Oc1cc2[nH]ccc2cc1[O-] ZINC001228028777 776368562 /nfs/dbraw/zinc/36/85/62/776368562.db2.gz BVIIAGXCOLSRLY-QMMMGPOBSA-N -2 3 273.288 2.862 20 30 CFEDHL CCc1oc(C)c([O-])c1Oc1cc2[nH]ccc2cc1[O-] ZINC001228028775 776368588 /nfs/dbraw/zinc/36/85/88/776368588.db2.gz BVIIAGXCOLSRLY-MRVPVSSYSA-N -2 3 273.288 2.862 20 30 CFEDHL C=CC[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])C(C)C ZINC001228974219 776674131 /nfs/dbraw/zinc/67/41/31/776674131.db2.gz RVPDQQKZDBOILK-LLVKDONJSA-N -2 3 267.281 2.986 20 30 CFEDHL CC(C)c1cc(C(=O)[N-]c2n[n-]c(-c3ccccn3)n2)on1 ZINC000071121987 346921000 /nfs/dbraw/zinc/92/10/00/346921000.db2.gz OUFRAQIJTSHLGB-UHFFFAOYSA-N -2 3 298.306 2.614 20 30 CFEDHL N#Cc1ccc(C(=O)Nc2ccc(Cl)cc2[O-])cc1[O-] ZINC000442668824 382943436 /nfs/dbraw/zinc/94/34/36/382943436.db2.gz FMVURCGTOMNHGK-UHFFFAOYSA-N -2 3 288.690 2.875 20 30 CFEDHL N#Cc1ccc(C(=O)[O-])nc1/C=C\c1cc([O-])cc(F)c1 ZINC000349045085 324154653 /nfs/dbraw/zinc/15/46/53/324154653.db2.gz IKAGISHQYZXCTH-IWQZZHSRSA-N -2 3 284.246 2.667 20 30 CFEDHL C[C@@H](NN=Cc1cc(C(=O)[O-])ccc1[O-])c1ccccc1 ZINC000736663943 574064155 /nfs/dbraw/zinc/06/41/55/574064155.db2.gz JCUKNPQUUKNBLT-LLVKDONJSA-N -2 3 284.315 2.775 20 30 CFEDHL O=C([O-])Cc1cccc(N=Cc2ccccc2[O-])c1 ZINC000738620373 574176942 /nfs/dbraw/zinc/17/69/42/574176942.db2.gz NUGASZFLPRBESK-UHFFFAOYSA-N -2 3 255.273 2.770 20 30 CFEDHL O=C([O-])c1ccc([O-])c(C=NOCc2ccccc2)c1 ZINC000740159740 574239971 /nfs/dbraw/zinc/23/99/71/574239971.db2.gz BNBUUMPSEFDJKL-UHFFFAOYSA-N -2 3 271.272 2.641 20 30 CFEDHL O=C([O-])N1CCc2cc(N=Cc3cccc([O-])c3O)ccc21 ZINC000740529943 574254240 /nfs/dbraw/zinc/25/42/40/574254240.db2.gz PWDYCSQSRFLAIJ-UHFFFAOYSA-N -2 3 298.298 2.889 20 30 CFEDHL Cc1ccc(N=Cc2ccc(O)c([O-])c2O)cc1C(=O)[O-] ZINC000832938426 601177528 /nfs/dbraw/zinc/17/75/28/601177528.db2.gz IWPDXZWMCNSCAZ-UHFFFAOYSA-N -2 3 287.271 2.561 20 30 CFEDHL O=C1c2ccc([O-])cc2O/C1=C/c1ccc([O-])c(F)c1 ZINC000255734638 618272853 /nfs/dbraw/zinc/27/28/53/618272853.db2.gz AYVARELTYQKJRV-MKMNVTDBSA-N -2 3 272.231 2.853 20 30 CFEDHL Cc1ccc(C(=O)Nc2cc(C#N)ccc2[O-])c([O-])c1 ZINC000091696009 650905856 /nfs/dbraw/zinc/90/58/56/650905856.db2.gz JZBRNKKPFYQVJH-UHFFFAOYSA-N -2 3 268.272 2.530 20 30 CFEDHL N#CC[C@H](Oc1nc2ncnc-2c([S-])[n-]1)c1ccccc1 ZINC001226786306 775963423 /nfs/dbraw/zinc/96/34/23/775963423.db2.gz PGQZSRCJYXJBHU-JTQLQIEISA-N -2 3 297.343 2.675 20 30 CFEDHL C#C[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ccccc1 ZINC001228970120 776672875 /nfs/dbraw/zinc/67/28/75/776672875.db2.gz GEPVAHDPABUIRO-ZDUSSCGKSA-N -2 3 285.255 2.759 20 30 CFEDHL N#Cc1ccc(C(=O)N2CCCc3cccc([O-])c32)cc1[O-] ZINC000188836574 283124580 /nfs/dbraw/zinc/12/45/80/283124580.db2.gz ZTXPHRNTUACAQL-UHFFFAOYSA-N -2 3 294.310 2.562 20 30 CFEDHL CC(C)Cn1cc(/C=C/C(=O)c2ccc([O-])cc2[O-])cn1 ZINC000180741888 380695178 /nfs/dbraw/zinc/69/51/78/380695178.db2.gz ILDNKYJRINPBDT-ZZXKWVIFSA-N -2 3 286.331 2.846 20 30 CFEDHL O=C1c2ccc([O-])cc2O/C1=C\c1ccc([O-])c(F)c1 ZINC000120973012 393945019 /nfs/dbraw/zinc/94/50/19/393945019.db2.gz AYVARELTYQKJRV-NSIKDUERSA-N -2 3 272.231 2.853 20 30 CFEDHL C[C@H](NN=Cc1cc(C(=O)[O-])ccc1[O-])c1ccccc1 ZINC000736663944 574064053 /nfs/dbraw/zinc/06/40/53/574064053.db2.gz JCUKNPQUUKNBLT-NSHDSACASA-N -2 3 284.315 2.775 20 30 CFEDHL O=C([O-])N1CCCC[C@@H](/N=C/c2cc(Cl)ccc2[O-])C1 ZINC000740520644 574253701 /nfs/dbraw/zinc/25/37/01/574253701.db2.gz SUUZQASTGHCEDF-GGNJANJASA-N -2 3 296.754 2.997 20 30 CFEDHL O=C1c2cccc([O-])c2C/C1=C\c1cc([O-])ccc1[N+](=O)[O-] ZINC000751205435 574371860 /nfs/dbraw/zinc/37/18/60/574371860.db2.gz FDNGUTZINHWPJU-UXBLZVDNSA-N -2 3 297.266 2.828 20 30 CFEDHL CC(=NNc1nc(C)cc(=O)[n-]1)c1ccc([O-])c(Cl)c1 ZINC000768763857 627369233 /nfs/dbraw/zinc/36/92/33/627369233.db2.gz NEJRUISCNAQFNP-UHFFFAOYSA-N -2 3 292.726 2.686 20 30 CFEDHL COc1cc(-c2ccccc2C=N[O-])ccc1C(=O)[O-] ZINC001240746350 780410786 /nfs/dbraw/zinc/41/07/86/780410786.db2.gz IELAXZMAUUYZOO-UHFFFAOYSA-N -2 3 271.272 2.869 20 30 CFEDHL N#Cc1cc([O-])cc(C(=O)Nc2cc(Cl)ccc2[O-])c1 ZINC000614297006 352077305 /nfs/dbraw/zinc/07/73/05/352077305.db2.gz ILAVYPPAQPTQCQ-UHFFFAOYSA-N -2 3 288.690 2.875 20 30 CFEDHL CCc1ccc([O-])c(NC(=O)c2cc([O-])cc(C#N)c2)c1 ZINC000614300811 352077854 /nfs/dbraw/zinc/07/78/54/352077854.db2.gz UPWFJWLOHQFIJQ-UHFFFAOYSA-N -2 3 282.299 2.784 20 30 CFEDHL Cc1ccc([O-])c(NC(=O)c2ccc(C#N)c([O-])c2)c1 ZINC000188355775 393563744 /nfs/dbraw/zinc/56/37/44/393563744.db2.gz GEJPJPSRYPVCFU-UHFFFAOYSA-N -2 3 268.272 2.530 20 30 CFEDHL N#CC=C([O-])N=c1cc(-c2cc(Cl)cc(Cl)c2)[n-][nH]1 ZINC000335818045 226875177 /nfs/dbraw/zinc/87/51/77/226875177.db2.gz FFBCAAYWZXMOQJ-UHFFFAOYSA-N -2 3 295.129 2.658 20 30 CFEDHL O=C([O-])CSCC/N=C\c1c([O-])ccc2ccccc21 ZINC000739858290 574226245 /nfs/dbraw/zinc/22/62/45/574226245.db2.gz UDSZAWTXBIFDGI-SXGWCWSVSA-N -2 3 289.356 2.782 20 30 CFEDHL O=C([O-])N(CC/N=C/c1cc(Cl)ccc1[O-])C1CC1 ZINC000740488743 574251161 /nfs/dbraw/zinc/25/11/61/574251161.db2.gz JLUIJYUJVBUECK-OVCLIPMQSA-N -2 3 282.727 2.607 20 30 CFEDHL O=C([O-])NC[C@@H]1CCC[C@@H]1/N=C/c1cc(Cl)ccc1[O-] ZINC000740619730 574258589 /nfs/dbraw/zinc/25/85/89/574258589.db2.gz IBPOJMSGIBTXPY-GZVYUTAGSA-N -2 3 296.754 2.901 20 30 CFEDHL O=C([O-])NC1(C/N=C/c2cc(Cl)ccc2[O-])CCC1 ZINC000834154016 606071693 /nfs/dbraw/zinc/07/16/93/606071693.db2.gz HKUOERZLGDWXJA-VIZOYTHASA-N -2 3 282.727 2.655 20 30 CFEDHL O=C([O-])c1cccc(NN=Cc2c(F)ccc([O-])c2F)c1 ZINC000794452482 629647966 /nfs/dbraw/zinc/64/79/66/629647966.db2.gz XRBWDLCQQDLWEZ-UHFFFAOYSA-N -2 3 292.241 2.815 20 30 CFEDHL C=C[C@H](CCCCCC)OCCP(=O)([O-])[O-] ZINC001224602428 775224125 /nfs/dbraw/zinc/22/41/25/775224125.db2.gz RAOQRVWSJULFHV-LLVKDONJSA-N -2 3 250.275 2.706 20 30 CFEDHL C=CCOc1ccccc1[C@H](C)OCCP(=O)([O-])[O-] ZINC001224603401 775224887 /nfs/dbraw/zinc/22/48/87/775224887.db2.gz XZEBPIMKHNPIIN-NSHDSACASA-N -2 3 286.264 2.507 20 30 CFEDHL C=C[C@@H](CCC)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228969719 776672861 /nfs/dbraw/zinc/67/28/61/776672861.db2.gz ASELQEBFMMVXKD-VIFPVBQESA-N -2 3 253.254 2.740 20 30 CFEDHL CCc1oc(C)c([O-])c1Oc1cc(F)c(F)cc1[O-] ZINC001233973734 778128505 /nfs/dbraw/zinc/12/85/05/778128505.db2.gz FEIWVOGFXUJRNX-ZCFIWIBFSA-N -2 3 270.231 2.659 20 30 CFEDHL O=C([O-])Cc1ccc(-c2cc(/C=N/[O-])ccc2F)cc1 ZINC001240975780 780564730 /nfs/dbraw/zinc/56/47/30/780564730.db2.gz HOVXWBFAXZGUNA-RQZCQDPDSA-N -2 3 273.263 2.928 20 30 CFEDHL O=C([O-])N1CCCC[C@@H](/N=C\c2cc(Cl)ccc2[O-])C1 ZINC000740520648 574104351 /nfs/dbraw/zinc/10/43/51/574104351.db2.gz SUUZQASTGHCEDF-VJMCZWTHSA-N -2 3 296.754 2.997 20 30 CFEDHL COc1cccc([O-])c1/C=N/C[C@H](CC(C)C)C(=O)[O-] ZINC000738105595 574108556 /nfs/dbraw/zinc/10/85/56/574108556.db2.gz DTBRJDUEPLNGNB-UJFYRASASA-N -2 3 279.336 2.567 20 30 CFEDHL CCOc1ccc(/C=N/C[C@@H](CC(C)C)C(=O)[O-])c([O-])c1 ZINC000737198696 574118264 /nfs/dbraw/zinc/11/82/64/574118264.db2.gz FJPWPRPESBVFSZ-LFMVTYOGSA-N -2 3 293.363 2.957 20 30 CFEDHL O=C([O-])COc1cccc(/C=C\C(=O)c2cccc([O-])c2)c1 ZINC000733206563 574211815 /nfs/dbraw/zinc/21/18/15/574211815.db2.gz NRYUJGUBTNOVCH-FPLPWBNLSA-N -2 3 298.294 2.752 20 30 CFEDHL O=C([O-])N1CCC[C@H]1C/N=C/c1cc(Cl)ccc1[O-] ZINC000740518925 574253076 /nfs/dbraw/zinc/25/30/76/574253076.db2.gz GMRMODCBHAGEFZ-BXRZMRDGSA-N -2 3 282.727 2.607 20 30 CFEDHL O=C([O-])N1CCC[C@@H]1C/N=C/c1cc(Cl)ccc1[O-] ZINC000740518926 574253140 /nfs/dbraw/zinc/25/31/40/574253140.db2.gz GMRMODCBHAGEFZ-LBMJDHPKSA-N -2 3 282.727 2.607 20 30 CFEDHL O=C([O-])N1CCCC[C@H](/N=C\c2cc(Cl)ccc2[O-])C1 ZINC000740520646 574253742 /nfs/dbraw/zinc/25/37/42/574253742.db2.gz SUUZQASTGHCEDF-LUMBYOQCSA-N -2 3 296.754 2.997 20 30 CFEDHL CC(C)(C)n1cc(-c2ccc([O-])cc2C#N)c(C(=O)[O-])n1 ZINC000901032256 620744151 /nfs/dbraw/zinc/74/41/51/620744151.db2.gz NTJIBKASNYSQSN-UHFFFAOYSA-N -2 3 285.303 2.581 20 30 CFEDHL COc1ccc(/C=C\C(=O)c2ccc([O-])cc2[O-])cc1C#N ZINC000254987012 617715394 /nfs/dbraw/zinc/71/53/94/617715394.db2.gz UNKPLVIFXGVCQS-KXFIGUGUSA-N -2 3 295.294 2.874 20 30 CFEDHL C=C[C@H](C#CC(C)(C)C)OCCCCP(=O)([O-])[O-] ZINC001225019207 775338496 /nfs/dbraw/zinc/33/84/96/775338496.db2.gz UPYNSZFWGDGMJH-GFCCVEGCSA-N -2 3 274.297 2.565 20 30 CFEDHL C[C@@H](C#C[Si](C)(C)C)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228973201 776674647 /nfs/dbraw/zinc/67/46/47/776674647.db2.gz HVTHKSJJKVFVHT-VIFPVBQESA-N -2 3 295.367 2.654 20 30 CFEDHL C[C@@H](Oc1[n-]c(=O)nc2cccc(C#N)c21)C1=CC=C[CH]1 ZINC001234513464 778241122 /nfs/dbraw/zinc/24/11/22/778241122.db2.gz LLCVEGUJWDXNDO-SNVBAGLBSA-N -2 3 278.291 2.675 20 30 CFEDHL N#Cc1ccc(C(=O)Nc2cc(Cl)ccc2[O-])cc1[O-] ZINC000188355999 393563779 /nfs/dbraw/zinc/56/37/79/393563779.db2.gz LXHHSXLBMYAYJI-UHFFFAOYSA-N -2 3 288.690 2.875 20 30 CFEDHL O=C([O-])N1CCC[C@H](CC/N=C/c2ccccc2[O-])C1 ZINC000740506008 574252635 /nfs/dbraw/zinc/25/26/35/574252635.db2.gz CELRQSSFYYYJMU-HMHNVIDESA-N -2 3 276.336 2.591 20 30 CFEDHL O=C([O-])NC[C@@H]1CCC[C@H]1/N=C\c1cc(Cl)ccc1[O-] ZINC000740619729 574258645 /nfs/dbraw/zinc/25/86/45/574258645.db2.gz IBPOJMSGIBTXPY-GFAGDUJQSA-N -2 3 296.754 2.901 20 30 CFEDHL O=C([O-])NC[C@@H]1CCCC[C@H]1/N=C\c1ccccc1[O-] ZINC000740631066 574259476 /nfs/dbraw/zinc/25/94/76/574259476.db2.gz WTUZHCVOXNHSEE-KKUNFNHNSA-N -2 3 276.336 2.638 20 30 CFEDHL C=CCC[C@H](CC)OCCCCP(=O)([O-])[O-] ZINC001225019026 778815196 /nfs/dbraw/zinc/81/51/96/778815196.db2.gz PCPPNQHXYXZWHR-NSHDSACASA-N -2 3 250.275 2.706 20 30 CFEDHL C#C[C@H](CCCCC)OCCCCP(=O)([O-])[O-] ZINC001225019174 775338042 /nfs/dbraw/zinc/33/80/42/775338042.db2.gz UGOULYBTAXMFHZ-GFCCVEGCSA-N -2 3 262.286 2.543 20 30 CFEDHL C#C[C@@H](CCCCC)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228970087 776672932 /nfs/dbraw/zinc/67/29/32/776672932.db2.gz FMCQFSLPKPKXJM-NSHDSACASA-N -2 3 279.292 2.967 20 30 CFEDHL C=C[C@@H](C#CC(C)(C)C)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228973851 776674352 /nfs/dbraw/zinc/67/43/52/776674352.db2.gz NQMCAORTCFXAIU-NSHDSACASA-N -2 3 291.303 2.989 20 30 CFEDHL COc1cc(/C=N/[O-])ccc1O[C@@H](C)C1=CC=C[CH]1 ZINC001233803269 778082328 /nfs/dbraw/zinc/08/23/28/778082328.db2.gz MJOZOLRBRVXZHS-YAFRSCOQSA-N -2 3 258.297 2.971 20 30 CFEDHL N#Cc1cc(Nc2ccc(C(=O)[O-])c(F)c2F)ccc1[O-] ZINC001212515436 780625024 /nfs/dbraw/zinc/62/50/24/780625024.db2.gz WPRABMOCXKGLBU-UHFFFAOYSA-N -2 3 290.225 2.984 20 30 CFEDHL Cc1cccc(NC(=O)c2cc([O-])cc(C#N)c2)c1[O-] ZINC000614300384 352077153 /nfs/dbraw/zinc/07/71/53/352077153.db2.gz GJLVZUOCJYUXCA-UHFFFAOYSA-N -2 3 268.272 2.530 20 30 CFEDHL COc1cccc([O-])c1/C=N\C[C@@H](CC(C)C)C(=O)[O-] ZINC000738105600 574108497 /nfs/dbraw/zinc/10/84/97/574108497.db2.gz DTBRJDUEPLNGNB-WIWNTQSISA-N -2 3 279.336 2.567 20 30 CFEDHL CCOc1ccc(/C=N\C[C@@H](CC(C)C)C(=O)[O-])c([O-])c1 ZINC000737198699 574118317 /nfs/dbraw/zinc/11/83/17/574118317.db2.gz FJPWPRPESBVFSZ-ZLYHGVDXSA-N -2 3 293.363 2.957 20 30 CFEDHL O=C([O-])NC[C@@H]1CCCC[C@H]1/N=C/c1ccccc1[O-] ZINC000740631064 574259636 /nfs/dbraw/zinc/25/96/36/574259636.db2.gz WTUZHCVOXNHSEE-JVYTYZJESA-N -2 3 276.336 2.638 20 30 CFEDHL 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O=C([O-])c1ccc(NN=Cc2c(F)ccc([O-])c2F)cc1 ZINC000794448519 629648052 /nfs/dbraw/zinc/64/80/52/629648052.db2.gz OMODYRROCSEDTK-UHFFFAOYSA-N -2 3 292.241 2.815 20 30 CFEDHL C=C(C)[C@@H]1CC[C@H](C)C[C@@H]1OCCP(=O)([O-])[O-] ZINC001224603127 775223839 /nfs/dbraw/zinc/22/38/39/775223839.db2.gz VLWXHXYWUOORMC-SRVKXCTJSA-N -2 3 262.286 2.562 20 30 CFEDHL CC#CC[C@@H](CC)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228973808 776674020 /nfs/dbraw/zinc/67/40/20/776674020.db2.gz MONCFLURFPYENL-SNVBAGLBSA-N -2 3 265.265 2.577 20 30 CFEDHL C[C@H](Oc1[n-]c(=O)nc2cccc(C#N)c21)C1=CC=C[CH]1 ZINC001234513463 778241412 /nfs/dbraw/zinc/24/14/12/778241412.db2.gz LLCVEGUJWDXNDO-JTQLQIEISA-N -2 3 278.291 2.675 20 30 CFEDHL COc1cc(C(=O)[O-])ccc1-c1ccccc1C=N[O-] ZINC001240738857 780405508 /nfs/dbraw/zinc/40/55/08/780405508.db2.gz ZOWBYRDXIKESHL-UHFFFAOYSA-N -2 3 271.272 2.869 20 30 CFEDHL COc1ccc(/C=C/C(=O)c2ccc([O-])cc2[O-])cc1O ZINC000005733641 170135413 /nfs/dbraw/zinc/13/54/13/170135413.db2.gz 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O=C(C=Cc1ccc(-c2nnn[n-]2)s1)c1ccccc1[O-] ZINC000822929354 606857400 /nfs/dbraw/zinc/85/74/00/606857400.db2.gz SQXWDFHWXDTVIH-FNORWQNLSA-N -2 3 298.327 2.530 20 30 CFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1ccccc1[O-] ZINC000822929354 606857402 /nfs/dbraw/zinc/85/74/02/606857402.db2.gz SQXWDFHWXDTVIH-FNORWQNLSA-N -2 3 298.327 2.530 20 30 CFEDHL N#Cc1csc(/C=C/C(=O)c2ccc([O-])cc2[O-])c1 ZINC000156625572 622951991 /nfs/dbraw/zinc/95/19/91/622951991.db2.gz HESGZJQLTGDRRU-DUXPYHPUSA-N -2 3 271.297 2.927 20 30 CFEDHL C[C@H](OCCCCP(=O)([O-])[O-])c1ccccc1C#N ZINC001225019550 775338896 /nfs/dbraw/zinc/33/88/96/775338896.db2.gz YIDHWQVHGMLBCG-NSHDSACASA-N -2 3 283.264 2.594 20 30 CFEDHL C[C@H](Oc1nc2ncnc-2c([S-])[n-]1)c1ccccc1C#N ZINC001226786952 775964926 /nfs/dbraw/zinc/96/49/26/775964926.db2.gz ULQQXWXALKFZFX-QMMMGPOBSA-N -2 3 297.343 2.653 20 30 CFEDHL COc1cc(/C=N/[O-])ccc1O[C@H](C)C1=CC=C[CH]1 ZINC001233803268 778081593 /nfs/dbraw/zinc/08/15/93/778081593.db2.gz MJOZOLRBRVXZHS-HPUUJOOBSA-N -2 3 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O=C([O-])c1cc(F)cc(-c2cccc(/C=N/[O-])c2)c1 ZINC001241834047 781148458 /nfs/dbraw/zinc/14/84/58/781148458.db2.gz LXWKVFDOBYMTMU-LZYBPNLTSA-N -2 3 259.236 2.999 20 30 CFEDHL N#Cc1ccc(C(=O)[O-])nc1/C=C/c1ccc([O-])cc1 ZINC000436629590 383858081 /nfs/dbraw/zinc/85/80/81/383858081.db2.gz VYOWVJVYSXHEFV-XVNBXDOJSA-N -2 3 266.256 2.527 20 30 CFEDHL COc1cc(/C=C/c2nc(C(=O)[O-])ccc2C#N)ccc1[O-] ZINC000436731892 383885944 /nfs/dbraw/zinc/88/59/44/383885944.db2.gz NYDVKEODXUQUCM-GORDUTHDSA-N -2 3 296.282 2.536 20 30 CFEDHL O=C([O-])c1ccc([O-])c(C=NNc2cc(F)cc(F)c2)c1 ZINC000740155831 574240175 /nfs/dbraw/zinc/24/01/75/574240175.db2.gz VWCWRHZRVWZTKH-UHFFFAOYSA-N -2 3 292.241 2.815 20 30 CFEDHL O=C([O-])c1ccc([O-])c(C=NNc2ccccc2)c1 ZINC000740161316 574240518 /nfs/dbraw/zinc/24/05/18/574240518.db2.gz OAMVZBOZYOXLER-UHFFFAOYSA-N -2 3 256.261 2.536 20 30 CFEDHL C=CC[C@@H](CCC)OCCCCP(=O)([O-])[O-] ZINC001225021892 775338993 /nfs/dbraw/zinc/33/89/93/775338993.db2.gz JYOSGULIDAXFDR-NSHDSACASA-N -2 3 250.275 2.706 20 30 CFEDHL C[C@@H](OCCCCP(=O)([O-])[O-])c1ccccc1C#N ZINC001225019547 775338435 /nfs/dbraw/zinc/33/84/35/775338435.db2.gz YIDHWQVHGMLBCG-LLVKDONJSA-N -2 3 283.264 2.594 20 30 CFEDHL CCc1oc(C)c([O-])c1Oc1c([O-])cccc1C(C)=O ZINC001229646772 776865077 /nfs/dbraw/zinc/86/50/77/776865077.db2.gz SIASAYCROQUJOE-VIFPVBQESA-N -2 3 276.288 2.583 20 30 CFEDHL O=C([O-])c1cccc(-c2ccc(/C=N/[O-])c(F)c2)c1 ZINC001241360389 780811417 /nfs/dbraw/zinc/81/14/17/780811417.db2.gz KNIYYJIVMHQJEC-LZYBPNLTSA-N -2 3 259.236 2.999 20 30 CFEDHL O=C([O-])c1ccc([O-])c(C=NNCCCc2ccccc2)c1 ZINC000740155786 574240065 /nfs/dbraw/zinc/24/00/65/574240065.db2.gz SHLACYPKHFGKPY-UHFFFAOYSA-N -2 3 298.342 2.647 20 30 CFEDHL O=C([O-])N1CC[C@H](/N=C\c2c([O-])ccc3ccccc32)C1 ZINC000740505125 574252396 /nfs/dbraw/zinc/25/23/96/574252396.db2.gz IOKQDGJAHQUUQH-CHROMADKSA-N -2 3 284.315 2.717 20 30 CFEDHL N#Cc1csc(/C=C\C(=O)c2ccc([O-])cc2[O-])c1 ZINC000255229628 618132345 /nfs/dbraw/zinc/13/23/45/618132345.db2.gz HESGZJQLTGDRRU-RQOWECAXSA-N -2 3 271.297 2.927 20 30 CFEDHL CCc1ccc([O-])c(C(=O)Nc2cc(C#N)ccc2[O-])c1 ZINC000770127607 627504113 /nfs/dbraw/zinc/50/41/13/627504113.db2.gz FYUZWSHZHNUDOM-UHFFFAOYSA-N -2 3 282.299 2.784 20 30 CFEDHL C=CCOc1ccccc1[C@@H](C)OCCP(=O)([O-])[O-] ZINC001224603400 775224903 /nfs/dbraw/zinc/22/49/03/775224903.db2.gz XZEBPIMKHNPIIN-LLVKDONJSA-N -2 3 286.264 2.507 20 30 CFEDHL C[C@@H](Oc1nc2ncnc-2c([S-])[n-]1)c1ccccc1C#N ZINC001226786949 775964813 /nfs/dbraw/zinc/96/48/13/775964813.db2.gz ULQQXWXALKFZFX-MRVPVSSYSA-N -2 3 297.343 2.653 20 30 CFEDHL N#Cc1ccc([O-])c(Nc2ccc([O-])c(F)c2F)c1 ZINC001212009781 778325561 /nfs/dbraw/zinc/32/55/61/778325561.db2.gz UWCBNWOJABLFNF-UHFFFAOYSA-N -2 3 262.215 2.991 20 30 CFEDHL O=C([O-])c1ccc(-c2cccc(/C=N/[O-])c2)cc1F ZINC001241186950 780691209 /nfs/dbraw/zinc/69/12/09/780691209.db2.gz YTGWLQBHNHBHLR-LZYBPNLTSA-N -2 3 259.236 2.999 20 30 CFEDHL O=C([O-])c1cc(C(=O)[O-])cc(-c2cccc(/C=N/[O-])c2)c1 ZINC001242163275 781309358 /nfs/dbraw/zinc/30/93/58/781309358.db2.gz RQPRNAVLVMGHSX-LZYBPNLTSA-N -3 3 285.255 2.558 20 30 CFEDHL COc1ccc(C(=O)[O-])cc1-c1ccccc1C=N[O-] ZINC001242392503 781461514 /nfs/dbraw/zinc/46/15/14/781461514.db2.gz FHINXIMSLQVZDB-UHFFFAOYSA-N -2 3 271.272 2.869 20 30 CFEDHL C[C@@H](C/N=C\c1c([O-])ccc2ccccc21)C(=O)[O-] ZINC000736583787 574061602 /nfs/dbraw/zinc/06/16/02/574061602.db2.gz BRGCHCGTVLHMEL-XBTXGSBDSA-N -2 3 257.289 2.685 20 30 CFEDHL N#Cc1ccc([O-])c(Nc2ccccc2C(=O)[O-])c1 ZINC001210967707 770407177 /nfs/dbraw/zinc/40/71/77/770407177.db2.gz SVBYSZAIGZBLMR-UHFFFAOYSA-N -2 3 254.245 2.706 20 30 CFEDHL C=C(C)C[C@H](OCCCCP(=O)([O-])[O-])C(=C)C ZINC001225019661 775337346 /nfs/dbraw/zinc/33/73/46/775337346.db2.gz ZMYFHXCHQHHDTK-LBPRGKRZSA-N -2 3 262.286 2.872 20 30 CFEDHL C#C[C@H](CCCC)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228975329 776673896 /nfs/dbraw/zinc/67/38/96/776673896.db2.gz ZMLKINMLQFLBSU-SNVBAGLBSA-N -2 3 265.265 2.577 20 30 CFEDHL Cc1cccc(C(=O)Nc2cc(C#N)ccc2[O-])c1[O-] ZINC000176403284 779124351 /nfs/dbraw/zinc/12/43/51/779124351.db2.gz KECHURKOXRJSBY-UHFFFAOYSA-N -2 3 268.272 2.530 20 30 CFEDHL CCc1ccc([O-])c([N-]S(=O)(=O)CCC(C)(C)C#N)c1 ZINC000555529893 383148179 /nfs/dbraw/zinc/14/81/79/383148179.db2.gz IJXWMAUSUKRVLJ-UHFFFAOYSA-N -2 3 296.392 2.636 20 30 CFEDHL Cc1cccc(NC(=O)c2ccc(C#N)c([O-])c2)c1[O-] ZINC000188613172 393565795 /nfs/dbraw/zinc/56/57/95/393565795.db2.gz BGDXVIXOGFCCDR-UHFFFAOYSA-N -2 3 268.272 2.530 20 30 CFEDHL C=CCCS(=O)(=O)[N-]c1cc(C(F)(F)F)ccc1[O-] ZINC000120238283 330386791 /nfs/dbraw/zinc/38/67/91/330386791.db2.gz PWIDAIUGSDHCCF-UHFFFAOYSA-N -2 3 295.282 2.729 20 30 CFEDHL C[C@H](C/N=C\c1c([O-])ccc2ccccc21)C(=O)[O-] ZINC000736583780 574061723 /nfs/dbraw/zinc/06/17/23/574061723.db2.gz BRGCHCGTVLHMEL-MQHRVFIMSA-N -2 3 257.289 2.685 20 30 CFEDHL CCOc1ccc(/C=N/C2CCC(C(=O)[O-])CC2)c([O-])c1 ZINC000737200762 574118334 /nfs/dbraw/zinc/11/83/34/574118334.db2.gz UYPLVFWUNXSUMV-LICLKQGHSA-N -2 3 291.347 2.853 20 30 CFEDHL Cc1ccc(C(=O)Nc2cc(C#N)ccc2[O-])c([O-])c1C ZINC000770129614 627503918 /nfs/dbraw/zinc/50/39/18/627503918.db2.gz UGPVALJVANPDCO-UHFFFAOYSA-N -2 3 282.299 2.839 20 30 CFEDHL C=C(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCP(=O)([O-])[O-] ZINC001224603124 775224985 /nfs/dbraw/zinc/22/49/85/775224985.db2.gz VLWXHXYWUOORMC-GRYCIOLGSA-N -2 3 262.286 2.562 20 30 CFEDHL O=C([O-])c1ccc(-c2ccc(/C=N/[O-])c(F)c2)cc1 ZINC001236063263 778676295 /nfs/dbraw/zinc/67/62/95/778676295.db2.gz FXGGWDXWIPSXBY-LZYBPNLTSA-N -2 3 259.236 2.999 20 30 CFEDHL O=C([O-])c1ccc(-c2cc(/C=N/[O-])ccc2F)cc1 ZINC001236065347 778678656 /nfs/dbraw/zinc/67/86/56/778678656.db2.gz LXFLQADJBBAMMR-LZYBPNLTSA-N -2 3 259.236 2.999 20 30 CFEDHL COc1ccc(-c2cccc(/C=N/[O-])c2)cc1C(=O)[O-] ZINC001241874694 781161759 /nfs/dbraw/zinc/16/17/59/781161759.db2.gz JMOSEEQNAPUCMS-CXUHLZMHSA-N -2 3 271.272 2.869 20 30 CFEDHL O=C([O-])N1CCCC[C@H](/N=C/c2cc(Cl)ccc2[O-])C1 ZINC000740520661 574104390 /nfs/dbraw/zinc/10/43/90/574104390.db2.gz SUUZQASTGHCEDF-WIJRQFRKSA-N -2 3 296.754 2.997 20 30 CFEDHL Cc1cc(C(=O)/C=C/c2ccc(C(=O)[O-])o2)ccc1[O-] ZINC000738321102 574164465 /nfs/dbraw/zinc/16/44/65/574164465.db2.gz WNBAPRLSHBRGCY-ZZXKWVIFSA-N -2 3 272.256 2.888 20 30 CFEDHL C=C[C@@H](CCCCCC)OCCP(=O)([O-])[O-] ZINC001224602429 775224250 /nfs/dbraw/zinc/22/42/50/775224250.db2.gz RAOQRVWSJULFHV-NSHDSACASA-N -2 3 250.275 2.706 20 30 CFEDHL C=CC[C@H](CCC)OCCCCP(=O)([O-])[O-] ZINC001225021890 775338752 /nfs/dbraw/zinc/33/87/52/775338752.db2.gz JYOSGULIDAXFDR-LLVKDONJSA-N -2 3 250.275 2.706 20 30 CFEDHL C[C@H](CC(C)(C)S)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228973492 776673739 /nfs/dbraw/zinc/67/37/39/776673739.db2.gz JNDRQZRYQLRSQE-SSDOTTSWSA-N -2 3 287.337 2.872 20 30 CFEDHL C=CC[C@@H](C=C)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228973472 776674475 /nfs/dbraw/zinc/67/44/75/776674475.db2.gz IQTDQJGFRYLMNA-SECBINFHSA-N -2 3 251.238 2.516 20 30 CFEDHL COc1c(C(=O)[O-])cccc1-c1ccccc1C=N[O-] ZINC001242927779 781849465 /nfs/dbraw/zinc/84/94/65/781849465.db2.gz ZUMQRGYJRUSLHE-UHFFFAOYSA-N -2 3 271.272 2.869 20 30 CFEDHL CCOc1ccc(/C=N\C2CCC(C(=O)[O-])CC2)c([O-])c1 ZINC000737200764 574118295 /nfs/dbraw/zinc/11/82/95/574118295.db2.gz UYPLVFWUNXSUMV-YVLHZVERSA-N -2 3 291.347 2.853 20 30 CFEDHL O=C([O-])c1ccc(OCC/N=C/c2ccccc2[O-])cc1 ZINC000740165379 574240495 /nfs/dbraw/zinc/24/04/95/574240495.db2.gz NUCVNYBXPHMSMN-GZTJUZNOSA-N -2 3 285.299 2.588 20 30 CFEDHL CC(C)(C/N=C/c1cc(Cl)ccc1[O-])C(=O)[O-] ZINC000826551204 601612406 /nfs/dbraw/zinc/61/24/06/601612406.db2.gz PCGMZFWVWKBHGD-MKMNVTDBSA-N -2 3 255.701 2.575 20 30 CFEDHL O=C(C=Cc1cc(-c2nnn[n-]2)cs1)c1ccccc1[O-] ZINC000822924050 606857657 /nfs/dbraw/zinc/85/76/57/606857657.db2.gz WBICYLWWFYGKDW-WAYWQWQTSA-N -2 3 298.327 2.530 20 30 CFEDHL O=C(C=Cc1cc(-c2nn[n-]n2)cs1)c1ccccc1[O-] ZINC000822924050 606857658 /nfs/dbraw/zinc/85/76/58/606857658.db2.gz WBICYLWWFYGKDW-WAYWQWQTSA-N -2 3 298.327 2.530 20 30 CFEDHL COc1cc(C(=O)/C=C/c2cccc(C(=O)[O-])c2)ccc1[O-] ZINC000158298167 650223803 /nfs/dbraw/zinc/22/38/03/650223803.db2.gz NPLIZJOCKKLMJO-FNORWQNLSA-N -2 3 298.294 2.995 20 30 CFEDHL O=C([O-])c1cncc(-c2ccc3c(c2)CC/C3=N/[O-])c1 ZINC001241801974 781133327 /nfs/dbraw/zinc/13/33/27/781133327.db2.gz FUZKZGIYQJCEBN-VKAVYKQESA-N -2 3 268.272 2.571 20 30 CFEDHL COc1cccc([O-])c1/C=N/C[C@@H](CC(C)C)C(=O)[O-] ZINC000738105583 574108631 /nfs/dbraw/zinc/10/86/31/574108631.db2.gz DTBRJDUEPLNGNB-LKBVRNOZSA-N -2 3 279.336 2.567 20 30 CFEDHL O=C([O-])c1ccc([O-])c(C=NNc2cccc(F)c2)c1 ZINC000740159769 574239999 /nfs/dbraw/zinc/23/99/99/574239999.db2.gz CZQXULDCHLJDAP-UHFFFAOYSA-N -2 3 274.251 2.676 20 30 CFEDHL C=CCCC[C@H](NC(=O)c1cc([O-])ccc1Cl)C(=O)[O-] ZINC000910916112 622486822 /nfs/dbraw/zinc/48/68/22/622486822.db2.gz TZOZMSKPNULOJA-LBPRGKRZSA-N -2 3 297.738 2.585 20 30 CFEDHL C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCCP(=O)([O-])[O-] ZINC001224603128 775224637 /nfs/dbraw/zinc/22/46/37/775224637.db2.gz VLWXHXYWUOORMC-WOPDTQHZSA-N -2 3 262.286 2.562 20 30 CFEDHL C[C@@H](CC(C)(C)S)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228973493 776674529 /nfs/dbraw/zinc/67/45/29/776674529.db2.gz JNDRQZRYQLRSQE-ZETCQYMHSA-N -2 3 287.337 2.872 20 30 CFEDHL CCc1oc(C)c([O-])c1Oc1cc(F)c(F)cc1[O-] ZINC001233973707 778127956 /nfs/dbraw/zinc/12/79/56/778127956.db2.gz FEIWVOGFXUJRNX-LURJTMIESA-N -2 3 270.231 2.659 20 30 CFEDHL O=C([O-])c1cc(-c2cccc(/C=N/[O-])c2)ccc1F ZINC001241246616 780731178 /nfs/dbraw/zinc/73/11/78/780731178.db2.gz YPKKEQNWZYPMKY-LZYBPNLTSA-N -2 3 259.236 2.999 20 30 CFEDHL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccccc2C=N[O-])c1 ZINC001242163620 781310606 /nfs/dbraw/zinc/31/06/06/781310606.db2.gz CGGBVDAEQFFLJT-UHFFFAOYSA-N -3 3 285.255 2.558 20 30 CFEDHL COc1c(C(=O)[O-])cccc1-c1cccc(/C=N/[O-])c1 ZINC001242923293 781844300 /nfs/dbraw/zinc/84/43/00/781844300.db2.gz GNGKCRPZFQQELO-CXUHLZMHSA-N -2 3 271.272 2.869 20 30 CFEDHL Cc1cccc([O-])c1NC(=O)c1ccc(C#N)c([O-])c1 ZINC000188839292 382488731 /nfs/dbraw/zinc/48/87/31/382488731.db2.gz IRCAXTICJMYJMW-UHFFFAOYSA-N -2 3 268.272 2.530 20 30 CFEDHL O=C([O-])CCc1ccc(N=Cc2cccc([O-])c2O)cc1 ZINC000739754000 574224510 /nfs/dbraw/zinc/22/45/10/574224510.db2.gz WOZYIJIOZZEPGR-UHFFFAOYSA-N -2 3 285.299 2.866 20 30 CFEDHL O=C([O-])N1CCC[C@H](/N=C/c2cc(Cl)ccc2[O-])C1 ZINC000739924167 574229878 /nfs/dbraw/zinc/22/98/78/574229878.db2.gz CPJUCOHTALPCPP-BXRZMRDGSA-N -2 3 282.727 2.607 20 30 CFEDHL O=C([O-])N[C@H](C/N=C\c1ccccc1[O-])c1ccccc1 ZINC000740541418 574254850 /nfs/dbraw/zinc/25/48/50/574254850.db2.gz ZBLCPTIBLWJTDB-AYCSXLNKSA-N -2 3 284.315 2.820 20 30 CFEDHL O=C([O-])NC[C@@H]1CCC[C@@H]1/N=C\c1cc(Cl)ccc1[O-] ZINC000740619728 574258466 /nfs/dbraw/zinc/25/84/66/574258466.db2.gz IBPOJMSGIBTXPY-AYDLFPIJSA-N -2 3 296.754 2.901 20 30 CFEDHL O=C(/C=C\c1ccc([O-])c(F)c1)c1ccc(O)cc1[O-] ZINC000255850016 618357661 /nfs/dbraw/zinc/35/76/61/618357661.db2.gz VONJGYHXPQHXPQ-KTAJNNJTSA-N -2 3 274.247 2.839 20 30 CFEDHL CC[C@H](NN=C(C)c1ccc2ccccc2c1[O-])C(=O)[O-] ZINC000793071958 629482720 /nfs/dbraw/zinc/48/27/20/629482720.db2.gz JINDJQNKVSLBHG-AWEZNQCLSA-N -2 3 286.331 2.722 20 30 CFEDHL N#CC[C@@H](OCCCCP(=O)([O-])[O-])c1ccccc1 ZINC001225019652 775337589 /nfs/dbraw/zinc/33/75/89/775337589.db2.gz ZLCUYMWLNMUWPC-CYBMUJFWSA-N -2 3 283.264 2.616 20 30 CFEDHL C=C[C@H](CCC)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228969718 776672919 /nfs/dbraw/zinc/67/29/19/776672919.db2.gz ASELQEBFMMVXKD-SECBINFHSA-N -2 3 253.254 2.740 20 30 CFEDHL O=C([O-])Cc1cccc(-c2ccccc2C=N[O-])c1 ZINC001242265204 781350228 /nfs/dbraw/zinc/35/02/28/781350228.db2.gz AJIJREFKVCRVBA-UHFFFAOYSA-N -2 3 255.273 2.789 20 30 CFEDHL C[C@H](C/N=C/c1c([O-])ccc2ccccc21)C(=O)[O-] ZINC000736583783 574061396 /nfs/dbraw/zinc/06/13/96/574061396.db2.gz BRGCHCGTVLHMEL-VCBXAZPMSA-N -2 3 257.289 2.685 20 30 CFEDHL COc1cccc([O-])c1C=Nc1cccc(CC(=O)[O-])c1 ZINC000738119203 574157946 /nfs/dbraw/zinc/15/79/46/574157946.db2.gz LYZMGYKOUWWSDJ-UHFFFAOYSA-N -2 3 285.299 2.779 20 30 CFEDHL O=C([O-])CSCC/N=C/c1c([O-])ccc2ccccc21 ZINC000739858288 574226279 /nfs/dbraw/zinc/22/62/79/574226279.db2.gz UDSZAWTXBIFDGI-CXUHLZMHSA-N -2 3 289.356 2.782 20 30 CFEDHL O=C([O-])NCc1ccc(N=Cc2ccccc2[O-])cc1 ZINC000739981235 574230571 /nfs/dbraw/zinc/23/05/71/574230571.db2.gz QPBDWIVRLFVDJE-UHFFFAOYSA-N -2 3 270.288 2.910 20 30 CFEDHL O=C(/C=C/c1csc([N+](=O)[O-])c1)c1ccc([O-])cc1[O-] ZINC000156626402 622952433 /nfs/dbraw/zinc/95/24/33/622952433.db2.gz YPYNRIDRZVKJGG-DAFODLJHSA-N -2 3 291.284 2.964 20 30 CFEDHL CCc1cccc(C(=O)Nc2cc(C#N)ccc2[O-])c1[O-] ZINC000770130495 627503815 /nfs/dbraw/zinc/50/38/15/627503815.db2.gz ULGMKAXIOZPCDC-UHFFFAOYSA-N -2 3 282.299 2.784 20 30 CFEDHL O=C1c2ccc([O-])cc2C/C1=C/c1cc([O-])ccc1[N+](=O)[O-] ZINC000780188502 628438039 /nfs/dbraw/zinc/43/80/39/628438039.db2.gz STKGEWKUWOIUIA-WDZFZDKYSA-N -2 3 297.266 2.828 20 30 CFEDHL CC[C@@H](NN=C(C)c1ccc2ccccc2c1[O-])C(=O)[O-] ZINC000793071959 629482999 /nfs/dbraw/zinc/48/29/99/629482999.db2.gz JINDJQNKVSLBHG-CQSZACIVSA-N -2 3 286.331 2.722 20 30 CFEDHL C=CCC[C@@H](CC)OCCCCP(=O)([O-])[O-] ZINC001225019025 778815405 /nfs/dbraw/zinc/81/54/05/778815405.db2.gz PCPPNQHXYXZWHR-LLVKDONJSA-N -2 3 250.275 2.706 20 30 CFEDHL C=CC[C@H](OCCCCP(=O)([O-])[O-])C(C)C ZINC001225019078 775335612 /nfs/dbraw/zinc/33/56/12/775335612.db2.gz QPNAXSYBCQWFIJ-NSHDSACASA-N -2 3 250.275 2.562 20 30 CFEDHL CC[C@H](C#Cc1ccccc1)OCCCCP(=O)([O-])[O-] ZINC001225018565 775336263 /nfs/dbraw/zinc/33/62/63/775336263.db2.gz ATJQGHJUKZTQBO-OAHLLOKOSA-N -2 3 296.303 2.791 20 30 CFEDHL C=C[C@@H](C#CC(C)(C)C)OCCCCP(=O)([O-])[O-] ZINC001225019208 775338100 /nfs/dbraw/zinc/33/81/00/775338100.db2.gz UPYNSZFWGDGMJH-LBPRGKRZSA-N -2 3 274.297 2.565 20 30 CFEDHL Cc1oc(C)c(Oc2cc(Br)ccc2[O-])c1[O-] ZINC001225705272 775566820 /nfs/dbraw/zinc/56/68/20/775566820.db2.gz YUKFQDZEERBXEA-LURJTMIESA-N -2 3 299.120 2.753 20 30 CFEDHL C=C[C@H](CCCCCC)Oc1[n-]c(=O)nc2cn[n-]c21 ZINC001233939463 778119026 /nfs/dbraw/zinc/11/90/26/778119026.db2.gz JYPFPURUHHJZHL-SNVBAGLBSA-N -2 3 276.340 2.550 20 30 CFEDHL COc1ccc(C(=O)[O-])cc1-c1cccc(/C=N/[O-])c1 ZINC001242391273 781460337 /nfs/dbraw/zinc/46/03/37/781460337.db2.gz IKDWDPBKKJQSSP-CXUHLZMHSA-N -2 3 271.272 2.869 20 30 CFEDHL Cc1ccc([O-])c(NC(=O)c2cc([O-])cc(C#N)c2)c1 ZINC000614297064 352077026 /nfs/dbraw/zinc/07/70/26/352077026.db2.gz NGMBMSGLMFOXFY-UHFFFAOYSA-N -2 3 268.272 2.530 20 30 CFEDHL C=CCOc1ccc(C=Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1 ZINC000670370104 540952556 /nfs/dbraw/zinc/95/25/56/540952556.db2.gz XMLFGCDILVAQNB-YVMONPNESA-N -2 3 298.298 2.616 20 30 CFEDHL CCOc1ccc(/C=N/Cc2ccc(C(=O)[O-])o2)c([O-])c1 ZINC000737198678 574118325 /nfs/dbraw/zinc/11/83/25/574118325.db2.gz FAYKHADEWOFJFF-LZYBPNLTSA-N -2 3 289.287 2.701 20 30 CFEDHL O=C([O-])c1ccc([O-])c(C=NNc2ccc(F)cc2F)c1 ZINC000740160268 574240422 /nfs/dbraw/zinc/24/04/22/574240422.db2.gz ISGFICDDKLCZAH-UHFFFAOYSA-N -2 3 292.241 2.815 20 30 CFEDHL O=C([O-])NC[C@@H]1CCCC[C@@H]1/N=C\c1ccccc1[O-] ZINC000740631062 574259547 /nfs/dbraw/zinc/25/95/47/574259547.db2.gz WTUZHCVOXNHSEE-BGYDPHNSSA-N -2 3 276.336 2.638 20 30 CFEDHL O=C([O-])Nc1ccc(N=Cc2cccc([O-])c2O)cc1 ZINC000740704037 574263639 /nfs/dbraw/zinc/26/36/39/574263639.db2.gz STHSGCHXHOLZIL-UHFFFAOYSA-N -2 3 272.260 2.938 20 30 CFEDHL C=C(Cl)CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000833370769 604949368 /nfs/dbraw/zinc/94/93/68/604949368.db2.gz SPSHACHSMOCGCF-UHFFFAOYSA-N -2 3 290.146 2.685 20 30 CFEDHL N#C[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ccccc1 ZINC001228971636 776672823 /nfs/dbraw/zinc/67/28/23/776672823.db2.gz RNBXFSBYJWSYHT-ZDUSSCGKSA-N -2 3 286.243 2.650 20 30 CFEDHL O=C([O-])c1ccc([O-])c(C=NNc2ccc(F)cc2)c1 ZINC000740160257 574240612 /nfs/dbraw/zinc/24/06/12/574240612.db2.gz IMENMDBIJYNIEU-UHFFFAOYSA-N -2 3 274.251 2.676 20 30 CFEDHL Cc1cc(N=Cc2ccc(O)c([O-])c2O)ccc1C(=O)[O-] ZINC000820986468 597463328 /nfs/dbraw/zinc/46/33/28/597463328.db2.gz UVIJUTDHHBMEDO-UHFFFAOYSA-N -2 3 287.271 2.561 20 30 CFEDHL O=C(/C=C\c1csc([N+](=O)[O-])c1)c1ccc([O-])cc1[O-] ZINC000255516265 618066316 /nfs/dbraw/zinc/06/63/16/618066316.db2.gz YPYNRIDRZVKJGG-RJRFIUFISA-N -2 3 291.284 2.964 20 30 CFEDHL O=C(/C=C/c1ccc([O-])c(F)c1)c1ccc(O)cc1[O-] ZINC000121326104 626487697 /nfs/dbraw/zinc/48/76/97/626487697.db2.gz VONJGYHXPQHXPQ-ORCRQEGFSA-N -2 3 274.247 2.839 20 30 CFEDHL C=C(C)[C@@H]1CC[C@H](C)C[C@H]1OCCP(=O)([O-])[O-] ZINC001224603126 775224667 /nfs/dbraw/zinc/22/46/67/775224667.db2.gz VLWXHXYWUOORMC-SDDRHHMPSA-N -2 3 262.286 2.562 20 30 CFEDHL C=C[C@@H](OCCCCP(=O)([O-])[O-])c1ccccc1 ZINC001225018830 775335984 /nfs/dbraw/zinc/33/59/84/775335984.db2.gz IUZLMGWWQMWAOA-CYBMUJFWSA-N -2 3 270.265 2.888 20 30 CFEDHL C=CCOc1ccc(C=Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1 ZINC000670370103 540952562 /nfs/dbraw/zinc/95/25/62/540952562.db2.gz XMLFGCDILVAQNB-VMPITWQZSA-N -2 3 298.298 2.616 20 30 CFEDHL COc1cccc(NN=Cc2cc(C(=O)[O-])ccc2[O-])c1 ZINC000738107109 574157656 /nfs/dbraw/zinc/15/76/56/574157656.db2.gz UYFJGGLURGTVOZ-UHFFFAOYSA-N -2 3 286.287 2.545 20 30 CFEDHL O=C([O-])c1cccc(NN=Cc2cc(F)ccc2[O-])c1 ZINC000755465588 574163714 /nfs/dbraw/zinc/16/37/14/574163714.db2.gz MVIUFOSSQVXOQP-UHFFFAOYSA-N -2 3 274.251 2.676 20 30 CFEDHL O=C([O-])c1cc(NN=Cc2ccc([O-])cn2)ccc1Cl ZINC000755468399 574163913 /nfs/dbraw/zinc/16/39/13/574163913.db2.gz ZLPGGPOHMMJUEF-UHFFFAOYSA-N -2 3 291.694 2.585 20 30 CFEDHL Cc1cc(C(=O)/C=C\c2ccoc2C(=O)[O-])ccc1[O-] ZINC000738318453 574164342 /nfs/dbraw/zinc/16/43/42/574164342.db2.gz JUZWMKXAFDDMFP-DJWKRKHSSA-N -2 3 272.256 2.888 20 30 CFEDHL N#Cc1ccc(/C=C/C(=O)c2ccc([O-])cc2[O-])s1 ZINC000156628713 622952410 /nfs/dbraw/zinc/95/24/10/622952410.db2.gz IAXVKOPUHXOSIH-GQCTYLIASA-N -2 3 271.297 2.927 20 30 CFEDHL C=C[C@@H](CCCC)OCCCCP(=O)([O-])[O-] ZINC001225019633 778814787 /nfs/dbraw/zinc/81/47/87/778814787.db2.gz ZDRUQPSULMHNTI-NSHDSACASA-N -2 3 250.275 2.706 20 30 CFEDHL N#Cc1cc(-c2nc[n-]c3nc(=S)sc2-3)ccc1[O-] ZINC001242564400 781603567 /nfs/dbraw/zinc/60/35/67/781603567.db2.gz XVDFHNGELYGLHF-UHFFFAOYSA-N -2 3 286.341 2.619 20 30 CFEDHL O=C([O-])c1ccccc1-c1ccc(/C=N/[O-])c(F)c1 ZINC001242880329 781820455 /nfs/dbraw/zinc/82/04/55/781820455.db2.gz BUHGTYMOUPXJTI-LZYBPNLTSA-N -2 3 259.236 2.999 20 30 CFEDHL CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C(C)(C)C)cc1[O-] ZINC000416957948 328435623 /nfs/dbraw/zinc/43/56/23/328435623.db2.gz LJODWXZWMDLYFU-LLVKDONJSA-N -2 3 296.392 2.734 20 30 CFEDHL Cc1cccc(NN=Cc2cc(C(=O)[O-])ccc2[O-])c1 ZINC000738736422 574182312 /nfs/dbraw/zinc/18/23/12/574182312.db2.gz LNDZIGOKMAJPBE-UHFFFAOYSA-N -2 3 270.288 2.845 20 30 CFEDHL CCOc1ccc(/C=N/C[C@@H](NC(=O)[O-])C(C)C)c([O-])c1 ZINC000739498131 574215354 /nfs/dbraw/zinc/21/53/54/574215354.db2.gz QMKNIAJRCFTVKD-WJHGTXIHSA-N -2 3 294.351 2.502 20 30 CFEDHL O=C([O-])c1ccc(C/N=C/c2cc(Cl)ccc2[O-])o1 ZINC000740125819 574237447 /nfs/dbraw/zinc/23/74/47/574237447.db2.gz OVDAWCSADTUKLE-GIDUJCDVSA-N -2 3 279.679 2.956 20 30 CFEDHL Cc1cc(C(=O)/C=C\c2ccc(C(=O)[O-])[nH]2)ccc1[O-] ZINC000832859242 601331729 /nfs/dbraw/zinc/33/17/29/601331729.db2.gz MYCGUILHHDBATP-DAXSKMNVSA-N -2 3 271.272 2.623 20 30 CFEDHL Cc1cc(C(=O)/C=C\c2c[nH]c(C(=O)[O-])c2)ccc1[O-] ZINC000832858866 601793201 /nfs/dbraw/zinc/79/32/01/601793201.db2.gz JMKINFFOFXODCB-RQOWECAXSA-N -2 3 271.272 2.623 20 30 CFEDHL O=C(/C=C\c1cc(F)c([O-])c(F)c1)c1cc(O)ccc1[O-] ZINC000255101611 617960395 /nfs/dbraw/zinc/96/03/95/617960395.db2.gz DCIXHQCWZAWVRT-IWQZZHSRSA-N -2 3 292.237 2.978 20 30 CFEDHL N#Cc1cccc(/C=C/C(=O)c2ccc([O-])cc2[O-])c1 ZINC000156639737 622952729 /nfs/dbraw/zinc/95/27/29/622952729.db2.gz VXNQJQWFBQQGDA-QPJJXVBHSA-N -2 3 265.268 2.866 20 30 CFEDHL N#Cc1cc(Nc2cccc(F)c2[O-])c([O-])cc1F ZINC001210202635 770232466 /nfs/dbraw/zinc/23/24/66/770232466.db2.gz SSSQHMWRGSEQME-UHFFFAOYSA-N -2 3 262.215 2.991 20 30 CFEDHL CCCCCCC[C@@H](C)OCCP(=O)([O-])[O-] ZINC001224603824 775224522 /nfs/dbraw/zinc/22/45/22/775224522.db2.gz BXHPXSGSCMNPIA-LLVKDONJSA-N -2 3 252.291 2.930 20 30 CFEDHL Cc1oc(C)c(Oc2c([O-])cccc2Br)c1[O-] ZINC001227027360 776066108 /nfs/dbraw/zinc/06/61/08/776066108.db2.gz XTBMSQCIVOXUOI-ZCFIWIBFSA-N -2 3 299.120 2.753 20 30 CFEDHL C#C[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ccccc1 ZINC001228970118 776672712 /nfs/dbraw/zinc/67/27/12/776672712.db2.gz GEPVAHDPABUIRO-CYBMUJFWSA-N -2 3 285.255 2.759 20 30 CFEDHL CCCCCCC[C@H](C)Oc1[n-]c(=O)nc2cn[n-]c21 ZINC001233934664 778117655 /nfs/dbraw/zinc/11/76/55/778117655.db2.gz NXALBGSUHUUOGQ-JTQLQIEISA-N -2 3 278.356 2.774 20 30 CFEDHL COc1cc(-c2cccc(/C=N/[O-])c2)ccc1C(=O)[O-] ZINC001240744788 780409902 /nfs/dbraw/zinc/40/99/02/780409902.db2.gz NUMPXYFJBHNXIJ-CXUHLZMHSA-N -2 3 271.272 2.869 20 30 CFEDHL O=[N+]([O-])c1ccc([O-])c(C=Nc2ccc([O-])cc2)c1 ZINC000254286993 348301997 /nfs/dbraw/zinc/30/19/97/348301997.db2.gz DFRWJLZTGVUBMS-UHFFFAOYSA-N -2 3 258.233 2.757 20 30 CFEDHL C=CCCS(=O)(=O)[N-]c1cc(Cl)cc(C)c1[O-] ZINC000120238654 263284308 /nfs/dbraw/zinc/28/43/08/263284308.db2.gz FERFODHPBAQSSJ-UHFFFAOYSA-N -2 3 275.757 2.672 20 30 CFEDHL