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]1C[C@@H](C[N-]S(=O)(=O)c2cccnc2Cl)C[C@H](C)O1 ZINC000724486364 787351558 /nfs/dbraw/zinc/35/15/58/787351558.db2.gz PCEGQSRLERJILX-JGPRNRPPSA-N -1 3 318.826 2.217 10 0 DEAEHM CCS[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1cccnc1F ZINC000401807260 801852366 /nfs/dbraw/zinc/85/23/66/801852366.db2.gz CGGFPXUOJIYNEL-ZJUUUORDSA-N -1 3 304.412 2.173 10 0 DEAEHM C[C@H](Cc1ccsc1)[N-]S(=O)(=O)c1cccnc1F ZINC000401804106 801852855 /nfs/dbraw/zinc/85/28/55/801852855.db2.gz XGBMCNLFGFJTCE-SECBINFHSA-N -1 3 300.380 2.192 10 0 DEAEHM CC(C)CC(C)(C)C(=O)NCCNC(=O)c1ccccc1[O-] ZINC000084631365 1081505612 /nfs/dbraw/zinc/50/56/12/1081505612.db2.gz WESPZNSBGCHVDZ-UHFFFAOYSA-N -1 3 306.406 2.311 10 0 DEAEHM CCC(CC)c1cc(C[N-]S(=O)(=O)[C@@H]2CCO[C@@H]2C)on1 ZINC000135771738 282080929 /nfs/dbraw/zinc/08/09/29/282080929.db2.gz IGBSQNVXTUELGV-QMTHXVAHSA-N -1 3 316.423 2.175 10 0 DEAEHM COCC[C@@H]1CCCCN(C(=O)c2cc(F)cc3[n-]nnc32)C1 ZINC000328658225 231294726 /nfs/dbraw/zinc/29/47/26/231294726.db2.gz QQSMFALLEIMOID-NSHDSACASA-N -1 3 320.368 2.376 10 0 DEAEHM COCC[C@@H]1CCCCN(C(=O)c2cc(F)cc3nn[n-]c32)C1 ZINC000328658225 231294730 /nfs/dbraw/zinc/29/47/30/231294730.db2.gz QQSMFALLEIMOID-NSHDSACASA-N -1 3 320.368 2.376 10 0 DEAEHM COCC[C@@H]1CCCCN(C(=O)c2cc(F)cc3n[n-]nc32)C1 ZINC000328658225 231294733 /nfs/dbraw/zinc/29/47/33/231294733.db2.gz QQSMFALLEIMOID-NSHDSACASA-N -1 3 320.368 2.376 10 0 DEAEHM CC[C@@H](C(N)=S)S(=O)(=O)[N-]c1cc(OC)ccc1Cl ZINC000088488899 185253658 /nfs/dbraw/zinc/25/36/58/185253658.db2.gz PZKCJOFIXAOYMV-JTQLQIEISA-N -1 3 322.839 2.155 10 0 DEAEHM CCC[C@@H](C)[N-]S(=O)(=O)c1ccc(CNCC(C)C)o1 ZINC000088541959 185256008 /nfs/dbraw/zinc/25/60/08/185256008.db2.gz AMAMBIZPZJGNPJ-GFCCVEGCSA-N -1 3 302.440 2.492 10 0 DEAEHM CC[C@H]1CCCC[C@@H]1[N-]S(=O)(=O)c1ccc(CNC)o1 ZINC000088543220 185256190 /nfs/dbraw/zinc/25/61/90/185256190.db2.gz ZDMOVBJGTAUISI-AAEUAGOBSA-N -1 3 300.424 2.246 10 0 DEAEHM CC[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2ccc(CNC)o2)C1 ZINC000088551456 185257525 /nfs/dbraw/zinc/25/75/25/185257525.db2.gz XHLZQNGJFYXYTN-NEPJUHHUSA-N -1 3 300.424 2.246 10 0 DEAEHM CC(C)C[C@@](C)(O)C[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000090271165 185288606 /nfs/dbraw/zinc/28/86/06/185288606.db2.gz ZOZIELLGGBJQSR-CYBMUJFWSA-N -1 3 307.362 2.040 10 0 DEAEHM Cc1noc(C)c1[C@H](C)[N-]S(=O)(=O)c1c(N)cccc1F ZINC000092324598 185312228 /nfs/dbraw/zinc/31/22/28/185312228.db2.gz LZXFRAOANNIRHM-QMMMGPOBSA-N -1 3 313.354 2.052 10 0 DEAEHM CC(=O)c1c(C)nsc1Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000092912640 185348526 /nfs/dbraw/zinc/34/85/26/185348526.db2.gz JQXYNYPEKUPNQY-UHFFFAOYSA-N -1 3 301.327 2.281 10 0 DEAEHM CCc1nc(C(C)(C)NC(=O)c2cc(OC)ccc2[O-])no1 ZINC000441730069 529713185 /nfs/dbraw/zinc/71/31/85/529713185.db2.gz QFBHQQSRWSYUIT-UHFFFAOYSA-N -1 3 305.334 2.011 10 0 DEAEHM Cc1c(C(=O)Nc2cc(C)ccc2[N-]S(C)(=O)=O)ccn1C ZINC000195280803 539721358 /nfs/dbraw/zinc/72/13/58/539721358.db2.gz XHYUIDWHLMAZDN-UHFFFAOYSA-N -1 3 321.402 2.266 10 0 DEAEHM CNCc1cc(F)c(F)c(S(=O)(=O)[N-]C2CCCCC2)c1 ZINC000138587001 186017938 /nfs/dbraw/zinc/01/79/38/186017938.db2.gz WILMKJXJAVVRFX-UHFFFAOYSA-N -1 3 318.389 2.295 10 0 DEAEHM CCOC(=O)[C@@H](CC)c1nc2cccc(S(C)(=O)=O)c2[n-]1 ZINC000138130491 186014399 /nfs/dbraw/zinc/01/43/99/186014399.db2.gz MSCFCCJGXRYLDE-VIFPVBQESA-N -1 3 310.375 2.023 10 0 DEAEHM CCOC(=O)[C@@H](CC)c1nc2c(cccc2S(C)(=O)=O)[n-]1 ZINC000138130491 186014401 /nfs/dbraw/zinc/01/44/01/186014401.db2.gz MSCFCCJGXRYLDE-VIFPVBQESA-N -1 3 310.375 2.023 10 0 DEAEHM O=S(=O)([N-]CC(F)F)c1ccc(Cl)c(CNC2CC2)c1 ZINC000148193380 186043554 /nfs/dbraw/zinc/04/35/54/186043554.db2.gz NPNMFBJIPYMIQC-UHFFFAOYSA-N -1 3 324.780 2.135 10 0 DEAEHM C[C@H](O)C(C)(C)[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000145351461 186037323 /nfs/dbraw/zinc/03/73/23/186037323.db2.gz BOOVNEXMPFMMPY-QMMMGPOBSA-N -1 3 311.325 2.143 10 0 DEAEHM O=C1[N-]C(=O)c2cc(Nc3ccncc3Br)ccc21 ZINC000163993777 186145579 /nfs/dbraw/zinc/14/55/79/186145579.db2.gz QYTMJBOOPOCSNY-UHFFFAOYSA-N -1 3 318.130 2.471 10 0 DEAEHM C[C@@H](NC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O)C1CCCC1 ZINC000172177259 198052513 /nfs/dbraw/zinc/05/25/13/198052513.db2.gz YLGBXEFJWXKTBK-SECBINFHSA-N -1 3 301.346 2.270 10 0 DEAEHM [O-]c1cc(O)c(Br)cc1I ZINC000035244468 354163298 /nfs/dbraw/zinc/16/32/98/354163298.db2.gz MGSAMKPFSNYPDI-UHFFFAOYSA-N -1 3 314.904 2.465 10 0 DEAEHM Cc1ccccc1C(=O)Nc1cccc([C@H]2NC(=O)[N-]C2=O)c1 ZINC000074794763 191361275 /nfs/dbraw/zinc/36/12/75/191361275.db2.gz VQFGASSHAIDLKK-CQSZACIVSA-N -1 3 309.325 2.128 10 0 DEAEHM CN(CCCNC(=O)[C@@H]1CC[C@H](C(=O)[O-])C1)Cc1ccccc1 ZINC000393225836 540137653 /nfs/dbraw/zinc/13/76/53/540137653.db2.gz YIQMZHQUWFTKER-CVEARBPZSA-N -1 3 318.417 2.126 10 0 DEAEHM C[C@H]1CCCC[C@@H]1C[N-]S(=O)(=O)c1c[nH]c(=O)c(Cl)c1 ZINC000081677714 192311393 /nfs/dbraw/zinc/31/13/93/192311393.db2.gz JSZVUVBAGJZDON-VHSXEESVSA-N -1 3 318.826 2.133 10 0 DEAEHM C[C@@H]1C[C@@H]([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)[C@@H](C)O1 ZINC000384961393 356685699 /nfs/dbraw/zinc/68/56/99/356685699.db2.gz SFPYHHGQVJKRNL-KBVBSXBZSA-N -1 3 314.794 2.056 10 0 DEAEHM CC(C)C[C@@H](C)C(=O)Nc1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000185250529 199830609 /nfs/dbraw/zinc/83/06/09/199830609.db2.gz HHGHMXVBHXPUPY-PIGZYNQJSA-N -1 3 317.389 2.362 10 0 DEAEHM Cc1cc(S(=O)(=O)[N-][C@H](CO)C(C)(C)C)c(Cl)cc1F ZINC000180374059 199151171 /nfs/dbraw/zinc/15/11/71/199151171.db2.gz XACPFLFUMOWGEU-GFCCVEGCSA-N -1 3 323.817 2.473 10 0 DEAEHM COc1ccsc1S(=O)(=O)[N-][C@@H](CC(C)C)CN(C)C ZINC000189132845 200353501 /nfs/dbraw/zinc/35/35/01/200353501.db2.gz DNNUGQPLRGJGCH-NSHDSACASA-N -1 3 320.480 2.011 10 0 DEAEHM O=C(N[C@H]1CCC[C@@H](O)C1)c1cc([O-])cc(Br)c1 ZINC000624262026 365359403 /nfs/dbraw/zinc/35/94/03/365359403.db2.gz HBNKIEGKPIRLLO-WDEREUQCSA-N -1 3 314.179 2.188 10 0 DEAEHM c1nc2nc(=N[C@H]3CO[C@@H](C4CC4)C3)cc(-c3ccccc3)n2[n-]1 ZINC000631391003 368198067 /nfs/dbraw/zinc/19/80/67/368198067.db2.gz BUESQWUGJIXYTL-GDBMZVCRSA-N -1 3 321.384 2.193 10 0 DEAEHM CC(C)NCC(=O)Nc1cc(C(F)(F)F)ccc1C(=O)[O-] ZINC000093432393 193249399 /nfs/dbraw/zinc/24/93/99/193249399.db2.gz IWOQSXDRBFIBEU-UHFFFAOYSA-N -1 3 304.268 2.340 10 0 DEAEHM O=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1[O-])c1ccco1 ZINC000021003331 182258711 /nfs/dbraw/zinc/25/87/11/182258711.db2.gz JIHGHQRFXHIVRM-ZDUSSCGKSA-N -1 3 316.313 2.355 10 0 DEAEHM C[C@@H](NC(=O)c1cccc([O-])c1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000456587739 247291166 /nfs/dbraw/zinc/29/11/66/247291166.db2.gz NTPIUTKNNLIQCF-QWHCGFSZSA-N -1 3 324.380 2.488 10 0 DEAEHM COc1cc(NC(=O)[C@](C)(N)C2CC2)c(Cl)cc1C(=O)[O-] ZINC000040482773 183077961 /nfs/dbraw/zinc/07/79/61/183077961.db2.gz JFRLRLFLCHYGOL-CQSZACIVSA-N -1 3 312.753 2.113 10 0 DEAEHM C[C@H]([N-]S(=O)(=O)c1ccc(=O)[nH]c1)c1ccc(Cl)s1 ZINC000040826649 183138302 /nfs/dbraw/zinc/13/83/02/183138302.db2.gz URWQNPVLHLJSSR-ZETCQYMHSA-N -1 3 318.807 2.129 10 0 DEAEHM CCNCc1cccc(Br)c1O[C@@H](C)C(=O)[O-] ZINC000043625541 183375985 /nfs/dbraw/zinc/37/59/85/183375985.db2.gz QCLXDTBNTPVIAN-QMMMGPOBSA-N -1 3 302.168 2.411 10 0 DEAEHM CC(C)c1ccc(C(=O)N2CC[C@H]3OCCN(C)[C@@H]3C2)c([O-])c1 ZINC000284649927 218114259 /nfs/dbraw/zinc/11/42/59/218114259.db2.gz GCNXPOJDWOOZKK-NVXWUHKLSA-N -1 3 318.417 2.061 10 0 DEAEHM COCc1cc(=O)[n-]c(NCc2ccc(Br)cc2)n1 ZINC000057343201 184034394 /nfs/dbraw/zinc/03/43/94/184034394.db2.gz KLSSKOBTOVFUMM-UHFFFAOYSA-N -1 3 324.178 2.291 10 0 DEAEHM O=c1cc(C(F)(F)F)nc(NCc2ccc3c(c2)OCO3)[n-]1 ZINC000057342931 184034461 /nfs/dbraw/zinc/03/44/61/184034461.db2.gz CCXDBRKZUTXYDX-UHFFFAOYSA-N -1 3 313.235 2.130 10 0 DEAEHM COc1ccc(-c2cc(=O)[n-]c(NC[C@@H]3CCCO3)n2)cc1 ZINC000058824228 184129473 /nfs/dbraw/zinc/12/94/73/184129473.db2.gz YJDNFUBLKHPRJW-ZDUSSCGKSA-N -1 3 301.346 2.036 10 0 DEAEHM CC(C)(C)c1nc(CN2CCCN(CC(=O)[O-])CC2)cs1 ZINC000061146397 184162843 /nfs/dbraw/zinc/16/28/43/184162843.db2.gz ZUEMUMPIXOQLIX-UHFFFAOYSA-N -1 3 311.451 2.033 10 0 DEAEHM CCN(CC(=O)N(CC(C)C)CC(C)C)C[C@@H](C)C(=O)[O-] ZINC000061221069 184166420 /nfs/dbraw/zinc/16/64/20/184166420.db2.gz ZKQSMHCKOGGUNN-CQSZACIVSA-N -1 3 300.443 2.170 10 0 DEAEHM C[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(CN)s1 ZINC000062190494 184217700 /nfs/dbraw/zinc/21/77/00/184217700.db2.gz FRUAPBDPFIGAGN-NSHDSACASA-N -1 3 310.444 2.116 10 0 DEAEHM CCOc1cccc(C(=O)Nc2cc(-c3nccn3C)[n-]n2)c1 ZINC000119877570 195054521 /nfs/dbraw/zinc/05/45/21/195054521.db2.gz YNXVHOWRWATSHX-UHFFFAOYSA-N -1 3 311.345 2.461 10 0 DEAEHM CCOc1cccc(C(=O)Nc2cc(-c3nccn3C)n[n-]2)c1 ZINC000119877570 195054523 /nfs/dbraw/zinc/05/45/23/195054523.db2.gz YNXVHOWRWATSHX-UHFFFAOYSA-N -1 3 311.345 2.461 10 0 DEAEHM C[C@]1(C[N-]S(=O)(=O)c2cnccc2Cl)CCCS1 ZINC000156894241 197148366 /nfs/dbraw/zinc/14/83/66/197148366.db2.gz UDQYYBJFLAQRSZ-LLVKDONJSA-N -1 3 306.840 2.299 10 0 DEAEHM CCOC(=O)c1nc(CC)oc1[N-]C(=O)[C@H]1CCCO[C@H]1C ZINC000191936268 145068011 /nfs/dbraw/zinc/06/80/11/145068011.db2.gz FIOKKTFKLDHUND-UWVGGRQHSA-N -1 3 310.350 2.167 10 0 DEAEHM Cc1nc(C[C@@H]2CCCN([C@@H](C)c3nc(C)cc(=O)[n-]3)C2)no1 ZINC000248792821 145168070 /nfs/dbraw/zinc/16/80/70/145168070.db2.gz YAEVXDKVRYTROW-AAEUAGOBSA-N -1 3 317.393 2.198 10 0 DEAEHM Cc1cc([N-]C(=O)[C@@H](C)N2CCCc3c(N)cccc32)on1 ZINC000261900407 145239300 /nfs/dbraw/zinc/23/93/00/145239300.db2.gz VZJXBFJFDRJEHF-LLVKDONJSA-N -1 3 300.362 2.345 10 0 DEAEHM COc1nc(NC(=O)c2c(C)cccc2Br)n[n-]1 ZINC000336794354 145398754 /nfs/dbraw/zinc/39/87/54/145398754.db2.gz BLLHAMXBFMGQQG-UHFFFAOYSA-N -1 3 311.139 2.137 10 0 DEAEHM COc1nnc(NC(=O)c2c(C)cccc2Br)[n-]1 ZINC000336794354 145398758 /nfs/dbraw/zinc/39/87/58/145398758.db2.gz BLLHAMXBFMGQQG-UHFFFAOYSA-N -1 3 311.139 2.137 10 0 DEAEHM COc1n[n-]c(NC(=O)c2c(C)cccc2Br)n1 ZINC000336794354 145398760 /nfs/dbraw/zinc/39/87/60/145398760.db2.gz BLLHAMXBFMGQQG-UHFFFAOYSA-N -1 3 311.139 2.137 10 0 DEAEHM O=C(c1cccc([O-])c1)N1CCC(OC[C@@H]2CCOC2)CC1 ZINC000374938350 148308670 /nfs/dbraw/zinc/30/86/70/148308670.db2.gz VWCDRLBCOGBFNN-CYBMUJFWSA-N -1 3 305.374 2.050 10 0 DEAEHM C[C@H](C(=O)Nc1ccccc1[O-])N1C(=O)c2ccccc2C1=O ZINC000075284722 401756717 /nfs/dbraw/zinc/75/67/17/401756717.db2.gz JLIKZKNLZBLRKN-SNVBAGLBSA-N -1 3 310.309 2.015 10 0 DEAEHM O=C(c1c[n-]c2ccccc2c1=O)N1CC[C@H]2OCCC[C@H]2C1 ZINC000128113917 401763698 /nfs/dbraw/zinc/76/36/98/401763698.db2.gz WSTNTVAIRLBBSN-BLLLJJGKSA-N -1 3 312.369 2.169 10 0 DEAEHM CCc1cc(=O)[n-]c(CN(C)CCc2ccccc2OC)n1 ZINC000119962255 401972500 /nfs/dbraw/zinc/97/25/00/401972500.db2.gz UYOSTUQORJUOMC-UHFFFAOYSA-N -1 3 301.390 2.428 10 0 DEAEHM CC(C)COC1CCN(CC(=O)[N-]OCc2ccccc2)CC1 ZINC000119363066 401944686 /nfs/dbraw/zinc/94/46/86/401944686.db2.gz VZEXLWUKUMBORG-UHFFFAOYSA-N -1 3 320.433 2.371 10 0 DEAEHM COc1ccc([O-])c(C(=O)N2CC[C@@H](Oc3cccnc3)C2)c1 ZINC000151541207 402042177 /nfs/dbraw/zinc/04/21/77/402042177.db2.gz XCOTXPYPSUKAEZ-CQSZACIVSA-N -1 3 314.341 2.089 10 0 DEAEHM COc1cccc(C(=O)N2CC[C@H](Oc3cccnc3)C2)c1[O-] ZINC000151569306 402044088 /nfs/dbraw/zinc/04/40/88/402044088.db2.gz JKQPFPNWPVBRDK-ZDUSSCGKSA-N -1 3 314.341 2.089 10 0 DEAEHM COC(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)c(Cl)c1 ZINC000101568077 402149541 /nfs/dbraw/zinc/14/95/41/402149541.db2.gz QXNVAVTVABQWGL-UHFFFAOYSA-N -1 3 305.783 2.203 10 0 DEAEHM CCC1([N-]S(=O)(=O)c2cccc(F)c2C(=O)OC)CCC1 ZINC000124624532 402188789 /nfs/dbraw/zinc/18/87/89/402188789.db2.gz YJFAFJLKMFQBHB-UHFFFAOYSA-N -1 3 315.366 2.223 10 0 DEAEHM CCc1ncsc1C(=O)Nc1cc(-c2nccn2C)[n-]n1 ZINC000124197159 402168267 /nfs/dbraw/zinc/16/82/67/402168267.db2.gz FDTJZAPJFAOYJJ-UHFFFAOYSA-N -1 3 302.363 2.081 10 0 DEAEHM CCc1ncsc1C(=O)Nc1cc(-c2nccn2C)n[n-]1 ZINC000124197159 402168270 /nfs/dbraw/zinc/16/82/70/402168270.db2.gz FDTJZAPJFAOYJJ-UHFFFAOYSA-N -1 3 302.363 2.081 10 0 DEAEHM CCc1cnc(S(=O)(=O)[C@H](C)c2nc(C(C)(C)C)no2)[n-]1 ZINC000125624706 402242779 /nfs/dbraw/zinc/24/27/79/402242779.db2.gz NNBUNFBPOQCAPB-MRVPVSSYSA-N -1 3 312.395 2.188 10 0 DEAEHM 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322.833 2.489 10 0 DEAEHM CCOc1ccc(C(=O)Nc2cc(-c3nccn3C)[n-]n2)cc1 ZINC000119425876 401949171 /nfs/dbraw/zinc/94/91/71/401949171.db2.gz IUSYVQVONUCAAA-UHFFFAOYSA-N -1 3 311.345 2.461 10 0 DEAEHM CCOc1ccc(C(=O)Nc2cc(-c3nccn3C)n[n-]2)cc1 ZINC000119425876 401949172 /nfs/dbraw/zinc/94/91/72/401949172.db2.gz IUSYVQVONUCAAA-UHFFFAOYSA-N -1 3 311.345 2.461 10 0 DEAEHM CCN1CCC[C@H]([N-]S(=O)(=O)c2ccc(Cl)cc2F)C1 ZINC000048841566 402008490 /nfs/dbraw/zinc/00/84/90/402008490.db2.gz KTHCVHQYNOXJLG-NSHDSACASA-N -1 3 320.817 2.242 10 0 DEAEHM CC[C@@H](C)[N-]S(=O)(=O)c1ccc(C(=O)OC)cc1Cl ZINC000101567901 402149739 /nfs/dbraw/zinc/14/97/39/402149739.db2.gz HROSPPUUYLTVBZ-MRVPVSSYSA-N -1 3 305.783 2.203 10 0 DEAEHM CN(C)c1ncc(NC(=O)c2c[n-]nc2-c2ccccc2)cn1 ZINC000125894851 402255465 /nfs/dbraw/zinc/25/54/65/402255465.db2.gz JNHXZHNNXNHPCQ-UHFFFAOYSA-N -1 3 308.345 2.185 10 0 DEAEHM O=S(=O)([N-][C@@H]1CCC[C@H]2OCC[C@H]21)c1ccc(F)cc1F ZINC000246017723 402503490 /nfs/dbraw/zinc/50/34/90/402503490.db2.gz MSTJCOZTJCVISR-CYZMBNFOSA-N -1 3 317.357 2.201 10 0 DEAEHM C[C@@H](NC(=O)c1cccc([O-])c1)c1ccc(S(C)(=O)=O)cc1 ZINC000178522091 402507575 /nfs/dbraw/zinc/50/75/75/402507575.db2.gz GBURDGHZPWGJRR-LLVKDONJSA-N -1 3 319.382 2.287 10 0 DEAEHM COCc1ccsc1C(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000180873938 402628781 /nfs/dbraw/zinc/62/87/81/402628781.db2.gz IEWGJRVKUCRARM-UHFFFAOYSA-N -1 3 306.269 2.284 10 0 DEAEHM COCc1ccsc1C(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000180873938 402628784 /nfs/dbraw/zinc/62/87/84/402628784.db2.gz IEWGJRVKUCRARM-UHFFFAOYSA-N -1 3 306.269 2.284 10 0 DEAEHM Cc1cccc(S(=O)(=O)[N-][C@@H]2Cc3ccccc3[C@@H]2O)c1F ZINC000181315145 402640874 /nfs/dbraw/zinc/64/08/74/402640874.db2.gz NQWMDXYFCNZCDA-CJNGLKHVSA-N -1 3 321.373 2.071 10 0 DEAEHM O=C(c1ccc(O)cc1[O-])N1CCO[C@H](c2cccs2)C1 ZINC000182615442 402704128 /nfs/dbraw/zinc/70/41/28/402704128.db2.gz XCVFCSJRTGNMMP-ZDUSSCGKSA-N -1 3 305.355 2.373 10 0 DEAEHM CC(C)N1C[C@H]([N-]S(=O)(=O)c2ccc(Cl)s2)[C@@H](C)C1 ZINC000173885827 402716827 /nfs/dbraw/zinc/71/68/27/402716827.db2.gz HMKMLPSLRAVLLS-UWVGGRQHSA-N -1 3 322.883 2.409 10 0 DEAEHM Cc1cc(S(=O)(=O)[N-]c2cc(Cl)c(=O)n(C)c2)c(C)o1 ZINC000182817525 402718625 /nfs/dbraw/zinc/71/86/25/402718625.db2.gz CBGSDEGGJZLWKX-UHFFFAOYSA-N -1 3 316.766 2.049 10 0 DEAEHM COc1ccc(OC)c([N-]S(=O)(=O)N2CCC[C@H](C)C2)c1 ZINC000172605779 402665889 /nfs/dbraw/zinc/66/58/89/402665889.db2.gz GIBSREJGBZBHEF-NSHDSACASA-N -1 3 314.407 2.092 10 0 DEAEHM C[C@@H]1CCCN(S(=O)(=O)[N-]c2cnn(-c3ccccc3)c2)C1 ZINC000172889244 402679277 /nfs/dbraw/zinc/67/92/77/402679277.db2.gz WBYGWTMEMZMOGZ-CYBMUJFWSA-N -1 3 320.418 2.261 10 0 DEAEHM Cc1ccc(N2CCC(NC(=O)c3cccc([O-])c3)CC2)nc1 ZINC000182496926 402695214 /nfs/dbraw/zinc/69/52/14/402695214.db2.gz LUAQQTYJRCIKSB-UHFFFAOYSA-N -1 3 311.385 2.494 10 0 DEAEHM COc1nnc(NC(=O)C[C@@H](C)C(=O)c2ccc(Cl)cc2)[n-]1 ZINC000182982017 402731255 /nfs/dbraw/zinc/73/12/55/402731255.db2.gz NWDWPBHYCRREFA-MRVPVSSYSA-N -1 3 322.752 2.314 10 0 DEAEHM COc1nc(NC(=O)C[C@@H](C)C(=O)c2ccc(Cl)cc2)n[n-]1 ZINC000182982017 402731257 /nfs/dbraw/zinc/73/12/57/402731257.db2.gz NWDWPBHYCRREFA-MRVPVSSYSA-N -1 3 322.752 2.314 10 0 DEAEHM COc1n[n-]c(NC(=O)C[C@@H](C)C(=O)c2ccc(Cl)cc2)n1 ZINC000182982017 402731260 /nfs/dbraw/zinc/73/12/60/402731260.db2.gz NWDWPBHYCRREFA-MRVPVSSYSA-N -1 3 322.752 2.314 10 0 DEAEHM O=C(N[C@@H]1CCCn2ncnc21)c1ccc2c(c1[O-])CCCC2 ZINC000183071120 402736681 /nfs/dbraw/zinc/73/66/81/402736681.db2.gz SIAXSMQHCFLCSC-CQSZACIVSA-N -1 3 312.373 2.127 10 0 DEAEHM Cc1cc(=O)[n-]c([C@@H](C)N[C@H](C)c2ccc(-n3cncn3)cc2)n1 ZINC000192723091 402746224 /nfs/dbraw/zinc/74/62/24/402746224.db2.gz WXPXJFCHGVHKFN-CHWSQXEVSA-N -1 3 324.388 2.483 10 0 DEAEHM CSC[C@H](CCO)NC(=O)c1ccc2c(c1[O-])CCCC2 ZINC000183297589 402754146 /nfs/dbraw/zinc/75/41/46/402754146.db2.gz AIWJLISDMFJTET-LBPRGKRZSA-N -1 3 309.431 2.115 10 0 DEAEHM CC(C)c1nc(C2([N-]S(=O)(=O)CCCF)CCCC2)no1 ZINC000175606995 402820920 /nfs/dbraw/zinc/82/09/20/402820920.db2.gz KLZPJXMCYLFXIY-UHFFFAOYSA-N -1 3 319.402 2.241 10 0 DEAEHM O=C1NC[C@H]2[C@@H]1CCCN2Cc1cc([O-])cc(C(F)(F)F)c1 ZINC000356287629 404426463 /nfs/dbraw/zinc/42/64/63/404426463.db2.gz YDXTXFNMUHMBRC-STQMWFEESA-N -1 3 314.307 2.121 10 0 DEAEHM COCCn1cc2c(n1)[C@H](NC(=O)c1cccc([O-])c1)CCC2 ZINC000378575188 405003048 /nfs/dbraw/zinc/00/30/48/405003048.db2.gz DSYXTVRPOXTTMW-OAHLLOKOSA-N -1 3 315.373 2.043 10 0 DEAEHM COc1ccc2c(c1)[n-]cc(C(=O)NCC1CC(F)(F)C1)c2=O ZINC000451938054 405100915 /nfs/dbraw/zinc/10/09/15/405100915.db2.gz HVBPOZPBDMIGGP-UHFFFAOYSA-N -1 3 322.311 2.312 10 0 DEAEHM O=C(NCC[C@H]1COc2ccccc2O1)c1c([O-])cccc1O ZINC000436649612 405116479 /nfs/dbraw/zinc/11/64/79/405116479.db2.gz VYIBGWXEKVSTMZ-NSHDSACASA-N -1 3 315.325 2.058 10 0 DEAEHM Cc1ccc(C(=O)N2CCOC[C@@H]2[C@H]2CCCC[C@H]2O)c([O-])c1 ZINC000408406795 405197988 /nfs/dbraw/zinc/19/79/88/405197988.db2.gz IYHVQUCFMULAMW-FVQBIDKESA-N -1 3 319.401 2.093 10 0 DEAEHM C[C@@H]1C[C@H](NC(=O)c2ccc3c(c2[O-])OC(C)(C)C3)CCO1 ZINC000408410037 405198686 /nfs/dbraw/zinc/19/86/86/405198686.db2.gz IOJMWCCGEYBNPZ-ZYHUDNBSSA-N -1 3 305.374 2.403 10 0 DEAEHM COc1cc(C(=O)N2CC[C@@H]3CCN(C)C[C@H]32)cc(Cl)c1[O-] ZINC000408429298 405205665 /nfs/dbraw/zinc/20/56/65/405205665.db2.gz JPWSVHBMYTVULB-GXFFZTMASA-N -1 3 324.808 2.220 10 0 DEAEHM CC(C)OCCOC1CCN(C(=O)c2cccc([O-])c2)CC1 ZINC000456823164 405579853 /nfs/dbraw/zinc/57/98/53/405579853.db2.gz SMYBUIKFIUTMOV-UHFFFAOYSA-N -1 3 307.390 2.438 10 0 DEAEHM Cc1ccc(S(=O)(=O)[N-][C@H]2[C@@H](C)[C@@H](C)O[C@H]2C)c(F)c1 ZINC000528550549 405662041 /nfs/dbraw/zinc/66/20/41/405662041.db2.gz MQJKVTISYDTJPS-MIJXAVMKSA-N -1 3 301.383 2.224 10 0 DEAEHM Cc1cccc(S(=O)(=O)[N-][C@@H]2[C@H](C)O[C@H](C)[C@H]2C)c1F ZINC000528555635 405664321 /nfs/dbraw/zinc/66/43/21/405664321.db2.gz RAKLXMRAAZCFTR-PUHVVEEASA-N -1 3 301.383 2.224 10 0 DEAEHM CC[C@@H]1CCCCN1C(=O)[C@H](C)N1CCC[C@@H](CC(=O)[O-])C1 ZINC000533203256 406128328 /nfs/dbraw/zinc/12/83/28/406128328.db2.gz STUKAUSOUPPLFX-SOUVJXGZSA-N -1 3 310.438 2.353 10 0 DEAEHM O=S(=O)([N-]CCCC1CC1)c1ccc(Br)cn1 ZINC000525188438 406473617 /nfs/dbraw/zinc/47/36/17/406473617.db2.gz HJZRKNKOPGGTNB-UHFFFAOYSA-N -1 3 319.224 2.313 10 0 DEAEHM Cc1cccc(NC(=O)C(=O)NCc2ncccc2[O-])c1Cl ZINC000525947392 406522052 /nfs/dbraw/zinc/52/20/52/406522052.db2.gz SLLOCWQBMXMVIV-UHFFFAOYSA-N -1 3 319.748 2.004 10 0 DEAEHM COC(=O)c1c([O-])cc(I)cc1Cl ZINC000575713377 406822023 /nfs/dbraw/zinc/82/20/23/406822023.db2.gz ZCFYXGPJMJRQLQ-UHFFFAOYSA-N -1 3 312.490 2.437 10 0 DEAEHM Nc1cc([O-])c(I)cc1OC(F)F ZINC000575721501 406823881 /nfs/dbraw/zinc/82/38/81/406823881.db2.gz NACMSMZWPLFQBM-UHFFFAOYSA-N -1 3 301.030 2.180 10 0 DEAEHM Nc1cc([O-])c(I)c(OC(F)F)c1 ZINC000575721563 406824125 /nfs/dbraw/zinc/82/41/25/406824125.db2.gz OQONDAFLNHDGMY-UHFFFAOYSA-N -1 3 301.030 2.180 10 0 DEAEHM C[C@@H](c1cccc(Br)c1)S(=O)(=O)c1nnc[n-]1 ZINC000129543228 196056468 /nfs/dbraw/zinc/05/64/68/196056468.db2.gz XXAGSLADCWUSIN-ZETCQYMHSA-N -1 3 316.180 2.102 10 0 DEAEHM N[C@H](CC(=O)N[C@H](C(=O)[O-])c1cccs1)c1ccccc1 ZINC000129876951 196082334 /nfs/dbraw/zinc/08/23/34/196082334.db2.gz FJHJBXAPNQBRRH-RISCZKNCSA-N -1 3 304.371 2.080 10 0 DEAEHM C[C@H](NC(=O)C(=O)[N-]c1cnns1)c1ccc(Cl)cc1 ZINC000191969322 225120364 /nfs/dbraw/zinc/12/03/64/225120364.db2.gz OPDFXXKRKUUWFY-ZETCQYMHSA-N -1 3 310.766 2.007 10 0 DEAEHM CC(=O)c1ccc(C(=O)N2CC[C@H](C(C)(C)C)[C@@H](O)C2)cc1[O-] ZINC000331340123 275803978 /nfs/dbraw/zinc/80/39/78/275803978.db2.gz JYSMGAQVNJSOSW-HOCLYGCPSA-N -1 3 319.401 2.464 10 0 DEAEHM CC(=O)N1CSC[C@H]1C(=O)N1CC[C@H](C)c2cccc([O-])c21 ZINC000186281322 277015582 /nfs/dbraw/zinc/01/55/82/277015582.db2.gz FVIYKDJAWCKJCH-GWCFXTLKSA-N -1 3 320.414 2.154 10 0 DEAEHM Cc1noc([N-]C(=O)c2ccn(-c3cccc(Cl)c3)n2)n1 ZINC000080357993 281598693 /nfs/dbraw/zinc/59/86/93/281598693.db2.gz DVVLYFUAUZRYDP-UHFFFAOYSA-N -1 3 303.709 2.469 10 0 DEAEHM C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)c1cccc(Cl)c1Cl ZINC000121434333 297631195 /nfs/dbraw/zinc/63/11/95/297631195.db2.gz QJCADLNMHMLPIE-IONNQARKSA-N -1 3 310.202 2.449 10 0 DEAEHM C[C@H](C(=O)N[C@H]1CCCC[C@H]1C)N1CCC[C@@H](CC(=O)[O-])C1 ZINC000577340506 326358119 /nfs/dbraw/zinc/35/81/19/326358119.db2.gz IAWNGGRHWSPJFB-KBXIAJHMSA-N -1 3 310.438 2.257 10 0 DEAEHM CCOC(=O)c1c[n-]nc1NC(=O)c1ccc2ncccc2c1 ZINC000583652959 336025042 /nfs/dbraw/zinc/02/50/42/336025042.db2.gz LFMZXJFTCDODHE-UHFFFAOYSA-N -1 3 310.313 2.387 10 0 DEAEHM CCNC(=O)c1cc(Br)c(C(F)(F)F)[n-]c1=O ZINC000584632718 337377148 /nfs/dbraw/zinc/37/71/48/337377148.db2.gz JVMAAOJOPRWODL-UHFFFAOYSA-N -1 3 313.073 2.318 10 0 DEAEHM CC(=O)c1ccc(C(=O)N2CC[C@H](O)CC23CCC3)cc1[O-] ZINC000422139841 527247909 /nfs/dbraw/zinc/24/79/09/527247909.db2.gz SSTYWXNRJOZWFV-ZDUSSCGKSA-N -1 3 303.358 2.114 10 0 DEAEHM CCOC(=O)[C@@H](NC(=O)c1cccc([O-])c1)c1cccc(O)c1 ZINC000357421386 535486188 /nfs/dbraw/zinc/48/61/88/535486188.db2.gz LLBLJXGLPZYNKE-HNNXBMFYSA-N -1 3 315.325 2.132 10 0 DEAEHM CCOCCCN(C[C@H](C)C(=O)OC)C(=O)c1cccc([O-])c1 ZINC000357288337 535514776 /nfs/dbraw/zinc/51/47/76/535514776.db2.gz LGOXEZRLDJOUOZ-ZDUSSCGKSA-N -1 3 323.389 2.070 10 0 DEAEHM COc1cc(NC(=O)c2cccc([O-])c2)ccc1NC(N)=O ZINC000357421335 536853613 /nfs/dbraw/zinc/85/36/13/536853613.db2.gz LFIABOSTJTZDEH-UHFFFAOYSA-N -1 3 301.302 2.144 10 0 DEAEHM COc1nnc(NC(=O)c2cccnc2SC(F)(F)F)[n-]1 ZINC000179362590 625618010 /nfs/dbraw/zinc/61/80/10/625618010.db2.gz NGVPJVLAAIBOLO-UHFFFAOYSA-N -1 3 319.268 2.073 10 0 DEAEHM COc1nc(NC(=O)c2cccnc2SC(F)(F)F)n[n-]1 ZINC000179362590 625618016 /nfs/dbraw/zinc/61/80/16/625618016.db2.gz NGVPJVLAAIBOLO-UHFFFAOYSA-N -1 3 319.268 2.073 10 0 DEAEHM COc1n[n-]c(NC(=O)c2cccnc2SC(F)(F)F)n1 ZINC000179362590 625618023 /nfs/dbraw/zinc/61/80/23/625618023.db2.gz NGVPJVLAAIBOLO-UHFFFAOYSA-N -1 3 319.268 2.073 10 0 DEAEHM O=C(OCCc1cc(Cl)c2c(c1)OCCCO2)c1cnn[n-]1 ZINC000805603530 642357795 /nfs/dbraw/zinc/35/77/95/642357795.db2.gz PPGXZYJWLMVMJL-UHFFFAOYSA-N -1 3 323.736 2.019 10 0 DEAEHM O=C(OCCc1cc(Cl)c2c(c1)OCCCO2)c1c[n-]nn1 ZINC000805603530 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ZINC000436885133 405156694 /nfs/dbraw/zinc/15/66/94/405156694.db2.gz IKAKAFJFUIEUKK-UHFFFAOYSA-N -1 3 324.283 2.327 10 0 DEAEHM CC(=O)c1ccc(C(=O)N2C[C@@H]3CCCCN3C[C@H]2C)cc1[O-] ZINC000408468576 405213514 /nfs/dbraw/zinc/21/35/14/405213514.db2.gz QUVNLHIVGKQJAW-DOMZBBRYSA-N -1 3 316.401 2.294 10 0 DEAEHM CC(=O)c1ccc(C(=O)N2C[C@H]3CCCCN3C[C@H]2C)cc1[O-] ZINC000408468577 405213696 /nfs/dbraw/zinc/21/36/96/405213696.db2.gz QUVNLHIVGKQJAW-IUODEOHRSA-N -1 3 316.401 2.294 10 0 DEAEHM O=S(=O)([N-]CCOCC1CCC1)c1cc(F)cc(F)c1 ZINC000577689570 405491345 /nfs/dbraw/zinc/49/13/45/405491345.db2.gz LEDYUPSKESDUQH-UHFFFAOYSA-N -1 3 305.346 2.060 10 0 DEAEHM Cc1nnc([C@@H]2CCCCN2C(=O)Cc2ccc([O-])c(F)c2)[nH]1 ZINC000450319098 405831213 /nfs/dbraw/zinc/83/12/13/405831213.db2.gz XSIIFSWUHVJYMP-ZDUSSCGKSA-N -1 3 318.352 2.254 10 0 DEAEHM Nc1ccc(OC(F)(F)F)c(I)c1[O-] ZINC000575729387 406826239 /nfs/dbraw/zinc/82/62/39/406826239.db2.gz ZQBOQRPUPJTHRH-UHFFFAOYSA-N -1 3 319.020 2.478 10 0 DEAEHM CCCN(Cc1ccccc1)[C@@H]1CCCCN(CC(=O)[O-])C1=O ZINC000643871636 407056014 /nfs/dbraw/zinc/05/60/14/407056014.db2.gz CKLFWRWRFJMCEV-MRXNPFEDSA-N -1 3 318.417 2.364 10 0 DEAEHM COc1nnc(NC(=O)C=Cc2ccc(Br)cc2)[n-]1 ZINC000129415377 196046909 /nfs/dbraw/zinc/04/69/09/196046909.db2.gz JKHUAGSUBNQEAT-QPJJXVBHSA-N -1 3 323.150 2.228 10 0 DEAEHM COc1nc(NC(=O)C=Cc2ccc(Br)cc2)n[n-]1 ZINC000129415377 196046911 /nfs/dbraw/zinc/04/69/11/196046911.db2.gz JKHUAGSUBNQEAT-QPJJXVBHSA-N -1 3 323.150 2.228 10 0 DEAEHM COc1n[n-]c(NC(=O)C=Cc2ccc(Br)cc2)n1 ZINC000129415377 196046913 /nfs/dbraw/zinc/04/69/13/196046913.db2.gz JKHUAGSUBNQEAT-QPJJXVBHSA-N -1 3 323.150 2.228 10 0 DEAEHM CCCNCc1ccc(S(=O)(=O)[N-]CC[C@H](C)SC)o1 ZINC000131611883 196184287 /nfs/dbraw/zinc/18/42/87/196184287.db2.gz AXOTXRGXGSSGEO-NSHDSACASA-N -1 3 320.480 2.199 10 0 DEAEHM Cc1ccc(-c2nnc(NC(=O)[C@H](C)C3CCOCC3)[n-]2)o1 ZINC000133158996 196317094 /nfs/dbraw/zinc/31/70/94/196317094.db2.gz SKOPOBMFZMJPNK-SNVBAGLBSA-N -1 3 304.350 2.374 10 0 DEAEHM Cc1ccc(-c2n[n-]c(NC(=O)[C@H](C)C3CCOCC3)n2)o1 ZINC000133158996 196317096 /nfs/dbraw/zinc/31/70/96/196317096.db2.gz SKOPOBMFZMJPNK-SNVBAGLBSA-N -1 3 304.350 2.374 10 0 DEAEHM Cc1ccc(-c2nc(NC(=O)[C@H](C)C3CCOCC3)n[n-]2)o1 ZINC000133158996 196317098 /nfs/dbraw/zinc/31/70/98/196317098.db2.gz SKOPOBMFZMJPNK-SNVBAGLBSA-N -1 3 304.350 2.374 10 0 DEAEHM CCN(CC(=O)N(C)C)Cc1ccc([O-])c(Br)c1 ZINC000133209970 196321407 /nfs/dbraw/zinc/32/14/07/196321407.db2.gz VCNUEGHREBLIII-UHFFFAOYSA-N -1 3 315.211 2.065 10 0 DEAEHM CCOC(=O)c1cc(NC(=O)CC=Cc2ccc(F)cc2)n[n-]1 ZINC000554480620 424879368 /nfs/dbraw/zinc/87/93/68/424879368.db2.gz HRJJZFCDLSPABJ-ARJAWSKDSA-N -1 3 317.320 2.768 10 0 DEAEHM CCOC(=O)c1cc(NC(=O)CC=Cc2ccc(F)cc2)[n-]n1 ZINC000554480620 424879370 /nfs/dbraw/zinc/87/93/70/424879370.db2.gz HRJJZFCDLSPABJ-ARJAWSKDSA-N -1 3 317.320 2.768 10 0 DEAEHM CC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])C[C@H](N2CCCCC2)C1 ZINC000536960799 424855240 /nfs/dbraw/zinc/85/52/40/424855240.db2.gz 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/nfs/dbraw/zinc/37/96/42/337379642.db2.gz RXXYWOWOXNGCBG-UHFFFAOYSA-N -1 3 308.750 2.026 10 0 DEAEHM Nc1[n-]c2c(ncnc2Cl)c1S(=O)(=O)c1ccccc1 ZINC000584639007 337379643 /nfs/dbraw/zinc/37/96/43/337379643.db2.gz RXXYWOWOXNGCBG-UHFFFAOYSA-N -1 3 308.750 2.026 10 0 DEAEHM CCCn1c(=O)[n-]nc1SCC(=O)Nc1cccc(C)c1 ZINC000006888257 521614212 /nfs/dbraw/zinc/61/42/12/521614212.db2.gz WGSQXWVPWDBZCN-UHFFFAOYSA-N -1 3 306.391 2.021 10 0 DEAEHM Cc1cccc(C)c1NC(=O)C[N-]S(=O)(=O)CCC(C)C ZINC000104732703 524281224 /nfs/dbraw/zinc/28/12/24/524281224.db2.gz AILLOMXTYMGIBB-UHFFFAOYSA-N -1 3 312.435 2.207 10 0 DEAEHM C/C=C/C[C@H](NC(=O)c1ccc([O-])c(OC)c1)C(=O)OCC ZINC000442804817 526295859 /nfs/dbraw/zinc/29/58/59/526295859.db2.gz WPTPACDHKJPGCC-FUEXJSSKSA-N -1 3 307.346 2.029 10 0 DEAEHM CC(C)N(C(=O)CN1[C@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21)C(C)C ZINC000262070259 534939357 /nfs/dbraw/zinc/93/93/57/534939357.db2.gz GBEQYLGTHYEBFF-ILXRZTDVSA-N -1 3 310.438 2.350 10 0 DEAEHM C[C@@H](CNC(=O)c1nnc2ccccc2c1[O-])c1ccncc1 ZINC000749467206 638653307 /nfs/dbraw/zinc/65/33/07/638653307.db2.gz GBQRXJJWNWDNCH-NSHDSACASA-N -1 3 308.341 2.264 10 0 DEAEHM CCOC(=O)[C@H](CC1CC1)[N-]S(=O)(=O)CCC(C)(C)C ZINC000751980878 639143240 /nfs/dbraw/zinc/14/32/40/639143240.db2.gz GLIUOVPBQSUASF-LBPRGKRZSA-N -1 3 305.440 2.074 10 0 DEAEHM O=C(Nc1cccc(CCCO)c1)c1cc2c(cc1[O-])OCO2 ZINC000436722209 643819554 /nfs/dbraw/zinc/81/95/54/643819554.db2.gz NMBWVIDEPOAACN-UHFFFAOYSA-N -1 3 315.325 2.298 10 0 DEAEHM Nc1nc(N2CCOCC2)[n-]c(=O)c1-c1c(F)cccc1Cl ZINC000757179353 645937013 /nfs/dbraw/zinc/93/70/13/645937013.db2.gz BEUAVPHZAQVNTN-UHFFFAOYSA-N -1 3 324.743 2.061 10 0 DEAEHM O=C(NCc1ccc(Cl)cn1)NN=c1ccc(Cl)n[n-]1 ZINC000181036962 648537783 /nfs/dbraw/zinc/53/77/83/648537783.db2.gz AVPSSCBUQRVLJL-UHFFFAOYSA-N -1 3 313.148 2.005 10 0 DEAEHM O=C(Nc1cccc2c1OCC[C@@H]2O)c1cccc2n[n-]nc21 ZINC000188850678 684365446 /nfs/dbraw/zinc/36/54/46/684365446.db2.gz CLCMTTJDDIWYKP-ZDUSSCGKSA-N -1 3 310.313 2.026 10 0 DEAEHM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][C@H]1C[C@H](C)C[C@H](C)C1 ZINC000246225196 685126160 /nfs/dbraw/zinc/12/61/60/685126160.db2.gz RIMHZAJIOMBGNP-JZYVYDRUSA-N -1 3 319.858 2.485 10 0 DEAEHM C[C@@H](CF)[N-]S(=O)(=O)c1ccc(F)cc1Br ZINC000702639802 1086448438 /nfs/dbraw/zinc/44/84/38/1086448438.db2.gz YODABIGODOYCER-LURJTMIESA-N -1 3 314.151 2.225 10 0 DEAEHM COc1nnc(NC(=O)c2cc(Cl)c(Cl)nc2C)[n-]1 ZINC000388340116 1141319372 /nfs/dbraw/zinc/31/93/72/1141319372.db2.gz WUHHXCPAIQZVEI-UHFFFAOYSA-N -1 3 302.121 2.076 10 0 DEAEHM COc1nc(NC(=O)c2cc(Cl)c(Cl)nc2C)n[n-]1 ZINC000388340116 1141319379 /nfs/dbraw/zinc/31/93/79/1141319379.db2.gz WUHHXCPAIQZVEI-UHFFFAOYSA-N -1 3 302.121 2.076 10 0 DEAEHM COc1n[n-]c(NC(=O)c2cc(Cl)c(Cl)nc2C)n1 ZINC000388340116 1141319391 /nfs/dbraw/zinc/31/93/91/1141319391.db2.gz WUHHXCPAIQZVEI-UHFFFAOYSA-N -1 3 302.121 2.076 10 0 DEAEHM C[C@H]1CCCC[C@H]1Oc1[n-]c(=NN)ncc1Br ZINC000087878057 185234117 /nfs/dbraw/zinc/23/41/17/185234117.db2.gz 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323.308 2.359 10 0 DEAEHM CCC[C@@H](NC(=O)c1cccc2nn[n-]c21)C(=O)OC(C)(C)C ZINC000119258852 355785173 /nfs/dbraw/zinc/78/51/73/355785173.db2.gz OHOYUOJARJPWRO-GFCCVEGCSA-N -1 3 318.377 2.198 10 0 DEAEHM CCC[C@@H](NC(=O)c1cccc2[n-]nnc21)C(=O)OC(C)(C)C ZINC000119258852 355785176 /nfs/dbraw/zinc/78/51/76/355785176.db2.gz OHOYUOJARJPWRO-GFCCVEGCSA-N -1 3 318.377 2.198 10 0 DEAEHM CCC[C@@H](NC(=O)c1cccc2n[n-]nc21)C(=O)OC(C)(C)C ZINC000119258852 355785178 /nfs/dbraw/zinc/78/51/78/355785178.db2.gz OHOYUOJARJPWRO-GFCCVEGCSA-N -1 3 318.377 2.198 10 0 DEAEHM COC(=O)c1cc(F)ccc1S(=O)(=O)[N-]C[C@@H](C)C(C)C ZINC000179476678 356026178 /nfs/dbraw/zinc/02/61/78/356026178.db2.gz ZAFNTPIBILEJOX-SNVBAGLBSA-N -1 3 317.382 2.183 10 0 DEAEHM C[C@H](N)c1csc([N-]S(=O)(=O)c2ccc(F)c(F)c2)n1 ZINC000080869801 192196715 /nfs/dbraw/zinc/19/67/15/192196715.db2.gz FUPKJYRTGLFRSF-LURJTMIESA-N -1 3 319.358 2.242 10 0 DEAEHM C[C@H]([N-]S(=O)(=O)c1c[nH]c(=O)c(Cl)c1)c1ccccc1 ZINC000081674466 192310939 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/nfs/dbraw/zinc/08/17/31/133081731.db2.gz VMSPCDRVRUARIY-CYBMUJFWSA-N -1 3 317.345 2.112 10 0 DEAEHM Cc1cc(S(=O)(=O)[N-]CCN2CCCC2)c(Cl)cc1F ZINC000191857988 145066251 /nfs/dbraw/zinc/06/62/51/145066251.db2.gz WOAFPKHBUXLMKN-UHFFFAOYSA-N -1 3 320.817 2.162 10 0 DEAEHM Cc1cccc(F)c1S(=O)(=O)[N-][C@@H]1CCC[C@H]2OCC[C@H]21 ZINC000248463824 145156220 /nfs/dbraw/zinc/15/62/20/145156220.db2.gz AZBMDLMFTGWDCM-IACUBPJLSA-N -1 3 313.394 2.370 10 0 DEAEHM O=C(Nc1ccccc1[O-])[C@H]1CSCN1C(=O)C1CCCC1 ZINC000127521437 401738437 /nfs/dbraw/zinc/73/84/37/401738437.db2.gz VQBVIFGMMIHMAH-CYBMUJFWSA-N -1 3 320.414 2.422 10 0 DEAEHM COc1cccc(C(=O)Nc2nnc(C(F)F)s2)c1[O-] ZINC000127025543 401716704 /nfs/dbraw/zinc/71/67/04/401716704.db2.gz GUBMYDGOYDTGAC-UHFFFAOYSA-N -1 3 301.274 2.442 10 0 DEAEHM Cc1cnn(Cc2cc(C(=O)Nc3cccc([O-])c3F)no2)c1 ZINC000128701360 401788814 /nfs/dbraw/zinc/78/88/14/401788814.db2.gz ZWPDITQQTFWCRT-UHFFFAOYSA-N -1 3 316.292 2.325 10 0 DEAEHM CCOCCN1CCN(C(=O)c2ccc(C)cc2[O-])C[C@H]1CC 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O=C(Nc1nnc(SCCO)[n-]1)[C@@H]1C[C@H]1C1CCCCC1 ZINC000155354963 402254068 /nfs/dbraw/zinc/25/40/68/402254068.db2.gz ZQDPJPGCPQRQKI-WDEREUQCSA-N -1 3 310.423 2.044 10 0 DEAEHM O=C(Nc1nc(SCCO)n[n-]1)[C@@H]1C[C@H]1C1CCCCC1 ZINC000155354963 402254072 /nfs/dbraw/zinc/25/40/72/402254072.db2.gz ZQDPJPGCPQRQKI-WDEREUQCSA-N -1 3 310.423 2.044 10 0 DEAEHM O=C(Nc1n[n-]c(SCCO)n1)[C@@H]1C[C@H]1C1CCCCC1 ZINC000155354963 402254073 /nfs/dbraw/zinc/25/40/73/402254073.db2.gz ZQDPJPGCPQRQKI-WDEREUQCSA-N -1 3 310.423 2.044 10 0 DEAEHM O=S(=O)([N-]C[C@@H]1Cc2ccccc2CO1)c1ccccc1F ZINC000219836883 402299742 /nfs/dbraw/zinc/29/97/42/402299742.db2.gz QLHXWZMUGRKDTE-AWEZNQCLSA-N -1 3 321.373 2.246 10 0 DEAEHM CC(C)C[C@@H](C)C(=O)N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000184859570 402305284 /nfs/dbraw/zinc/30/52/84/402305284.db2.gz DSMPBOOUIMAJMD-CQSZACIVSA-N -1 3 318.417 2.359 10 0 DEAEHM COC(=O)[C@@H]1CCCCN1C(=O)c1ccc2c(c1[O-])CCCC2 ZINC000185432856 402351638 /nfs/dbraw/zinc/35/16/38/402351638.db2.gz ARSHZUUAFXOBHF-HNNXBMFYSA-N -1 3 317.385 2.439 10 0 DEAEHM COc1nnc(NC(=O)c2cccc(OCC=C(C)C)c2)[n-]1 ZINC000179366841 402587489 /nfs/dbraw/zinc/58/74/89/402587489.db2.gz FHDJSMAZDSZVQJ-UHFFFAOYSA-N -1 3 302.334 2.411 10 0 DEAEHM COc1nc(NC(=O)c2cccc(OCC=C(C)C)c2)n[n-]1 ZINC000179366841 402587490 /nfs/dbraw/zinc/58/74/90/402587490.db2.gz FHDJSMAZDSZVQJ-UHFFFAOYSA-N -1 3 302.334 2.411 10 0 DEAEHM COc1n[n-]c(NC(=O)c2cccc(OCC=C(C)C)c2)n1 ZINC000179366841 402587492 /nfs/dbraw/zinc/58/74/92/402587492.db2.gz FHDJSMAZDSZVQJ-UHFFFAOYSA-N -1 3 302.334 2.411 10 0 DEAEHM Cc1cccc(S(=O)(=O)[N-]CCN2CCCC[C@@H]2C)c1F ZINC000181217809 402638108 /nfs/dbraw/zinc/63/81/08/402638108.db2.gz GASQUHIIXMTCMK-ZDUSSCGKSA-N -1 3 314.426 2.287 10 0 DEAEHM CSCCCC(=O)Nc1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000172506647 402659488 /nfs/dbraw/zinc/65/94/88/402659488.db2.gz DUHZNIXQRSCLHT-UHFFFAOYSA-N -1 3 320.411 2.279 10 0 DEAEHM C[C@@H]1CC[C@H](NC(=O)C(=O)[N-]c2cnns2)c2ccccc21 ZINC000192059900 402708480 /nfs/dbraw/zinc/70/84/80/402708480.db2.gz HVBONYYGMKCNPW-SKDRFNHKSA-N -1 3 316.386 2.231 10 0 DEAEHM Cn1ccnc1-c1cc(NC(=O)c2cccnc2Cl)n[n-]1 ZINC000182813962 402718645 /nfs/dbraw/zinc/71/86/45/402718645.db2.gz AHPXOSKFDBGMAD-UHFFFAOYSA-N -1 3 302.725 2.111 10 0 DEAEHM Cn1ccnc1-c1cc(NC(=O)c2cccnc2Cl)[n-]n1 ZINC000182813962 402718648 /nfs/dbraw/zinc/71/86/48/402718648.db2.gz AHPXOSKFDBGMAD-UHFFFAOYSA-N -1 3 302.725 2.111 10 0 DEAEHM COc1cc(Br)ccc1CN(C)CCC(=O)[O-] ZINC000263428395 402768384 /nfs/dbraw/zinc/76/83/84/402768384.db2.gz RGLVJOOOYGTGJE-UHFFFAOYSA-N -1 3 302.168 2.364 10 0 DEAEHM CN(C(=O)c1cncc([O-])c1)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000268688911 403106362 /nfs/dbraw/zinc/10/63/62/403106362.db2.gz IBZVXEJXJRLYJU-MRXNPFEDSA-N -1 3 311.385 2.134 10 0 DEAEHM O=S(=O)([N-]CCCc1nccs1)c1ccccc1F ZINC000290144281 404059587 /nfs/dbraw/zinc/05/95/87/404059587.db2.gz MYVKFWSNDNUCEY-UHFFFAOYSA-N -1 3 300.380 2.193 10 0 DEAEHM CC(=O)N(CC(=O)[O-])[C@@H]1CCCN(Cc2ccccc2F)CC1 ZINC000364004250 404282686 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/nfs/dbraw/zinc/74/96/41/625749641.db2.gz GBDBXWCJTJKTQS-UHFFFAOYSA-N -1 3 317.823 2.232 10 0 DEAEHM CC(C)[C@H]1OCC[C@@H]1C(=O)Nc1cc(C(=O)OC(C)(C)C)n[n-]1 ZINC000898095932 641029900 /nfs/dbraw/zinc/02/99/00/641029900.db2.gz JCKZIUFPRQMGKF-GXFFZTMASA-N -1 3 323.393 2.365 10 0 DEAEHM CC(C)[C@H]1OCC[C@@H]1C(=O)Nc1cc(C(=O)OC(C)(C)C)[n-]n1 ZINC000898095932 641029903 /nfs/dbraw/zinc/02/99/03/641029903.db2.gz JCKZIUFPRQMGKF-GXFFZTMASA-N -1 3 323.393 2.365 10 0 DEAEHM C[N-]S(=O)(=O)c1cc(C(=O)OC[C@@H]2CC=CCC2)c(C)o1 ZINC000119377293 684081003 /nfs/dbraw/zinc/08/10/03/684081003.db2.gz RZSCTTGOZPIFOT-LLVKDONJSA-N -1 3 313.375 2.009 10 0 DEAEHM CC1(C[N-]S(=O)(=O)C2=Cc3ccccc3CC2)OCCCO1 ZINC000192223910 684445068 /nfs/dbraw/zinc/44/50/68/684445068.db2.gz JOKRWEXUDKWKHV-UHFFFAOYSA-N -1 3 323.414 2.046 10 0 DEAEHM Cc1cccc(NC(=O)C(C#N)=C([O-])c2ccnc(C#N)c2)c1 ZINC000193530249 685042551 /nfs/dbraw/zinc/04/25/51/685042551.db2.gz QZTSFMRSINTNDU-OAHLLOKOSA-N -1 3 304.309 2.223 10 0 DEAEHM CC(C)(C)OC(=O)NC/C=C\CNC(=O)c1ccccc1[O-] ZINC000588434814 777177512 /nfs/dbraw/zinc/17/75/12/777177512.db2.gz ZUBUQOMDOSEGOI-SREVYHEPSA-N -1 3 306.362 2.203 10 0 DEAEHM O=S(=O)([N-]C1C[C@H]2CC[C@@H](C1)S2)c1cccnc1Cl ZINC000403624037 801956190 /nfs/dbraw/zinc/95/61/90/801956190.db2.gz QXOFMNJVUGXJLY-PBINXNQUSA-N -1 3 318.851 2.440 10 0 DEAEHM O=C(Cn1nnc2ccccc21)Nc1cc(Cl)ccc1[O-] ZINC000067145601 1079875656 /nfs/dbraw/zinc/87/56/56/1079875656.db2.gz BHBJIGYBFOMWGX-UHFFFAOYSA-N -1 3 302.721 2.429 10 0 DEAEHM Cn1cc(S(=O)(=O)[N-]c2c(Cl)cccc2Cl)c(N)n1 ZINC000088166653 185240781 /nfs/dbraw/zinc/24/07/81/185240781.db2.gz NJIGTOFNLCNNNY-UHFFFAOYSA-N -1 3 321.189 2.110 10 0 DEAEHM N[C@H](COc1ccc2ccccc2c1Br)C(=O)[O-] ZINC000088115687 185239922 /nfs/dbraw/zinc/23/99/22/185239922.db2.gz CVXLJFKVVQHGMV-SNVBAGLBSA-N -1 3 310.147 2.393 10 0 DEAEHM NN=c1s[n-]nc1COc1cc(F)cc(Br)c1 ZINC000088139183 185240462 /nfs/dbraw/zinc/24/04/62/185240462.db2.gz SXBIGWMONGTQHV-UHFFFAOYSA-N -1 3 319.159 2.304 10 0 DEAEHM CC[C@H](C(N)=S)S(=O)(=O)[N-]c1cnc2ccccc2c1 ZINC000088489468 185253951 /nfs/dbraw/zinc/25/39/51/185253951.db2.gz GVIGLNKUSSLCJI-GFCCVEGCSA-N -1 3 309.416 2.041 10 0 DEAEHM C[C@@H]1CCCCC[C@@H]1[N-]S(=O)(=O)c1c[nH]c(=O)c(Cl)c1 ZINC000088517086 185254566 /nfs/dbraw/zinc/25/45/66/185254566.db2.gz BIRWTWBVILBPLW-SKDRFNHKSA-N -1 3 318.826 2.275 10 0 DEAEHM C[N-]S(=O)(=O)c1ccc(CNC2C[C@@H](C)C[C@H](C)C2)o1 ZINC000088540908 185255911 /nfs/dbraw/zinc/25/59/11/185255911.db2.gz JZNVSBUZXPCGEP-QWRGUYRKSA-N -1 3 300.424 2.102 10 0 DEAEHM CC(C)C[C@H](C)[N-]S(=O)(=O)c1ccc(CNC(C)C)o1 ZINC000088542299 185256327 /nfs/dbraw/zinc/25/63/27/185256327.db2.gz SWZOCRUWJOQAMM-LBPRGKRZSA-N -1 3 302.440 2.491 10 0 DEAEHM CNCc1ccc(S(=O)(=O)[N-][C@@H](C)c2ccc(C)cc2)o1 ZINC000088543157 185256401 /nfs/dbraw/zinc/25/64/01/185256401.db2.gz LSQCCQLJDVZDFY-LBPRGKRZSA-N -1 3 308.403 2.347 10 0 DEAEHM Nc1cc(S(=O)(=O)[N-]C2CCC2)c(Br)cc1F ZINC000088628511 185260319 /nfs/dbraw/zinc/26/03/19/185260319.db2.gz SIJRZSJXHVJPRV-UHFFFAOYSA-N -1 3 323.187 2.001 10 0 DEAEHM CC1(C[N-]S(=O)(=O)c2cc(CO)ccc2F)CCCC1 ZINC000088901279 185270371 /nfs/dbraw/zinc/27/03/71/185270371.db2.gz RZOHBTAEAUYSPZ-UHFFFAOYSA-N -1 3 301.383 2.177 10 0 DEAEHM COC(=O)N=c1[n-]c2c(s1)CN(C(=O)NC(C)(C)C)CC2 ZINC000090496311 185299113 /nfs/dbraw/zinc/29/91/13/185299113.db2.gz AZDDLKHFCKDHNQ-UHFFFAOYSA-N -1 3 312.395 2.188 10 0 DEAEHM CN(CCCOc1ccc(Cl)cc1)[C@@H]1COC[C@@H]1C(=O)[O-] ZINC000090389357 185294074 /nfs/dbraw/zinc/29/40/74/185294074.db2.gz GSVIWIGVLLPICG-UONOGXRCSA-N -1 3 313.781 2.140 10 0 DEAEHM O=C([O-])c1ccccc1OC1CC(=O)N(c2ccccc2)C1=O ZINC000090649102 185308134 /nfs/dbraw/zinc/30/81/34/185308134.db2.gz DOAWQJALJQZTAW-CQSZACIVSA-N -1 3 311.293 2.096 10 0 DEAEHM Cc1noc(C)c1[C@@H](C)[N-]S(=O)(=O)c1cnc(Cl)s1 ZINC000092327085 185312470 /nfs/dbraw/zinc/31/24/70/185312470.db2.gz JUZULAGPJFOXKC-ZCFIWIBFSA-N -1 3 321.811 2.441 10 0 DEAEHM CN1CCN(c2cc3c(cc2Cl)C(=O)C(=O)[N-]3)CC1(C)C ZINC000092772680 185339818 /nfs/dbraw/zinc/33/98/18/185339818.db2.gz NXIRJQSTQBYUQD-UHFFFAOYSA-N -1 3 307.781 2.005 10 0 DEAEHM CCc1nnsc1-c1nc2cccc(S(C)(=O)=O)c2[n-]1 ZINC000138184054 186015072 /nfs/dbraw/zinc/01/50/72/186015072.db2.gz PHFBQRIMPQNPHO-UHFFFAOYSA-N -1 3 308.388 2.047 10 0 DEAEHM CCCC[C@H](C)[N-]S(=O)(=O)c1cc(CN)cc(F)c1F ZINC000138936286 186019711 /nfs/dbraw/zinc/01/97/11/186019711.db2.gz KSOJMZSVOWASGI-VIFPVBQESA-N -1 3 306.378 2.281 10 0 DEAEHM CN(CCNC(=O)Nc1cc(Cl)cc(C(=O)[O-])c1)C1CC1 ZINC000147491036 186040304 /nfs/dbraw/zinc/04/03/04/186040304.db2.gz NAVFRWBPNVSGNJ-UHFFFAOYSA-N -1 3 311.769 2.254 10 0 DEAEHM CCCn1cc(S(=O)(=O)[N-][C@@H]2CCCC(C)(C)C2)c(N)n1 ZINC000149246562 186048395 /nfs/dbraw/zinc/04/83/95/186048395.db2.gz NYYSNGLNBIZBPF-LLVKDONJSA-N -1 3 314.455 2.122 10 0 DEAEHM CSC[C@@H](C)CN1C(=O)[N-]C(=O)C2(CCCCCC2)C1=O ZINC000164326836 186155594 /nfs/dbraw/zinc/15/55/94/186155594.db2.gz RNHGAGTXGSMCQU-NSHDSACASA-N -1 3 312.435 2.405 10 0 DEAEHM COCCO[C@@H]1CCN(C(=O)c2ccc3c(c2[O-])CCCC3)C1 ZINC000187995670 186241077 /nfs/dbraw/zinc/24/10/77/186241077.db2.gz OMLONMPYEPYKGI-CQSZACIVSA-N -1 3 319.401 2.149 10 0 DEAEHM Cc1ccc(C(=O)Nc2ccc([C@H]3NC(=O)[N-]C3=O)cc2)cc1C ZINC000074793731 191361404 /nfs/dbraw/zinc/36/14/04/191361404.db2.gz NCCHUZIEUITYLY-OAHLLOKOSA-N -1 3 323.352 2.436 10 0 DEAEHM Cn1c(=O)oc2ccc(S(=O)(=O)[N-]c3ccccc3F)cc21 ZINC000074946122 191393468 /nfs/dbraw/zinc/39/34/68/191393468.db2.gz YNIPRRWQRCFRIX-UHFFFAOYSA-N -1 3 322.317 2.071 10 0 DEAEHM Cn1c2ccc(C(=O)[O-])cc2c2c1CCN(C1CCOCC1)C2 ZINC000168435156 355977468 /nfs/dbraw/zinc/97/74/68/355977468.db2.gz IVHSDYANQJWUGR-UHFFFAOYSA-N -1 3 314.385 2.414 10 0 DEAEHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1nc([C@@H](C)N)cs1 ZINC000080870250 192196610 /nfs/dbraw/zinc/19/66/10/192196610.db2.gz XBYNAHGOSOGDGU-MRVPVSSYSA-N -1 3 315.395 2.411 10 0 DEAEHM [O-]c1cnc(OC(F)(F)F)c(I)c1 ZINC000238670538 356305231 /nfs/dbraw/zinc/30/52/31/356305231.db2.gz ADIRQCMGCOXLEO-UHFFFAOYSA-N -1 3 304.993 2.290 10 0 DEAEHM O=C([O-])CC1CN(CCOc2ccc(Br)cc2)C1 ZINC000081744203 192319005 /nfs/dbraw/zinc/31/90/05/192319005.db2.gz BHIFISPXCQMIMH-UHFFFAOYSA-N -1 3 314.179 2.234 10 0 DEAEHM COC(=O)c1scc(C)c1S(=O)(=O)[N-]C1CC(C)(C)C1 ZINC000395297606 356715398 /nfs/dbraw/zinc/71/53/98/356715398.db2.gz OLUMMOXTHYFIIY-UHFFFAOYSA-N -1 3 317.432 2.310 10 0 DEAEHM CN(C)[C@@H]1CCCN(C(=O)c2ccc(/C=C/C(=O)[O-])s2)C1 ZINC000091428592 193055366 /nfs/dbraw/zinc/05/53/66/193055366.db2.gz XWPJGVAEUIDKDE-LXSSAFMLSA-N -1 3 308.403 2.012 10 0 DEAEHM CN[C@@H](C)c1cccc(S(=O)(=O)[N-]c2cccnc2C)c1 ZINC000091497432 193065056 /nfs/dbraw/zinc/06/50/56/193065056.db2.gz ITQPCJZCQGSEBC-NSHDSACASA-N -1 3 305.403 2.471 10 0 DEAEHM CC1(C)CCCC[C@H]1[N-]S(=O)(=O)c1ccc(CN)s1 ZINC000094330530 193359807 /nfs/dbraw/zinc/35/98/07/193359807.db2.gz IIIMHPZDRVCKIP-LLVKDONJSA-N -1 3 302.465 2.454 10 0 DEAEHM O=C1COc2cc(NCc3ccc([O-])cn3)c(Cl)cc2N1 ZINC000094209672 193349748 /nfs/dbraw/zinc/34/97/48/193349748.db2.gz HKVRWJMWLWRKNF-UHFFFAOYSA-N -1 3 305.721 2.384 10 0 DEAEHM CCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)c1 ZINC000019815239 182153182 /nfs/dbraw/zinc/15/31/82/182153182.db2.gz YTMQGRSDXLRZGK-UHFFFAOYSA-N -1 3 310.309 2.221 10 0 DEAEHM Cc1cc(C)cc(OCC(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)c1 ZINC000019815282 182153396 /nfs/dbraw/zinc/15/33/96/182153396.db2.gz GOBGIIQPLXWSKG-UHFFFAOYSA-N -1 3 324.336 2.205 10 0 DEAEHM COc1cccc(C(=O)NCCOc2ccc(Cl)cn2)c1[O-] ZINC000154229776 291584186 /nfs/dbraw/zinc/58/41/86/291584186.db2.gz KOPZRKBXGAIQRU-UHFFFAOYSA-N -1 3 322.748 2.258 10 0 DEAEHM C[C@H](NC(=O)c1cccc([O-])c1)C(=O)N1c2ccccc2C[C@H]1C ZINC000456587737 247292210 /nfs/dbraw/zinc/29/22/10/247292210.db2.gz NTPIUTKNNLIQCF-OLZOCXBDSA-N -1 3 324.380 2.488 10 0 DEAEHM COc1cccc2c(=O)c(C(=O)Nc3cccc(O)c3)c[n-]c12 ZINC000039962867 183025241 /nfs/dbraw/zinc/02/52/41/183025241.db2.gz FAMTYLPBQDGRKH-UHFFFAOYSA-N -1 3 310.309 2.495 10 0 DEAEHM Cc1n[nH]cc1S(=O)(=O)[N-][C@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000040830203 183139589 /nfs/dbraw/zinc/13/95/89/183139589.db2.gz MRPOQHQTIRKAMV-BDAKNGLRSA-N -1 3 311.329 2.118 10 0 DEAEHM CN(C)CCN[C@H](C(=O)[O-])c1cc(F)cc(C(F)(F)F)c1 ZINC000159305576 197343790 /nfs/dbraw/zinc/34/37/90/197343790.db2.gz TXNSINOXSJWUDB-NSHDSACASA-N -1 3 308.275 2.121 10 0 DEAEHM Nc1onc(-c2cn[n-]n2)c1-c1cccc(Br)c1 ZINC000159067658 197323179 /nfs/dbraw/zinc/32/31/79/197323179.db2.gz ARBZARYXFBDJHK-UHFFFAOYSA-N -1 3 306.123 2.471 10 0 DEAEHM COc1nnc(NC(=O)Cc2csc(-c3ccsc3)n2)[n-]1 ZINC000158867549 197307023 /nfs/dbraw/zinc/30/70/23/197307023.db2.gz REWHCBFDSXZTEN-UHFFFAOYSA-N -1 3 321.387 2.180 10 0 DEAEHM COc1nc(NC(=O)Cc2csc(-c3ccsc3)n2)n[n-]1 ZINC000158867549 197307024 /nfs/dbraw/zinc/30/70/24/197307024.db2.gz REWHCBFDSXZTEN-UHFFFAOYSA-N -1 3 321.387 2.180 10 0 DEAEHM COc1n[n-]c(NC(=O)Cc2csc(-c3ccsc3)n2)n1 ZINC000158867549 197307025 /nfs/dbraw/zinc/30/70/25/197307025.db2.gz REWHCBFDSXZTEN-UHFFFAOYSA-N -1 3 321.387 2.180 10 0 DEAEHM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(F)c(CN)c2)c1 ZINC000156939356 197151988 /nfs/dbraw/zinc/15/19/88/197151988.db2.gz HBYBAJMKGBXJIR-UHFFFAOYSA-N -1 3 309.366 2.097 10 0 DEAEHM CN(CCn1c(C(C)(C)C)cnc1SCC(=O)[O-])C1CC1 ZINC000156506937 197119153 /nfs/dbraw/zinc/11/91/53/197119153.db2.gz VBOVQQOCMGGTMT-UHFFFAOYSA-N -1 3 311.451 2.452 10 0 DEAEHM Cc1cc(F)cc2c(=O)c(C(=O)N[C@H](C)[C@@H]3CCCO3)c[n-]c12 ZINC000155363072 197048309 /nfs/dbraw/zinc/04/83/09/197048309.db2.gz XWHCGVJICLGCDN-YGRLFVJLSA-N -1 3 318.348 2.273 10 0 DEAEHM O=C(c1ccccc1[O-])N1CCC[C@H]1C(=O)N1CCCCCC1 ZINC000120537235 195185385 /nfs/dbraw/zinc/18/53/85/195185385.db2.gz MIAIGJCRSVOJJQ-HNNXBMFYSA-N -1 3 316.401 2.399 10 0 DEAEHM C[C@@H]1CCCN(C(=O)[C@@H]2CCCN2C(=O)c2ccccc2[O-])C1 ZINC000120541780 195186796 /nfs/dbraw/zinc/18/67/96/195186796.db2.gz WZNWIPUSDKEDKD-HIFRSBDPSA-N -1 3 316.401 2.255 10 0 DEAEHM COc1ccc(OCC(=O)[N-]C(=S)Nc2nccs2)cc1 ZINC000000511604 257211405 /nfs/dbraw/zinc/21/14/05/257211405.db2.gz RJGSVVRZRVHEOS-UHFFFAOYSA-N -1 3 323.399 2.044 10 0 DEAEHM Cc1ccc(F)c(S(=O)(=O)[N-]CCOCC2CCC2)c1 ZINC000562279264 291974087 /nfs/dbraw/zinc/97/40/87/291974087.db2.gz BKPNNYORXWQMSI-UHFFFAOYSA-N -1 3 301.383 2.229 10 0 DEAEHM COC(=O)c1scc(C)c1S(=O)(=O)[N-][C@H](C)CC1CC1 ZINC000189675782 145031968 /nfs/dbraw/zinc/03/19/68/145031968.db2.gz ZGIHZBJDOAVNLN-SECBINFHSA-N -1 3 317.432 2.310 10 0 DEAEHM O=C([N-]OC[C@H]1CCOC1)[C@H]1CCCCN1Cc1ccccc1 ZINC000248968948 145174609 /nfs/dbraw/zinc/17/46/09/145174609.db2.gz ROUUTBMQDZAZKQ-DLBZAZTESA-N -1 3 318.417 2.125 10 0 DEAEHM CCc1oc(CNC[C@@H](CC(C)C)C(=O)[O-])cc1C(=O)OC ZINC000263055899 145321769 /nfs/dbraw/zinc/32/17/69/145321769.db2.gz LRUVTJYBRQDUPO-LLVKDONJSA-N -1 3 311.378 2.465 10 0 DEAEHM CS[C@H](C)CCC(=O)Nc1ccc(Cc2nnn[n-]2)cc1 ZINC000358620472 147167602 /nfs/dbraw/zinc/16/76/02/147167602.db2.gz MDZKNNJEKYAJNC-SNVBAGLBSA-N -1 3 305.407 2.261 10 0 DEAEHM CS[C@H](C)CCC(=O)Nc1ccc(Cc2nn[n-]n2)cc1 ZINC000358620472 147167604 /nfs/dbraw/zinc/16/76/04/147167604.db2.gz MDZKNNJEKYAJNC-SNVBAGLBSA-N -1 3 305.407 2.261 10 0 DEAEHM O=C(NCc1ccc2cc[nH]c2n1)c1c[n-]c2ccccc2c1=O ZINC000359407109 147322824 /nfs/dbraw/zinc/32/28/24/147322824.db2.gz BPMBKRBNIUJHFV-UHFFFAOYSA-N -1 3 318.336 2.334 10 0 DEAEHM C[C@H]1CN(C(=O)c2csc(=O)[n-]2)C[C@@H](c2ccccc2)O1 ZINC000372120550 148172314 /nfs/dbraw/zinc/17/23/14/148172314.db2.gz ONXNCXHVZUHTOV-GWCFXTLKSA-N -1 3 304.371 2.451 10 0 DEAEHM O=C(NC[C@@H]1C[C@@H]1c1ccccc1)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000111647564 401719398 /nfs/dbraw/zinc/71/93/98/401719398.db2.gz DYPBLHLOMFRKMO-DZGCQCFKSA-N -1 3 320.348 2.104 10 0 DEAEHM COc1cc(C(=O)[C@@H](CO)c2ccc(O)c(OC)c2)ccc1[O-] ZINC000015211904 401816468 /nfs/dbraw/zinc/81/64/68/401816468.db2.gz QMYGRGKKZBRZKH-LBPRGKRZSA-N -1 3 318.325 2.074 10 0 biogenic DEAEHM CC(C)C(=O)C[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000086516016 401923818 /nfs/dbraw/zinc/92/38/18/401923818.db2.gz MDXLCXWHXJYXSG-UHFFFAOYSA-N -1 3 310.202 2.497 10 0 DEAEHM Cn1ccnc1-c1cc(NC(=O)CC[C@H]2CCCCO2)n[n-]1 ZINC000119530268 401956536 /nfs/dbraw/zinc/95/65/36/401956536.db2.gz FZCJOAWQSRNDQF-LLVKDONJSA-N -1 3 303.366 2.098 10 0 DEAEHM Cn1ccnc1-c1cc(NC(=O)CC[C@H]2CCCCO2)[n-]n1 ZINC000119530268 401956537 /nfs/dbraw/zinc/95/65/37/401956537.db2.gz FZCJOAWQSRNDQF-LLVKDONJSA-N -1 3 303.366 2.098 10 0 DEAEHM C[C@@H](Oc1cccc(CO)c1)C(=O)Nc1ccc([O-])cc1F ZINC000124397286 402178073 /nfs/dbraw/zinc/17/80/73/402178073.db2.gz QANDMIKPGOCRJC-SNVBAGLBSA-N -1 3 305.305 2.430 10 0 DEAEHM CN(C[C@@H]1CCC[C@H]1O)C(=O)c1ccc2c(c1[O-])OC(C)(C)C2 ZINC000154799932 402232820 /nfs/dbraw/zinc/23/28/20/402232820.db2.gz MBIGSODRLZLMSA-GXTWGEPZSA-N -1 3 319.401 2.339 10 0 DEAEHM CCC(CC)C[N-]S(=O)(=O)c1c(C)oc(C)c1C(=O)OC ZINC000124983976 402207373 /nfs/dbraw/zinc/20/73/73/402207373.db2.gz WUQYBBCQNXOXJW-UHFFFAOYSA-N -1 3 317.407 2.398 10 0 DEAEHM COC(=O)c1coc(C(=O)[N-]c2ncccc2OC(F)F)c1 ZINC000184819821 402301769 /nfs/dbraw/zinc/30/17/69/402301769.db2.gz IAXZQKZPZTWSPR-UHFFFAOYSA-N -1 3 312.228 2.315 10 0 DEAEHM CCOC(=O)CN(CC)C(=O)c1ccc2c(c1[O-])CCCC2 ZINC000186338669 402422546 /nfs/dbraw/zinc/42/25/46/402422546.db2.gz HACLTJNIRFQCIV-UHFFFAOYSA-N -1 3 305.374 2.296 10 0 DEAEHM Cc1cccc(C(=O)N2CCCN(c3ccccn3)CC2)c1[O-] ZINC000186510200 402437242 /nfs/dbraw/zinc/43/72/42/402437242.db2.gz ZYDUEOXQJFGEOG-UHFFFAOYSA-N -1 3 311.385 2.448 10 0 DEAEHM O=C(NCCOc1ccc(F)cc1F)c1cccc2nn[n-]c21 ZINC000187802353 402511387 /nfs/dbraw/zinc/51/13/87/402511387.db2.gz AAOXUUDXLZWSFM-UHFFFAOYSA-N -1 3 318.283 2.045 10 0 DEAEHM O=C(NCCOc1ccc(F)cc1F)c1cccc2[n-]nnc21 ZINC000187802353 402511389 /nfs/dbraw/zinc/51/13/89/402511389.db2.gz AAOXUUDXLZWSFM-UHFFFAOYSA-N -1 3 318.283 2.045 10 0 DEAEHM O=C(NCCOc1ccc(F)cc1F)c1cccc2n[n-]nc21 ZINC000187802353 402511391 /nfs/dbraw/zinc/51/13/91/402511391.db2.gz AAOXUUDXLZWSFM-UHFFFAOYSA-N -1 3 318.283 2.045 10 0 DEAEHM Oc1[n-]c(N2CCC[C@@H]2CCc2ccccc2)nc2nncc1-2 ZINC000170598840 402506508 /nfs/dbraw/zinc/50/65/08/402506508.db2.gz YBWYPDWHWJEHIR-CYBMUJFWSA-N -1 3 309.373 2.248 10 0 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CN(C)c1ncn(-c2cccc(NC(=O)c3cccc([O-])c3)c2)n1 ZINC000442764054 529816513 /nfs/dbraw/zinc/81/65/13/529816513.db2.gz DWZDYQCLMUUGFP-UHFFFAOYSA-N -1 3 323.356 2.291 10 0 DEAEHM O=C(NC[C@@H]1CCC[C@@H]1O)c1cc([O-])cc(Br)c1 ZINC000625870073 365938027 /nfs/dbraw/zinc/93/80/27/365938027.db2.gz CLTBVRIYEURTIA-UFBFGSQYSA-N -1 3 314.179 2.046 10 0 DEAEHM O=C([O-])[C@@H]1CSC[C@H](c2cccc(Br)c2)N1 ZINC000083533770 192371838 /nfs/dbraw/zinc/37/18/38/192371838.db2.gz TVSZJNKAVGGZSJ-ZJUUUORDSA-N -1 3 302.193 2.280 10 0 DEAEHM COC(=O)c1c(C)oc(C)c1S(=O)(=O)[N-]C1CCCCC1 ZINC000083927176 192390240 /nfs/dbraw/zinc/39/02/40/192390240.db2.gz GOIHSRYKLFUJEH-UHFFFAOYSA-N -1 3 315.391 2.294 10 0 DEAEHM CCCC[C@@H](C)[N-]S(=O)(=O)c1cc(CN)cc(F)c1F ZINC000138936166 186019624 /nfs/dbraw/zinc/01/96/24/186019624.db2.gz KSOJMZSVOWASGI-SECBINFHSA-N -1 3 306.378 2.281 10 0 DEAEHM NN=c1ncc(F)c(OCc2ccccc2Br)[n-]1 ZINC000147826170 186041855 /nfs/dbraw/zinc/04/18/55/186041855.db2.gz PSZDRIMJMMFYMH-UHFFFAOYSA-N -1 3 313.130 2.243 10 0 DEAEHM NN=c1nc(OCc2ccccc2Br)c(F)c[n-]1 ZINC000147826170 186041857 /nfs/dbraw/zinc/04/18/57/186041857.db2.gz PSZDRIMJMMFYMH-UHFFFAOYSA-N -1 3 313.130 2.243 10 0 DEAEHM CC1(C)CCC[C@H]([N-]S(=O)(=O)c2ccc(CN)s2)C1 ZINC000150071980 186053996 /nfs/dbraw/zinc/05/39/96/186053996.db2.gz ZRVWLVMTUGVSFA-JTQLQIEISA-N -1 3 302.465 2.454 10 0 DEAEHM Cc1ccc(-c2c([O-])[nH]c(=O)n(-c3ccsc3)c2=O)cc1 ZINC000164474034 186159392 /nfs/dbraw/zinc/15/93/92/186159392.db2.gz AXDQXFOZASSZMC-GFCCVEGCSA-N -1 3 300.339 2.423 10 0 DEAEHM Cc1ccccc1-c1c([O-])[nH]c(=O)n(-c2ccsc2)c1=O ZINC000164471431 186159487 /nfs/dbraw/zinc/15/94/87/186159487.db2.gz DHUWQBRVWMWUAE-UHFFFAOYSA-N -1 3 300.339 2.268 10 0 DEAEHM CCC1(CC)CN(C(=O)c2cccc(C)c2[O-])CC[S@@]1=O ZINC000183848248 186224007 /nfs/dbraw/zinc/22/40/07/186224007.db2.gz RYISJRCHRHQNMJ-NRFANRHFSA-N -1 3 309.431 2.464 10 0 DEAEHM O=c1cc(CN2C[C@H]3CCC[C@@H](C2)C3O)c2ccc([O-])cc2o1 ZINC000172046810 198030057 /nfs/dbraw/zinc/03/00/57/198030057.db2.gz 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186041761 /nfs/dbraw/zinc/04/17/61/186041761.db2.gz UWLMYGDFMYOFMH-UHFFFAOYSA-N -1 3 313.130 2.243 10 0 DEAEHM CCNCc1ccc(S(=O)(=O)[N-]CCCCC(C)C)o1 ZINC000147896066 186042700 /nfs/dbraw/zinc/04/27/00/186042700.db2.gz SSBIKUHFMVHSQD-UHFFFAOYSA-N -1 3 302.440 2.494 10 0 DEAEHM O=S(=O)([N-]CC(F)F)c1cc(CNC2CC2)ccc1Cl ZINC000148188372 186043542 /nfs/dbraw/zinc/04/35/42/186043542.db2.gz YIJKOWYBEOIHAA-UHFFFAOYSA-N -1 3 324.780 2.135 10 0 DEAEHM NCc1c(F)cccc1[N-]S(=O)(=O)CCc1ccccc1 ZINC000149267118 186048615 /nfs/dbraw/zinc/04/86/15/186048615.db2.gz NYRZZYGXEWBCJR-UHFFFAOYSA-N -1 3 308.378 2.269 10 0 DEAEHM Cc1nc(S(=O)(=O)C[C@H]2CCOC2)[n-]c1Cc1ccccc1 ZINC000172281352 198069929 /nfs/dbraw/zinc/06/99/29/198069929.db2.gz OSFSJBYPYASHGE-AWEZNQCLSA-N -1 3 320.414 2.119 10 0 DEAEHM Cc1[n-]c(S(=O)(=O)C[C@H]2CCOC2)nc1Cc1ccccc1 ZINC000172281352 198069930 /nfs/dbraw/zinc/06/99/30/198069930.db2.gz OSFSJBYPYASHGE-AWEZNQCLSA-N -1 3 320.414 2.119 10 0 DEAEHM COC(=O)c1c(C)nc(C)c2c1ccn(-c1ccccc1[O-])c2=O 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O=S(=O)([N-]CCOCC1CCC1)c1cc(F)c(F)c(F)c1 ZINC000558650640 291898597 /nfs/dbraw/zinc/89/85/97/291898597.db2.gz GMEFUHKQNNEYRI-UHFFFAOYSA-N -1 3 323.336 2.199 10 0 DEAEHM Cc1cc(S(=O)(=O)[N-][C@@H](C)[C@H](C)CO)c(Cl)cc1F ZINC000120463654 195171049 /nfs/dbraw/zinc/17/10/49/195171049.db2.gz ZTMZQQBZWBSBMV-BDAKNGLRSA-N -1 3 309.790 2.083 10 0 DEAEHM C[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1Cl)[C@H](C)CO ZINC000120549998 195189316 /nfs/dbraw/zinc/18/93/16/195189316.db2.gz ARWBAHONVQYOLY-HTQZYQBOSA-N -1 3 312.218 2.289 10 0 DEAEHM CC1(C)C[C@@H]1[N-]S(=O)(=O)c1cc(F)c(Cl)c(CO)c1 ZINC000122022154 195391833 /nfs/dbraw/zinc/39/18/33/195391833.db2.gz SDWKIQHZBFDPPX-JTQLQIEISA-N -1 3 307.774 2.048 10 0 DEAEHM COc1ccc([N-]S(=O)(=O)N2CCC[C@H]2C)c2ncccc12 ZINC000546728992 285525312 /nfs/dbraw/zinc/52/53/12/285525312.db2.gz JHAFGPYCCAZCFS-LLVKDONJSA-N -1 3 321.402 2.384 10 0 DEAEHM Cc1ncc(S(=O)(=O)[N-]C[C@](C)(O)C2CCCCC2)s1 ZINC000360124420 133163737 /nfs/dbraw/zinc/16/37/37/133163737.db2.gz TYKDYDMCUQDLBQ-ZDUSSCGKSA-N -1 3 318.464 2.061 10 0 DEAEHM O=C(NCC1CCN(c2ccccc2)CC1)c1csc(=O)[n-]1 ZINC000377400171 133328670 /nfs/dbraw/zinc/32/86/70/133328670.db2.gz PYSMBUGFQKFLIG-UHFFFAOYSA-N -1 3 317.414 2.495 10 0 DEAEHM CCCCc1nc(C(=O)OCC)c(NC(=O)[C@H]2CC[C@@H](C)O2)[n-]1 ZINC000191963446 145067953 /nfs/dbraw/zinc/06/79/53/145067953.db2.gz SXXKIYHDZJTWHV-GHMZBOCLSA-N -1 3 323.393 2.435 10 0 DEAEHM CCCCc1nc(NC(=O)[C@H]2CC[C@@H](C)O2)c(C(=O)OCC)[n-]1 ZINC000191963446 145067955 /nfs/dbraw/zinc/06/79/55/145067955.db2.gz SXXKIYHDZJTWHV-GHMZBOCLSA-N -1 3 323.393 2.435 10 0 DEAEHM C[C@H]1CCCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000193324257 145085133 /nfs/dbraw/zinc/08/51/33/145085133.db2.gz VRRGUAACPLWMEA-ZFWWWQNUSA-N -1 3 316.401 2.398 10 0 DEAEHM Cc1cc(=O)[n-]c([C@H](C)N2CC[C@@H](Oc3cccnc3)C2)n1 ZINC000248751244 145166030 /nfs/dbraw/zinc/16/60/30/145166030.db2.gz ONXWPLUHJYDTBG-GXTWGEPZSA-N -1 3 300.362 2.100 10 0 DEAEHM CS[C@@H](C)CCC(=O)Nc1ccc(Cc2nnn[n-]2)cc1 ZINC000358620471 147167917 /nfs/dbraw/zinc/16/79/17/147167917.db2.gz MDZKNNJEKYAJNC-JTQLQIEISA-N -1 3 305.407 2.261 10 0 DEAEHM CS[C@@H](C)CCC(=O)Nc1ccc(Cc2nn[n-]n2)cc1 ZINC000358620471 147167918 /nfs/dbraw/zinc/16/79/18/147167918.db2.gz MDZKNNJEKYAJNC-JTQLQIEISA-N -1 3 305.407 2.261 10 0 DEAEHM O=C(c1cccc([O-])c1)N1CCCN(c2ncccc2F)CC1 ZINC000375539788 148384291 /nfs/dbraw/zinc/38/42/91/148384291.db2.gz BKVUZAQEKUXYNM-UHFFFAOYSA-N -1 3 315.348 2.279 10 0 DEAEHM COc1cc([C@H](N)C(=O)[O-])cc(Br)c1OC(C)C ZINC000004227619 401726130 /nfs/dbraw/zinc/72/61/30/401726130.db2.gz ZWBOYEQOCCSJAN-JTQLQIEISA-N -1 3 318.167 2.329 10 0 DEAEHM CCCN(C)C(=O)C(=O)[N-]c1scc(C)c1C(=O)OCC ZINC000076271288 401788486 /nfs/dbraw/zinc/78/84/86/401788486.db2.gz JLOJYTDPNRSOGA-UHFFFAOYSA-N -1 3 312.391 2.040 10 0 DEAEHM COC(=O)CCCC[N-]S(=O)(=O)c1cc(F)ccc1Cl ZINC000078489450 401853460 /nfs/dbraw/zinc/85/34/60/401853460.db2.gz HEVACSFKRGBQSG-UHFFFAOYSA-N -1 3 323.773 2.101 10 0 DEAEHM CCOCCN1CCN(C(=O)c2cccc(C)c2[O-])C[C@@H]1CC ZINC000116977459 401865941 /nfs/dbraw/zinc/86/59/41/401865941.db2.gz SWZMIDYFWZTDRG-HNNXBMFYSA-N -1 3 320.433 2.274 10 0 DEAEHM CCc1cc(=O)[n-]c(CN2CC[C@H](CNc3ccccn3)C2)n1 ZINC000119534550 401957382 /nfs/dbraw/zinc/95/73/82/401957382.db2.gz IPEDMSAYLWVAPU-CYBMUJFWSA-N -1 3 313.405 2.074 10 0 DEAEHM Cn1ccnc1-c1cc(NC(=O)CCc2ccsc2)n[n-]1 ZINC000119588948 401960605 /nfs/dbraw/zinc/96/06/05/401960605.db2.gz LPTRXVWIXJBBEU-UHFFFAOYSA-N -1 3 301.375 2.443 10 0 DEAEHM Cn1ccnc1-c1cc(NC(=O)CCc2ccsc2)[n-]n1 ZINC000119588948 401960609 /nfs/dbraw/zinc/96/06/09/401960609.db2.gz LPTRXVWIXJBBEU-UHFFFAOYSA-N -1 3 301.375 2.443 10 0 DEAEHM CS[C@@H]1CCCCN(C(=O)c2cnc3c(cnn3C)c2[O-])C1 ZINC000119398639 401947490 /nfs/dbraw/zinc/94/74/90/401947490.db2.gz MQVCYRUDIPLWEH-SNVBAGLBSA-N -1 3 320.418 2.032 10 0 DEAEHM Cc1ccc([O-])c(C(=O)N[C@H](C)c2nnc3n2CCCC3)c1 ZINC000150962402 402006880 /nfs/dbraw/zinc/00/68/80/402006880.db2.gz UZHKTKIIDWQZGL-LLVKDONJSA-N -1 3 300.362 2.119 10 0 DEAEHM Cc1ccc([O-])c(CNC(C)(C)CNC(=O)OC(C)(C)C)n1 ZINC000221379864 402303924 /nfs/dbraw/zinc/30/39/24/402303924.db2.gz UDULWAKDVUHNEH-UHFFFAOYSA-N -1 3 309.410 2.489 10 0 DEAEHM CC(C)C[C@@H](C)C(=O)Nc1ccc(C[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000184930604 402310212 /nfs/dbraw/zinc/31/02/12/402310212.db2.gz QFXWXRLWQDDJBK-RISCZKNCSA-N -1 3 317.389 2.058 10 0 DEAEHM C[C@H](NC(=O)c1cccc([O-])c1)c1ccc(-n2cncn2)cc1 ZINC000177182164 402379213 /nfs/dbraw/zinc/37/92/13/402379213.db2.gz QIWPAQDKJDAAOI-LBPRGKRZSA-N -1 3 308.341 2.464 10 0 DEAEHM O=C(Nc1cccc(-c2ncon2)c1)c1ccc2n[n-]nc2c1 ZINC000170632543 402509140 /nfs/dbraw/zinc/50/91/40/402509140.db2.gz QTLDCNNWNZCMSZ-UHFFFAOYSA-N -1 3 306.285 2.260 10 0 DEAEHM COC(C)(C)C(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000170965009 402545437 /nfs/dbraw/zinc/54/54/37/402545437.db2.gz PZGUFPKTMKPHHJ-UHFFFAOYSA-N -1 3 301.346 2.109 10 0 DEAEHM O=C(N[C@@H]1CCN(C(=O)C2CCCCC2)C1)c1cccc([O-])c1 ZINC000182614321 402704065 /nfs/dbraw/zinc/70/40/65/402704065.db2.gz 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148290867 /nfs/dbraw/zinc/29/08/67/148290867.db2.gz HLYANYRWDKYQDY-GJBLVYBDSA-N -1 3 314.345 2.246 10 0 DEAEHM Cc1ccc([C@@H](CN2CCCC2)N2C[C@H](C(=O)[O-])CC2=O)cc1 ZINC000011850239 401777581 /nfs/dbraw/zinc/77/75/81/401777581.db2.gz GXSRZLSSTBJDOE-HZPDHXFCSA-N -1 3 316.401 2.065 10 0 DEAEHM CCN(CC)C[C@H](c1ccc(C)cc1)N1C[C@@H](C(=O)[O-])CC1=O ZINC000011850233 401777630 /nfs/dbraw/zinc/77/76/30/401777630.db2.gz MYOZZCIZZVZVND-JKSUJKDBSA-N -1 3 318.417 2.311 10 0 DEAEHM CCc1cc(=O)[n-]c(CN[C@H]2CCCC[C@H]2n2cccn2)n1 ZINC000128593224 401784348 /nfs/dbraw/zinc/78/43/48/401784348.db2.gz GQPSTZVZUXEMHK-UONOGXRCSA-N -1 3 301.394 2.215 10 0 DEAEHM O=C(N[C@@H]1CCCN(c2ccccc2)C1=O)c1ccccc1[O-] ZINC000114312215 401795985 /nfs/dbraw/zinc/79/59/85/401795985.db2.gz SMLHSDHEDFIHLY-OAHLLOKOSA-N -1 3 310.353 2.318 10 0 DEAEHM COc1cccc(C(=O)NCCN(C)c2ccccc2)c1[O-] ZINC000078228876 401843741 /nfs/dbraw/zinc/84/37/41/401843741.db2.gz ZKKHARLSIFIBSC-UHFFFAOYSA-N -1 3 300.358 2.267 10 0 DEAEHM CCOCCC1(C(=O)Nc2cc(-c3nccn3C)[n-]n2)CCC1 ZINC000119604466 401961554 /nfs/dbraw/zinc/96/15/54/401961554.db2.gz HIVDXBIHEBJTJP-UHFFFAOYSA-N -1 3 317.393 2.346 10 0 DEAEHM CCOCCC1(C(=O)Nc2cc(-c3nccn3C)n[n-]2)CCC1 ZINC000119604466 401961555 /nfs/dbraw/zinc/96/15/55/401961555.db2.gz HIVDXBIHEBJTJP-UHFFFAOYSA-N -1 3 317.393 2.346 10 0 DEAEHM Cc1cccc(C(=O)N[C@@H]2CCc3nc(C(C)C)nn3C2)c1[O-] ZINC000137125192 401979323 /nfs/dbraw/zinc/97/93/23/401979323.db2.gz SEXNSKAHTMCVJN-GFCCVEGCSA-N -1 3 314.389 2.160 10 0 DEAEHM CCc1cc(=O)[n-]c(CN2CCO[C@H](c3cccc(O)c3)C2)n1 ZINC000121606447 402046003 /nfs/dbraw/zinc/04/60/03/402046003.db2.gz WZZIVQGYLIDRBQ-HNNXBMFYSA-N -1 3 315.373 2.024 10 0 DEAEHM O=C(Cn1c(=O)[nH]c2ccccc21)Nc1ccc(Cl)cc1[O-] ZINC000153527216 402151405 /nfs/dbraw/zinc/15/14/05/402151405.db2.gz LBJGILTZYYSOKS-UHFFFAOYSA-N -1 3 317.732 2.327 10 0 DEAEHM CCCCCN(CCCCC)C(=O)C1CC2(C1)NC(=O)[N-]C2=O ZINC000155425595 402256666 /nfs/dbraw/zinc/25/66/66/402256666.db2.gz NRJLIPFCXIKSAY-UHFFFAOYSA-N -1 3 323.437 2.184 10 0 DEAEHM CC(C)C[C@H](C)C(=O)NCCCNC(=O)c1cccc([O-])c1 ZINC000184880976 402306410 /nfs/dbraw/zinc/30/64/10/402306410.db2.gz JERODOSREXYADN-ZDUSSCGKSA-N -1 3 306.406 2.311 10 0 DEAEHM CCN(CCC(=O)OC)C(=O)c1ccc2c(c1[O-])CCCC2 ZINC000185411109 402350598 /nfs/dbraw/zinc/35/05/98/402350598.db2.gz BUHUXTUNEDYFBP-UHFFFAOYSA-N -1 3 305.374 2.296 10 0 DEAEHM Cc1ccc(S(=O)(=O)[N-][C@H]2COc3ccccc32)c(Cl)n1 ZINC000185476251 402355168 /nfs/dbraw/zinc/35/51/68/402355168.db2.gz DEKRZMNXDGTTPK-NSHDSACASA-N -1 3 324.789 2.455 10 0 DEAEHM O=C1NCC[C@@H]1Sc1n[n-]c(COc2ccc(Cl)cc2)n1 ZINC000179085997 402571565 /nfs/dbraw/zinc/57/15/65/402571565.db2.gz IRDPXJMICKYLHA-JTQLQIEISA-N -1 3 324.793 2.018 10 0 DEAEHM CC(=O)N1CCN(C(=O)Cc2ccc([O-])cc2Cl)C(C)(C)C1 ZINC000180873732 402628955 /nfs/dbraw/zinc/62/89/55/402628955.db2.gz BZTJVBOYOGQDLB-UHFFFAOYSA-N -1 3 324.808 2.057 10 0 DEAEHM C[C@H]1C[C@@H](N(C)C(=O)c2cc(F)c(F)c([O-])c2F)CCN1C ZINC000182846720 402721493 /nfs/dbraw/zinc/72/14/93/402721493.db2.gz JFDCEYRXHKZXPI-IUCAKERBSA-N -1 3 316.323 2.364 10 0 DEAEHM CCn1cc([C@@H]2CN(C(=O)c3cccc(C)c3[O-])CCO2)cn1 ZINC000191797078 402693114 /nfs/dbraw/zinc/69/31/14/402693114.db2.gz WVZSDTIWGWCPPV-HNNXBMFYSA-N -1 3 315.373 2.131 10 0 DEAEHM CCCCc1nc(C(=O)OCC)c(NC(=O)[C@H](C)COC)[n-]1 ZINC000191963651 402701344 /nfs/dbraw/zinc/70/13/44/402701344.db2.gz AJBUNMLZWDJFGP-SNVBAGLBSA-N -1 3 311.382 2.150 10 0 DEAEHM CCCCc1nc(NC(=O)[C@H](C)COC)c(C(=O)OCC)[n-]1 ZINC000191963651 402701347 /nfs/dbraw/zinc/70/13/47/402701347.db2.gz AJBUNMLZWDJFGP-SNVBAGLBSA-N -1 3 311.382 2.150 10 0 DEAEHM Cc1cccc([O-])c1NC(=O)c1cnc2c(C)cccn2c1=O ZINC000183061399 402736200 /nfs/dbraw/zinc/73/62/00/402736200.db2.gz DARGMCFKQFAIQQ-UHFFFAOYSA-N -1 3 309.325 2.269 10 0 DEAEHM Cc1cc(=O)[n-]c([C@H](C)N2CC[C@H](C(=O)OC(C)(C)C)C2)n1 ZINC000192614606 402740568 /nfs/dbraw/zinc/74/05/68/402740568.db2.gz LDFQJVFFYFPGNF-RYUDHWBXSA-N -1 3 307.394 2.215 10 0 DEAEHM CCCCCS(=O)(=O)[N-]c1ccc(-c2ncn(C)n2)cc1 ZINC000194659924 402808857 /nfs/dbraw/zinc/80/88/57/402808857.db2.gz IQTGSNIQQBBYHQ-UHFFFAOYSA-N -1 3 308.407 2.414 10 0 DEAEHM COc1cccc(C(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCCC3)c1[O-] ZINC000119757865 286445056 /nfs/dbraw/zinc/44/50/56/286445056.db2.gz BWHZDELMJHERQR-WQVCFCJDSA-N -1 3 317.385 2.478 10 0 DEAEHM C/C=C/C[C@@H]([N-]S(=O)(=O)c1cc(C)cs1)C(=O)OCC ZINC000451394703 404978590 /nfs/dbraw/zinc/97/85/90/404978590.db2.gz TVPOGVGELMTBEU-DUMNWFOQSA-N -1 3 317.432 2.233 10 0 DEAEHM O=C(c1cccc([O-])c1)N1CCC(N2CCCCC2=O)CC1 ZINC000378566355 405001386 /nfs/dbraw/zinc/00/13/86/405001386.db2.gz RNXGAWIYUGDHDK-UHFFFAOYSA-N -1 3 302.374 2.009 10 0 DEAEHM C[C@H]1CN(C)CCN1Cc1nc2c3ccccc3oc2c(=O)[n-]1 ZINC000408113486 405115041 /nfs/dbraw/zinc/11/50/41/405115041.db2.gz WLORUZIJRXQNLO-NSHDSACASA-N -1 3 312.373 2.218 10 0 DEAEHM Cc1c([O-])ccc2c(CN3CCOCC[C@H]3C)cc(=O)oc12 ZINC000367655471 405116003 /nfs/dbraw/zinc/11/60/03/405116003.db2.gz DBAFJWJAYNJXLW-LLVKDONJSA-N -1 3 303.358 2.418 10 0 DEAEHM CCc1ccc(C(=O)NCCCc2nnc3ccccn32)c([O-])c1 ZINC000436823923 405145333 /nfs/dbraw/zinc/14/53/33/405145333.db2.gz DQGIZFXAVQZAAV-UHFFFAOYSA-N -1 3 324.384 2.360 10 0 DEAEHM COc1cc(C(=O)N2C[C@@H]3CCCN3C[C@H]2C)cc(Cl)c1[O-] ZINC000408229212 405146886 /nfs/dbraw/zinc/14/68/86/405146886.db2.gz OBQDHBJHGKSCSL-PWSUYJOCSA-N -1 3 324.808 2.363 10 0 DEAEHM Cc1nc([C@H]2CCCCN2C(=O)c2c([O-])cccc2F)n[nH]1 ZINC000408409725 405199594 /nfs/dbraw/zinc/19/95/94/405199594.db2.gz BZZXIDSVDSJIAQ-LLVKDONJSA-N -1 3 304.325 2.325 10 0 DEAEHM Cc1cc(S(=O)(=O)[N-]CCOCC2CCC2)c(F)cc1F ZINC000568578293 292349662 /nfs/dbraw/zinc/34/96/62/292349662.db2.gz LWJJOQMCPBEGIG-UHFFFAOYSA-N -1 3 319.373 2.368 10 0 DEAEHM O=c1cc(CN2CCN(c3ccccc3)CC2)nc(C2CC2)[n-]1 ZINC000459306367 405843062 /nfs/dbraw/zinc/84/30/62/405843062.db2.gz WHOBXDWNFWBUDY-UHFFFAOYSA-N -1 3 310.401 2.382 10 0 DEAEHM O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1nc[n-]n1 ZINC000542834002 406302780 /nfs/dbraw/zinc/30/27/80/406302780.db2.gz TVQFDPPZDQAHTB-UHFFFAOYSA-N -1 3 323.360 2.042 10 0 DEAEHM Nc1ccc(OC(F)F)c([O-])c1I ZINC000575720520 406823609 /nfs/dbraw/zinc/82/36/09/406823609.db2.gz ABUFQBIVRMOOLG-UHFFFAOYSA-N -1 3 301.030 2.180 10 0 DEAEHM Nc1cc([O-])c(I)c(Br)c1 ZINC000575722842 406823977 /nfs/dbraw/zinc/82/39/77/406823977.db2.gz NLBKZHWPNTUOQD-UHFFFAOYSA-N -1 3 313.920 2.342 10 0 DEAEHM CSCC[C@H](C)[N-]S(=O)(=O)c1cc(N)cc(C)c1F ZINC000129113590 196019721 /nfs/dbraw/zinc/01/97/21/196019721.db2.gz JIFFLIVFLSRHJN-VIFPVBQESA-N -1 3 306.428 2.136 10 0 DEAEHM C[C@H]([N-]S(=O)(=O)c1cccc(Br)c1)C(F)F ZINC000390282834 424916786 /nfs/dbraw/zinc/91/67/86/424916786.db2.gz XYAJWGPGJJCJAD-LURJTMIESA-N -1 3 314.151 2.381 10 0 DEAEHM C[C@H]1C[C@H](Nc2ncncc2C(=O)[O-])CN1Cc1ccccc1 ZINC000398005208 424922772 /nfs/dbraw/zinc/92/27/72/424922772.db2.gz GONXKZIJMFMJTN-JSGCOSHPSA-N -1 3 312.373 2.250 10 0 DEAEHM CC(C)CCNC(=O)[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000044880955 278768271 /nfs/dbraw/zinc/76/82/71/278768271.db2.gz KQHYGUHPOIFKIG-CQSZACIVSA-N -1 3 304.390 2.159 10 0 DEAEHM CC(C)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CC(=O)[O-] ZINC000095758011 279215657 /nfs/dbraw/zinc/21/56/57/279215657.db2.gz CFZQHYQZYFLIOF-LBPRGKRZSA-N -1 3 300.399 2.038 10 0 DEAEHM Cc1[nH]c(=O)[n-]c(=O)c1NC(=O)C/C=C/c1ccc(F)cc1 ZINC000131150791 281957319 /nfs/dbraw/zinc/95/73/19/281957319.db2.gz YHDICFCQFDSDPY-NSCUHMNNSA-N -1 3 303.293 2.377 10 0 DEAEHM COc1ccc([O-])c(C(=O)N[C@H](C)Cc2c(C)nn(C)c2C)c1 ZINC000173458660 325735387 /nfs/dbraw/zinc/73/53/87/325735387.db2.gz LRVCEIMBQNQLEM-SNVBAGLBSA-N -1 3 317.389 2.112 10 0 DEAEHM CC(=O)NCc1ccc(C(=O)Nc2cc(F)ccc2[O-])s1 ZINC000178327179 341951882 /nfs/dbraw/zinc/95/18/82/341951882.db2.gz QYTRIYWJYJKIIF-UHFFFAOYSA-N -1 3 308.334 2.481 10 0 DEAEHM CC(C)[C@H](C(=O)N[C@H](CCC(=O)[O-])Cc1ccccc1)N(C)C ZINC000263192063 534907969 /nfs/dbraw/zinc/90/79/69/534907969.db2.gz SXTMKMSQORUUFA-NVXWUHKLSA-N -1 3 320.433 2.165 10 0 DEAEHM Cn1cnnc1[N-]C(=O)COc1ccc(Cl)c2cccnc12 ZINC000162982329 527526266 /nfs/dbraw/zinc/52/62/66/527526266.db2.gz TWHJCLKFVCWAMM-UHFFFAOYSA-N -1 3 317.736 2.034 10 0 DEAEHM COC(=O)[C@@H](NC(=O)c1cccc([O-])c1)c1ccc(OC)cc1 ZINC000357444731 536453092 /nfs/dbraw/zinc/45/30/92/536453092.db2.gz UGTMHLXCGCRUBL-HNNXBMFYSA-N -1 3 315.325 2.045 10 0 DEAEHM O=S(=O)([N-]CCCCF)c1cnc(Cl)c(Cl)c1 ZINC000310273337 625421765 /nfs/dbraw/zinc/42/17/65/625421765.db2.gz NWJNLDNGQIFAAM-UHFFFAOYSA-N -1 3 301.170 2.416 10 0 DEAEHM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][C@@H]1CC[C@@H](C)[C@@H](C)C1 ZINC000248636315 636211026 /nfs/dbraw/zinc/21/10/26/636211026.db2.gz QJSMHHDBMOEGOG-WCABBAIRSA-N -1 3 319.858 2.485 10 0 DEAEHM CCOC(=O)[C@@H](CC1CC1)[N-]S(=O)(=O)CC(CC)CC ZINC000751981456 639143323 /nfs/dbraw/zinc/14/33/23/639143323.db2.gz IEXVFNDYLGWYDP-CYBMUJFWSA-N -1 3 305.440 2.074 10 0 DEAEHM CC[C@H](C)S(=O)(=O)[N-]C(=O)c1cccc(CN2CCCC2)c1 ZINC000805914807 643822072 /nfs/dbraw/zinc/82/20/72/643822072.db2.gz AXDASHZPMVQDKL-ZDUSSCGKSA-N -1 3 324.446 2.141 10 0 DEAEHM CC(C)c1ccc(-c2c(N)nc(N3CCOCC3)[n-]c2=O)cc1 ZINC000757179909 645937104 /nfs/dbraw/zinc/93/71/04/645937104.db2.gz OWLXNFLNBKVYDF-UHFFFAOYSA-N -1 3 314.389 2.391 10 0 DEAEHM Cc1csc([N-]c2ncnc3c2NC(=O)[C@H](C(C)C)N3)n1 ZINC000223989003 646508429 /nfs/dbraw/zinc/50/84/29/646508429.db2.gz OVIVGDGRDLAHEZ-QMMMGPOBSA-N -1 3 304.379 2.374 10 0 DEAEHM C[C@@H]1O[C@@H](c2ccc(Br)s2)CN[C@@H]1C(=O)[O-] ZINC000087506201 185227097 /nfs/dbraw/zinc/22/70/97/185227097.db2.gz DXQPSSFHMWVUDY-MYINAIGISA-N -1 3 306.181 2.013 10 0 DEAEHM Cc1cc(Sc2ncccc2Br)[n-]c(=NN)n1 ZINC000087894719 185235103 /nfs/dbraw/zinc/23/51/03/185235103.db2.gz QDTACOQJOQHWRA-UHFFFAOYSA-N -1 3 312.196 2.379 10 0 DEAEHM C[C@H](C(N)=S)S(=O)(=O)[N-]c1cccc(Cl)c1Cl ZINC000088487500 185253524 /nfs/dbraw/zinc/25/35/24/185253524.db2.gz IYJPQPXMHZJPDV-RXMQYKEDSA-N -1 3 313.231 2.410 10 0 DEAEHM CC[C@H](C(N)=S)S(=O)(=O)[N-]c1cccc2cnccc21 ZINC000088487839 185253465 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