smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC(=O)N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 ZINC000105817994 186073386 /nfs/dbraw/zinc/07/33/86/186073386.db2.gz XNMQALUEDINZFH-AWEZNQCLSA-N 0 1 299.415 -0.114 10 0 CBAEMN CS(=O)(=O)NCCN1CCC[C@@H](Cn2cncn2)C1 ZINC000107304750 186169627 /nfs/dbraw/zinc/16/96/27/186169627.db2.gz ITVWBOHWSNHAQM-LLVKDONJSA-N 0 1 287.389 -0.461 10 0 CBAEMN COC[C@@]1(CNCc2nccn2C)C[C@@H](O)[C@@H](O)C1 ZINC000107430769 186174552 /nfs/dbraw/zinc/17/45/52/186174552.db2.gz KTNZPNIZVWLOAQ-PJXYFTJBSA-N 0 1 269.345 -0.342 10 0 CBAEMN Cc1ccc2nc([C@H](O)[C@H](O)[C@@H](O)CO)[nH]c2c1 ZINC000017148365 351346081 /nfs/dbraw/zinc/34/60/81/351346081.db2.gz QYMKMZDWSYJGFV-HBNTYKKESA-N 0 1 252.270 -0.381 10 0 CBAEMN CNc1nc2c(cc3c(=O)[nH]c(N)nc3c2CCO)[nH]1 ZINC000039196469 351412185 /nfs/dbraw/zinc/41/21/85/351412185.db2.gz VKUWLKQBGXDONE-UHFFFAOYSA-N 0 1 274.284 -0.042 10 0 in-vitro CBAEMN CN1CCO[C@@H](CN[C@@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000091667849 351746337 /nfs/dbraw/zinc/74/63/37/351746337.db2.gz NSKUMNXUPHULAX-WDEREUQCSA-N 0 1 267.329 -0.804 10 0 CBAEMN COC[C@H](C)C(=O)N1CCN(C(=O)CN(C)C)CC1 ZINC000103430100 351786898 /nfs/dbraw/zinc/78/68/98/351786898.db2.gz YYOTURRBHLZTGS-NSHDSACASA-N 0 1 271.361 -0.499 10 0 CBAEMN C[C@@H](O)CN1CCN(Cc2nncn2C)C[C@@H]1C ZINC000105824707 351791776 /nfs/dbraw/zinc/79/17/76/351791776.db2.gz DUYKFZZUCCZLOA-WDEREUQCSA-N 0 1 253.350 -0.298 10 0 CBAEMN Cc1c(CN(C)CC(=O)N2CCNCC2)cnn1C ZINC000093651336 351761291 /nfs/dbraw/zinc/76/12/91/351761291.db2.gz MJMKZSKIVLGNNR-UHFFFAOYSA-N 0 1 265.361 -0.408 10 0 CBAEMN C[C@H](NC(=O)c1ncn[nH]1)c1ccc(S(N)(=O)=O)cc1 ZINC000095041039 351766521 /nfs/dbraw/zinc/76/65/21/351766521.db2.gz MBHTWTDHYGJYJD-ZETCQYMHSA-N 0 1 295.324 -0.057 10 0 CBAEMN C[C@H](NC(=O)c1nc[nH]n1)c1ccc(S(N)(=O)=O)cc1 ZINC000095041039 351766525 /nfs/dbraw/zinc/76/65/25/351766525.db2.gz MBHTWTDHYGJYJD-ZETCQYMHSA-N 0 1 295.324 -0.057 10 0 CBAEMN O=C([O-])[C@H]1C[NH2+]CCN1S(=O)(=O)Cc1ccncc1 ZINC000095073820 351767742 /nfs/dbraw/zinc/76/77/42/351767742.db2.gz KRIZGUBDAWBURD-SNVBAGLBSA-N 0 1 285.325 -0.730 10 0 CBAEMN COC(=O)CCNC(=O)CN1CC[C@H](c2cnn(C)c2)C1 ZINC000116321361 351821292 /nfs/dbraw/zinc/82/12/92/351821292.db2.gz PIMNSRHBHOHDPF-NSHDSACASA-N 0 1 294.355 -0.111 10 0 CBAEMN CC[C@H]1CN(C(=O)CCNC(N)=O)CCN1CCOC ZINC000117426133 351826251 /nfs/dbraw/zinc/82/62/51/351826251.db2.gz PVTBYRRJOIWYQM-NSHDSACASA-N 0 1 286.376 -0.386 10 0 CBAEMN CCN1CCC[C@@H](NC(=O)C(=O)Nc2ccn(C)n2)C1 ZINC000122190673 187020351 /nfs/dbraw/zinc/02/03/51/187020351.db2.gz XJRFBRHLMIKOOZ-SNVBAGLBSA-N 0 1 279.344 -0.041 10 0 CBAEMN COC[C@@H](N)C(=O)NCCC(=O)N1CCCCC1 ZINC000124144444 187123758 /nfs/dbraw/zinc/12/37/58/187123758.db2.gz IYTPWPVZMARGRO-SNVBAGLBSA-N 0 1 257.334 -0.521 10 0 CBAEMN CCN(CC(=O)NC[C@H]1CN(C)CCO1)C1CC1 ZINC000151850924 351936570 /nfs/dbraw/zinc/93/65/70/351936570.db2.gz GOPDJBJYUCKXPD-LBPRGKRZSA-N 0 1 255.362 -0.083 10 0 CBAEMN CC[N@H+]1CCC[C@H]1CN(C)C(=O)C(=O)NCC(=O)N(C)C ZINC000154202133 351946358 /nfs/dbraw/zinc/94/63/58/351946358.db2.gz FOQYIARORVUHET-NSHDSACASA-N 0 1 298.387 -0.867 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1ccc(OCCC(N)=O)cc1 ZINC000159152502 351961246 /nfs/dbraw/zinc/96/12/46/351961246.db2.gz IISDLFXOFOBKIS-LLVKDONJSA-N 0 1 281.312 -0.147 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H](C(=O)OC)c1ccccc1 ZINC000167953446 351990349 /nfs/dbraw/zinc/99/03/49/351990349.db2.gz SHHWHDBJGLTHLC-MNOVXSKESA-N 0 1 266.297 -0.009 10 0 CBAEMN COCCCNC(=O)[C@@H](C)N1CC[C@H](N2CCOCC2)C1 ZINC000173946429 352043181 /nfs/dbraw/zinc/04/31/81/352043181.db2.gz OUAXACCZOAJUFE-KGLIPLIRSA-N 0 1 299.415 -0.066 10 0 CBAEMN C[C@H]1CN(CC(=O)N2CCOCC2)C[C@@H]1N1CCOCC1 ZINC000177242231 352071847 /nfs/dbraw/zinc/07/18/47/352071847.db2.gz LBWGYWYXNPOWMU-KBPBESRZSA-N 0 1 297.399 -0.502 10 0 CBAEMN CCCC(=O)NCC(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000173531244 352038362 /nfs/dbraw/zinc/03/83/62/352038362.db2.gz OKLAUODGJNZQDM-JTQLQIEISA-N 0 1 295.343 -0.071 10 0 CBAEMN CCc1nc([C@@H]2CN(S(C)(=O)=O)CCO2)n[nH]1 ZINC000173738429 352040704 /nfs/dbraw/zinc/04/07/04/352040704.db2.gz ZGPIRNJBKWPJSU-ZETCQYMHSA-N 0 1 260.319 -0.300 10 0 CBAEMN CCc1nc([C@@H]2CN(S(=O)(=O)N(C)C)CCO2)n[nH]1 ZINC000173740029 352040801 /nfs/dbraw/zinc/04/08/01/352040801.db2.gz NLMFKBANUYEUMH-QMMMGPOBSA-N 0 1 289.361 -0.453 10 0 CBAEMN COCC(=O)NC1CN(C(=O)CCCCc2cn[nH]n2)C1 ZINC000186316353 352126692 /nfs/dbraw/zinc/12/66/92/352126692.db2.gz QMLJACPUXGSBFV-UHFFFAOYSA-N 0 1 295.343 -0.509 10 0 CBAEMN COCC(=O)NC1CN(C(=O)c2ccc3[nH]nnc3c2)C1 ZINC000186315089 352126849 /nfs/dbraw/zinc/12/68/49/352126849.db2.gz NRAZRNNVNFWDJO-UHFFFAOYSA-N 0 1 289.295 -0.455 10 0 CBAEMN Cn1cnn(CC(=O)N2CCN3CCCC[C@@H]3C2)c1=O ZINC000179459184 352090537 /nfs/dbraw/zinc/09/05/37/352090537.db2.gz IJBJUXPEUKLGGM-LLVKDONJSA-N 0 1 279.344 -0.722 10 0 CBAEMN CC(C)(C)OC(=O)NCCN1C[C@H](O)C[C@@H]1CO ZINC000184002656 352111249 /nfs/dbraw/zinc/11/12/49/352111249.db2.gz RLILFDOUVOLFIN-NXEZZACHSA-N 0 1 260.334 -0.061 10 0 CBAEMN CN1CCO[C@@H](CNC(=O)CCCCc2cn[nH]n2)C1 ZINC000184718778 352112898 /nfs/dbraw/zinc/11/28/98/352112898.db2.gz DUJACDFCZCIRFE-LBPRGKRZSA-N 0 1 281.360 -0.036 10 0 CBAEMN CNC(=O)c1cccc(CN2C[C@@H](O)C[C@@H]2CO)c1 ZINC000185175513 352116508 /nfs/dbraw/zinc/11/65/08/352116508.db2.gz HLSHDIJUCZFFNR-OLZOCXBDSA-N 0 1 264.325 -0.026 10 0 CBAEMN Cc1nnc(SCC(=O)N2CC(NC(=O)C3CC3)C2)[nH]1 ZINC000189367214 352168416 /nfs/dbraw/zinc/16/84/16/352168416.db2.gz BAZPUKBPBMVYIF-UHFFFAOYSA-N 0 1 295.368 -0.058 10 0 CBAEMN Cc1n[nH]c(SCC(=O)N2CC(NC(=O)C3CC3)C2)n1 ZINC000189367214 352168418 /nfs/dbraw/zinc/16/84/18/352168418.db2.gz BAZPUKBPBMVYIF-UHFFFAOYSA-N 0 1 295.368 -0.058 10 0 CBAEMN Cc1nc2c([nH]1)CC[C@@H](C(=O)NC(C)(CO)CO)C2 ZINC000220582678 352238775 /nfs/dbraw/zinc/23/87/75/352238775.db2.gz SJBWIOBYBZSIMY-SECBINFHSA-N 0 1 267.329 -0.317 10 0 CBAEMN O=C(CCN1C(=O)CCC1=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000195320458 352224986 /nfs/dbraw/zinc/22/49/86/352224986.db2.gz XGALFMXZVINNDA-LLVKDONJSA-N 0 1 279.340 -0.168 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)N[C@H]2CCN(C)C2=O)C[C@H]1C ZINC000248615187 352353862 /nfs/dbraw/zinc/35/38/62/352353862.db2.gz LUOIDGPQBRJRCI-WOPDTQHZSA-N 0 1 298.387 -0.686 10 0 CBAEMN COCCCNC(=O)C[N@H+]1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000246219024 352330268 /nfs/dbraw/zinc/33/02/68/352330268.db2.gz ZHTARTCPZCXZAH-UONOGXRCSA-N 0 1 299.415 -0.208 10 0 CBAEMN COCCCNC(=O)CN1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000246219024 352330269 /nfs/dbraw/zinc/33/02/69/352330269.db2.gz ZHTARTCPZCXZAH-UONOGXRCSA-N 0 1 299.415 -0.208 10 0 CBAEMN CCOCCNC(=O)CN1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000246952988 352341153 /nfs/dbraw/zinc/34/11/53/352341153.db2.gz NWMYUAJMAOHQTI-KGLIPLIRSA-N 0 1 299.415 -0.208 10 0 CBAEMN COCCN1CCN(C[C@@H](O)CN2CCCC2=O)C[C@@H]1C ZINC000247483617 352346798 /nfs/dbraw/zinc/34/67/98/352346798.db2.gz KBUCNIXASOICIF-UONOGXRCSA-N 0 1 299.415 -0.378 10 0 CBAEMN COCCN1CCN(C[C@@H](O)CN2CCCC2=O)C[C@H]1C ZINC000247483621 352346900 /nfs/dbraw/zinc/34/69/00/352346900.db2.gz KBUCNIXASOICIF-ZIAGYGMSSA-N 0 1 299.415 -0.378 10 0 CBAEMN COC(=O)CCNC(=O)CN1CCN2CCCC[C@H]2C1 ZINC000248332991 352349967 /nfs/dbraw/zinc/34/99/67/352349967.db2.gz FMZRMGNPAXRGIG-LBPRGKRZSA-N 0 1 283.372 -0.164 10 0 CBAEMN C[C@@H]1CCCCN1C(=O)CN1C[C@@H](O)C[C@@H]1CO ZINC000249270121 352362329 /nfs/dbraw/zinc/36/23/29/352362329.db2.gz APQRONKUQOSTOP-UTUOFQBUSA-N 0 1 256.346 -0.185 10 0 CBAEMN C[C@H](O)C[N@@H+]1CCN(C(=O)C2([NH3+])CCOCC2)C[C@H]1C ZINC000261908187 352399693 /nfs/dbraw/zinc/39/96/93/352399693.db2.gz SPLCHHUZQTXNMW-NEPJUHHUSA-N 0 1 285.388 -0.592 10 0 CBAEMN CC[C@@H]1CN(CC(=O)N2CCNC2=O)CCN1C[C@H](C)O ZINC000252321426 352376164 /nfs/dbraw/zinc/37/61/64/352376164.db2.gz AODWDPLDJWUDIB-NWDGAFQWSA-N 0 1 298.387 -0.685 10 0 CBAEMN O=C([C@@H]1CNC(=O)C1)N1CCCN(C[C@H]2CCCO2)CC1 ZINC000252970627 352380692 /nfs/dbraw/zinc/38/06/92/352380692.db2.gz XHMUNLKXOAPGRM-QWHCGFSZSA-N 0 1 295.383 -0.164 10 0 CBAEMN C[C@@H](O)CN1CCN(Cc2noc(CN)n2)C[C@@H]1C ZINC000262177544 352409318 /nfs/dbraw/zinc/40/93/18/352409318.db2.gz IGPMORKQRMVOOL-VHSXEESVSA-N 0 1 269.349 -0.585 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCc2nc(C(C)C)nn2C1 ZINC000262230353 352411453 /nfs/dbraw/zinc/41/14/53/352411453.db2.gz GSOHFRHKQGPTMM-NXEZZACHSA-N 0 1 281.360 -0.194 10 0 CBAEMN CC[C@@H]1CN(C(=O)[C@H]2NCCO[C@@H]2C)CCN1C[C@@H](C)O ZINC000262251960 352412290 /nfs/dbraw/zinc/41/22/90/352412290.db2.gz LPBMIQHQHLBIQN-SYQHCUMBSA-N 0 1 299.415 -0.333 10 0 CBAEMN CCCNC(=O)[C@@H]1CCCN(C(=O)[C@H](N)COC)C1 ZINC000262263550 352412323 /nfs/dbraw/zinc/41/23/23/352412323.db2.gz JQKFBVZPSXFPAE-GHMZBOCLSA-N 0 1 271.361 -0.275 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000262286352 352414534 /nfs/dbraw/zinc/41/45/34/352414534.db2.gz MJCCYNMYNPMZQR-MNOVXSKESA-N 0 1 268.317 -0.916 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1cccc(N(C)C)n1 ZINC000262308802 352415115 /nfs/dbraw/zinc/41/51/15/352415115.db2.gz OTQRIKGVALOKEU-SNVBAGLBSA-N 0 1 252.318 -0.263 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)cn1 ZINC000262363078 352417806 /nfs/dbraw/zinc/41/78/06/352417806.db2.gz VVJBTBIMCVDTEE-LLVKDONJSA-N 0 1 280.328 -0.170 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H](C)[C@@H](C)N1CCOCC1 ZINC000262353436 352417887 /nfs/dbraw/zinc/41/78/87/352417887.db2.gz UTYOAWOXHNNPBC-AXFHLTTASA-N 0 1 259.350 -0.815 10 0 CBAEMN COC[C@H](N)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2 ZINC000262381794 352419012 /nfs/dbraw/zinc/41/90/12/352419012.db2.gz XYJFACRZZJBGKA-VIFPVBQESA-N 0 1 279.296 -0.046 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2 ZINC000262381792 352419477 /nfs/dbraw/zinc/41/94/77/352419477.db2.gz XYJFACRZZJBGKA-SECBINFHSA-N 0 1 279.296 -0.046 10 0 CBAEMN COC[C@H](N)C(=O)N1CCCN(c2ccc(C)nn2)CC1 ZINC000262393388 352420503 /nfs/dbraw/zinc/42/05/03/352420503.db2.gz ZABZMGWEFKWHHV-LBPRGKRZSA-N 0 1 293.371 -0.203 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(Cc2cc(C)on2)CC1 ZINC000263241313 352439767 /nfs/dbraw/zinc/43/97/67/352439767.db2.gz LFXQUEKXTWYAKJ-LBPRGKRZSA-N 0 1 282.344 -0.399 10 0 CBAEMN COC[C@H](N)C(=O)NCC(C)(C)N1C[C@H](C)O[C@@H](C)C1 ZINC000263229830 352440515 /nfs/dbraw/zinc/44/05/15/352440515.db2.gz HSUUIFYAZHVGOX-SRVKXCTJSA-N 0 1 287.404 -0.036 10 0 CBAEMN O=C(c1n[nH]cc1I)N1CC(O)C1 ZINC000306528338 352753553 /nfs/dbraw/zinc/75/35/53/352753553.db2.gz BLXLTIWOQMKJRU-UHFFFAOYSA-N 0 1 293.064 -0.169 10 0 CBAEMN CCCCCNC(=O)[C@@H](C)[N@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000312332589 352774105 /nfs/dbraw/zinc/77/41/05/352774105.db2.gz UNDGQSWSIBKHCP-RISCZKNCSA-N 0 1 285.388 -0.007 10 0 CBAEMN CCCCCNC(=O)[C@@H](C)N1CCC[C@@](O)(C(N)=O)C1 ZINC000312332589 352774107 /nfs/dbraw/zinc/77/41/07/352774107.db2.gz UNDGQSWSIBKHCP-RISCZKNCSA-N 0 1 285.388 -0.007 10 0 CBAEMN CN1CCO[C@H]2CN(c3nnc(Cl)cc3C(N)=O)C[C@@H]21 ZINC000153183541 188069482 /nfs/dbraw/zinc/06/94/82/188069482.db2.gz MCQFDELRYYTECX-IUCAKERBSA-N 0 1 297.746 -0.252 10 0 CBAEMN CO[C@H](C)CS(=O)(=O)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000375178301 353755450 /nfs/dbraw/zinc/75/54/50/353755450.db2.gz BSMQSNTYFNJJEC-RKDXNWHRSA-N 0 1 290.345 -0.457 10 0 CBAEMN CCCNC(=O)NC(=O)CN1C[C@H](C)C[C@@H](O)C1 ZINC000401736659 353803683 /nfs/dbraw/zinc/80/36/83/353803683.db2.gz IILVHJZLSVIPNG-NXEZZACHSA-N 0 1 257.334 -0.075 10 0 CBAEMN O=C(Cn1cccn1)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404028093 353804827 /nfs/dbraw/zinc/80/48/27/353804827.db2.gz VXTLXAQRKWLXGX-WDEREUQCSA-N 0 1 250.302 -0.528 10 0 CBAEMN CCCNC(=O)[C@H](C)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000403981921 353804867 /nfs/dbraw/zinc/80/48/67/353804867.db2.gz GFAVEWZHYYGIHJ-SRVKXCTJSA-N 0 1 255.362 -0.036 10 0 CBAEMN CCCNC(=O)NC(=O)CN1CC[C@@H]2OCCN[C@@H]2C1 ZINC000403972278 353805121 /nfs/dbraw/zinc/80/51/21/353805121.db2.gz BWGPXMDVZXXVAY-MNOVXSKESA-N 0 1 284.360 -0.715 10 0 CBAEMN O=C(CCn1cccn1)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404227899 353806342 /nfs/dbraw/zinc/80/63/42/353806342.db2.gz OKQFYUXRSYHSGF-NWDGAFQWSA-N 0 1 264.329 -0.138 10 0 CBAEMN O=C(CN1CC[C@H]2OCCN[C@@H]2C1)NCC(F)(F)F ZINC000404277732 353806355 /nfs/dbraw/zinc/80/63/55/353806355.db2.gz SVOHUULIRXSHSD-RKDXNWHRSA-N 0 1 281.278 -0.272 10 0 CBAEMN O=S(=O)(N1CCCCC1)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404218159 353806452 /nfs/dbraw/zinc/80/64/52/353806452.db2.gz ZJIGEXXLKKAULI-RYUDHWBXSA-N 0 1 289.401 -0.220 10 0 CBAEMN CCN(CC)S(=O)(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404200648 353806473 /nfs/dbraw/zinc/80/64/73/353806473.db2.gz PJOWYHLSVQYNPN-WDEREUQCSA-N 0 1 277.390 -0.364 10 0 CBAEMN O=C(c1ncccc1[O-])N1CC[C@H]2OCC[NH2+][C@H]2C1 ZINC000404225374 353806631 /nfs/dbraw/zinc/80/66/31/353806631.db2.gz NFWMJXQAWSHUCN-GXSJLCMTSA-N 0 1 263.297 -0.010 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)[C@H](C)n2cncn2)C1 ZINC000262848472 137725674 /nfs/dbraw/zinc/72/56/74/137725674.db2.gz WFJAPARBBQGVRW-WHXUTIOJSA-N 0 1 295.343 -0.107 10 0 CBAEMN COC[C@H](N)C(=O)N(CCC(=O)OC)C[C@@H]1CCCO1 ZINC000566677242 354772513 /nfs/dbraw/zinc/77/25/13/354772513.db2.gz XNHKCQSPQYUBKW-QWRGUYRKSA-N 0 1 288.344 -0.469 10 0 CBAEMN C[C@H](N)C(=O)N(c1ccc(CO)cc1)[C@@H](C)C(N)=O ZINC000584605740 355033761 /nfs/dbraw/zinc/03/37/61/355033761.db2.gz PEZJJLCPXVFPNE-IUCAKERBSA-N 0 1 265.313 -0.267 10 0 CBAEMN COC(=O)[C@@H]1CCCN(C(=O)C[C@H]2COCCN2)C1 ZINC000593911806 355228856 /nfs/dbraw/zinc/22/88/56/355228856.db2.gz MFVZYAALKRWJLJ-MNOVXSKESA-N 0 1 270.329 -0.224 10 0 CBAEMN NS(=O)(=O)N1CCN[C@@H](c2cccc(CO)c2)C1 ZINC000616654314 356106786 /nfs/dbraw/zinc/10/67/86/356106786.db2.gz QFDQJJRGWOCAIP-LLVKDONJSA-N 0 1 271.342 -0.671 10 0 CBAEMN NS(=O)(=O)N1CCN[C@@H](c2ccc3ccnnc3c2)C1 ZINC000616655032 356107165 /nfs/dbraw/zinc/10/71/65/356107165.db2.gz RWSNAXPCUHEFTH-GFCCVEGCSA-N 0 1 293.352 -0.220 10 0 CBAEMN CC(C)(C)OC(=O)NCCN1CC[NH2+]C[C@@H]1c1nn[n-]n1 ZINC000616637560 356103733 /nfs/dbraw/zinc/10/37/33/356103733.db2.gz ZATSPMQIHLUJJA-SECBINFHSA-N 0 1 297.363 -0.329 10 0 CBAEMN CO[C@@H]1CN(Cc2nnnn2C2CC2)C[C@H]1c1cn[nH]n1 ZINC000621321747 356271644 /nfs/dbraw/zinc/27/16/44/356271644.db2.gz XQMYKODLOHCDBB-GXSJLCMTSA-N 0 1 290.331 -0.260 10 0 CBAEMN CN1CCOC[C@H]1C(=O)N1CCC[C@@H](c2nc[nH]n2)C1 ZINC000329000910 202147153 /nfs/dbraw/zinc/14/71/53/202147153.db2.gz XLFHNMYFDUBFGY-MNOVXSKESA-N 0 1 279.344 -0.159 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)N[C@H]1CCC[C@H](O)C1 ZINC000631913008 356921928 /nfs/dbraw/zinc/92/19/28/356921928.db2.gz CBAAXOWSSHWWLJ-DCAQKATOSA-N 0 1 278.374 -0.802 10 0 CBAEMN CC(C)(C)[C@H](O)CNS(=O)(=O)C[C@@H]1CNCCO1 ZINC000631921800 356922709 /nfs/dbraw/zinc/92/27/09/356922709.db2.gz KGAUIRWFMFUWPS-VHSXEESVSA-N 0 1 280.390 -0.699 10 0 CBAEMN CC(C)(C)[C@@H](O)CNS(=O)(=O)C[C@H]1CNCCO1 ZINC000631921801 356922790 /nfs/dbraw/zinc/92/27/90/356922790.db2.gz KGAUIRWFMFUWPS-ZJUUUORDSA-N 0 1 280.390 -0.699 10 0 CBAEMN C[C@H](O)C1CCN(C(=O)[C@]2(C)CNCCO2)CC1 ZINC000637974921 357393773 /nfs/dbraw/zinc/39/37/73/357393773.db2.gz CARFFOBRCOAMIE-GWCFXTLKSA-N 0 1 256.346 -0.016 10 0 CBAEMN C[C@@H](NC(=O)c1ccco1)C(=O)NC[C@H]1COCCN1 ZINC000638625254 357512415 /nfs/dbraw/zinc/51/24/15/357512415.db2.gz OLKLFKDQACNUML-ZJUUUORDSA-N 0 1 281.312 -0.498 10 0 CBAEMN Cc1cnn(CCNC(=O)[C@]2(C)CNCCO2)c1 ZINC000638275989 357448139 /nfs/dbraw/zinc/44/81/39/357448139.db2.gz DGIFMYNYGNAVDH-LBPRGKRZSA-N 0 1 252.318 -0.314 10 0 CBAEMN O=c1ccnc2sc(NC[C@H]3CN4CCN3CC4)nn21 ZINC000301779914 201192723 /nfs/dbraw/zinc/19/27/23/201192723.db2.gz MWTYHKWAVGTXCV-VIFPVBQESA-N 0 1 292.368 -0.437 10 0 CBAEMN COC(=O)[C@@H]1CCCCN1C(=O)C[C@H]1COCCN1 ZINC000128996809 283988850 /nfs/dbraw/zinc/98/88/50/283988850.db2.gz WHWYSIZVKZUCSR-QWRGUYRKSA-N 0 1 270.329 -0.081 10 0 CBAEMN CC[C@H](O)CN1CCN([C@@H](C)C(=O)N(C)C)CC1 ZINC000174072191 372833486 /nfs/dbraw/zinc/83/34/86/372833486.db2.gz UGZZUDKDDVYHSA-RYUDHWBXSA-N 0 1 257.378 -0.148 10 0 CBAEMN N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCNC1=O ZINC000050397685 207356658 /nfs/dbraw/zinc/35/66/58/207356658.db2.gz UAKFRSMTPWMBAZ-NWDGAFQWSA-N 0 1 261.325 -0.049 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@](O)(C(F)(F)F)C1 ZINC000262510312 285383357 /nfs/dbraw/zinc/38/33/57/285383357.db2.gz JLZMFBWZFRUJQT-IONNQARKSA-N 0 1 270.251 -0.124 10 0 CBAEMN COC[C@H](N)C(=O)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000262330246 285383911 /nfs/dbraw/zinc/38/39/11/285383911.db2.gz RPSDSFRSFWYWMQ-WXHSDQCUSA-N 0 1 295.383 -0.038 10 0 CBAEMN COCC(=O)N1CCO[C@@]2(C1)COCCN(C(C)C)C2 ZINC000096049760 292177456 /nfs/dbraw/zinc/17/74/56/292177456.db2.gz WSMBJVCGKYFRAO-AWEZNQCLSA-N 0 1 286.372 -0.029 10 0 CBAEMN C[N@H+]1CCCN(C(=O)NC(=O)CCC(=O)[O-])CC1 ZINC000020217999 171081096 /nfs/dbraw/zinc/08/10/96/171081096.db2.gz FPGXYXZGSBMWDF-UHFFFAOYSA-N 0 1 257.290 -0.275 10 0 CBAEMN C[NH+]1CCN(C(=O)Cn2cc(C(=O)[O-])ccc2=O)CC1 ZINC000021023598 171290664 /nfs/dbraw/zinc/29/06/64/171290664.db2.gz YFQCUZUWQJPILC-UHFFFAOYSA-N 0 1 279.296 -0.680 10 0 CBAEMN CCCNC(=O)CN[C@@H](C)C(=O)NCCCOC ZINC000035207099 172052071 /nfs/dbraw/zinc/05/20/71/172052071.db2.gz TVZVYYJCVDMARC-JTQLQIEISA-N 0 1 259.350 -0.357 10 0 CBAEMN C[C@@H](NCCNS(C)(=O)=O)C(=O)NC1CCCCC1 ZINC000035207942 172052689 /nfs/dbraw/zinc/05/26/89/172052689.db2.gz CSGFGIRJYSHSJN-SNVBAGLBSA-N 0 1 291.417 -0.037 10 0 CBAEMN CCC[C@H](C)NC(=O)[C@@H](C)NCCNS(C)(=O)=O ZINC000035207970 172053164 /nfs/dbraw/zinc/05/31/64/172053164.db2.gz OFUBCKWLUBAFCJ-VHSXEESVSA-N 0 1 279.406 -0.182 10 0 CBAEMN C[C@H](CN(CC(N)=O)Cc1cccc(N)c1)C(N)=O ZINC000035366788 172158362 /nfs/dbraw/zinc/15/83/62/172158362.db2.gz BJMBHGPVEVPQTC-SECBINFHSA-N 0 1 264.329 -0.323 10 0 CBAEMN CCN(CC(=O)NC(C)C)C(=O)C[NH2+][C@@H](C)C(=O)[O-] ZINC000035387237 172168563 /nfs/dbraw/zinc/16/85/63/172168563.db2.gz PKBHAJUNMUBSMZ-VIFPVBQESA-N 0 1 273.333 -0.578 10 0 CBAEMN C[C@H](NC(=O)C(=O)N1CCNCC1)c1ccco1 ZINC000035739823 172394192 /nfs/dbraw/zinc/39/41/92/172394192.db2.gz XTXFFXXAECFXLF-VIFPVBQESA-N 0 1 251.286 -0.111 10 0 CBAEMN NC(=O)[C@]1(O)CCCN(C(=O)c2ccc(F)cc2O)C1 ZINC000285534203 196318830 /nfs/dbraw/zinc/31/88/30/196318830.db2.gz NUHMGEVKEHGJFH-ZDUSSCGKSA-N 0 1 282.271 -0.016 10 0 CBAEMN CCOCCNS(=O)(=O)c1ccnc(NN)c1 ZINC000038009121 173974592 /nfs/dbraw/zinc/97/45/92/173974592.db2.gz SOPOQXHZOAODLX-UHFFFAOYSA-N 0 1 260.319 -0.318 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1ncnc2c1cnn2C ZINC000038031627 174025935 /nfs/dbraw/zinc/02/59/35/174025935.db2.gz QDPRRYQTZMCYOI-UHFFFAOYSA-N 0 1 289.343 -0.769 10 0 CBAEMN Cc1cnc(C)c(N(C)CC(=O)N2CCNCC2)n1 ZINC000038031643 174026480 /nfs/dbraw/zinc/02/64/80/174026480.db2.gz BVNPLKIKTWIXHZ-UHFFFAOYSA-N 0 1 263.345 -0.039 10 0 CBAEMN CS(=O)(=O)CC[C@@H](N)C(=O)NC[C@@H]1CCCOC1 ZINC000038046133 174054322 /nfs/dbraw/zinc/05/43/22/174054322.db2.gz BKGIUQCQTXALHR-VHSXEESVSA-N 0 1 278.374 -0.709 10 0 CBAEMN CCCN1C(=O)C[C@H](NCCCS(C)(=O)=O)C1=O ZINC000038047814 174058903 /nfs/dbraw/zinc/05/89/03/174058903.db2.gz KBMKMFTUBIBXOR-VIFPVBQESA-N 0 1 276.358 -0.452 10 0 CBAEMN CC(C)N1C(=O)C[C@H](NCCCS(C)(=O)=O)C1=O ZINC000038047815 174059059 /nfs/dbraw/zinc/05/90/59/174059059.db2.gz SNHLKHSXICWNQA-VIFPVBQESA-N 0 1 276.358 -0.453 10 0 CBAEMN CC(C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000040487025 174289684 /nfs/dbraw/zinc/28/96/84/174289684.db2.gz BNQVUHQWZGTIBX-DTWKUNHWSA-N 0 1 254.290 -0.495 10 0 endogenous,in-man CBAEMN C[C@H](NS(=O)(=O)c1ccc(N)cc1)c1nn[nH]n1 ZINC000044887032 175270588 /nfs/dbraw/zinc/27/05/88/175270588.db2.gz APIKTJGODDYLMI-LURJTMIESA-N 0 1 268.302 -0.179 10 0 CBAEMN Cn1ccnc1CNS(=O)(=O)c1ccnc(NN)c1 ZINC000071276414 176107099 /nfs/dbraw/zinc/10/70/99/176107099.db2.gz RKFOSKUUMSMLKC-UHFFFAOYSA-N 0 1 282.329 -0.421 10 0 CBAEMN Cc1cccnc1CNC(=O)[C@H](N)CCS(C)(=O)=O ZINC000071344925 176131495 /nfs/dbraw/zinc/13/14/95/176131495.db2.gz NNDSLLJCVHQKHQ-SNVBAGLBSA-N 0 1 285.369 -0.232 10 0 CBAEMN Cc1cc(=O)n(C(=O)CSc2nnc(CN)n2C)o1 ZINC000071373948 176138834 /nfs/dbraw/zinc/13/88/34/176138834.db2.gz XYBFRFUJKNWCLX-UHFFFAOYSA-N 0 1 283.313 -0.231 10 0 CBAEMN C[C@H](NS(=O)(=O)c1cc(N)cc(F)c1)c1nn[nH]n1 ZINC000071402989 176154918 /nfs/dbraw/zinc/15/49/18/176154918.db2.gz VAGDAOMAOZPUCU-YFKPBYRVSA-N 0 1 286.292 -0.040 10 0 CBAEMN CC(C)(C)OC(=O)[C@]([NH3+])(CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000071791258 176262982 /nfs/dbraw/zinc/26/29/82/176262982.db2.gz AZWZPGSZFHJEEI-KRTXAFLBSA-N 0 1 290.316 -0.308 10 0 CBAEMN CN1CCO[C@@H](CNC(=O)c2ccc(CN)o2)C1 ZINC000094573158 544443827 /nfs/dbraw/zinc/44/38/27/544443827.db2.gz ILNBBSNTNZXHBZ-JTQLQIEISA-N 0 1 253.302 -0.201 10 0 CBAEMN O=S(=O)(c1ccccc1O)N1CCO[C@@H](CO)C1 ZINC000128040778 544457326 /nfs/dbraw/zinc/45/73/26/544457326.db2.gz CDRPRVJHIULACQ-SECBINFHSA-N 0 1 273.310 -0.226 10 0 CBAEMN Cc1c(CNCC(=O)N2CCN(C)CC2)cnn1C ZINC000229806347 544499300 /nfs/dbraw/zinc/49/93/00/544499300.db2.gz URBMRBHNRKFKOH-UHFFFAOYSA-N 0 1 265.361 -0.408 10 0 CBAEMN O=C(C[C@@H]1COCCN1)N1CC[C@H](N2CCOCC2)C1 ZINC000130483089 544458444 /nfs/dbraw/zinc/45/84/44/544458444.db2.gz MATAKXUNSIKZCL-OLZOCXBDSA-N 0 1 283.372 -0.702 10 0 CBAEMN CCN1CCCC[C@H]1C(=O)NC[C@H](O)CN1CCOCC1 ZINC000132593356 544462464 /nfs/dbraw/zinc/46/24/64/544462464.db2.gz KRQBWCKROQNMFQ-KBPBESRZSA-N 0 1 299.415 -0.330 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)N1C[C@@H](C)O[C@H](C)C1)C(C)C ZINC000245979378 544510916 /nfs/dbraw/zinc/51/09/16/544510916.db2.gz ATNBTTASDDGHSO-NQBHXWOUSA-N 0 1 285.388 -0.018 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)Cc2cc[nH]n2)C[C@H]1C ZINC000245421992 544511006 /nfs/dbraw/zinc/51/10/06/544511006.db2.gz IHPUBDCTKRZDEP-MNOVXSKESA-N 0 1 266.345 -0.134 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)Cc2ccn[nH]2)C[C@H]1C ZINC000245421992 544511017 /nfs/dbraw/zinc/51/10/17/544511017.db2.gz IHPUBDCTKRZDEP-MNOVXSKESA-N 0 1 266.345 -0.134 10 0 CBAEMN COC[C@H](N)C(=O)N1CC[C@](O)(C(F)(F)F)C1 ZINC000261548218 544515819 /nfs/dbraw/zinc/51/58/19/544515819.db2.gz JCUNHBBTWKIQPB-POYBYMJQSA-N 0 1 256.224 -0.514 10 0 CBAEMN CC[C@@H]1CN(CC(=O)N2CCOCC2)CCN1CCOC ZINC000105835952 419482140 /nfs/dbraw/zinc/48/21/40/419482140.db2.gz FTLLFNHTVNIHHO-CQSZACIVSA-N 0 1 299.415 -0.112 10 0 CBAEMN N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC1=O ZINC000050397746 419451948 /nfs/dbraw/zinc/45/19/48/419451948.db2.gz UAKFRSMTPWMBAZ-NEPJUHHUSA-N 0 1 261.325 -0.049 10 0 CBAEMN C[C@H](O)CN1CCN(CC(=O)Nc2nncs2)C[C@@H]1C ZINC000247054057 419592548 /nfs/dbraw/zinc/59/25/48/419592548.db2.gz FLZIOVATTROXIH-UWVGGRQHSA-N 0 1 299.400 -0.137 10 0 CBAEMN Cc1cnn(CCNS(=O)(=O)c2ncc[nH]2)c1 ZINC000310339015 419620472 /nfs/dbraw/zinc/62/04/72/419620472.db2.gz DKTHCRRDFRHNHR-UHFFFAOYSA-N 0 1 255.303 -0.107 10 0 CBAEMN CCO[C@]1(C(=O)N2CCN3C[C@H](O)C[C@H]3C2)CCOC1 ZINC000405667292 544587962 /nfs/dbraw/zinc/58/79/62/544587962.db2.gz JHRKKASCYQXTSL-OUCADQQQSA-N 0 1 284.356 -0.541 10 0 CBAEMN Cc1cc(NC(=O)CN2CC[C@@H]3OCCN[C@H]3C2)on1 ZINC000404188496 420224520 /nfs/dbraw/zinc/22/45/20/420224520.db2.gz KEYRJFQBGNFGBL-QWRGUYRKSA-N 0 1 280.328 -0.016 10 0 CBAEMN Cc1cc(NC(=O)CN2CC[C@H]3OCCN[C@@H]3C2)on1 ZINC000404188486 420225026 /nfs/dbraw/zinc/22/50/26/420225026.db2.gz KEYRJFQBGNFGBL-GHMZBOCLSA-N 0 1 280.328 -0.016 10 0 CBAEMN Cc1cc(NC(=O)CN2CC[C@@H]3OCCN[C@@H]3C2)no1 ZINC000404185175 420225156 /nfs/dbraw/zinc/22/51/56/420225156.db2.gz JFFJQEQPAQMCAS-MNOVXSKESA-N 0 1 280.328 -0.016 10 0 CBAEMN CS(=O)(=O)c1cnn(C[C@H](O)CN2CCCC2)c1 ZINC000725250986 545083178 /nfs/dbraw/zinc/08/31/78/545083178.db2.gz BXAKCIGHSPIUHU-SNVBAGLBSA-N 0 1 273.358 -0.257 10 0 CBAEMN O=C1C[C@H](N2CCN(CCO)CC2)C[C@H](C(F)(F)F)N1 ZINC000725263245 545083730 /nfs/dbraw/zinc/08/37/30/545083730.db2.gz ZFYHWCLAIUTKQV-NXEZZACHSA-N 0 1 295.305 -0.194 10 0 CBAEMN COC(=O)[C@@H](CC(C)C)N1CCC[C@](O)(C(N)=O)C1 ZINC000352371493 277077224 /nfs/dbraw/zinc/07/72/24/277077224.db2.gz JGTHBPKKWURAGR-ZWNOBZJWSA-N 0 1 272.345 -0.114 10 0 CBAEMN C[C@@H]1CN(CC(=O)N(C)C)C[C@H]1N1CCOCC1 ZINC000246308697 288136209 /nfs/dbraw/zinc/13/62/09/288136209.db2.gz CHYJWXFVEHHZNJ-VXGBXAGGSA-N 0 1 255.362 -0.273 10 0 CBAEMN CC[C@H]1CN(CC(=O)N2CCNC2=O)CCN1C[C@@H](C)O ZINC000105825690 281161223 /nfs/dbraw/zinc/16/12/23/281161223.db2.gz AODWDPLDJWUDIB-NEPJUHHUSA-N 0 1 298.387 -0.685 10 0 CBAEMN C[NH+]1CCN(C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1 ZINC000013882332 290022964 /nfs/dbraw/zinc/02/29/64/290022964.db2.gz JUQMLSGOTNKJKI-VLEAKVRGSA-N 0 1 268.313 -0.361 10 0 CBAEMN C[C@H](O)CN1CCN([C@@H](C)C(=O)N(C)C)C[C@@H]1C ZINC000247057517 290115723 /nfs/dbraw/zinc/11/57/23/290115723.db2.gz FQOXUABERQDFGS-SRVKXCTJSA-N 0 1 257.378 -0.150 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCOC[C@@H]1c1c(C)nn(C)c1C ZINC000262318454 292817655 /nfs/dbraw/zinc/81/76/55/292817655.db2.gz QADCMOUYZPWYRG-VXGBXAGGSA-N 0 1 296.371 -0.089 10 0 CBAEMN NC(=O)C1CCN(C2CCS(=O)(=O)CC2)CC1 ZINC000058825710 295035670 /nfs/dbraw/zinc/03/56/70/295035670.db2.gz DEAJMRFMJBXRRM-UHFFFAOYSA-N 0 1 260.359 -0.239 10 0 CBAEMN NC(=O)[C@@H]1CCCCN1C(=O)C[C@@H]1COCCN1 ZINC000149138540 295102700 /nfs/dbraw/zinc/10/27/00/295102700.db2.gz VXTQRCHTVBCBFJ-ZJUUUORDSA-N 0 1 255.318 -0.769 10 0 CBAEMN Cc1ccnc(S(=O)(=O)N2CC[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000095069194 302281258 /nfs/dbraw/zinc/28/12/58/302281258.db2.gz MNXMWYISAVIYIM-VIFPVBQESA-N 0 1 285.325 -0.563 10 0 CBAEMN NC(=O)CCN1CCC([N@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000038042763 303245277 /nfs/dbraw/zinc/24/52/77/303245277.db2.gz SIHHNIVXFXQAPJ-NSHDSACASA-N 0 1 269.345 -0.125 10 0 CBAEMN NC(=O)CCN1CCC([N@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042762 303245286 /nfs/dbraw/zinc/24/52/86/303245286.db2.gz SIHHNIVXFXQAPJ-LLVKDONJSA-N 0 1 269.345 -0.125 10 0 CBAEMN CC(C)(C)NC(=O)CN1CC[C@H]2OCCN[C@H]2C1 ZINC000404002592 327930629 /nfs/dbraw/zinc/93/06/29/327930629.db2.gz NIWXUGWBWWFHCO-WDEREUQCSA-N 0 1 255.362 -0.036 10 0 CBAEMN COCCOCCC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000174315762 335152575 /nfs/dbraw/zinc/15/25/75/335152575.db2.gz ZMHTZTSPOSCHSB-QWHCGFSZSA-N 0 1 288.388 -0.047 10 0 CBAEMN CCNS(=O)(=O)N1CCN(C[C@H](C)O)[C@@H](CC)C1 ZINC000252692816 334385627 /nfs/dbraw/zinc/38/56/27/334385627.db2.gz WZAJSIRSSCEILB-QWRGUYRKSA-N 0 1 279.406 -0.382 10 0 CBAEMN CCCCNC(=O)CN1CC[C@H]2OCCN[C@@H]2C1 ZINC000403968798 334553731 /nfs/dbraw/zinc/55/37/31/334553731.db2.gz AOPOWYXRNSRRDJ-VXGBXAGGSA-N 0 1 255.362 -0.035 10 0 CBAEMN CCCNC(=O)NC(=O)CN1CC[C@H]2OCCN[C@@H]2C1 ZINC000403972277 334553866 /nfs/dbraw/zinc/55/38/66/334553866.db2.gz BWGPXMDVZXXVAY-GHMZBOCLSA-N 0 1 284.360 -0.715 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@H]2C1)NCC1CC1 ZINC000404016593 334557917 /nfs/dbraw/zinc/55/79/17/334557917.db2.gz RSIQFWAACRMWGI-RYUDHWBXSA-N 0 1 253.346 -0.425 10 0 CBAEMN O=C(CN1CSCC1=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000578014308 335460365 /nfs/dbraw/zinc/46/03/65/335460365.db2.gz IQOGBMMLHJGJPI-UWVGGRQHSA-N 0 1 285.369 -0.891 10 0 CBAEMN CCN(C(=O)CNCCNS(C)(=O)=O)C1CC1 ZINC000049292745 519915890 /nfs/dbraw/zinc/91/58/90/519915890.db2.gz GGOQIWFYSXPKSZ-UHFFFAOYSA-N 0 1 263.363 -0.864 10 0 CBAEMN C[NH2+]CCS(=O)(=O)[N-]c1cnn(CCOC)c1 ZINC000049630453 522016426 /nfs/dbraw/zinc/01/64/26/522016426.db2.gz IRNJZMWBSJKPKV-UHFFFAOYSA-N 0 1 262.335 -0.509 10 0 CBAEMN CC[C@H](C)N1CCN(C(=O)c2nc(N)n[nH]2)CC1 ZINC000055169841 523950815 /nfs/dbraw/zinc/95/08/15/523950815.db2.gz UYJMEHCNORLXQD-QMMMGPOBSA-N 0 1 252.322 -0.057 10 0 CBAEMN Cc1csc(=O)n1CCN1CCC[C@@](O)(C(N)=O)C1 ZINC000367013725 534774290 /nfs/dbraw/zinc/77/42/90/534774290.db2.gz BFIRPIJGGKIHCM-LBPRGKRZSA-N 0 1 285.369 -0.470 10 0 CBAEMN C[C@H](CN1CCCCC1)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000049501479 524332680 /nfs/dbraw/zinc/33/26/80/524332680.db2.gz AFGDRSDLXZUSLB-WOPDTQHZSA-N 0 1 276.402 -0.392 10 0 CBAEMN C[C@H](CNS(=O)(=O)c1cnc(N)nc1)N(C)C ZINC000050673069 524493608 /nfs/dbraw/zinc/49/36/08/524493608.db2.gz DGLZIDLXVAHFEO-SSDOTTSWSA-N 0 1 259.335 -0.713 10 0 CBAEMN C[C@@H](CN1CCCC1)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000049164751 524594296 /nfs/dbraw/zinc/59/42/96/524594296.db2.gz PHVWHLOPGQWQRZ-DCAQKATOSA-N 0 1 262.375 -0.782 10 0 CBAEMN C[C@H](NCC(=O)NCC(F)(F)F)C(=O)N(C)C ZINC000049309905 525303880 /nfs/dbraw/zinc/30/38/80/525303880.db2.gz AASPERJYLIXNAB-LURJTMIESA-N 0 1 255.240 -0.269 10 0 CBAEMN C[C@@H](NCC(=O)NCC(F)(F)F)C(=O)N(C)C ZINC000049309907 525409671 /nfs/dbraw/zinc/40/96/71/525409671.db2.gz AASPERJYLIXNAB-ZCFIWIBFSA-N 0 1 255.240 -0.269 10 0 CBAEMN O=S1(=O)C[C@@H](O)[C@H](NCCN2CCCCC2)C1 ZINC000049575103 527314144 /nfs/dbraw/zinc/31/41/44/527314144.db2.gz JGXNHVBPLRLZNH-GHMZBOCLSA-N 0 1 262.375 -0.780 10 0 CBAEMN Cn1ccn(Cc2nc(C(C)(C)N)no2)c(=O)c1=O ZINC000061797031 527413779 /nfs/dbraw/zinc/41/37/79/527413779.db2.gz YYAITLOSMDLFPS-UHFFFAOYSA-N 0 1 265.273 -0.828 10 0 CBAEMN O=C([O-])C[NH+]1CCN(S(=O)(=O)C[C@H]2CCCO2)CC1 ZINC000063155474 527611356 /nfs/dbraw/zinc/61/13/56/527611356.db2.gz MPERNGBQSYYVMK-SNVBAGLBSA-N 0 1 292.357 -0.803 10 0 CBAEMN CSCC[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000033963311 571747534 /nfs/dbraw/zinc/74/75/34/571747534.db2.gz AYIZHKDZYOSOGY-RKDXNWHRSA-N 0 1 286.357 -0.398 10 0 endogenous,in-man CBAEMN CSCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000033963312 571747888 /nfs/dbraw/zinc/74/78/88/571747888.db2.gz AYIZHKDZYOSOGY-DTWKUNHWSA-N 0 1 286.357 -0.398 10 0 endogenous,in-man CBAEMN CN(C)C(C)(C)CNC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125010052 582120609 /nfs/dbraw/zinc/12/06/09/582120609.db2.gz FABRZLAYKQROOJ-SNVBAGLBSA-N 0 1 291.417 -0.781 10 0 CBAEMN C[C@@H](NC(=O)c1ccco1)C(=O)NCc1c[nH]nn1 ZINC000398335195 582132197 /nfs/dbraw/zinc/13/21/97/582132197.db2.gz BCOUBLQNOWFWKZ-SSDOTTSWSA-N 0 1 263.257 -0.168 10 0 CBAEMN C[N@@H+]1CCO[C@@H](CN=c2nn[n-]n2Cc2ccccc2)C1 ZINC000892141954 584605758 /nfs/dbraw/zinc/60/57/58/584605758.db2.gz XDLVUBWBPAEKCM-ZDUSSCGKSA-N 0 1 288.355 -0.114 10 0 CBAEMN C[N@H+]1CCO[C@@H](CN=c2nn[n-]n2Cc2ccccc2)C1 ZINC000892141954 584605760 /nfs/dbraw/zinc/60/57/60/584605760.db2.gz XDLVUBWBPAEKCM-ZDUSSCGKSA-N 0 1 288.355 -0.114 10 0 CBAEMN CN1C[C@H](O)C[C@@]1(C)C(=O)NC[C@H](O)C(C)(C)C ZINC000901071941 584845086 /nfs/dbraw/zinc/84/50/86/584845086.db2.gz KVZGXVZSZWREQP-NRUUGDAUSA-N 0 1 258.362 -0.035 10 0 CBAEMN C[NH+](C)[C@H](CNC(=O)[C@H]([NH3+])CC(N)=O)c1ccccc1 ZINC000040802815 656005247 /nfs/dbraw/zinc/00/52/47/656005247.db2.gz JKLVNNWDZDOGDE-VXGBXAGGSA-N 0 1 278.356 -0.392 10 0 CBAEMN CCC[C@H](C(=O)NNC(=O)Cc1cc[nH]n1)N(C)C ZINC000186135988 656095445 /nfs/dbraw/zinc/09/54/45/656095445.db2.gz COMPUNPGUCVGAQ-SNVBAGLBSA-N 0 1 267.333 -0.170 10 0 CBAEMN COCCN1CCN(CN2C[C@H](OC)CC2=O)C[C@@H]1C ZINC000189136445 656097666 /nfs/dbraw/zinc/09/76/66/656097666.db2.gz CLQZAUWMIAUDAJ-QWHCGFSZSA-N 0 1 285.388 -0.156 10 0 CBAEMN Nc1ncc(S(=O)(=O)N2CCN3CCC[C@H]3C2)cn1 ZINC000250779782 656121935 /nfs/dbraw/zinc/12/19/35/656121935.db2.gz RCGZVEBQGGPWCH-VIFPVBQESA-N 0 1 283.357 -0.473 10 0 CBAEMN COC(=O)[C@@H]1CN([C@H](C)C(=O)NC(N)=O)C[C@@H]1C ZINC000251763433 656122522 /nfs/dbraw/zinc/12/25/22/656122522.db2.gz LYJOVXDEYNNBQU-XLPZGREQSA-N 0 1 257.290 -0.689 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@@H](O)c1ccc(F)cc1 ZINC000262231763 656129963 /nfs/dbraw/zinc/12/99/63/656129963.db2.gz GWPNATGHLHYUCS-GHMZBOCLSA-N 0 1 256.277 -0.051 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@H](O)c1cccc(F)c1 ZINC000262253461 656130070 /nfs/dbraw/zinc/13/00/70/656130070.db2.gz IUFYSSOJCUGAQD-MNOVXSKESA-N 0 1 256.277 -0.051 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1cccc(-n2cncn2)c1 ZINC000262365566 656131651 /nfs/dbraw/zinc/13/16/51/656131651.db2.gz WBMZJWXBFKDSQX-GFCCVEGCSA-N 0 1 275.312 -0.143 10 0 CBAEMN CCOC(=O)/C=C/CN1CCC[C@@](O)(C(N)=O)C1 ZINC000310946669 656144984 /nfs/dbraw/zinc/14/49/84/656144984.db2.gz XUHICDKSRBKEPL-PYEVWLCESA-N 0 1 256.302 -0.582 10 0 CBAEMN CO[C@@H](CN[C@@H]1CS(=O)(=O)C[C@H]1O)C1CCCC1 ZINC000700417162 656176291 /nfs/dbraw/zinc/17/62/91/656176291.db2.gz AESWGZDEYLGKPR-UTUOFQBUSA-N 0 1 277.386 -0.061 10 0 CBAEMN O=S1(=O)C[C@@H](O)[C@H](N[C@@H]2CO[C@@H](C3CC3)C2)C1 ZINC000700616636 656176702 /nfs/dbraw/zinc/17/67/02/656176702.db2.gz SJBYTYBXGIFDSK-LNFKQOIKSA-N 0 1 261.343 -0.699 10 0 CBAEMN COC[C@@]1(C(=O)NC[C@@H](O)C(F)(F)F)CNCCO1 ZINC000710749119 656201067 /nfs/dbraw/zinc/20/10/67/656201067.db2.gz WVGLEKTYDQYTJQ-VXNVDRBHSA-N 0 1 286.250 -0.969 10 0 CBAEMN COC[C@]1(C(=O)N2CCn3ccnc3C2)CNCCO1 ZINC000710805572 656203603 /nfs/dbraw/zinc/20/36/03/656203603.db2.gz HGLKYNUTYQLYEV-ZDUSSCGKSA-N 0 1 280.328 -0.770 10 0 CBAEMN COC[C@@]1(C(=O)NC[C@@H](O)C(C)(C)C)CNCCO1 ZINC000710854047 656205544 /nfs/dbraw/zinc/20/55/44/656205544.db2.gz SOEFLWCYFKPHDF-ZWNOBZJWSA-N 0 1 274.361 -0.485 10 0 CBAEMN COC[C@]1(C(=O)[O-])CCC[N@H+]1CCn1cnnn1 ZINC000712585340 656210800 /nfs/dbraw/zinc/21/08/00/656210800.db2.gz FWIAIWPZUHYXRN-JTQLQIEISA-N 0 1 255.278 -0.761 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)CCC(N)=O)C[C@@H]1C ZINC000906816647 656402442 /nfs/dbraw/zinc/40/24/42/656402442.db2.gz UVMVCRZNAOWTAK-UWVGGRQHSA-N 0 1 257.334 -0.835 10 0 CBAEMN CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(C[C@@H](O)[C@H](C)O)C1 ZINC000930398627 659276891 /nfs/dbraw/zinc/27/68/91/659276891.db2.gz XYDLVMQJDFFOHW-ZDEQEGDKSA-N 0 1 286.372 -0.560 10 0 CBAEMN CN(C)[C@@H]1CCN(C(=O)NC[C@H]2CCCS2(=O)=O)C1 ZINC000124479674 187139406 /nfs/dbraw/zinc/13/94/06/187139406.db2.gz QVOJDROFQABDCS-GHMZBOCLSA-N 0 1 289.401 -0.091 10 0 CBAEMN NCC(=O)NCC(=O)N[C@H]1CCO[C@H]1c1ccccc1 ZINC000125060446 187167965 /nfs/dbraw/zinc/16/79/65/187167965.db2.gz GATOTQMEMJQWNG-FZMZJTMJSA-N 0 1 277.324 -0.292 10 0 CBAEMN COC[C@H](O)C[N@H+]1CCCN(c2cccnn2)CC1 ZINC000126618377 187251494 /nfs/dbraw/zinc/25/14/94/187251494.db2.gz MCDQDSPNLLIWKV-GFCCVEGCSA-N 0 1 266.345 -0.004 10 0 CBAEMN Cc1nn[nH]c1C(=O)N1CCC2(C[NH2+][C@@H](C(=O)[O-])C2)CC1 ZINC000091452542 180159742 /nfs/dbraw/zinc/15/97/42/180159742.db2.gz NJYDEARRJLQPDM-SECBINFHSA-N 0 1 293.327 -0.218 10 0 CBAEMN NC(=O)[C@H]1COCCN1C(=O)c1cc(C2CC2)[nH]n1 ZINC000091782026 180253425 /nfs/dbraw/zinc/25/34/25/180253425.db2.gz IRMKVBFBRSYBQX-SNVBAGLBSA-N 0 1 264.285 -0.387 10 0 CBAEMN O=C([O-])[C@@H]1[C@@H](O)C[N@@H+](Cc2ccccc2)C[C@H]1O ZINC000106820693 186137897 /nfs/dbraw/zinc/13/78/97/186137897.db2.gz VNQGPDAVAPTGFG-GDNZZTSVSA-N 0 1 251.282 -0.075 10 0 CBAEMN Cn1cc(N2CC[C@H](NC[C@@H]3CN(C)CCO3)C2=O)cn1 ZINC000111229664 186372540 /nfs/dbraw/zinc/37/25/40/186372540.db2.gz ZKHRTNCBVYIMGR-OLZOCXBDSA-N 0 1 293.371 -0.554 10 0 CBAEMN C[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)N1CCCC1 ZINC000034936771 351386028 /nfs/dbraw/zinc/38/60/28/351386028.db2.gz LNYYEQFSJRGWCY-UWVGGRQHSA-N 0 1 260.359 -0.226 10 0 CBAEMN C[C@@H](N[C@@H](C)c1ccc(S(N)(=O)=O)cc1)C(N)=O ZINC000035018207 351386314 /nfs/dbraw/zinc/38/63/14/351386314.db2.gz KIRGEHWQUXFFID-JGVFFNPUSA-N 0 1 271.342 -0.142 10 0 CBAEMN [NH3+]CCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000013542856 351337291 /nfs/dbraw/zinc/33/72/91/351337291.db2.gz CJPDNTRZYRLPKB-VIFPVBQESA-N 0 1 254.290 -0.349 10 0 CBAEMN CN(C)C(=O)[C@H]1CCCN1CCCS(N)(=O)=O ZINC000075639002 351669624 /nfs/dbraw/zinc/66/96/24/351669624.db2.gz PIKAWANILRHDOU-SECBINFHSA-N 0 1 263.363 -0.782 10 0 CBAEMN C[C@@H](O)CN1CCN(CC(=O)Nc2nncs2)C[C@H]1C ZINC000105823990 351791768 /nfs/dbraw/zinc/79/17/68/351791768.db2.gz FLZIOVATTROXIH-NXEZZACHSA-N 0 1 299.400 -0.137 10 0 CBAEMN CC[C@@H]1CN(CC(=O)N2CCNC2=O)CCN1C[C@@H](C)O ZINC000105825687 351791915 /nfs/dbraw/zinc/79/19/15/351791915.db2.gz AODWDPLDJWUDIB-VXGBXAGGSA-N 0 1 298.387 -0.685 10 0 CBAEMN COCCN1CCN(C[C@H](O)CN2CCCC2=O)C[C@@H]1C ZINC000111690400 351805005 /nfs/dbraw/zinc/80/50/05/351805005.db2.gz KBUCNIXASOICIF-KBPBESRZSA-N 0 1 299.415 -0.378 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1ccc2nccnc2n1 ZINC000094726265 351765319 /nfs/dbraw/zinc/76/53/19/351765319.db2.gz XDCWGHYSYZNSAZ-UHFFFAOYSA-N 0 1 286.339 -0.107 10 0 CBAEMN Cc1ccc(S(=O)(=O)N2CC[NH2+]C[C@@H]2C(=O)[O-])nc1 ZINC000095069030 351766891 /nfs/dbraw/zinc/76/68/91/351766891.db2.gz LKVJXELDEXFRMN-SECBINFHSA-N 0 1 285.325 -0.563 10 0 CBAEMN O=C([O-])[C@H]1C[NH2+]CCN1S(=O)(=O)Cc1cccnc1 ZINC000095073818 351767622 /nfs/dbraw/zinc/76/76/22/351767622.db2.gz PYGRGSFWPJDTTR-SNVBAGLBSA-N 0 1 285.325 -0.730 10 0 CBAEMN CC(C)(C)OC[C@H](O)CN1CC[C@H](NS(C)(=O)=O)C1 ZINC000116994853 351824577 /nfs/dbraw/zinc/82/45/77/351824577.db2.gz MTVRNRAPLULADL-WDEREUQCSA-N 0 1 294.417 -0.214 10 0 CBAEMN CC(C)(C)OC[C@@H](O)CN1CC[C@H](NS(C)(=O)=O)C1 ZINC000116994855 351825273 /nfs/dbraw/zinc/82/52/73/351825273.db2.gz MTVRNRAPLULADL-QWRGUYRKSA-N 0 1 294.417 -0.214 10 0 CBAEMN CCN1CCC[C@H](NC(=O)C(=O)Nc2ccn(C)n2)C1 ZINC000122190406 187020123 /nfs/dbraw/zinc/02/01/23/187020123.db2.gz XJRFBRHLMIKOOZ-JTQLQIEISA-N 0 1 279.344 -0.041 10 0 CBAEMN C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)CN1CC(=O)NC1=O ZINC000113445171 351813713 /nfs/dbraw/zinc/81/37/13/351813713.db2.gz YOSCDEHTQKJNJH-NXEZZACHSA-N 0 1 280.328 -0.767 10 0 CBAEMN CC[C@](C)(O)CN1CCN(CC(=O)NCCOC)CC1 ZINC000123229652 351853858 /nfs/dbraw/zinc/85/38/58/351853858.db2.gz HSEQEUHGYJSURL-AWEZNQCLSA-N 0 1 287.404 -0.472 10 0 CBAEMN CC(C)C(=O)NCCN(C)C[C@H](O)CN1CCCC1=O ZINC000157549800 351956406 /nfs/dbraw/zinc/95/64/06/351956406.db2.gz LWKZDXUCIVTYIQ-LBPRGKRZSA-N 0 1 285.388 -0.326 10 0 CBAEMN CCN(CC)C(=O)N1CCN(C(=O)[C@H](N)COC)CC1 ZINC000159350133 351962391 /nfs/dbraw/zinc/96/23/91/351962391.db2.gz PPZKCAUUZLCYTJ-LLVKDONJSA-N 0 1 286.376 -0.434 10 0 CBAEMN NS(=O)(=O)CCCN1CCCN(c2cccnn2)CC1 ZINC000171549190 352012208 /nfs/dbraw/zinc/01/22/08/352012208.db2.gz KPQAZEVXPDRDQF-UHFFFAOYSA-N 0 1 299.400 -0.333 10 0 CBAEMN CNC(=O)CN(C)c1nc[nH]c(=O)c1Br ZINC000162803996 351979940 /nfs/dbraw/zinc/97/99/40/351979940.db2.gz OCLMVWJHDLNMNG-UHFFFAOYSA-N 0 1 275.106 -0.285 10 0 CBAEMN O=c1[nH]cnc(NCCO)c1I ZINC000165180402 351986106 /nfs/dbraw/zinc/98/61/06/351986106.db2.gz OKXKCBDMABIANG-UHFFFAOYSA-N 0 1 281.053 -0.221 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(c2cnccn2)CC1 ZINC000167878222 351990615 /nfs/dbraw/zinc/99/06/15/351990615.db2.gz MYJHEXDOYJSKAU-JTQLQIEISA-N 0 1 265.317 -0.901 10 0 CBAEMN COC[C@@H](N)C(=O)N(C)CC(=O)Nc1cc(C)on1 ZINC000167867784 351990661 /nfs/dbraw/zinc/99/06/61/351990661.db2.gz GGQNCDBKNLLYRO-MRVPVSSYSA-N 0 1 270.289 -0.646 10 0 CBAEMN COC[C@H](N)C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 ZINC000167918673 351990887 /nfs/dbraw/zinc/99/08/87/351990887.db2.gz YJXYLIGJAQRMQW-VIFPVBQESA-N 0 1 287.341 -0.445 10 0 CBAEMN NC(=O)NC(=O)CCCN1CCO[C@H](Cn2cccn2)C1 ZINC000171607520 352013781 /nfs/dbraw/zinc/01/37/81/352013781.db2.gz MIWXMVHYCBWCKT-NSHDSACASA-N 0 1 295.343 -0.441 10 0 CBAEMN CCOCCS(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000170873497 352004291 /nfs/dbraw/zinc/00/42/91/352004291.db2.gz SXHVOWCNPNCUID-SNVBAGLBSA-N 0 1 250.364 -0.011 10 0 CBAEMN CCOCCNC(=O)CN1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000175987315 352062315 /nfs/dbraw/zinc/06/23/15/352062315.db2.gz NPRYRUGCMQIMLJ-NSHDSACASA-N 0 1 297.359 -0.361 10 0 CBAEMN C[C@@H]1CN(CC(=O)N(C)C)C[C@@H]1N1CCOCC1 ZINC000177232270 352071052 /nfs/dbraw/zinc/07/10/52/352071052.db2.gz CHYJWXFVEHHZNJ-NEPJUHHUSA-N 0 1 255.362 -0.273 10 0 CBAEMN CCc1nc2n(n1)C[C@H](NC(=O)CN(C)C)CC2 ZINC000172284479 352024187 /nfs/dbraw/zinc/02/41/87/352024187.db2.gz PWRKBZSBXUVBCC-SECBINFHSA-N 0 1 251.334 -0.167 10 0 CBAEMN Cc1nc([C@@H]2CN(C(=O)CN3CCCC3=O)CCO2)n[nH]1 ZINC000173533918 352037901 /nfs/dbraw/zinc/03/79/01/352037901.db2.gz NEQMXSYFRAIKDJ-JTQLQIEISA-N 0 1 293.327 -0.365 10 0 CBAEMN CCc1nc([C@H]2CN(C(=O)COC)CCO2)n[nH]1 ZINC000173567180 352038863 /nfs/dbraw/zinc/03/88/63/352038863.db2.gz SPMAQMOTGYYWSD-MRVPVSSYSA-N 0 1 254.290 -0.087 10 0 CBAEMN Cc1nc([C@@H]2CN(C(=O)[C@H]3CNC(=O)C3)CCO2)n[nH]1 ZINC000173540299 352039799 /nfs/dbraw/zinc/03/97/99/352039799.db2.gz BMHWSUIQQXGUGV-BDAKNGLRSA-N 0 1 279.300 -0.851 10 0 CBAEMN CC(C)CCNC(=O)[C@H](C)N1C[C@H](O)C[C@@H]1CO ZINC000184716913 352113294 /nfs/dbraw/zinc/11/32/94/352113294.db2.gz IDQCJVBAJHZZBQ-QJPTWQEYSA-N 0 1 258.362 -0.035 10 0 CBAEMN Cn1cc(C(=O)C(=O)N2CCN3CCC[C@H]3C2)cn1 ZINC000195188641 352222375 /nfs/dbraw/zinc/22/23/75/352222375.db2.gz ZWYUYNGJZUXJAQ-NSHDSACASA-N 0 1 262.313 -0.091 10 0 CBAEMN O=C(CCN1C(=O)CCC1=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000195320461 352224602 /nfs/dbraw/zinc/22/46/02/352224602.db2.gz XGALFMXZVINNDA-NSHDSACASA-N 0 1 279.340 -0.168 10 0 CBAEMN O=C(CN1CC[C@H](CCO)C1)NC(=O)NC1CC1 ZINC000227572297 352258039 /nfs/dbraw/zinc/25/80/39/352258039.db2.gz ZGCXSGFXKGQHLK-SECBINFHSA-N 0 1 255.318 -0.321 10 0 CBAEMN O=C(CN1CC[C@H](CCO)C1)NC[C@@H]1CCCO1 ZINC000227576553 352258368 /nfs/dbraw/zinc/25/83/68/352258368.db2.gz ZUVCAFXPLJMUFY-NEPJUHHUSA-N 0 1 256.346 -0.014 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)Cc2ccn(C)n2)C[C@@H]1C ZINC000248414246 352351214 /nfs/dbraw/zinc/35/12/14/352351214.db2.gz GUTNSUQKTOVMKV-RYUDHWBXSA-N 0 1 280.372 -0.124 10 0 CBAEMN COC(=O)[C@@H]1C[C@H]1C(=O)N(C)C[C@@H](C)c1nn[nH]n1 ZINC000248423568 352351462 /nfs/dbraw/zinc/35/14/62/352351462.db2.gz FMKLHSLATCIMMX-BWZBUEFSSA-N 0 1 267.289 -0.429 10 0 CBAEMN CCCCOC[C@H](O)CN1CC[C@@H](NS(C)(=O)=O)C1 ZINC000248663481 352354713 /nfs/dbraw/zinc/35/47/13/352354713.db2.gz ZRAUHMACJAOHOO-VXGBXAGGSA-N 0 1 294.417 -0.213 10 0 CBAEMN CCN(C)S(=O)(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000245470736 352321824 /nfs/dbraw/zinc/32/18/24/352321824.db2.gz WSZXYCWDMIPMOF-SECBINFHSA-N 0 1 289.361 -0.317 10 0 CBAEMN CCNC(=O)NC(=O)CN1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000246309710 352331788 /nfs/dbraw/zinc/33/17/88/352331788.db2.gz CKHGXHQOTXKXDQ-NEPJUHHUSA-N 0 1 298.387 -0.515 10 0 CBAEMN C[C@H]1CN(CC(=O)NC2CC2)C[C@H]1N1CCOCC1 ZINC000246364677 352332020 /nfs/dbraw/zinc/33/20/20/352332020.db2.gz GZCJWKFIFJRXIB-WCQYABFASA-N 0 1 267.373 -0.083 10 0 CBAEMN COCCCNC(=O)[C@H](C)N1CC[C@@H](N2CCOCC2)C1 ZINC000247015091 352341188 /nfs/dbraw/zinc/34/11/88/352341188.db2.gz OUAXACCZOAJUFE-UONOGXRCSA-N 0 1 299.415 -0.066 10 0 CBAEMN CCNC(=O)NC(=O)[C@@H](C)N1CC[C@H](CCO)C1 ZINC000252895032 352380910 /nfs/dbraw/zinc/38/09/10/352380910.db2.gz XWIUPHKZNZYKJQ-NXEZZACHSA-N 0 1 257.334 -0.075 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@@](C)(c2cnn(C)c2)C1 ZINC000262232062 352411357 /nfs/dbraw/zinc/41/13/57/352411357.db2.gz GYQQWYLBERQWCG-DGCLKSJQSA-N 0 1 282.344 -0.532 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@](C)(c2cnn(C)c2)C1 ZINC000262232069 352411634 /nfs/dbraw/zinc/41/16/34/352411634.db2.gz GYQQWYLBERQWCG-YPMHNXCESA-N 0 1 282.344 -0.532 10 0 CBAEMN CC[C@@H]1CN(C(=O)[C@H]2NCCO[C@@H]2C)CCN1C[C@H](C)O ZINC000262251955 352412242 /nfs/dbraw/zinc/41/22/42/352412242.db2.gz LPBMIQHQHLBIQN-DGAVXFQQSA-N 0 1 299.415 -0.333 10 0 CBAEMN COC[C@@H](N)C(=O)NCCNC(=O)c1cccc(C)c1 ZINC000262259970 352412525 /nfs/dbraw/zinc/41/25/25/352412525.db2.gz JHROVBDAXTXDSG-GFCCVEGCSA-N 0 1 279.340 -0.185 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H]1CCCN(c2cnn(C)c2)C1=O ZINC000262262494 352412735 /nfs/dbraw/zinc/41/27/35/352412735.db2.gz UPAATMLLTBXHKM-MNOVXSKESA-N 0 1 295.343 -0.995 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(=O)NCCc1ccccc1 ZINC000262265577 352413575 /nfs/dbraw/zinc/41/35/75/352413575.db2.gz JWOCPZLQSGKBMX-GFCCVEGCSA-N 0 1 279.340 -0.565 10 0 CBAEMN COC[C@H](N)C(=O)NCC(=O)NCCc1ccccc1 ZINC000262265580 352413617 /nfs/dbraw/zinc/41/36/17/352413617.db2.gz JWOCPZLQSGKBMX-LBPRGKRZSA-N 0 1 279.340 -0.565 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(C(=O)c2ccccn2)CC1 ZINC000262280400 352413627 /nfs/dbraw/zinc/41/36/27/352413627.db2.gz LPBADKFUSVWPIC-NSHDSACASA-N 0 1 292.339 -0.660 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CCCN(c2ccn(C)n2)C1=O ZINC000262272786 352413647 /nfs/dbraw/zinc/41/36/47/352413647.db2.gz KQZCEAYGVPVXMV-VHSXEESVSA-N 0 1 295.343 -0.995 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(=O)N1CCc2ccccc21 ZINC000262311023 352415332 /nfs/dbraw/zinc/41/53/32/352415332.db2.gz BVAHEMJASUPRKI-LLVKDONJSA-N 0 1 277.324 -0.334 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CCN(CC(F)(F)F)C1=O ZINC000262312017 352415662 /nfs/dbraw/zinc/41/56/62/352415662.db2.gz PEOVNSMVCGNYDU-NKWVEPMBSA-N 0 1 283.250 -0.761 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN([C@@H](C)CC(=O)OC)CC1 ZINC000262320889 352416200 /nfs/dbraw/zinc/41/62/00/352416200.db2.gz QITVMZLADRAMHI-WDEREUQCSA-N 0 1 287.360 -0.944 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN([C@H](C)CC(=O)OC)CC1 ZINC000262320881 352416240 /nfs/dbraw/zinc/41/62/40/352416240.db2.gz QITVMZLADRAMHI-GHMZBOCLSA-N 0 1 287.360 -0.944 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1ccc(N(C)C)nc1 ZINC000262338793 352417562 /nfs/dbraw/zinc/41/75/62/352417562.db2.gz SLQBYKVTJPPTDK-SNVBAGLBSA-N 0 1 252.318 -0.263 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCCN(Cc2cnn(C)c2)CC1 ZINC000262350091 352418165 /nfs/dbraw/zinc/41/81/65/352418165.db2.gz UIRMXUFIOCPPEQ-CYBMUJFWSA-N 0 1 295.387 -0.572 10 0 CBAEMN CCOCCN1CCN(C(=O)[C@@H](N)COC)CC1 ZINC000262379056 352418980 /nfs/dbraw/zinc/41/89/80/352418980.db2.gz XPANDJRGVUVUSR-NSHDSACASA-N 0 1 259.350 -0.859 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H](C)C(=O)NCc1ccccc1 ZINC000262374326 352419580 /nfs/dbraw/zinc/41/95/80/352419580.db2.gz WZRQVMSDTNOONG-CMPLNLGQSA-N 0 1 279.340 -0.219 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)CCn2ccnn2)C1 ZINC000262667720 352430742 /nfs/dbraw/zinc/43/07/42/352430742.db2.gz OBEMLXWOAJJSAT-UHFFFAOYSA-N 0 1 295.343 -0.278 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)C2(C(=O)NC)CC2)C1 ZINC000262695967 352431223 /nfs/dbraw/zinc/43/12/23/352431223.db2.gz GICVJDGHITUNRY-UHFFFAOYSA-N 0 1 297.355 -0.434 10 0 CBAEMN CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]CC[C@H](C)[NH3+] ZINC000262764877 352433604 /nfs/dbraw/zinc/43/36/04/352433604.db2.gz TYHXWTQRXVLQQJ-ZETCQYMHSA-N 0 1 290.345 -0.398 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000262165434 352407860 /nfs/dbraw/zinc/40/78/60/352407860.db2.gz AIEMGLFLNCMACX-CHWSQXEVSA-N 0 1 296.371 -0.299 10 0 CBAEMN O=C1CN[C@@]2(CCN(Cc3ccccc3)C2)C(=O)N1 ZINC000306198107 352752385 /nfs/dbraw/zinc/75/23/85/352752385.db2.gz VFNCYEMBWMNFDR-CQSZACIVSA-N 0 1 259.309 -0.123 10 0 CBAEMN N[C@H]1CN(CCn2cc(Br)cn2)C1=O ZINC000306566254 352753368 /nfs/dbraw/zinc/75/33/68/352753368.db2.gz SBGCUEKUSMBWHH-ZETCQYMHSA-N 0 1 259.107 -0.185 10 0 CBAEMN N[C@@H]1CN(CCn2cc(Br)cn2)C1=O ZINC000306566253 352753483 /nfs/dbraw/zinc/75/34/83/352753483.db2.gz SBGCUEKUSMBWHH-SSDOTTSWSA-N 0 1 259.107 -0.185 10 0 CBAEMN CN(C)CC(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1 ZINC000328639007 352786451 /nfs/dbraw/zinc/78/64/51/352786451.db2.gz PIGMIIINMINRPB-JTQLQIEISA-N 0 1 251.334 -0.214 10 0 CBAEMN COC(=O)[C@H](CC(C)C)N1CCC[C@@](O)(C(N)=O)C1 ZINC000352371490 353482476 /nfs/dbraw/zinc/48/24/76/353482476.db2.gz JGTHBPKKWURAGR-GWCFXTLKSA-N 0 1 272.345 -0.114 10 0 CBAEMN CO[C@@H](C)CS(=O)(=O)N1CCOC[C@H]1c1nnc[nH]1 ZINC000375178300 353755186 /nfs/dbraw/zinc/75/51/86/353755186.db2.gz BSMQSNTYFNJJEC-IUCAKERBSA-N 0 1 290.345 -0.457 10 0 CBAEMN C[C@@H]1C[C@@H](O)CN(CC(=O)NC[C@@H]2CCCO2)C1 ZINC000401748840 353803673 /nfs/dbraw/zinc/80/36/73/353803673.db2.gz PBZFHEXSIICKSU-UTUOFQBUSA-N 0 1 256.346 -0.016 10 0 CBAEMN CC(C)(C)NC(=O)CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000404002591 353804754 /nfs/dbraw/zinc/80/47/54/353804754.db2.gz NIWXUGWBWWFHCO-QWRGUYRKSA-N 0 1 255.362 -0.036 10 0 CBAEMN CCN(CC)S(=O)(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404200636 353805532 /nfs/dbraw/zinc/80/55/32/353805532.db2.gz PJOWYHLSVQYNPN-GHMZBOCLSA-N 0 1 277.390 -0.364 10 0 CBAEMN O=C(c1ncccc1[O-])N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000404225386 353806511 /nfs/dbraw/zinc/80/65/11/353806511.db2.gz NFWMJXQAWSHUCN-MWLCHTKSSA-N 0 1 263.297 -0.010 10 0 CBAEMN CCCC(=O)N[C@@H]1CCCN(C(=O)[C@@H](N)COC)C1 ZINC000262308009 137713739 /nfs/dbraw/zinc/71/37/39/137713739.db2.gz OSBYEMKQAPUNCC-MNOVXSKESA-N 0 1 271.361 -0.133 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@H](O)c1cc(OC)cc(OC)c1 ZINC000262289912 137714031 /nfs/dbraw/zinc/71/40/31/137714031.db2.gz MWTDEYZOPIKJRD-STQMWFEESA-N 0 1 298.339 -0.173 10 0 CBAEMN CC(=O)O[C@H]1[C@H](N)OC[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000584623752 355033778 /nfs/dbraw/zinc/03/37/78/355033778.db2.gz GITCHZVOIYKCQI-UKKRHICBSA-N 0 1 275.257 -0.904 10 0 CBAEMN COC[C@@H](N)C(=O)NC1CCC(C(=O)OC)CC1 ZINC000592134417 355133965 /nfs/dbraw/zinc/13/39/65/355133965.db2.gz UAZWIEORWWBORA-UDNWOFFPSA-N 0 1 258.318 -0.192 10 0 CBAEMN CN1CC[C@@H]2OCCN(C(=O)C3(O)CCOCC3)[C@H]2C1 ZINC000329191188 283084547 /nfs/dbraw/zinc/08/45/47/283084547.db2.gz QKKVUMUTBFPWBQ-RYUDHWBXSA-N 0 1 284.356 -0.541 10 0 CBAEMN NS(=O)(=O)N1c2ccccc2CC[C@H]1c1nn[nH]n1 ZINC000616670634 356108905 /nfs/dbraw/zinc/10/89/05/356108905.db2.gz XMJHMPNSXDPCGF-VIFPVBQESA-N 0 1 280.313 -0.103 10 0 CBAEMN NS(=O)(=O)N1C[C@H](c2nnc[nH]2)Nc2ccccc21 ZINC000616692183 356109051 /nfs/dbraw/zinc/10/90/51/356109051.db2.gz RSSFDEPLLSGUNL-MRVPVSSYSA-N 0 1 280.313 -0.019 10 0 CBAEMN NS(=O)(=O)[C@H]1CNCCN1Cc1ccccc1 ZINC000616637097 356103947 /nfs/dbraw/zinc/10/39/47/356103947.db2.gz SFALGKLZBMTLNW-NSHDSACASA-N 0 1 255.343 -0.294 10 0 CBAEMN CN1CCOC[C@@H]1C(=O)N1CCC[C@@H](c2nc[nH]n2)C1 ZINC000329000907 202146593 /nfs/dbraw/zinc/14/65/93/202146593.db2.gz XLFHNMYFDUBFGY-GHMZBOCLSA-N 0 1 279.344 -0.159 10 0 CBAEMN O=C(N[C@H]1CCOC[C@@H]1O)c1ccc2[nH]nnc2c1 ZINC000629226405 356758387 /nfs/dbraw/zinc/75/83/87/356758387.db2.gz JDFPQGLGQDLTOR-ONGXEEELSA-N 0 1 262.269 -0.163 10 0 CBAEMN CO[C@@H]1CN(C(=O)[C@H]2CCc3[nH]nnc3C2)C[C@H]1OC ZINC000329119458 202196580 /nfs/dbraw/zinc/19/65/80/202196580.db2.gz JTPLWRVFOWXWCU-XXILOJSOSA-N 0 1 280.328 -0.218 10 0 CBAEMN CO[C@@H]1CN(C(=O)[C@H]2CCc3nn[nH]c3C2)C[C@H]1OC ZINC000329119458 202196583 /nfs/dbraw/zinc/19/65/83/202196583.db2.gz JTPLWRVFOWXWCU-XXILOJSOSA-N 0 1 280.328 -0.218 10 0 CBAEMN C[C@H]1C[N@@H+](C2CCN(Cc3nc(=O)n(C)[n-]3)CC2)CCO1 ZINC000329291007 202269322 /nfs/dbraw/zinc/26/93/22/202269322.db2.gz QPQLYTZEXBLYOZ-NSHDSACASA-N 0 1 295.387 -0.207 10 0 CBAEMN C[C@H]1C[N@H+](C2CCN(Cc3nc(=O)n(C)[n-]3)CC2)CCO1 ZINC000329291007 202269323 /nfs/dbraw/zinc/26/93/23/202269323.db2.gz QPQLYTZEXBLYOZ-NSHDSACASA-N 0 1 295.387 -0.207 10 0 CBAEMN O=c1ccnc2sc(NC[C@@H]3CN4CCN3CC4)nn21 ZINC000301779913 201191450 /nfs/dbraw/zinc/19/14/50/201191450.db2.gz MWTYHKWAVGTXCV-SECBINFHSA-N 0 1 292.368 -0.437 10 0 CBAEMN CC(=O)NC[C@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O ZINC000077263823 372770741 /nfs/dbraw/zinc/77/07/41/372770741.db2.gz WKHKLLLHIZFUGZ-UPJWGTAASA-N 0 1 265.313 -0.564 10 0 CBAEMN C[C@@H]1CN(C(=O)[C@H]2CCCc3[nH]ncc32)C[C@@H](C(N)=O)O1 ZINC000157522184 372809955 /nfs/dbraw/zinc/80/99/55/372809955.db2.gz RKBRCTDJSFLZSH-PTRXPTGYSA-N 0 1 292.339 -0.069 10 0 CBAEMN NC(=O)c1cccc(C[N@H+]2C[C@@H](O)C[C@@H]2CO)c1 ZINC000179175163 372842700 /nfs/dbraw/zinc/84/27/00/372842700.db2.gz ZLTXTJDAJXXCFE-NEPJUHHUSA-N 0 1 250.298 -0.287 10 0 CBAEMN NC(=O)c1cccc(CN2C[C@@H](O)C[C@@H]2CO)c1 ZINC000179175163 372842704 /nfs/dbraw/zinc/84/27/04/372842704.db2.gz ZLTXTJDAJXXCFE-NEPJUHHUSA-N 0 1 250.298 -0.287 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@H](C(F)(F)F)C1 ZINC000646054194 374736515 /nfs/dbraw/zinc/73/65/15/374736515.db2.gz OGFVGVBOVKAAMF-RQJHMYQMSA-N 0 1 256.224 -0.250 10 0 CBAEMN CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]CCC[NH3+] ZINC000051355198 184566036 /nfs/dbraw/zinc/56/60/36/184566036.db2.gz XMYICSGZLHANJA-UHFFFAOYSA-N 0 1 276.318 -0.787 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000262481832 285383292 /nfs/dbraw/zinc/38/32/92/285383292.db2.gz ZPBZMFIWFKUXBH-MNOVXSKESA-N 0 1 267.333 -0.510 10 0 CBAEMN COC[C@H](N)C(=O)N1CC[C@@](O)(C(F)(F)F)C1 ZINC000261548220 285383917 /nfs/dbraw/zinc/38/39/17/285383917.db2.gz JCUNHBBTWKIQPB-XPUUQOCRSA-N 0 1 256.224 -0.514 10 0 CBAEMN Cc1nc(N2CCC([NH3+])CC2)[n-]c(=O)c1CCO ZINC000057329854 134438873 /nfs/dbraw/zinc/43/88/73/134438873.db2.gz QQGLROJLFJVNHY-UHFFFAOYSA-N 0 1 252.318 -0.459 10 0 CBAEMN C[C@H](c1ccccn1)S(=O)(=O)N1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000095068099 299659008 /nfs/dbraw/zinc/65/90/08/299659008.db2.gz IIFDAHKDBBSACU-MWLCHTKSSA-N 0 1 299.352 -0.169 10 0 CBAEMN C[C@H](C(=O)N(C)C)N1CC[C@@H](N2CCOCC2)C1 ZINC000247186731 289244032 /nfs/dbraw/zinc/24/40/32/289244032.db2.gz SJJCEOLYXMUVQI-VXGBXAGGSA-N 0 1 255.362 -0.130 10 0 CBAEMN CC[N@H+]1CCC[C@H]1CNS(=O)(=O)CC(=O)[O-] ZINC000020245115 171098500 /nfs/dbraw/zinc/09/85/00/171098500.db2.gz DOEQKEIQYHKASY-QMMMGPOBSA-N 0 1 250.320 -0.525 10 0 CBAEMN CS(=O)(=O)CC[C@H](N)C(=O)N1CCSCC1 ZINC000020257276 171111365 /nfs/dbraw/zinc/11/13/65/171111365.db2.gz WNRNIKNMFUMDMM-QMMMGPOBSA-N 0 1 266.388 -0.676 10 0 CBAEMN O=S1(=O)CC[C@@H](Nc2ncnc3[nH]cnc32)C1 ZINC000021058362 171296187 /nfs/dbraw/zinc/29/61/87/171296187.db2.gz VKWSHRAGDLLBMV-ZCFIWIBFSA-N 0 1 253.287 -0.048 10 0 CBAEMN CN(C)c1ncc(CN[C@H]2COC[C@H]2n2ccnn2)cn1 ZINC000284812333 196136566 /nfs/dbraw/zinc/13/65/66/196136566.db2.gz NMIYGJMNHWTRHU-NWDGAFQWSA-N 0 1 289.343 -0.136 10 0 CBAEMN CC(C)NC(=O)CN[C@@H](C)C(=O)N1CCOCC1 ZINC000035140973 172008416 /nfs/dbraw/zinc/00/84/16/172008416.db2.gz ICJYLJYTJHRKHN-JTQLQIEISA-N 0 1 257.334 -0.652 10 0 CBAEMN CCC[C@@H](C)NC(=O)[C@H](C)NCCNS(C)(=O)=O ZINC000035207971 172052691 /nfs/dbraw/zinc/05/26/91/172052691.db2.gz OFUBCKWLUBAFCJ-ZJUUUORDSA-N 0 1 279.406 -0.182 10 0 CBAEMN CC[C@@H](C)NC(=O)[C@H](C)NCCNS(C)(=O)=O ZINC000035207957 172053204 /nfs/dbraw/zinc/05/32/04/172053204.db2.gz HZYKUEUOKXQLDW-BDAKNGLRSA-N 0 1 265.379 -0.572 10 0 CBAEMN CC(=O)NCCNC(=O)C[N@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000035296812 172109839 /nfs/dbraw/zinc/10/98/39/172109839.db2.gz NUFWFTLIESPIEN-JTQLQIEISA-N 0 1 271.317 -0.965 10 0 CBAEMN CNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035297299 172111095 /nfs/dbraw/zinc/11/10/95/172111095.db2.gz HHKXSYUBKWIYFE-HTQZYQBOSA-N 0 1 257.290 -0.230 10 0 CBAEMN CNC(=O)NC(=O)[C@@H](C)[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035297299 172111097 /nfs/dbraw/zinc/11/10/97/172111097.db2.gz HHKXSYUBKWIYFE-HTQZYQBOSA-N 0 1 257.290 -0.230 10 0 CBAEMN C[C@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035300507 172114329 /nfs/dbraw/zinc/11/43/29/172114329.db2.gz LYSHNYIBVCNVNR-NXEZZACHSA-N 0 1 256.302 -0.217 10 0 CBAEMN C[C@H](C(=O)N1CCOCC1)[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035300507 172114330 /nfs/dbraw/zinc/11/43/30/172114330.db2.gz LYSHNYIBVCNVNR-NXEZZACHSA-N 0 1 256.302 -0.217 10 0 CBAEMN NC(=O)c1ccccc1NC(=O)C[NH2+]CC(=O)[O-] ZINC000035385081 172167362 /nfs/dbraw/zinc/16/73/62/172167362.db2.gz MBWKAIDIBLEAAY-UHFFFAOYSA-N 0 1 251.242 -0.602 10 0 CBAEMN CCN(CC(=O)NC(C)C)C(=O)C[NH2+][C@H](C)C(=O)[O-] ZINC000035387239 172168743 /nfs/dbraw/zinc/16/87/43/172168743.db2.gz PKBHAJUNMUBSMZ-SECBINFHSA-N 0 1 273.333 -0.578 10 0 CBAEMN Cc1cnc(C(=O)N2CC[NH+](CC(=O)[O-])CC2)cn1 ZINC000035680316 172351695 /nfs/dbraw/zinc/35/16/95/172351695.db2.gz FUVRLJVYEPHDGR-UHFFFAOYSA-N 0 1 264.285 -0.373 10 0 CBAEMN O=C([O-])CC[NH+]1CCN(C(=O)[C@H]2CSC(=O)N2)CC1 ZINC000035680951 172352621 /nfs/dbraw/zinc/35/26/21/172352621.db2.gz HPICVSAMQCMGNR-MRVPVSSYSA-N 0 1 287.341 -0.570 10 0 CBAEMN COCCOCC(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035680924 172352680 /nfs/dbraw/zinc/35/26/80/172352680.db2.gz UFSPYZRMNRHUSI-UHFFFAOYSA-N 0 1 274.317 -0.732 10 0 CBAEMN C[C@@H](NC(=O)C(=O)N1CCNCC1)[C@@H]1CCCO1 ZINC000035735321 172387715 /nfs/dbraw/zinc/38/77/15/172387715.db2.gz PPGQHUHPIRAMRZ-ZJUUUORDSA-N 0 1 255.318 -0.898 10 0 CBAEMN NC(=O)CCN[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000036853360 172751574 /nfs/dbraw/zinc/75/15/74/172751574.db2.gz DOAXTUXVLRTTMD-SNVBAGLBSA-N 0 1 261.281 -0.217 10 0 CBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000038021914 174002033 /nfs/dbraw/zinc/00/20/33/174002033.db2.gz SJZOQLAXHVILEB-JTQLQIEISA-N 0 1 285.344 -0.493 10 0 CBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000038021914 174002034 /nfs/dbraw/zinc/00/20/34/174002034.db2.gz SJZOQLAXHVILEB-JTQLQIEISA-N 0 1 285.344 -0.493 10 0 CBAEMN COc1ccnc(N(C)CC(=O)N2CCNCC2)n1 ZINC000038031675 174027053 /nfs/dbraw/zinc/02/70/53/174027053.db2.gz TWTYOEBYCDYROP-UHFFFAOYSA-N 0 1 265.317 -0.647 10 0 CBAEMN NC(=O)CN1CCC([N@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042640 174046360 /nfs/dbraw/zinc/04/63/60/174046360.db2.gz ZLVRHGVKLKPCGI-SNVBAGLBSA-N 0 1 255.318 -0.515 10 0 CBAEMN CS(=O)(=O)CC[C@H](N)C(=O)NC[C@H]1CCCOC1 ZINC000038046134 174054575 /nfs/dbraw/zinc/05/45/75/174054575.db2.gz BKGIUQCQTXALHR-ZJUUUORDSA-N 0 1 278.374 -0.709 10 0 CBAEMN C[C@@H](Cc1ccco1)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000038092677 174106121 /nfs/dbraw/zinc/10/61/21/174106121.db2.gz YPPBBZALYMCHEC-GDPRMGEGSA-N 0 1 259.327 -0.042 10 0 CBAEMN NC(=O)C[C@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000040471114 174279730 /nfs/dbraw/zinc/27/97/30/174279730.db2.gz OMSMPWHEGLNQOD-VHSXEESVSA-N 0 1 279.296 -0.999 10 0 endogenous,in-man CBAEMN C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)c1nn[n-]n1 ZINC000044932160 175280646 /nfs/dbraw/zinc/28/06/46/175280646.db2.gz FAWRWBXEUNZOQZ-PSASIEDQSA-N 0 1 260.301 -0.053 10 0 CBAEMN CNC(=O)NC(=O)CCSc1nnc(CN)n1C ZINC000071373991 176138971 /nfs/dbraw/zinc/13/89/71/176138971.db2.gz LESSMRWUXQPIEI-UHFFFAOYSA-N 0 1 272.334 -0.788 10 0 CBAEMN CCn1c(CN)nnc1S[C@@H](C)C(=O)NCCOC ZINC000071374689 176139766 /nfs/dbraw/zinc/13/97/66/176139766.db2.gz TVTWLLNXDDHUJA-QMMMGPOBSA-N 0 1 287.389 0.000 10 0 CBAEMN CS(=O)(=O)NCC[NH2+]Cc1ccc(C(=O)[O-])o1 ZINC000071380564 176144715 /nfs/dbraw/zinc/14/47/15/176144715.db2.gz NJDLWRFAHRGTDM-UHFFFAOYSA-N 0 1 262.287 -0.383 10 0 CBAEMN O=C([O-])c1cnoc1CN1CC[NH+](CCO)CC1 ZINC000077055634 177164598 /nfs/dbraw/zinc/16/45/98/177164598.db2.gz MDFYJHXIKLLDMZ-UHFFFAOYSA-N 0 1 255.274 -0.517 10 0 CBAEMN CCCc1cc(C(=O)N2CC(NC(=O)COC)C2)n[nH]1 ZINC000185249025 544484867 /nfs/dbraw/zinc/48/48/67/544484867.db2.gz RFGJKERYSUWBPB-UHFFFAOYSA-N 0 1 280.328 -0.051 10 0 CBAEMN Cc1nc2c([nH]1)CC[C@H](C(=O)N1CCNC(=O)C1)C2 ZINC000220611957 544490645 /nfs/dbraw/zinc/49/06/45/544490645.db2.gz WHGCGJAQIMTFCN-VIFPVBQESA-N 0 1 262.313 -0.219 10 0 CBAEMN CS(=O)(=O)c1cccnc1NC[C@@H]1COCCN1 ZINC000235063167 544503730 /nfs/dbraw/zinc/50/37/30/544503730.db2.gz HQRCKQHWFKSKGO-SECBINFHSA-N 0 1 271.342 -0.115 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCCC[C@H]1CNC(N)=O ZINC000262008873 544517420 /nfs/dbraw/zinc/51/74/20/544517420.db2.gz BUDDNSQTERIUEU-DTWKUNHWSA-N 0 1 258.322 -0.991 10 0 CBAEMN O=C([O-])CN1CC[C@H](N2CC[N@H+]3CCCC[C@H]3C2)C1=O ZINC000662202395 419554657 /nfs/dbraw/zinc/55/46/57/419554657.db2.gz AXEFRKNLDAZHQR-RYUDHWBXSA-N 0 1 281.356 -0.158 10 0 CBAEMN NC(=O)[C@H]1COCCN1S(=O)(=O)c1ccccc1O ZINC000129861980 419498012 /nfs/dbraw/zinc/49/80/12/419498012.db2.gz UGBKZFGQTZJYIJ-MRVPVSSYSA-N 0 1 286.309 -0.733 10 0 CBAEMN O=C(CN1CC[C@@H](N2CCOCC2)C1)N1CCOCC1 ZINC000173947890 419505065 /nfs/dbraw/zinc/50/50/65/419505065.db2.gz FDDHDWGCKZPOFS-CYBMUJFWSA-N 0 1 283.372 -0.748 10 0 CBAEMN O=C(NC[C@H]1CN2CCN1CCC2)[C@@H]1CC(F)(F)CN1 ZINC000662906278 419766604 /nfs/dbraw/zinc/76/66/04/419766604.db2.gz LMQWDBUTAMONON-QWRGUYRKSA-N 0 1 288.342 -0.510 10 0 CBAEMN CN1CCC[C@@H]1C(=O)N1CC[C@@](O)(Cn2ccnn2)C1 ZINC000671605088 544825023 /nfs/dbraw/zinc/82/50/23/544825023.db2.gz RSJFSUBGPPVCMN-YPMHNXCESA-N 0 1 279.344 -0.664 10 0 CBAEMN CC(C)N(C)C(=O)[C@@H](C)N1CCC[C@@](O)(C(N)=O)C1 ZINC000366947883 420098094 /nfs/dbraw/zinc/09/80/94/420098094.db2.gz VHCSPQBUVAOSLY-MFKMUULPSA-N 0 1 271.361 -0.446 10 0 CBAEMN Cn1ncc2c1ncnc2N1CC[C@H]2OCCN[C@H]2C1 ZINC000404191249 420225138 /nfs/dbraw/zinc/22/51/38/420225138.db2.gz LEJGCYDDSAIVMT-WDEREUQCSA-N 0 1 274.328 -0.070 10 0 CBAEMN O=C1NCC[C@H]1NS(=O)(=O)c1ccccc1O ZINC000657031459 420337030 /nfs/dbraw/zinc/33/70/30/420337030.db2.gz IZHUCOAJARUVRO-SSDOTTSWSA-N 0 1 256.283 -0.441 10 0 CBAEMN CO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@@H]1CCC(=O)N[C@H]1C ZINC000660479353 420491825 /nfs/dbraw/zinc/49/18/25/420491825.db2.gz QTMOKASQVNFSGQ-QCLAVDOMSA-N 0 1 276.358 -0.945 10 0 CBAEMN Cn1nccc1C1=NN(CCS(C)(=O)=O)C(=O)C1 ZINC000725257068 545083613 /nfs/dbraw/zinc/08/36/13/545083613.db2.gz GGSRPJFWZUFNAE-UHFFFAOYSA-N 0 1 270.314 -0.599 10 0 CBAEMN CC(=O)NCCNC(=O)C[N@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038027939 278114316 /nfs/dbraw/zinc/11/43/16/278114316.db2.gz BMJQVQWEECWBMI-LLVKDONJSA-N 0 1 285.344 -0.432 10 0 CBAEMN CC(=O)NCCNC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000248583016 278114478 /nfs/dbraw/zinc/11/44/78/278114478.db2.gz FQSKXJKPPXZTRL-QWRGUYRKSA-N 0 1 286.376 -0.781 10 0 CBAEMN CCN(CC)C(=O)CN1CCC[C@@](O)(C(N)=O)C1 ZINC000367490504 279068790 /nfs/dbraw/zinc/06/87/90/279068790.db2.gz UGJBUYIVPKULHQ-LBPRGKRZSA-N 0 1 257.334 -0.833 10 0 CBAEMN CCN(CC)C(=O)[C@H]1CCCN1C(=O)[C@H](N)COC ZINC000262256264 279081811 /nfs/dbraw/zinc/08/18/11/279081811.db2.gz JBMZIKBYWBRLSP-GHMZBOCLSA-N 0 1 271.361 -0.181 10 0 CBAEMN CC(C)N(C(=O)CN1CCC[C@](O)(C(N)=O)C1)C(C)C ZINC000312598335 279280259 /nfs/dbraw/zinc/28/02/59/279280259.db2.gz FKPGNQOUMXIRMB-CQSZACIVSA-N 0 1 285.388 -0.056 10 0 CBAEMN CC[C@@H](O)CN1CCN(CC(=O)NCC2CC2)CC1 ZINC000174087329 280206726 /nfs/dbraw/zinc/20/67/26/280206726.db2.gz FLHBUDHIZZFCGS-CYBMUJFWSA-N 0 1 269.389 -0.099 10 0 CBAEMN CC[C@H]1CN(CC(=O)N(C)C)CCN1C[C@@H](C)O ZINC000105825216 281161171 /nfs/dbraw/zinc/16/11/71/281161171.db2.gz XNARNMGKCRZCGW-NEPJUHHUSA-N 0 1 257.378 -0.148 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)NCC(=O)N(C)C)C[C@@H]1C ZINC000248604306 290094604 /nfs/dbraw/zinc/09/46/04/290094604.db2.gz JPNYNXIBGRJGDI-QWRGUYRKSA-N 0 1 286.376 -0.829 10 0 CBAEMN COCCOCCC(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000174315747 335152528 /nfs/dbraw/zinc/15/25/28/335152528.db2.gz ZMHTZTSPOSCHSB-CHWSQXEVSA-N 0 1 288.388 -0.047 10 0 CBAEMN CCNS(=O)(=O)N1CCN(C[C@H](C)O)[C@H](CC)C1 ZINC000252692817 334385644 /nfs/dbraw/zinc/38/56/44/334385644.db2.gz WZAJSIRSSCEILB-WDEREUQCSA-N 0 1 279.406 -0.382 10 0 CBAEMN CC(C)(C)C(=O)NCC(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000564995285 334533306 /nfs/dbraw/zinc/53/33/06/334533306.db2.gz LCRPMIZAERFHHO-QWRGUYRKSA-N 0 1 283.372 -0.262 10 0 CBAEMN COC[C@H](N)C(=O)N(CCC(=O)OC)C[C@H]1CCCO1 ZINC000566677241 334660133 /nfs/dbraw/zinc/66/01/33/334660133.db2.gz XNHKCQSPQYUBKW-MNOVXSKESA-N 0 1 288.344 -0.469 10 0 CBAEMN CC(C)(C)N1CCN(C(=O)c2nc(N)n[nH]2)CC1 ZINC000055169415 518710507 /nfs/dbraw/zinc/71/05/07/518710507.db2.gz LTNBOYGTFMXLHZ-UHFFFAOYSA-N 0 1 252.322 -0.057 10 0 CBAEMN CC(C)NCc1nnnn1[C@@]1(C)CCS(=O)(=O)C1 ZINC000054747553 519730166 /nfs/dbraw/zinc/73/01/66/519730166.db2.gz CGHWPQJIPMUBFM-JTQLQIEISA-N 0 1 273.362 -0.295 10 0 CBAEMN CC[NH2+]C(C)(C)C(=O)N1CCN([C@H](C)C(=O)[O-])CC1 ZINC000061299418 519904393 /nfs/dbraw/zinc/90/43/93/519904393.db2.gz MLHCKESOZVNKGA-SNVBAGLBSA-N 0 1 271.361 -0.008 10 0 CBAEMN CC[NH2+][C@@H](CSc1ncnc2[n-]cnc21)C(N)=O ZINC000051037356 520104494 /nfs/dbraw/zinc/10/44/94/520104494.db2.gz IAPZFOFCVFIYCX-LURJTMIESA-N 0 1 266.330 -0.092 10 0 CBAEMN C[C@@H](CN1CCCCC1)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000049501473 524607774 /nfs/dbraw/zinc/60/77/74/524607774.db2.gz AFGDRSDLXZUSLB-TUAOUCFPSA-N 0 1 276.402 -0.392 10 0 CBAEMN CS(=O)(=O)CCC(=O)N1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061126093 525107968 /nfs/dbraw/zinc/10/79/68/525107968.db2.gz NUKVQNRQVMCUQD-UHFFFAOYSA-N 0 1 292.357 -0.960 10 0 CBAEMN CS(=O)(=O)CCC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061126093 525107978 /nfs/dbraw/zinc/10/79/78/525107978.db2.gz NUKVQNRQVMCUQD-UHFFFAOYSA-N 0 1 292.357 -0.960 10 0 CBAEMN NC(=O)[C@H](CCSc1nccc(=O)[n-]1)[NH2+]C1CC1 ZINC000062596570 526992394 /nfs/dbraw/zinc/99/23/94/526992394.db2.gz IFJVEJGFOKUPHU-QMMMGPOBSA-N 0 1 268.342 -0.142 10 0 CBAEMN NC(=S)[C@H](C(=O)NCc1nn[nH]n1)c1ccccc1 ZINC000061616692 527112173 /nfs/dbraw/zinc/11/21/73/527112173.db2.gz HMOSUTHWLJMPQM-SECBINFHSA-N 0 1 276.325 -0.114 10 0 CBAEMN N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCN(C2CCCC2)CC1 ZINC000054493765 527375706 /nfs/dbraw/zinc/37/57/06/527375706.db2.gz IZHYNNVYIDYEIY-OLZOCXBDSA-N 0 1 287.429 -0.329 10 0 CBAEMN Nc1nc(C(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)cs1 ZINC000061145263 527542638 /nfs/dbraw/zinc/54/26/38/527542638.db2.gz IFBBCPQFQCTRBZ-UHFFFAOYSA-N 0 1 284.341 -0.042 10 0 CBAEMN O=C([O-])C[N@H+]1CCCN(C(=O)[C@H]2CCOC2)CC1 ZINC000061145129 527610139 /nfs/dbraw/zinc/61/01/39/527610139.db2.gz WLQBZFAATKDXFH-JTQLQIEISA-N 0 1 256.302 -0.358 10 0 CBAEMN O=C([O-])C[N@@H+]1CCCN(S(=O)(=O)C(F)F)CC1 ZINC000061145422 527610249 /nfs/dbraw/zinc/61/02/49/527610249.db2.gz FKADVHVEQYQTRA-UHFFFAOYSA-N 0 1 272.273 -0.369 10 0 CBAEMN O=C([O-])C[N@H+]1CCCN(S(=O)(=O)C(F)F)CC1 ZINC000061145422 527610253 /nfs/dbraw/zinc/61/02/53/527610253.db2.gz FKADVHVEQYQTRA-UHFFFAOYSA-N 0 1 272.273 -0.369 10 0 CBAEMN O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC[NH2+]1 ZINC000050027435 571767629 /nfs/dbraw/zinc/76/76/29/571767629.db2.gz BEPSGCXDIVACBU-RKDXNWHRSA-N 0 1 252.274 -0.726 10 0 endogenous,in-man CBAEMN C[C@@H](CCN(C)C)NC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125027379 582120546 /nfs/dbraw/zinc/12/05/46/582120546.db2.gz ZPRJPBOZYIOROW-QWRGUYRKSA-N 0 1 291.417 -0.781 10 0 CBAEMN N[C@H](CS(=O)(=O)N1CCOCC1)c1cccnc1 ZINC000757152369 582305138 /nfs/dbraw/zinc/30/51/38/582305138.db2.gz KPRJHLPKOVHAHP-LLVKDONJSA-N 0 1 271.342 -0.257 10 0 CBAEMN CCCS(=O)(=O)N1CCC[C@](O)(c2c[nH]nn2)C1 ZINC000793882041 582399055 /nfs/dbraw/zinc/39/90/55/582399055.db2.gz OKSIVEXIMRXNKC-SNVBAGLBSA-N 0 1 274.346 -0.172 10 0 CBAEMN CC[C@@H]1CN(C(=O)[C@H](O)C(C)(C)O)CCN1C[C@H](C)O ZINC000900866344 584830746 /nfs/dbraw/zinc/83/07/46/584830746.db2.gz FFHQAARUPHMEEK-TUAOUCFPSA-N 0 1 288.388 -0.578 10 0 CBAEMN CC[C@@H]1CN(C(=O)[C@@H](O)C(C)(C)O)CCN1C[C@@H](C)O ZINC000900866342 584830824 /nfs/dbraw/zinc/83/08/24/584830824.db2.gz FFHQAARUPHMEEK-IJLUTSLNSA-N 0 1 288.388 -0.578 10 0 CBAEMN COC[C@H](N)C(=O)Nc1cccc(-n2cnnn2)c1 ZINC000167776040 656081415 /nfs/dbraw/zinc/08/14/15/656081415.db2.gz BKMCMFCPXDTURZ-JTQLQIEISA-N 0 1 262.273 -0.426 10 0 CBAEMN CC[C@@H]1CN(CN2CC(=O)N(C)C2=O)CCN1CCOC ZINC000182281093 656092405 /nfs/dbraw/zinc/09/24/05/656092405.db2.gz AJCPXHYUWCIATA-GFCCVEGCSA-N 0 1 298.387 -0.120 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)N1CCO[C@@H](C)C1)C(C)C ZINC000183675801 656093137 /nfs/dbraw/zinc/09/31/37/656093137.db2.gz XZLNJVXHQUPOSJ-CMPLNLGQSA-N 0 1 271.361 -0.406 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)N1CCO[C@H](C)C1)C(C)C ZINC000183675786 656093375 /nfs/dbraw/zinc/09/33/75/656093375.db2.gz XZLNJVXHQUPOSJ-ZYHUDNBSSA-N 0 1 271.361 -0.406 10 0 CBAEMN CN(C)C(=O)COCC(=O)N[C@H]1CN2CCC1CC2 ZINC000222553978 656104768 /nfs/dbraw/zinc/10/47/68/656104768.db2.gz GKEKYFPWBQYYDS-NSHDSACASA-N 0 1 269.345 -0.698 10 0 CBAEMN COC(=O)[C@@H]1CN([C@@H]2CC(=O)N(C)C2=O)C[C@@H]1C ZINC000228215109 656109772 /nfs/dbraw/zinc/10/97/72/656109772.db2.gz RDEFJLJQDXYHPA-DJLDLDEBSA-N 0 1 254.286 -0.515 10 0 CBAEMN O=C(C[C@H]1COCCN1)NC[C@H](O)C(F)(F)F ZINC000236530684 656115207 /nfs/dbraw/zinc/11/52/07/656115207.db2.gz RWFYENBMPYVEDJ-BQBZGAKWSA-N 0 1 256.224 -0.596 10 0 CBAEMN C[NH2+][C@@H](C)C[N-]S(=O)(=O)c1ccc(C(=O)OC)o1 ZINC000261712419 656126128 /nfs/dbraw/zinc/12/61/28/656126128.db2.gz KBZMYDZPHLJWGS-ZETCQYMHSA-N 0 1 276.314 -0.048 10 0 CBAEMN COc1ccnc(N2CCO[C@@H](C[N@@H+](C)CC(=O)[O-])C2)n1 ZINC000262089418 656128758 /nfs/dbraw/zinc/12/87/58/656128758.db2.gz GQUGCUPNEZXBJI-JTQLQIEISA-N 0 1 296.327 -0.293 10 0 CBAEMN CN[C@@H](C(=O)N1CCC[C@H](NC(C)=O)C1)c1cnn(C)c1 ZINC000262188803 656129073 /nfs/dbraw/zinc/12/90/73/656129073.db2.gz LSXLONIWONBSEC-QWHCGFSZSA-N 0 1 293.371 -0.192 10 0 CBAEMN CC[C@H](C)[C@@H]([NH3+])C(=O)NCCCc1nc(=O)[n-][nH]1 ZINC000262132084 656129105 /nfs/dbraw/zinc/12/91/05/656129105.db2.gz MUORCSGGBCGTCX-IONNQARKSA-N 0 1 255.322 -0.480 10 0 CBAEMN CNC(=O)c1cc(OC)ccc1NC(=O)[C@H](N)COC ZINC000262596396 656133453 /nfs/dbraw/zinc/13/34/53/656133453.db2.gz XCWFPXIWVLWSQF-SNVBAGLBSA-N 0 1 281.312 -0.033 10 0 CBAEMN CN(C)C(=O)[C@H]1CCCN1S(=O)(=O)c1ncc[nH]1 ZINC000311128734 656145512 /nfs/dbraw/zinc/14/55/12/656145512.db2.gz QHHCNHGRXOTQMW-MRVPVSSYSA-N 0 1 272.330 -0.349 10 0 CBAEMN O=S1(=O)C[C@@H](O)[C@H](N[C@H]2COC3(CCC3)C2)C1 ZINC000700424177 656176340 /nfs/dbraw/zinc/17/63/40/656176340.db2.gz OCSWDHOWPZJCLE-OPRDCNLKSA-N 0 1 261.343 -0.555 10 0 CBAEMN COC[C@@]1(C(=O)N2CCC([C@H](C)O)CC2)CNCCO1 ZINC000710814671 656203883 /nfs/dbraw/zinc/20/38/83/656203883.db2.gz ZBIVKUVXSPPWCY-SMDDNHRTSA-N 0 1 286.372 -0.389 10 0 CBAEMN CC[C@H]1CN(C(=O)CC(=O)OC)CC[N@H+]1C[C@@H](C)O ZINC000906827341 656402661 /nfs/dbraw/zinc/40/26/61/656402661.db2.gz RDMKHNCRWRAELA-MNOVXSKESA-N 0 1 272.345 -0.147 10 0 CBAEMN CC[C@H]1CN(C(=O)CC(=O)OC)CCN1C[C@@H](C)O ZINC000906827341 656402665 /nfs/dbraw/zinc/40/26/65/656402665.db2.gz RDMKHNCRWRAELA-MNOVXSKESA-N 0 1 272.345 -0.147 10 0 CBAEMN CN1C[C@@H]2[C@@H](CCCN2C(=O)[C@]2(C)C[C@H](O)C[N@H+]2C)C1=O ZINC000908096237 656645144 /nfs/dbraw/zinc/64/51/44/656645144.db2.gz JSTTXAYCLFECSG-YFCNSXCBSA-N 0 1 295.383 -0.479 10 0 CBAEMN CN1C[C@@H]2[C@@H](CCCN2C(=O)[C@]2(C)C[C@H](O)CN2C)C1=O ZINC000908096237 656645158 /nfs/dbraw/zinc/64/51/58/656645158.db2.gz JSTTXAYCLFECSG-YFCNSXCBSA-N 0 1 295.383 -0.479 10 0 CBAEMN CN1CCC[C@@H]1C(=O)N[C@@H]1C[C@@H](O)[C@H]1n1cccn1 ZINC000909170856 656788698 /nfs/dbraw/zinc/78/86/98/656788698.db2.gz WKBWSGCIIOLTPG-KKOKHZNYSA-N 0 1 264.329 -0.232 10 0 CBAEMN NCC(=O)NCC(=O)N[C@H]1CCO[C@@H]1c1ccccc1 ZINC000125060275 187167634 /nfs/dbraw/zinc/16/76/34/187167634.db2.gz GATOTQMEMJQWNG-SMDDNHRTSA-N 0 1 277.324 -0.292 10 0 CBAEMN CO[C@@H](CNC(=O)CNC(=O)CN)c1ccc(F)cc1 ZINC000125128623 187171039 /nfs/dbraw/zinc/17/10/39/187171039.db2.gz YCMVGEXYVUSGRG-NSHDSACASA-N 0 1 283.303 -0.296 10 0 CBAEMN CCOC(=O)N[C@@H]1CCCN(C(=O)[C@H](N)COC)C1 ZINC000167881798 334933515 /nfs/dbraw/zinc/93/35/15/334933515.db2.gz WGJHQFCRVJYCIF-NXEZZACHSA-N 0 1 273.333 -0.303 10 0 CBAEMN CN(CC(=O)N1CCN2CCCC[C@H]2C1)S(C)(=O)=O ZINC000250154746 282345724 /nfs/dbraw/zinc/34/57/24/282345724.db2.gz NRBRKLWURAZJCD-NSHDSACASA-N 0 1 289.401 -0.426 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1ccccc1C(N)=O ZINC000038031648 282346391 /nfs/dbraw/zinc/34/63/91/282346391.db2.gz OWWGTMORTRRMFH-UHFFFAOYSA-N 0 1 276.340 -0.347 10 0 CBAEMN CCOc1cc(N(C)CC(=O)N2CCNCC2)ncn1 ZINC000090784308 180039320 /nfs/dbraw/zinc/03/93/20/180039320.db2.gz MJHCYLSFELOILC-UHFFFAOYSA-N 0 1 279.344 -0.257 10 0 CBAEMN O=C([C@H]1CNC(=O)C1)N1CCN(CC2CC2)CC1 ZINC000110361030 282687440 /nfs/dbraw/zinc/68/74/40/282687440.db2.gz PYBVJHGINQGRTC-LLVKDONJSA-N 0 1 251.330 -0.323 10 0 CBAEMN CNC(=O)CN[C@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000035018198 351385738 /nfs/dbraw/zinc/38/57/38/351385738.db2.gz HDLPALRGTBXKEM-MRVPVSSYSA-N 0 1 271.342 -0.269 10 0 CBAEMN CN(C)c1ccc(C(=O)NCC(=O)N2CCNCC2)cc1 ZINC000040507883 351416034 /nfs/dbraw/zinc/41/60/34/351416034.db2.gz LMJVBWQCTHFMLI-UHFFFAOYSA-N 0 1 290.367 -0.086 10 0 CBAEMN C[C@H](N[C@@H](CO)c1ccccc1)C(=O)NC(N)=O ZINC000063002729 351577843 /nfs/dbraw/zinc/57/78/43/351577843.db2.gz QIVNWDGXMKEPGL-WPRPVWTQSA-N 0 1 251.286 -0.107 10 0 CBAEMN CCOc1cncc(NCC(=O)N2CCNCC2)n1 ZINC000071175968 351643280 /nfs/dbraw/zinc/64/32/80/351643280.db2.gz GXXDDAARGONKHB-UHFFFAOYSA-N 0 1 265.317 -0.281 10 0 CBAEMN CN(C)c1nccc(N(C)CC(=O)N2CCNCC2)n1 ZINC000068690136 351620399 /nfs/dbraw/zinc/62/03/99/351620399.db2.gz PIQXFJVKIDJTNB-UHFFFAOYSA-N 0 1 278.360 -0.589 10 0 CBAEMN C[C@@H](O)CN1CCN(CC(=O)N2CCCC2)C[C@H]1C ZINC000105912316 351793083 /nfs/dbraw/zinc/79/30/83/351793083.db2.gz VYQSKTPUENQVHQ-CHWSQXEVSA-N 0 1 269.389 -0.004 10 0 CBAEMN COCCN1CCCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110361799 351799150 /nfs/dbraw/zinc/79/91/50/351799150.db2.gz STZVDDDUBVIWDV-LLVKDONJSA-N 0 1 269.345 -0.697 10 0 CBAEMN O=S(=O)([N-]C[C@H]1CCC[NH2+]C1)c1ncccn1 ZINC000095073348 351767383 /nfs/dbraw/zinc/76/73/83/351767383.db2.gz KDJPLROAXFWXJM-VIFPVBQESA-N 0 1 256.331 -0.246 10 0 CBAEMN CN1CCO[C@@H](CNC(=O)c2ccnc(CN)c2)C1 ZINC000130388612 351879338 /nfs/dbraw/zinc/87/93/38/351879338.db2.gz SRJUCDZPYJYBSH-LBPRGKRZSA-N 0 1 264.329 -0.399 10 0 CBAEMN NC(=O)[C@H]1COCCN1C(=O)c1c(O)cccc1F ZINC000131213671 351883516 /nfs/dbraw/zinc/88/35/16/351883516.db2.gz FQJZGNPHZWCJCN-MRVPVSSYSA-N 0 1 268.244 -0.142 10 0 CBAEMN C[C@H]1CC[C@H](C(=O)N2CCN(C(=O)CN(C)C)CC2)O1 ZINC000130331689 351878629 /nfs/dbraw/zinc/87/86/29/351878629.db2.gz ZAYUMOHLJORLDG-NWDGAFQWSA-N 0 1 283.372 -0.214 10 0 CBAEMN CC[N@H+]1CCC[C@@H]1CN(C)C(=O)C(=O)NCC(=O)N(C)C ZINC000154202029 351946282 /nfs/dbraw/zinc/94/62/82/351946282.db2.gz FOQYIARORVUHET-LLVKDONJSA-N 0 1 298.387 -0.867 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CCCc2c1cnn2C ZINC000159689060 351965404 /nfs/dbraw/zinc/96/54/04/351965404.db2.gz IJNJSWOCSCZWID-UWVGGRQHSA-N 0 1 252.318 -0.113 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H]1CCCc2c1cnn2C ZINC000159688803 351966017 /nfs/dbraw/zinc/96/60/17/351966017.db2.gz IJNJSWOCSCZWID-ZJUUUORDSA-N 0 1 252.318 -0.113 10 0 CBAEMN COC[C@H](N)C(=O)NCC(C)(C)N1CCOCC1 ZINC000159819187 351966784 /nfs/dbraw/zinc/96/67/84/351966784.db2.gz IMIOFSLHTIPEEG-JTQLQIEISA-N 0 1 259.350 -0.813 10 0 CBAEMN COC[C@H](N)C(=O)N(C)CC(=O)Nc1cc(C)on1 ZINC000167867898 351990909 /nfs/dbraw/zinc/99/09/09/351990909.db2.gz GGQNCDBKNLLYRO-QMMMGPOBSA-N 0 1 270.289 -0.646 10 0 CBAEMN CCOCCNC(=O)CN1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000176025015 352062387 /nfs/dbraw/zinc/06/23/87/352062387.db2.gz NWMYUAJMAOHQTI-UONOGXRCSA-N 0 1 299.415 -0.208 10 0 CBAEMN C[C@H]1CN(CC(=O)N(C)C)C[C@@H]1N1CCOCC1 ZINC000177232286 352071637 /nfs/dbraw/zinc/07/16/37/352071637.db2.gz CHYJWXFVEHHZNJ-RYUDHWBXSA-N 0 1 255.362 -0.273 10 0 CBAEMN Cn1cc([C@@H]2CCN(CC(=O)N3CCN(C)CC3)C2)cn1 ZINC000180498945 352094841 /nfs/dbraw/zinc/09/48/41/352094841.db2.gz DETJHQPSHZUXBI-CYBMUJFWSA-N 0 1 291.399 -0.017 10 0 CBAEMN COCC(=O)NC1CN(C(=O)[C@H]2CCCc3[nH]ncc32)C1 ZINC000185222211 352117286 /nfs/dbraw/zinc/11/72/86/352117286.db2.gz UKGIIRZIXNCJCL-JTQLQIEISA-N 0 1 292.339 -0.197 10 0 CBAEMN CC(=O)N1CC(C(=O)N2CCO[C@@H](c3n[nH]c(C)n3)C2)C1 ZINC000188516874 352153616 /nfs/dbraw/zinc/15/36/16/352153616.db2.gz VGRSOCUWBHSSKW-LLVKDONJSA-N 0 1 293.327 -0.509 10 0 CBAEMN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CCN(C)C[C@@H]1C(C)C ZINC000189082948 352164190 /nfs/dbraw/zinc/16/41/90/352164190.db2.gz MKBXTQOLOKEBIF-MGPQQGTHSA-N 0 1 297.399 -0.233 10 0 CBAEMN C[C@@H]1C(=O)NCCCN1C[C@H](O)COC[C@@H]1CCCO1 ZINC000189269254 352166438 /nfs/dbraw/zinc/16/64/38/352166438.db2.gz OWSVMNGFUCLCSK-AGIUHOORSA-N 0 1 286.372 -0.247 10 0 CBAEMN Cc1nc2c([nH]1)CC[C@H](C(=O)NC(C)(CO)CO)C2 ZINC000220582614 352238897 /nfs/dbraw/zinc/23/88/97/352238897.db2.gz SJBWIOBYBZSIMY-VIFPVBQESA-N 0 1 267.329 -0.317 10 0 CBAEMN O=C(Cn1cnnn1)N1CCN2CCCC[C@@H]2C1 ZINC000195083745 352221711 /nfs/dbraw/zinc/22/17/11/352221711.db2.gz ALZLYFPPCWLFNN-SNVBAGLBSA-N 0 1 250.306 -0.630 10 0 CBAEMN Cc1c(CNCC(=O)N2CCOCC2)cnn1C ZINC000225057604 352247393 /nfs/dbraw/zinc/24/73/93/352247393.db2.gz MHVVZGCGCLRBBD-UHFFFAOYSA-N 0 1 252.318 -0.323 10 0 CBAEMN CCOC(=O)C1CCC(O)(CN(C)CC(N)=O)CC1 ZINC000233680692 352281382 /nfs/dbraw/zinc/28/13/82/352281382.db2.gz RYBRXTKPTSNKIA-UHFFFAOYSA-N 0 1 272.345 -0.112 10 0 CBAEMN CCC[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)OC)c1nn[nH]n1 ZINC000246071066 352327326 /nfs/dbraw/zinc/32/73/26/352327326.db2.gz DCLOGDWFOBKMEC-PRJMDXOYSA-N 0 1 267.289 -0.034 10 0 CBAEMN CC[C@@H]1CN(C(=O)[C@@H]2CSCN2)CCN1C[C@H](C)O ZINC000246504808 352333388 /nfs/dbraw/zinc/33/33/88/352333388.db2.gz QCZJSUJNICKFRI-TUAOUCFPSA-N 0 1 287.429 -0.048 10 0 CBAEMN C[C@H](O)CN1CCN([C@H]2CCN(C)C2=O)C[C@@H]1C ZINC000246967272 352341002 /nfs/dbraw/zinc/34/10/02/352341002.db2.gz KCOQOTRVZFNYJJ-SRVKXCTJSA-N 0 1 255.362 -0.396 10 0 CBAEMN C[C@@H](C(=O)N(C)C)N1CC[C@@H](N2CCOCC2)C1 ZINC000247186715 352343285 /nfs/dbraw/zinc/34/32/85/352343285.db2.gz SJJCEOLYXMUVQI-NWDGAFQWSA-N 0 1 255.362 -0.130 10 0 CBAEMN C[C@H](O)CN1CCN(CC(=O)N2CCCC2)C[C@@H]1C ZINC000247381642 352346337 /nfs/dbraw/zinc/34/63/37/352346337.db2.gz VYQSKTPUENQVHQ-STQMWFEESA-N 0 1 269.389 -0.004 10 0 CBAEMN CO[C@@H](C)CS(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000249582128 352369048 /nfs/dbraw/zinc/36/90/48/352369048.db2.gz NOYNILPHXKPNEK-VHSXEESVSA-N 0 1 250.364 -0.013 10 0 CBAEMN C[C@@H]1CN2CCCC[C@H]2CN1C(=O)Cn1cnc(N)n1 ZINC000251910072 352376052 /nfs/dbraw/zinc/37/60/52/352376052.db2.gz XBYIDRPJSXDATI-MNOVXSKESA-N 0 1 278.360 -0.055 10 0 CBAEMN CCOC(=O)[C@H](N)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000253079377 352381843 /nfs/dbraw/zinc/38/18/43/352381843.db2.gz UNPAPLGKYUBCJM-WDEREUQCSA-N 0 1 269.345 -0.427 10 0 CBAEMN C[C@@H](O)CN1CCN(Cc2noc(CN)n2)C[C@H]1C ZINC000262177539 352409224 /nfs/dbraw/zinc/40/92/24/352409224.db2.gz IGPMORKQRMVOOL-NXEZZACHSA-N 0 1 269.349 -0.585 10 0 CBAEMN CNC(=O)c1cccc(CCNC(=O)[C@@H](N)COC)c1 ZINC000262174549 352409258 /nfs/dbraw/zinc/40/92/58/352409258.db2.gz AZAYOAPKECIZSE-LBPRGKRZSA-N 0 1 279.340 -0.321 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000262177159 352409397 /nfs/dbraw/zinc/40/93/97/352409397.db2.gz BEHVZMIIQVKWIE-CMPLNLGQSA-N 0 1 277.324 -0.118 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(c2nc(C)ns2)CC1 ZINC000262255654 352412463 /nfs/dbraw/zinc/41/24/63/352412463.db2.gz IYPADXOYDWSLJP-VIFPVBQESA-N 0 1 285.373 -0.531 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CCCN(c2cnn(C)c2)C1=O ZINC000262262498 352412652 /nfs/dbraw/zinc/41/26/52/352412652.db2.gz UPAATMLLTBXHKM-WDEREUQCSA-N 0 1 295.343 -0.995 10 0 CBAEMN CN1CCN(C)[C@@H](CNC(=O)[C@@H]2CC(F)(F)CN2)C1 ZINC000263258832 352441370 /nfs/dbraw/zinc/44/13/70/352441370.db2.gz QSJAJJOACAKKTR-UWVGGRQHSA-N 0 1 276.331 -0.654 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCCN(CC(F)(F)F)C1=O ZINC000262284543 352414361 /nfs/dbraw/zinc/41/43/61/352414361.db2.gz MEGIHJUOHYZCIB-HTQZYQBOSA-N 0 1 297.277 -0.370 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC(N(C)c2cccnn2)CC1 ZINC000262314808 352415323 /nfs/dbraw/zinc/41/53/23/352415323.db2.gz POPZTCQTGSOXTD-GFCCVEGCSA-N 0 1 293.371 -0.123 10 0 CBAEMN COC[C@@H](N)C(=O)NCCn1c2ccccc2[nH]c1=O ZINC000262323085 352416616 /nfs/dbraw/zinc/41/66/16/352416616.db2.gz QPFTWVRTDFHFNL-SECBINFHSA-N 0 1 278.312 -0.581 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1ccnc(-n2cccn2)c1 ZINC000262360729 352417854 /nfs/dbraw/zinc/41/78/54/352417854.db2.gz VOXGZLLEMSDABW-LLVKDONJSA-N 0 1 275.312 -0.143 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H](C)C(=O)NCc1ccccc1 ZINC000262374381 352419219 /nfs/dbraw/zinc/41/92/19/352419219.db2.gz WZRQVMSDTNOONG-PWSUYJOCSA-N 0 1 279.340 -0.219 10 0 CBAEMN COC[C@H](N)C(=O)NCCC(=O)N1CCCCCC1 ZINC000262402019 352420210 /nfs/dbraw/zinc/42/02/10/352420210.db2.gz ZVCTWBCIOBKTME-NSHDSACASA-N 0 1 271.361 -0.131 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000262481833 352423333 /nfs/dbraw/zinc/42/33/33/352423333.db2.gz ZPBZMFIWFKUXBH-QWRGUYRKSA-N 0 1 267.333 -0.510 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H](C(N)=O)c1ccccc1 ZINC000263251475 352440768 /nfs/dbraw/zinc/44/07/68/352440768.db2.gz OYCYTSKYTAFNNI-ZJUUUORDSA-N 0 1 251.286 -0.697 10 0 CBAEMN Cc1ccnc(N(C)C[C@@H](O)CN2CCN(C)CC2)n1 ZINC000301298852 352736801 /nfs/dbraw/zinc/73/68/01/352736801.db2.gz ZGMKQNWIAUYXEA-CYBMUJFWSA-N 0 1 279.388 -0.170 10 0 CBAEMN O=C(CNC(=O)[C@@H]1CNCCO1)Nc1ccc(F)cc1 ZINC000153840462 188107556 /nfs/dbraw/zinc/10/75/56/188107556.db2.gz AOERNNUTDRTQDX-NSHDSACASA-N 0 1 281.287 -0.131 10 0 CBAEMN C[C@H]1CN(S(=O)(=O)C[C@@H]2CNCCO2)CCS1 ZINC000383874073 353785565 /nfs/dbraw/zinc/78/55/65/353785565.db2.gz BLRAFNINNIJKOD-UWVGGRQHSA-N 0 1 280.415 -0.258 10 0 CBAEMN O=C([C@H]1CCc2[nH]nnc2C1)N1CC(=O)N(CC2CC2)C1 ZINC000375464745 353761133 /nfs/dbraw/zinc/76/11/33/353761133.db2.gz FGDSCZGWDMXNCZ-JTQLQIEISA-N 0 1 289.339 -0.052 10 0 CBAEMN O=C([C@H]1CCc2nn[nH]c2C1)N1CC(=O)N(CC2CC2)C1 ZINC000375464745 353761134 /nfs/dbraw/zinc/76/11/34/353761134.db2.gz FGDSCZGWDMXNCZ-JTQLQIEISA-N 0 1 289.339 -0.052 10 0 CBAEMN CO[C@@H]1C[C@@H](CO)N(S(=O)(=O)c2ncc[nH]2)C1 ZINC000383663941 353785647 /nfs/dbraw/zinc/78/56/47/353785647.db2.gz KCWMSRNXPZZDCP-JGVFFNPUSA-N 0 1 261.303 -0.820 10 0 CBAEMN C[C@H]1CN(S(=O)(=O)C[C@H]2CNCCO2)CCS1 ZINC000383874076 353785797 /nfs/dbraw/zinc/78/57/97/353785797.db2.gz BLRAFNINNIJKOD-VHSXEESVSA-N 0 1 280.415 -0.258 10 0 CBAEMN O=C(CN1CC[C@H]2OCCN[C@@H]2C1)NCC1CC1 ZINC000404017087 353804641 /nfs/dbraw/zinc/80/46/41/353804641.db2.gz RSIQFWAACRMWGI-VXGBXAGGSA-N 0 1 253.346 -0.425 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@@H]2C1)NC(=O)NC1CC1 ZINC000404166209 353805343 /nfs/dbraw/zinc/80/53/43/353805343.db2.gz WDJWLQLDUMIGSS-MNOVXSKESA-N 0 1 282.344 -0.963 10 0 CBAEMN O=C(CN1CC[C@H]2OCCN[C@@H]2C1)NC(=O)NC1CC1 ZINC000404166206 353805630 /nfs/dbraw/zinc/80/56/30/353805630.db2.gz WDJWLQLDUMIGSS-GHMZBOCLSA-N 0 1 282.344 -0.963 10 0 CBAEMN CC(C)NS(=O)(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404181904 353805903 /nfs/dbraw/zinc/80/59/03/353805903.db2.gz IEXLSRWHJQSOJZ-NXEZZACHSA-N 0 1 263.363 -0.708 10 0 CBAEMN CC(C)NS(=O)(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404181906 353805915 /nfs/dbraw/zinc/80/59/15/353805915.db2.gz IEXLSRWHJQSOJZ-VHSXEESVSA-N 0 1 263.363 -0.708 10 0 CBAEMN O=S(=O)(N1CCCC1)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404190634 353805936 /nfs/dbraw/zinc/80/59/36/353805936.db2.gz LANRNCSLSAMSDH-GHMZBOCLSA-N 0 1 275.374 -0.610 10 0 CBAEMN COC(=O)c1ccc(N2CC[C@@H]3OCCN[C@H]3C2)nn1 ZINC000404071378 353806047 /nfs/dbraw/zinc/80/60/47/353806047.db2.gz CTTXLZFVVIYBOC-QWRGUYRKSA-N 0 1 278.312 -0.170 10 0 CBAEMN C[C@@H]1CN(S(=O)(=O)C[C@H]2CNCCO2)C[C@@H](C)O1 ZINC000385684697 353787449 /nfs/dbraw/zinc/78/74/49/353787449.db2.gz GVZDDVJTWMPGAN-GMTAPVOTSA-N 0 1 278.374 -0.586 10 0 CBAEMN CN1C[C@H](C(=O)N2CC[C@@H]3OCCN[C@@H]3C2)CC1=O ZINC000566251124 354759692 /nfs/dbraw/zinc/75/96/92/354759692.db2.gz PQDBFPMXBMTMCS-MXWKQRLJSA-N 0 1 267.329 -0.946 10 0 CBAEMN CN1C[C@H](C(=O)N2CC[C@H]3OCCN[C@H]3C2)CC1=O ZINC000566251125 354759702 /nfs/dbraw/zinc/75/97/02/354759702.db2.gz PQDBFPMXBMTMCS-OUAUKWLOSA-N 0 1 267.329 -0.946 10 0 CBAEMN CNC(=O)NC(=O)CC[N@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000591655572 355105461 /nfs/dbraw/zinc/10/54/61/355105461.db2.gz UXMRMMIDMRITFL-LBPRGKRZSA-N 0 1 287.316 -0.602 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1nc(CC(=O)OC)cs1 ZINC000592017565 355125925 /nfs/dbraw/zinc/12/59/25/355125925.db2.gz HUGUHVXXTBQILV-SSDOTTSWSA-N 0 1 273.314 -0.229 10 0 CBAEMN NS(=O)(=O)N1CCN[C@@H](c2ccc(CO)cc2)C1 ZINC000616650983 356107114 /nfs/dbraw/zinc/10/71/14/356107114.db2.gz FIDZGGZOTPKCLT-LLVKDONJSA-N 0 1 271.342 -0.671 10 0 CBAEMN NS(=O)(=O)N1c2ccccc2NC[C@@H]1c1nn[nH]n1 ZINC000616692759 356109950 /nfs/dbraw/zinc/10/99/50/356109950.db2.gz ZCFUYYGIFREJSP-MRVPVSSYSA-N 0 1 281.301 -0.624 10 0 CBAEMN O=S(=O)(c1ccccc1)N1CCN[C@H](c2nn[nH]n2)C1 ZINC000616604169 356102808 /nfs/dbraw/zinc/10/28/08/356102808.db2.gz VULLRDHLLQOARB-JTQLQIEISA-N 0 1 294.340 -0.465 10 0 CBAEMN NS(=O)(=O)N1CCN[C@H](c2ccc3nnccc3c2)C1 ZINC000616635313 356103901 /nfs/dbraw/zinc/10/39/01/356103901.db2.gz PKMZVVFJKLMWIR-LBPRGKRZSA-N 0 1 293.352 -0.220 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)N[C@@H]1CCC[C@@H](O)C1 ZINC000631913009 356921777 /nfs/dbraw/zinc/92/17/77/356921777.db2.gz CBAAXOWSSHWWLJ-MXWKQRLJSA-N 0 1 278.374 -0.802 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)N[C@@H]1CCC[C@H](O)C1 ZINC000631913010 356921794 /nfs/dbraw/zinc/92/17/94/356921794.db2.gz CBAAXOWSSHWWLJ-VWYCJHECSA-N 0 1 278.374 -0.802 10 0 CBAEMN CC(C)(C)[C@H](O)CNS(=O)(=O)C[C@H]1CNCCO1 ZINC000631921798 356922755 /nfs/dbraw/zinc/92/27/55/356922755.db2.gz KGAUIRWFMFUWPS-NXEZZACHSA-N 0 1 280.390 -0.699 10 0 CBAEMN C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1nncn1C ZINC000631963547 356935712 /nfs/dbraw/zinc/93/57/12/356935712.db2.gz FTJPCEIDTQPGBT-VHSXEESVSA-N 0 1 285.373 -0.328 10 0 CBAEMN C[C@H](C(=O)N1CCOC[C@H]1c1nnc[nH]1)N1CCOCC1 ZINC000329144185 202204371 /nfs/dbraw/zinc/20/43/71/202204371.db2.gz MSNVVOWSVXQAMM-MNOVXSKESA-N 0 1 295.343 -0.575 10 0 CBAEMN C[C@@H](O)C1CCN(C(=O)[C@]2(C)CNCCO2)CC1 ZINC000637974923 357394174 /nfs/dbraw/zinc/39/41/74/357394174.db2.gz CARFFOBRCOAMIE-MFKMUULPSA-N 0 1 256.346 -0.016 10 0 CBAEMN CC[C@H](NC(C)=O)C(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000638226958 357437290 /nfs/dbraw/zinc/43/72/90/357437290.db2.gz MCMKCVSYGVYWLM-SRVKXCTJSA-N 0 1 269.345 -0.510 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H]1CCN(C2CCC2)C1=O ZINC000638800019 357532341 /nfs/dbraw/zinc/53/23/41/357532341.db2.gz RSUSAWDVJFNCNO-ZJUUUORDSA-N 0 1 255.318 -0.770 10 0 CBAEMN O=C(N[C@@H]1CCN(C2CCC2)C1=O)[C@H]1C[C@H](F)CN1 ZINC000638798865 357532376 /nfs/dbraw/zinc/53/23/76/357532376.db2.gz IIHFUACRJOLNMF-JMJZKYOTSA-N 0 1 269.320 -0.044 10 0 CBAEMN CN(C)[C@H]1CCN(S(=O)(=O)CCn2ccnc2)C1 ZINC000641316841 357690971 /nfs/dbraw/zinc/69/09/71/357690971.db2.gz SMNYCKZJBDAXOI-NSHDSACASA-N 0 1 272.374 -0.151 10 0 CBAEMN O=C(CN[C@@H]1COC[C@@H](O)[C@H]1O)NCc1ccc(F)cc1 ZINC000643585348 357789699 /nfs/dbraw/zinc/78/96/99/357789699.db2.gz BGIWGQLCMMAWQY-BZPMIXESSA-N 0 1 298.314 -0.848 10 0 CBAEMN COCC(=O)NC1CN(C(=O)c2cc(C3CC3)[nH]n2)C1 ZINC000185296010 189409083 /nfs/dbraw/zinc/40/90/83/189409083.db2.gz MWJNZBBGFBRWGD-UHFFFAOYSA-N 0 1 278.312 -0.126 10 0 CBAEMN CN1CCO[C@H](CNc2ccncc2C(N)=O)C1 ZINC000302027013 201306706 /nfs/dbraw/zinc/30/67/06/201306706.db2.gz LJPNPVLWYYTOHT-SECBINFHSA-N 0 1 250.302 -0.077 10 0 CBAEMN CC1CCN(CC(=O)N2CCOC[C@@H]2C(N)=O)CC1 ZINC000091810290 372773719 /nfs/dbraw/zinc/77/37/19/372773719.db2.gz CLQUCWNDJOEXOZ-LLVKDONJSA-N 0 1 269.345 -0.569 10 0 CBAEMN COCCCS(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000111339287 372787438 /nfs/dbraw/zinc/78/74/38/372787438.db2.gz JUAPSCILEWVFRX-SNVBAGLBSA-N 0 1 250.364 -0.011 10 0 CBAEMN NC(=O)c1ccc(C[N@H+]2C[C@@H](O)C[C@@H]2CO)cc1 ZINC000179172181 372842534 /nfs/dbraw/zinc/84/25/34/372842534.db2.gz WECHLIRBSACANL-NEPJUHHUSA-N 0 1 250.298 -0.287 10 0 CBAEMN Cc1cc(NC(=O)CC[N@H+]2C[C@@H](O)C[C@@H]2CO)no1 ZINC000179174515 372842711 /nfs/dbraw/zinc/84/27/11/372842711.db2.gz RPYJTGJMUSREEZ-ZJUUUORDSA-N 0 1 269.301 -0.261 10 0 CBAEMN COC[C@]1(C(=O)N[C@@H](C)c2nnc[n-]2)CCC[NH2+]1 ZINC000643783015 374417866 /nfs/dbraw/zinc/41/78/66/374417866.db2.gz CWAPYPUSYHZDEM-KWQFWETISA-N 0 1 253.306 -0.250 10 0 CBAEMN COC[C@@]1(C(=O)[O-])CCC[N@H+]1CCN1C(=O)CCC1=O ZINC000643879079 374456064 /nfs/dbraw/zinc/45/60/64/374456064.db2.gz KAFRGRMAAVFYJI-CYBMUJFWSA-N 0 1 284.312 -0.299 10 0 CBAEMN CCN1CCN(C(=O)[C@H](NC)c2cnn(C)c2)CC1 ZINC000262344126 190053384 /nfs/dbraw/zinc/05/33/84/190053384.db2.gz FUMUKUUEGPYCTI-GFCCVEGCSA-N 0 1 265.361 -0.155 10 0 CBAEMN COC(=O)c1occc1CN(C)CC(=O)N1CCNCC1 ZINC000038031408 284622215 /nfs/dbraw/zinc/62/22/15/284622215.db2.gz BINSOVPKQNCKDM-UHFFFAOYSA-N 0 1 295.339 -0.070 10 0 CBAEMN C[C@H](C(=O)N(C)C)N1CC[C@H](N2CCOCC2)C1 ZINC000173929232 289244951 /nfs/dbraw/zinc/24/49/51/289244951.db2.gz SJJCEOLYXMUVQI-NEPJUHHUSA-N 0 1 255.362 -0.130 10 0 CBAEMN [NH3+][C@@H](Cc1c[nH]c(I)n1)C(=O)[O-] ZINC000005116837 170067532 /nfs/dbraw/zinc/06/75/32/170067532.db2.gz QYRJIYLZOYRECO-BYPYZUCNSA-N 0 1 281.053 -0.031 10 0 CBAEMN CCS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCNCC1 ZINC000020184194 171047349 /nfs/dbraw/zinc/04/73/49/171047349.db2.gz DSKZBTPRAHLFKE-SNVBAGLBSA-N 0 1 275.374 -0.768 10 0 CBAEMN O=C([C@H]1CCCO1)N1CCC[C@H]1C(=O)N1CCNCC1 ZINC000020184163 171047527 /nfs/dbraw/zinc/04/75/27/171047527.db2.gz ZUVZEXDKBHSEDY-NWDGAFQWSA-N 0 1 281.356 -0.412 10 0 CBAEMN CS(=O)(=O)CC[C@@H](N)C(=O)N1CCSCC1 ZINC000020257275 171111730 /nfs/dbraw/zinc/11/17/30/171111730.db2.gz WNRNIKNMFUMDMM-MRVPVSSYSA-N 0 1 266.388 -0.676 10 0 CBAEMN CN(C)CCNS(=O)(=O)c1ccc(NN)nc1 ZINC000020562340 171252384 /nfs/dbraw/zinc/25/23/84/171252384.db2.gz XNFKBXFUCKFREM-UHFFFAOYSA-N 0 1 259.335 -0.793 10 0 CBAEMN CSCC[C@H](NC(=O)[C@H]1CSC[NH2+]1)C(=O)[O-] ZINC000032026603 171687131 /nfs/dbraw/zinc/68/71/31/171687131.db2.gz RDPSPVBIUVCUDM-NKWVEPMBSA-N 0 1 264.372 -0.029 10 0 CBAEMN CC(C)CNC(=O)[C@@H](C)NCCNS(C)(=O)=O ZINC000035207951 172052654 /nfs/dbraw/zinc/05/26/54/172052654.db2.gz QSFJLNOXKTZCQD-SECBINFHSA-N 0 1 265.379 -0.714 10 0 CBAEMN CC(C)CCNC(=O)[C@H](C)NCCNS(C)(=O)=O ZINC000035207966 172052766 /nfs/dbraw/zinc/05/27/66/172052766.db2.gz XKEUUZXUOKVUGG-JTQLQIEISA-N 0 1 279.406 -0.324 10 0 CBAEMN CCC(C)(C)NC(=O)[C@H](C)NCCNS(C)(=O)=O ZINC000035207974 172053142 /nfs/dbraw/zinc/05/31/42/172053142.db2.gz ZMYFGAZYSHQJTN-VIFPVBQESA-N 0 1 279.406 -0.182 10 0 CBAEMN O=C([O-])CC[NH+]1CCN(C(=O)C2=COCCO2)CC1 ZINC000035680958 172353406 /nfs/dbraw/zinc/35/34/06/172353406.db2.gz WQJXQHIISOWPPB-UHFFFAOYSA-N 0 1 270.285 -0.507 10 0 CBAEMN C[C@H](NC(=O)[C@H](N)CCS(C)(=O)=O)[C@@H]1CCCO1 ZINC000035734928 172387081 /nfs/dbraw/zinc/38/70/81/172387081.db2.gz FQSAMZMRCAJAFE-AEJSXWLSSA-N 0 1 278.374 -0.568 10 0 CBAEMN COc1ccc(NC(=O)C(=O)N2CCNCC2)cn1 ZINC000037325733 173126292 /nfs/dbraw/zinc/12/62/92/173126292.db2.gz MYTOXZMBSBZCHW-UHFFFAOYSA-N 0 1 264.285 -0.540 10 0 CBAEMN CC[C@H](C)N1C(=O)C[C@H](NCCC(=O)N(C)C)C1=O ZINC000037752134 173675970 /nfs/dbraw/zinc/67/59/70/173675970.db2.gz ZMKIZTIUWKXSLA-UWVGGRQHSA-N 0 1 269.345 -0.020 10 0 CBAEMN O=C([O-])C[C@@H]1CCCC[N@@H+]1[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000038027906 174015251 /nfs/dbraw/zinc/01/52/51/174015251.db2.gz CCKMCDNDJLADNA-AEJSXWLSSA-N 0 1 277.342 -0.527 10 0 CBAEMN CN(CC(=O)N1CCNCC1)C(=O)c1cnns1 ZINC000038031172 174024491 /nfs/dbraw/zinc/02/44/91/174024491.db2.gz IXBWOQVXNRKQLT-UHFFFAOYSA-N 0 1 269.330 -0.958 10 0 CBAEMN C[C@@H](C(=O)N1CCCC1)N(C)CC(=O)N1CCNCC1 ZINC000038031541 174026122 /nfs/dbraw/zinc/02/61/22/174026122.db2.gz VWRRVEKQNPZDGB-LBPRGKRZSA-N 0 1 282.388 -0.639 10 0 CBAEMN CS(=O)(=O)N1CCC([N@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042566 174046610 /nfs/dbraw/zinc/04/66/10/174046610.db2.gz CGFNWLUUNQBYEN-SNVBAGLBSA-N 0 1 276.358 -0.041 10 0 CBAEMN CC[C@@H](C)N1C(=O)C[C@@H](NC[C@@H]2COCCO2)C1=O ZINC000038061270 174072389 /nfs/dbraw/zinc/07/23/89/174072389.db2.gz SIQWNUDKLKDUIY-GMTAPVOTSA-N 0 1 270.329 -0.083 10 0 CBAEMN O=C1C[C@@H](NC[C@H]2COCCO2)C(=O)N1C1CC1 ZINC000038061285 174072400 /nfs/dbraw/zinc/07/24/00/174072400.db2.gz GOAXNKQHQHFHPW-VHSXEESVSA-N 0 1 254.286 -0.719 10 0 CBAEMN CC[C@H](C)N1C(=O)C[C@@H](NC[C@@H]2COCCO2)C1=O ZINC000038061271 174072402 /nfs/dbraw/zinc/07/24/02/174072402.db2.gz SIQWNUDKLKDUIY-HBNTYKKESA-N 0 1 270.329 -0.083 10 0 CBAEMN NNc1cc(S(=O)(=O)NC[C@H]2COCCO2)ccn1 ZINC000038063208 174074683 /nfs/dbraw/zinc/07/46/83/174074683.db2.gz LJCYKPKCXZRXBX-QMMMGPOBSA-N 0 1 288.329 -0.939 10 0 CBAEMN CCN1C(=O)C[C@H](NC[C@H]2CCS(=O)(=O)C2)C1=O ZINC000038083829 174093617 /nfs/dbraw/zinc/09/36/17/174093617.db2.gz FZNJMEOHXBOFJZ-BDAKNGLRSA-N 0 1 274.342 -0.842 10 0 CBAEMN NC(=O)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000040471112 174279457 /nfs/dbraw/zinc/27/94/57/174279457.db2.gz OMSMPWHEGLNQOD-ZJUUUORDSA-N 0 1 279.296 -0.999 10 0 endogenous,in-man CBAEMN NC(=O)C[C@@H]([NH3+])C(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000040478972 174283724 /nfs/dbraw/zinc/28/37/24/174283724.db2.gz OMXMXMOUYJDRAJ-SECBINFHSA-N 0 1 265.269 -0.796 10 0 CBAEMN NCC(=O)NCC(=O)NCc1ccccc1-n1cccn1 ZINC000040495729 174294572 /nfs/dbraw/zinc/29/45/72/174294572.db2.gz NBADOGTYFAGUKH-UHFFFAOYSA-N 0 1 287.323 -0.437 10 0 CBAEMN CN(C[C@@H]1CC[N@@H+](C)C1)C(=O)N[C@@H](CCO)C(=O)[O-] ZINC000071192299 176073523 /nfs/dbraw/zinc/07/35/23/176073523.db2.gz OCWJQCXLPITROT-ZJUUUORDSA-N 0 1 273.333 -0.585 10 0 CBAEMN CC(=O)NC[C@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O ZINC000077265316 177246735 /nfs/dbraw/zinc/24/67/35/177246735.db2.gz XRLWKLGZPLFETO-UPJWGTAASA-N 0 1 265.313 -0.564 10 0 CBAEMN CCc1nsc(NCC(=O)N2CCNCC2)n1 ZINC000087642393 544433662 /nfs/dbraw/zinc/43/36/62/544433662.db2.gz BWOLVGAGYOBVFL-UHFFFAOYSA-N 0 1 255.347 -0.056 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(C[C@H]2CCCO2)CC1 ZINC000167840277 544479423 /nfs/dbraw/zinc/47/94/23/544479423.db2.gz MEOQEYMWKAFEOY-NEPJUHHUSA-N 0 1 271.361 -0.717 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)Cc2cc[nH]n2)C[C@@H]1C ZINC000173291518 544480553 /nfs/dbraw/zinc/48/05/53/544480553.db2.gz IHPUBDCTKRZDEP-WDEREUQCSA-N 0 1 266.345 -0.134 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)Cc2ccn[nH]2)C[C@@H]1C ZINC000173291518 544480557 /nfs/dbraw/zinc/48/05/57/544480557.db2.gz IHPUBDCTKRZDEP-WDEREUQCSA-N 0 1 266.345 -0.134 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N[C@@H](C(=O)NC)C(C)C ZINC000183655763 419511268 /nfs/dbraw/zinc/51/12/68/419511268.db2.gz SMHYJOAGZVSARV-DTWKUNHWSA-N 0 1 272.349 -0.419 10 0 CBAEMN CO[C@]1(C(=O)N2CCN3C[C@H](O)C[C@H]3C2)CCOC1 ZINC000405648408 544588430 /nfs/dbraw/zinc/58/84/30/544588430.db2.gz FOJSPHNSAUUBCV-DMDPSCGWSA-N 0 1 270.329 -0.931 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@@](C)(C(F)F)C1 ZINC000663003147 419808151 /nfs/dbraw/zinc/80/81/51/419808151.db2.gz VZWIUBVOESIHDZ-GMSGAONNSA-N 0 1 252.261 -0.157 10 0 CBAEMN CO[C@@H]1CS(=O)(=O)C[C@H]1Nc1ncnc2[nH]cnc21 ZINC000664268897 419893393 /nfs/dbraw/zinc/89/33/93/419893393.db2.gz VMYLKZSKPREUCR-RNFRBKRXSA-N 0 1 283.313 -0.423 10 0 CBAEMN CO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@@H]1CO[C@@H](C2CC2)C1 ZINC000668508837 544705282 /nfs/dbraw/zinc/70/52/82/544705282.db2.gz XARSVMPGRAIVTC-NNYUYHANSA-N 0 1 275.370 -0.045 10 0 CBAEMN CC[C@H](NS(=O)(=O)c1ccccc1O)C(N)=O ZINC000379200724 420196407 /nfs/dbraw/zinc/19/64/07/420196407.db2.gz YMVPFZNZRIEBTF-ZETCQYMHSA-N 0 1 258.299 -0.066 10 0 CBAEMN Cn1ncc2c1ncnc2N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404191247 420223920 /nfs/dbraw/zinc/22/39/20/420223920.db2.gz LEJGCYDDSAIVMT-QWRGUYRKSA-N 0 1 274.328 -0.070 10 0 CBAEMN c1nc2ncnc(N3CC[C@@H]4OCCN[C@H]4C3)c2[nH]1 ZINC000404226323 420225097 /nfs/dbraw/zinc/22/50/97/420225097.db2.gz NPDPKXQZPCBYPD-IUCAKERBSA-N 0 1 260.301 -0.080 10 0 CBAEMN NCc1nnn(C2COC2)c1I ZINC000675051187 544923513 /nfs/dbraw/zinc/92/35/13/544923513.db2.gz CQQAYENACHRDJP-UHFFFAOYSA-N 0 1 280.069 -0.087 10 0 CBAEMN CO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@@H]1CCC(=O)N[C@@H]1C ZINC000660479352 420491828 /nfs/dbraw/zinc/49/18/28/420491828.db2.gz QTMOKASQVNFSGQ-DOLQZWNJSA-N 0 1 276.358 -0.945 10 0 CBAEMN CCN(CC)C(=O)CN1CCC[C@](O)(C(N)=O)C1 ZINC000367490502 276317366 /nfs/dbraw/zinc/31/73/66/276317366.db2.gz UGJBUYIVPKULHQ-GFCCVEGCSA-N 0 1 257.334 -0.833 10 0 CBAEMN CNCc1nnn(S(C)(=O)=O)c1-c1ccnn1C ZINC000725257545 545083503 /nfs/dbraw/zinc/08/35/03/545083503.db2.gz QDTDTCXTRGUPBC-UHFFFAOYSA-N 0 1 270.318 -0.794 10 0 CBAEMN CC(C)(C)OC(=O)c1[n-]nnc1[C@H]1C[NH2+]CCN1 ZINC000725266582 545083684 /nfs/dbraw/zinc/08/36/84/545083684.db2.gz RJIVLQCPBPAGGY-SSDOTTSWSA-N 0 1 253.306 -0.006 10 0 CBAEMN CCOC(=O)CC(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000725263344 545083711 /nfs/dbraw/zinc/08/37/11/545083711.db2.gz OHAHIVRBHRIUFZ-ZETCQYMHSA-N 0 1 253.262 -0.184 10 0 CBAEMN CC(=O)NCC(=O)N1CCC([N@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000038042419 278092426 /nfs/dbraw/zinc/09/24/26/278092426.db2.gz QUYGPWKWSSNLDQ-LBPRGKRZSA-N 0 1 297.355 -0.338 10 0 CBAEMN O=C(c1ccn[nH]1)N1CC[C@@H](N2CCOCC2)C1 ZINC000172753461 280218472 /nfs/dbraw/zinc/21/84/72/280218472.db2.gz YHUUHBABBXCOKJ-SNVBAGLBSA-N 0 1 250.302 -0.044 10 0 CBAEMN Cc1c(CN[C@@H]2CCC(=O)N(C)C2=O)cnn1C ZINC000093650381 280227488 /nfs/dbraw/zinc/22/74/88/280227488.db2.gz RFNZFMIEAXNIIR-SNVBAGLBSA-N 0 1 250.302 -0.034 10 0 CBAEMN O=C(CN1CSCC1=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000578014310 327295396 /nfs/dbraw/zinc/29/53/96/327295396.db2.gz IQOGBMMLHJGJPI-ZJUUUORDSA-N 0 1 285.369 -0.891 10 0 CBAEMN CCOC(=O)N1CCN(C(=O)[C@H](N)COC)CC1 ZINC000159783740 327563913 /nfs/dbraw/zinc/56/39/13/327563913.db2.gz NRJGSQLWSWTILK-SECBINFHSA-N 0 1 259.306 -0.739 10 0 CBAEMN CC(=O)N[C@H](C(=O)N1CC[C@@H]2OCCN[C@H]2C1)C(C)C ZINC000584470871 329493706 /nfs/dbraw/zinc/49/37/06/329493706.db2.gz MZJLYXMAUDXPGJ-AVGNSLFASA-N 0 1 283.372 -0.264 10 0 CBAEMN CCOc1nccnc1N(C)CC(=O)N1CCNCC1 ZINC000568732405 334838149 /nfs/dbraw/zinc/83/81/49/334838149.db2.gz SZXCYSBWLPGVOO-UHFFFAOYSA-N 0 1 279.344 -0.257 10 0 CBAEMN CC(C)[C@H](CN(C)C)NS(=O)(=O)c1c[nH]nc1N ZINC000049193020 519814721 /nfs/dbraw/zinc/81/47/21/519814721.db2.gz JZCLVAAWPTZSKM-QMMMGPOBSA-N 0 1 275.378 -0.144 10 0 CBAEMN CC(C)CCNC(=O)CNCCNS(C)(=O)=O ZINC000049283939 519656085 /nfs/dbraw/zinc/65/60/85/519656085.db2.gz HUGRRVSXAFGTSB-UHFFFAOYSA-N 0 1 265.379 -0.713 10 0 CBAEMN CCO[C@@H]1CCCN([C@@H]2CS(=O)(=O)C[C@@H]2N)C1 ZINC000054493331 520321706 /nfs/dbraw/zinc/32/17/06/520321706.db2.gz OGXYQIFEOZJDTP-OUAUKWLOSA-N 0 1 262.375 -0.388 10 0 CBAEMN CCS(=O)(=O)N1CCC(NCc2cn(C)nn2)CC1 ZINC000054859046 521662668 /nfs/dbraw/zinc/66/26/68/521662668.db2.gz NRPQZQUWYSXXKJ-UHFFFAOYSA-N 0 1 287.389 -0.281 10 0 CBAEMN COCC[C@H](N)C(=O)NC1CCS(=O)(=O)CC1 ZINC000052791653 521942591 /nfs/dbraw/zinc/94/25/91/521942591.db2.gz JGRCDZJRRNOMEO-VIFPVBQESA-N 0 1 264.347 -0.956 10 0 CBAEMN COCC[C@H](NC(=O)N[C@H]1CC[N@@H+](C)C1)C(=O)[O-] ZINC000052787599 521965256 /nfs/dbraw/zinc/96/52/56/521965256.db2.gz BCJDCCNHPMHEGW-IUCAKERBSA-N 0 1 259.306 -0.521 10 0 CBAEMN C[N@@H+](CC1(C(=O)[O-])CCOCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000052198635 522592049 /nfs/dbraw/zinc/59/20/49/522592049.db2.gz JLBRZEWCLJGOOY-SNVBAGLBSA-N 0 1 291.369 -0.013 10 0 CBAEMN CNc1ncccc1S(=O)(=O)NCc1nn[nH]n1 ZINC000050672808 522713108 /nfs/dbraw/zinc/71/31/08/522713108.db2.gz VXMCSUQGJBUQNG-UHFFFAOYSA-N 0 1 269.290 -0.885 10 0 CBAEMN CN(Cc1cccnc1)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054493548 523418395 /nfs/dbraw/zinc/41/83/95/523418395.db2.gz NCQZMNNAZTVOMQ-WDEREUQCSA-N 0 1 255.343 -0.362 10 0 CBAEMN COCCN([C@@H](C)COC)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054493395 523780970 /nfs/dbraw/zinc/78/09/70/523780970.db2.gz UGWBEYXHKFVHKE-GARJFASQSA-N 0 1 280.390 -0.906 10 0 CBAEMN C[C@@H](CN1CCCC1)NS(=O)(=O)c1cnc(N)nc1 ZINC000050674590 524591809 /nfs/dbraw/zinc/59/18/09/524591809.db2.gz DISCXAPMUWMPFI-VIFPVBQESA-N 0 1 285.373 -0.179 10 0 CBAEMN CC[C@@H](O)CN1CCN(CC(=O)N(C)C2CC2)CC1 ZINC000174094105 529227850 /nfs/dbraw/zinc/22/78/50/529227850.db2.gz IMZUPWCAEVJYDD-CYBMUJFWSA-N 0 1 269.389 -0.004 10 0 CBAEMN COCCCNC(=O)CN1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173760129 536567590 /nfs/dbraw/zinc/56/75/90/536567590.db2.gz NRVFTICSUFVROS-LLVKDONJSA-N 0 1 297.359 -0.361 10 0 CBAEMN CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@@H](C)O ZINC000000899270 560179368 /nfs/dbraw/zinc/17/93/68/560179368.db2.gz SFVVQRJOGUKCEG-ZRQNBYAXSA-N 0 1 299.367 -0.327 10 0 in-vitro CBAEMN CC(C)[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000014439795 571705835 /nfs/dbraw/zinc/70/58/35/571705835.db2.gz VLDVBZICYBVQHB-RKDXNWHRSA-N 0 1 254.290 -0.495 10 0 endogenous,in-man CBAEMN COC(=O)[C@@H]1CN([C@H]2CC(=O)N(C)C2=O)C[C@@H]1C ZINC000300239947 582130503 /nfs/dbraw/zinc/13/05/03/582130503.db2.gz RDEFJLJQDXYHPA-YIZRAAEISA-N 0 1 254.286 -0.515 10 0 CBAEMN CCn1[n-]nnc1=NC(=O)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000888340015 584493623 /nfs/dbraw/zinc/49/36/23/584493623.db2.gz XYHSETLYHICFOQ-JTQLQIEISA-N 0 1 279.348 -0.183 10 0 CBAEMN O=C(N[C@H]1CCCn2ncnc21)C1CN([C@@H]2CCOC2)C1 ZINC000896892446 584706403 /nfs/dbraw/zinc/70/64/03/584706403.db2.gz KGTQEICJOGVHCI-NEPJUHHUSA-N 0 1 291.355 -0.050 10 0 CBAEMN CN1C[C@H](O)C[C@@]1(C)C(=O)NC[C@@H](O)C(C)(C)C ZINC000901071938 584845089 /nfs/dbraw/zinc/84/50/89/584845089.db2.gz KVZGXVZSZWREQP-BREBYQMCSA-N 0 1 258.362 -0.035 10 0 CBAEMN C[NH+](C)[C@H](CNC(=O)[C@H]([NH3+])CC(N)=O)c1cccs1 ZINC000040827292 656005571 /nfs/dbraw/zinc/00/55/71/656005571.db2.gz XWJMWLCWRDYKPK-RKDXNWHRSA-N 0 1 284.385 -0.330 10 0 CBAEMN C[N@H+]1CCC[C@H](C(=O)N2CCC(O)(C(=O)[O-])CC2)C1 ZINC000071779918 656041998 /nfs/dbraw/zinc/04/19/98/656041998.db2.gz GAWZVQDRCVVWQW-JTQLQIEISA-N 0 1 270.329 -0.234 10 0 CBAEMN C[C@H]1CN(C(=O)CN2CC[C@H](CCO)C2)CCO1 ZINC000252893681 656123706 /nfs/dbraw/zinc/12/37/06/656123706.db2.gz RHZSGNZOMSPWDW-NWDGAFQWSA-N 0 1 256.346 -0.062 10 0 CBAEMN COc1ccnc(N2CCO[C@H](C[N@@H+](C)CC(=O)[O-])C2)n1 ZINC000262089421 656128399 /nfs/dbraw/zinc/12/83/99/656128399.db2.gz GQUGCUPNEZXBJI-SNVBAGLBSA-N 0 1 296.327 -0.293 10 0 CBAEMN COC[C@H](N)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000262296540 656130657 /nfs/dbraw/zinc/13/06/57/656130657.db2.gz NLEGTKXPTLZMIY-VIFPVBQESA-N 0 1 278.312 -0.211 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@H](O)c1ccccc1OC ZINC000262339872 656131289 /nfs/dbraw/zinc/13/12/89/656131289.db2.gz SRQAFGLOZYQELW-MNOVXSKESA-N 0 1 268.313 -0.182 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)[C@@H](C)n2cncn2)C1 ZINC000262848471 656134019 /nfs/dbraw/zinc/13/40/19/656134019.db2.gz WFJAPARBBQGVRW-KPPDAEKUSA-N 0 1 295.343 -0.107 10 0 CBAEMN CCOC(=O)/C=C\CN1CCC[C@@](O)(C(N)=O)C1 ZINC000310946666 656144878 /nfs/dbraw/zinc/14/48/78/656144878.db2.gz XUHICDKSRBKEPL-FHMRSRPSSA-N 0 1 256.302 -0.582 10 0 CBAEMN COC(=O)c1ncsc1S(=O)(=O)N[C@@H](C)[C@@H](C)O ZINC000344909902 656154470 /nfs/dbraw/zinc/15/44/70/656154470.db2.gz DJKINVHBKUPMLE-NTSWFWBYSA-N 0 1 294.354 -0.023 10 0 CBAEMN O=S1(=O)C[C@@H](O)[C@H](N[C@@H]2COC3(CCC3)C2)C1 ZINC000700423847 656175934 /nfs/dbraw/zinc/17/59/34/656175934.db2.gz OCSWDHOWPZJCLE-IVZWLZJFSA-N 0 1 261.343 -0.555 10 0 CBAEMN O=S1(=O)C[C@@H](O)[C@H](N[C@@H]2CO[C@H](C3CC3)C2)C1 ZINC000700616638 656176530 /nfs/dbraw/zinc/17/65/30/656176530.db2.gz SJBYTYBXGIFDSK-ZDCRXTMVSA-N 0 1 261.343 -0.699 10 0 CBAEMN COC[C@]1(C(=O)NCCn2cc(C)cn2)CNCCO1 ZINC000710714044 656199850 /nfs/dbraw/zinc/19/98/50/656199850.db2.gz ZOJNZFYVJZUYMV-ZDUSSCGKSA-N 0 1 282.344 -0.687 10 0 CBAEMN COC[C@]1(C(=O)N2CCS[C@@H](C)C2)CNCCO1 ZINC000710763040 656201485 /nfs/dbraw/zinc/20/14/85/656201485.db2.gz OZVRPWONUSYLJY-JQWIXIFHSA-N 0 1 274.386 -0.045 10 0 CBAEMN COC[C@@]1(C(=O)NCC[C@H]2CCCO2)CNCCO1 ZINC000710791913 656202855 /nfs/dbraw/zinc/20/28/55/656202855.db2.gz YZNCACGBWCVAFY-DGCLKSJQSA-N 0 1 272.345 -0.323 10 0 CBAEMN COC[C@]1(C(=O)NC[C@H](O)C(C)(C)C)CNCCO1 ZINC000710854039 656205762 /nfs/dbraw/zinc/20/57/62/656205762.db2.gz SOEFLWCYFKPHDF-GWCFXTLKSA-N 0 1 274.361 -0.485 10 0 CBAEMN CN1C[C@@H](O)C[C@@]1(C)C(=O)N1CC(NC(=O)C2CC2)C1 ZINC000907521942 656519460 /nfs/dbraw/zinc/51/94/60/656519460.db2.gz IINFNIKSAUREAI-FZMZJTMJSA-N 0 1 281.356 -0.822 10 0 CBAEMN CN1CCC[C@@H]1C(=O)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 ZINC000909170855 656789339 /nfs/dbraw/zinc/78/93/39/656789339.db2.gz WKBWSGCIIOLTPG-DDHJBXDOSA-N 0 1 264.329 -0.232 10 0 CBAEMN COC(=O)[C@@H](O)CNC(=O)[C@@H](N)c1ccccc1 ZINC000083391472 178396864 /nfs/dbraw/zinc/39/68/64/178396864.db2.gz NRSSIJAKZFETAM-UWVGGRQHSA-N 0 1 252.270 -0.664 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1cccc(OCC(=O)OC)c1 ZINC000262200679 536662495 /nfs/dbraw/zinc/66/24/95/536662495.db2.gz DAAYERSNXXIMST-GFCCVEGCSA-N 0 1 296.323 -0.172 10 0 CBAEMN CN(C)[C@H]1CCN(C(=O)NC[C@@H]2CCCS2(=O)=O)C1 ZINC000124479467 282261718 /nfs/dbraw/zinc/26/17/18/282261718.db2.gz QVOJDROFQABDCS-QWRGUYRKSA-N 0 1 289.401 -0.091 10 0 CBAEMN CN(CC(=O)N1CCNCC1)Cc1ccccc1C(N)=O ZINC000038031452 282346695 /nfs/dbraw/zinc/34/66/95/282346695.db2.gz DLRAOSAKPVAGJY-UHFFFAOYSA-N 0 1 290.367 -0.351 10 0 CBAEMN CC(C)c1cc(C(=O)N2CCOC[C@@H]2C(N)=O)n[nH]1 ZINC000091785723 180255589 /nfs/dbraw/zinc/25/55/89/180255589.db2.gz OTSJKNLOXOWUTR-SNVBAGLBSA-N 0 1 266.301 -0.141 10 0 CBAEMN CCN1CCC[C@@H](NS(=O)(=O)N(C)CCOC)C1 ZINC000110110023 186285761 /nfs/dbraw/zinc/28/57/61/186285761.db2.gz MHRCGSXNVUFQAR-LLVKDONJSA-N 0 1 279.406 -0.117 10 0 CBAEMN C[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)N1CCOCC1 ZINC000034936775 351385668 /nfs/dbraw/zinc/38/56/68/351385668.db2.gz OKUDBYJJPQNMKF-UWVGGRQHSA-N 0 1 276.358 -0.990 10 0 CBAEMN CN1CC[NH+](CCCNC(=O)CCCC(=O)[O-])CC1 ZINC000037791965 351404038 /nfs/dbraw/zinc/40/40/38/351404038.db2.gz CBHPYZFIRINJHF-UHFFFAOYSA-N 0 1 271.361 -0.005 10 0 CBAEMN CNC(=O)CN1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 ZINC000105915293 351793153 /nfs/dbraw/zinc/79/31/53/351793153.db2.gz UOIXFUOXDNNERM-AWEZNQCLSA-N 0 1 298.431 -0.541 10 0 CBAEMN COCCN1CCCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110361806 351799343 /nfs/dbraw/zinc/79/93/43/351799343.db2.gz STZVDDDUBVIWDV-NSHDSACASA-N 0 1 269.345 -0.697 10 0 CBAEMN O=C([O-])[C@@H]1C[NH2+]CCN1S(=O)(=O)Cc1cccnc1 ZINC000095073819 351767275 /nfs/dbraw/zinc/76/72/75/351767275.db2.gz PYGRGSFWPJDTTR-JTQLQIEISA-N 0 1 285.325 -0.730 10 0 CBAEMN O=S(=O)([N-]CC1CC[NH2+]CC1)c1ncccn1 ZINC000095073358 351767396 /nfs/dbraw/zinc/76/73/96/351767396.db2.gz JKHOMVJBCQJWGE-UHFFFAOYSA-N 0 1 256.331 -0.246 10 0 CBAEMN O=S(=O)([N-]C[C@@H]1CCCC[NH2+]1)c1ncccn1 ZINC000095073319 351767768 /nfs/dbraw/zinc/76/77/68/351767768.db2.gz BYFQTJIYMNDLNY-VIFPVBQESA-N 0 1 256.331 -0.103 10 0 CBAEMN O=C([O-])[C@@H]1CN(S(=O)(=O)c2cccs2)CC[NH2+]1 ZINC000095078182 351767806 /nfs/dbraw/zinc/76/78/06/351767806.db2.gz GICZDSIURUBIIM-ZETCQYMHSA-N 0 1 276.339 -0.205 10 0 CBAEMN CC(C)N1CCO[C@@H](CN2CCN(C(N)=O)CC2)C1 ZINC000117467805 351826413 /nfs/dbraw/zinc/82/64/13/351826413.db2.gz PTPQXKULNVJPRN-LBPRGKRZSA-N 0 1 270.377 -0.208 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(Cc2cccnc2)CC1 ZINC000159347320 351961917 /nfs/dbraw/zinc/96/19/17/351961917.db2.gz CZTIXFQZODTAFS-ZDUSSCGKSA-N 0 1 278.356 -0.301 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(Cc2ccccn2)CC1 ZINC000159302709 351961936 /nfs/dbraw/zinc/96/19/36/351961936.db2.gz OMPWVDROAFBZQB-CYBMUJFWSA-N 0 1 278.356 -0.301 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(Cc2ccncc2)CC1 ZINC000159292314 351962622 /nfs/dbraw/zinc/96/26/22/351962622.db2.gz YHPCLNDOIATPBQ-CYBMUJFWSA-N 0 1 278.356 -0.301 10 0 CBAEMN CCC[C@@H](C(=O)N[C@H]1CCC(=O)NC1=O)N(C)C ZINC000161583946 351974635 /nfs/dbraw/zinc/97/46/35/351974635.db2.gz SNIRWPAFTDGRKV-IUCAKERBSA-N 0 1 255.318 -0.362 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@H]1CCN(CC(F)(F)F)C1 ZINC000167821448 351990827 /nfs/dbraw/zinc/99/08/27/351990827.db2.gz QRASYMMHOGHGLL-BDAKNGLRSA-N 0 1 283.294 -0.040 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@@H]1CCN(CC(F)(F)F)C1 ZINC000167821348 351990970 /nfs/dbraw/zinc/99/09/70/351990970.db2.gz QRASYMMHOGHGLL-DTWKUNHWSA-N 0 1 283.294 -0.040 10 0 CBAEMN C[C@@H]1CN(C(=O)CN(C)C)C[C@H]1N1CCOCC1 ZINC000173979981 352043162 /nfs/dbraw/zinc/04/31/62/352043162.db2.gz SAIMIIPSTNNZDE-VXGBXAGGSA-N 0 1 255.362 -0.273 10 0 CBAEMN CC(C)NC(=O)CN1CC[C@@H](N2CCOCC2)C1 ZINC000173942840 352043371 /nfs/dbraw/zinc/04/33/71/352043371.db2.gz QCZPJZHSPRIYRL-GFCCVEGCSA-N 0 1 255.362 -0.083 10 0 CBAEMN CC[C@@H](O)CN1CCN([C@H]2CCN(C)C2=O)CC1 ZINC000174075380 352044269 /nfs/dbraw/zinc/04/42/69/352044269.db2.gz IPBYCTUBTXWCPJ-NEPJUHHUSA-N 0 1 255.362 -0.394 10 0 CBAEMN CC(C)CN(CC(N)=O)C[C@@H](O)CN1CCCC1=O ZINC000171883208 352018095 /nfs/dbraw/zinc/01/80/95/352018095.db2.gz UBBFXDIHIHNCIL-LLVKDONJSA-N 0 1 271.361 -0.587 10 0 CBAEMN Cc1nc([C@@H]2CN([C@@H](C)C(=O)N(C)C)CCO2)n[nH]1 ZINC000173357264 352036862 /nfs/dbraw/zinc/03/68/62/352036862.db2.gz ASWOWFMZVCHZHO-WPRPVWTQSA-N 0 1 267.333 -0.037 10 0 CBAEMN CCS(=O)(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173737148 352041043 /nfs/dbraw/zinc/04/10/43/352041043.db2.gz MFQKTMUTBKGFHN-MRVPVSSYSA-N 0 1 260.319 -0.164 10 0 CBAEMN COCC(=O)NC1CN(C(=O)[C@@H]2CCCc3[nH]ncc32)C1 ZINC000185222192 352117673 /nfs/dbraw/zinc/11/76/73/352117673.db2.gz UKGIIRZIXNCJCL-SNVBAGLBSA-N 0 1 292.339 -0.197 10 0 CBAEMN CN1CCN(C(=O)CN2CC[C@@H](N3CCOCC3)C2)CC1 ZINC000180514845 352094777 /nfs/dbraw/zinc/09/47/77/352094777.db2.gz PUTLVPHUJVBICP-CQSZACIVSA-N 0 1 296.415 -0.833 10 0 CBAEMN O=C(C[N@@H+]1C[C@@H](O)C[C@@H]1CO)[N-]OCc1ccccc1 ZINC000185155912 352116313 /nfs/dbraw/zinc/11/63/13/352116313.db2.gz LIINJYNBJHIZTM-OLZOCXBDSA-N 0 1 280.324 -0.338 10 0 CBAEMN C[C@@H]1C(=O)NCCCN1CCCC(=O)NC(N)=O ZINC000189308996 352167359 /nfs/dbraw/zinc/16/73/59/352167359.db2.gz JBWDYBNUHZJYIF-MRVPVSSYSA-N 0 1 256.306 -0.828 10 0 CBAEMN C[C@@H]1C(=O)NCCCN1CCCN1CCOCC1 ZINC000189293132 352167604 /nfs/dbraw/zinc/16/76/04/352167604.db2.gz DWYOVABWSILDMW-GFCCVEGCSA-N 0 1 255.362 -0.081 10 0 CBAEMN CO[C@@H](C)CS(=O)(=O)N1CC[C@H](N(C)C)C1 ZINC000195218788 352223983 /nfs/dbraw/zinc/22/39/83/352223983.db2.gz NOYNILPHXKPNEK-UWVGGRQHSA-N 0 1 250.364 -0.013 10 0 CBAEMN COC(=O)c1cncc(NC[C@H]2COCCN2)n1 ZINC000234633332 352283403 /nfs/dbraw/zinc/28/34/03/352283403.db2.gz XENUGTSCWRCRGJ-QMMMGPOBSA-N 0 1 252.274 -0.337 10 0 CBAEMN COC(=O)[C@@H]1C[C@@H]1C(=O)N(C)C[C@H](C)c1nn[nH]n1 ZINC000248423566 352351204 /nfs/dbraw/zinc/35/12/04/352351204.db2.gz FMKLHSLATCIMMX-BIIVOSGPSA-N 0 1 267.289 -0.429 10 0 CBAEMN COC(=O)[C@@H]1C[C@@H]1C(=O)N(C)C[C@@H](C)c1nn[nH]n1 ZINC000248423570 352351309 /nfs/dbraw/zinc/35/13/09/352351309.db2.gz FMKLHSLATCIMMX-GJMOJQLCSA-N 0 1 267.289 -0.429 10 0 CBAEMN O=C([N-]CCC[N@H+]1C[C@H](O)C[C@@H]1CO)C(F)(F)F ZINC000248387137 352351407 /nfs/dbraw/zinc/35/14/07/352351407.db2.gz AGFULSPFOGLNFB-HTQZYQBOSA-N 0 1 270.251 -0.518 10 0 CBAEMN O=C([N-]CCC[N@@H+]1C[C@H](O)C[C@@H]1CO)C(F)(F)F ZINC000248387137 352351409 /nfs/dbraw/zinc/35/14/09/352351409.db2.gz AGFULSPFOGLNFB-HTQZYQBOSA-N 0 1 270.251 -0.518 10 0 CBAEMN CC[C@H]1CN([C@H]2CCNC2=O)CCN1CCOC ZINC000245671070 352322449 /nfs/dbraw/zinc/32/24/49/352322449.db2.gz DJBVYSPEGUDZEO-RYUDHWBXSA-N 0 1 255.362 -0.083 10 0 CBAEMN CC[C@@H]1CN([C@H]2CCNC2=O)CCN1CCOC ZINC000245671069 352322579 /nfs/dbraw/zinc/32/25/79/352322579.db2.gz DJBVYSPEGUDZEO-NEPJUHHUSA-N 0 1 255.362 -0.083 10 0 CBAEMN C[C@@H]1C[N@H+]([C@H]2CCNC2=O)C[C@H]1N1CCOCC1 ZINC000245685440 352324191 /nfs/dbraw/zinc/32/41/91/352324191.db2.gz MURDTKPIRQQJTB-GRYCIOLGSA-N 0 1 253.346 -0.473 10 0 CBAEMN C[C@@H]1CN([C@H]2CCNC2=O)C[C@H]1N1CCOCC1 ZINC000245685440 352324193 /nfs/dbraw/zinc/32/41/93/352324193.db2.gz MURDTKPIRQQJTB-GRYCIOLGSA-N 0 1 253.346 -0.473 10 0 CBAEMN CCS(=O)(=O)NCCN1CCN(CCOC)[C@@H](C)C1 ZINC000246025721 352327569 /nfs/dbraw/zinc/32/75/69/352327569.db2.gz NFDXGXAVOINOFF-LBPRGKRZSA-N 0 1 293.433 -0.422 10 0 CBAEMN COCCOCCC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000246932602 352339845 /nfs/dbraw/zinc/33/98/45/352339845.db2.gz ZMHTZTSPOSCHSB-STQMWFEESA-N 0 1 288.388 -0.047 10 0 CBAEMN COC(=O)CNC(=O)CN1CC[C@]2(O)CCCC[C@H]2C1 ZINC000247958419 352349928 /nfs/dbraw/zinc/34/99/28/352349928.db2.gz FXZIRNFVNLIFCT-SMDDNHRTSA-N 0 1 284.356 -0.097 10 0 CBAEMN O=C(CN1CC[C@]2(O)CCCC[C@@H]2C1)N1CCNC(=O)C1 ZINC000248163184 352350178 /nfs/dbraw/zinc/35/01/78/352350178.db2.gz SMEAAMMITIWHRW-IUODEOHRSA-N 0 1 295.383 -0.428 10 0 CBAEMN C[C@H](NS(C)(=O)=O)C(=O)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000250207070 352372418 /nfs/dbraw/zinc/37/24/18/352372418.db2.gz RRQZPAPVLFRBGM-QWRGUYRKSA-N 0 1 289.401 -0.379 10 0 CBAEMN C[C@H](NS(C)(=O)=O)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000250207070 352372420 /nfs/dbraw/zinc/37/24/20/352372420.db2.gz RRQZPAPVLFRBGM-QWRGUYRKSA-N 0 1 289.401 -0.379 10 0 CBAEMN COCCN1CCN(Cc2noc(CN)n2)C[C@@H]1C ZINC000261893670 352400067 /nfs/dbraw/zinc/40/00/67/352400067.db2.gz AQFFADCYJCLBFT-JTQLQIEISA-N 0 1 269.349 -0.319 10 0 CBAEMN CC(C)[N@@H+]1C[C@H](C(=O)N2CCOCC2)[C@H](C(=O)[O-])C1 ZINC000253414413 352382667 /nfs/dbraw/zinc/38/26/67/352382667.db2.gz XKSLPHZMSDPMAE-WDEREUQCSA-N 0 1 270.329 -0.114 10 0 CBAEMN Cc1nnc([C@@H]2CN(C(=O)[C@H]3CCC[NH2+]3)CCO2)[n-]1 ZINC000261837656 352397247 /nfs/dbraw/zinc/39/72/47/352397247.db2.gz ZLNUQDIPXSFTGY-ZJUUUORDSA-N 0 1 265.317 -0.235 10 0 CBAEMN COCC[N@@H+]1CCN(C(=O)[C@@H]([NH3+])C2CCOCC2)C[C@H]1C ZINC000261840056 352397858 /nfs/dbraw/zinc/39/78/58/352397858.db2.gz IPTJBWISIOPQEH-OCCSQVGLSA-N 0 1 299.415 -0.081 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@H](Cn2ccnn2)C1 ZINC000262188224 352408859 /nfs/dbraw/zinc/40/88/59/352408859.db2.gz CAZGZIOOPPLEGE-QWRGUYRKSA-N 0 1 267.333 -0.510 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@H](Cn2ccnn2)C1 ZINC000262188227 352408868 /nfs/dbraw/zinc/40/88/68/352408868.db2.gz CAZGZIOOPPLEGE-WDEREUQCSA-N 0 1 267.333 -0.510 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H](Cn2ccnn2)C1 ZINC000262188219 352409529 /nfs/dbraw/zinc/40/95/29/352409529.db2.gz CAZGZIOOPPLEGE-GHMZBOCLSA-N 0 1 267.333 -0.510 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CCc2nc(C(C)C)nn2C1 ZINC000262230357 352411140 /nfs/dbraw/zinc/41/11/40/352411140.db2.gz GSOHFRHKQGPTMM-UWVGGRQHSA-N 0 1 281.360 -0.194 10 0 CBAEMN CCN(CC)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COC ZINC000262256274 352412485 /nfs/dbraw/zinc/41/24/85/352412485.db2.gz JBMZIKBYWBRLSP-QWRGUYRKSA-N 0 1 271.361 -0.181 10 0 CBAEMN COC[C@H](N)C(=O)N(C)CC(=O)NCc1ccccc1 ZINC000262289835 352414113 /nfs/dbraw/zinc/41/41/13/352414113.db2.gz MVEQWCMEPYWSRU-LBPRGKRZSA-N 0 1 279.340 -0.265 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CCN(CC(F)(F)F)C1=O ZINC000262312015 352415353 /nfs/dbraw/zinc/41/53/53/352415353.db2.gz PEOVNSMVCGNYDU-BQBZGAKWSA-N 0 1 283.250 -0.761 10 0 CBAEMN O=C(C[C@H]1COCCN1)N1CCC[C@H](Cn2cncn2)C1 ZINC000262343601 352417383 /nfs/dbraw/zinc/41/73/83/352417383.db2.gz ICMCTTQSIMELAT-STQMWFEESA-N 0 1 293.371 -0.105 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CCC[C@@H](C(=O)N(C)C)C1 ZINC000262351237 352417918 /nfs/dbraw/zinc/41/79/18/352417918.db2.gz ULLNJXXSEGYWJH-MXWKQRLJSA-N 0 1 271.361 -0.277 10 0 CBAEMN COC[C@H](N)C(=O)NCCNC(=O)c1cccc(OC)c1 ZINC000262351232 352418484 /nfs/dbraw/zinc/41/84/84/352418484.db2.gz ULKCQKYGCXZQNG-LBPRGKRZSA-N 0 1 295.339 -0.485 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H](c2nnc(C)[nH]2)C1 ZINC000262384421 352419063 /nfs/dbraw/zinc/41/90/63/352419063.db2.gz YGWPCIBUMICVLI-NXEZZACHSA-N 0 1 267.333 -0.207 10 0 CBAEMN COC[C@H](N)C(=O)NCCN1C(=O)c2ccccc2C1=O ZINC000262367766 352419259 /nfs/dbraw/zinc/41/92/59/352419259.db2.gz WGIGKMXENYLDJN-NSHDSACASA-N 0 1 291.307 -0.628 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000262481831 352423542 /nfs/dbraw/zinc/42/35/42/352423542.db2.gz ZPBZMFIWFKUXBH-GHMZBOCLSA-N 0 1 267.333 -0.510 10 0 CBAEMN COC[C@H](N)C(=O)NCCc1cn2ccccc2n1 ZINC000263266685 352440657 /nfs/dbraw/zinc/44/06/57/352440657.db2.gz VJGADLPLMYRFSB-NSHDSACASA-N 0 1 262.313 -0.033 10 0 CBAEMN CCn1c(C)nnc1CN(C)CC(=O)N1CCNCC1 ZINC000261979992 352402519 /nfs/dbraw/zinc/40/25/19/352402519.db2.gz HQTMHLILODHODJ-UHFFFAOYSA-N 0 1 280.376 -0.530 10 0 CBAEMN O=C(CC[N@H+]1CCC[C@H](n2cncn2)C1)N1CCNCC1 ZINC000262019556 352403415 /nfs/dbraw/zinc/40/34/15/352403415.db2.gz GBWFOUSFVFZNAH-ZDUSSCGKSA-N 0 1 292.387 -0.263 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1ccc(C(=O)OC)o1 ZINC000262024718 352404462 /nfs/dbraw/zinc/40/44/62/352404462.db2.gz JCFKOWOYCKGNFJ-MRVPVSSYSA-N 0 1 256.258 -0.344 10 0 CBAEMN COCCN1CC[N@@H+](CCC(=O)N2CC[NH2+]CC2)C[C@@H]1C ZINC000262065044 352405109 /nfs/dbraw/zinc/40/51/09/352405109.db2.gz JLPVHTQBDAICEX-AWEZNQCLSA-N 0 1 298.431 -0.539 10 0 CBAEMN CN(C[C@@H]1CC[N@@H+](C)C1)S(=O)(=O)c1ncc[n-]1 ZINC000310305829 352759393 /nfs/dbraw/zinc/75/93/93/352759393.db2.gz VKBNTIJCCMQZPC-SECBINFHSA-N 0 1 258.347 -0.018 10 0 CBAEMN C[C@H]1CCCCN1C(=O)CN1CCC[C@@](O)(C(N)=O)C1 ZINC000375495671 353762035 /nfs/dbraw/zinc/76/20/35/353762035.db2.gz ACFLJJCATYLIKC-FZMZJTMJSA-N 0 1 283.372 -0.300 10 0 CBAEMN CC(C)[C@@H](C)NS(=O)(=O)C[C@@H]1CNCCO1 ZINC000381201017 353783014 /nfs/dbraw/zinc/78/30/14/353783014.db2.gz BSMMCPVKXDHIQY-ZJUUUORDSA-N 0 1 250.364 -0.061 10 0 CBAEMN COCCN1CCC[C@H](NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000398942313 353797393 /nfs/dbraw/zinc/79/73/93/353797393.db2.gz KILWALRLNREGSZ-MNOVXSKESA-N 0 1 269.345 -0.651 10 0 CBAEMN O=C(Cn1cccn1)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404028090 353804779 /nfs/dbraw/zinc/80/47/79/353804779.db2.gz VXTLXAQRKWLXGX-QWRGUYRKSA-N 0 1 250.302 -0.528 10 0 CBAEMN CCN(CC)C(=O)CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000404011745 353805061 /nfs/dbraw/zinc/80/50/61/353805061.db2.gz QAFUVCPHYYVOGB-RYUDHWBXSA-N 0 1 255.362 -0.083 10 0 CBAEMN CC(C)CNC(=O)CN1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404025834 353805084 /nfs/dbraw/zinc/80/50/84/353805084.db2.gz VDOVOKMEEAPPLA-NEPJUHHUSA-N 0 1 255.362 -0.179 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404125843 353805622 /nfs/dbraw/zinc/80/56/22/353805622.db2.gz NBEQZFOUZBHWBY-HBNTYKKESA-N 0 1 284.360 -0.717 10 0 CBAEMN O=C(CN1CC[C@H]2OCCN[C@H]2C1)NC(=O)NC1CC1 ZINC000404166213 353805981 /nfs/dbraw/zinc/80/59/81/353805981.db2.gz WDJWLQLDUMIGSS-WDEREUQCSA-N 0 1 282.344 -0.963 10 0 CBAEMN O=C(c1ncccc1[O-])N1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000404225393 353806434 /nfs/dbraw/zinc/80/64/34/353806434.db2.gz NFWMJXQAWSHUCN-ONGXEEELSA-N 0 1 263.297 -0.010 10 0 CBAEMN CCCNS(=O)(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404204351 353806637 /nfs/dbraw/zinc/80/66/37/353806637.db2.gz RQECVQLCYGAVIB-NXEZZACHSA-N 0 1 263.363 -0.707 10 0 CBAEMN CC(C)N(C)C(=O)CN1CCC[C@@](O)(C(N)=O)C1 ZINC000386343918 353788340 /nfs/dbraw/zinc/78/83/40/353788340.db2.gz LZCYIYVWIJAANX-LBPRGKRZSA-N 0 1 257.334 -0.835 10 0 CBAEMN COC[C@@]1(C(=O)[O-])CCC[N@H+]1CCC(=O)NC(N)=O ZINC000591655750 355106003 /nfs/dbraw/zinc/10/60/03/355106003.db2.gz YZJIDYHNWODEHZ-LLVKDONJSA-N 0 1 273.289 -0.863 10 0 CBAEMN CCOC(=O)C[C@@H](O)CN(C)C[C@H]1CN(C)CCO1 ZINC000599289313 355476542 /nfs/dbraw/zinc/47/65/42/355476542.db2.gz COCBACBTQJXPQA-VXGBXAGGSA-N 0 1 274.361 -0.437 10 0 CBAEMN CCCN(CC(=O)[O-])CC(=O)N1CC[NH+](C)CC1 ZINC000038021802 283111858 /nfs/dbraw/zinc/11/18/58/283111858.db2.gz MAWQMASITRYJCP-UHFFFAOYSA-N 0 1 257.334 -0.443 10 0 CBAEMN NS(=O)(=O)N1CCc2ccccc2[C@H]1c1nnc[nH]1 ZINC000616690809 356109234 /nfs/dbraw/zinc/10/92/34/356109234.db2.gz SJCQHAHYKLCCSO-JTQLQIEISA-N 0 1 279.325 -0.044 10 0 CBAEMN O=S(=O)(c1ccccc1)N1CCNC[C@H]1c1nn[nH]n1 ZINC000616605179 356102885 /nfs/dbraw/zinc/10/28/85/356102885.db2.gz UPJXAWLXONKGSY-JTQLQIEISA-N 0 1 294.340 -0.465 10 0 CBAEMN NS(=O)(=O)[C@@H]1CNCCN1Cc1ccccc1 ZINC000616636231 356103254 /nfs/dbraw/zinc/10/32/54/356103254.db2.gz SFALGKLZBMTLNW-LLVKDONJSA-N 0 1 255.343 -0.294 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)NC[C@H]1CCC[C@@H]1O ZINC000631923473 356922764 /nfs/dbraw/zinc/92/27/64/356922764.db2.gz CIEBZUHXSCLXED-VWYCJHECSA-N 0 1 278.374 -0.945 10 0 CBAEMN CN(C[C@@H]1CN(C)CCO1)S(=O)(=O)c1ncc[nH]1 ZINC000632631944 357013214 /nfs/dbraw/zinc/01/32/14/357013214.db2.gz MFGCKZVFVLVKRC-VIFPVBQESA-N 0 1 274.346 -0.639 10 0 CBAEMN CC(=O)N[C@H]1CCCN(C(=O)[C@@]2(C)CNCCO2)C1 ZINC000637922357 357385420 /nfs/dbraw/zinc/38/54/20/357385420.db2.gz OCGIPVIHMZXLMF-WCQYABFASA-N 0 1 269.345 -0.508 10 0 CBAEMN C[C@@H](NC(=O)c1ccco1)C(=O)NC[C@@H]1COCCN1 ZINC000638625253 357512667 /nfs/dbraw/zinc/51/26/67/357512667.db2.gz OLKLFKDQACNUML-NXEZZACHSA-N 0 1 281.312 -0.498 10 0 CBAEMN COC[C@H](N)C(=O)NCc1c(Br)cnn1C ZINC000638875706 357539840 /nfs/dbraw/zinc/53/98/40/357539840.db2.gz LHTGZKFWSQVULA-ZETCQYMHSA-N 0 1 291.149 -0.228 10 0 CBAEMN Cc1nn(C)c(C)c1CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C ZINC000643551947 357788880 /nfs/dbraw/zinc/78/88/80/357788880.db2.gz UQMQBZCHHGAISU-ZBAXXZLZSA-N 0 1 269.345 -0.676 10 0 CBAEMN CC(C)CN(Cc1cnc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000643586077 357789553 /nfs/dbraw/zinc/78/95/53/357789553.db2.gz WXSIBQBVLTWDCH-UPJWGTAASA-N 0 1 269.345 -0.012 10 0 CBAEMN CC(C)CN(Cc1cnn(C)c1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000643585920 357790104 /nfs/dbraw/zinc/79/01/04/357790104.db2.gz COUZVDHXZXUTON-MCIONIFRSA-N 0 1 283.372 -0.001 10 0 CBAEMN COC(=O)CNC(=O)[C@@H](C)N[C@H](CO)c1ccccc1 ZINC000183656529 189365148 /nfs/dbraw/zinc/36/51/48/189365148.db2.gz AHHWYJFFVPVLIX-ZYHUDNBSSA-N 0 1 280.324 -0.013 10 0 CBAEMN COCCCNC(=O)CN1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000175589968 372835291 /nfs/dbraw/zinc/83/52/91/372835291.db2.gz ZHTARTCPZCXZAH-KGLIPLIRSA-N 0 1 299.415 -0.208 10 0 CBAEMN CNC(=O)NC(=O)CN1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000177237976 372836114 /nfs/dbraw/zinc/83/61/14/372836114.db2.gz SNTZWTBXCHZSIY-MNOVXSKESA-N 0 1 284.360 -0.906 10 0 CBAEMN COC[C@@]1(C(=O)N[C@H](C)c2nnc[n-]2)CCC[NH2+]1 ZINC000643783016 374417905 /nfs/dbraw/zinc/41/79/05/374417905.db2.gz CWAPYPUSYHZDEM-LDYMZIIASA-N 0 1 253.306 -0.250 10 0 CBAEMN CN[C@H](C(=O)N1CCO[C@H](C)C1)c1cnn(C)c1 ZINC000262175225 190049967 /nfs/dbraw/zinc/04/99/67/190049967.db2.gz KNJVBVOQSNPVAK-KOLCDFICSA-N 0 1 252.318 -0.072 10 0 CBAEMN COC[C@@H](N)C(=O)N1CC[C@](O)(C(F)(F)F)C1 ZINC000261548217 285225230 /nfs/dbraw/zinc/22/52/30/285225230.db2.gz JCUNHBBTWKIQPB-HTRCEHHLSA-N 0 1 256.224 -0.514 10 0 CBAEMN CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]12)[C@H](C)O ZINC000005442720 170099250 /nfs/dbraw/zinc/09/92/50/170099250.db2.gz SFVVQRJOGUKCEG-NHULGOKLSA-N 0 1 299.367 -0.327 10 0 CBAEMN O=C([O-])CCCS(=O)(=O)N[C@@H]1C[NH+]2CCC1CC2 ZINC000020245039 171097831 /nfs/dbraw/zinc/09/78/31/171097831.db2.gz MMLYTVZUYAAWCY-SNVBAGLBSA-N 0 1 276.358 -0.135 10 0 CBAEMN O=C([O-])CCCS(=O)(=O)N[C@H]1C[NH+]2CCC1CC2 ZINC000020245041 171098041 /nfs/dbraw/zinc/09/80/41/171098041.db2.gz MMLYTVZUYAAWCY-JTQLQIEISA-N 0 1 276.358 -0.135 10 0 CBAEMN C[N@@H+]1CCCN(S(=O)(=O)CCC(=O)[O-])CC1 ZINC000020245725 171099008 /nfs/dbraw/zinc/09/90/08/171099008.db2.gz DRJZKCRYKZUEAC-UHFFFAOYSA-N 0 1 250.320 -0.572 10 0 CBAEMN C[N@H+]1CCCN(S(=O)(=O)CCC(=O)[O-])CC1 ZINC000020245725 171099009 /nfs/dbraw/zinc/09/90/09/171099009.db2.gz DRJZKCRYKZUEAC-UHFFFAOYSA-N 0 1 250.320 -0.572 10 0 CBAEMN C[C@H](NCC(=O)NC1CC1)C(=O)N1CCOCC1 ZINC000035140822 172008391 /nfs/dbraw/zinc/00/83/91/172008391.db2.gz LKSPITZOGBQUOW-VIFPVBQESA-N 0 1 255.318 -0.898 10 0 CBAEMN CCCNC(=O)CN[C@H](C)C(=O)NCCCOC ZINC000035207100 172052116 /nfs/dbraw/zinc/05/21/16/172052116.db2.gz TVZVYYJCVDMARC-SNVBAGLBSA-N 0 1 259.350 -0.357 10 0 CBAEMN CC(C)N1CCN(C(=O)C2=NNC(=O)CC2)CC1 ZINC000035208090 172053764 /nfs/dbraw/zinc/05/37/64/172053764.db2.gz HGEYGRUEUDPNHX-UHFFFAOYSA-N 0 1 252.318 -0.195 10 0 CBAEMN CCN(C(=O)C[NH2+][C@H](C)C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000035387626 172169349 /nfs/dbraw/zinc/16/93/49/172169349.db2.gz JGZQNUQPFWSKFG-RKDXNWHRSA-N 0 1 292.357 -0.915 10 0 CBAEMN CCCNC(=O)CN(C)C(=O)C[NH2+][C@H](C)C(=O)[O-] ZINC000035388498 172170889 /nfs/dbraw/zinc/17/08/89/172170889.db2.gz RKNIKKHETFICNQ-MRVPVSSYSA-N 0 1 259.306 -0.966 10 0 CBAEMN CC(=O)N[C@H](C)C(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035680841 172352875 /nfs/dbraw/zinc/35/28/75/172352875.db2.gz KOWZUIJTKGECSS-SECBINFHSA-N 0 1 271.317 -0.870 10 0 CBAEMN O=C([O-])CC[NH+]1CCN(C(=O)[C@@H]2COCCO2)CC1 ZINC000035680915 172352983 /nfs/dbraw/zinc/35/29/83/172352983.db2.gz GSYLEKPCUBODFZ-JTQLQIEISA-N 0 1 272.301 -0.979 10 0 CBAEMN Cn1ncc2c1CCC[C@H]2NCCS(N)(=O)=O ZINC000036744778 172672236 /nfs/dbraw/zinc/67/22/36/172672236.db2.gz FZWDOQHXWMZRLH-SECBINFHSA-N 0 1 258.347 -0.324 10 0 CBAEMN COCc1ccccc1NC(=O)CNC(=O)CN ZINC000037627199 173577767 /nfs/dbraw/zinc/57/77/67/173577767.db2.gz ISIOHHMYGUWIRV-UHFFFAOYSA-N 0 1 251.286 -0.154 10 0 CBAEMN CC[N@H+](CCC(=O)[O-])CCS(=O)(=O)CCC(N)=O ZINC000038024585 174008571 /nfs/dbraw/zinc/00/85/71/174008571.db2.gz ZHYNRZTYDFNTOQ-UHFFFAOYSA-N 0 1 280.346 -0.927 10 0 CBAEMN CC[N@@H+](CCC(=O)[O-])CCS(=O)(=O)CCC(N)=O ZINC000038024585 174008572 /nfs/dbraw/zinc/00/85/72/174008572.db2.gz ZHYNRZTYDFNTOQ-UHFFFAOYSA-N 0 1 280.346 -0.927 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1ccnc(C(N)=O)c1 ZINC000038031645 174025952 /nfs/dbraw/zinc/02/59/52/174025952.db2.gz PZMUGRJDSBFAJI-UHFFFAOYSA-N 0 1 277.328 -0.952 10 0 CBAEMN COC(=O)c1ccc(N(C)CC(=O)N2CCNCC2)nn1 ZINC000038031686 174027215 /nfs/dbraw/zinc/02/72/15/174027215.db2.gz WCVASMHDIYHLIO-UHFFFAOYSA-N 0 1 293.327 -0.869 10 0 CBAEMN NC(=O)CN1CCC([N@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000038042641 174046100 /nfs/dbraw/zinc/04/61/00/174046100.db2.gz ZLVRHGVKLKPCGI-JTQLQIEISA-N 0 1 255.318 -0.515 10 0 CBAEMN CS(=O)(=O)CC[C@H](N)C(=O)NC[C@@H]1CCCOC1 ZINC000038046132 174054712 /nfs/dbraw/zinc/05/47/12/174054712.db2.gz BKGIUQCQTXALHR-UWVGGRQHSA-N 0 1 278.374 -0.709 10 0 CBAEMN CC(C)(C)NC(=O)CNCCCS(C)(=O)=O ZINC000038048265 174058453 /nfs/dbraw/zinc/05/84/53/174058453.db2.gz MMISVQHRMIEJEC-UHFFFAOYSA-N 0 1 250.364 -0.075 10 0 CBAEMN O=C([C@@H]1CCCN1Cc1ncno1)N1CCNCC1 ZINC000040508434 174303382 /nfs/dbraw/zinc/30/33/82/174303382.db2.gz STIOEHBVFLAMJD-JTQLQIEISA-N 0 1 265.317 -0.534 10 0 CBAEMN C[C@@H](NS(=O)(=O)c1ccc(N)cc1)c1nn[nH]n1 ZINC000044887034 175270287 /nfs/dbraw/zinc/27/02/87/175270287.db2.gz APIKTJGODDYLMI-ZCFIWIBFSA-N 0 1 268.302 -0.179 10 0 CBAEMN CNC(=O)NC(=O)[C@H](C)N(CCOC)CCC(N)=S ZINC000071226117 176089858 /nfs/dbraw/zinc/08/98/58/176089858.db2.gz MJWGCPJSVNBIMA-QMMMGPOBSA-N 0 1 290.389 -0.545 10 0 CBAEMN O=C(NC[C@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O)C1CC1 ZINC000077265336 177246879 /nfs/dbraw/zinc/24/68/79/177246879.db2.gz LASCOCFBQFZFHH-MCIONIFRSA-N 0 1 291.351 -0.174 10 0 CBAEMN COc1cc(OC)nc(NC[C@@H]2COCCN2)n1 ZINC000234949037 544503397 /nfs/dbraw/zinc/50/33/97/544503397.db2.gz VLXQFVJVJGLUEE-MRVPVSSYSA-N 0 1 254.290 -0.106 10 0 CBAEMN CCN1CCCC[C@@H]1C(=O)NC[C@@H](O)CN1CCOCC1 ZINC000245608197 544511075 /nfs/dbraw/zinc/51/10/75/544511075.db2.gz KRQBWCKROQNMFQ-ZIAGYGMSSA-N 0 1 299.415 -0.330 10 0 CBAEMN NC(=O)NC(=O)CN1CCC(Cn2cccn2)CC1 ZINC000105886204 419483376 /nfs/dbraw/zinc/48/33/76/419483376.db2.gz RXOWRBJNEMSBBN-UHFFFAOYSA-N 0 1 265.317 -0.210 10 0 CBAEMN O=C([C@H]1CNC(=O)C1)N1CCCN(C[C@@H]2CCCO2)CC1 ZINC000110432740 419485889 /nfs/dbraw/zinc/48/58/89/419485889.db2.gz XHMUNLKXOAPGRM-OLZOCXBDSA-N 0 1 295.383 -0.164 10 0 CBAEMN O=C([O-])CN1CC[C@@H](N2CC[N@H+]3CCCC[C@H]3C2)C1=O ZINC000662202393 419555586 /nfs/dbraw/zinc/55/55/86/419555586.db2.gz AXEFRKNLDAZHQR-NWDGAFQWSA-N 0 1 281.356 -0.158 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(c2ncccn2)CC1 ZINC000167731046 419504034 /nfs/dbraw/zinc/50/40/34/419504034.db2.gz SUBUUHDJZJINNG-JTQLQIEISA-N 0 1 265.317 -0.901 10 0 CBAEMN CC[C@H](C)[C@@H]([NH3+])C(=O)NC[C@H]1CN2CCN1CCC2 ZINC000394389528 544580246 /nfs/dbraw/zinc/58/02/46/544580246.db2.gz RXUHDJJUNFUHNP-RWMBFGLXSA-N 0 1 268.405 -0.134 10 0 CBAEMN O=C([C@H]1[C@@H]2COC[C@@H]21)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404239770 544586836 /nfs/dbraw/zinc/58/68/36/544586836.db2.gz WLNALPDFIMVNSC-ROHXPCBUSA-N 0 1 252.314 -0.532 10 0 CBAEMN O=C1NCC[C@H]1NCc1ccc2c(c1)NC(=O)CO2 ZINC000668425216 544700498 /nfs/dbraw/zinc/70/04/98/544700498.db2.gz LKILSNNXCAFAGT-SECBINFHSA-N 0 1 261.281 -0.004 10 0 CBAEMN CN1CCC[C@@H]1C(=O)N1CC[C@](O)(Cn2ccnn2)C1 ZINC000671605086 544825420 /nfs/dbraw/zinc/82/54/20/544825420.db2.gz RSJFSUBGPPVCMN-DGCLKSJQSA-N 0 1 279.344 -0.664 10 0 CBAEMN Cc1cc(N2CC[C@@H]3OCCN[C@@H]3C2)n2ncnc2n1 ZINC000404192138 420224772 /nfs/dbraw/zinc/22/47/72/420224772.db2.gz LPSCIBPSOMEJAH-MNOVXSKESA-N 0 1 274.328 0.000 10 0 CBAEMN Cn1ncc2c1ncnc2N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404191245 420225073 /nfs/dbraw/zinc/22/50/73/420225073.db2.gz LEJGCYDDSAIVMT-MNOVXSKESA-N 0 1 274.328 -0.070 10 0 CBAEMN C[C@H]1CC[C@@H](O)CN1CC(=O)NC(=O)NC1CC1 ZINC000399147121 420219040 /nfs/dbraw/zinc/21/90/40/420219040.db2.gz CTIBHWIXJIGHAD-WCBMZHEXSA-N 0 1 255.318 -0.180 10 0 CBAEMN CCCCS(=O)(=O)N1CCS(=O)(=O)[C@H](CN)C1 ZINC000675074317 544924804 /nfs/dbraw/zinc/92/48/04/544924804.db2.gz FJBTYRVHZYPSTH-SECBINFHSA-N 0 1 284.403 -0.826 10 0 CBAEMN COC[C@@H](N)C(=O)N1C[C@@H](C(N)=O)Cc2ccccc21 ZINC000262591903 274043953 /nfs/dbraw/zinc/04/39/53/274043953.db2.gz WIVXHSNHZJMEKI-WDEREUQCSA-N 0 1 277.324 -0.349 10 0 CBAEMN CCN(CC(=O)N1C[C@@H](OC)C[C@H]1C(N)=O)C1CC1 ZINC000344986156 276312636 /nfs/dbraw/zinc/31/26/36/276312636.db2.gz ILYBFFUSCLGNLM-QWRGUYRKSA-N 0 1 269.345 -0.428 10 0 CBAEMN C[C@@H](CC(=O)[O-])CC(=O)N1CC([NH2+]C2COC2)C1 ZINC000725262832 545083824 /nfs/dbraw/zinc/08/38/24/545083824.db2.gz XNGYYMBKHAODAZ-MRVPVSSYSA-N 0 1 256.302 -0.314 10 0 CBAEMN CN1CCO[C@@H](C(=O)N2CCC[C@@H](c3nc[nH]n3)C2)C1 ZINC000333297493 277117548 /nfs/dbraw/zinc/11/75/48/277117548.db2.gz GXEMDPWSUNOCAG-GHMZBOCLSA-N 0 1 279.344 -0.159 10 0 CBAEMN CCc1cc(C(=O)N2CCOC[C@H]2C(N)=O)n[nH]1 ZINC000091782002 281377841 /nfs/dbraw/zinc/37/78/41/281377841.db2.gz YDIFCZJXCAUUBU-VIFPVBQESA-N 0 1 252.274 -0.702 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@@H](Cn2ccnn2)C1 ZINC000262188223 293116356 /nfs/dbraw/zinc/11/63/56/293116356.db2.gz CAZGZIOOPPLEGE-MNOVXSKESA-N 0 1 267.333 -0.510 10 0 CBAEMN COC[C@H](N)C(=O)N1CCOC[C@H]1c1c(C)nn(C)c1C ZINC000262318453 293117426 /nfs/dbraw/zinc/11/74/26/293117426.db2.gz QADCMOUYZPWYRG-RYUDHWBXSA-N 0 1 296.371 -0.089 10 0 CBAEMN COc1cncc([C@H](NC(CO)CO)[C@H]2C[C@H](O)C2)c1 ZINC000244626742 295439657 /nfs/dbraw/zinc/43/96/57/295439657.db2.gz FRROLXYCDKHCOY-GAJTVXKRSA-N 0 1 282.340 -0.155 10 0 CBAEMN CN(Cc1cc(CN)no1)[C@H]1CCS(=O)(=O)C1 ZINC000052482859 523170158 /nfs/dbraw/zinc/17/01/58/523170158.db2.gz IWQBLJKGWNXCMC-VIFPVBQESA-N 0 1 259.331 -0.248 10 0 CBAEMN CC(C)OCC[N@H+](CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000049260752 519765400 /nfs/dbraw/zinc/76/54/00/519765400.db2.gz AJXDCCAZRVLSRQ-SNVBAGLBSA-N 0 1 279.358 -0.015 10 0 CBAEMN CC(C)OCC[N@@H+](CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000049260752 519765401 /nfs/dbraw/zinc/76/54/01/519765401.db2.gz AJXDCCAZRVLSRQ-SNVBAGLBSA-N 0 1 279.358 -0.015 10 0 CBAEMN CC(C)[C@@H](CNC(=O)CC(=O)[O-])N1CC[NH+](C)CC1 ZINC000050918964 519794359 /nfs/dbraw/zinc/79/43/59/519794359.db2.gz KSKNZWDNFKCBEO-LLVKDONJSA-N 0 1 271.361 -0.151 10 0 CBAEMN CC[N@@H+](C)CCn1c(=O)[nH]nc1SCC(=O)[O-] ZINC000061591680 520239980 /nfs/dbraw/zinc/23/99/80/520239980.db2.gz AJZASTIAFWLPEH-UHFFFAOYSA-N 0 1 260.319 -0.300 10 0 CBAEMN CC[N@H+]1CCC[C@H](NC(=O)N[C@@H](CO)C(=O)[O-])C1 ZINC000049227690 521646007 /nfs/dbraw/zinc/64/60/07/521646007.db2.gz SPDMZBNIWYOCAN-IUCAKERBSA-N 0 1 259.306 -0.785 10 0 CBAEMN CCNC(=O)NC(=O)C[N@@H+](CC)C[C@@H](C)C(=O)[O-] ZINC000061219549 521740785 /nfs/dbraw/zinc/74/07/85/521740785.db2.gz RCCMAUUUGFBGIY-MRVPVSSYSA-N 0 1 259.306 -0.125 10 0 CBAEMN CN(Cc1cc(CN)no1)[C@@H]1CCS(=O)(=O)C1 ZINC000052482858 523171111 /nfs/dbraw/zinc/17/11/11/523171111.db2.gz IWQBLJKGWNXCMC-SECBINFHSA-N 0 1 259.331 -0.248 10 0 CBAEMN CC[C@H](C)NC(=O)CN1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146473 523970200 /nfs/dbraw/zinc/97/02/00/523970200.db2.gz MLJZHLMZEMCLNB-NSHDSACASA-N 0 1 271.361 -0.007 10 0 CBAEMN Cc1nc(CNC(=O)C(=O)N2CCNCC2)cs1 ZINC000049540217 526876493 /nfs/dbraw/zinc/87/64/93/526876493.db2.gz MZDATFSKPQFXFW-UHFFFAOYSA-N 0 1 268.342 -0.500 10 0 CBAEMN NC(=O)[C@@H](CCSc1nccc(=O)[n-]1)[NH2+]C1CC1 ZINC000062596573 526953692 /nfs/dbraw/zinc/95/36/92/526953692.db2.gz IFJVEJGFOKUPHU-MRVPVSSYSA-N 0 1 268.342 -0.142 10 0 CBAEMN O=S1(=O)C[C@H](O)[C@H](NCCN2CCCCC2)C1 ZINC000049575101 527316168 /nfs/dbraw/zinc/31/61/68/527316168.db2.gz JGXNHVBPLRLZNH-MNOVXSKESA-N 0 1 262.375 -0.780 10 0 CBAEMN O=C([O-])C[N@H+]1CCCN(CCC(=O)NC2CC2)CC1 ZINC000061146137 527609790 /nfs/dbraw/zinc/60/97/90/527609790.db2.gz UHZCZVBWVXMVMA-UHFFFAOYSA-N 0 1 269.345 -0.253 10 0 CBAEMN CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]12)[C@@H](C)O ZINC000001575701 560182516 /nfs/dbraw/zinc/18/25/16/560182516.db2.gz SFVVQRJOGUKCEG-GVUJHPQVSA-N 0 1 299.367 -0.327 10 0 in-vitro CBAEMN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000040487028 571763707 /nfs/dbraw/zinc/76/37/07/571763707.db2.gz QNBYCZTZNOVDMI-UJNFCWOMSA-N 0 1 268.317 -0.105 10 0 endogenous,in-man CBAEMN CCN(CC)CCNC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000124883693 582120180 /nfs/dbraw/zinc/12/01/80/582120180.db2.gz MKKKBUWADYNFFB-LLVKDONJSA-N 0 1 291.417 -0.779 10 0 CBAEMN CNC(=O)c1ccc(NC[C@H]2COCCN2)nn1 ZINC000234348143 582129906 /nfs/dbraw/zinc/12/99/06/582129906.db2.gz TWNKAMJBZCCPBB-QMMMGPOBSA-N 0 1 251.290 -0.764 10 0 CBAEMN C[N@@H+]1CCO[C@H](CN=c2nn[n-]n2Cc2ccccc2)C1 ZINC000892141953 584605856 /nfs/dbraw/zinc/60/58/56/584605856.db2.gz XDLVUBWBPAEKCM-CYBMUJFWSA-N 0 1 288.355 -0.114 10 0 CBAEMN C[N@H+]1CCO[C@H](CN=c2nn[n-]n2Cc2ccccc2)C1 ZINC000892141953 584605858 /nfs/dbraw/zinc/60/58/58/584605858.db2.gz XDLVUBWBPAEKCM-CYBMUJFWSA-N 0 1 288.355 -0.114 10 0 CBAEMN CC(C)(C)N1CC[C@@H]1C(=O)NC[C@H](O)CN1CCOCC1 ZINC000895663003 584683977 /nfs/dbraw/zinc/68/39/77/584683977.db2.gz IEESUUJYJOTJEK-QWHCGFSZSA-N 0 1 299.415 -0.332 10 0 CBAEMN O=C(CN1CCNC(=O)C1)N1CCN2CCCC[C@@H]2C1 ZINC000900412624 584803664 /nfs/dbraw/zinc/80/36/64/584803664.db2.gz VAYWUBPSFJLSES-GFCCVEGCSA-N 0 1 280.372 -0.885 10 0 CBAEMN CN1C[C@@H](O)C[C@]1(C)C(=O)N1CCn2ccnc2C1 ZINC000900665450 584820077 /nfs/dbraw/zinc/82/00/77/584820077.db2.gz LRJFCBHXQNHZAH-GXFFZTMASA-N 0 1 264.329 -0.320 10 0 CBAEMN CN(C)[C@H]1CCN(S(=O)(=O)c2cnc(N)nc2)C1 ZINC000062984565 656033326 /nfs/dbraw/zinc/03/33/26/656033326.db2.gz WKWGMYDRMJPZJI-QMMMGPOBSA-N 0 1 271.346 -0.617 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H]1CCCN(c2ncccn2)C1 ZINC000159243330 656077609 /nfs/dbraw/zinc/07/76/09/656077609.db2.gz IFRNWNWEQHSSHM-WDEREUQCSA-N 0 1 279.344 -0.465 10 0 CBAEMN CNC(=O)c1ccc(CN(C)C(=O)[C@H](N)COC)cc1 ZINC000159328067 656077628 /nfs/dbraw/zinc/07/76/28/656077628.db2.gz HLWLHVGPXITDEI-GFCCVEGCSA-N 0 1 279.340 -0.022 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(=O)NCc1ccccc1 ZINC000167893679 656081347 /nfs/dbraw/zinc/08/13/47/656081347.db2.gz GNWVGPVGOALZHV-LLVKDONJSA-N 0 1 265.313 -0.607 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000228699376 656110235 /nfs/dbraw/zinc/11/02/35/656110235.db2.gz PQJLFHMXNNFPRN-UTLUCORTSA-N 0 1 285.344 -0.039 10 0 CBAEMN CC(C)[C@@H](NC(=O)c1ccnc(CN)c1)C(N)=O ZINC000231719389 656113182 /nfs/dbraw/zinc/11/31/82/656113182.db2.gz BHGGVXGIGSLNBO-SNVBAGLBSA-N 0 1 250.302 -0.220 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000250297860 656122097 /nfs/dbraw/zinc/12/20/97/656122097.db2.gz PQJLFHMXNNFPRN-GUBZILKMSA-N 0 1 285.344 -0.039 10 0 CBAEMN CCO[C@@H]1C[C@@](N)(C(=O)N[C@H]2CCCNC2=O)C1(C)C ZINC000253369089 656123504 /nfs/dbraw/zinc/12/35/04/656123504.db2.gz ZOKSTGOUWRTYJJ-IMSIIYSGSA-N 0 1 283.372 -0.086 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@H](O)c1ccccc1OC ZINC000262339874 656131588 /nfs/dbraw/zinc/13/15/88/656131588.db2.gz SRQAFGLOZYQELW-QWRGUYRKSA-N 0 1 268.313 -0.182 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H](CC(N)=O)C1CCCCC1 ZINC000262493056 656132978 /nfs/dbraw/zinc/13/29/78/656132978.db2.gz HUNWBVOULKDYRW-QWRGUYRKSA-N 0 1 271.361 -0.099 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NS(=O)(=O)CCOC)C1 ZINC000262471170 656133022 /nfs/dbraw/zinc/13/30/22/656133022.db2.gz OGCGHNOQGAAZOB-UHFFFAOYSA-N 0 1 294.373 -0.510 10 0 CBAEMN CN1N=C(C(=O)N2CC[C@H]3OCCN[C@@H]3C2)CCC1=O ZINC000700957470 656177628 /nfs/dbraw/zinc/17/76/28/656177628.db2.gz NEECLEBOKIRDSU-GHMZBOCLSA-N 0 1 280.328 -0.816 10 0 CBAEMN COC[C@]1(C(=O)NC[C@@H](O)C(C)(C)C)CNCCO1 ZINC000710854045 656205496 /nfs/dbraw/zinc/20/54/96/656205496.db2.gz SOEFLWCYFKPHDF-MFKMUULPSA-N 0 1 274.361 -0.485 10 0 CBAEMN C[C@@]1(c2nc([C@@H]3CN4CCN3CC4)no2)CNCCO1 ZINC000711559299 656208600 /nfs/dbraw/zinc/20/86/00/656208600.db2.gz YAMLEAABNPTDEC-GWCFXTLKSA-N 0 1 279.344 -0.423 10 0 CBAEMN COCCN(C(=O)[C@H](N)COC)C1CCOCC1 ZINC000716389503 656222963 /nfs/dbraw/zinc/22/29/63/656222963.db2.gz HFCNNWHDSFRCFA-LLVKDONJSA-N 0 1 260.334 -0.386 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)CCC(N)=O)C[C@H]1C ZINC000906816646 656402705 /nfs/dbraw/zinc/40/27/05/656402705.db2.gz UVMVCRZNAOWTAK-NXEZZACHSA-N 0 1 257.334 -0.835 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)CCC(N)=O)C[C@@H]1C ZINC000906816648 656402793 /nfs/dbraw/zinc/40/27/93/656402793.db2.gz UVMVCRZNAOWTAK-VHSXEESVSA-N 0 1 257.334 -0.835 10 0 CBAEMN Cc1cc([C@@H]2CCCN(C(=O)CCNC(=O)CO)C2)n[nH]1 ZINC000908041329 656629055 /nfs/dbraw/zinc/62/90/55/656629055.db2.gz HRFJKGZROOAFCD-LLVKDONJSA-N 0 1 294.355 -0.077 10 0 CBAEMN C/C=C\[C@H](O)C(=O)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000908087271 656638948 /nfs/dbraw/zinc/63/89/48/656638948.db2.gz OKHBIKHHKQPVNC-HVSMVGKISA-N 0 1 252.274 -0.358 10 0 CBAEMN CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(C[C@@H](O)[C@@H](C)O)C1 ZINC000930398625 659276746 /nfs/dbraw/zinc/27/67/46/659276746.db2.gz XYDLVMQJDFFOHW-MROQNXINSA-N 0 1 286.372 -0.560 10 0 CBAEMN CN(C)[C@H]1CCN(C(=O)NC[C@H]2CCCS2(=O)=O)C1 ZINC000124479928 187139834 /nfs/dbraw/zinc/13/98/34/187139834.db2.gz QVOJDROFQABDCS-WDEREUQCSA-N 0 1 289.401 -0.091 10 0 CBAEMN CCC[C@H](C(=O)NCCCc1nc(=O)[n-][nH]1)[NH+](C)C ZINC000125661807 187194846 /nfs/dbraw/zinc/19/48/46/187194846.db2.gz DGYMXPQYGILCAQ-SECBINFHSA-N 0 1 269.349 -0.123 10 0 CBAEMN O=C(CNc1ncc(Cl)cn1)N1CCNCC1 ZINC000168049976 334942608 /nfs/dbraw/zinc/94/26/08/334942608.db2.gz FBQZGKBPXDHVQN-UHFFFAOYSA-N 0 1 255.709 -0.026 10 0 CBAEMN CCOCCN1CCN(Cc2nc(N)nc(N)n2)C[C@@H]1C ZINC000105834875 186076141 /nfs/dbraw/zinc/07/61/41/186076141.db2.gz FGRXUQIIBOMOSU-JTQLQIEISA-N 0 1 295.391 -0.421 10 0 CBAEMN CC[C@@H](O)CN1CCN(c2cncc(OCCO)n2)CC1 ZINC000132814246 282714603 /nfs/dbraw/zinc/71/46/03/282714603.db2.gz SCJONJZOEDPQKS-GFCCVEGCSA-N 0 1 296.371 -0.259 10 0 CBAEMN C[C@@H](N[C@H](C)c1ccc(S(N)(=O)=O)cc1)C(N)=O ZINC000035018208 351386244 /nfs/dbraw/zinc/38/62/44/351386244.db2.gz KIRGEHWQUXFFID-HTQZYQBOSA-N 0 1 271.342 -0.142 10 0 CBAEMN Cc1ccc2nc([C@@H](O)[C@H](O)[C@@H](O)CO)[nH]c2c1 ZINC000017148364 351346520 /nfs/dbraw/zinc/34/65/20/351346520.db2.gz QYMKMZDWSYJGFV-AXFHLTTASA-N 0 1 252.270 -0.381 10 0 CBAEMN CN1CC[NH+](CCCNC(=O)CCC(=O)[O-])CC1 ZINC000037791963 351403467 /nfs/dbraw/zinc/40/34/67/351403467.db2.gz IPZHOQHNGKACNR-UHFFFAOYSA-N 0 1 257.334 -0.395 10 0 CBAEMN NN=c1[nH]cc(Br)cc1S(N)(=O)=O ZINC000041044149 351420990 /nfs/dbraw/zinc/42/09/90/351420990.db2.gz VDTPWMOLGVDYCD-UHFFFAOYSA-N 0 1 267.108 -0.223 10 0 CBAEMN COCCN1CCN(Cc2nncn2C)C[C@@H]1C ZINC000105834272 351791661 /nfs/dbraw/zinc/79/16/61/351791661.db2.gz LXQITFAAWDYQLY-NSHDSACASA-N 0 1 253.350 -0.032 10 0 CBAEMN C[C@@H](NC(=O)c1cnn[nH]1)c1ccc(S(N)(=O)=O)cc1 ZINC000108284974 351796204 /nfs/dbraw/zinc/79/62/04/351796204.db2.gz AYBCVRPHKYDERR-SSDOTTSWSA-N 0 1 295.324 -0.057 10 0 CBAEMN CC[N@H+]1CCC[C@H](NC(=O)C(=O)Nc2cnn(C)c2)C1 ZINC000154225739 351946223 /nfs/dbraw/zinc/94/62/23/351946223.db2.gz WKSKHTUEFBTYLC-JTQLQIEISA-N 0 1 279.344 -0.041 10 0 CBAEMN CCN1CCC[C@H](NC(=O)C(=O)Nc2cnn(C)c2)C1 ZINC000154225739 351946228 /nfs/dbraw/zinc/94/62/28/351946228.db2.gz WKSKHTUEFBTYLC-JTQLQIEISA-N 0 1 279.344 -0.041 10 0 CBAEMN O=C(NC[C@H](O)CN1CCOCC1)c1ccc(F)cc1O ZINC000135571497 351916661 /nfs/dbraw/zinc/91/66/61/351916661.db2.gz YAFIOBZMSWYSAL-NSHDSACASA-N 0 1 298.314 -0.046 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CCCc2c1cnn2C ZINC000159688936 351965340 /nfs/dbraw/zinc/96/53/40/351965340.db2.gz IJNJSWOCSCZWID-VHSXEESVSA-N 0 1 252.318 -0.113 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCCc2c1cnn2C ZINC000159688701 351965972 /nfs/dbraw/zinc/96/59/72/351965972.db2.gz IJNJSWOCSCZWID-NXEZZACHSA-N 0 1 252.318 -0.113 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(C)(C)N1CCOCC1 ZINC000159819035 351967187 /nfs/dbraw/zinc/96/71/87/351967187.db2.gz IMIOFSLHTIPEEG-SNVBAGLBSA-N 0 1 259.350 -0.813 10 0 CBAEMN CCCCN(CC(N)=O)C[C@@H](O)CN1CCCC1=O ZINC000171883289 352018067 /nfs/dbraw/zinc/01/80/67/352018067.db2.gz NSYJANDBCSPTOQ-LLVKDONJSA-N 0 1 271.361 -0.443 10 0 CBAEMN CCNC(=O)NC(=O)CN1C[C@@H](C)[C@H](N2CCOCC2)C1 ZINC000177242791 352073269 /nfs/dbraw/zinc/07/32/69/352073269.db2.gz CKHGXHQOTXKXDQ-VXGBXAGGSA-N 0 1 298.387 -0.515 10 0 CBAEMN CCCC(=O)NCC(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173531257 352038490 /nfs/dbraw/zinc/03/84/90/352038490.db2.gz OKLAUODGJNZQDM-SNVBAGLBSA-N 0 1 295.343 -0.071 10 0 CBAEMN Cc1nc([C@H]2CN(C(=O)[C@H]3CNC(=O)C3)CCO2)n[nH]1 ZINC000173540314 352039048 /nfs/dbraw/zinc/03/90/48/352039048.db2.gz BMHWSUIQQXGUGV-RKDXNWHRSA-N 0 1 279.300 -0.851 10 0 CBAEMN Cc1nc([C@H]2CN(C(=O)Cn3cccn3)CCO2)n[nH]1 ZINC000173543404 352039864 /nfs/dbraw/zinc/03/98/64/352039864.db2.gz SBAIEXSRXHVQPM-SNVBAGLBSA-N 0 1 276.300 -0.090 10 0 CBAEMN Cc1nc([C@H]2CN(S(=O)(=O)C3CC3)CCO2)n[nH]1 ZINC000173733899 352041213 /nfs/dbraw/zinc/04/12/13/352041213.db2.gz UGNYDDIQIKOKEJ-SECBINFHSA-N 0 1 272.330 -0.021 10 0 CBAEMN CN1CCO[C@H](CNC(=O)CCCCc2cn[nH]n2)C1 ZINC000184718757 352113492 /nfs/dbraw/zinc/11/34/92/352113492.db2.gz DUJACDFCZCIRFE-GFCCVEGCSA-N 0 1 281.360 -0.036 10 0 CBAEMN O=C1c2ccccc2C(=O)N1CCN1C[C@@H](O)C[C@@H]1CO ZINC000185150685 352115990 /nfs/dbraw/zinc/11/59/90/352115990.db2.gz DKKJFADCHXOJIE-MNOVXSKESA-N 0 1 290.319 -0.290 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000227331056 352256440 /nfs/dbraw/zinc/25/64/40/352256440.db2.gz LCFZXBLVLARSTN-GRYCIOLGSA-N 0 1 250.298 -0.265 10 0 CBAEMN CCCNC(=O)CN(C)C(=O)CN1CC[C@H](CCO)C1 ZINC000227568618 352258385 /nfs/dbraw/zinc/25/83/85/352258385.db2.gz FEANBQSWHXRZML-GFCCVEGCSA-N 0 1 285.388 -0.325 10 0 CBAEMN CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000238186569 352314873 /nfs/dbraw/zinc/31/48/73/352314873.db2.gz NNDORIZWDLLHLJ-BQBZGAKWSA-N 0 1 250.320 -0.365 10 0 CBAEMN COC(=O)c1ccc(NC[C@H]2COCCN2)nn1 ZINC000234559834 352282633 /nfs/dbraw/zinc/28/26/33/352282633.db2.gz PUEGTVYOXNBNGH-QMMMGPOBSA-N 0 1 252.274 -0.337 10 0 CBAEMN COCCNC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000248619665 352354864 /nfs/dbraw/zinc/35/48/64/352354864.db2.gz MRXOHASUJJHOAA-QWRGUYRKSA-N 0 1 259.350 -0.271 10 0 CBAEMN CNC(=O)NC(=O)CN1CCN2CCCC[C@H]2C1 ZINC000246248416 352330327 /nfs/dbraw/zinc/33/03/27/352330327.db2.gz WEJZKBWDTONVHG-JTQLQIEISA-N 0 1 254.334 -0.388 10 0 CBAEMN CCCCOC[C@@H](O)CN1CC[C@@H](NS(C)(=O)=O)C1 ZINC000248663479 352355335 /nfs/dbraw/zinc/35/53/35/352355335.db2.gz ZRAUHMACJAOHOO-NEPJUHHUSA-N 0 1 294.417 -0.213 10 0 CBAEMN COC[C@@H](C)S(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000246702057 352337337 /nfs/dbraw/zinc/33/73/37/352337337.db2.gz LHUNJZDFOVCWQZ-NXEZZACHSA-N 0 1 250.364 -0.013 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)CCn2ccnn2)C[C@@H]1C ZINC000246688944 352337748 /nfs/dbraw/zinc/33/77/48/352337748.db2.gz JHRQWWMTWHCLSA-RYUDHWBXSA-N 0 1 281.360 -0.418 10 0 CBAEMN CCOCCNC(=O)CN1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000246952949 352341354 /nfs/dbraw/zinc/34/13/54/352341354.db2.gz NWMYUAJMAOHQTI-KBPBESRZSA-N 0 1 299.415 -0.208 10 0 CBAEMN C[C@H](O)CN1CCN(Cc2nncn2C)C[C@H]1C ZINC000247041928 352342048 /nfs/dbraw/zinc/34/20/48/352342048.db2.gz DUYKFZZUCCZLOA-MNOVXSKESA-N 0 1 253.350 -0.298 10 0 CBAEMN O=C(CN1CC[C@@]2(O)CCCC[C@@H]2C1)N1CCNC(=O)C1 ZINC000248163182 352350058 /nfs/dbraw/zinc/35/00/58/352350058.db2.gz SMEAAMMITIWHRW-DOMZBBRYSA-N 0 1 295.383 -0.428 10 0 CBAEMN CC(C)[C@H](C(=O)[O-])[N@@H+](C)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000248240291 352350430 /nfs/dbraw/zinc/35/04/30/352350430.db2.gz ODFCXXYCDYQVJZ-DJLDLDEBSA-N 0 1 265.331 -0.815 10 0 CBAEMN C[C@H](c1ccccn1)S(=O)(=O)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000253612727 352383633 /nfs/dbraw/zinc/38/36/33/352383633.db2.gz IIFDAHKDBBSACU-KOLCDFICSA-N 0 1 299.352 -0.169 10 0 CBAEMN C[C@H](O)CN1CCN(Cc2noc(CN)n2)C[C@H]1C ZINC000262177547 352409445 /nfs/dbraw/zinc/40/94/45/352409445.db2.gz IGPMORKQRMVOOL-ZJUUUORDSA-N 0 1 269.349 -0.585 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1 ZINC000262192634 352410200 /nfs/dbraw/zinc/41/02/00/352410200.db2.gz CKZZIVDCKBZGEV-LLVKDONJSA-N 0 1 291.311 -0.517 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H](C)C(=O)N1CCCC[C@H]1C ZINC000262242528 352412069 /nfs/dbraw/zinc/41/20/69/352412069.db2.gz HUNILMWFGCHGKI-MXWKQRLJSA-N 0 1 271.361 -0.134 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCCC[C@H]1C ZINC000262242530 352412114 /nfs/dbraw/zinc/41/21/14/352412114.db2.gz HUNILMWFGCHGKI-VWYCJHECSA-N 0 1 271.361 -0.134 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1cn2ccsc2n1 ZINC000262243948 352412136 /nfs/dbraw/zinc/41/21/36/352412136.db2.gz HZMMTHOSSQNAAN-MRVPVSSYSA-N 0 1 254.315 -0.014 10 0 CBAEMN CC[C@H]1CN(C(=O)[C@H]2NCCO[C@@H]2C)CCN1C[C@H](C)O ZINC000262251953 352412613 /nfs/dbraw/zinc/41/26/13/352412613.db2.gz LPBMIQHQHLBIQN-CRWXNKLISA-N 0 1 299.415 -0.333 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCCN(c2ccn(C)n2)C1=O ZINC000262272782 352413093 /nfs/dbraw/zinc/41/30/93/352413093.db2.gz KQZCEAYGVPVXMV-NXEZZACHSA-N 0 1 295.343 -0.995 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)C ZINC000262265313 352413245 /nfs/dbraw/zinc/41/32/45/352413245.db2.gz JUCYHWACTPODFW-QWHCGFSZSA-N 0 1 293.367 -0.224 10 0 CBAEMN COC[C@@H](N)C(=O)NC1(C(=O)OC)CCCCC1 ZINC000262263623 352413585 /nfs/dbraw/zinc/41/35/85/352413585.db2.gz UTRPKDNFPJDACZ-SECBINFHSA-N 0 1 258.318 -0.048 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1 ZINC000262285079 352414498 /nfs/dbraw/zinc/41/44/98/352414498.db2.gz MFEZYMVWMQKSIO-MRVPVSSYSA-N 0 1 268.273 -0.899 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000262286351 352414550 /nfs/dbraw/zinc/41/45/50/352414550.db2.gz MJCCYNMYNPMZQR-GHMZBOCLSA-N 0 1 268.317 -0.916 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCN(CC(F)(F)F)C1=O ZINC000262312020 352415128 /nfs/dbraw/zinc/41/51/28/352415128.db2.gz PEOVNSMVCGNYDU-RNFRBKRXSA-N 0 1 283.250 -0.761 10 0 CBAEMN COC[C@H](N)C(=O)NCc1ccc(-c2nn[nH]n2)cc1 ZINC000262319423 352415556 /nfs/dbraw/zinc/41/55/56/352415556.db2.gz CQDKEGQJAOVONH-JTQLQIEISA-N 0 1 276.300 -0.543 10 0 CBAEMN COC[C@H](N)C(=O)NCCn1c2ccccc2[nH]c1=O ZINC000262323086 352416385 /nfs/dbraw/zinc/41/63/85/352416385.db2.gz QPFTWVRTDFHFNL-VIFPVBQESA-N 0 1 278.312 -0.581 10 0 CBAEMN COC[C@@H](N)C(=O)NCCC(=O)NC1CCCCC1 ZINC000262330123 352416446 /nfs/dbraw/zinc/41/64/46/352416446.db2.gz RNHGOUCUYSSVNC-LLVKDONJSA-N 0 1 271.361 -0.085 10 0 CBAEMN O=C(C[C@@H]1COCCN1)N1CCC[C@@H](Cn2cncn2)C1 ZINC000262343596 352417342 /nfs/dbraw/zinc/41/73/42/352417342.db2.gz ICMCTTQSIMELAT-CHWSQXEVSA-N 0 1 293.371 -0.105 10 0 CBAEMN COC[C@H](N)C(=O)NCCN1c2ccccc2CC1=O ZINC000262358230 352418002 /nfs/dbraw/zinc/41/80/02/352418002.db2.gz VEXSBAAPPSQXNT-NSHDSACASA-N 0 1 277.324 -0.334 10 0 CBAEMN COC[C@@H](N)C(=O)NCCC(=O)Nc1ccncc1 ZINC000262368811 352418934 /nfs/dbraw/zinc/41/89/34/352418934.db2.gz WJUPFGCVABXROC-SNVBAGLBSA-N 0 1 266.301 -0.500 10 0 CBAEMN COC[C@@H](N)C(=O)NCCN1C(=O)c2ccccc2C1=O ZINC000262367764 352419473 /nfs/dbraw/zinc/41/94/73/352419473.db2.gz WGIGKMXENYLDJN-LLVKDONJSA-N 0 1 291.307 -0.628 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(Cc2nccn2C)CC1 ZINC000262388458 352420435 /nfs/dbraw/zinc/42/04/35/352420435.db2.gz YQIRDQMWQHAGMZ-LLVKDONJSA-N 0 1 281.360 -0.962 10 0 CBAEMN COC[C@H](N)C(=O)NCc1ccc(Cn2cncn2)cc1 ZINC000262564884 352426012 /nfs/dbraw/zinc/42/60/12/352426012.db2.gz RLLDSIQNRFPFFN-ZDUSSCGKSA-N 0 1 289.339 -0.084 10 0 CBAEMN CCCC(=O)NCC(=O)NC1CC([N@@H+](CC)CC(=O)[O-])C1 ZINC000262698088 352431466 /nfs/dbraw/zinc/43/14/66/352431466.db2.gz FKCDCWPBHSZCDR-UHFFFAOYSA-N 0 1 299.371 -0.044 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1 ZINC000263271718 352440757 /nfs/dbraw/zinc/44/07/57/352440757.db2.gz XCIOHEJASIXBGI-NWDGAFQWSA-N 0 1 299.371 -0.943 10 0 CBAEMN CCc1cc(C(=O)N2C[C@@H](C)O[C@@H](C(N)=O)C2)n[nH]1 ZINC000157515848 188321676 /nfs/dbraw/zinc/32/16/76/188321676.db2.gz OOGNYMMIHBKKQV-GMSGAONNSA-N 0 1 266.301 -0.313 10 0 CBAEMN COC[C@H](N)C(=O)NCC(=O)NCc1ccc(OC)cc1 ZINC000262238725 137711316 /nfs/dbraw/zinc/71/13/16/137711316.db2.gz HOMYEWLTXKWNSW-LBPRGKRZSA-N 0 1 295.339 -0.599 10 0 CBAEMN C[C@@H]1CCN(CCS(=O)(=O)N(C)C)C[C@H]1O ZINC000380673943 353783339 /nfs/dbraw/zinc/78/33/39/353783339.db2.gz CJPFRTQVDYRKKB-NXEZZACHSA-N 0 1 250.364 -0.420 10 0 CBAEMN Cc1c(CN[C@@H]2CCN(S(C)(=O)=O)C2)cnn1C ZINC000400208660 353800393 /nfs/dbraw/zinc/80/03/93/353800393.db2.gz DTJMKDRRQIKVBN-LLVKDONJSA-N 0 1 272.374 -0.148 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1C[C@@H](C)C[C@H](O)C1 ZINC000401743322 353803378 /nfs/dbraw/zinc/80/33/78/353803378.db2.gz LZHYGYSWUQZYQY-GUBZILKMSA-N 0 1 257.334 -0.077 10 0 CBAEMN C[C@H]1C[C@@H](O)CN(CC(=O)N2CCN(C)CC2)C1 ZINC000401852326 353804297 /nfs/dbraw/zinc/80/42/97/353804297.db2.gz VIZYITFZZJNUKU-NWDGAFQWSA-N 0 1 255.362 -0.537 10 0 CBAEMN CN(C(=O)CN1CC[C@@H]2OCCN[C@@H]2C1)C1CC1 ZINC000404000276 353804927 /nfs/dbraw/zinc/80/49/27/353804927.db2.gz MTVQFXRYYATVLA-NEPJUHHUSA-N 0 1 253.346 -0.330 10 0 CBAEMN CCCNC(=O)[C@H](C)N1CC[C@H]2OCCN[C@H]2C1 ZINC000403981920 353804933 /nfs/dbraw/zinc/80/49/33/353804933.db2.gz GFAVEWZHYYGIHJ-SDDRHHMPSA-N 0 1 255.362 -0.036 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@@H]2C1)N1CCCC1 ZINC000403999881 353804968 /nfs/dbraw/zinc/80/49/68/353804968.db2.gz MPBSEKNJUVXTBB-NEPJUHHUSA-N 0 1 253.346 -0.329 10 0 CBAEMN CCCCNC(=O)CN1CC[C@@H]2OCCN[C@@H]2C1 ZINC000403968793 353804973 /nfs/dbraw/zinc/80/49/73/353804973.db2.gz AOPOWYXRNSRRDJ-NEPJUHHUSA-N 0 1 255.362 -0.035 10 0 CBAEMN C[C@H](C(=O)NC1CC1)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404035245 353804998 /nfs/dbraw/zinc/80/49/98/353804998.db2.gz YGHIPEJROPFBBW-YUSALJHKSA-N 0 1 253.346 -0.284 10 0 CBAEMN CC(C)CNC(=O)CN1CC[C@H]2OCCN[C@@H]2C1 ZINC000404025839 353805014 /nfs/dbraw/zinc/80/50/14/353805014.db2.gz VDOVOKMEEAPPLA-VXGBXAGGSA-N 0 1 255.362 -0.179 10 0 CBAEMN C[C@H](C(=O)NC1CC1)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404035242 353805079 /nfs/dbraw/zinc/80/50/79/353805079.db2.gz YGHIPEJROPFBBW-USWWRNFRSA-N 0 1 253.346 -0.284 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@H]2C1)NC[C@@H]1CCCO1 ZINC000404171314 353805727 /nfs/dbraw/zinc/80/57/27/353805727.db2.gz XVWASJMDXZGMIS-AVGNSLFASA-N 0 1 283.372 -0.656 10 0 CBAEMN Cc1cc(C(=O)N2CC[C@@H]3OCCN[C@@H]3C2)[nH]n1 ZINC000404038717 353805836 /nfs/dbraw/zinc/80/58/36/353805836.db2.gz ZONMSARHRBHHPU-MNOVXSKESA-N 0 1 250.302 -0.079 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@@H]2C1)NC[C@@H]1CCCO1 ZINC000404171318 353805882 /nfs/dbraw/zinc/80/58/82/353805882.db2.gz XVWASJMDXZGMIS-XQQFMLRXSA-N 0 1 283.372 -0.656 10 0 CBAEMN COC(=O)c1ccc(N2CC[C@H]3OCCN[C@@H]3C2)nn1 ZINC000404071365 353805888 /nfs/dbraw/zinc/80/58/88/353805888.db2.gz CTTXLZFVVIYBOC-GHMZBOCLSA-N 0 1 278.312 -0.170 10 0 CBAEMN O=S(=O)(N1CCCC1)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404190637 353805986 /nfs/dbraw/zinc/80/59/86/353805986.db2.gz LANRNCSLSAMSDH-MNOVXSKESA-N 0 1 275.374 -0.610 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@H]2C1)NC[C@H]1CCCO1 ZINC000404171311 353806053 /nfs/dbraw/zinc/80/60/53/353806053.db2.gz XVWASJMDXZGMIS-AGIUHOORSA-N 0 1 283.372 -0.656 10 0 CBAEMN O=C(N1CCOCC1)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404232110 353806488 /nfs/dbraw/zinc/80/64/88/353806488.db2.gz QVMAYKOJNSEOMS-QWRGUYRKSA-N 0 1 255.318 -0.499 10 0 CBAEMN O=C(CN1CC[C@H]2OCCN[C@H]2C1)NCC(F)(F)F ZINC000404277730 353806529 /nfs/dbraw/zinc/80/65/29/353806529.db2.gz SVOHUULIRXSHSD-DTWKUNHWSA-N 0 1 281.278 -0.272 10 0 CBAEMN O[C@@H]1C[NH2+]C[C@H]1CN=c1nc(C(F)(F)F)[n-]s1 ZINC000420239346 354119839 /nfs/dbraw/zinc/11/98/39/354119839.db2.gz KMKJPLFXCVFZOU-CRCLSJGQSA-N 0 1 268.264 -0.029 10 0 CBAEMN COC(=O)[C@@H]1CCCN(C(=O)[C@H]2CNCCO2)C1 ZINC000593912197 355229377 /nfs/dbraw/zinc/22/93/77/355229377.db2.gz YTDDXOBPGGEYFT-NXEZZACHSA-N 0 1 256.302 -0.614 10 0 CBAEMN COC(=O)[C@@H]1CCCN(C(=O)[C@]2(C)CNCCO2)C1 ZINC000602519741 355656637 /nfs/dbraw/zinc/65/66/37/355656637.db2.gz JCMAQZPVMOFPPM-MFKMUULPSA-N 0 1 270.329 -0.224 10 0 CBAEMN CC(C)(C)OC(=O)NCCN1CCOC[C@@H](C(N)=O)C1 ZINC000616662389 356107623 /nfs/dbraw/zinc/10/76/23/356107623.db2.gz AKQLXZSUFBVSOR-JTQLQIEISA-N 0 1 287.360 -0.055 10 0 CBAEMN NS(=O)(=O)N1CCc2ccccc2[C@@H]1c1nnc[nH]1 ZINC000616680885 356108712 /nfs/dbraw/zinc/10/87/12/356108712.db2.gz SJCQHAHYKLCCSO-SNVBAGLBSA-N 0 1 279.325 -0.044 10 0 CBAEMN NS(=O)(=O)N1CCc2ccccc2[C@H]1c1c[nH]nn1 ZINC000616690966 356109292 /nfs/dbraw/zinc/10/92/92/356109292.db2.gz WVFMPZIZKOHJNI-NSHDSACASA-N 0 1 279.325 -0.044 10 0 CBAEMN Cc1nccnc1CN1CCC[C@](O)(C(N)=O)C1 ZINC000621726735 356282788 /nfs/dbraw/zinc/28/27/88/356282788.db2.gz DWQCMKKAEZUUAC-GFCCVEGCSA-N 0 1 250.302 -0.403 10 0 CBAEMN O=C(N[C@@H]1CCOC[C@H]1O)c1ccc2[nH]nnc2c1 ZINC000629226404 356758244 /nfs/dbraw/zinc/75/82/44/356758244.db2.gz JDFPQGLGQDLTOR-MWLCHTKSSA-N 0 1 262.269 -0.163 10 0 CBAEMN C[C@H](O)C1CCN(C(=O)[C@@]2(C)CNCCO2)CC1 ZINC000637974922 357393693 /nfs/dbraw/zinc/39/36/93/357393693.db2.gz CARFFOBRCOAMIE-GXFFZTMASA-N 0 1 256.346 -0.016 10 0 CBAEMN C[C@@]1(C(=O)N2CC[C@H](N3CCOCC3)C2)CNCCO1 ZINC000638073629 357411271 /nfs/dbraw/zinc/41/12/71/357411271.db2.gz FQCITEJYCXARNU-JSGCOSHPSA-N 0 1 283.372 -0.702 10 0 CBAEMN CC(=O)N[C@@H](C(=O)N1CC[C@@H]2OCCN[C@@H]2C1)C(C)C ZINC000638227076 357437516 /nfs/dbraw/zinc/43/75/16/357437516.db2.gz MZJLYXMAUDXPGJ-FRRDWIJNSA-N 0 1 283.372 -0.264 10 0 CBAEMN Cc1cnn(CCNC(=O)[C@@]2(C)CNCCO2)c1 ZINC000638275988 357448666 /nfs/dbraw/zinc/44/86/66/357448666.db2.gz DGIFMYNYGNAVDH-GFCCVEGCSA-N 0 1 252.318 -0.314 10 0 CBAEMN CCCCOC[C@@H](O)CN1CCN(C)C[C@H]1CO ZINC000639872199 357615795 /nfs/dbraw/zinc/61/57/95/357615795.db2.gz OMNPISDFYGEJTC-STQMWFEESA-N 0 1 260.378 -0.228 10 0 CBAEMN COC(=O)CNC(=O)CN1CCC[C@H](Cn2cncn2)C1 ZINC000105919573 372782979 /nfs/dbraw/zinc/78/29/79/372782979.db2.gz NTXIUZDMSRGOOF-NSHDSACASA-N 0 1 295.343 -0.721 10 0 CBAEMN C[C@@H]1CN(C(=O)C(=O)N2CCNCC2)CCS1 ZINC000137300314 372800692 /nfs/dbraw/zinc/80/06/92/372800692.db2.gz QUDJCKNJPDBGKR-SECBINFHSA-N 0 1 257.359 -0.618 10 0 CBAEMN COc1cncc([C@@H](NC(CO)CO)[C@H]2C[C@H](O)C2)c1 ZINC000244626743 372881707 /nfs/dbraw/zinc/88/17/07/372881707.db2.gz FRROLXYCDKHCOY-WFBYXXMGSA-N 0 1 282.340 -0.155 10 0 CBAEMN COC(=O)[C@@H](CC(C)C)N1CCC[C@@](O)(C(N)=O)C1 ZINC000352371492 373102950 /nfs/dbraw/zinc/10/29/50/373102950.db2.gz JGTHBPKKWURAGR-MFKMUULPSA-N 0 1 272.345 -0.114 10 0 CBAEMN COCCCNC(=O)C[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643878554 374455705 /nfs/dbraw/zinc/45/57/05/374455705.db2.gz XTWKHLQLGYZCQK-ZDUSSCGKSA-N 0 1 288.344 -0.295 10 0 CBAEMN COCCCNC(=O)C[N@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643878554 374455711 /nfs/dbraw/zinc/45/57/11/374455711.db2.gz XTWKHLQLGYZCQK-ZDUSSCGKSA-N 0 1 288.344 -0.295 10 0 CBAEMN COC[C@]1(C(=O)[O-])CCC[N@H+]1CCN1C(=O)CCC1=O ZINC000643879080 374456207 /nfs/dbraw/zinc/45/62/07/374456207.db2.gz KAFRGRMAAVFYJI-ZDUSSCGKSA-N 0 1 284.312 -0.299 10 0 CBAEMN C[C@H](C[NH+]1CCN(S(C)(=O)=O)CC1)C(=O)[O-] ZINC000020183699 171046686 /nfs/dbraw/zinc/04/66/86/171046686.db2.gz SEXKPUIVCNRGAU-MRVPVSSYSA-N 0 1 250.320 -0.716 10 0 CBAEMN CCS(=O)(=O)NCCCC(=O)N1CCNCC1 ZINC000020184344 171047328 /nfs/dbraw/zinc/04/73/28/171047328.db2.gz XKBVORJQZIUOON-UHFFFAOYSA-N 0 1 263.363 -0.862 10 0 CBAEMN CCCS(=O)(=O)N1CCC[C@H]1C(=O)N1CCNCC1 ZINC000020184197 171047376 /nfs/dbraw/zinc/04/73/76/171047376.db2.gz XFSSUCOYXAZJAX-NSHDSACASA-N 0 1 289.401 -0.378 10 0 CBAEMN CC[N@H+]1CCC[C@H]1CNS(=O)(=O)CCC(=O)[O-] ZINC000020245107 171098593 /nfs/dbraw/zinc/09/85/93/171098593.db2.gz VWEUVMMTFBYLED-VIFPVBQESA-N 0 1 264.347 -0.135 10 0 CBAEMN C[C@@H](Oc1ccc(C(N)=O)cc1)C(=O)N1CCNCC1 ZINC000020297037 171136725 /nfs/dbraw/zinc/13/67/25/171136725.db2.gz PDAYWNCGOPVMLN-SNVBAGLBSA-N 0 1 277.324 -0.015 10 0 CBAEMN CC(C)[C@H](C)NC(=O)[C@@H](N)CCS(C)(=O)=O ZINC000020523467 171235843 /nfs/dbraw/zinc/23/58/43/171235843.db2.gz IDDIVHSNGMPTHC-IUCAKERBSA-N 0 1 250.364 -0.091 10 0 CBAEMN CC(C)[C@@H](C)NC(=O)[C@@H](N)CCS(C)(=O)=O ZINC000020523466 171235913 /nfs/dbraw/zinc/23/59/13/171235913.db2.gz IDDIVHSNGMPTHC-BDAKNGLRSA-N 0 1 250.364 -0.091 10 0 CBAEMN NC(=O)[C@H]1CCC[N@@H+](CCn2cc(C(=O)[O-])nn2)C1 ZINC000020596769 171265637 /nfs/dbraw/zinc/26/56/37/171265637.db2.gz ASFOKQDRGBQYKO-QMMMGPOBSA-N 0 1 267.289 -0.826 10 0 CBAEMN COc1ccc(C(=O)[C@@H](C)N)cc1S(N)(=O)=O ZINC000022048531 171350685 /nfs/dbraw/zinc/35/06/85/171350685.db2.gz WPSMZEMNPMLDJY-ZCFIWIBFSA-N 0 1 258.299 -0.128 10 0 in-vitro CBAEMN CCCNC(=O)CN[C@H](C)C(=O)NC(=O)NCC ZINC000035133879 172000121 /nfs/dbraw/zinc/00/01/21/172000121.db2.gz VKNIBVYOFMEVHE-MRVPVSSYSA-N 0 1 258.322 -0.664 10 0 CBAEMN C[C@@H](NCC(=O)NC1CC1)C(=O)N1CCOCC1 ZINC000035140825 172008110 /nfs/dbraw/zinc/00/81/10/172008110.db2.gz LKSPITZOGBQUOW-SECBINFHSA-N 0 1 255.318 -0.898 10 0 CBAEMN CCN(CC)C(=O)[C@@H](C)NCCNS(C)(=O)=O ZINC000035207977 172052826 /nfs/dbraw/zinc/05/28/26/172052826.db2.gz JICJUAZEUJJSRW-SECBINFHSA-N 0 1 265.379 -0.618 10 0 CBAEMN C[C@H](NCCNS(C)(=O)=O)C(=O)N1CCCC1 ZINC000035207935 172053105 /nfs/dbraw/zinc/05/31/05/172053105.db2.gz NUIHRPQQVIZKSS-VIFPVBQESA-N 0 1 263.363 -0.864 10 0 CBAEMN NC(=O)CCS(=O)(=O)CC[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035298816 172113440 /nfs/dbraw/zinc/11/34/40/172113440.db2.gz HFBSISGOAGWOPD-SECBINFHSA-N 0 1 292.357 -0.784 10 0 CBAEMN CS(=O)(=O)CC[C@@H](N)C(=O)NCCc1ccco1 ZINC000035661768 172339760 /nfs/dbraw/zinc/33/97/60/172339760.db2.gz ZJGJVCWTUKELLT-SNVBAGLBSA-N 0 1 274.342 -0.300 10 0 CBAEMN O=C([O-])CC[NH+]1CCN(C(=O)[C@H]2COCCO2)CC1 ZINC000035680916 172352530 /nfs/dbraw/zinc/35/25/30/172352530.db2.gz GSYLEKPCUBODFZ-SNVBAGLBSA-N 0 1 272.301 -0.979 10 0 CBAEMN O=C([O-])CC[NH+]1CCN(C(=O)c2cnsn2)CC1 ZINC000035687464 172355209 /nfs/dbraw/zinc/35/52/09/172355209.db2.gz YQFGROMRHHLZPW-UHFFFAOYSA-N 0 1 270.314 -0.229 10 0 CBAEMN C[C@@H](NC(=O)C(=O)N1CCNCC1)c1cccnc1 ZINC000035692649 172361541 /nfs/dbraw/zinc/36/15/41/172361541.db2.gz SESLCYZBIIHJIW-SNVBAGLBSA-N 0 1 262.313 -0.309 10 0 CBAEMN C[C@@H](NC(=O)C(=O)N1CCNCC1)[C@H]1CCCO1 ZINC000035735323 172387510 /nfs/dbraw/zinc/38/75/10/172387510.db2.gz PPGQHUHPIRAMRZ-NXEZZACHSA-N 0 1 255.318 -0.898 10 0 CBAEMN O=c1[n-]c(=O)c(NC[C@@H]2CC[N@H+](C3CC3)C2)n[nH]1 ZINC000037404518 173180573 /nfs/dbraw/zinc/18/05/73/173180573.db2.gz DYMYOAPYIZUBKI-ZETCQYMHSA-N 0 1 251.290 -0.646 10 0 CBAEMN C[N@H+]1CC[C@@H](C(=O)Nc2cnn(CC(=O)[O-])c2)C1 ZINC000038029618 174020320 /nfs/dbraw/zinc/02/03/20/174020320.db2.gz UZPHDXZTCXQIBX-MRVPVSSYSA-N 0 1 252.274 -0.142 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1ccc(Cl)nn1 ZINC000038031624 174026288 /nfs/dbraw/zinc/02/62/88/174026288.db2.gz UQVOSMVRLIFLAC-UHFFFAOYSA-N 0 1 269.736 -0.002 10 0 CBAEMN CCCN1C(=O)C[C@@H](NC[C@@H]2COCCO2)C1=O ZINC000038061272 174072784 /nfs/dbraw/zinc/07/27/84/174072784.db2.gz DVWQNPAHBJFLIS-NXEZZACHSA-N 0 1 256.302 -0.471 10 0 CBAEMN C[C@@H](CNS(=O)(=O)c1ccc(=O)[nH]c1)N(C)C ZINC000038089376 174102486 /nfs/dbraw/zinc/10/24/86/174102486.db2.gz WKPZFSFWACTQCO-QMMMGPOBSA-N 0 1 259.331 -0.397 10 0 CBAEMN Cc1[nH]c(=O)sc1S(=O)(=O)NC[C@@H](C)N(C)C ZINC000038089382 174102694 /nfs/dbraw/zinc/10/26/94/174102694.db2.gz SFWZKDBUSOYKEL-ZCFIWIBFSA-N 0 1 279.387 -0.027 10 0 CBAEMN C[C@H](Cc1ccco1)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000038092680 174106259 /nfs/dbraw/zinc/10/62/59/174106259.db2.gz YPPBBZALYMCHEC-MIMYLULJSA-N 0 1 259.327 -0.042 10 0 CBAEMN O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000040487013 174289454 /nfs/dbraw/zinc/28/94/54/174289454.db2.gz BEPSGCXDIVACBU-IUCAKERBSA-N 0 1 252.274 -0.726 10 0 endogenous,in-man CBAEMN COCCCNC(=O)CN(CCOC)CCC(N)=S ZINC000071225502 176089114 /nfs/dbraw/zinc/08/91/14/176089114.db2.gz UCDMVEBQGODRPK-UHFFFAOYSA-N 0 1 291.417 -0.236 10 0 CBAEMN O=c1cc(CN2CCCN(CCO)CC2)occ1O ZINC000071350673 176134299 /nfs/dbraw/zinc/13/42/99/176134299.db2.gz IVYLKUTWZKPJGO-UHFFFAOYSA-N 0 1 268.313 -0.155 10 0 CBAEMN CCNC(=O)NC(=O)CSc1nnc(CN)n1CC ZINC000071374817 176140668 /nfs/dbraw/zinc/14/06/68/176140668.db2.gz WHKQQQXQZXCHRM-UHFFFAOYSA-N 0 1 286.361 -0.306 10 0 CBAEMN CCCc1cc(C(=O)N2CCOC[C@H]2C(N)=O)n[nH]1 ZINC000091781203 544440641 /nfs/dbraw/zinc/44/06/41/544440641.db2.gz NAZIPYFBPYHJIP-JTQLQIEISA-N 0 1 266.301 -0.312 10 0 CBAEMN CN1CCO[C@H](CNC(=O)c2ccc(CN)o2)C1 ZINC000094573157 544443893 /nfs/dbraw/zinc/44/38/93/544443893.db2.gz ILNBBSNTNZXHBZ-SNVBAGLBSA-N 0 1 253.302 -0.201 10 0 CBAEMN O=C([O-])CN1CC[C@H](N2CC[N@H+]3CCCC[C@@H]3C2)C1=O ZINC000662202392 419554989 /nfs/dbraw/zinc/55/49/89/419554989.db2.gz AXEFRKNLDAZHQR-NEPJUHHUSA-N 0 1 281.356 -0.158 10 0 CBAEMN CCCCNC(=O)NC(=O)CN[C@@H](C(=O)NC)C(C)C ZINC000183663571 419512184 /nfs/dbraw/zinc/51/21/84/419512184.db2.gz WGTGBCHKULRGDZ-LLVKDONJSA-N 0 1 286.376 -0.028 10 0 CBAEMN CC(C)C[C@@H]([NH3+])C(=O)NC[C@@H]1CN2CCN1CCC2 ZINC000394388619 544581005 /nfs/dbraw/zinc/58/10/05/544581005.db2.gz NCNOTEVDJZJDAN-CHWSQXEVSA-N 0 1 268.405 -0.134 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1 ZINC000262366763 419598010 /nfs/dbraw/zinc/59/80/10/419598010.db2.gz WFOXDQLHVYZDBB-RKDXNWHRSA-N 0 1 257.334 -0.524 10 0 CBAEMN CC(C)C[C@@H](NC(=O)[C@H]1[NH2+]CCO[C@@H]1C)C(=O)[O-] ZINC000328183291 419627978 /nfs/dbraw/zinc/62/79/78/419627978.db2.gz ZNNSCMDVJLZCNT-BBBLOLIVSA-N 0 1 258.318 -0.021 10 0 CBAEMN O=C([C@H]1[C@@H]2COC[C@@H]21)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404239766 544587659 /nfs/dbraw/zinc/58/76/59/544587659.db2.gz WLNALPDFIMVNSC-RNWYCLNJSA-N 0 1 252.314 -0.532 10 0 CBAEMN CC(C)N1CC[C@@H](N2CCC[C@](O)(C(N)=O)C2)C1=O ZINC000367003120 420098022 /nfs/dbraw/zinc/09/80/22/420098022.db2.gz MEHQYINEBVIOKB-ZWNOBZJWSA-N 0 1 269.345 -0.692 10 0 CBAEMN Cc1cc(N2CC[C@H]3OCCN[C@H]3C2)n2ncnc2n1 ZINC000404192141 420223852 /nfs/dbraw/zinc/22/38/52/420223852.db2.gz LPSCIBPSOMEJAH-WDEREUQCSA-N 0 1 274.328 0.000 10 0 CBAEMN CCN(C)S(=O)(=O)N1C[C@@H](OC)[C@H](c2cn[nH]n2)C1 ZINC000657144839 420347360 /nfs/dbraw/zinc/34/73/60/420347360.db2.gz UMBBKPRAALSRTI-WCBMZHEXSA-N 0 1 289.361 -0.585 10 0 CBAEMN COCCN1CC[NH+](C[C@@H]2CC[C@H](C(=O)[O-])O2)CC1 ZINC000675058816 544923659 /nfs/dbraw/zinc/92/36/59/544923659.db2.gz ADFXDUVHHWXINS-NWDGAFQWSA-N 0 1 272.345 -0.117 10 0 CBAEMN C[C@@H](C(=O)[O-])[C@H](C)C(=O)N1CC([NH2+]C2COC2)C1 ZINC000725262808 545083771 /nfs/dbraw/zinc/08/37/71/545083771.db2.gz UEOHOUUSSMWJTL-JGVFFNPUSA-N 0 1 256.302 -0.458 10 0 CBAEMN CC(=O)NCCNC(=O)C[N@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000038027940 278114273 /nfs/dbraw/zinc/11/42/73/278114273.db2.gz BMJQVQWEECWBMI-NSHDSACASA-N 0 1 285.344 -0.432 10 0 CBAEMN CC1(C)[C@@H]2OCCC[C@@H]2[C@]1(N)C(=O)N[C@H]1CCCNC1=O ZINC000253197067 278434999 /nfs/dbraw/zinc/43/49/99/278434999.db2.gz AAXFPKJUDVXKEU-ZVXAKGHKSA-N 0 1 295.383 -0.086 10 0 CBAEMN COC[C@H](N)C(=O)N1CCOC[C@@H]1c1c(C)n[nH]c1C ZINC000262216208 293117422 /nfs/dbraw/zinc/11/74/22/293117422.db2.gz FGTVMKNKBGXGMD-WDEREUQCSA-N 0 1 282.344 -0.100 10 0 CBAEMN Cc1ccc(S(=O)(=O)N2CC[NH2+]C[C@H]2C(=O)[O-])nc1 ZINC000095069031 301673741 /nfs/dbraw/zinc/67/37/41/301673741.db2.gz LKVJXELDEXFRMN-VIFPVBQESA-N 0 1 285.325 -0.563 10 0 CBAEMN CCN(CC)C(=O)CN1CC[C@H]2OCCN[C@H]2C1 ZINC000404011741 327962315 /nfs/dbraw/zinc/96/23/15/327962315.db2.gz QAFUVCPHYYVOGB-NWDGAFQWSA-N 0 1 255.362 -0.083 10 0 CBAEMN CCC[C@H](C(=O)NCC(=O)NCCOC)N(C)C ZINC000162100656 329972183 /nfs/dbraw/zinc/97/21/83/329972183.db2.gz BHBWDFPTGPATGT-SNVBAGLBSA-N 0 1 259.350 -0.405 10 0 CBAEMN COCCOCCS(=O)(=O)N1CC[C@H](N(C)C)C1 ZINC000153178998 334565618 /nfs/dbraw/zinc/56/56/18/334565618.db2.gz VGZKKULSOZDLNM-NSHDSACASA-N 0 1 280.390 -0.385 10 0 CBAEMN C[C@H]1[C@H](O)CCCN1CC(=O)N1CCN(C)CC1 ZINC000384862575 336132908 /nfs/dbraw/zinc/13/29/08/336132908.db2.gz DQTNHDWTEURSIK-NWDGAFQWSA-N 0 1 255.362 -0.394 10 0 CBAEMN CC(C)n1c(SC[C@@H](NC2CC2)C(N)=O)n[nH]c1=O ZINC000061608140 519922408 /nfs/dbraw/zinc/92/24/08/519922408.db2.gz VFHHNIYCEZZFMU-MRVPVSSYSA-N 0 1 285.373 -0.150 10 0 CBAEMN CCCNC(=O)CN1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146522 519876322 /nfs/dbraw/zinc/87/63/22/519876322.db2.gz NWTSVTSPTZWRQY-UHFFFAOYSA-N 0 1 257.334 -0.395 10 0 CBAEMN CCC[C@@H](C)NC(=O)CNCCNS(C)(=O)=O ZINC000049287876 520655572 /nfs/dbraw/zinc/65/55/72/520655572.db2.gz UTLBFMYWWQECPG-SECBINFHSA-N 0 1 265.379 -0.570 10 0 CBAEMN COCC[C@@H](N)C(=O)NC1CCS(=O)(=O)CC1 ZINC000052791654 521821659 /nfs/dbraw/zinc/82/16/59/521821659.db2.gz JGRCDZJRRNOMEO-SECBINFHSA-N 0 1 264.347 -0.956 10 0 CBAEMN CNc1ncc(S(=O)(=O)NC[C@@H](C)N(C)C)cn1 ZINC000050673041 522702940 /nfs/dbraw/zinc/70/29/40/522702940.db2.gz QLWBKQRWVVQKHD-MRVPVSSYSA-N 0 1 273.362 -0.253 10 0 CBAEMN COCC[N@@H+](C)CCNC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000061399847 523591597 /nfs/dbraw/zinc/59/15/97/523591597.db2.gz XHRMQDOWCSBMCH-SNVBAGLBSA-N 0 1 273.333 -0.177 10 0 CBAEMN COCCN([C@@H](C)C1CC1)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054493415 523780341 /nfs/dbraw/zinc/78/03/41/523780341.db2.gz SZZQHYHAMYCYMO-ZMLRMANQSA-N 0 1 276.402 -0.142 10 0 CBAEMN C[C@@H](CN1CCCC1)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000049164742 524594756 /nfs/dbraw/zinc/59/47/56/524594756.db2.gz PHVWHLOPGQWQRZ-AXFHLTTASA-N 0 1 262.375 -0.782 10 0 CBAEMN Cc1n[nH]c(C(=O)N2CCS(=O)(=O)CC2)c1N ZINC000050305725 525465207 /nfs/dbraw/zinc/46/52/07/525465207.db2.gz JPMJZTJCJCNITN-UHFFFAOYSA-N 0 1 258.303 -0.829 10 0 CBAEMN Cn1cc[nH+]c1N(CC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000050605133 527444966 /nfs/dbraw/zinc/44/49/66/527444966.db2.gz IRJMODXGMKTAGJ-QMMMGPOBSA-N 0 1 273.314 -0.502 10 0 CBAEMN O=C([O-])C[N@H+]1CCCN(S(=O)(=O)c2cn[nH]c2)CC1 ZINC000061145384 527609814 /nfs/dbraw/zinc/60/98/14/527609814.db2.gz VULLBLJMCNBJJF-UHFFFAOYSA-N 0 1 288.329 -0.809 10 0 CBAEMN O=C([O-])C[N@@H+]1CCCN(C(=O)c2cnns2)CC1 ZINC000061145067 527610037 /nfs/dbraw/zinc/61/00/37/527610037.db2.gz BNIOBTFFNIECQW-UHFFFAOYSA-N 0 1 270.314 -0.229 10 0 CBAEMN O=C([O-])C[N@H+]1CCCN(C(=O)c2cnns2)CC1 ZINC000061145067 527610043 /nfs/dbraw/zinc/61/00/43/527610043.db2.gz BNIOBTFFNIECQW-UHFFFAOYSA-N 0 1 270.314 -0.229 10 0 CBAEMN CSCC[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000033963310 571747578 /nfs/dbraw/zinc/74/75/78/571747578.db2.gz AYIZHKDZYOSOGY-BDAKNGLRSA-N 0 1 286.357 -0.398 10 0 endogenous,in-man CBAEMN CC(C)N(C)CCNC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125057156 582120619 /nfs/dbraw/zinc/12/06/19/582120619.db2.gz STQRRSJXRLXCTP-NSHDSACASA-N 0 1 291.417 -0.781 10 0 CBAEMN O[C@]1(c2cn[nH]n2)CCCN(CCn2cccn2)C1 ZINC000794042350 582400690 /nfs/dbraw/zinc/40/06/90/582400690.db2.gz OLULHBSBPDKIMO-GFCCVEGCSA-N 0 1 262.317 -0.015 10 0 CBAEMN CNC(=O)NC1CN(C(=O)[C@@H]2CCN2C(C)(C)C)C1 ZINC000897683059 584722910 /nfs/dbraw/zinc/72/29/10/584722910.db2.gz HEVQIQMSSBJMGV-JTQLQIEISA-N 0 1 268.361 -0.001 10 0 CBAEMN COC(=O)[C@H]1CN(CCS(=O)(=O)N(C)C)C[C@H]1C ZINC000310657909 656143782 /nfs/dbraw/zinc/14/37/82/656143782.db2.gz FCPULWYHIJYTGD-ZJUUUORDSA-N 0 1 278.374 -0.381 10 0 CBAEMN C[NH+](C)[C@@H](CNC(=O)[C@H]([NH3+])CC(N)=O)c1ccccc1 ZINC000040802812 656005269 /nfs/dbraw/zinc/00/52/69/656005269.db2.gz JKLVNNWDZDOGDE-NEPJUHHUSA-N 0 1 278.356 -0.392 10 0 CBAEMN C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cnc(N)nc1 ZINC000094466582 656060856 /nfs/dbraw/zinc/06/08/56/656060856.db2.gz XNBWSNDVCUBEID-NXEZZACHSA-N 0 1 297.384 -0.084 10 0 CBAEMN O=C(c1ccc2[nH]nnc2c1)N1CCOC[C@H]1CO ZINC000168489978 656082000 /nfs/dbraw/zinc/08/20/00/656082000.db2.gz BZSXJURNBMTEGG-SECBINFHSA-N 0 1 262.269 -0.209 10 0 CBAEMN CC[C@H](O)CN1CCN(CC(=O)N2CCO[C@H](C)C2)CC1 ZINC000174095725 656085374 /nfs/dbraw/zinc/08/53/74/656085374.db2.gz XCVKGPAXTHSGTJ-KGLIPLIRSA-N 0 1 299.415 -0.378 10 0 CBAEMN CC[C@H](O)CN1CCN(CC(=O)N2CCO[C@@H](C)C2)CC1 ZINC000174095748 656085537 /nfs/dbraw/zinc/08/55/37/656085537.db2.gz XCVKGPAXTHSGTJ-KBPBESRZSA-N 0 1 299.415 -0.378 10 0 CBAEMN COC(=O)[C@@H]1CN(CC(=O)N2CCOCC2)C[C@@H]1C ZINC000227748317 656108866 /nfs/dbraw/zinc/10/88/66/656108866.db2.gz BIDQZVKJIYLKEY-WDEREUQCSA-N 0 1 270.329 -0.414 10 0 CBAEMN COC(=O)[C@@H]1CN(CC(=O)NC(=O)NC2CC2)C[C@@H]1C ZINC000227749933 656108948 /nfs/dbraw/zinc/10/89/48/656108948.db2.gz QBHPAERQKSRFEB-WCBMZHEXSA-N 0 1 283.328 -0.285 10 0 CBAEMN CCCNC(=O)NC(=O)CN1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000228698292 656110352 /nfs/dbraw/zinc/11/03/52/656110352.db2.gz WJABKAYGCSGQIT-ZJUUUORDSA-N 0 1 285.344 -0.037 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@H]1CSCCS1 ZINC000229608704 656111129 /nfs/dbraw/zinc/11/11/29/656111129.db2.gz QVBUZOASSAGKEN-JGVFFNPUSA-N 0 1 250.389 -0.075 10 0 CBAEMN C[C@H](O)CN1CCN(CC(=O)N2CCO[C@H](C)C2)C[C@H]1C ZINC000247057677 656118998 /nfs/dbraw/zinc/11/89/98/656118998.db2.gz FQTXSNOXYNFAFN-HZSPNIEDSA-N 0 1 299.415 -0.379 10 0 CBAEMN CCN1C(=O)CN(CN2CCN(CCOC)[C@@H](C)C2)C1=O ZINC000247179422 656119665 /nfs/dbraw/zinc/11/96/65/656119665.db2.gz RZTWUTXJOLDURC-LBPRGKRZSA-N 0 1 298.387 -0.120 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@@H](O)c1cccc(OC)c1 ZINC000262202339 656129492 /nfs/dbraw/zinc/12/94/92/656129492.db2.gz DEVXABSMQRBBQE-VXGBXAGGSA-N 0 1 268.313 -0.182 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@@H](O)c1cccc(F)c1 ZINC000262253452 656129894 /nfs/dbraw/zinc/12/98/94/656129894.db2.gz IUFYSSOJCUGAQD-GHMZBOCLSA-N 0 1 256.277 -0.051 10 0 CBAEMN COC[C@@H](N)C(=O)NCC1(SC)CCOCC1 ZINC000262278830 656130450 /nfs/dbraw/zinc/13/04/50/656130450.db2.gz LKIXWCMZJGBBIL-SECBINFHSA-N 0 1 262.375 -0.012 10 0 CBAEMN CNC(=O)c1cc(OC)ccc1NC(=O)[C@@H](N)COC ZINC000262596395 656132887 /nfs/dbraw/zinc/13/28/87/656132887.db2.gz XCWFPXIWVLWSQF-JTQLQIEISA-N 0 1 281.312 -0.033 10 0 CBAEMN COC(=O)/C(C)=C/CN1CCC[C@@](O)(C(N)=O)C1 ZINC000310938001 656144787 /nfs/dbraw/zinc/14/47/87/656144787.db2.gz VJCVQSHSGHXGHJ-KFRNIWOLSA-N 0 1 256.302 -0.582 10 0 CBAEMN CCOC(=O)/C=C/CN1CCC[C@](O)(C(N)=O)C1 ZINC000310946668 656144840 /nfs/dbraw/zinc/14/48/40/656144840.db2.gz XUHICDKSRBKEPL-OGOUPESXSA-N 0 1 256.302 -0.582 10 0 CBAEMN C[C@@H](N[C@@H]1CS(=O)(=O)C[C@H]1O)[C@@H]1CCCCO1 ZINC000700524644 656176145 /nfs/dbraw/zinc/17/61/45/656176145.db2.gz PHAJZVXEXLVMNK-DBIOUOCHSA-N 0 1 263.359 -0.309 10 0 CBAEMN COC[C@]1(C(=O)NC[C@H](O)C(F)(F)F)CNCCO1 ZINC000710749114 656200941 /nfs/dbraw/zinc/20/09/41/656200941.db2.gz WVGLEKTYDQYTJQ-CBAPKCEASA-N 0 1 286.250 -0.969 10 0 CBAEMN COC[C@]1(C(=O)NC[C@@H]2CCC[C@H]2O)CNCCO1 ZINC000710787220 656201201 /nfs/dbraw/zinc/20/12/01/656201201.db2.gz DZLDJJFUWULUOW-LOWVWBTDSA-N 0 1 272.345 -0.731 10 0 CBAEMN C[C@]1(C(=O)NC[C@H](O)C(F)(F)F)CNCCO1 ZINC000710772260 656202131 /nfs/dbraw/zinc/20/21/31/656202131.db2.gz ZIRXUXPYINLTMQ-POYBYMJQSA-N 0 1 256.224 -0.596 10 0 CBAEMN COC[C@]1(C(=O)NCC[C@H]2CCCO2)CNCCO1 ZINC000710791920 656202531 /nfs/dbraw/zinc/20/25/31/656202531.db2.gz YZNCACGBWCVAFY-YPMHNXCESA-N 0 1 272.345 -0.323 10 0 CBAEMN COC[C@]1(C(=O)NCC[C@@H]2CCCO2)CNCCO1 ZINC000710791909 656202623 /nfs/dbraw/zinc/20/26/23/656202623.db2.gz YZNCACGBWCVAFY-AAEUAGOBSA-N 0 1 272.345 -0.323 10 0 CBAEMN COC[C@@]1(C(=O)N2CCn3ccnc3C2)CNCCO1 ZINC000710805570 656202630 /nfs/dbraw/zinc/20/26/30/656202630.db2.gz HGLKYNUTYQLYEV-CYBMUJFWSA-N 0 1 280.328 -0.770 10 0 CBAEMN COC[C@]1(C(=O)N[C@H]2CCC[C@@H](O)C2)CNCCO1 ZINC000710791880 656202984 /nfs/dbraw/zinc/20/29/84/656202984.db2.gz YVKOUZMFVXTWQB-LOWVWBTDSA-N 0 1 272.345 -0.589 10 0 CBAEMN C[C@H](C(N)=O)N(C)S(=O)(=O)c1ccccc1O ZINC000711092781 656206299 /nfs/dbraw/zinc/20/62/99/656206299.db2.gz BOGJZAUVYGKLCI-SSDOTTSWSA-N 0 1 258.299 -0.114 10 0 CBAEMN COCC1CC(NC(=O)[C@]2(COC)CNCCO2)C1 ZINC000713976800 656214880 /nfs/dbraw/zinc/21/48/80/656214880.db2.gz FVUINFSAWHSBNV-GCZXYKMCSA-N 0 1 272.345 -0.467 10 0 CBAEMN O=C(CCCCc1cn[nH]n1)N1CCOC[C@@H]1CO ZINC000912425034 657259920 /nfs/dbraw/zinc/25/99/20/657259920.db2.gz LMLFHONHZNJCNI-NSHDSACASA-N 0 1 268.317 -0.263 10 0 CBAEMN COC(=O)[C@@H](O)CNC(=O)[C@H](N)c1ccccc1 ZINC000083391469 178396826 /nfs/dbraw/zinc/39/68/26/178396826.db2.gz NRSSIJAKZFETAM-VHSXEESVSA-N 0 1 252.270 -0.664 10 0 CBAEMN NC(=O)[C@@H]1COCCN1C(=O)c1cc(C2CC2)[nH]n1 ZINC000091782029 180253922 /nfs/dbraw/zinc/25/39/22/180253922.db2.gz IRMKVBFBRSYBQX-JTQLQIEISA-N 0 1 264.285 -0.387 10 0 CBAEMN CC(C)c1cc(C(=O)N2CCOC[C@H]2C(N)=O)n[nH]1 ZINC000091785725 180255784 /nfs/dbraw/zinc/25/57/84/180255784.db2.gz OTSJKNLOXOWUTR-JTQLQIEISA-N 0 1 266.301 -0.141 10 0 CBAEMN C[C@@H](O)CN1CCN(CC(=O)N(C)C2CC2)C[C@@H]1C ZINC000105824531 186074756 /nfs/dbraw/zinc/07/47/56/186074756.db2.gz GLUQSRGWSQJORA-NWDGAFQWSA-N 0 1 269.389 -0.006 10 0 CBAEMN CC[C@@H]1CN(Cc2nc(N)nc(N)n2)CCN1CCOC ZINC000105836329 186075704 /nfs/dbraw/zinc/07/57/04/186075704.db2.gz XEZWQUJAKHIVKP-SNVBAGLBSA-N 0 1 295.391 -0.421 10 0 CBAEMN COCCN1CCN(CCN2C(=O)CCC2=O)C[C@@H]1C ZINC000105833622 186077158 /nfs/dbraw/zinc/07/71/58/186077158.db2.gz DUEKUAVYWXBGLM-LBPRGKRZSA-N 0 1 283.372 -0.212 10 0 CBAEMN O=C(CNc1nnnn1-c1ccccc1)N1CCNCC1 ZINC000037716335 351402263 /nfs/dbraw/zinc/40/22/63/351402263.db2.gz GWVQTOKFWLFKMD-UHFFFAOYSA-N 0 1 287.327 -0.494 10 0 CBAEMN CN(C)c1ncc(CN[C@@H]2CCCNC2=O)n1C ZINC000070144046 351636004 /nfs/dbraw/zinc/63/60/04/351636004.db2.gz QNCXPCMGTJOXAZ-SNVBAGLBSA-N 0 1 251.334 -0.146 10 0 CBAEMN CN1C(=O)CC[C@@H](Nc2ncnc3[nH]cnc32)C1=O ZINC000090031666 351736625 /nfs/dbraw/zinc/73/66/25/351736625.db2.gz SIGQFLIDCKXJHU-ZCFIWIBFSA-N 0 1 260.257 -0.088 10 0 CBAEMN COc1cc(NCC(=O)N2CCNCC2)ncn1 ZINC000090783582 351742829 /nfs/dbraw/zinc/74/28/29/351742829.db2.gz ZHHDQJWNPSOKFV-UHFFFAOYSA-N 0 1 251.290 -0.671 10 0 CBAEMN C[C@@H](O)CN1CCN(CC(=O)Nc2nncs2)C[C@@H]1C ZINC000105823995 351792185 /nfs/dbraw/zinc/79/21/85/351792185.db2.gz FLZIOVATTROXIH-VHSXEESVSA-N 0 1 299.400 -0.137 10 0 CBAEMN Cc1ccnc(S(=O)(=O)[N-][C@@H]2CCC[NH2+]C2)n1 ZINC000095069260 351766835 /nfs/dbraw/zinc/76/68/35/351766835.db2.gz XSXQOSBDZZPHPA-SECBINFHSA-N 0 1 256.331 -0.185 10 0 CBAEMN O=C([O-])[C@@H]1C[NH2+]CCN1S(=O)(=O)Cc1ccccn1 ZINC000095073817 351767702 /nfs/dbraw/zinc/76/77/02/351767702.db2.gz UVXQTCQDEFDADA-JTQLQIEISA-N 0 1 285.325 -0.730 10 0 CBAEMN C[C@@H]1CN2CCC[C@@H]2CN1C(=O)NCCS(C)(=O)=O ZINC000113613716 351814744 /nfs/dbraw/zinc/81/47/44/351814744.db2.gz MDTGVLSPWUYNLX-GHMZBOCLSA-N 0 1 289.401 -0.091 10 0 CBAEMN CCC[C@H](NC(=O)[C@H]1C[C@@H]1C(=O)OC)c1nn[nH]n1 ZINC000136718167 351920829 /nfs/dbraw/zinc/92/08/29/351920829.db2.gz DCLOGDWFOBKMEC-FXQIFTODSA-N 0 1 267.289 -0.034 10 0 CBAEMN C[C@H]1CN(C(=O)C(=O)N2CCNCC2)CCS1 ZINC000137300361 351921709 /nfs/dbraw/zinc/92/17/09/351921709.db2.gz QUDJCKNJPDBGKR-VIFPVBQESA-N 0 1 257.359 -0.618 10 0 CBAEMN Cc1nc([C@H]2CN(C(=O)C3CC(=O)C3)CCO2)n[nH]1 ZINC000137308468 351921841 /nfs/dbraw/zinc/92/18/41/351921841.db2.gz FDEBMPYHHWZJGN-SNVBAGLBSA-N 0 1 264.285 -0.008 10 0 CBAEMN O=C(NC[C@@H](O)CN1CCOCC1)c1ccc(F)cc1O ZINC000135571517 351916844 /nfs/dbraw/zinc/91/68/44/351916844.db2.gz YAFIOBZMSWYSAL-LLVKDONJSA-N 0 1 298.314 -0.046 10 0 CBAEMN COc1ncc(Cl)c(NCC(=O)N2CCNCC2)n1 ZINC000157830499 351958038 /nfs/dbraw/zinc/95/80/38/351958038.db2.gz GSYINKRFUXVIEH-UHFFFAOYSA-N 0 1 285.735 -0.018 10 0 CBAEMN C[C@@H]1CC[C@H](C(=O)NCC(=O)N2CCNCC2)O1 ZINC000158317126 351959162 /nfs/dbraw/zinc/95/91/62/351959162.db2.gz UMKWRXMURSNVJM-NXEZZACHSA-N 0 1 255.318 -0.898 10 0 CBAEMN CCC[C@H](C(=O)N[C@@H]1CCC(=O)NC1=O)N(C)C ZINC000161583828 351974993 /nfs/dbraw/zinc/97/49/93/351974993.db2.gz SNIRWPAFTDGRKV-RKDXNWHRSA-N 0 1 255.318 -0.362 10 0 CBAEMN Nc1ncn(-c2nc[nH]c(=O)c2Br)n1 ZINC000166195787 351986716 /nfs/dbraw/zinc/98/67/16/351986716.db2.gz RNJWMGIOTZGVMX-UHFFFAOYSA-N 0 1 257.051 -0.305 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H](C(=O)OC)c1ccccc1 ZINC000167953656 351990701 /nfs/dbraw/zinc/99/07/01/351990701.db2.gz SHHWHDBJGLTHLC-GHMZBOCLSA-N 0 1 266.297 -0.009 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(c2ccccn2)CC1 ZINC000167731402 351990811 /nfs/dbraw/zinc/99/08/11/351990811.db2.gz CJSMOEVSGVJFJJ-LLVKDONJSA-N 0 1 264.329 -0.296 10 0 CBAEMN O=C(CCc1nnn2c1CNCC2)N1CCOCC1 ZINC000169676469 351996074 /nfs/dbraw/zinc/99/60/74/351996074.db2.gz WKRXDHSVXNWYAD-UHFFFAOYSA-N 0 1 265.317 -0.827 10 0 CBAEMN O=C(CN1CC[C@H](N2CCOCC2)C1)N1CCOCC1 ZINC000173947904 352043292 /nfs/dbraw/zinc/04/32/92/352043292.db2.gz FDDHDWGCKZPOFS-ZDUSSCGKSA-N 0 1 283.372 -0.748 10 0 CBAEMN CCOCCNC(=O)CN1CC[N@@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000175960192 352061425 /nfs/dbraw/zinc/06/14/25/352061425.db2.gz MDEVPKRCULFXFI-CHWSQXEVSA-N 0 1 287.404 -0.474 10 0 CBAEMN CCOCCNC(=O)CN1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000175960192 352061426 /nfs/dbraw/zinc/06/14/26/352061426.db2.gz MDEVPKRCULFXFI-CHWSQXEVSA-N 0 1 287.404 -0.474 10 0 CBAEMN C[C@H](CS(C)(=O)=O)C(=O)N1CC[C@@H](N(C)C)C1 ZINC000176751104 352067893 /nfs/dbraw/zinc/06/78/93/352067893.db2.gz JVZXBVCDCGKTBM-NXEZZACHSA-N 0 1 262.375 -0.170 10 0 CBAEMN CN(C)CC(=O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000171878513 352018005 /nfs/dbraw/zinc/01/80/05/352018005.db2.gz SXIUKBSSUBTZBB-LLVKDONJSA-N 0 1 252.318 -0.328 10 0 CBAEMN O=C(CN1CCN2CCCC[C@H]2C1)N1CCNC(=O)C1 ZINC000172802745 352031404 /nfs/dbraw/zinc/03/14/04/352031404.db2.gz ZPSFHCQKWDLWLE-LBPRGKRZSA-N 0 1 280.372 -0.885 10 0 CBAEMN COCCCNC(=O)CN1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000173760115 352040390 /nfs/dbraw/zinc/04/03/90/352040390.db2.gz NRVFTICSUFVROS-NSHDSACASA-N 0 1 297.359 -0.361 10 0 CBAEMN CCS(=O)(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000173737138 352041079 /nfs/dbraw/zinc/04/10/79/352041079.db2.gz MFQKTMUTBKGFHN-QMMMGPOBSA-N 0 1 260.319 -0.164 10 0 CBAEMN CCc1cc(C(=O)N2CC(NC(=O)COC)C2)n[nH]1 ZINC000185249795 352118562 /nfs/dbraw/zinc/11/85/62/352118562.db2.gz NEVCDDPCCRVOFH-UHFFFAOYSA-N 0 1 266.301 -0.441 10 0 CBAEMN COCC(=O)N(C)CC(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000179165667 352088756 /nfs/dbraw/zinc/08/87/56/352088756.db2.gz JJDMHUPTYJEWPW-GFCCVEGCSA-N 0 1 283.372 -0.212 10 0 CBAEMN COCC(=O)N(C)CC(=O)N1CCN2CCCC[C@@H]2C1 ZINC000179165667 352088758 /nfs/dbraw/zinc/08/87/58/352088758.db2.gz JJDMHUPTYJEWPW-GFCCVEGCSA-N 0 1 283.372 -0.212 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)Cc2ccn(C)n2)C[C@H]1C ZINC000183685987 352108875 /nfs/dbraw/zinc/10/88/75/352108875.db2.gz GUTNSUQKTOVMKV-VXGBXAGGSA-N 0 1 280.372 -0.124 10 0 CBAEMN O=c1[nH]c(CCN2C[C@@H](O)C[C@@H]2CO)nc2ccccc21 ZINC000184744897 352113340 /nfs/dbraw/zinc/11/33/40/352113340.db2.gz DECRBYVJLCCCRN-MNOVXSKESA-N 0 1 289.335 -0.107 10 0 CBAEMN CCCCOC[C@@H](O)CN1CC[C@H](NS(C)(=O)=O)C1 ZINC000195177637 352222335 /nfs/dbraw/zinc/22/23/35/352222335.db2.gz ZRAUHMACJAOHOO-RYUDHWBXSA-N 0 1 294.417 -0.213 10 0 CBAEMN COC(=O)c1ccc(NC[C@@H]2COCCN2)nn1 ZINC000234558297 352282728 /nfs/dbraw/zinc/28/27/28/352282728.db2.gz PUEGTVYOXNBNGH-MRVPVSSYSA-N 0 1 252.274 -0.337 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)N[C@H]2CCN(C)C2=O)C[C@@H]1C ZINC000248615186 352353995 /nfs/dbraw/zinc/35/39/95/352353995.db2.gz LUOIDGPQBRJRCI-SRVKXCTJSA-N 0 1 298.387 -0.686 10 0 CBAEMN C[C@H]1CN(CC(=O)N(C)C)C[C@H]1N1CCOCC1 ZINC000246308678 352331019 /nfs/dbraw/zinc/33/10/19/352331019.db2.gz CHYJWXFVEHHZNJ-NWDGAFQWSA-N 0 1 255.362 -0.273 10 0 CBAEMN C[C@H]1CN(CC(=O)N2CCNC2=O)C[C@H]1N1CCOCC1 ZINC000246397402 352332686 /nfs/dbraw/zinc/33/26/86/352332686.db2.gz JGGUOHSWDWOYIL-NWDGAFQWSA-N 0 1 296.371 -0.809 10 0 CBAEMN CC[C@@H]1CN([C@@H]2CCN(C)C2=O)CCN1C[C@H](C)O ZINC000247038286 352342362 /nfs/dbraw/zinc/34/23/62/352342362.db2.gz NWEPVLRUPPKASI-YNEHKIRRSA-N 0 1 269.389 -0.006 10 0 CBAEMN CC(C)(C)OC[C@H](O)CN1CC[C@@H](NS(C)(=O)=O)C1 ZINC000247104681 352342431 /nfs/dbraw/zinc/34/24/31/352342431.db2.gz MTVRNRAPLULADL-GHMZBOCLSA-N 0 1 294.417 -0.214 10 0 CBAEMN CC(C)[C@H](C(=O)[O-])[N@@H+](C)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000248240293 352350229 /nfs/dbraw/zinc/35/02/29/352350229.db2.gz ODFCXXYCDYQVJZ-IWSPIJDZSA-N 0 1 265.331 -0.815 10 0 CBAEMN C[C@H](C(=O)N1CCCCC1)N1C[C@@H](O)C[C@@H]1CO ZINC000249371592 352364483 /nfs/dbraw/zinc/36/44/83/352364483.db2.gz WUIKEHYFGHMMKM-UTUOFQBUSA-N 0 1 256.346 -0.185 10 0 CBAEMN CC(C)CN1CCO[C@@H](CNC(=O)C2([NH3+])CCOCC2)C1 ZINC000261649280 352392202 /nfs/dbraw/zinc/39/22/02/352392202.db2.gz AHVSURSJZOEBJE-ZDUSSCGKSA-N 0 1 299.415 -0.033 10 0 CBAEMN COCC[N@@H+]1CCN(C(=O)[C@H]([NH3+])C2CCOCC2)C[C@H]1C ZINC000261840058 352397866 /nfs/dbraw/zinc/39/78/66/352397866.db2.gz IPTJBWISIOPQEH-TZMCWYRMSA-N 0 1 299.415 -0.081 10 0 CBAEMN C[C@H](O)CN1CCN(Cc2noc(CN)n2)C[C@@H]1C ZINC000262177541 352409136 /nfs/dbraw/zinc/40/91/36/352409136.db2.gz IGPMORKQRMVOOL-UWVGGRQHSA-N 0 1 269.349 -0.585 10 0 CBAEMN COC[C@H](N)C(=O)NCCNC(=O)c1ccc(F)cc1 ZINC000262174575 352409437 /nfs/dbraw/zinc/40/94/37/352409437.db2.gz AZGHWVDQUGBXPI-NSHDSACASA-N 0 1 283.303 -0.355 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(=O)N1CCc2ccccc2C1 ZINC000262177360 352409456 /nfs/dbraw/zinc/40/94/56/352409456.db2.gz BEWLYBISNCPCDT-CYBMUJFWSA-N 0 1 291.351 -0.339 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@](C)(C(N)=O)c1ccccc1 ZINC000262196426 352410627 /nfs/dbraw/zinc/41/06/27/352410627.db2.gz MPMMBWLTQWXKSO-GXFFZTMASA-N 0 1 265.313 -0.523 10 0 CBAEMN COC[C@H](N)C(=O)NCCNC(=O)c1cccc(C)c1 ZINC000262259977 352412355 /nfs/dbraw/zinc/41/23/55/352412355.db2.gz JHROVBDAXTXDSG-LBPRGKRZSA-N 0 1 279.340 -0.185 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(c2nc(C)ns2)CC1 ZINC000262255650 352412742 /nfs/dbraw/zinc/41/27/42/352412742.db2.gz IYPADXOYDWSLJP-SECBINFHSA-N 0 1 285.373 -0.531 10 0 CBAEMN COC[C@@H](N)C(=O)NCCN1CCOCC1(C)C ZINC000262302990 352415742 /nfs/dbraw/zinc/41/57/42/352415742.db2.gz OCXICFUKPMHPDT-SNVBAGLBSA-N 0 1 259.350 -0.813 10 0 CBAEMN COC[C@H](N)C(=O)NCc1ccc(N(C)C)nc1 ZINC000262338791 352417621 /nfs/dbraw/zinc/41/76/21/352417621.db2.gz SLQBYKVTJPPTDK-JTQLQIEISA-N 0 1 252.318 -0.263 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1 ZINC000262366761 352418493 /nfs/dbraw/zinc/41/84/93/352418493.db2.gz WFOXDQLHVYZDBB-DTWKUNHWSA-N 0 1 257.334 -0.524 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NS(=O)(=O)CC)C1 ZINC000262458126 352422547 /nfs/dbraw/zinc/42/25/47/352422547.db2.gz IXGAWRFAOADVRG-UHFFFAOYSA-N 0 1 264.347 -0.137 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000262165438 352408024 /nfs/dbraw/zinc/40/80/24/352408024.db2.gz AIEMGLFLNCMACX-QWHCGFSZSA-N 0 1 296.371 -0.299 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NS(=O)(=O)NC(C)C)C1 ZINC000263491442 352442968 /nfs/dbraw/zinc/44/29/68/352442968.db2.gz OYCWIWYKMXSVMM-UHFFFAOYSA-N 0 1 293.389 -0.244 10 0 CBAEMN CCC[C@H](C)NC(=O)[C@H](C)N1CCC[C@@](O)(C(N)=O)C1 ZINC000312752881 352776230 /nfs/dbraw/zinc/77/62/30/352776230.db2.gz ZLTSOCZSGJHZME-MJVIPROJSA-N 0 1 285.388 -0.008 10 0 CBAEMN CCOC(=O)C[C@H](O)CN1C[C@@H](OC)C[C@H]1CO ZINC000310766298 352762069 /nfs/dbraw/zinc/76/20/69/352762069.db2.gz NVRRSJOVYNHPRP-DCAQKATOSA-N 0 1 261.318 -0.618 10 0 CBAEMN C[C@H](NS(=O)(=O)C[C@@H]1CNCCO1)[C@H]1CCCO1 ZINC000310910340 352763243 /nfs/dbraw/zinc/76/32/43/352763243.db2.gz DXGUYVGFIXUXBG-GARJFASQSA-N 0 1 278.374 -0.538 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)NCC[C@@H]1CCCO1 ZINC000311088834 352765776 /nfs/dbraw/zinc/76/57/76/352765776.db2.gz PEUGZQRELFFBQS-QWRGUYRKSA-N 0 1 278.374 -0.537 10 0 CBAEMN CN(C(=O)CN1CC[C@H]2OCCN[C@@H]2C1)C1CC1 ZINC000404000671 353804695 /nfs/dbraw/zinc/80/46/95/353804695.db2.gz MTVQFXRYYATVLA-VXGBXAGGSA-N 0 1 253.346 -0.330 10 0 CBAEMN CC(C)CNC(=O)CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000404025837 353804712 /nfs/dbraw/zinc/80/47/12/353804712.db2.gz VDOVOKMEEAPPLA-RYUDHWBXSA-N 0 1 255.362 -0.179 10 0 CBAEMN O=C(CN1CC[C@H]2OCCN[C@H]2C1)N1CCCC1 ZINC000403999885 353805090 /nfs/dbraw/zinc/80/50/90/353805090.db2.gz MPBSEKNJUVXTBB-NWDGAFQWSA-N 0 1 253.346 -0.329 10 0 CBAEMN O=C(Cn1cccn1)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404028078 353805145 /nfs/dbraw/zinc/80/51/45/353805145.db2.gz VXTLXAQRKWLXGX-GHMZBOCLSA-N 0 1 250.302 -0.528 10 0 CBAEMN Cc1cc(C(=O)N2CC[C@H]3OCCN[C@H]3C2)[nH]n1 ZINC000404038727 353805525 /nfs/dbraw/zinc/80/55/25/353805525.db2.gz ZONMSARHRBHHPU-WDEREUQCSA-N 0 1 250.302 -0.079 10 0 CBAEMN COCCCNC(=O)[C@H](C)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404074219 353805544 /nfs/dbraw/zinc/80/55/44/353805544.db2.gz QEPPJIADVXLYBX-XQQFMLRXSA-N 0 1 285.388 -0.410 10 0 CBAEMN COC(=O)c1ccc(N2CC[C@H]3OCCN[C@H]3C2)nn1 ZINC000404071385 353805559 /nfs/dbraw/zinc/80/55/59/353805559.db2.gz CTTXLZFVVIYBOC-WDEREUQCSA-N 0 1 278.312 -0.170 10 0 CBAEMN COCCCNC(=O)[C@H](C)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404074223 353805600 /nfs/dbraw/zinc/80/56/00/353805600.db2.gz QEPPJIADVXLYBX-YNEHKIRRSA-N 0 1 285.388 -0.410 10 0 CBAEMN Cc1cc(C(=O)N2CC[C@@H]3OCCN[C@H]3C2)[nH]n1 ZINC000404038723 353805712 /nfs/dbraw/zinc/80/57/12/353805712.db2.gz ZONMSARHRBHHPU-QWRGUYRKSA-N 0 1 250.302 -0.079 10 0 CBAEMN COC(=O)c1ccc(N2CC[C@@H]3OCCN[C@@H]3C2)nn1 ZINC000404071370 353805965 /nfs/dbraw/zinc/80/59/65/353805965.db2.gz CTTXLZFVVIYBOC-MNOVXSKESA-N 0 1 278.312 -0.170 10 0 CBAEMN CCCNS(=O)(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404204357 353806319 /nfs/dbraw/zinc/80/63/19/353806319.db2.gz RQECVQLCYGAVIB-VHSXEESVSA-N 0 1 263.363 -0.707 10 0 CBAEMN COCCCNC(=O)CN1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404231497 353806361 /nfs/dbraw/zinc/80/63/61/353806361.db2.gz QLMZHBYVTLPDHU-NEPJUHHUSA-N 0 1 271.361 -0.798 10 0 CBAEMN O=S(=O)(N1CCCCC1)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404218161 353806426 /nfs/dbraw/zinc/80/64/26/353806426.db2.gz ZJIGEXXLKKAULI-VXGBXAGGSA-N 0 1 289.401 -0.220 10 0 CBAEMN O=C(CCn1cccn1)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404227901 353806681 /nfs/dbraw/zinc/80/66/81/353806681.db2.gz OKQFYUXRSYHSGF-RYUDHWBXSA-N 0 1 264.329 -0.138 10 0 CBAEMN O=S(=O)(c1ccccc1)N1CCNC[C@@H]1c1nn[nH]n1 ZINC000616640012 356104602 /nfs/dbraw/zinc/10/46/02/356104602.db2.gz UPJXAWLXONKGSY-SNVBAGLBSA-N 0 1 294.340 -0.465 10 0 CBAEMN CC(C)(C)OC(=O)NC[C@H]1CNCCN1C(N)=O ZINC000616640107 356104899 /nfs/dbraw/zinc/10/48/99/356104899.db2.gz WDKZALVXSFWGHX-MRVPVSSYSA-N 0 1 258.322 -0.136 10 0 CBAEMN NS(=O)(=O)N1CCN[C@@H](c2cccc3ccnnc32)C1 ZINC000616655161 356106434 /nfs/dbraw/zinc/10/64/34/356106434.db2.gz WAUNOBBODYXZKD-LLVKDONJSA-N 0 1 293.352 -0.220 10 0 CBAEMN NS(=O)(=O)N1c2ccccc2CC[C@@H]1c1nn[nH]n1 ZINC000616596371 356101252 /nfs/dbraw/zinc/10/12/52/356101252.db2.gz XMJHMPNSXDPCGF-SECBINFHSA-N 0 1 280.313 -0.103 10 0 CBAEMN NS(=O)(=O)N1CCNC[C@H]1c1ccccc1F ZINC000616600271 356101874 /nfs/dbraw/zinc/10/18/74/356101874.db2.gz CXMNANCSIYTUBT-JTQLQIEISA-N 0 1 259.306 -0.025 10 0 CBAEMN NS(=O)(=O)N1CCN[C@@H](c2cnnc3ccccc32)C1 ZINC000616604155 356102192 /nfs/dbraw/zinc/10/21/92/356102192.db2.gz VLDNPYKPLBHLRB-GFCCVEGCSA-N 0 1 293.352 -0.220 10 0 CBAEMN CN1CC[C@H]2OCCN(C(=O)C3(O)CCOCC3)[C@@H]2C1 ZINC000329191189 283154190 /nfs/dbraw/zinc/15/41/90/283154190.db2.gz QKKVUMUTBFPWBQ-VXGBXAGGSA-N 0 1 284.356 -0.541 10 0 CBAEMN CO[C@@H]1CN(C(=O)[C@@H]2CCc3[nH]nnc3C2)C[C@H]1OC ZINC000329119457 202197185 /nfs/dbraw/zinc/19/71/85/202197185.db2.gz JTPLWRVFOWXWCU-GGZOMVNGSA-N 0 1 280.328 -0.218 10 0 CBAEMN CO[C@@H]1CN(C(=O)[C@@H]2CCc3nn[nH]c3C2)C[C@H]1OC ZINC000329119457 202197189 /nfs/dbraw/zinc/19/71/89/202197189.db2.gz JTPLWRVFOWXWCU-GGZOMVNGSA-N 0 1 280.328 -0.218 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)NC[C@@H]1CCCC[C@@H]1O ZINC000631923532 356922802 /nfs/dbraw/zinc/92/28/02/356922802.db2.gz VLUGWTOVOIYYAY-SRVKXCTJSA-N 0 1 292.401 -0.555 10 0 CBAEMN CC(C)(C)[C@@H](O)CNS(=O)(=O)C[C@@H]1CNCCO1 ZINC000631921799 356923114 /nfs/dbraw/zinc/92/31/14/356923114.db2.gz KGAUIRWFMFUWPS-UWVGGRQHSA-N 0 1 280.390 -0.699 10 0 CBAEMN C[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1nncn1C ZINC000631963548 356935637 /nfs/dbraw/zinc/93/56/37/356935637.db2.gz FTJPCEIDTQPGBT-ZJUUUORDSA-N 0 1 285.373 -0.328 10 0 CBAEMN C[C@@H](O)C1CCN(C(=O)[C@@]2(C)CNCCO2)CC1 ZINC000637974924 357393459 /nfs/dbraw/zinc/39/34/59/357393459.db2.gz CARFFOBRCOAMIE-ZWNOBZJWSA-N 0 1 256.346 -0.016 10 0 CBAEMN C[C@@]1(C(=O)N2CC[C@@H](N3CCOCC3)C2)CNCCO1 ZINC000638073632 357410929 /nfs/dbraw/zinc/41/09/29/357410929.db2.gz FQCITEJYCXARNU-OCCSQVGLSA-N 0 1 283.372 -0.702 10 0 CBAEMN CC(=O)N[C@@H](C(=O)N1CC[C@H]2OCCN[C@H]2C1)C(C)C ZINC000638227079 357437011 /nfs/dbraw/zinc/43/70/11/357437011.db2.gz MZJLYXMAUDXPGJ-YNEHKIRRSA-N 0 1 283.372 -0.264 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCN(C2CCC2)C1=O ZINC000638800016 357531813 /nfs/dbraw/zinc/53/18/13/357531813.db2.gz RSUSAWDVJFNCNO-NXEZZACHSA-N 0 1 255.318 -0.770 10 0 CBAEMN C[C@@H]1C[N@@H+](C2CCN(Cc3nc(=O)n(C)[n-]3)CC2)CCO1 ZINC000329291005 202268764 /nfs/dbraw/zinc/26/87/64/202268764.db2.gz QPQLYTZEXBLYOZ-LLVKDONJSA-N 0 1 295.387 -0.207 10 0 CBAEMN C[C@@H]1C[N@H+](C2CCN(Cc3nc(=O)n(C)[n-]3)CC2)CCO1 ZINC000329291005 202268767 /nfs/dbraw/zinc/26/87/67/202268767.db2.gz QPQLYTZEXBLYOZ-LLVKDONJSA-N 0 1 295.387 -0.207 10 0 CBAEMN CC(=O)N1CCC(N2CCN3C(=O)NC[C@H]3C2)CC1 ZINC000085436141 372773735 /nfs/dbraw/zinc/77/37/35/372773735.db2.gz NKMJAIRRQMFUEQ-LBPRGKRZSA-N 0 1 266.345 -0.293 10 0 CBAEMN Cc1cc(NC(=O)CC[N@H+]2C[C@H](O)C[C@@H]2CO)no1 ZINC000179174506 372843135 /nfs/dbraw/zinc/84/31/35/372843135.db2.gz RPYJTGJMUSREEZ-NXEZZACHSA-N 0 1 269.301 -0.261 10 0 CBAEMN CN1CCO[C@H]2CN(c3ncnc4n[nH]cc43)C[C@@H]21 ZINC000301671641 372964397 /nfs/dbraw/zinc/96/43/97/372964397.db2.gz QPFKPDROTCTEMY-UWVGGRQHSA-N 0 1 260.301 -0.128 10 0 CBAEMN CO[C@]1(C(=O)N2CCC[C@@H](c3nn[nH]n3)C2)CCOC1 ZINC000530453963 374081016 /nfs/dbraw/zinc/08/10/16/374081016.db2.gz HARQKTJZRXBLJU-BXKDBHETSA-N 0 1 281.316 -0.289 10 0 CBAEMN CCCS(=O)(=O)N1CC[C@@](O)(c2c[nH]nn2)C1 ZINC000583616305 374363076 /nfs/dbraw/zinc/36/30/76/374363076.db2.gz FAXOJZSCQMGISC-VIFPVBQESA-N 0 1 260.319 -0.562 10 0 CBAEMN CC(=O)N[C@H](C(=O)N1CC[C@@H]2OCCN[C@@H]2C1)C(C)C ZINC000584470870 374374897 /nfs/dbraw/zinc/37/48/97/374374897.db2.gz MZJLYXMAUDXPGJ-AGIUHOORSA-N 0 1 283.372 -0.264 10 0 CBAEMN O=C(CN1CC[C@](O)(c2c[nH]nn2)C1)N1CCCCC1 ZINC000583618461 374363456 /nfs/dbraw/zinc/36/34/56/374363456.db2.gz YZXDJVGMLGVISR-CYBMUJFWSA-N 0 1 279.344 -0.290 10 0 CBAEMN CC(=O)N[C@H](C(=O)N1CC[C@H]2OCCN[C@@H]2C1)C(C)C ZINC000584470872 374375230 /nfs/dbraw/zinc/37/52/30/374375230.db2.gz MZJLYXMAUDXPGJ-UPJWGTAASA-N 0 1 283.372 -0.264 10 0 CBAEMN COC[C@@]1(C(=O)[O-])CCC[N@@H+]1CC(=O)NC1CC1 ZINC000643880146 374456135 /nfs/dbraw/zinc/45/61/35/374456135.db2.gz IDYZXCYHIVZHOJ-GFCCVEGCSA-N 0 1 256.302 -0.169 10 0 CBAEMN COC[C@@]1(C(=O)[O-])CCC[N@H+]1CC(=O)NC1CC1 ZINC000643880146 374456138 /nfs/dbraw/zinc/45/61/38/374456138.db2.gz IDYZXCYHIVZHOJ-GFCCVEGCSA-N 0 1 256.302 -0.169 10 0 CBAEMN CN1CCN(c2ccc(C(=O)NCCO)cn2)CC1 ZINC000034627224 134778305 /nfs/dbraw/zinc/77/83/05/134778305.db2.gz NCHQJWGRHFMSCO-UHFFFAOYSA-N 0 1 264.329 -0.445 10 0 CBAEMN C[C@@H](NS(C)(=O)=O)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000250207064 287044551 /nfs/dbraw/zinc/04/45/51/287044551.db2.gz RRQZPAPVLFRBGM-MNOVXSKESA-N 0 1 289.401 -0.379 10 0 CBAEMN CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@@H](C)O ZINC000005481923 170103908 /nfs/dbraw/zinc/10/39/08/170103908.db2.gz SFVVQRJOGUKCEG-CQROYNQRSA-N 0 1 299.367 -0.327 10 0 biogenic,in-vitro CBAEMN C[C@@H](NC(=O)NCCC[NH+]1CCOCC1)C(=O)[O-] ZINC000006176109 170180755 /nfs/dbraw/zinc/18/07/55/170180755.db2.gz SLWKSWUNBNMHTP-SECBINFHSA-N 0 1 259.306 -0.519 10 0 CBAEMN C[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1 ZINC000006857569 170250253 /nfs/dbraw/zinc/25/02/53/170250253.db2.gz JUQMLSGOTNKJKI-YTWAJWBKSA-N 0 1 268.313 -0.361 10 0 CBAEMN COc1ccc(CNCC(=O)NC(N)=O)cc1OC ZINC000035135166 172002274 /nfs/dbraw/zinc/00/22/74/172002274.db2.gz HQAXBHARHYYRHK-UHFFFAOYSA-N 0 1 267.285 -0.012 10 0 CBAEMN COCCCNC(=O)[C@H](C)NCC(=O)NC(C)C ZINC000035207163 172052109 /nfs/dbraw/zinc/05/21/09/172052109.db2.gz CDEXHQAMJALREL-JTQLQIEISA-N 0 1 259.350 -0.358 10 0 CBAEMN NC(=O)CCS(=O)(=O)CC[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000035298813 172113819 /nfs/dbraw/zinc/11/38/19/172113819.db2.gz HFBSISGOAGWOPD-VIFPVBQESA-N 0 1 292.357 -0.784 10 0 CBAEMN CCN(C(=O)C[NH2+][C@@H](C)C(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000035387625 172169655 /nfs/dbraw/zinc/16/96/55/172169655.db2.gz JGZQNUQPFWSKFG-IUCAKERBSA-N 0 1 292.357 -0.915 10 0 CBAEMN Cn1cc([N-]S(=O)(=O)c2ccc[nH+]c2NN)cn1 ZINC000035738181 172392097 /nfs/dbraw/zinc/39/20/97/172392097.db2.gz TWAXGEPDJQMZMZ-UHFFFAOYSA-N 0 1 268.302 -0.099 10 0 CBAEMN CO[C@H]1C[NH2+]C[C@@H]1[N-]S(=O)(=O)c1sc(=O)[nH]c1C ZINC000036265057 172559595 /nfs/dbraw/zinc/55/95/95/172559595.db2.gz GTEXKVCEBFPPAE-BQBZGAKWSA-N 0 1 293.370 -0.990 10 0 CBAEMN NC(=O)[C@@]1(O)CCCN(C(=O)c2ccc(F)cc2O)C1 ZINC000285534199 196318265 /nfs/dbraw/zinc/31/82/65/196318265.db2.gz NUHMGEVKEHGJFH-CYBMUJFWSA-N 0 1 282.271 -0.016 10 0 CBAEMN C[C@@H](NCC(=O)N(C)C)C(=O)NCc1ccco1 ZINC000037207849 173029374 /nfs/dbraw/zinc/02/93/74/173029374.db2.gz KNBKFFQCXIXZSK-SECBINFHSA-N 0 1 253.302 -0.038 10 0 CBAEMN CCC[N@@H+](CCS(=O)(=O)CCC(N)=O)CC(=O)[O-] ZINC000038021584 174000811 /nfs/dbraw/zinc/00/08/11/174000811.db2.gz ZIFDZEWFYCGMMB-UHFFFAOYSA-N 0 1 280.346 -0.927 10 0 CBAEMN CC[N@@H+](CCC(=O)[O-])CC(=O)N1CCN(C)CC1 ZINC000038024823 174008123 /nfs/dbraw/zinc/00/81/23/174008123.db2.gz WDHYOLQFNGAHPA-UHFFFAOYSA-N 0 1 257.334 -0.443 10 0 CBAEMN CN(CC(=O)N(C)C1=CCCC1)CC(=O)N1CCNCC1 ZINC000038031407 174026031 /nfs/dbraw/zinc/02/60/31/174026031.db2.gz FANFQQVTKHUZTP-UHFFFAOYSA-N 0 1 294.399 -0.124 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1ccc(C(N)=O)cn1 ZINC000038031656 174027146 /nfs/dbraw/zinc/02/71/46/174027146.db2.gz NFDLDUDOYWKPGV-UHFFFAOYSA-N 0 1 277.328 -0.952 10 0 CBAEMN CS(=O)(=O)CCCN[C@H]1CCS(=O)(=O)C1 ZINC000038047806 174059006 /nfs/dbraw/zinc/05/90/06/174059006.db2.gz RBBWGOVDWSSTBZ-QMMMGPOBSA-N 0 1 255.361 -0.802 10 0 CBAEMN CC(C)CNC(=O)CNCCCS(C)(=O)=O ZINC000038048259 174059028 /nfs/dbraw/zinc/05/90/28/174059028.db2.gz JKWGWTNHFOUMNL-UHFFFAOYSA-N 0 1 250.364 -0.217 10 0 CBAEMN CC(C)N1C(=O)C[C@@H](NC[C@@H]2COCCO2)C1=O ZINC000038061274 174072717 /nfs/dbraw/zinc/07/27/17/174072717.db2.gz OZBXQDXHGHUPML-NXEZZACHSA-N 0 1 256.302 -0.473 10 0 CBAEMN CS(=O)(=O)CC[C@H](N)C(=O)NCC[C@@H]1CCCO1 ZINC000038096991 174110872 /nfs/dbraw/zinc/11/08/72/174110872.db2.gz HFYBKWJSRPDHGH-UWVGGRQHSA-N 0 1 278.374 -0.566 10 0 CBAEMN NC(=O)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000040471113 174279514 /nfs/dbraw/zinc/27/95/14/174279514.db2.gz OMSMPWHEGLNQOD-NXEZZACHSA-N 0 1 279.296 -0.999 10 0 endogenous,in-man CBAEMN O=C(CN1CCO[C@H]2CCC[C@@H]21)N1CCNCC1 ZINC000044420451 175173667 /nfs/dbraw/zinc/17/36/67/175173667.db2.gz QYJIUGFEJMBHEW-RYUDHWBXSA-N 0 1 253.346 -0.329 10 0 CBAEMN C[N@H+]1CCCC[C@H]1CNS(=O)(=O)CCC(=O)[O-] ZINC000044564092 175207802 /nfs/dbraw/zinc/20/78/02/175207802.db2.gz LXIHGHRXLLCALW-VIFPVBQESA-N 0 1 264.347 -0.135 10 0 CBAEMN CN(C[C@H]1CC[N@@H+](C)C1)C(=O)NC(=O)/C=C/C(=O)[O-] ZINC000071191080 176067463 /nfs/dbraw/zinc/06/74/63/176067463.db2.gz AAYYCPYECIEHJB-NWALNABHSA-N 0 1 269.301 -0.253 10 0 CBAEMN CNC(=O)NC(=O)[C@H](C)Sc1nnc(CN)n1C ZINC000071373704 176138872 /nfs/dbraw/zinc/13/88/72/176138872.db2.gz PJMVOGDVISXLQP-YFKPBYRVSA-N 0 1 272.334 -0.790 10 0 CBAEMN Cn1c(CN)nnc1S[C@H]1CC(=O)N(C2CC2)C1=O ZINC000071374129 176139149 /nfs/dbraw/zinc/13/91/49/176139149.db2.gz LNPKUSCUJJJAOK-ZETCQYMHSA-N 0 1 281.341 -0.344 10 0 CBAEMN CCn1c(CN)nnc1SC[C@H]1CNC(=O)O1 ZINC000071374674 176139700 /nfs/dbraw/zinc/13/97/00/176139700.db2.gz KNGAXOHQOODCCL-ZCFIWIBFSA-N 0 1 257.319 -0.043 10 0 CBAEMN O=C(C[C@H]1COCCN1)N1CC[C@@H](N2CCOCC2)C1 ZINC000130483294 544457938 /nfs/dbraw/zinc/45/79/38/544457938.db2.gz MATAKXUNSIKZCL-QWHCGFSZSA-N 0 1 283.372 -0.702 10 0 CBAEMN C[C@@H]1CN2CCCC[C@@H]2CN1C(=O)Cn1cnc(N)n1 ZINC000094446656 544443693 /nfs/dbraw/zinc/44/36/93/544443693.db2.gz XBYIDRPJSXDATI-GHMZBOCLSA-N 0 1 278.360 -0.055 10 0 CBAEMN C[C@H]1CN2CCCC[C@@H]2CN1C(=O)Cn1cnc(N)n1 ZINC000094446657 544443778 /nfs/dbraw/zinc/44/37/78/544443778.db2.gz XBYIDRPJSXDATI-WDEREUQCSA-N 0 1 278.360 -0.055 10 0 CBAEMN O=C(CNc1ncncc1Cl)N1CCNCC1 ZINC000097848081 544445057 /nfs/dbraw/zinc/44/50/57/544445057.db2.gz WCKDVZRYNXROEE-UHFFFAOYSA-N 0 1 255.709 -0.026 10 0 CBAEMN CNS(=O)(=O)c1ccc(NC(=O)[C@@H](N)COC)cc1 ZINC000167804954 544478378 /nfs/dbraw/zinc/47/83/78/544478378.db2.gz HBZAXGKHIPHXHV-JTQLQIEISA-N 0 1 287.341 -0.493 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)N1CCN(C)CC1)C(C)C ZINC000183641314 544482844 /nfs/dbraw/zinc/48/28/44/544482844.db2.gz ORWHBXJODOQKON-GFCCVEGCSA-N 0 1 270.377 -0.879 10 0 CBAEMN N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCNC1=O ZINC000050397745 419453571 /nfs/dbraw/zinc/45/35/71/419453571.db2.gz UAKFRSMTPWMBAZ-VXGBXAGGSA-N 0 1 261.325 -0.049 10 0 CBAEMN CCCNC(=O)NC(=O)CN[C@@H](C(=O)NC)C(C)C ZINC000183638458 419512579 /nfs/dbraw/zinc/51/25/79/419512579.db2.gz FSDFVELGSPOPIX-SNVBAGLBSA-N 0 1 272.349 -0.418 10 0 CBAEMN O=C(CN1CCN2CCCC[C@@H]2C1)N1CCNC1=O ZINC000252649075 419596206 /nfs/dbraw/zinc/59/62/06/419596206.db2.gz OGIIVRQXNFHPEE-LLVKDONJSA-N 0 1 266.345 -0.292 10 0 CBAEMN CO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@H]1CO[C@@H](C2CC2)C1 ZINC000668508840 544705323 /nfs/dbraw/zinc/70/53/23/544705323.db2.gz XARSVMPGRAIVTC-WRWGMCAJSA-N 0 1 275.370 -0.045 10 0 CBAEMN C[C@H](O)C1CCN(S(=O)(=O)C[C@H]2CNCCO2)CC1 ZINC000388350668 420205014 /nfs/dbraw/zinc/20/50/14/420205014.db2.gz LUHAEAJFIOYTMP-CMPLNLGQSA-N 0 1 292.401 -0.603 10 0 CBAEMN C[C@@H](O)C1CCN(S(=O)(=O)C[C@H]2CNCCO2)CC1 ZINC000388350671 420205372 /nfs/dbraw/zinc/20/53/72/420205372.db2.gz LUHAEAJFIOYTMP-ZYHUDNBSSA-N 0 1 292.401 -0.603 10 0 CBAEMN CC1(C)[C@@H]2OCCC[C@@H]2[C@@]1(N)C(=O)N[C@H]1CCCNC1=O ZINC000253197066 276161615 /nfs/dbraw/zinc/16/16/15/276161615.db2.gz AAXFPKJUDVXKEU-KIGUWFBYSA-N 0 1 295.383 -0.086 10 0 CBAEMN CCCN(CCC)C(=O)CN1CCC[C@@](O)(C(N)=O)C1 ZINC000312365674 276252242 /nfs/dbraw/zinc/25/22/42/276252242.db2.gz ZXNGPWVCOKZQKO-AWEZNQCLSA-N 0 1 285.388 -0.053 10 0 CBAEMN CS(=O)(=O)c1cnn(-c2c[nH+]c(N)cc2C(=O)[O-])c1 ZINC000725242181 545083023 /nfs/dbraw/zinc/08/30/23/545083023.db2.gz KVDWQIKEANXTNW-UHFFFAOYSA-N 0 1 282.281 -0.049 10 0 CBAEMN COCCNC(=O)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000248619661 277228332 /nfs/dbraw/zinc/22/83/32/277228332.db2.gz MRXOHASUJJHOAA-MNOVXSKESA-N 0 1 259.350 -0.271 10 0 CBAEMN COC[C@H](N)C(=O)N1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000262330242 277594503 /nfs/dbraw/zinc/59/45/03/277594503.db2.gz RPSDSFRSFWYWMQ-KGYLQXTDSA-N 0 1 295.383 -0.038 10 0 CBAEMN CCO[C@@H]1C[C@](N)(C(=O)N[C@H]2CCCNC2=O)C1(C)C ZINC000253369090 279887839 /nfs/dbraw/zinc/88/78/39/279887839.db2.gz ZOKSTGOUWRTYJJ-RBZYPMLTSA-N 0 1 283.372 -0.086 10 0 CBAEMN CC[C@@H](O)CN1CCN(CC(=O)NC[C@H]2CCCO2)CC1 ZINC000174074215 280207394 /nfs/dbraw/zinc/20/73/94/280207394.db2.gz FYRBCCNGHNZVLS-ZIAGYGMSSA-N 0 1 299.415 -0.330 10 0 CBAEMN C[C@H](O)CN1CCN([C@@H]2CCN(C)C2=O)C[C@H]1C ZINC000246967238 290117457 /nfs/dbraw/zinc/11/74/57/290117457.db2.gz KCOQOTRVZFNYJJ-GRYCIOLGSA-N 0 1 255.362 -0.396 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCOC[C@H]1c1c(C)nn(C)c1C ZINC000262318451 292817705 /nfs/dbraw/zinc/81/77/05/292817705.db2.gz QADCMOUYZPWYRG-NEPJUHHUSA-N 0 1 296.371 -0.089 10 0 CBAEMN COC[C@H](N)C(=O)N1CCOC[C@H]1c1c(C)n[nH]c1C ZINC000262216204 293117374 /nfs/dbraw/zinc/11/73/74/293117374.db2.gz FGTVMKNKBGXGMD-QWRGUYRKSA-N 0 1 282.344 -0.100 10 0 CBAEMN CCN1C[C@H](C(=O)N2CC[C@@H]3OCCN[C@H]3C2)CC1=O ZINC000575923975 335131735 /nfs/dbraw/zinc/13/17/35/335131735.db2.gz ZJRRVILSNTVSFV-WOPDTQHZSA-N 0 1 281.356 -0.556 10 0 CBAEMN CCOCCNC(=O)CN1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000252659298 334384230 /nfs/dbraw/zinc/38/42/30/334384230.db2.gz MDEVPKRCULFXFI-STQMWFEESA-N 0 1 287.404 -0.474 10 0 CBAEMN CCOCCNC(=O)CN1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000252659296 334384272 /nfs/dbraw/zinc/38/42/72/334384272.db2.gz MDEVPKRCULFXFI-OLZOCXBDSA-N 0 1 287.404 -0.474 10 0 CBAEMN CCO[C@H](C[N@H+](C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000062752821 520514712 /nfs/dbraw/zinc/51/47/12/520514712.db2.gz YRVVVXHOWNWFEO-RKDXNWHRSA-N 0 1 265.331 -0.405 10 0 CBAEMN CCO[C@H](C[N@@H+](C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000062752821 520514718 /nfs/dbraw/zinc/51/47/18/520514718.db2.gz YRVVVXHOWNWFEO-RKDXNWHRSA-N 0 1 265.331 -0.405 10 0 CBAEMN CC(C)S(=O)(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061145605 519787169 /nfs/dbraw/zinc/78/71/69/519787169.db2.gz IRZIEHCVSYLVQY-UHFFFAOYSA-N 0 1 264.347 -0.183 10 0 CBAEMN CCC(C)(C)NC(=O)CNCCNS(C)(=O)=O ZINC000049281736 521316700 /nfs/dbraw/zinc/31/67/00/521316700.db2.gz XVOFAUQUBIBPDF-UHFFFAOYSA-N 0 1 265.379 -0.570 10 0 CBAEMN COCC[C@H](N)C(=O)Nc1ccc(S(C)(=O)=O)nc1 ZINC000052791895 521946789 /nfs/dbraw/zinc/94/67/89/521946789.db2.gz LXXANZMADUWTQE-VIFPVBQESA-N 0 1 287.341 -0.213 10 0 CBAEMN COCCCNC(=O)CN1CCCN[C@H](C)C1=O ZINC000063215335 523323588 /nfs/dbraw/zinc/32/35/88/523323588.db2.gz QZACMDCBMMJGJG-SNVBAGLBSA-N 0 1 257.334 -0.651 10 0 CBAEMN COCCN(C)C(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146010 523565390 /nfs/dbraw/zinc/56/53/90/523565390.db2.gz TZIZYOGSFLVEDS-UHFFFAOYSA-N 0 1 273.333 -0.223 10 0 CBAEMN Cc1[nH]ncc1CCCNC(=O)[C@H](C)NC(N)=O ZINC000050183333 525494217 /nfs/dbraw/zinc/49/42/17/525494217.db2.gz COHOYUOKIIBMMH-QMMMGPOBSA-N 0 1 253.306 -0.176 10 0 CBAEMN O=S1(=O)C[C@H](O)[C@@H](NCCN2CCCCC2)C1 ZINC000049575102 527314326 /nfs/dbraw/zinc/31/43/26/527314326.db2.gz JGXNHVBPLRLZNH-QWRGUYRKSA-N 0 1 262.375 -0.780 10 0 CBAEMN N[C@@H]1CS(=O)(=O)C[C@H]1N1CCN(C2CCCC2)CC1 ZINC000054493763 527376693 /nfs/dbraw/zinc/37/66/93/527376693.db2.gz IZHYNNVYIDYEIY-CHWSQXEVSA-N 0 1 287.429 -0.329 10 0 CBAEMN N[C@H]1CS(=O)(=O)C[C@H]1N1CCN(C2CCCC2)CC1 ZINC000054493759 527417911 /nfs/dbraw/zinc/41/79/11/527417911.db2.gz IZHYNNVYIDYEIY-QWHCGFSZSA-N 0 1 287.429 -0.329 10 0 CBAEMN CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027335 574414987 /nfs/dbraw/zinc/41/49/87/574414987.db2.gz QNBYCZTZNOVDMI-SFGNSQDASA-N 0 1 268.317 -0.105 10 0 endogenous,in-vitro CBAEMN CNC(=O)c1ccc(NC[C@@H]2COCCN2)nn1 ZINC000234347101 582129922 /nfs/dbraw/zinc/12/99/22/582129922.db2.gz TWNKAMJBZCCPBB-MRVPVSSYSA-N 0 1 251.290 -0.764 10 0 CBAEMN C1COC[C@]2(CN[C@]3(CN4CCC3CC4)OC2)N1 ZINC000757139743 582305080 /nfs/dbraw/zinc/30/50/80/582305080.db2.gz HEXNISRXSYOZQG-QWHCGFSZSA-N 0 1 253.346 -0.613 10 0 CBAEMN [NH3+][C@]1(c2noc(CCC(=O)[O-])n2)CN2CCC1CC2 ZINC000757181406 582305194 /nfs/dbraw/zinc/30/51/94/582305194.db2.gz BQBYKPUNIBRDHU-GFCCVEGCSA-N 0 1 266.301 -0.034 10 0 CBAEMN N[C@@H](CS(=O)(=O)N1CCOCC1)c1ccncc1 ZINC000757153391 582305232 /nfs/dbraw/zinc/30/52/32/582305232.db2.gz OYCAXTHDYBINNP-NSHDSACASA-N 0 1 271.342 -0.257 10 0 CBAEMN CN(CC(=O)N1CCC[C@H]1c1nn[nH]n1)C(=O)C1CC1 ZINC000900392135 584802272 /nfs/dbraw/zinc/80/22/72/584802272.db2.gz MOXJAMGRVXDVQK-VIFPVBQESA-N 0 1 278.316 -0.268 10 0 CBAEMN CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000900395255 584802507 /nfs/dbraw/zinc/80/25/07/584802507.db2.gz WKFBYCNHGJQJCY-RKDXNWHRSA-N 0 1 296.356 -0.215 10 0 CBAEMN C[NH+](C)[C@@H](CNC(=O)[C@@H]([NH3+])CC(N)=O)c1ccccc1 ZINC000040802818 656005265 /nfs/dbraw/zinc/00/52/65/656005265.db2.gz JKLVNNWDZDOGDE-RYUDHWBXSA-N 0 1 278.356 -0.392 10 0 CBAEMN C[NH+](C)[C@@H](CNC(=O)[C@H]([NH3+])CC(N)=O)c1cccs1 ZINC000040827291 656005720 /nfs/dbraw/zinc/00/57/20/656005720.db2.gz XWJMWLCWRDYKPK-BDAKNGLRSA-N 0 1 284.385 -0.330 10 0 CBAEMN COCC(=O)NC[C@H]1OC[C@@H](NCc2ccccc2)[C@@H]1O ZINC000077264123 656045569 /nfs/dbraw/zinc/04/55/69/656045569.db2.gz VYMLKEUKMUPCCX-NFAWXSAZSA-N 0 1 294.351 -0.333 10 0 CBAEMN CC[N@H+]1CCC[C@@H](NC(=O)N2CCOC[C@@H]2C(=O)[O-])C1 ZINC000088394258 656053225 /nfs/dbraw/zinc/05/32/25/656053225.db2.gz HUMOWZXHOQANPL-GHMZBOCLSA-N 0 1 285.344 -0.034 10 0 CBAEMN CNC(=O)NC(=O)[C@H](C)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000094996388 656061981 /nfs/dbraw/zinc/06/19/81/656061981.db2.gz ASAMNCVLXGVETG-CIUDSAMLSA-N 0 1 271.317 -0.429 10 0 CBAEMN CC[C@@H](O)CN1CCN(CC(=O)N2CCO[C@H](C)C2)CC1 ZINC000174095739 656085882 /nfs/dbraw/zinc/08/58/82/656085882.db2.gz XCVKGPAXTHSGTJ-ZIAGYGMSSA-N 0 1 299.415 -0.378 10 0 CBAEMN CC[C@@H](O)CN1CCN(CC(=O)N2CCO[C@@H](C)C2)CC1 ZINC000174095762 656085917 /nfs/dbraw/zinc/08/59/17/656085917.db2.gz XCVKGPAXTHSGTJ-UONOGXRCSA-N 0 1 299.415 -0.378 10 0 CBAEMN COCCCNC(=O)CN1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000227807204 656108938 /nfs/dbraw/zinc/10/89/38/656108938.db2.gz MNOHAQBYGTZCBJ-WDEREUQCSA-N 0 1 272.345 -0.120 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@@H]1CSCCS1 ZINC000229608686 656111027 /nfs/dbraw/zinc/11/10/27/656111027.db2.gz QVBUZOASSAGKEN-HTQZYQBOSA-N 0 1 250.389 -0.075 10 0 CBAEMN CC(C)[C@H](NC(=O)c1ccnc(CN)c1)C(N)=O ZINC000231719391 656112951 /nfs/dbraw/zinc/11/29/51/656112951.db2.gz BHGGVXGIGSLNBO-JTQLQIEISA-N 0 1 250.302 -0.220 10 0 CBAEMN O=C(C[C@@H]1COCCN1)NC[C@H](O)C(F)(F)F ZINC000236530490 656115309 /nfs/dbraw/zinc/11/53/09/656115309.db2.gz RWFYENBMPYVEDJ-RQJHMYQMSA-N 0 1 256.224 -0.596 10 0 CBAEMN COCCN1CCN(CN2C[C@@H](OC)CC2=O)C[C@H]1C ZINC000248939616 656120720 /nfs/dbraw/zinc/12/07/20/656120720.db2.gz CLQZAUWMIAUDAJ-OLZOCXBDSA-N 0 1 285.388 -0.156 10 0 CBAEMN CCCC(=O)N[C@H]1CCCN(C(=O)[C@H](N)COC)C1 ZINC000262308011 656130576 /nfs/dbraw/zinc/13/05/76/656130576.db2.gz OSBYEMKQAPUNCC-WDEREUQCSA-N 0 1 271.361 -0.133 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@H]1CCCN1c1cccnn1 ZINC000262304429 656130702 /nfs/dbraw/zinc/13/07/02/656130702.db2.gz OHZSOYZYXANLML-GHMZBOCLSA-N 0 1 279.344 -0.465 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@H](O)c1cc(OC)ccc1OC ZINC000262284344 656130890 /nfs/dbraw/zinc/13/08/90/656130890.db2.gz MCROPVCGWMPYCM-RYUDHWBXSA-N 0 1 298.339 -0.173 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@@H](O)c1ccccc1OC ZINC000262339878 656131304 /nfs/dbraw/zinc/13/13/04/656131304.db2.gz SRQAFGLOZYQELW-WDEREUQCSA-N 0 1 268.313 -0.182 10 0 CBAEMN COC(=O)c1ncsc1S(=O)(=O)N[C@@H](C)[C@H](C)O ZINC000344909906 656154316 /nfs/dbraw/zinc/15/43/16/656154316.db2.gz DJKINVHBKUPMLE-WDSKDSINSA-N 0 1 294.354 -0.023 10 0 CBAEMN Cc1cc(OCC(=O)N2CC[C@@H]3OCCN[C@@H]3C2)no1 ZINC000701390022 656179093 /nfs/dbraw/zinc/17/90/93/656179093.db2.gz HMMNMSAVCNDJEV-MNOVXSKESA-N 0 1 281.312 -0.049 10 0 CBAEMN CN(CCS(C)(=O)=O)C(=O)[C@H]1C[C@H](F)CN1 ZINC000707465955 656190023 /nfs/dbraw/zinc/19/00/23/656190023.db2.gz XPUQLXSIJSBDHP-JGVFFNPUSA-N 0 1 252.311 -0.811 10 0 CBAEMN COC[C@]1(C(=O)NC[C@@H](O)C(F)(F)F)CNCCO1 ZINC000710749109 656200878 /nfs/dbraw/zinc/20/08/78/656200878.db2.gz WVGLEKTYDQYTJQ-APPZFPTMSA-N 0 1 286.250 -0.969 10 0 CBAEMN Nc1c[nH+]c(N[C@@H]2CCS(=O)(=O)C2)c(C(=O)[O-])c1 ZINC000082576430 178117223 /nfs/dbraw/zinc/11/72/23/178117223.db2.gz PXPCNIKSYOCVSZ-SSDOTTSWSA-N 0 1 271.298 -0.039 10 0 CBAEMN Nc1c[nH+]c(N[C@H]2CCS(=O)(=O)C2)c(C(=O)[O-])c1 ZINC000082576432 178117350 /nfs/dbraw/zinc/11/73/50/178117350.db2.gz PXPCNIKSYOCVSZ-ZETCQYMHSA-N 0 1 271.298 -0.039 10 0 CBAEMN CC(C)[C@@H]1OCC[C@@H]1CNC(=O)CNC(=O)CN ZINC000125139753 187172061 /nfs/dbraw/zinc/17/20/61/187172061.db2.gz JYUODUUJHHFYCP-SKDRFNHKSA-N 0 1 257.334 -0.761 10 0 CBAEMN C[C@H]1CNCCN1C(=O)CN(C)c1ncnc2nc[nH]c21 ZINC000125404706 187183437 /nfs/dbraw/zinc/18/34/37/187183437.db2.gz RNBIIQNQYVMABB-VIFPVBQESA-N 0 1 289.343 -0.391 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@H](O)c1cccc(OC)c1 ZINC000262202336 536660564 /nfs/dbraw/zinc/66/05/64/536660564.db2.gz DEVXABSMQRBBQE-NEPJUHHUSA-N 0 1 268.313 -0.182 10 0 CBAEMN O=C1C[C@@H](N[C@H]2CCC(=O)NC2)C(=O)N1C1CC1 ZINC000104329549 185971071 /nfs/dbraw/zinc/97/10/71/185971071.db2.gz AOURXMIJPRHYMW-IONNQARKSA-N 0 1 251.286 -0.856 10 0 CBAEMN CS(=O)(=O)CC[C@H](N)C(=O)NCCc1cscn1 ZINC000104441302 186002771 /nfs/dbraw/zinc/00/27/71/186002771.db2.gz CUOYOCMLUIEWMB-VIFPVBQESA-N 0 1 291.398 -0.436 10 0 CBAEMN CS(=O)(=O)CC[C@@H](N)C(=O)NCCc1cscn1 ZINC000104441305 186002985 /nfs/dbraw/zinc/00/29/85/186002985.db2.gz CUOYOCMLUIEWMB-SECBINFHSA-N 0 1 291.398 -0.436 10 0 CBAEMN CCCNC(=O)CN(C)C(=O)CN(C)CC1CC(O)C1 ZINC000091490672 180170127 /nfs/dbraw/zinc/17/01/27/180170127.db2.gz FJLGRTDRVQWJSU-UHFFFAOYSA-N 0 1 285.388 -0.326 10 0 CBAEMN CS(=O)(=O)NCCN1CCC[C@H](Cn2cncn2)C1 ZINC000107304747 186169577 /nfs/dbraw/zinc/16/95/77/186169577.db2.gz ITVWBOHWSNHAQM-NSHDSACASA-N 0 1 287.389 -0.461 10 0 CBAEMN Cc1ccc2nc([C@H](O)[C@@H](O)[C@@H](O)CO)[nH]c2c1 ZINC000017148362 351346235 /nfs/dbraw/zinc/34/62/35/351346235.db2.gz QYMKMZDWSYJGFV-GARJFASQSA-N 0 1 252.270 -0.381 10 0 CBAEMN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(=S)[nH]c1=O ZINC000043771788 351442606 /nfs/dbraw/zinc/44/26/06/351442606.db2.gz ULOHFWAMMYYSMU-JXOAFFINSA-N 0 1 292.288 -0.277 10 0 CBAEMN C[C@@H](N[C@@H](CO)c1ccccc1)C(=O)NC(N)=O ZINC000063002730 351578000 /nfs/dbraw/zinc/57/80/00/351578000.db2.gz QIVNWDGXMKEPGL-SCZZXKLOSA-N 0 1 251.286 -0.107 10 0 CBAEMN CCOc1cc(NCC(=O)N2CCNCC2)ncn1 ZINC000090784305 351742726 /nfs/dbraw/zinc/74/27/26/351742726.db2.gz XRLPWFHACJCFPU-UHFFFAOYSA-N 0 1 265.317 -0.281 10 0 CBAEMN CCNC(=O)NC(=O)CN1CCC[C@@H](Cn2cncn2)C1 ZINC000105882699 351792193 /nfs/dbraw/zinc/79/21/93/351792193.db2.gz OCCKAPXGEKWECW-LLVKDONJSA-N 0 1 294.359 -0.164 10 0 CBAEMN O=C([O-])[C@@H]1C[NH2+]CCN1S(=O)(=O)Cc1ccncc1 ZINC000095073821 351767369 /nfs/dbraw/zinc/76/73/69/351767369.db2.gz KRIZGUBDAWBURD-JTQLQIEISA-N 0 1 285.325 -0.730 10 0 CBAEMN O=C([O-])[C@H]1C[NH2+]CCN1S(=O)(=O)Cc1ccccn1 ZINC000095073816 351767453 /nfs/dbraw/zinc/76/74/53/351767453.db2.gz UVXQTCQDEFDADA-SNVBAGLBSA-N 0 1 285.325 -0.730 10 0 CBAEMN Cn1cc([C@@H]2CCN(CC(=O)N3CCNC3=O)C2)cn1 ZINC000116323739 351821920 /nfs/dbraw/zinc/82/19/20/351821920.db2.gz VWIGBPIWURSFNH-SNVBAGLBSA-N 0 1 277.328 -0.239 10 0 CBAEMN Cc1[nH]ncc1CCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000112478861 351808894 /nfs/dbraw/zinc/80/88/94/351808894.db2.gz ZGGLEFCVTDCCEO-JTQLQIEISA-N 0 1 250.302 -0.097 10 0 CBAEMN CCC[C@H](NC(=O)[C@@H]1C[C@@H]1C(=O)OC)c1nn[nH]n1 ZINC000136718106 351920682 /nfs/dbraw/zinc/92/06/82/351920682.db2.gz DCLOGDWFOBKMEC-CSMHCCOUSA-N 0 1 267.289 -0.034 10 0 CBAEMN CC(C)[C@@H]1CN(C)CCN1C(=O)[C@@H](C)NC(N)=O ZINC000151245977 351934519 /nfs/dbraw/zinc/93/45/19/351934519.db2.gz HUNATKAHGRLCQO-ZJUUUORDSA-N 0 1 256.350 -0.158 10 0 CBAEMN CC(C)C(=O)NCCN(C)C[C@@H](O)CN1CCCC1=O ZINC000157549964 351955908 /nfs/dbraw/zinc/95/59/08/351955908.db2.gz LWKZDXUCIVTYIQ-GFCCVEGCSA-N 0 1 285.388 -0.326 10 0 CBAEMN CCOC(=O)N[C@H]1CCCN(C(=O)[C@H](N)COC)C1 ZINC000167881897 351990768 /nfs/dbraw/zinc/99/07/68/351990768.db2.gz WGJHQFCRVJYCIF-VHSXEESVSA-N 0 1 273.333 -0.303 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@@H]1CCN(CC(F)(F)F)C1 ZINC000167821238 351990894 /nfs/dbraw/zinc/99/08/94/351990894.db2.gz QRASYMMHOGHGLL-IUCAKERBSA-N 0 1 283.294 -0.040 10 0 CBAEMN CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)CN1CC(=O)NC1=O ZINC000174976485 352052225 /nfs/dbraw/zinc/05/22/25/352052225.db2.gz JJOOZJQCXHFPDM-GHMZBOCLSA-N 0 1 294.355 -0.377 10 0 CBAEMN CCNC(=O)CN1C[C@@H](C)[C@H](N2CCOCC2)C1 ZINC000175589663 352057921 /nfs/dbraw/zinc/05/79/21/352057921.db2.gz ZRRWVLPVVMKEQT-VXGBXAGGSA-N 0 1 255.362 -0.225 10 0 CBAEMN CCOCCNC(=O)CN1CC[N@H+]2CCC[C@@H]2C1 ZINC000175964022 352061209 /nfs/dbraw/zinc/06/12/09/352061209.db2.gz HQKDIYFTYQOXPE-GFCCVEGCSA-N 0 1 255.362 -0.081 10 0 CBAEMN CCOCCNC(=O)CN1CCN(C[C@@H](O)CC)CC1 ZINC000175976965 352061322 /nfs/dbraw/zinc/06/13/22/352061322.db2.gz BTMMKBBPWHFBTE-ZDUSSCGKSA-N 0 1 287.404 -0.472 10 0 CBAEMN CCOCCNC(=O)CN1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000175987333 352062169 /nfs/dbraw/zinc/06/21/69/352062169.db2.gz NPRYRUGCMQIMLJ-LLVKDONJSA-N 0 1 297.359 -0.361 10 0 CBAEMN C[C@H]1CN(CC(=O)NC2CC2)C[C@@H]1N1CCOCC1 ZINC000177256848 352073226 /nfs/dbraw/zinc/07/32/26/352073226.db2.gz GZCJWKFIFJRXIB-AAEUAGOBSA-N 0 1 267.373 -0.083 10 0 CBAEMN Cc1nc([C@H]2CN(C(=O)[C@@H]3CNC(=O)C3)CCO2)n[nH]1 ZINC000173540332 352039812 /nfs/dbraw/zinc/03/98/12/352039812.db2.gz BMHWSUIQQXGUGV-DTWKUNHWSA-N 0 1 279.300 -0.851 10 0 CBAEMN COCC(=O)N(C)CC(=O)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000179165677 352088610 /nfs/dbraw/zinc/08/86/10/352088610.db2.gz JJDMHUPTYJEWPW-LBPRGKRZSA-N 0 1 283.372 -0.212 10 0 CBAEMN COCC(=O)N(C)CC(=O)N1CCN2CCCC[C@H]2C1 ZINC000179165677 352088613 /nfs/dbraw/zinc/08/86/13/352088613.db2.gz JJDMHUPTYJEWPW-LBPRGKRZSA-N 0 1 283.372 -0.212 10 0 CBAEMN C[C@H](C(=O)N1CCCCC1)N1C[C@H](O)C[C@@H]1CO ZINC000184744135 352113319 /nfs/dbraw/zinc/11/33/19/352113319.db2.gz WUIKEHYFGHMMKM-IJLUTSLNSA-N 0 1 256.346 -0.185 10 0 CBAEMN CCCCOC[C@H](O)CN1CC[C@H](NS(C)(=O)=O)C1 ZINC000195177622 352222145 /nfs/dbraw/zinc/22/21/45/352222145.db2.gz ZRAUHMACJAOHOO-NWDGAFQWSA-N 0 1 294.417 -0.213 10 0 CBAEMN O=C1C[C@H](Nc2nc[nH]c(=O)c2Br)CN1 ZINC000229237013 352267041 /nfs/dbraw/zinc/26/70/41/352267041.db2.gz WCFBIJKCQFNANG-BYPYZUCNSA-N 0 1 273.090 -0.167 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)Cc2ccn(C)n2)C[C@H]1C ZINC000248414245 352351471 /nfs/dbraw/zinc/35/14/71/352351471.db2.gz GUTNSUQKTOVMKV-NEPJUHHUSA-N 0 1 280.372 -0.124 10 0 CBAEMN CCNC(=O)C[N@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000246222672 352330217 /nfs/dbraw/zinc/33/02/17/352330217.db2.gz ZRRWVLPVVMKEQT-NEPJUHHUSA-N 0 1 255.362 -0.225 10 0 CBAEMN CCNC(=O)CN1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000246222672 352330219 /nfs/dbraw/zinc/33/02/19/352330219.db2.gz ZRRWVLPVVMKEQT-NEPJUHHUSA-N 0 1 255.362 -0.225 10 0 CBAEMN C[C@@H]1CN(CC(=O)NC2CC2)C[C@H]1N1CCOCC1 ZINC000246364663 352332628 /nfs/dbraw/zinc/33/26/28/352332628.db2.gz GZCJWKFIFJRXIB-DGCLKSJQSA-N 0 1 267.373 -0.083 10 0 CBAEMN COCCOCCS(=O)(=O)N1CCN2CCC[C@H]2C1 ZINC000246701439 352337668 /nfs/dbraw/zinc/33/76/68/352337668.db2.gz MXOCGCYIDWAZHV-LBPRGKRZSA-N 0 1 292.401 -0.241 10 0 CBAEMN C[C@H](O)CN1CCN(CC(=O)N2CCCC2)C[C@H]1C ZINC000247381638 352346008 /nfs/dbraw/zinc/34/60/08/352346008.db2.gz VYQSKTPUENQVHQ-OLZOCXBDSA-N 0 1 269.389 -0.004 10 0 CBAEMN CC[C@@H]1CN(CC(=O)N(C)C)CCN1C[C@H](C)O ZINC000247393975 352346387 /nfs/dbraw/zinc/34/63/87/352346387.db2.gz XNARNMGKCRZCGW-NWDGAFQWSA-N 0 1 257.378 -0.148 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1 ZINC000263271722 352441140 /nfs/dbraw/zinc/44/11/40/352441140.db2.gz XCIOHEJASIXBGI-VXGBXAGGSA-N 0 1 299.371 -0.943 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1cccnc1-n1cccn1 ZINC000262223284 352411529 /nfs/dbraw/zinc/41/15/29/352411529.db2.gz FVJVZAYQFOVIBH-LLVKDONJSA-N 0 1 275.312 -0.143 10 0 CBAEMN CC(C)N1CCN(C(=O)[C@H]2NCCO[C@@H]2C)CC1 ZINC000262260065 352412166 /nfs/dbraw/zinc/41/21/66/352412166.db2.gz MCUQXOCIKDRTND-NEPJUHHUSA-N 0 1 255.362 -0.084 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H](C)C(=O)N1CCCC[C@@H]1C ZINC000262241478 352412412 /nfs/dbraw/zinc/41/24/12/352412412.db2.gz HUNILMWFGCHGKI-AXFHLTTASA-N 0 1 271.361 -0.134 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C ZINC000262265309 352413106 /nfs/dbraw/zinc/41/31/06/352413106.db2.gz JUCYHWACTPODFW-OLZOCXBDSA-N 0 1 293.367 -0.224 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)C ZINC000262265306 352413155 /nfs/dbraw/zinc/41/31/55/352413155.db2.gz JUCYHWACTPODFW-CHWSQXEVSA-N 0 1 293.367 -0.224 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@@H](NC(=O)C(C)C)C1 ZINC000262265590 352413641 /nfs/dbraw/zinc/41/36/41/352413641.db2.gz JWOLKAUSIWMDIG-MNOVXSKESA-N 0 1 271.361 -0.277 10 0 CBAEMN COC[C@H](N)C(=O)NCC(=O)Nc1cccc(F)c1 ZINC000262299137 352414331 /nfs/dbraw/zinc/41/43/31/352414331.db2.gz NQYWEBNVHFFIQL-JTQLQIEISA-N 0 1 269.276 -0.146 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CCCN(CC(F)(F)F)C1=O ZINC000262284546 352414357 /nfs/dbraw/zinc/41/43/57/352414357.db2.gz MEGIHJUOHYZCIB-JGVFFNPUSA-N 0 1 297.277 -0.370 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H](C(N)=O)c1ccccc1 ZINC000263251473 352441379 /nfs/dbraw/zinc/44/13/79/352441379.db2.gz OYCYTSKYTAFNNI-UWVGGRQHSA-N 0 1 251.286 -0.697 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC(N(C)c2cccnn2)CC1 ZINC000262314811 352415301 /nfs/dbraw/zinc/41/53/01/352415301.db2.gz POPZTCQTGSOXTD-LBPRGKRZSA-N 0 1 293.371 -0.123 10 0 CBAEMN CCO[C@@H]1C[C@H](O)C12CCN(C(=O)[C@H](N)COC)CC2 ZINC000262302460 352415419 /nfs/dbraw/zinc/41/54/19/352415419.db2.gz OAJOSMDNTANCTM-GRYCIOLGSA-N 0 1 286.372 -0.261 10 0 CBAEMN COC[C@@H](N)C(=O)NCCNC(=O)c1cccc(OC)c1 ZINC000262351230 352417892 /nfs/dbraw/zinc/41/78/92/352417892.db2.gz ULKCQKYGCXZQNG-GFCCVEGCSA-N 0 1 295.339 -0.485 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(Cc2cscn2)CC1 ZINC000262386979 352418914 /nfs/dbraw/zinc/41/89/14/352418914.db2.gz YMEJOXQUOPBYSV-LLVKDONJSA-N 0 1 284.385 -0.239 10 0 CBAEMN COC[C@@H](N)C(=O)NCCNC(=O)c1cccs1 ZINC000262381816 352419421 /nfs/dbraw/zinc/41/94/21/352419421.db2.gz XYUPINQGDPVKPE-MRVPVSSYSA-N 0 1 271.342 -0.432 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCCN(C(=O)C(C)C)CC1 ZINC000262395288 352420180 /nfs/dbraw/zinc/42/01/80/352420180.db2.gz ZDJFDMLTDFIYGZ-LLVKDONJSA-N 0 1 271.361 -0.323 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN([C@@H](C)c2nc(C)no2)CC1 ZINC000262391141 352420303 /nfs/dbraw/zinc/42/03/03/352420303.db2.gz YUBHLJNLPSHGDO-GXSJLCMTSA-N 0 1 297.359 -0.443 10 0 CBAEMN COC[C@@H](N)C(=O)NCCC(=O)NCc1ccccc1 ZINC000262401997 352420517 /nfs/dbraw/zinc/42/05/17/352420517.db2.gz ZUAYFHRXKZYANU-GFCCVEGCSA-N 0 1 279.340 -0.217 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(Cc2cc(C)on2)CC1 ZINC000263241311 352440162 /nfs/dbraw/zinc/44/01/62/352440162.db2.gz LFXQUEKXTWYAKJ-GFCCVEGCSA-N 0 1 282.344 -0.399 10 0 CBAEMN C[C@H]1OCCN[C@@H]1C(=O)N1CCN(C[C@H]2CCOC2)CC1 ZINC000262086107 352406509 /nfs/dbraw/zinc/40/65/09/352406509.db2.gz CSHBHXDSBDGLCD-MCIONIFRSA-N 0 1 297.399 -0.456 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(=O)NC1CCCCC1 ZINC000262166497 352408013 /nfs/dbraw/zinc/40/80/13/352408013.db2.gz AJUQAOPREZKFJN-SNVBAGLBSA-N 0 1 257.334 -0.475 10 0 CBAEMN O=C1CN[C@]2(CCN(Cc3ccccc3)C2)C(=O)N1 ZINC000306198106 352752181 /nfs/dbraw/zinc/75/21/81/352752181.db2.gz VFNCYEMBWMNFDR-AWEZNQCLSA-N 0 1 259.309 -0.123 10 0 CBAEMN NC(=O)C1CN(c2nc[nH]c(=O)c2Br)C1 ZINC000306566814 352753587 /nfs/dbraw/zinc/75/35/87/352753587.db2.gz ZBGDJTQTPYXSNT-UHFFFAOYSA-N 0 1 273.090 -0.134 10 0 CBAEMN CCOC(=O)C[C@H](O)CN1C[C@H](OC)C[C@H]1CO ZINC000310766299 352762194 /nfs/dbraw/zinc/76/21/94/352762194.db2.gz NVRRSJOVYNHPRP-GARJFASQSA-N 0 1 261.318 -0.618 10 0 CBAEMN CCCCCNC(=O)[C@@H](C)[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000312332585 352773837 /nfs/dbraw/zinc/77/38/37/352773837.db2.gz UNDGQSWSIBKHCP-BXUZGUMPSA-N 0 1 285.388 -0.007 10 0 CBAEMN CCCCCNC(=O)[C@@H](C)N1CCC[C@](O)(C(N)=O)C1 ZINC000312332585 352773839 /nfs/dbraw/zinc/77/38/39/352773839.db2.gz UNDGQSWSIBKHCP-BXUZGUMPSA-N 0 1 285.388 -0.007 10 0 CBAEMN CCCCCNC(=O)[C@H](C)[N@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000312332587 352773985 /nfs/dbraw/zinc/77/39/85/352773985.db2.gz UNDGQSWSIBKHCP-FZMZJTMJSA-N 0 1 285.388 -0.007 10 0 CBAEMN CCCCCNC(=O)[C@H](C)N1CCC[C@@](O)(C(N)=O)C1 ZINC000312332587 352773988 /nfs/dbraw/zinc/77/39/88/352773988.db2.gz UNDGQSWSIBKHCP-FZMZJTMJSA-N 0 1 285.388 -0.007 10 0 CBAEMN CSCCCN1C[C@@H](O)[C@@H]([N@@H+](C)CC(=O)[O-])C1 ZINC000328608136 352784081 /nfs/dbraw/zinc/78/40/81/352784081.db2.gz YEFQIFUAFJOUGW-VHSXEESVSA-N 0 1 262.375 -0.199 10 0 CBAEMN CSCCC[N@@H+]1C[C@@H](O)[C@@H](N(C)CC(=O)[O-])C1 ZINC000328608136 352784083 /nfs/dbraw/zinc/78/40/83/352784083.db2.gz YEFQIFUAFJOUGW-VHSXEESVSA-N 0 1 262.375 -0.199 10 0 CBAEMN CSCCC[N@H+]1C[C@@H](O)[C@@H](N(C)CC(=O)[O-])C1 ZINC000328608136 352784087 /nfs/dbraw/zinc/78/40/87/352784087.db2.gz YEFQIFUAFJOUGW-VHSXEESVSA-N 0 1 262.375 -0.199 10 0 CBAEMN Cc1nc([C@@H]2CN(C(=O)N3CCOCC3)CCO2)n[nH]1 ZINC000175996233 137635809 /nfs/dbraw/zinc/63/58/09/137635809.db2.gz KNHLZXVQAHKDLQ-JTQLQIEISA-N 0 1 281.316 -0.061 10 0 CBAEMN C[C@@H]1CN(C(=O)[C@@H]2CCCc3[nH]ncc32)C[C@H](C(N)=O)O1 ZINC000157521773 188322728 /nfs/dbraw/zinc/32/27/28/188322728.db2.gz RKBRCTDJSFLZSH-KBVBSXBZSA-N 0 1 292.339 -0.069 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000262177215 137708808 /nfs/dbraw/zinc/70/88/08/137708808.db2.gz BEHVZMIIQVKWIE-PWSUYJOCSA-N 0 1 277.324 -0.118 10 0 CBAEMN C[C@@H]1CCCCN1C(=O)CN1CCC[C@](O)(C(N)=O)C1 ZINC000375495668 353761818 /nfs/dbraw/zinc/76/18/18/353761818.db2.gz ACFLJJCATYLIKC-BXUZGUMPSA-N 0 1 283.372 -0.300 10 0 CBAEMN CC(C)[C@H](C)NS(=O)(=O)C[C@H]1CNCCO1 ZINC000381201015 353783192 /nfs/dbraw/zinc/78/31/92/353783192.db2.gz BSMMCPVKXDHIQY-VHSXEESVSA-N 0 1 250.364 -0.061 10 0 CBAEMN CC(C)[C@H](C)NS(=O)(=O)C[C@@H]1CNCCO1 ZINC000381201013 353783300 /nfs/dbraw/zinc/78/33/00/353783300.db2.gz BSMMCPVKXDHIQY-UWVGGRQHSA-N 0 1 250.364 -0.061 10 0 CBAEMN C[C@H]1CCN(CCS(=O)(=O)N(C)C)C[C@@H]1O ZINC000380673944 353783304 /nfs/dbraw/zinc/78/33/04/353783304.db2.gz CJPFRTQVDYRKKB-UWVGGRQHSA-N 0 1 250.364 -0.420 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1n[nH]cc1Br ZINC000381392289 353784318 /nfs/dbraw/zinc/78/43/18/353784318.db2.gz OMAHMJJRQIQODH-ZCFIWIBFSA-N 0 1 277.122 -0.238 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@H]2C1)N1CCCC1 ZINC000403999888 353804947 /nfs/dbraw/zinc/80/49/47/353804947.db2.gz MPBSEKNJUVXTBB-RYUDHWBXSA-N 0 1 253.346 -0.329 10 0 CBAEMN O=C(CN1CC[C@H]2OCCN[C@H]2C1)NCC1CC1 ZINC000404016588 353805024 /nfs/dbraw/zinc/80/50/24/353805024.db2.gz RSIQFWAACRMWGI-NWDGAFQWSA-N 0 1 253.346 -0.425 10 0 CBAEMN CCCNC(=O)[C@H](C)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000403981922 353805030 /nfs/dbraw/zinc/80/50/30/353805030.db2.gz GFAVEWZHYYGIHJ-TUAOUCFPSA-N 0 1 255.362 -0.036 10 0 CBAEMN O=C(Cn1cccn1)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404028081 353805066 /nfs/dbraw/zinc/80/50/66/353805066.db2.gz VXTLXAQRKWLXGX-MNOVXSKESA-N 0 1 250.302 -0.528 10 0 CBAEMN CC(C)NS(=O)(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404181905 353805910 /nfs/dbraw/zinc/80/59/10/353805910.db2.gz IEXLSRWHJQSOJZ-UWVGGRQHSA-N 0 1 263.363 -0.708 10 0 CBAEMN CCCNS(=O)(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404204359 353806338 /nfs/dbraw/zinc/80/63/38/353806338.db2.gz RQECVQLCYGAVIB-ZJUUUORDSA-N 0 1 263.363 -0.707 10 0 CBAEMN O[C@@H]1C[NH2+]C[C@@H]1CN=c1nc(C(F)(F)F)[n-]s1 ZINC000420239348 354119527 /nfs/dbraw/zinc/11/95/27/354119527.db2.gz KMKJPLFXCVFZOU-RFZPGFLSSA-N 0 1 268.264 -0.029 10 0 CBAEMN O[C@H]1C[NH2+]C[C@@H]1CN=c1nc(C(F)(F)F)[n-]s1 ZINC000420239349 354119998 /nfs/dbraw/zinc/11/99/98/354119998.db2.gz KMKJPLFXCVFZOU-UHNVWZDZSA-N 0 1 268.264 -0.029 10 0 CBAEMN O=S(=O)(c1ccccc1)N1CCOC[C@H]1c1nn[nH]n1 ZINC000616642791 356104717 /nfs/dbraw/zinc/10/47/17/356104717.db2.gz WXONUCPFDJFBSG-JTQLQIEISA-N 0 1 295.324 -0.038 10 0 CBAEMN NS(=O)(=O)N1CCN[C@@H](c2cccc(CCO)c2)C1 ZINC000616653308 356106908 /nfs/dbraw/zinc/10/69/08/356106908.db2.gz LQLTWHSTVSAPQU-GFCCVEGCSA-N 0 1 285.369 -0.629 10 0 CBAEMN CC(C)(C)OC(=O)NCCN1CCN[C@H](C(N)=O)C1 ZINC000616633569 356103792 /nfs/dbraw/zinc/10/37/92/356103792.db2.gz CLAJSEAJLXCLSW-VIFPVBQESA-N 0 1 272.349 -0.730 10 0 CBAEMN CC(C)(C)OC(=O)NCCN1CC[NH2+]C[C@H]1c1nn[n-]n1 ZINC000616636971 356103911 /nfs/dbraw/zinc/10/39/11/356103911.db2.gz ZATSPMQIHLUJJA-VIFPVBQESA-N 0 1 297.363 -0.329 10 0 CBAEMN O=S(=O)(N[C@H]1CCOC[C@H]1O)c1ccccc1O ZINC000625590586 356476353 /nfs/dbraw/zinc/47/63/53/356476353.db2.gz IPCXEDKZINHEOI-WCBMZHEXSA-N 0 1 273.310 -0.180 10 0 CBAEMN O=C([C@@H]1CNC(=O)C1)N1CCC(N2CCOCC2)CC1 ZINC000628126523 356686643 /nfs/dbraw/zinc/68/66/43/356686643.db2.gz VMJHVWXKMLJWBA-NSHDSACASA-N 0 1 281.356 -0.554 10 0 CBAEMN C[C@H]1CN(C2CCN(C(=O)Cn3cnnn3)CC2)CCO1 ZINC000329016319 202155431 /nfs/dbraw/zinc/15/54/31/202155431.db2.gz KDQZSTDPBBOTGS-NSHDSACASA-N 0 1 294.359 -0.615 10 0 CBAEMN CC(=O)N[C@H]1CCCN(C(=O)[C@]2(C)CNCCO2)C1 ZINC000637922355 357385404 /nfs/dbraw/zinc/38/54/04/357385404.db2.gz OCGIPVIHMZXLMF-AAEUAGOBSA-N 0 1 269.345 -0.508 10 0 CBAEMN CC(=O)N[C@@H](C(=O)N1CC[C@@H]2OCCN[C@H]2C1)C(C)C ZINC000638227078 357436975 /nfs/dbraw/zinc/43/69/75/357436975.db2.gz MZJLYXMAUDXPGJ-RWMBFGLXSA-N 0 1 283.372 -0.264 10 0 CBAEMN CNC(=O)NC(=O)CN1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000177237990 283356914 /nfs/dbraw/zinc/35/69/14/283356914.db2.gz SNTZWTBXCHZSIY-QWRGUYRKSA-N 0 1 284.360 -0.906 10 0 CBAEMN NC(=O)[C@]1(O)CCCN(CC(=O)N2CCCCC2)C1 ZINC000367483070 283362045 /nfs/dbraw/zinc/36/20/45/283362045.db2.gz KHOWVUFCBHHLQH-ZDUSSCGKSA-N 0 1 269.345 -0.689 10 0 CBAEMN COC(=O)CN1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000301502615 201032823 /nfs/dbraw/zinc/03/28/23/201032823.db2.gz FOTCJBAVMFTNIR-UHFFFAOYSA-N 0 1 276.300 -0.352 10 0 CBAEMN COC(=O)CNC(=O)[C@H](C)N[C@H](CO)c1ccccc1 ZINC000183656512 189365075 /nfs/dbraw/zinc/36/50/75/189365075.db2.gz AHHWYJFFVPVLIX-CMPLNLGQSA-N 0 1 280.324 -0.013 10 0 CBAEMN CN1CCO[C@@H](CNc2ccncc2C(N)=O)C1 ZINC000302027014 201305898 /nfs/dbraw/zinc/30/58/98/201305898.db2.gz LJPNPVLWYYTOHT-VIFPVBQESA-N 0 1 250.302 -0.077 10 0 CBAEMN CO[C@]1(C(=O)N2CCC[C@H](c3nn[nH]n3)C2)CCOC1 ZINC000530453965 374080903 /nfs/dbraw/zinc/08/09/03/374080903.db2.gz HARQKTJZRXBLJU-JOYOIKCWSA-N 0 1 281.316 -0.289 10 0 CBAEMN COC[C@]1(C(=O)N[C@H](C)c2nnc[n-]2)CCC[NH2+]1 ZINC000643783014 374418473 /nfs/dbraw/zinc/41/84/73/374418473.db2.gz CWAPYPUSYHZDEM-KCJUWKMLSA-N 0 1 253.306 -0.250 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@H](C(F)(F)F)C1 ZINC000646054191 374737457 /nfs/dbraw/zinc/73/74/57/374737457.db2.gz OGFVGVBOVKAAMF-BQBZGAKWSA-N 0 1 256.224 -0.250 10 0 CBAEMN CN[C@@H](C(=O)N1CCO[C@H](C)C1)c1cnn(C)c1 ZINC000262175229 190050219 /nfs/dbraw/zinc/05/02/19/190050219.db2.gz KNJVBVOQSNPVAK-MWLCHTKSSA-N 0 1 252.318 -0.072 10 0 CBAEMN N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC1=O ZINC000050397686 207356912 /nfs/dbraw/zinc/35/69/12/207356912.db2.gz UAKFRSMTPWMBAZ-RYUDHWBXSA-N 0 1 261.325 -0.049 10 0 CBAEMN COC[C@@H](N)C(=O)NCCN1CCOC(C)(C)C1 ZINC000262231185 285225758 /nfs/dbraw/zinc/22/57/58/285225758.db2.gz GVMAMRVUOMEQLG-SNVBAGLBSA-N 0 1 259.350 -0.813 10 0 CBAEMN COC[C@H](N)C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000262330244 285384042 /nfs/dbraw/zinc/38/40/42/285384042.db2.gz RPSDSFRSFWYWMQ-WCFLWFBJSA-N 0 1 295.383 -0.038 10 0 CBAEMN CO[C@H]1C[C@@H](C(=O)N2C[C@@H]3CC[C@@H](O)[C@@H]3C2)N(C)C1 ZINC000329070720 286084854 /nfs/dbraw/zinc/08/48/54/286084854.db2.gz YPOVLLGKEILQOB-IEECTRCBSA-N 0 1 268.357 -0.065 10 0 CBAEMN CO[C@H]1C[C@@H](C(N)=O)N(C(=O)CN(C)C(C)C)C1 ZINC000345052954 286087572 /nfs/dbraw/zinc/08/75/72/286087572.db2.gz ARUKXIVJPVFQIL-UWVGGRQHSA-N 0 1 257.334 -0.572 10 0 CBAEMN C[N@H+]1CCCN(C(=O)NC(=O)/C=C/C(=O)[O-])CC1 ZINC000020217998 171081021 /nfs/dbraw/zinc/08/10/21/171081021.db2.gz QHQKDURGIAGDBG-ONEGZZNKSA-N 0 1 255.274 -0.499 10 0 CBAEMN O=S1(=O)CC[C@H](Nc2ncnc3[nH]cnc32)C1 ZINC000021058366 171296414 /nfs/dbraw/zinc/29/64/14/171296414.db2.gz VKWSHRAGDLLBMV-LURJTMIESA-N 0 1 253.287 -0.048 10 0 CBAEMN C[C@@H](NCCNS(C)(=O)=O)C(=O)NC(C)(C)C ZINC000035207948 172052721 /nfs/dbraw/zinc/05/27/21/172052721.db2.gz BXDGIDLXLBUCOS-MRVPVSSYSA-N 0 1 265.379 -0.572 10 0 CBAEMN CC[C@@H](C)NC(=O)[C@@H](C)NCCNS(C)(=O)=O ZINC000035207955 172053222 /nfs/dbraw/zinc/05/32/22/172053222.db2.gz HZYKUEUOKXQLDW-RKDXNWHRSA-N 0 1 265.379 -0.572 10 0 CBAEMN NC(=O)CCS(=O)(=O)CC[N@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000035296990 172109473 /nfs/dbraw/zinc/10/94/73/172109473.db2.gz LQFIUMCVCNVQDR-VIFPVBQESA-N 0 1 292.357 -0.927 10 0 CBAEMN NC(=O)CCS(=O)(=O)CC[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000035296991 172109510 /nfs/dbraw/zinc/10/95/10/172109510.db2.gz LQFIUMCVCNVQDR-SECBINFHSA-N 0 1 292.357 -0.927 10 0 CBAEMN CC(=O)NCCNC(=O)C[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000035296813 172110048 /nfs/dbraw/zinc/11/00/48/172110048.db2.gz NUFWFTLIESPIEN-SNVBAGLBSA-N 0 1 271.317 -0.965 10 0 CBAEMN NC(=O)c1ccsc1NC(=O)C[NH2+]CC(=O)[O-] ZINC000035385392 172167763 /nfs/dbraw/zinc/16/77/63/172167763.db2.gz KAPCGIISMGUSBO-UHFFFAOYSA-N 0 1 257.271 -0.540 10 0 CBAEMN CS(=O)(=O)CC[C@H](N)C(=O)NCCc1ccco1 ZINC000035661767 172339506 /nfs/dbraw/zinc/33/95/06/172339506.db2.gz ZJGJVCWTUKELLT-JTQLQIEISA-N 0 1 274.342 -0.300 10 0 CBAEMN COCCSCC(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035680874 172352122 /nfs/dbraw/zinc/35/21/22/172352122.db2.gz WNQJTOUVBRGSRL-UHFFFAOYSA-N 0 1 290.385 -0.015 10 0 CBAEMN C[C@H](NC(=O)C(=O)N1CCNCC1)c1cccnc1 ZINC000035692647 172361268 /nfs/dbraw/zinc/36/12/68/172361268.db2.gz SESLCYZBIIHJIW-JTQLQIEISA-N 0 1 262.313 -0.309 10 0 CBAEMN C[C@H](NC(=O)[C@H](N)CCS(C)(=O)=O)[C@H]1CCCO1 ZINC000035734930 172386400 /nfs/dbraw/zinc/38/64/00/172386400.db2.gz FQSAMZMRCAJAFE-IVZWLZJFSA-N 0 1 278.374 -0.568 10 0 CBAEMN O=c1[n-]c(=O)c(NC[C@H]2CC[N@H+](C3CC3)C2)n[nH]1 ZINC000037404516 173180718 /nfs/dbraw/zinc/18/07/18/173180718.db2.gz DYMYOAPYIZUBKI-SSDOTTSWSA-N 0 1 251.290 -0.646 10 0 CBAEMN Cc1nn(C)c(NCCN2CCN(C)CC2)c1N ZINC000037759563 173685315 /nfs/dbraw/zinc/68/53/15/173685315.db2.gz XUSPVRUJUUCHHZ-UHFFFAOYSA-N 0 1 252.366 -0.030 10 0 CBAEMN CC[C@H](C)N1C(=O)C[C@@H](NCc2nnc[nH]2)C1=O ZINC000037919941 173856422 /nfs/dbraw/zinc/85/64/22/173856422.db2.gz ZVQNAFDLIJHBLW-JGVFFNPUSA-N 0 1 251.290 -0.180 10 0 CBAEMN CNC(=O)NC(=O)C[N@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000038027881 174015701 /nfs/dbraw/zinc/01/57/01/174015701.db2.gz CPJDCRGADKFKGB-QMMMGPOBSA-N 0 1 257.290 -0.229 10 0 CBAEMN CCN(C(=O)CN(C)CC(=O)N1CCNCC1)C1CC1 ZINC000038031482 174025873 /nfs/dbraw/zinc/02/58/73/174025873.db2.gz RJUUJICTYOGIMO-UHFFFAOYSA-N 0 1 282.388 -0.639 10 0 CBAEMN COC(=O)c1ccoc1CN(C)CC(=O)N1CCNCC1 ZINC000038031413 174026145 /nfs/dbraw/zinc/02/61/45/174026145.db2.gz SKHRDAQXLLDJNX-UHFFFAOYSA-N 0 1 295.339 -0.070 10 0 CBAEMN CC(C)N1C(=O)C[C@@H](NC[C@H]2COCCO2)C1=O ZINC000038061275 174072743 /nfs/dbraw/zinc/07/27/43/174072743.db2.gz OZBXQDXHGHUPML-VHSXEESVSA-N 0 1 256.302 -0.473 10 0 CBAEMN NCc1ccc(S(=O)(=O)NC[C@@H]2COCCO2)s1 ZINC000038063213 174074480 /nfs/dbraw/zinc/07/44/80/174074480.db2.gz MNNWMYKRKJDQKJ-MRVPVSSYSA-N 0 1 292.382 -0.100 10 0 CBAEMN CC(C)N1C(=O)C[C@H](NC[C@H]2CCS(=O)(=O)C2)C1=O ZINC000038083833 174093392 /nfs/dbraw/zinc/09/33/92/174093392.db2.gz DLJOWSIOPPIKBP-ZJUUUORDSA-N 0 1 288.369 -0.453 10 0 CBAEMN COC(=O)C[C@H]1CCCCN1C(=O)CNC(=O)CN ZINC000038101857 174117639 /nfs/dbraw/zinc/11/76/39/174117639.db2.gz PFVZPKQTXWOSHF-SECBINFHSA-N 0 1 271.317 -0.995 10 0 CBAEMN NC(=O)C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000040486829 174289882 /nfs/dbraw/zinc/28/98/82/174289882.db2.gz HJWHXSSJGKFIBE-QWRGUYRKSA-N 0 1 291.307 -0.773 10 0 CBAEMN Nc1ccc(S(=O)(=O)NCc2nn[nH]n2)cc1 ZINC000044887469 175271764 /nfs/dbraw/zinc/27/17/64/175271764.db2.gz PYWNOQBNKXUJGM-UHFFFAOYSA-N 0 1 254.275 -0.740 10 0 CBAEMN CN(C[C@@H]1CC[N@@H+](C)C1)C(=O)NC(=O)/C=C/C(=O)[O-] ZINC000071191081 176068897 /nfs/dbraw/zinc/06/88/97/176068897.db2.gz AAYYCPYECIEHJB-CDAZIORVSA-N 0 1 269.301 -0.253 10 0 CBAEMN CNC(=O)NC(=O)[C@@H](C)N(CCOC)CCC(N)=S ZINC000071226120 176089493 /nfs/dbraw/zinc/08/94/93/176089493.db2.gz MJWGCPJSVNBIMA-MRVPVSSYSA-N 0 1 290.389 -0.545 10 0 CBAEMN CCNC(=O)NC(=O)CSc1nnc(CN)n1C ZINC000071373835 176139161 /nfs/dbraw/zinc/13/91/61/176139161.db2.gz VYPHEHLIMOBABA-UHFFFAOYSA-N 0 1 272.334 -0.788 10 0 CBAEMN Cn1c(CN)nnc1SCC(=O)N1CCCC1 ZINC000071373668 176139244 /nfs/dbraw/zinc/13/92/44/176139244.db2.gz HTOBWGBTQGWYSF-UHFFFAOYSA-N 0 1 255.347 -0.012 10 0 CBAEMN CNC(=O)NC(=O)CSc1nnc(CN)n1C(C)C ZINC000071374369 176139658 /nfs/dbraw/zinc/13/96/58/176139658.db2.gz TYZQEEYJCAXBME-UHFFFAOYSA-N 0 1 286.361 -0.135 10 0 CBAEMN O=S(=O)(c1ccccc1O)N1CCO[C@H](CO)C1 ZINC000128040520 544456211 /nfs/dbraw/zinc/45/62/11/544456211.db2.gz CDRPRVJHIULACQ-VIFPVBQESA-N 0 1 273.310 -0.226 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)N1CCN(C(C)=O)CC1)C(C)C ZINC000183639788 544483556 /nfs/dbraw/zinc/48/35/56/544483556.db2.gz DCTPOTWCFRYKDY-CYBMUJFWSA-N 0 1 298.387 -0.963 10 0 CBAEMN CCOCCNC(=O)CN[C@@H](C(=O)NC)C(C)C ZINC000183665060 544485571 /nfs/dbraw/zinc/48/55/71/544485571.db2.gz GULXXQMWAANXLM-LLVKDONJSA-N 0 1 259.350 -0.501 10 0 CBAEMN CC(=O)NC1CN(S(=O)(=O)c2ccccc2O)C1 ZINC000388199842 544576514 /nfs/dbraw/zinc/57/65/14/544576514.db2.gz RVKWOIBUPDBVIO-UHFFFAOYSA-N 0 1 270.310 -0.099 10 0 CBAEMN O=C([O-])CN1CC[C@@H](N2CC[N@H+]3CCCC[C@@H]3C2)C1=O ZINC000662202396 419554545 /nfs/dbraw/zinc/55/45/45/419554545.db2.gz AXEFRKNLDAZHQR-VXGBXAGGSA-N 0 1 281.356 -0.158 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)NC(=O)NCC(C)C)C(C)C ZINC000183661661 419512030 /nfs/dbraw/zinc/51/20/30/419512030.db2.gz VABYPNSZHIFKIF-LLVKDONJSA-N 0 1 286.376 -0.172 10 0 CBAEMN CC[C@H](C)[C@@H]([NH3+])C(=O)NC[C@@H]1CN2CCN1CCC2 ZINC000394389529 544581311 /nfs/dbraw/zinc/58/13/11/544581311.db2.gz RXUHDJJUNFUHNP-YNEHKIRRSA-N 0 1 268.405 -0.134 10 0 CBAEMN CC(C)N(C)C(=O)[C@H](C)N1CCC[C@](O)(C(N)=O)C1 ZINC000366947882 420099492 /nfs/dbraw/zinc/09/94/92/420099492.db2.gz VHCSPQBUVAOSLY-GXFFZTMASA-N 0 1 271.361 -0.446 10 0 CBAEMN CN(C)S(=O)(=O)CCN(C)CC1CC(O)C1 ZINC000393840313 420210124 /nfs/dbraw/zinc/21/01/24/420210124.db2.gz XIBSPFBFLGPBDH-UHFFFAOYSA-N 0 1 250.364 -0.420 10 0 CBAEMN c1nc2ncnc(N3CC[C@@H]4OCCN[C@@H]4C3)c2[nH]1 ZINC000404226321 420223506 /nfs/dbraw/zinc/22/35/06/420223506.db2.gz NPDPKXQZPCBYPD-BDAKNGLRSA-N 0 1 260.301 -0.080 10 0 CBAEMN CO[C@@H]1CN(S(=O)(=O)C2CC2)C[C@H]1c1c[nH]nn1 ZINC000657144860 420347281 /nfs/dbraw/zinc/34/72/81/420347281.db2.gz VPYVFVLWQLIZQK-WCBMZHEXSA-N 0 1 272.330 -0.289 10 0 CBAEMN CO[C@@H]1CN(S(=O)(=O)C2CC2)C[C@H]1c1cnn[nH]1 ZINC000657144860 420347284 /nfs/dbraw/zinc/34/72/84/420347284.db2.gz VPYVFVLWQLIZQK-WCBMZHEXSA-N 0 1 272.330 -0.289 10 0 CBAEMN CO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@H]1CCC(=O)N[C@@H]1C ZINC000660479354 420491617 /nfs/dbraw/zinc/49/16/17/420491617.db2.gz QTMOKASQVNFSGQ-XFWSIPNHSA-N 0 1 276.358 -0.945 10 0 CBAEMN CCOC(=O)CC(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000725263343 545083701 /nfs/dbraw/zinc/08/37/01/545083701.db2.gz OHAHIVRBHRIUFZ-SSDOTTSWSA-N 0 1 253.262 -0.184 10 0 CBAEMN COC(=O)[C@@H]1CCCCN1C(=O)C[C@@H]1COCCN1 ZINC000128996437 277083275 /nfs/dbraw/zinc/08/32/75/277083275.db2.gz WHWYSIZVKZUCSR-MNOVXSKESA-N 0 1 270.329 -0.081 10 0 CBAEMN CN1CC[C@@H](N2CC[C@H](N3CCOCC3)C2)C1=O ZINC000173952657 277135745 /nfs/dbraw/zinc/13/57/45/277135745.db2.gz IDGWMODFIHGFBM-NWDGAFQWSA-N 0 1 253.346 -0.376 10 0 CBAEMN CN1CC[NH+](CCCN2C[C@@H](C(=O)[O-])CC2=O)CC1 ZINC000049474334 290042303 /nfs/dbraw/zinc/04/23/03/290042303.db2.gz XAZFYOUTZXSETH-NSHDSACASA-N 0 1 269.345 -0.443 10 0 CBAEMN Cc1nc([C@H]2CN(C(=O)N3CCOCC3)CCO2)n[nH]1 ZINC000175996253 293125571 /nfs/dbraw/zinc/12/55/71/293125571.db2.gz KNHLZXVQAHKDLQ-SNVBAGLBSA-N 0 1 281.316 -0.061 10 0 CBAEMN NC(=O)NC(=O)CN1CCC([N@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042636 303269805 /nfs/dbraw/zinc/26/98/05/303269805.db2.gz OSCQAGXQXZUFPI-SNVBAGLBSA-N 0 1 298.343 -0.805 10 0 CBAEMN CCN1C[C@H](C(=O)N2CC[C@H]3OCCN[C@@H]3C2)CC1=O ZINC000575923973 335131715 /nfs/dbraw/zinc/13/17/15/335131715.db2.gz ZJRRVILSNTVSFV-IJLUTSLNSA-N 0 1 281.356 -0.556 10 0 CBAEMN CCO[C@@H](C[N@H+](C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000062752820 520307957 /nfs/dbraw/zinc/30/79/57/520307957.db2.gz YRVVVXHOWNWFEO-BDAKNGLRSA-N 0 1 265.331 -0.405 10 0 CBAEMN CCO[C@@H](C[N@@H+](C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000062752820 520307960 /nfs/dbraw/zinc/30/79/60/520307960.db2.gz YRVVVXHOWNWFEO-BDAKNGLRSA-N 0 1 265.331 -0.405 10 0 CBAEMN CC(C)n1c(SC[C@H](NC2CC2)C(N)=O)n[nH]c1=O ZINC000061608139 519922329 /nfs/dbraw/zinc/92/23/29/519922329.db2.gz VFHHNIYCEZZFMU-QMMMGPOBSA-N 0 1 285.373 -0.150 10 0 CBAEMN CC[NH2+][C@H](CSc1ncnc2[n-]cnc21)C(N)=O ZINC000051037358 520202856 /nfs/dbraw/zinc/20/28/56/520202856.db2.gz IAPZFOFCVFIYCX-ZCFIWIBFSA-N 0 1 266.330 -0.092 10 0 CBAEMN CC[N@@H+](CCC(=O)NC(=O)NC)C[C@@H](C)C(=O)[O-] ZINC000061219193 520982012 /nfs/dbraw/zinc/98/20/12/520982012.db2.gz ABYLMBBOURRCAJ-MRVPVSSYSA-N 0 1 259.306 -0.125 10 0 CBAEMN CN(C)C[C@H]1CCCN1S(=O)(=O)c1c[nH]nc1N ZINC000061642624 521871152 /nfs/dbraw/zinc/87/11/52/521871152.db2.gz VMMXVZPUBMXGSI-MRVPVSSYSA-N 0 1 273.362 -0.293 10 0 CBAEMN C[NH2+][C@H](CCSc1nc(C)cc(=O)[n-]1)C(N)=O ZINC000062599844 522466305 /nfs/dbraw/zinc/46/63/05/522466305.db2.gz VQTDIBPSISOADB-SSDOTTSWSA-N 0 1 256.331 -0.366 10 0 CBAEMN COC[C@H](C)NC(=O)CNCCCS(C)(=O)=O ZINC000049290846 522603175 /nfs/dbraw/zinc/60/31/75/522603175.db2.gz KSRXXISXOHNZRK-VIFPVBQESA-N 0 1 266.363 -0.838 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000262332265 522695002 /nfs/dbraw/zinc/69/50/02/522695002.db2.gz RTXSROBPUPSPGX-WDEREUQCSA-N 0 1 265.313 -0.827 10 0 CBAEMN COC(=O)[C@@H](C)S(=O)(=O)Nc1ccncc1N ZINC000062726000 523555269 /nfs/dbraw/zinc/55/52/69/523555269.db2.gz FMAQNMRYRTYWKV-ZCFIWIBFSA-N 0 1 259.287 -0.033 10 0 CBAEMN COCCN1CCCN(C(=O)c2nc(N)n[nH]2)CC1 ZINC000055168385 523823388 /nfs/dbraw/zinc/82/33/88/523823388.db2.gz GMDYJFCNUQBBSF-UHFFFAOYSA-N 0 1 268.321 -0.819 10 0 CBAEMN Cc1[nH]ncc1CCCNC(=O)[C@@H](C)NC(N)=O ZINC000050183332 525493225 /nfs/dbraw/zinc/49/32/25/525493225.db2.gz COHOYUOKIIBMMH-MRVPVSSYSA-N 0 1 253.306 -0.176 10 0 CBAEMN O=C(NCc1nccs1)C(=O)N1CCNCC1 ZINC000049540215 526830747 /nfs/dbraw/zinc/83/07/47/526830747.db2.gz OCCKMIMLNGKLIO-UHFFFAOYSA-N 0 1 254.315 -0.809 10 0 CBAEMN N[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(C2CCCC2)CC1 ZINC000054493761 527417373 /nfs/dbraw/zinc/41/73/73/527417373.db2.gz IZHYNNVYIDYEIY-STQMWFEESA-N 0 1 287.429 -0.329 10 0 CBAEMN O=C([O-])C[N@H+](CCCCCO)[C@H]1CCS(=O)(=O)C1 ZINC000051021614 527606718 /nfs/dbraw/zinc/60/67/18/527606718.db2.gz BETZLPNIXNYSCT-JTQLQIEISA-N 0 1 279.358 -0.277 10 0 CBAEMN O=C([O-])C[N@H+]1CCCN(C(=O)[C@@H]2CCOC2)CC1 ZINC000061145127 527609472 /nfs/dbraw/zinc/60/94/72/527609472.db2.gz WLQBZFAATKDXFH-SNVBAGLBSA-N 0 1 256.302 -0.358 10 0 CBAEMN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027836 574415148 /nfs/dbraw/zinc/41/51/48/574415148.db2.gz QNBYCZTZNOVDMI-FXBDTBDDSA-N 0 1 268.317 -0.105 10 0 endogenous,in-vitro CBAEMN CCN1C(=O)CN(CN2CCN(CCOC)[C@H](C)C2)C1=O ZINC000122301533 582118662 /nfs/dbraw/zinc/11/86/62/582118662.db2.gz RZTWUTXJOLDURC-GFCCVEGCSA-N 0 1 298.387 -0.120 10 0 CBAEMN COCCN1CCN(Cn2ncn(C)c2=O)C[C@H]1C ZINC000132816991 582124264 /nfs/dbraw/zinc/12/42/64/582124264.db2.gz ZQEJXJCWXAAKLG-LLVKDONJSA-N 0 1 269.349 -0.808 10 0 CBAEMN [NH3+][C@@]1(c2noc(CCC(=O)[O-])n2)CN2CCC1CC2 ZINC000757181410 582305183 /nfs/dbraw/zinc/30/51/83/582305183.db2.gz BQBYKPUNIBRDHU-LBPRGKRZSA-N 0 1 266.301 -0.034 10 0 CBAEMN CC(C)(C)N1CC[C@H]1C(=O)NC[C@@H](O)CN1CCOCC1 ZINC000895663001 584683790 /nfs/dbraw/zinc/68/37/90/584683790.db2.gz IEESUUJYJOTJEK-OLZOCXBDSA-N 0 1 299.415 -0.332 10 0 CBAEMN CNC(=O)NC1CN(C(=O)[C@H]2CCN2C(C)(C)C)C1 ZINC000897683060 584722769 /nfs/dbraw/zinc/72/27/69/584722769.db2.gz HEVQIQMSSBJMGV-SNVBAGLBSA-N 0 1 268.361 -0.001 10 0 CBAEMN CN1C[C@H](O)C[C@]1(C)C(=O)N1CCn2ccnc2C1 ZINC000900665454 584820143 /nfs/dbraw/zinc/82/01/43/584820143.db2.gz LRJFCBHXQNHZAH-ZWNOBZJWSA-N 0 1 264.329 -0.320 10 0 CBAEMN CC[C@@H](C)[C@H](CN[C@@H]1CS(=O)(=O)C[C@H]1O)OC ZINC000700606481 656176734 /nfs/dbraw/zinc/17/67/34/656176734.db2.gz KTMTZYKKCHPNMV-DBIOUOCHSA-N 0 1 265.375 -0.205 10 0 CBAEMN CCNC(=O)NC(=O)CN1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000094996985 656061948 /nfs/dbraw/zinc/06/19/48/656061948.db2.gz CKNWIDYVZVETJI-DTWKUNHWSA-N 0 1 271.317 -0.427 10 0 CBAEMN COC(=O)[C@H]1CN(CC(=O)N2CCNC2=O)C[C@@H]1C ZINC000094996694 656062008 /nfs/dbraw/zinc/06/20/08/656062008.db2.gz NIZSVYASQRQZES-IUCAKERBSA-N 0 1 269.301 -0.721 10 0 CBAEMN COC(=O)[C@H]1CN(CC(=O)NC(=O)NC2CC2)C[C@@H]1C ZINC000094996398 656062046 /nfs/dbraw/zinc/06/20/46/656062046.db2.gz QBHPAERQKSRFEB-WPRPVWTQSA-N 0 1 283.328 -0.285 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CCCN(c2ncccn2)C1 ZINC000159242981 656077492 /nfs/dbraw/zinc/07/74/92/656077492.db2.gz IFRNWNWEQHSSHM-MNOVXSKESA-N 0 1 279.344 -0.465 10 0 CBAEMN COc1cc(C)nc(N(C)CC(=O)N2CCNCC2)n1 ZINC000169199909 656082574 /nfs/dbraw/zinc/08/25/74/656082574.db2.gz KEIUUFMKKLEDIC-UHFFFAOYSA-N 0 1 279.344 -0.338 10 0 CBAEMN CCS(=O)(=O)CCN1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173658110 656085765 /nfs/dbraw/zinc/08/57/65/656085765.db2.gz XESRREVWPXASIE-SNVBAGLBSA-N 0 1 288.373 -0.079 10 0 CBAEMN CCC[C@@H](C(=O)NNC(=O)Cc1cc[nH]n1)N(C)C ZINC000186135968 656095530 /nfs/dbraw/zinc/09/55/30/656095530.db2.gz COMPUNPGUCVGAQ-JTQLQIEISA-N 0 1 267.333 -0.170 10 0 CBAEMN CC[C@@H](C)[C@@H]([NH3+])C(=O)NCCCc1nc(=O)[n-][nH]1 ZINC000262132087 656129301 /nfs/dbraw/zinc/12/93/01/656129301.db2.gz MUORCSGGBCGTCX-VXNVDRBHSA-N 0 1 255.322 -0.480 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@@H](O)c1cccc(OC)c1 ZINC000262202337 656129414 /nfs/dbraw/zinc/12/94/14/656129414.db2.gz DEVXABSMQRBBQE-NWDGAFQWSA-N 0 1 268.313 -0.182 10 0 CBAEMN COC[C@H](N)C(=O)N(C)CC(=O)NCc1cccs1 ZINC000262319354 656130536 /nfs/dbraw/zinc/13/05/36/656130536.db2.gz QDTSWEQKPPEBNA-JTQLQIEISA-N 0 1 285.369 -0.204 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@@H](O)c1cc(OC)ccc1OC ZINC000262284339 656130900 /nfs/dbraw/zinc/13/09/00/656130900.db2.gz MCROPVCGWMPYCM-NWDGAFQWSA-N 0 1 298.339 -0.173 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@@H](O)c1cc(OC)cc(OC)c1 ZINC000262289907 656130934 /nfs/dbraw/zinc/13/09/34/656130934.db2.gz MWTDEYZOPIKJRD-CHWSQXEVSA-N 0 1 298.339 -0.173 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@H](O)c1cc(OC)cc(OC)c1 ZINC000262289909 656130949 /nfs/dbraw/zinc/13/09/49/656130949.db2.gz MWTDEYZOPIKJRD-OLZOCXBDSA-N 0 1 298.339 -0.173 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1ccccc1Cn1cncn1 ZINC000262274438 656131092 /nfs/dbraw/zinc/13/10/92/656131092.db2.gz KVNURFYZXDXIGR-CYBMUJFWSA-N 0 1 289.339 -0.084 10 0 CBAEMN COC[C@H](N)C(=O)N1C[C@H](C(N)=O)Cc2ccccc21 ZINC000262591898 656132757 /nfs/dbraw/zinc/13/27/57/656132757.db2.gz WIVXHSNHZJMEKI-MNOVXSKESA-N 0 1 277.324 -0.349 10 0 CBAEMN CCC[C@@H](CN[C@@H]1CS(=O)(=O)C[C@H]1O)OC ZINC000700562508 656175955 /nfs/dbraw/zinc/17/59/55/656175955.db2.gz OEBKWLKHZCUKQG-IVZWLZJFSA-N 0 1 251.348 -0.451 10 0 CBAEMN CN1N=C(C(=O)N2CC[C@@H]3OCCN[C@@H]3C2)CCC1=O ZINC000700957473 656177747 /nfs/dbraw/zinc/17/77/47/656177747.db2.gz NEECLEBOKIRDSU-MNOVXSKESA-N 0 1 280.328 -0.816 10 0 CBAEMN COC[C@@]1(C(=O)N[C@@H]2CCCOC2)CNCCO1 ZINC000710692347 656199117 /nfs/dbraw/zinc/19/91/17/656199117.db2.gz WJMMYBOYNYYXNB-ZYHUDNBSSA-N 0 1 258.318 -0.713 10 0 CBAEMN COC[C@@]1(C(=O)N[C@H]2CCCOC2)CNCCO1 ZINC000710692344 656199307 /nfs/dbraw/zinc/19/93/07/656199307.db2.gz WJMMYBOYNYYXNB-CMPLNLGQSA-N 0 1 258.318 -0.713 10 0 CBAEMN C[C@]1(C(=O)NC[C@@H](O)C(F)(F)F)CNCCO1 ZINC000710772258 656202147 /nfs/dbraw/zinc/20/21/47/656202147.db2.gz ZIRXUXPYINLTMQ-HTRCEHHLSA-N 0 1 256.224 -0.596 10 0 CBAEMN COC[C@]1(C(=O)N[C@H](C)[C@H]2CCCO2)CNCCO1 ZINC000710791492 656202864 /nfs/dbraw/zinc/20/28/64/656202864.db2.gz XUTJZCLMPALRPM-WZRBSPASSA-N 0 1 272.345 -0.325 10 0 CBAEMN COC[C@]1(C(=O)N2CCC([C@H](C)O)CC2)CNCCO1 ZINC000710814662 656203833 /nfs/dbraw/zinc/20/38/33/656203833.db2.gz ZBIVKUVXSPPWCY-FZMZJTMJSA-N 0 1 286.372 -0.389 10 0 CBAEMN C[C@@]1(c2nc([C@H]3CN4CCN3CC4)no2)CNCCO1 ZINC000711559302 656208669 /nfs/dbraw/zinc/20/86/69/656208669.db2.gz YAMLEAABNPTDEC-MFKMUULPSA-N 0 1 279.344 -0.423 10 0 CBAEMN C/C=C/[C@H](O)C(=O)N1CCOC[C@H]1c1nnc[nH]1 ZINC000908087272 656639509 /nfs/dbraw/zinc/63/95/09/656639509.db2.gz OKHBIKHHKQPVNC-JKRGSOBMSA-N 0 1 252.274 -0.358 10 0 CBAEMN CN(C(=O)[C@H]1C[N@H+]2CCC[C@H]2CO1)c1nnn[n-]1 ZINC000912616914 657299802 /nfs/dbraw/zinc/29/98/02/657299802.db2.gz PLVUBAFIKKNMNK-JGVFFNPUSA-N 0 1 252.278 -0.974 10 0 CBAEMN CCN(C[C@H](O)c1ccc(C)cc1)C(=O)CNC(=O)CN ZINC000124992771 187164536 /nfs/dbraw/zinc/16/45/36/187164536.db2.gz INBVYBMNIANGPM-ZDUSSCGKSA-N 0 1 293.367 -0.048 10 0 CBAEMN C[C@H]1CC[C@@H](C(=O)NCCN2CCN(C)CC2)O1 ZINC000125261836 187177426 /nfs/dbraw/zinc/17/74/26/187177426.db2.gz PBJWAWNNCLVNNB-RYUDHWBXSA-N 0 1 255.362 -0.083 10 0 CBAEMN CSCC[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050026989 571765714 /nfs/dbraw/zinc/76/57/14/571765714.db2.gz MWAYJIAKVUBKKP-DTWKUNHWSA-N 0 1 286.357 -0.398 10 0 endogenous,in-man CBAEMN COCCCS(=O)(=O)N1CC[C@H](N(C)C)C1 ZINC000111339288 186402348 /nfs/dbraw/zinc/40/23/48/186402348.db2.gz JUAPSCILEWVFRX-JTQLQIEISA-N 0 1 250.364 -0.011 10 0 CBAEMN CC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[NH3+])OC(C)=O ZINC000013521162 351336066 /nfs/dbraw/zinc/33/60/66/351336066.db2.gz CFWRDBDJAOHXSH-VIFPVBQESA-N 0 1 299.216 -0.427 10 0 in-vitro CBAEMN C[C@@H](N[C@@H](C)C(N)=O)c1ccc(S(N)(=O)=O)cc1 ZINC000035018206 351385851 /nfs/dbraw/zinc/38/58/51/351385851.db2.gz KIRGEHWQUXFFID-SFYZADRCSA-N 0 1 271.342 -0.142 10 0 CBAEMN CN(CC(=O)N1CCNCC1)C(=O)CC(F)(F)F ZINC000036285904 351390344 /nfs/dbraw/zinc/39/03/44/351390344.db2.gz MHXOJESYPIDRID-UHFFFAOYSA-N 0 1 267.251 -0.171 10 0 CBAEMN CN1CCN(CCOC(=O)N2CCN(C)CC2)CC1 ZINC000022040898 351355593 /nfs/dbraw/zinc/35/55/93/351355593.db2.gz YGNMHFOMURXHPJ-UHFFFAOYSA-N 0 1 270.377 -0.382 10 0 CBAEMN O=c1nc[nH]c2c1csc2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000040846481 351421398 /nfs/dbraw/zinc/42/13/98/351421398.db2.gz UDETWAIEMXXFKP-ZOQUXTDFSA-N 0 1 284.293 -0.861 10 0 CBAEMN C[C@H](N[C@H](CO)c1ccccc1)C(=O)NC(N)=O ZINC000063002731 351578348 /nfs/dbraw/zinc/57/83/48/351578348.db2.gz QIVNWDGXMKEPGL-WCBMZHEXSA-N 0 1 251.286 -0.107 10 0 CBAEMN CC(C)N(CC(N)=O)C[C@@H](O)CN1CCCC1=O ZINC000111682589 351804461 /nfs/dbraw/zinc/80/44/61/351804461.db2.gz SFMCOLJFSDBILS-JTQLQIEISA-N 0 1 257.334 -0.835 10 0 CBAEMN CC[C@@H]1CN(CC(=O)N(C)C)CCN1C[C@@H](C)O ZINC000105825214 351791870 /nfs/dbraw/zinc/79/18/70/351791870.db2.gz XNARNMGKCRZCGW-VXGBXAGGSA-N 0 1 257.378 -0.148 10 0 CBAEMN CN(CC(=O)NC(N)=O)[C@H]1CCCN(c2cccnn2)C1 ZINC000105802729 351792014 /nfs/dbraw/zinc/79/20/14/351792014.db2.gz QGCMRKMUQRTOJA-JTQLQIEISA-N 0 1 292.343 -0.428 10 0 CBAEMN CNC(=O)CN1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC000105915290 351792621 /nfs/dbraw/zinc/79/26/21/351792621.db2.gz UOIXFUOXDNNERM-CQSZACIVSA-N 0 1 298.431 -0.541 10 0 CBAEMN COC(=O)CN1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC000105915313 351793239 /nfs/dbraw/zinc/79/32/39/351793239.db2.gz JOKMQBUURNHHCB-CQSZACIVSA-N 0 1 299.415 -0.114 10 0 CBAEMN C[C@@H](O)CN1CCN(CC(=O)N2CCCC2)C[C@@H]1C ZINC000105912320 351793260 /nfs/dbraw/zinc/79/32/60/351793260.db2.gz VYQSKTPUENQVHQ-QWHCGFSZSA-N 0 1 269.389 -0.004 10 0 CBAEMN CC(C)CN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110358330 351799429 /nfs/dbraw/zinc/79/94/29/351799429.db2.gz PNFOWLSPBIZJLS-LLVKDONJSA-N 0 1 253.346 -0.077 10 0 CBAEMN Cc1ccnc(S(=O)(=O)[N-]C[C@@H]2CCC[NH2+]2)n1 ZINC000095069265 351766498 /nfs/dbraw/zinc/76/64/98/351766498.db2.gz LSLOGVJGZPCCBL-VIFPVBQESA-N 0 1 256.331 -0.185 10 0 CBAEMN O=C([O-])[C@H]1CN(S(=O)(=O)c2cccs2)CC[NH2+]1 ZINC000095078183 351767592 /nfs/dbraw/zinc/76/75/92/351767592.db2.gz GICZDSIURUBIIM-SSDOTTSWSA-N 0 1 276.339 -0.205 10 0 CBAEMN N#Cc1cc(-n2cnnn2)ccc1CC(=O)N1CCNCC1 ZINC000146416675 351927463 /nfs/dbraw/zinc/92/74/63/351927463.db2.gz RPNJMZVSOLEXHL-UHFFFAOYSA-N 0 1 297.322 -0.492 10 0 CBAEMN C[C@@H](O)CN1CCN(Cc2nccc(N)n2)C[C@H]1C ZINC000135049211 351911366 /nfs/dbraw/zinc/91/13/66/351911366.db2.gz XABBPUMWLUBSHA-GHMZBOCLSA-N 0 1 265.361 -0.054 10 0 CBAEMN C[C@@H]1CC[C@H](C(=O)N(C)CC(=O)N2CCNCC2)O1 ZINC000157977720 351957943 /nfs/dbraw/zinc/95/79/43/351957943.db2.gz BEKGWMTUGXTYJV-GHMZBOCLSA-N 0 1 269.345 -0.556 10 0 CBAEMN COC[C@@H](N)C(=O)N(CCC(N)=O)Cc1ccccc1 ZINC000159303272 351962482 /nfs/dbraw/zinc/96/24/82/351962482.db2.gz DCPOVIGVWVEXKR-GFCCVEGCSA-N 0 1 279.340 -0.136 10 0 CBAEMN CCOC(=O)C1CCN(C(=O)[C@H](N)COC)CC1 ZINC000159595637 351964394 /nfs/dbraw/zinc/96/43/94/351964394.db2.gz OVULOIXLJQASIN-SNVBAGLBSA-N 0 1 258.318 -0.238 10 0 CBAEMN CCC[C@@H](C(=O)N[C@@H]1CCC(=O)NC1=O)N(C)C ZINC000161583755 351974978 /nfs/dbraw/zinc/97/49/78/351974978.db2.gz SNIRWPAFTDGRKV-BDAKNGLRSA-N 0 1 255.318 -0.362 10 0 CBAEMN O=c1[nH]cnc(N2CC(O)C2)c1I ZINC000162151331 351977633 /nfs/dbraw/zinc/97/76/33/351977633.db2.gz GSCOPXRHNKZSQK-UHFFFAOYSA-N 0 1 293.064 -0.445 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(c2ccccn2)CC1 ZINC000167731285 351990779 /nfs/dbraw/zinc/99/07/79/351990779.db2.gz CJSMOEVSGVJFJJ-NSHDSACASA-N 0 1 264.329 -0.296 10 0 CBAEMN CN(C)[C@@H](Cc1ccccc1)C(=O)NCCS(N)(=O)=O ZINC000171610579 352013363 /nfs/dbraw/zinc/01/33/63/352013363.db2.gz MSJWZSYRAHQUCM-LBPRGKRZSA-N 0 1 299.396 -0.436 10 0 CBAEMN C[C@@H]1CN(C(=O)CN(C)C)C[C@@H]1N1CCOCC1 ZINC000173979958 352043470 /nfs/dbraw/zinc/04/34/70/352043470.db2.gz SAIMIIPSTNNZDE-NEPJUHHUSA-N 0 1 255.362 -0.273 10 0 CBAEMN CC[C@@H](O)CN1CCN(C[C@H](O)Cn2cccn2)CC1 ZINC000174079976 352044730 /nfs/dbraw/zinc/04/47/30/352044730.db2.gz ZEEADWNSCSCAPZ-KGLIPLIRSA-N 0 1 282.388 -0.368 10 0 CBAEMN COCCN1CCN(Cc2ncnn2C)C[C@H]1C ZINC000177131009 352070200 /nfs/dbraw/zinc/07/02/00/352070200.db2.gz XSHJCELPRJUMTD-LLVKDONJSA-N 0 1 253.350 -0.032 10 0 CBAEMN COC(=O)CCNC(=O)CN1CCN2CCCC[C@@H]2C1 ZINC000177767688 352076097 /nfs/dbraw/zinc/07/60/97/352076097.db2.gz FMZRMGNPAXRGIG-GFCCVEGCSA-N 0 1 283.372 -0.164 10 0 CBAEMN CN(C)CC(=O)N1CCO[C@H](Cn2cccn2)C1 ZINC000171878512 352017774 /nfs/dbraw/zinc/01/77/74/352017774.db2.gz SXIUKBSSUBTZBB-NSHDSACASA-N 0 1 252.318 -0.328 10 0 CBAEMN CN(C)[C@@H]1CCN(S(=O)(=O)C[C@@H]2CCOC2)C1 ZINC000171965127 352019236 /nfs/dbraw/zinc/01/92/36/352019236.db2.gz KDYVRZZIYQHIJW-GHMZBOCLSA-N 0 1 262.375 -0.011 10 0 CBAEMN Cc1nc([C@H]2CN(C(=O)CN3CCCC3=O)CCO2)n[nH]1 ZINC000173533932 352038344 /nfs/dbraw/zinc/03/83/44/352038344.db2.gz NEQMXSYFRAIKDJ-SNVBAGLBSA-N 0 1 293.327 -0.365 10 0 CBAEMN CCN(C)S(=O)(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000173515499 352038496 /nfs/dbraw/zinc/03/84/96/352038496.db2.gz WSZXYCWDMIPMOF-VIFPVBQESA-N 0 1 289.361 -0.317 10 0 CBAEMN CC[C@H]1CN([C@@H]2CCNC2=O)CCN1CCOC ZINC000178199222 352077901 /nfs/dbraw/zinc/07/79/01/352077901.db2.gz DJBVYSPEGUDZEO-NWDGAFQWSA-N 0 1 255.362 -0.083 10 0 CBAEMN COCCOCCS(=O)(=O)N1CCN2CCC[C@@H]2C1 ZINC000178691785 352080854 /nfs/dbraw/zinc/08/08/54/352080854.db2.gz MXOCGCYIDWAZHV-GFCCVEGCSA-N 0 1 292.401 -0.241 10 0 CBAEMN Cn1cnn(CC(=O)N2CCN3CCCC[C@H]3C2)c1=O ZINC000179459197 352091200 /nfs/dbraw/zinc/09/12/00/352091200.db2.gz IJBJUXPEUKLGGM-NSHDSACASA-N 0 1 279.344 -0.722 10 0 CBAEMN Cn1cc([C@H]2CCN(CC(=O)N3CCN(C)CC3)C2)cn1 ZINC000180498963 352094463 /nfs/dbraw/zinc/09/44/63/352094463.db2.gz DETJHQPSHZUXBI-ZDUSSCGKSA-N 0 1 291.399 -0.017 10 0 CBAEMN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CCN(C)C[C@H]1C(C)C ZINC000189082922 352164414 /nfs/dbraw/zinc/16/44/14/352164414.db2.gz MKBXTQOLOKEBIF-MCIONIFRSA-N 0 1 297.399 -0.233 10 0 CBAEMN O=C(CCC(=O)N1CC[N@H+]2CCC[C@@H]2C1)N1CCOCC1 ZINC000195323082 352224750 /nfs/dbraw/zinc/22/47/50/352224750.db2.gz QKSJWMYXOOUXTM-CYBMUJFWSA-N 0 1 295.383 -0.068 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000227324649 352256607 /nfs/dbraw/zinc/25/66/07/352256607.db2.gz LCFZXBLVLARSTN-TUAOUCFPSA-N 0 1 250.298 -0.265 10 0 CBAEMN O=C([C@@H]1CNC(=O)C1)N1CCCN(C[C@@H]2CCCO2)CC1 ZINC000224245047 352245904 /nfs/dbraw/zinc/24/59/04/352245904.db2.gz XHMUNLKXOAPGRM-STQMWFEESA-N 0 1 295.383 -0.164 10 0 CBAEMN Cn1nnc(Br)c1[C@@H](O)c1nnc[nH]1 ZINC000236122665 352288822 /nfs/dbraw/zinc/28/88/22/352288822.db2.gz RYXGHWRQMAYLRY-SCSAIBSYSA-N 0 1 259.067 -0.223 10 0 CBAEMN CCOCCN1CCN(CCNS(C)(=O)=O)C[C@H]1C ZINC000245904848 352326580 /nfs/dbraw/zinc/32/65/80/352326580.db2.gz HKOVRNWPXJBNTR-GFCCVEGCSA-N 0 1 293.433 -0.422 10 0 CBAEMN CCNC(=O)NC(=O)CN1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000246309731 352331357 /nfs/dbraw/zinc/33/13/57/352331357.db2.gz CKHGXHQOTXKXDQ-RYUDHWBXSA-N 0 1 298.387 -0.515 10 0 CBAEMN C[C@@H]1CN(CC(=O)N2CCNC2=O)C[C@H]1N1CCOCC1 ZINC000246397421 352332262 /nfs/dbraw/zinc/33/22/62/352332262.db2.gz JGGUOHSWDWOYIL-VXGBXAGGSA-N 0 1 296.371 -0.809 10 0 CBAEMN Cc1nc([C@H]2CN([C@H](C)C(=O)N(C)C)CCO2)n[nH]1 ZINC000246794914 352337921 /nfs/dbraw/zinc/33/79/21/352337921.db2.gz ASWOWFMZVCHZHO-PSASIEDQSA-N 0 1 267.333 -0.037 10 0 CBAEMN CN1CC[C@H](N2CC[C@@H](N3CCOCC3)C2)C1=O ZINC000246907710 352339519 /nfs/dbraw/zinc/33/95/19/352339519.db2.gz IDGWMODFIHGFBM-NEPJUHHUSA-N 0 1 253.346 -0.376 10 0 CBAEMN C[C@H](CO)[N@@H+](C[C@H](C)O)C[C@@H](O)CN1CCCC1=O ZINC000248933288 352357477 /nfs/dbraw/zinc/35/74/77/352357477.db2.gz MWHIOLLBOMXTEO-WOPDTQHZSA-N 0 1 274.361 -0.967 10 0 CBAEMN COC[C@H](N)C(=O)NCC(=O)N1CCc2ccccc2C1 ZINC000262177369 352409182 /nfs/dbraw/zinc/40/91/82/352409182.db2.gz BEWLYBISNCPCDT-ZDUSSCGKSA-N 0 1 291.351 -0.339 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@H](C(=O)N2CCCC2)C1 ZINC000262220245 352411033 /nfs/dbraw/zinc/41/10/33/352411033.db2.gz FPWWQFNCVBSIOL-NWDGAFQWSA-N 0 1 283.372 -0.179 10 0 CBAEMN COC[C@H](N)C(=O)NCCNC(=O)c1ccccc1F ZINC000262214593 352411509 /nfs/dbraw/zinc/41/15/09/352411509.db2.gz FFACRJVDWDSAPL-NSHDSACASA-N 0 1 283.303 -0.355 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H](C(=O)N2CCCC2)C1 ZINC000262220249 352411662 /nfs/dbraw/zinc/41/16/62/352411662.db2.gz FPWWQFNCVBSIOL-VXGBXAGGSA-N 0 1 283.372 -0.179 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(CCOC(C)C)CC1 ZINC000262241410 352412220 /nfs/dbraw/zinc/41/22/20/352412220.db2.gz HTWWYBODORTLOT-GFCCVEGCSA-N 0 1 273.377 -0.471 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H](NC(=O)C(C)C)C1 ZINC000262265588 352413235 /nfs/dbraw/zinc/41/32/35/352413235.db2.gz JWOLKAUSIWMDIG-GHMZBOCLSA-N 0 1 271.361 -0.277 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@H](NC(=O)C(C)C)C1 ZINC000262265597 352413540 /nfs/dbraw/zinc/41/35/40/352413540.db2.gz JWOLKAUSIWMDIG-WDEREUQCSA-N 0 1 271.361 -0.277 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@H](Cn2cccn2)C1 ZINC000262286355 352414461 /nfs/dbraw/zinc/41/44/61/352414461.db2.gz MJCCYNMYNPMZQR-QWRGUYRKSA-N 0 1 268.317 -0.916 10 0 CBAEMN COC[C@@H](N)C(=O)N(C)CC(=O)NCc1ccccc1 ZINC000262289833 352414671 /nfs/dbraw/zinc/41/46/71/352414671.db2.gz MVEQWCMEPYWSRU-GFCCVEGCSA-N 0 1 279.340 -0.265 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H]1CCCN(CC(F)(F)F)C1=O ZINC000262284547 352414693 /nfs/dbraw/zinc/41/46/93/352414693.db2.gz MEGIHJUOHYZCIB-SFYZADRCSA-N 0 1 297.277 -0.370 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H](C(N)=O)c1ccccc1 ZINC000263251472 352441457 /nfs/dbraw/zinc/44/14/57/352441457.db2.gz OYCYTSKYTAFNNI-NXEZZACHSA-N 0 1 251.286 -0.697 10 0 CBAEMN COC[C@H](N)C(=O)NCc1cccc(N(C)C)n1 ZINC000262308801 352415449 /nfs/dbraw/zinc/41/54/49/352415449.db2.gz OTQRIKGVALOKEU-JTQLQIEISA-N 0 1 252.318 -0.263 10 0 CBAEMN COC[C@H](N)C(=O)Nc1ccc(N2CCOCC2)cn1 ZINC000262363079 352418193 /nfs/dbraw/zinc/41/81/93/352418193.db2.gz VVJBTBIMCVDTEE-NSHDSACASA-N 0 1 280.328 -0.170 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@H](c2nnc(C)[nH]2)C1 ZINC000262384425 352418824 /nfs/dbraw/zinc/41/88/24/352418824.db2.gz YGWPCIBUMICVLI-VHSXEESVSA-N 0 1 267.333 -0.207 10 0 CBAEMN COC[C@@H](N)C(=O)NCCNC(=O)c1ccc(OC)cc1 ZINC000262372271 352419569 /nfs/dbraw/zinc/41/95/69/352419569.db2.gz WWJXLJGKTZGMTN-GFCCVEGCSA-N 0 1 295.339 -0.485 10 0 CBAEMN COC[C@H](N)C(=O)NCCC(=O)Nc1ccncc1 ZINC000262368807 352419575 /nfs/dbraw/zinc/41/95/75/352419575.db2.gz WJUPFGCVABXROC-JTQLQIEISA-N 0 1 266.301 -0.500 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H](C)C(=O)NCc1ccccc1 ZINC000262374402 352419610 /nfs/dbraw/zinc/41/96/10/352419610.db2.gz WZRQVMSDTNOONG-ZYHUDNBSSA-N 0 1 279.340 -0.219 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000262396560 352420542 /nfs/dbraw/zinc/42/05/42/352420542.db2.gz ZGXGMVODEFUIGS-NEPJUHHUSA-N 0 1 283.372 -0.275 10 0 CBAEMN COC[C@H](N)C(=O)NCc1ccc(CO)c(F)c1 ZINC000262587412 352427173 /nfs/dbraw/zinc/42/71/73/352427173.db2.gz VQNCWCHLWGFEKW-NSHDSACASA-N 0 1 256.277 -0.092 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000262695949 352431234 /nfs/dbraw/zinc/43/12/34/352431234.db2.gz GGLQVHYWQQVACL-IDKOKCKLSA-N 0 1 283.328 -0.824 10 0 CBAEMN COC[C@@H](N)C(=O)N(CC(N)=O)Cc1ccccc1 ZINC000262006205 352403143 /nfs/dbraw/zinc/40/31/43/352403143.db2.gz BLTVXPUHNPQRJB-LLVKDONJSA-N 0 1 265.313 -0.526 10 0 CBAEMN COCCN1CC[N@@H+](CCC(=O)N2CC[NH2+]CC2)C[C@H]1C ZINC000262065047 352405314 /nfs/dbraw/zinc/40/53/14/352405314.db2.gz JLPVHTQBDAICEX-CQSZACIVSA-N 0 1 298.431 -0.539 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NS(=O)(=O)NC2CC2)C1 ZINC000263506027 352443599 /nfs/dbraw/zinc/44/35/99/352443599.db2.gz VSBNHGNQAUCQMS-UHFFFAOYSA-N 0 1 291.373 -0.490 10 0 CBAEMN CCCN(CCC)C(=O)CN1CCC[C@](O)(C(N)=O)C1 ZINC000312365676 352775167 /nfs/dbraw/zinc/77/51/67/352775167.db2.gz ZXNGPWVCOKZQKO-CQSZACIVSA-N 0 1 285.388 -0.053 10 0 CBAEMN C[C@H](NS(=O)(=O)C[C@H]1CNCCO1)[C@@H]1CCCO1 ZINC000310910333 352763306 /nfs/dbraw/zinc/76/33/06/352763306.db2.gz DXGUYVGFIXUXBG-AXFHLTTASA-N 0 1 278.374 -0.538 10 0 CBAEMN C[C@@H]1CN(C(=O)[C@H]2CCCc3[nH]ncc32)C[C@H](C(N)=O)O1 ZINC000157522047 188323232 /nfs/dbraw/zinc/32/32/32/188323232.db2.gz RKBRCTDJSFLZSH-VDDIYKPWSA-N 0 1 292.339 -0.069 10 0 CBAEMN CO[C@H](C)CS(=O)(=O)N1CCOC[C@H]1c1nnc[nH]1 ZINC000375178298 353755310 /nfs/dbraw/zinc/75/53/10/353755310.db2.gz BSMQSNTYFNJJEC-BDAKNGLRSA-N 0 1 290.345 -0.457 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1C[C@H](C)C[C@H](O)C1 ZINC000401743330 353803203 /nfs/dbraw/zinc/80/32/03/353803203.db2.gz LZHYGYSWUQZYQY-UTLUCORTSA-N 0 1 257.334 -0.077 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1C[C@H](C)C[C@@H](O)C1 ZINC000401743326 353803360 /nfs/dbraw/zinc/80/33/60/353803360.db2.gz LZHYGYSWUQZYQY-KXUCPTDWSA-N 0 1 257.334 -0.077 10 0 CBAEMN O=S(=O)(N1CCCC1)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404190639 353805659 /nfs/dbraw/zinc/80/56/59/353805659.db2.gz LANRNCSLSAMSDH-QWRGUYRKSA-N 0 1 275.374 -0.610 10 0 CBAEMN COCCCNC(=O)CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000404231499 353806598 /nfs/dbraw/zinc/80/65/98/353806598.db2.gz QLMZHBYVTLPDHU-RYUDHWBXSA-N 0 1 271.361 -0.798 10 0 CBAEMN C[C@@H]1CN(S(=O)(=O)C[C@@H]2CNCCO2)C[C@@H](C)O1 ZINC000385684699 353787041 /nfs/dbraw/zinc/78/70/41/353787041.db2.gz GVZDDVJTWMPGAN-MXWKQRLJSA-N 0 1 278.374 -0.586 10 0 CBAEMN CC(C)(C)C(=O)NCC(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000564995279 354725910 /nfs/dbraw/zinc/72/59/10/354725910.db2.gz LCRPMIZAERFHHO-GHMZBOCLSA-N 0 1 283.372 -0.262 10 0 CBAEMN COC(=O)[C@@H]1CCCN(C(=O)C[C@@H]2COCCN2)C1 ZINC000593911805 355229371 /nfs/dbraw/zinc/22/93/71/355229371.db2.gz MFVZYAALKRWJLJ-GHMZBOCLSA-N 0 1 270.329 -0.224 10 0 CBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)NCCNC(C)=O ZINC000038021956 283111760 /nfs/dbraw/zinc/11/17/60/283111760.db2.gz UJPGGWVRWCBLPM-UHFFFAOYSA-N 0 1 259.306 -0.965 10 0 CBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)NCCNC(C)=O ZINC000038021956 283111762 /nfs/dbraw/zinc/11/17/62/283111762.db2.gz UJPGGWVRWCBLPM-UHFFFAOYSA-N 0 1 259.306 -0.965 10 0 CBAEMN CC(C)(C)OC(=O)NCCN1CCN[C@@H](C(N)=O)C1 ZINC000616652215 356106605 /nfs/dbraw/zinc/10/66/05/356106605.db2.gz CLAJSEAJLXCLSW-SECBINFHSA-N 0 1 272.349 -0.730 10 0 CBAEMN NS(=O)(=O)N1C[C@@H](c2c[nH]nn2)Nc2ccccc21 ZINC000616681006 356108913 /nfs/dbraw/zinc/10/89/13/356108913.db2.gz RDLJHGPQIGWQDE-VIFPVBQESA-N 0 1 280.313 -0.019 10 0 CBAEMN CN1CC[C@H]2OCCN(C(=O)C3(O)CCOCC3)[C@H]2C1 ZINC000329191187 283153999 /nfs/dbraw/zinc/15/39/99/283153999.db2.gz QKKVUMUTBFPWBQ-NWDGAFQWSA-N 0 1 284.356 -0.541 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)N[C@H]1CCC[C@@H](O)C1 ZINC000631913007 356922007 /nfs/dbraw/zinc/92/20/07/356922007.db2.gz CBAAXOWSSHWWLJ-AXFHLTTASA-N 0 1 278.374 -0.802 10 0 CBAEMN C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1nncn1C ZINC000631963545 356935931 /nfs/dbraw/zinc/93/59/31/356935931.db2.gz FTJPCEIDTQPGBT-NXEZZACHSA-N 0 1 285.373 -0.328 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@H](C(F)F)CC1 ZINC000634753066 357133559 /nfs/dbraw/zinc/13/35/59/357133559.db2.gz XVZKSOSARLYLSM-YUMQZZPRSA-N 0 1 252.261 -0.157 10 0 CBAEMN Cn1cnc2c1ncnc2N1CC[C@@H]2OCCN[C@H]2C1 ZINC000634809646 357138292 /nfs/dbraw/zinc/13/82/92/357138292.db2.gz XQDPPMLGLJETBR-UWVGGRQHSA-N 0 1 274.328 -0.070 10 0 CBAEMN C[C@](O)(CN1CCC[C@@](O)(C(N)=O)C1)C(F)(F)F ZINC000375465167 291341477 /nfs/dbraw/zinc/34/14/77/291341477.db2.gz HCLBVUMAASPKRE-IUCAKERBSA-N 0 1 270.251 -0.388 10 0 CBAEMN O=C(C[C@@H]1COCCN1)NC[C@@H](O)C(F)(F)F ZINC000236566975 189834548 /nfs/dbraw/zinc/83/45/48/189834548.db2.gz RWFYENBMPYVEDJ-RNFRBKRXSA-N 0 1 256.224 -0.596 10 0 CBAEMN COC[C@@H](N)C(=O)NCCNC(=O)NC1CCCCC1 ZINC000262327072 285225847 /nfs/dbraw/zinc/22/58/47/285225847.db2.gz RDJGCEFJLPRVHO-LLVKDONJSA-N 0 1 286.376 -0.292 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H](C)[C@H](C)N1CCOCC1 ZINC000262353440 285385383 /nfs/dbraw/zinc/38/53/83/285385383.db2.gz UTYOAWOXHNNPBC-DCAQKATOSA-N 0 1 259.350 -0.815 10 0 CBAEMN CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@H](C)O ZINC000005481951 170104038 /nfs/dbraw/zinc/10/40/38/170104038.db2.gz SFVVQRJOGUKCEG-DNVSUFBTSA-N 0 1 299.367 -0.327 10 0 CBAEMN CCCS(=O)(=O)N1CC[NH+]([C@H](C)C(=O)[O-])CC1 ZINC000020180740 171044760 /nfs/dbraw/zinc/04/47/60/171044760.db2.gz YOIJVXLNUHQUMU-SECBINFHSA-N 0 1 264.347 -0.183 10 0 CBAEMN CC(C)[C@@H](C)NC(=O)[C@H](N)CCS(C)(=O)=O ZINC000020523468 171235993 /nfs/dbraw/zinc/23/59/93/171235993.db2.gz IDDIVHSNGMPTHC-RKDXNWHRSA-N 0 1 250.364 -0.091 10 0 CBAEMN CS(=O)(=O)CC[C@@H](N)C(=O)NCc1cccnc1 ZINC000021813501 171330953 /nfs/dbraw/zinc/33/09/53/171330953.db2.gz IPAGSJDMVAMDII-SNVBAGLBSA-N 0 1 271.342 -0.540 10 0 CBAEMN C[C@@H](NCCNS(C)(=O)=O)C(=O)N1CCCC1 ZINC000035207936 172052558 /nfs/dbraw/zinc/05/25/58/172052558.db2.gz NUIHRPQQVIZKSS-SECBINFHSA-N 0 1 263.363 -0.864 10 0 CBAEMN CCC(CC)NC(=O)[C@@H](C)NCCNS(C)(=O)=O ZINC000035207967 172052646 /nfs/dbraw/zinc/05/26/46/172052646.db2.gz FXZYQHRNYCTPHC-SECBINFHSA-N 0 1 279.406 -0.182 10 0 CBAEMN C[C@@H]([NH2+]CC(=O)Nc1sccc1C(N)=O)C(=O)[O-] ZINC000035388330 172170435 /nfs/dbraw/zinc/17/04/35/172170435.db2.gz SGGQPEBCINCXBV-RXMQYKEDSA-N 0 1 271.298 -0.152 10 0 CBAEMN CC(=O)N[C@@H](C)C(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035680840 172352820 /nfs/dbraw/zinc/35/28/20/172352820.db2.gz KOWZUIJTKGECSS-VIFPVBQESA-N 0 1 271.317 -0.870 10 0 CBAEMN CC[N@H+]1CC[C@@H](CNC(=O)NC(=O)/C=C/C(=O)[O-])C1 ZINC000037645034 173592626 /nfs/dbraw/zinc/59/26/26/173592626.db2.gz DXKCHSDQYJCBRB-NWALNABHSA-N 0 1 269.301 -0.205 10 0 CBAEMN C[C@H](CNc1c(N)n(C)c(=O)[nH]c1=O)N1CCCCC1 ZINC000038029235 174019656 /nfs/dbraw/zinc/01/96/56/174019656.db2.gz FZSHZCBGEVGUNH-SECBINFHSA-N 0 1 281.360 -0.058 10 0 CBAEMN CS(=O)(=O)CCCN[C@@H]1CCS(=O)(=O)C1 ZINC000038047805 174058975 /nfs/dbraw/zinc/05/89/75/174058975.db2.gz RBBWGOVDWSSTBZ-MRVPVSSYSA-N 0 1 255.361 -0.802 10 0 CBAEMN CCCN1C(=O)C[C@H](NC[C@H]2CCS(=O)(=O)C2)C1=O ZINC000038083831 174093466 /nfs/dbraw/zinc/09/34/66/174093466.db2.gz TWCSMMWSLPSVFA-ZJUUUORDSA-N 0 1 288.369 -0.452 10 0 CBAEMN CCN1C(=O)C[C@H](NC[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000038083828 174093517 /nfs/dbraw/zinc/09/35/17/174093517.db2.gz FZNJMEOHXBOFJZ-IUCAKERBSA-N 0 1 274.342 -0.842 10 0 CBAEMN CC(C)N(CCCO)C(=O)[C@H](N)CCS(C)(=O)=O ZINC000038099679 174114798 /nfs/dbraw/zinc/11/47/98/174114798.db2.gz ZIGDJDQQRAJINP-SNVBAGLBSA-N 0 1 280.390 -0.632 10 0 CBAEMN O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC[NH2+]1 ZINC000040439688 174263195 /nfs/dbraw/zinc/26/31/95/174263195.db2.gz BEPSGCXDIVACBU-BDAKNGLRSA-N 0 1 252.274 -0.726 10 0 endogenous,in-man CBAEMN C[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)c1nn[n-]n1 ZINC000044932158 175280504 /nfs/dbraw/zinc/28/05/04/175280504.db2.gz FAWRWBXEUNZOQZ-WCBMZHEXSA-N 0 1 260.301 -0.053 10 0 CBAEMN CCn1c(CN)nnc1S[C@H]1CC(=O)N(C)C1=O ZINC000071375009 176140156 /nfs/dbraw/zinc/14/01/56/176140156.db2.gz DTIZPJPIWODHQN-LURJTMIESA-N 0 1 269.330 -0.394 10 0 CBAEMN CCCn1c(CN)nnc1S[C@H]1CC(=O)N(C)C1=O ZINC000071375432 176140807 /nfs/dbraw/zinc/14/08/07/176140807.db2.gz PNTIQFIXZMKZHP-ZETCQYMHSA-N 0 1 283.357 -0.004 10 0 CBAEMN CCN(CC(=O)NC[C@H](O)CN1CCOCC1)C1CC1 ZINC000132798088 544462233 /nfs/dbraw/zinc/46/22/33/544462233.db2.gz RURWNEVFNBPAMH-ZDUSSCGKSA-N 0 1 285.388 -0.720 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000167840181 544478451 /nfs/dbraw/zinc/47/84/51/544478451.db2.gz MEOQEYMWKAFEOY-NWDGAFQWSA-N 0 1 271.361 -0.717 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)NCC(=O)N1CCCC1)C(C)C ZINC000183656698 544483406 /nfs/dbraw/zinc/48/34/06/544483406.db2.gz XKNSQIRQZOCCKX-CYBMUJFWSA-N 0 1 298.387 -0.915 10 0 CBAEMN CS(=O)(=O)c1cccnc1NC[C@H]1COCCN1 ZINC000235063533 544503685 /nfs/dbraw/zinc/50/36/85/544503685.db2.gz HQRCKQHWFKSKGO-VIFPVBQESA-N 0 1 271.342 -0.115 10 0 CBAEMN CCN1CCCC[C@H]1C(=O)NC[C@@H](O)CN1CCOCC1 ZINC000245608191 544510471 /nfs/dbraw/zinc/51/04/71/544510471.db2.gz KRQBWCKROQNMFQ-KGLIPLIRSA-N 0 1 299.415 -0.330 10 0 CBAEMN CCn1ncnc1CN[C@H]1CCC[N@@H+](CCO)C1 ZINC000384448819 544574947 /nfs/dbraw/zinc/57/49/47/544574947.db2.gz ASFJNUIMWVMGQW-NSHDSACASA-N 0 1 253.350 -0.156 10 0 CBAEMN CS(=O)(=O)NCCC(=O)N1CCN2CCCC[C@H]2C1 ZINC000195041857 419557789 /nfs/dbraw/zinc/55/77/89/419557789.db2.gz VHPXEPRRVWHCON-NSHDSACASA-N 0 1 289.401 -0.378 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)NC(=O)NC(C)(C)C)C(C)C ZINC000183668552 419511029 /nfs/dbraw/zinc/51/10/29/419511029.db2.gz PHDMOKHGJHTECE-SNVBAGLBSA-N 0 1 286.376 -0.029 10 0 CBAEMN CCN1CC[C@H](N2CC[C@@H]3OCCN[C@H]3C2)C1=O ZINC000662286954 419576525 /nfs/dbraw/zinc/57/65/25/419576525.db2.gz UVTZAMXWCFSZTG-SRVKXCTJSA-N 0 1 253.346 -0.330 10 0 CBAEMN CCN1CC[C@H](N2CC[C@H]3OCCN[C@@H]3C2)C1=O ZINC000662286952 419577989 /nfs/dbraw/zinc/57/79/89/419577989.db2.gz UVTZAMXWCFSZTG-GRYCIOLGSA-N 0 1 253.346 -0.330 10 0 CBAEMN O=C(NC[C@@H]1CN2CCN1CCC2)[C@H]1CC(F)(F)CN1 ZINC000662906274 419769389 /nfs/dbraw/zinc/76/93/89/419769389.db2.gz LMQWDBUTAMONON-GHMZBOCLSA-N 0 1 288.342 -0.510 10 0 CBAEMN CO[C@@H]1CS(=O)(=O)C[C@@H]1Nc1ncnc2[nH]cnc21 ZINC000664268896 419894309 /nfs/dbraw/zinc/89/43/09/419894309.db2.gz VMYLKZSKPREUCR-NKWVEPMBSA-N 0 1 283.313 -0.423 10 0 CBAEMN O=C(CCN1C[C@@H](F)C[C@H]1CO)N1CCOCC1 ZINC000364620269 420043156 /nfs/dbraw/zinc/04/31/56/420043156.db2.gz CRCTZINAGPWVBN-QWRGUYRKSA-N 0 1 260.309 -0.360 10 0 CBAEMN C[C@H](C(=O)N1CCC(C)CC1)N1CCC[C@](O)(C(N)=O)C1 ZINC000367490603 420108331 /nfs/dbraw/zinc/10/83/31/420108331.db2.gz VONVLYNHUBSMLT-IUODEOHRSA-N 0 1 297.399 -0.054 10 0 CBAEMN C[C@@H](C(=O)NC1CCCC1)N1CCC[C@](O)(C(N)=O)C1 ZINC000370533165 420179921 /nfs/dbraw/zinc/17/99/21/420179921.db2.gz JHWXHFCDRIRQQD-IINYFYTJSA-N 0 1 283.372 -0.254 10 0 CBAEMN c1nc2ncnc(N3CC[C@H]4OCCN[C@@H]4C3)c2[nH]1 ZINC000404226325 420223621 /nfs/dbraw/zinc/22/36/21/420223621.db2.gz NPDPKXQZPCBYPD-RKDXNWHRSA-N 0 1 260.301 -0.080 10 0 CBAEMN Cc1cc(NC(=O)CN2CC[C@@H]3OCCN[C@H]3C2)no1 ZINC000404185189 420224008 /nfs/dbraw/zinc/22/40/08/420224008.db2.gz JFFJQEQPAQMCAS-QWRGUYRKSA-N 0 1 280.328 -0.016 10 0 CBAEMN C[C@H]1CC[C@H](O)CN1CC(=O)N1CCN(C)CC1 ZINC000399150941 420218110 /nfs/dbraw/zinc/21/81/10/420218110.db2.gz GAXXUTFUFQLVFB-RYUDHWBXSA-N 0 1 255.362 -0.394 10 0 CBAEMN CCCNS(=O)(=O)N1C[C@@H](OC)[C@H](c2cn[nH]n2)C1 ZINC000657145474 420347932 /nfs/dbraw/zinc/34/79/32/420347932.db2.gz KCCOVUBXLHGEHH-WCBMZHEXSA-N 0 1 289.361 -0.537 10 0 CBAEMN CCCCS(=O)(=O)N1CCS(=O)(=O)[C@@H](CN)C1 ZINC000675074320 544924825 /nfs/dbraw/zinc/92/48/25/544924825.db2.gz FJBTYRVHZYPSTH-VIFPVBQESA-N 0 1 284.403 -0.826 10 0 CBAEMN C[C@H]1CNC(=O)CC[N@H+]1Cc1c[nH]nc1C(=O)[O-] ZINC000071752802 260273527 /nfs/dbraw/zinc/27/35/27/260273527.db2.gz WTKPIGADJLGYJX-ZETCQYMHSA-N 0 1 252.274 -0.182 10 0 CBAEMN CCNC(=O)CN1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000246222679 276258291 /nfs/dbraw/zinc/25/82/91/276258291.db2.gz ZRRWVLPVVMKEQT-RYUDHWBXSA-N 0 1 255.362 -0.225 10 0 CBAEMN CS(=O)(=O)c1cnn(-c2cncc(CN)n2)c1 ZINC000725242080 545082933 /nfs/dbraw/zinc/08/29/33/545082933.db2.gz DRTVRVMDNSQOCY-UHFFFAOYSA-N 0 1 253.287 -0.476 10 0 CBAEMN CS(=O)(=O)c1cnn(C[C@@H](O)CN2CCCC2)c1 ZINC000725250984 545083301 /nfs/dbraw/zinc/08/33/01/545083301.db2.gz BXAKCIGHSPIUHU-JTQLQIEISA-N 0 1 273.358 -0.257 10 0 CBAEMN C[C@@H](C(=O)N1CC([NH2+]C2COC2)C1)[C@H](C)C(=O)[O-] ZINC000725262809 545083634 /nfs/dbraw/zinc/08/36/34/545083634.db2.gz UEOHOUUSSMWJTL-SFYZADRCSA-N 0 1 256.302 -0.458 10 0 CBAEMN O=C1C[C@@H](N2CCN(CCO)CC2)C[C@@H](C(F)(F)F)N1 ZINC000725263246 545083817 /nfs/dbraw/zinc/08/38/17/545083817.db2.gz ZFYHWCLAIUTKQV-UWVGGRQHSA-N 0 1 295.305 -0.194 10 0 CBAEMN CNC(=O)c1cccc(CCNC(=O)[C@H](N)COC)c1 ZINC000262174545 277018833 /nfs/dbraw/zinc/01/88/33/277018833.db2.gz AZAYOAPKECIZSE-GFCCVEGCSA-N 0 1 279.340 -0.321 10 0 CBAEMN CC1(C)[C@@H]2OCCC[C@@H]2[C@@]1(N)C(=O)N[C@@H]1CCCNC1=O ZINC000228913588 278434907 /nfs/dbraw/zinc/43/49/07/278434907.db2.gz AAXFPKJUDVXKEU-MYQWFSQQSA-N 0 1 295.383 -0.086 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)[C@@H]2CC(=O)N(C)C2)C1 ZINC000262767605 279059069 /nfs/dbraw/zinc/05/90/69/279059069.db2.gz GQMOHTCJQKHANK-KPPDAEKUSA-N 0 1 297.355 -0.482 10 0 CBAEMN Cc1nccc(N(C)C[C@H](O)CN2CCN(C)CC2)n1 ZINC000301406338 279164319 /nfs/dbraw/zinc/16/43/19/279164319.db2.gz UVMJTOANJKOVQP-ZDUSSCGKSA-N 0 1 279.388 -0.170 10 0 CBAEMN CC[C@H](O)CN1CCN([C@H](C)C(=O)N(C)C)CC1 ZINC000174072211 288111919 /nfs/dbraw/zinc/11/19/19/288111919.db2.gz UGZZUDKDDVYHSA-NEPJUHHUSA-N 0 1 257.378 -0.148 10 0 CBAEMN CC(C)N(C(=O)CN1CCC[C@@](O)(C(N)=O)C1)C(C)C ZINC000312598332 279279657 /nfs/dbraw/zinc/27/96/57/279279657.db2.gz FKPGNQOUMXIRMB-AWEZNQCLSA-N 0 1 285.388 -0.056 10 0 CBAEMN CC[C@H]1CN(CC(=O)N(C)C)CCN1C[C@H](C)O ZINC000247393985 281161070 /nfs/dbraw/zinc/16/10/70/281161070.db2.gz XNARNMGKCRZCGW-RYUDHWBXSA-N 0 1 257.378 -0.148 10 0 CBAEMN C[C@@H]1COCCN1S(=O)(=O)c1ccnc(NN)c1 ZINC000038009082 288349090 /nfs/dbraw/zinc/34/90/90/288349090.db2.gz PWLNPRKJSDBGHQ-MRVPVSSYSA-N 0 1 272.330 -0.223 10 0 CBAEMN C[C@H](C(=O)N(C)C)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000247057471 289243532 /nfs/dbraw/zinc/24/35/32/289243532.db2.gz FQOXUABERQDFGS-GRYCIOLGSA-N 0 1 257.378 -0.150 10 0 CBAEMN COC[C@H](N)C(=O)N1CCCN(C(=O)C(C)C)CC1 ZINC000262395289 293116564 /nfs/dbraw/zinc/11/65/64/293116564.db2.gz ZDJFDMLTDFIYGZ-NSHDSACASA-N 0 1 271.361 -0.323 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCCC[C@@H]1C ZINC000262241480 293117703 /nfs/dbraw/zinc/11/77/03/293117703.db2.gz HUNILMWFGCHGKI-DCAQKATOSA-N 0 1 271.361 -0.134 10 0 CBAEMN NC(=O)[C@@H]1COCCN1C(=O)c1[nH]nc2ccccc21 ZINC000158163571 295119481 /nfs/dbraw/zinc/11/94/81/295119481.db2.gz NUDJIEMYRUEQII-JTQLQIEISA-N 0 1 274.280 -0.111 10 0 CBAEMN NC(=O)[C@@H]1COCCN1C(=O)c1c(O)cccc1F ZINC000131213854 303307246 /nfs/dbraw/zinc/30/72/46/303307246.db2.gz FQJZGNPHZWCJCN-QMMMGPOBSA-N 0 1 268.244 -0.142 10 0 CBAEMN NC(=O)[C@H]1COCCN1C(=O)[C@H]1CCCc2[nH]ncc21 ZINC000091783578 303333536 /nfs/dbraw/zinc/33/35/36/303333536.db2.gz IQRCYAHGVUIGCW-GZMMTYOYSA-N 0 1 278.312 -0.458 10 0 CBAEMN O=C(CN1CSCC1=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000578014309 327295256 /nfs/dbraw/zinc/29/52/56/327295256.db2.gz IQOGBMMLHJGJPI-VHSXEESVSA-N 0 1 285.369 -0.891 10 0 CBAEMN CC[C@H](O)CN1CCN(CC(=O)Nc2nncs2)CC1 ZINC000173458475 335134995 /nfs/dbraw/zinc/13/49/95/335134995.db2.gz IVPVHGZFBAWSDD-JTQLQIEISA-N 0 1 299.400 -0.135 10 0 CBAEMN CCCCNC(=O)CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000403968795 334553625 /nfs/dbraw/zinc/55/36/25/334553625.db2.gz AOPOWYXRNSRRDJ-RYUDHWBXSA-N 0 1 255.362 -0.035 10 0 CBAEMN C[C@H]1[C@@H](O)CCCN1CC(=O)NC(=O)NC1CC1 ZINC000384847420 336132813 /nfs/dbraw/zinc/13/28/13/336132813.db2.gz AVDNFZWTLNTASF-WPRPVWTQSA-N 0 1 255.318 -0.180 10 0 CBAEMN C[C@@H]1[C@H](O)CCCN1CC(=O)N1CCN(C)CC1 ZINC000384862579 336133159 /nfs/dbraw/zinc/13/31/59/336133159.db2.gz DQTNHDWTEURSIK-VXGBXAGGSA-N 0 1 255.362 -0.394 10 0 CBAEMN Cc1cnc(N(C)CC(=O)N2CCNCC2)nc1C ZINC000386686003 336177320 /nfs/dbraw/zinc/17/73/20/336177320.db2.gz QURZVPCUZMKRHW-UHFFFAOYSA-N 0 1 263.345 -0.039 10 0 CBAEMN CC[C@@H](C)N1CCN(C(=O)c2nc(N)n[nH]2)CC1 ZINC000055169839 522118432 /nfs/dbraw/zinc/11/84/32/522118432.db2.gz UYJMEHCNORLXQD-MRVPVSSYSA-N 0 1 252.322 -0.057 10 0 CBAEMN CC(C)CNCc1nnnn1[C@]1(C)CCS(=O)(=O)C1 ZINC000054747534 519749077 /nfs/dbraw/zinc/74/90/77/519749077.db2.gz ZLTCHLDUIHTMMA-LLVKDONJSA-N 0 1 287.389 -0.048 10 0 CBAEMN CC(C)[C@H](C)NC(=O)CNCCNS(C)(=O)=O ZINC000049307908 519812400 /nfs/dbraw/zinc/81/24/00/519812400.db2.gz MDQOCROCUKQUCR-VIFPVBQESA-N 0 1 265.379 -0.714 10 0 CBAEMN CC[N@H+](CC(=O)N1CCOCC1)C[C@@H](C)C(=O)[O-] ZINC000061220204 520314601 /nfs/dbraw/zinc/31/46/01/520314601.db2.gz KFETWPKJNBALIF-SNVBAGLBSA-N 0 1 258.318 -0.112 10 0 CBAEMN CCC[C@H](C)NC(=O)CNCCNS(C)(=O)=O ZINC000049287879 521045981 /nfs/dbraw/zinc/04/59/81/521045981.db2.gz UTLBFMYWWQECPG-VIFPVBQESA-N 0 1 265.379 -0.570 10 0 CBAEMN COCC[C@H](NC(=O)N[C@@H]1CC[N@@H+](C)C1)C(=O)[O-] ZINC000052787600 521962823 /nfs/dbraw/zinc/96/28/23/521962823.db2.gz BCJDCCNHPMHEGW-BDAKNGLRSA-N 0 1 259.306 -0.521 10 0 CBAEMN COCCCNC(=O)CNCCCS(C)(=O)=O ZINC000049282914 523326428 /nfs/dbraw/zinc/32/64/28/523326428.db2.gz ORNLPIQUSBTFRH-UHFFFAOYSA-N 0 1 266.363 -0.837 10 0 CBAEMN COCCN([C@H](C)C1CC1)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054493417 523781457 /nfs/dbraw/zinc/78/14/57/523781457.db2.gz SZZQHYHAMYCYMO-ADEWGFFLSA-N 0 1 276.402 -0.142 10 0 CBAEMN CN[C@H](C(=O)N(C)[C@H]1CCOC1)c1cnn(C)c1 ZINC000262032368 536379303 /nfs/dbraw/zinc/37/93/03/536379303.db2.gz AOMWCYXGGOKOKN-QWRGUYRKSA-N 0 1 252.318 -0.072 10 0 CBAEMN C[N@H+]1CC[C@H](Cn2c(=O)[nH]nc2SCC(=O)[O-])C1 ZINC000061591780 523982294 /nfs/dbraw/zinc/98/22/94/523982294.db2.gz UGJOZVYPTGFKOT-ZETCQYMHSA-N 0 1 272.330 -0.300 10 0 CBAEMN Cc1nnc(CN2CCC[N@@H+](CC(=O)[O-])CC2)n1C ZINC000061146209 526336880 /nfs/dbraw/zinc/33/68/80/526336880.db2.gz GVUQFVPYEQLYPH-UHFFFAOYSA-N 0 1 267.333 -0.284 10 0 CBAEMN Cc1nnc(CN[C@H](C)CN2CCOCC2)n1C ZINC000049504686 526344873 /nfs/dbraw/zinc/34/48/73/526344873.db2.gz DLCKAUPDVUEWTN-SNVBAGLBSA-N 0 1 253.350 -0.066 10 0 CBAEMN Cn1cc[nH+]c1N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000050605131 527443864 /nfs/dbraw/zinc/44/38/64/527443864.db2.gz IRJMODXGMKTAGJ-MRVPVSSYSA-N 0 1 273.314 -0.502 10 0 CBAEMN O=C([O-])CCC1CC[NH+]([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000050926555 527574805 /nfs/dbraw/zinc/57/48/05/527574805.db2.gz POBIEHZSWUCOIC-MNOVXSKESA-N 0 1 291.369 -0.279 10 0 CBAEMN O=C([O-])CCC1CC[NH+]([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000050926556 527575440 /nfs/dbraw/zinc/57/54/40/527575440.db2.gz POBIEHZSWUCOIC-QWRGUYRKSA-N 0 1 291.369 -0.279 10 0 CBAEMN COC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)[O-])cc1 ZINC000001529885 560181189 /nfs/dbraw/zinc/18/11/89/560181189.db2.gz VBDFIILFQPTRLI-VIFPVBQESA-N 0 1 275.282 -0.089 10 0 in-vitro CBAEMN CSC[C@H]1O[C@@H](c2[nH]nc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000005115820 560200689 /nfs/dbraw/zinc/20/06/89/560200689.db2.gz MKHSXTZLSSHHQZ-LFAOKBQASA-N 0 1 297.340 -0.540 10 0 in-vitro,metabolite CBAEMN CC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[NH3+] ZINC000013514281 560218168 /nfs/dbraw/zinc/21/81/68/560218168.db2.gz CWRILEGKIAOYKP-SSDOTTSWSA-N 0 1 257.179 -0.997 10 0 in-vitro CBAEMN CC(C)[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000014439797 571705863 /nfs/dbraw/zinc/70/58/63/571705863.db2.gz VLDVBZICYBVQHB-BDAKNGLRSA-N 0 1 254.290 -0.495 10 0 endogenous,in-man CBAEMN CN(C)C(C)(C)CNC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125010291 582120532 /nfs/dbraw/zinc/12/05/32/582120532.db2.gz FABRZLAYKQROOJ-JTQLQIEISA-N 0 1 291.417 -0.781 10 0 CBAEMN CC(=O)N[C@@H]1CCCN(C(=O)C[C@H]2COCCN2)C1 ZINC000129018090 582122751 /nfs/dbraw/zinc/12/27/51/582122751.db2.gz HHTFIOQHMVZQMB-NEPJUHHUSA-N 0 1 269.345 -0.508 10 0 CBAEMN [NH3+][C@H](CCC(=O)[O-])c1nc(N2CCOCC2)no1 ZINC000757199050 582305286 /nfs/dbraw/zinc/30/52/86/582305286.db2.gz GMDXSXKRYDBOEX-SSDOTTSWSA-N 0 1 256.262 -0.229 10 0 CBAEMN CN(C)[C@@H]1CN(C(=O)c2cn(C)cn2)C[C@@H]1n1ccnn1 ZINC000862940263 583827480 /nfs/dbraw/zinc/82/74/80/583827480.db2.gz OUYMQGSOCQJCAB-NEPJUHHUSA-N 0 1 289.343 -0.361 10 0 CBAEMN CCn1[n-]nnc1=NC(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000888340016 584493547 /nfs/dbraw/zinc/49/35/47/584493547.db2.gz XYHSETLYHICFOQ-SNVBAGLBSA-N 0 1 279.348 -0.183 10 0 CBAEMN CN(CC(=O)N1CCC[C@@H]1c1nn[nH]n1)C(=O)C1CC1 ZINC000900392134 584802297 /nfs/dbraw/zinc/80/22/97/584802297.db2.gz MOXJAMGRVXDVQK-SECBINFHSA-N 0 1 278.316 -0.268 10 0 CBAEMN CC[C@@H]1CN(C(=O)[C@H](O)C(C)(C)O)CCN1C[C@@H](C)O ZINC000900866345 584830706 /nfs/dbraw/zinc/83/07/06/584830706.db2.gz FFHQAARUPHMEEK-UTUOFQBUSA-N 0 1 288.388 -0.578 10 0 CBAEMN CS[C@@H]1CC[C@@H]1N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000700731709 656177037 /nfs/dbraw/zinc/17/70/37/656177037.db2.gz NJNFTMBPXKSIBK-JQCXWYLXSA-N 0 1 251.373 -0.372 10 0 CBAEMN CCCNC(=O)NC(=O)CN1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000094996794 656061921 /nfs/dbraw/zinc/06/19/21/656061921.db2.gz WJABKAYGCSGQIT-VHSXEESVSA-N 0 1 285.344 -0.037 10 0 CBAEMN COC(=O)[C@H]1CN(CC(=O)N2CCOCC2)C[C@@H]1C ZINC000094996227 656062037 /nfs/dbraw/zinc/06/20/37/656062037.db2.gz BIDQZVKJIYLKEY-QWRGUYRKSA-N 0 1 270.329 -0.414 10 0 CBAEMN COCCCNC(=O)CN1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000095015418 656062293 /nfs/dbraw/zinc/06/22/93/656062293.db2.gz MNOHAQBYGTZCBJ-MNOVXSKESA-N 0 1 272.345 -0.120 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCCN(c2ncccn2)C1 ZINC000159243107 656077345 /nfs/dbraw/zinc/07/73/45/656077345.db2.gz IFRNWNWEQHSSHM-GHMZBOCLSA-N 0 1 279.344 -0.465 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CCCN(c2ncccn2)C1 ZINC000159243196 656077376 /nfs/dbraw/zinc/07/73/76/656077376.db2.gz IFRNWNWEQHSSHM-QWRGUYRKSA-N 0 1 279.344 -0.465 10 0 CBAEMN C[C@@H]1CN(C(=O)CN2CC[C@H](CCO)C2)CCO1 ZINC000252893683 656123844 /nfs/dbraw/zinc/12/38/44/656123844.db2.gz RHZSGNZOMSPWDW-VXGBXAGGSA-N 0 1 256.346 -0.062 10 0 CBAEMN CCCC(=O)N[C@@H]1CCCN(C(=O)[C@H](N)COC)C1 ZINC000262308008 656130470 /nfs/dbraw/zinc/13/04/70/656130470.db2.gz OSBYEMKQAPUNCC-GHMZBOCLSA-N 0 1 271.361 -0.133 10 0 CBAEMN CCCNS(=O)(=O)NC1CC([N@@H+](CC)CC(=O)[O-])C1 ZINC000263495517 656134513 /nfs/dbraw/zinc/13/45/13/656134513.db2.gz QOLWQHWVMLPCPY-UHFFFAOYSA-N 0 1 293.389 -0.242 10 0 CBAEMN COC(=O)/C(C)=C\CN1CCC[C@](O)(C(N)=O)C1 ZINC000310938004 656145260 /nfs/dbraw/zinc/14/52/60/656145260.db2.gz VJCVQSHSGHXGHJ-TWLAMCEISA-N 0 1 256.302 -0.582 10 0 CBAEMN CC[C@@H](C)[C@@H](CN[C@@H]1CS(=O)(=O)C[C@H]1O)OC ZINC000700606482 656176835 /nfs/dbraw/zinc/17/68/35/656176835.db2.gz KTMTZYKKCHPNMV-GWOFURMSSA-N 0 1 265.375 -0.205 10 0 CBAEMN Cc1cc(OCC(=O)N2CC[C@@H]3OCCN[C@H]3C2)no1 ZINC000701390024 656179193 /nfs/dbraw/zinc/17/91/93/656179193.db2.gz HMMNMSAVCNDJEV-QWRGUYRKSA-N 0 1 281.312 -0.049 10 0 CBAEMN COC[C@]1(C(=O)N[C@H]2CCO[C@@H]2C)CNCCO1 ZINC000710704860 656199975 /nfs/dbraw/zinc/19/99/75/656199975.db2.gz XAFBWDXBSNOSQG-SCVCMEIPSA-N 0 1 258.318 -0.715 10 0 CBAEMN COC[C@@]1(C(=O)NC[C@H](O)C(F)(F)F)CNCCO1 ZINC000710749116 656200442 /nfs/dbraw/zinc/20/04/42/656200442.db2.gz WVGLEKTYDQYTJQ-IONNQARKSA-N 0 1 286.250 -0.969 10 0 CBAEMN COC[C@@]1(C(=O)N(C)C[C@H]2CCCO2)CNCCO1 ZINC000710787508 656202101 /nfs/dbraw/zinc/20/21/01/656202101.db2.gz GHHZWPRPWVAOJW-DGCLKSJQSA-N 0 1 272.345 -0.371 10 0 CBAEMN COC[C@]1(C(=O)N2C[C@H](C)O[C@@H](C)C2)CNCCO1 ZINC000710791594 656202527 /nfs/dbraw/zinc/20/25/27/656202527.db2.gz YBZINIIOUYYEMC-GVXVVHGQSA-N 0 1 272.345 -0.373 10 0 CBAEMN COC[C@@]1(C(=O)[O-])CCC[N@H+]1CCn1cnnn1 ZINC000712585342 656210297 /nfs/dbraw/zinc/21/02/97/656210297.db2.gz FWIAIWPZUHYXRN-SNVBAGLBSA-N 0 1 255.278 -0.761 10 0 CBAEMN COCC1CC(NC(=O)[C@@]2(COC)CNCCO2)C1 ZINC000713976802 656214379 /nfs/dbraw/zinc/21/43/79/656214379.db2.gz FVUINFSAWHSBNV-XIVSLSHWSA-N 0 1 272.345 -0.467 10 0 CBAEMN Nc1ccc2[nH]cc(S(=O)(=O)NCc3nn[nH]n3)c2c1 ZINC000085377982 805432959 /nfs/dbraw/zinc/43/29/59/805432959.db2.gz OKJQMPONEQCYKC-UHFFFAOYSA-N 0 1 293.312 -0.258 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1ncncc1Cl ZINC000097848084 529828204 /nfs/dbraw/zinc/82/82/04/529828204.db2.gz OJRUIOOWRYENLZ-UHFFFAOYSA-N 0 1 269.736 -0.002 10 0 CBAEMN CCOCCN1CCN(CC(=O)NC(N)=O)C[C@@H]1CC ZINC000105837616 186075192 /nfs/dbraw/zinc/07/51/92/186075192.db2.gz FUDXQCCEIXISMF-NSHDSACASA-N 0 1 286.376 -0.386 10 0 CBAEMN COCCN1CCN(CCN2C(=O)CCC2=O)C[C@H]1C ZINC000105833620 186075536 /nfs/dbraw/zinc/07/55/36/186075536.db2.gz DUEKUAVYWXBGLM-GFCCVEGCSA-N 0 1 283.372 -0.212 10 0 CBAEMN CC[C@H]1CN(CC(=O)N2CCOCC2)CCN1CCOC ZINC000105835954 186076133 /nfs/dbraw/zinc/07/61/33/186076133.db2.gz FTLLFNHTVNIHHO-AWEZNQCLSA-N 0 1 299.415 -0.112 10 0 CBAEMN COCCNCC(=O)N[C@H](C)C(=O)N1CCCCC1 ZINC000092495721 180397862 /nfs/dbraw/zinc/39/78/62/180397862.db2.gz HAUGUJREUNHSRY-LLVKDONJSA-N 0 1 271.361 -0.260 10 0 CBAEMN Cc1ccc2nc([C@@H](O)[C@@H](O)[C@@H](O)CO)[nH]c2c1 ZINC000017148361 351346072 /nfs/dbraw/zinc/34/60/72/351346072.db2.gz QYMKMZDWSYJGFV-DCAQKATOSA-N 0 1 252.270 -0.381 10 0 CBAEMN CN1C(=O)CC[C@H](Nc2ncnc3[nH]cnc32)C1=O ZINC000090031664 351736033 /nfs/dbraw/zinc/73/60/33/351736033.db2.gz SIGQFLIDCKXJHU-LURJTMIESA-N 0 1 260.257 -0.088 10 0 CBAEMN CN(CC(=O)NC(N)=O)[C@@H]1CCCN(c2cccnn2)C1 ZINC000105802726 351792264 /nfs/dbraw/zinc/79/22/64/351792264.db2.gz QGCMRKMUQRTOJA-SNVBAGLBSA-N 0 1 292.343 -0.428 10 0 CBAEMN CCCN(CC(=O)N(C)C)C[C@H](O)CN1CCCC1=O ZINC000111684799 351804983 /nfs/dbraw/zinc/80/49/83/351804983.db2.gz NBDLMELAPAHYBD-LBPRGKRZSA-N 0 1 285.388 -0.230 10 0 CBAEMN C[C@H](O)C1CCN(CC(=O)N2CCN(C)CC2)CC1 ZINC000093173408 351758374 /nfs/dbraw/zinc/75/83/74/351758374.db2.gz BSFCZZWRVIDBQF-LBPRGKRZSA-N 0 1 269.389 -0.147 10 0 CBAEMN O=C(C(=O)N1CCN2CCCC[C@@H]2C1)N1CCNCC1 ZINC000094442495 351764401 /nfs/dbraw/zinc/76/44/01/351764401.db2.gz MZZJFRJSVLRLSN-GFCCVEGCSA-N 0 1 280.372 -0.885 10 0 CBAEMN COC(=O)CCNC(=O)CN1CC[C@@H](c2cnn(C)c2)C1 ZINC000116321358 351821879 /nfs/dbraw/zinc/82/18/79/351821879.db2.gz PIMNSRHBHOHDPF-LLVKDONJSA-N 0 1 294.355 -0.111 10 0 CBAEMN COC[C@H](N)C(=O)NCCC(=O)N1CCCCC1 ZINC000124144252 187124209 /nfs/dbraw/zinc/12/42/09/187124209.db2.gz IYTPWPVZMARGRO-JTQLQIEISA-N 0 1 257.334 -0.521 10 0 CBAEMN Cc1cc2c(NCC(=O)N3CCNCC3)nccn2n1 ZINC000129737942 351874066 /nfs/dbraw/zinc/87/40/66/351874066.db2.gz SSHIJUGORDRCLU-UHFFFAOYSA-N 0 1 274.328 -0.119 10 0 CBAEMN C[NH+]1CCN(C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)[O-])CC1 ZINC000145042345 351927226 /nfs/dbraw/zinc/92/72/26/351927226.db2.gz JUQMLSGOTNKJKI-ZRUFSTJUSA-N 0 1 268.313 -0.361 10 0 CBAEMN CN(C)C(=O)[C@H]1CCCN1CCN1C(=O)CCC1=O ZINC000154945608 351948088 /nfs/dbraw/zinc/94/80/88/351948088.db2.gz OMGAKXKWJXIDRW-SNVBAGLBSA-N 0 1 267.329 -0.312 10 0 CBAEMN CC[C@H](O)CN1CCN(Cc2nccc(N)n2)CC1 ZINC000135105444 351912145 /nfs/dbraw/zinc/91/21/45/351912145.db2.gz MKGQYIOXOFRAMG-NSHDSACASA-N 0 1 265.361 -0.053 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(Cc2ccccn2)CC1 ZINC000159302569 351962656 /nfs/dbraw/zinc/96/26/56/351962656.db2.gz OMPWVDROAFBZQB-ZDUSSCGKSA-N 0 1 278.356 -0.301 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(CC(F)(F)F)CC1 ZINC000159832703 351967315 /nfs/dbraw/zinc/96/73/15/351967315.db2.gz JGNUSCRWBVUXPZ-MRVPVSSYSA-N 0 1 269.267 -0.333 10 0 CBAEMN O=c1[nH]cnc(-n2cncn2)c1I ZINC000166539291 351987763 /nfs/dbraw/zinc/98/77/63/351987763.db2.gz KRHQJLLUPXWBSQ-UHFFFAOYSA-N 0 1 289.036 -0.045 10 0 CBAEMN N[C@@H](C(=O)N1CCO[C@H](CO)C1)c1ccccc1 ZINC000167129172 351988560 /nfs/dbraw/zinc/98/85/60/351988560.db2.gz RBZZLPQAQWMTAL-NWDGAFQWSA-N 0 1 250.298 -0.094 10 0 CBAEMN CCOC(=O)N[C@@H]1CCCN(C(=O)[C@@H](N)COC)C1 ZINC000167881998 351990359 /nfs/dbraw/zinc/99/03/59/351990359.db2.gz WGJHQFCRVJYCIF-ZJUUUORDSA-N 0 1 273.333 -0.303 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1ncc(Cl)cn1 ZINC000168050288 351991297 /nfs/dbraw/zinc/99/12/97/351991297.db2.gz XOHYZEQIMDJBLG-UHFFFAOYSA-N 0 1 269.736 -0.002 10 0 CBAEMN NC(=O)NC(=O)CCCN1CCO[C@@H](Cn2cccn2)C1 ZINC000171607526 352013694 /nfs/dbraw/zinc/01/36/94/352013694.db2.gz MIWXMVHYCBWCKT-LLVKDONJSA-N 0 1 295.343 -0.441 10 0 CBAEMN C[C@@H]1CN(CC(=O)N2CCOCC2)C[C@@H]1N1CCOCC1 ZINC000177242214 352071080 /nfs/dbraw/zinc/07/10/80/352071080.db2.gz LBWGYWYXNPOWMU-KGLIPLIRSA-N 0 1 297.399 -0.502 10 0 CBAEMN CC(C)CN(CC(N)=O)C[C@H](O)CN1CCCC1=O ZINC000171883205 352017610 /nfs/dbraw/zinc/01/76/10/352017610.db2.gz UBBFXDIHIHNCIL-NSHDSACASA-N 0 1 271.361 -0.587 10 0 CBAEMN C[C@H]1CN(CC(=O)N2CCNC2=O)C[C@@H]1N1CCOCC1 ZINC000177276075 352073098 /nfs/dbraw/zinc/07/30/98/352073098.db2.gz JGGUOHSWDWOYIL-RYUDHWBXSA-N 0 1 296.371 -0.809 10 0 CBAEMN Cc1nc([C@@H]2CN(S(=O)(=O)C3CC3)CCO2)n[nH]1 ZINC000173733892 352040352 /nfs/dbraw/zinc/04/03/52/352040352.db2.gz UGNYDDIQIKOKEJ-VIFPVBQESA-N 0 1 272.330 -0.021 10 0 CBAEMN COCC(=O)NC1CN(C(=O)c2cc(C)[nH]n2)C1 ZINC000185237370 352117662 /nfs/dbraw/zinc/11/76/62/352117662.db2.gz FMDVKIGOLQDSOP-UHFFFAOYSA-N 0 1 252.274 -0.695 10 0 CBAEMN CO[C@H](C)CS(=O)(=O)N1CC[C@H](N(C)C)C1 ZINC000195218796 352223487 /nfs/dbraw/zinc/22/34/87/352223487.db2.gz NOYNILPHXKPNEK-ZJUUUORDSA-N 0 1 250.364 -0.013 10 0 CBAEMN Cc1cnn(CCNC(=O)C[C@H]2COCCN2)c1 ZINC000235937418 352288202 /nfs/dbraw/zinc/28/82/02/352288202.db2.gz PCINONCUMHLUSS-NSHDSACASA-N 0 1 252.318 -0.314 10 0 CBAEMN COC(=O)[C@@H]1C[C@H]1C(=O)N(C)C[C@H](C)c1nn[nH]n1 ZINC000248423572 352351505 /nfs/dbraw/zinc/35/15/05/352351505.db2.gz FMKLHSLATCIMMX-XLPZGREQSA-N 0 1 267.289 -0.429 10 0 CBAEMN C[C@@H]1C[N@H+]([C@@H]2CCNC2=O)C[C@H]1N1CCOCC1 ZINC000245685443 352324267 /nfs/dbraw/zinc/32/42/67/352324267.db2.gz MURDTKPIRQQJTB-IJLUTSLNSA-N 0 1 253.346 -0.473 10 0 CBAEMN C[C@@H]1CN([C@@H]2CCNC2=O)C[C@H]1N1CCOCC1 ZINC000245685443 352324270 /nfs/dbraw/zinc/32/42/70/352324270.db2.gz MURDTKPIRQQJTB-IJLUTSLNSA-N 0 1 253.346 -0.473 10 0 CBAEMN CCC[C@H](NC(=O)[C@H]1C[C@H]1C(=O)OC)c1nn[nH]n1 ZINC000246071070 352327118 /nfs/dbraw/zinc/32/71/18/352327118.db2.gz DCLOGDWFOBKMEC-RNJXMRFFSA-N 0 1 267.289 -0.034 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)CCn2ccnn2)C[C@H]1C ZINC000246688923 352337213 /nfs/dbraw/zinc/33/72/13/352337213.db2.gz JHRQWWMTWHCLSA-NEPJUHHUSA-N 0 1 281.360 -0.418 10 0 CBAEMN COCCOCCC(=O)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000246932584 352340129 /nfs/dbraw/zinc/34/01/29/352340129.db2.gz ZMHTZTSPOSCHSB-OLZOCXBDSA-N 0 1 288.388 -0.047 10 0 CBAEMN COC(=O)CNC(=O)CN1CCN2CCCC[C@H]2C1 ZINC000247037538 352342984 /nfs/dbraw/zinc/34/29/84/352342984.db2.gz YQRRVHBGBBHDDY-NSHDSACASA-N 0 1 269.345 -0.554 10 0 CBAEMN C[C@H]1CN2CCC[C@H]2CN1C(=O)NCCS(C)(=O)=O ZINC000247216612 352344569 /nfs/dbraw/zinc/34/45/69/352344569.db2.gz MDTGVLSPWUYNLX-QWRGUYRKSA-N 0 1 289.401 -0.091 10 0 CBAEMN CC(C)CCNC(=O)[C@H](C)N1C[C@@H](O)C[C@@H]1CO ZINC000249285007 352363350 /nfs/dbraw/zinc/36/33/50/352363350.db2.gz IDQCJVBAJHZZBQ-TUAOUCFPSA-N 0 1 258.362 -0.035 10 0 CBAEMN CC(C)N1CCC[C@H](N2C[C@@H](O)C[C@@H]2CO)C1=O ZINC000249370607 352364192 /nfs/dbraw/zinc/36/41/92/352364192.db2.gz WRPVDYBHRLYVTN-WOPDTQHZSA-N 0 1 256.346 -0.187 10 0 CBAEMN CO[C@H](C)CS(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000249582127 352369331 /nfs/dbraw/zinc/36/93/31/352369331.db2.gz NOYNILPHXKPNEK-NXEZZACHSA-N 0 1 250.364 -0.013 10 0 CBAEMN CN1CCO[C@H](CN[C@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000252549414 352378384 /nfs/dbraw/zinc/37/83/84/352378384.db2.gz NSKUMNXUPHULAX-MNOVXSKESA-N 0 1 267.329 -0.804 10 0 CBAEMN O=C(CN1CC[C@@H](CCO)C1)NC[C@H]1CCCO1 ZINC000252895774 352380239 /nfs/dbraw/zinc/38/02/39/352380239.db2.gz ZUVCAFXPLJMUFY-NWDGAFQWSA-N 0 1 256.346 -0.014 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000262165437 352408608 /nfs/dbraw/zinc/40/86/08/352408608.db2.gz AIEMGLFLNCMACX-OLZOCXBDSA-N 0 1 296.371 -0.299 10 0 CBAEMN COC[C@H](N)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1 ZINC000262192636 352410288 /nfs/dbraw/zinc/41/02/88/352410288.db2.gz CKZZIVDCKBZGEV-NSHDSACASA-N 0 1 291.311 -0.517 10 0 CBAEMN COC[C@@H](N)C(=O)NCCc1cn2c(n1)CCCC2 ZINC000262194518 352410377 /nfs/dbraw/zinc/41/03/77/352410377.db2.gz CNZYVLBHSVFPJH-LLVKDONJSA-N 0 1 266.345 -0.148 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(Cc2c(C)noc2C)CC1 ZINC000262225767 352411468 /nfs/dbraw/zinc/41/14/68/352411468.db2.gz GEBKDBKNQPJENN-CYBMUJFWSA-N 0 1 296.371 -0.091 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(=O)Nc1ccccc1 ZINC000262254198 352412420 /nfs/dbraw/zinc/41/24/20/352412420.db2.gz IWFBPFFXOUYVRZ-SNVBAGLBSA-N 0 1 251.286 -0.285 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(C(=O)c2ccccn2)CC1 ZINC000262279558 352413169 /nfs/dbraw/zinc/41/31/69/352413169.db2.gz LPBADKFUSVWPIC-LLVKDONJSA-N 0 1 292.339 -0.660 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(Cc2cnn(C)c2)CC1 ZINC000262272682 352413499 /nfs/dbraw/zinc/41/34/99/352413499.db2.gz KPSFWHOVRBBMPV-GFCCVEGCSA-N 0 1 281.360 -0.962 10 0 CBAEMN CCc1nsc(N2CCN(C(=O)[C@@H](N)COC)CC2)n1 ZINC000262298087 352414591 /nfs/dbraw/zinc/41/45/91/352414591.db2.gz NPGKZHLFUHRUFI-VIFPVBQESA-N 0 1 299.400 -0.277 10 0 CBAEMN COC[C@H](N)C(=O)NCC(=O)N1CCc2ccccc21 ZINC000262311026 352415155 /nfs/dbraw/zinc/41/51/55/352415155.db2.gz BVAHEMJASUPRKI-NSHDSACASA-N 0 1 277.324 -0.334 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN([C@H](C)CC(=O)OC)CC1 ZINC000262320883 352416551 /nfs/dbraw/zinc/41/65/51/352416551.db2.gz QITVMZLADRAMHI-MNOVXSKESA-N 0 1 287.360 -0.944 10 0 CBAEMN COC[C@H](N)C(=O)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000262347710 352417039 /nfs/dbraw/zinc/41/70/39/352417039.db2.gz UDVOAWJEPZAZSX-JTQLQIEISA-N 0 1 271.361 -0.182 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(c2cccnn2)CC1 ZINC000262344691 352417585 /nfs/dbraw/zinc/41/75/85/352417585.db2.gz TVYYQDWLUVHLFE-SNVBAGLBSA-N 0 1 265.317 -0.901 10 0 CBAEMN COC[C@H](N)C(=O)N1CCCN(Cc2cnn(C)c2)CC1 ZINC000262350093 352417871 /nfs/dbraw/zinc/41/78/71/352417871.db2.gz UIRMXUFIOCPPEQ-ZDUSSCGKSA-N 0 1 295.387 -0.572 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CCC[C@H](C(=O)N(C)C)C1 ZINC000262351234 352418123 /nfs/dbraw/zinc/41/81/23/352418123.db2.gz ULLNJXXSEGYWJH-AXFHLTTASA-N 0 1 271.361 -0.277 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000262387054 352419551 /nfs/dbraw/zinc/41/95/51/352419551.db2.gz YMVYEXZZFLBWTF-VXGBXAGGSA-N 0 1 282.344 -0.607 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000262387046 352419624 /nfs/dbraw/zinc/41/96/24/352419624.db2.gz YMVYEXZZFLBWTF-NEPJUHHUSA-N 0 1 282.344 -0.607 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(C(=O)C(C)(C)C)CC1 ZINC000262169933 352408195 /nfs/dbraw/zinc/40/81/95/352408195.db2.gz APDHFDPWUWDERS-SNVBAGLBSA-N 0 1 271.361 -0.323 10 0 CBAEMN O=c1nc(Cn2ccnc2I)[nH][nH]1 ZINC000306890094 352753615 /nfs/dbraw/zinc/75/36/15/352753615.db2.gz YJNJPWMILKBRTA-UHFFFAOYSA-N 0 1 291.052 -0.053 10 0 CBAEMN NC(=O)[C@@]1(O)CCCN(c2ncnc3[nH]cnc32)C1 ZINC000311594847 352768848 /nfs/dbraw/zinc/76/88/48/352768848.db2.gz FAWMGPJNRHBXCM-LLVKDONJSA-N 0 1 262.273 -0.831 10 0 CBAEMN CCCCCNC(=O)[C@H](C)[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000312332591 352773797 /nfs/dbraw/zinc/77/37/97/352773797.db2.gz UNDGQSWSIBKHCP-SMDDNHRTSA-N 0 1 285.388 -0.007 10 0 CBAEMN CCCCCNC(=O)[C@H](C)N1CCC[C@](O)(C(N)=O)C1 ZINC000312332591 352773802 /nfs/dbraw/zinc/77/38/02/352773802.db2.gz UNDGQSWSIBKHCP-SMDDNHRTSA-N 0 1 285.388 -0.007 10 0 CBAEMN CSCCCN1C[C@@H](O)[C@H]([N@@H+](C)CC(=O)[O-])C1 ZINC000328608135 352783900 /nfs/dbraw/zinc/78/39/00/352783900.db2.gz YEFQIFUAFJOUGW-NXEZZACHSA-N 0 1 262.375 -0.199 10 0 CBAEMN CSCCC[N@@H+]1C[C@@H](O)[C@H](N(C)CC(=O)[O-])C1 ZINC000328608135 352783902 /nfs/dbraw/zinc/78/39/02/352783902.db2.gz YEFQIFUAFJOUGW-NXEZZACHSA-N 0 1 262.375 -0.199 10 0 CBAEMN CSCCC[N@H+]1C[C@@H](O)[C@H](N(C)CC(=O)[O-])C1 ZINC000328608135 352783904 /nfs/dbraw/zinc/78/39/04/352783904.db2.gz YEFQIFUAFJOUGW-NXEZZACHSA-N 0 1 262.375 -0.199 10 0 CBAEMN CCO[C@@H]1C[C@](N)(C(=O)N[C@@H]2CCCNC2=O)C1(C)C ZINC000157174666 188302567 /nfs/dbraw/zinc/30/25/67/188302567.db2.gz ZOKSTGOUWRTYJJ-RULNRJAQSA-N 0 1 283.372 -0.086 10 0 CBAEMN CC(C)[C@@H](C)NS(=O)(=O)C[C@H]1CNCCO1 ZINC000381201011 353783032 /nfs/dbraw/zinc/78/30/32/353783032.db2.gz BSMMCPVKXDHIQY-NXEZZACHSA-N 0 1 250.364 -0.061 10 0 CBAEMN Cc1c(CN[C@H]2CCN(S(C)(=O)=O)C2)cnn1C ZINC000400208661 353800519 /nfs/dbraw/zinc/80/05/19/353800519.db2.gz DTJMKDRRQIKVBN-NSHDSACASA-N 0 1 272.374 -0.148 10 0 CBAEMN C[C@@H]1C[C@@H](O)CN(CC(=O)NC[C@H]2CCCO2)C1 ZINC000401748839 353803227 /nfs/dbraw/zinc/80/32/27/353803227.db2.gz PBZFHEXSIICKSU-IJLUTSLNSA-N 0 1 256.346 -0.016 10 0 CBAEMN C[C@@H]1C[C@@H](O)CN(CC(=O)NC(=O)NC2CC2)C1 ZINC000401726426 353803467 /nfs/dbraw/zinc/80/34/67/353803467.db2.gz BMSISUXMWQLNIT-PSASIEDQSA-N 0 1 255.318 -0.323 10 0 CBAEMN CN(C(=O)CN1CC[C@H]2OCCN[C@H]2C1)C1CC1 ZINC000404000279 353804786 /nfs/dbraw/zinc/80/47/86/353804786.db2.gz MTVQFXRYYATVLA-NWDGAFQWSA-N 0 1 253.346 -0.330 10 0 CBAEMN CC[C@H](C)NC(=O)CN1CC[C@H]2OCCN[C@@H]2C1 ZINC000403981907 353804836 /nfs/dbraw/zinc/80/48/36/353804836.db2.gz GEHWGWWPGULNFP-QJPTWQEYSA-N 0 1 255.362 -0.036 10 0 CBAEMN CCCNC(=O)NC(=O)CN1CC[C@H]2OCCN[C@H]2C1 ZINC000403972280 353804844 /nfs/dbraw/zinc/80/48/44/353804844.db2.gz BWGPXMDVZXXVAY-WDEREUQCSA-N 0 1 284.360 -0.715 10 0 CBAEMN Cc1n[nH]cc1C(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000403977736 353804877 /nfs/dbraw/zinc/80/48/77/353804877.db2.gz DVDQJDMJQWVJHM-GHMZBOCLSA-N 0 1 250.302 -0.079 10 0 CBAEMN O=C(CN1CC[C@H]2OCCN[C@@H]2C1)N1CCCC1 ZINC000403999893 353805117 /nfs/dbraw/zinc/80/51/17/353805117.db2.gz MPBSEKNJUVXTBB-VXGBXAGGSA-N 0 1 253.346 -0.329 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@H]2C1)NC(=O)NC1CC1 ZINC000404166212 353805613 /nfs/dbraw/zinc/80/56/13/353805613.db2.gz WDJWLQLDUMIGSS-QWRGUYRKSA-N 0 1 282.344 -0.963 10 0 CBAEMN O=C(N1CCOCC1)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404232112 353806292 /nfs/dbraw/zinc/80/62/92/353806292.db2.gz QVMAYKOJNSEOMS-WDEREUQCSA-N 0 1 255.318 -0.499 10 0 CBAEMN O=C(N1CCOCC1)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404232105 353806621 /nfs/dbraw/zinc/80/66/21/353806621.db2.gz QVMAYKOJNSEOMS-GHMZBOCLSA-N 0 1 255.318 -0.499 10 0 CBAEMN CC1CC(C(=O)N(C)CC(=O)N2CCNCC2)C1 ZINC000583990974 355026602 /nfs/dbraw/zinc/02/66/02/355026602.db2.gz GCYQHTYIIQYOLX-UHFFFAOYSA-N 0 1 253.346 -0.077 10 0 CBAEMN COC[C@]1(C(=O)[O-])CCC[N@H+]1CCC(=O)NC(N)=O ZINC000591655751 355105454 /nfs/dbraw/zinc/10/54/54/355105454.db2.gz YZJIDYHNWODEHZ-NSHDSACASA-N 0 1 273.289 -0.863 10 0 CBAEMN COC[C@H](N)C(=O)Nc1nc(CC(=O)OC)cs1 ZINC000592017573 355125962 /nfs/dbraw/zinc/12/59/62/355125962.db2.gz HUGUHVXXTBQILV-ZETCQYMHSA-N 0 1 273.314 -0.229 10 0 CBAEMN CCOC(=O)C[C@H](O)CN(C)C[C@@H]1CN(C)CCO1 ZINC000599289311 355476664 /nfs/dbraw/zinc/47/66/64/355476664.db2.gz COCBACBTQJXPQA-RYUDHWBXSA-N 0 1 274.361 -0.437 10 0 CBAEMN CN1CC[C@H](N2CC[C@H](N3CCOCC3)C2)C1=O ZINC000173952645 283118889 /nfs/dbraw/zinc/11/88/89/283118889.db2.gz IDGWMODFIHGFBM-RYUDHWBXSA-N 0 1 253.346 -0.376 10 0 CBAEMN NS(=O)(=O)N1CCc2ccccc2[C@@H]1c1c[nH]nn1 ZINC000616681226 356108872 /nfs/dbraw/zinc/10/88/72/356108872.db2.gz WVFMPZIZKOHJNI-LLVKDONJSA-N 0 1 279.325 -0.044 10 0 CBAEMN NS(=O)(=O)N1CCN[C@H](c2ccccc2CCO)C1 ZINC000616601060 356101726 /nfs/dbraw/zinc/10/17/26/356101726.db2.gz FEVMEMRBSCJYKL-LBPRGKRZSA-N 0 1 285.369 -0.629 10 0 CBAEMN NS(=O)(=O)N1CCNC[C@@H]1c1cc2ccccc2nn1 ZINC000616636246 356103533 /nfs/dbraw/zinc/10/35/33/356103533.db2.gz SZVKUMYLDDLXEE-GFCCVEGCSA-N 0 1 293.352 -0.220 10 0 CBAEMN NS(=O)(=O)N1CCN[C@H](c2ccc(CCO)cc2)C1 ZINC000616635163 356104183 /nfs/dbraw/zinc/10/41/83/356104183.db2.gz NGAFXJCGWZNVKX-LBPRGKRZSA-N 0 1 285.369 -0.629 10 0 CBAEMN C[C@H](C(=O)N1CCOC[C@@H]1c1nnc[nH]1)N1CCOCC1 ZINC000329144184 202204257 /nfs/dbraw/zinc/20/42/57/202204257.db2.gz MSNVVOWSVXQAMM-GHMZBOCLSA-N 0 1 295.343 -0.575 10 0 CBAEMN CN(C[C@H]1CN(C)CCO1)S(=O)(=O)c1ncc[nH]1 ZINC000632631943 357013414 /nfs/dbraw/zinc/01/34/14/357013414.db2.gz MFGCKZVFVLVKRC-SECBINFHSA-N 0 1 274.346 -0.639 10 0 CBAEMN C[C@]1(C(=O)N2CC[C@H](N3CCOCC3)C2)CNCCO1 ZINC000638073619 357411219 /nfs/dbraw/zinc/41/12/19/357411219.db2.gz FQCITEJYCXARNU-GXTWGEPZSA-N 0 1 283.372 -0.702 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1c(Br)cnn1C ZINC000638875705 357540029 /nfs/dbraw/zinc/54/00/29/357540029.db2.gz LHTGZKFWSQVULA-SSDOTTSWSA-N 0 1 291.149 -0.228 10 0 CBAEMN CCCCOC[C@@H](O)CN1CCN(C)C[C@@H]1CO ZINC000639872195 357615938 /nfs/dbraw/zinc/61/59/38/357615938.db2.gz OMNPISDFYGEJTC-OLZOCXBDSA-N 0 1 260.378 -0.228 10 0 CBAEMN CO[C@@H]1COC[C@@H](CNCc2cn(C)cn2)[C@@H]1O ZINC000643585454 357789745 /nfs/dbraw/zinc/78/97/45/357789745.db2.gz MEWZYMFIQYYHHN-JLLWLGSASA-N 0 1 255.318 -0.468 10 0 CBAEMN Cn1nncc1CNC[C@H]1CN(C2CC2)CCO1 ZINC000329288653 202268309 /nfs/dbraw/zinc/26/83/09/202268309.db2.gz QAPFJUJOCWKNCX-LBPRGKRZSA-N 0 1 251.334 -0.232 10 0 CBAEMN COC(=O)CNC(=O)[C@H](C)N[C@@H](CO)c1ccccc1 ZINC000183656482 189365004 /nfs/dbraw/zinc/36/50/04/189365004.db2.gz AHHWYJFFVPVLIX-JQWIXIFHSA-N 0 1 280.324 -0.013 10 0 CBAEMN COC(=O)CNC(=O)[C@@H](C)N[C@@H](CO)c1ccccc1 ZINC000183656498 189365324 /nfs/dbraw/zinc/36/53/24/189365324.db2.gz AHHWYJFFVPVLIX-PWSUYJOCSA-N 0 1 280.324 -0.013 10 0 CBAEMN C[C@H](CNc1nc2[nH]ncc2c(=O)[nH]1)N1CCOCC1 ZINC000106464281 372785113 /nfs/dbraw/zinc/78/51/13/372785113.db2.gz GDAYXYKNDWDUFA-MRVPVSSYSA-N 0 1 278.316 -0.221 10 0 CBAEMN COc1cc(C)nc(NCC(=O)N2CCNCC2)n1 ZINC000164155552 372824589 /nfs/dbraw/zinc/82/45/89/372824589.db2.gz VDOBRQXGHCQYDB-UHFFFAOYSA-N 0 1 265.317 -0.363 10 0 CBAEMN NC(=O)c1cccc(C[N@H+]2C[C@H](O)C[C@@H]2CO)c1 ZINC000179175151 372842735 /nfs/dbraw/zinc/84/27/35/372842735.db2.gz ZLTXTJDAJXXCFE-VXGBXAGGSA-N 0 1 250.298 -0.287 10 0 CBAEMN NC(=O)c1cccc(CN2C[C@H](O)C[C@@H]2CO)c1 ZINC000179175151 372842738 /nfs/dbraw/zinc/84/27/38/372842738.db2.gz ZLTXTJDAJXXCFE-VXGBXAGGSA-N 0 1 250.298 -0.287 10 0 CBAEMN Cc1cccn2c(=O)cc(C[N@H+]3C[C@H](O)C[C@@H]3CO)nc12 ZINC000179178868 372843123 /nfs/dbraw/zinc/84/31/23/372843123.db2.gz BVIUVIFZTVAONP-CHWSQXEVSA-N 0 1 289.335 -0.070 10 0 CBAEMN Cc1cccn2c(=O)cc(CN3C[C@H](O)C[C@@H]3CO)nc12 ZINC000179178868 372843126 /nfs/dbraw/zinc/84/31/26/372843126.db2.gz BVIUVIFZTVAONP-CHWSQXEVSA-N 0 1 289.335 -0.070 10 0 CBAEMN NC(=O)c1ccc(C[N@H+]2C[C@H](O)C[C@@H]2CO)cc1 ZINC000179172170 372843735 /nfs/dbraw/zinc/84/37/35/372843735.db2.gz WECHLIRBSACANL-VXGBXAGGSA-N 0 1 250.298 -0.287 10 0 CBAEMN CCOCCN1CCN(Cc2nnn(C)n2)C[C@H]1C ZINC000248762350 372894048 /nfs/dbraw/zinc/89/40/48/372894048.db2.gz JYGDUKFFVIELCQ-LLVKDONJSA-N 0 1 268.365 -0.247 10 0 CBAEMN CO[C@@]1(C(=O)N2CCC[C@H](c3nn[nH]n3)C2)CCOC1 ZINC000530453964 374080049 /nfs/dbraw/zinc/08/00/49/374080049.db2.gz HARQKTJZRXBLJU-CABZTGNLSA-N 0 1 281.316 -0.289 10 0 CBAEMN COCCCNC(=O)C[N@@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643878553 374455727 /nfs/dbraw/zinc/45/57/27/374455727.db2.gz XTWKHLQLGYZCQK-CYBMUJFWSA-N 0 1 288.344 -0.295 10 0 CBAEMN COCCCNC(=O)C[N@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643878553 374455735 /nfs/dbraw/zinc/45/57/35/374455735.db2.gz XTWKHLQLGYZCQK-CYBMUJFWSA-N 0 1 288.344 -0.295 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@@H](C(F)(F)F)C1 ZINC000646054193 374737257 /nfs/dbraw/zinc/73/72/57/374737257.db2.gz OGFVGVBOVKAAMF-RNFRBKRXSA-N 0 1 256.224 -0.250 10 0 CBAEMN CCN(CC)C(=O)[C@H]1CCCN1C(=O)[C@@H](N)COC ZINC000262256277 284552102 /nfs/dbraw/zinc/55/21/02/284552102.db2.gz JBMZIKBYWBRLSP-WDEREUQCSA-N 0 1 271.361 -0.181 10 0 CBAEMN CCN1CCN(C(=O)[C@@H](NC)c2cnn(C)c2)CC1 ZINC000262344128 190053412 /nfs/dbraw/zinc/05/34/12/190053412.db2.gz FUMUKUUEGPYCTI-LBPRGKRZSA-N 0 1 265.361 -0.155 10 0 CBAEMN CN[C@H](C(=O)N1CCO[C@@H](C)C1)c1cnn(C)c1 ZINC000262175233 190050266 /nfs/dbraw/zinc/05/02/66/190050266.db2.gz KNJVBVOQSNPVAK-ONGXEEELSA-N 0 1 252.318 -0.072 10 0 CBAEMN CC[N@H+]1CCC[C@H]1CN(C)CCS(=O)(=O)CC(=O)[O-] ZINC000261582623 285274124 /nfs/dbraw/zinc/27/41/24/285274124.db2.gz GSIOMFQTNZISBQ-NSHDSACASA-N 0 1 292.401 -0.098 10 0 CBAEMN CC[C@@H](O)CN1CCN([C@H](C)C(=O)N(C)C)CC1 ZINC000174072222 286943603 /nfs/dbraw/zinc/94/36/03/286943603.db2.gz UGZZUDKDDVYHSA-VXGBXAGGSA-N 0 1 257.378 -0.148 10 0 CBAEMN O=c1[nH]cnc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c21 ZINC000005973821 170164615 /nfs/dbraw/zinc/16/46/15/170164615.db2.gz AFNHHLILYQEHKK-BDAKNGLRSA-N 0 1 264.285 -0.964 10 0 investigational CBAEMN C[C@@H](C[NH+]1CCN(S(C)(=O)=O)CC1)C(=O)[O-] ZINC000020183698 171046769 /nfs/dbraw/zinc/04/67/69/171046769.db2.gz SEXKPUIVCNRGAU-QMMMGPOBSA-N 0 1 250.320 -0.716 10 0 CBAEMN O=C([C@@H]1CCCO1)N1CCC[C@@H]1C(=O)N1CCNCC1 ZINC000020184160 171047129 /nfs/dbraw/zinc/04/71/29/171047129.db2.gz ZUVZEXDKBHSEDY-NEPJUHHUSA-N 0 1 281.356 -0.412 10 0 CBAEMN CC[N@H+]1CCC[C@@H]1CNS(=O)(=O)CC(=O)[O-] ZINC000020245113 171098409 /nfs/dbraw/zinc/09/84/09/171098409.db2.gz DOEQKEIQYHKASY-MRVPVSSYSA-N 0 1 250.320 -0.525 10 0 CBAEMN C[NH+]1CCN(C(=O)Cn2ccc(C(=O)[O-])n2)CC1 ZINC000020320176 171148735 /nfs/dbraw/zinc/14/87/35/171148735.db2.gz SKVIFSLLMSSGBH-UHFFFAOYSA-N 0 1 252.274 -0.645 10 0 CBAEMN CC(C)[C@H](C)NC(=O)[C@H](N)CCS(C)(=O)=O ZINC000020523469 171236064 /nfs/dbraw/zinc/23/60/64/171236064.db2.gz IDDIVHSNGMPTHC-DTWKUNHWSA-N 0 1 250.364 -0.091 10 0 CBAEMN NC(=O)[C@@H]1CCC[N@@H+](CCn2cc(C(=O)[O-])nn2)C1 ZINC000020596768 171265473 /nfs/dbraw/zinc/26/54/73/171265473.db2.gz ASFOKQDRGBQYKO-MRVPVSSYSA-N 0 1 267.289 -0.826 10 0 CBAEMN CCNC(=O)NC(=O)[C@@H](C)NCC(=O)NC(C)C ZINC000035140935 172007788 /nfs/dbraw/zinc/00/77/88/172007788.db2.gz MRUPDAAACOJZPD-MRVPVSSYSA-N 0 1 258.322 -0.665 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)NCC(=O)NC(C)C ZINC000035140937 172008401 /nfs/dbraw/zinc/00/84/01/172008401.db2.gz MRUPDAAACOJZPD-QMMMGPOBSA-N 0 1 258.322 -0.665 10 0 CBAEMN COCCCNC(=O)[C@@H](C)NCC(=O)NC(C)C ZINC000035207164 172051834 /nfs/dbraw/zinc/05/18/34/172051834.db2.gz CDEXHQAMJALREL-SNVBAGLBSA-N 0 1 259.350 -0.358 10 0 CBAEMN CS(=O)(=O)NCCNc1cc(C(=O)[O-])cc[nH+]1 ZINC000035207883 172052564 /nfs/dbraw/zinc/05/25/64/172052564.db2.gz ALTOEXIXSCQSCE-UHFFFAOYSA-N 0 1 259.287 -0.259 10 0 CBAEMN CCCCCNC(=O)[C@H](C)NCCNS(C)(=O)=O ZINC000035207960 172052600 /nfs/dbraw/zinc/05/26/00/172052600.db2.gz IHKSTCOSUOSEEZ-JTQLQIEISA-N 0 1 279.406 -0.180 10 0 CBAEMN CCC[C@H](C)NC(=O)[C@H](C)NCCNS(C)(=O)=O ZINC000035207972 172052685 /nfs/dbraw/zinc/05/26/85/172052685.db2.gz OFUBCKWLUBAFCJ-UWVGGRQHSA-N 0 1 279.406 -0.182 10 0 CBAEMN CCN(CC)C(=O)[C@H](C)NCCNS(C)(=O)=O ZINC000035207978 172053015 /nfs/dbraw/zinc/05/30/15/172053015.db2.gz JICJUAZEUJJSRW-VIFPVBQESA-N 0 1 265.379 -0.618 10 0 CBAEMN CCN(CC(=O)NC(C)C)C(=O)C[NH2+]CC(=O)[O-] ZINC000035384875 172166995 /nfs/dbraw/zinc/16/69/95/172166995.db2.gz GIJRTUCUSODMMN-UHFFFAOYSA-N 0 1 259.306 -0.966 10 0 CBAEMN O=C([O-])CC[NH+]1CCN(C(=O)c2cc[nH]n2)CC1 ZINC000035680910 172352431 /nfs/dbraw/zinc/35/24/31/172352431.db2.gz NGTDTLZNGVYKOA-UHFFFAOYSA-N 0 1 252.274 -0.358 10 0 CBAEMN Cn1cc(C(=O)N2CC[NH+](CCC(=O)[O-])CC2)cn1 ZINC000035686909 172354393 /nfs/dbraw/zinc/35/43/93/172354393.db2.gz UYESANVTOMKZLE-UHFFFAOYSA-N 0 1 266.301 -0.347 10 0 CBAEMN C[C@H](NC(=O)C(=O)N1CCNCC1)c1ccccn1 ZINC000035695537 172364314 /nfs/dbraw/zinc/36/43/14/172364314.db2.gz TVILIHBSHZQTCH-JTQLQIEISA-N 0 1 262.313 -0.309 10 0 CBAEMN CN(C)C(=O)CN(C)CCCn1cc(N)ccc1=O ZINC000037269776 173081524 /nfs/dbraw/zinc/08/15/24/173081524.db2.gz JMCRDEUUAPYXLC-UHFFFAOYSA-N 0 1 266.345 -0.159 10 0 CBAEMN CN(C)C(=O)CN(C)CCC(=O)N(C)CCC(N)=S ZINC000037270930 173082604 /nfs/dbraw/zinc/08/26/04/173082604.db2.gz AJAZYHKUDSLAON-UHFFFAOYSA-N 0 1 288.417 -0.469 10 0 CBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000038021915 174002213 /nfs/dbraw/zinc/00/22/13/174002213.db2.gz SJZOQLAXHVILEB-SNVBAGLBSA-N 0 1 285.344 -0.493 10 0 CBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000038021915 174002216 /nfs/dbraw/zinc/00/22/16/174002216.db2.gz SJZOQLAXHVILEB-SNVBAGLBSA-N 0 1 285.344 -0.493 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1ncccc1C(N)=O ZINC000038031632 174026023 /nfs/dbraw/zinc/02/60/23/174026023.db2.gz UDPXPLPHMBKSQH-UHFFFAOYSA-N 0 1 277.328 -0.952 10 0 CBAEMN CC[C@H](C)NC(=O)CNCCCS(C)(=O)=O ZINC000038048255 174058964 /nfs/dbraw/zinc/05/89/64/174058964.db2.gz NUVYNUJBFCDEPZ-VIFPVBQESA-N 0 1 250.364 -0.075 10 0 CBAEMN O=C1C[C@@H](NC[C@@H]2COCCO2)C(=O)N1C1CC1 ZINC000038061284 174072140 /nfs/dbraw/zinc/07/21/40/174072140.db2.gz GOAXNKQHQHFHPW-NXEZZACHSA-N 0 1 254.286 -0.719 10 0 CBAEMN CC(C)N(CCCO)C(=O)[C@@H](N)CCS(C)(=O)=O ZINC000038099680 174114835 /nfs/dbraw/zinc/11/48/35/174114835.db2.gz ZIGDJDQQRAJINP-JTQLQIEISA-N 0 1 280.390 -0.632 10 0 CBAEMN CN(C)C(=O)CCNC(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000171902060 335084227 /nfs/dbraw/zinc/08/42/27/335084227.db2.gz DNSIBCNYZCXJEG-LLVKDONJSA-N 0 1 268.361 -0.046 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(C[C@H]2CCCO2)CC1 ZINC000167840382 544479338 /nfs/dbraw/zinc/47/93/38/544479338.db2.gz MEOQEYMWKAFEOY-VXGBXAGGSA-N 0 1 271.361 -0.717 10 0 CBAEMN COC[C@H](N)C(=O)N1CCCC[C@@H]1CNC(N)=O ZINC000262008870 544517233 /nfs/dbraw/zinc/51/72/33/544517233.db2.gz BUDDNSQTERIUEU-BDAKNGLRSA-N 0 1 258.322 -0.991 10 0 CBAEMN CS(=O)(=O)NCCC(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000195328637 419561736 /nfs/dbraw/zinc/56/17/36/419561736.db2.gz FGPJWWQPMPFWDL-SNVBAGLBSA-N 0 1 275.374 -0.768 10 0 CBAEMN CCNS(=O)(=O)N1CCN(C[C@@H](C)O)[C@@H](CC)C1 ZINC000178815180 419507295 /nfs/dbraw/zinc/50/72/95/419507295.db2.gz WZAJSIRSSCEILB-MNOVXSKESA-N 0 1 279.406 -0.382 10 0 CBAEMN CC[C@@H]1CN([C@H]2CCN(C)C2=O)CCN1C[C@H](C)O ZINC000247038271 419592510 /nfs/dbraw/zinc/59/25/10/419592510.db2.gz NWEPVLRUPPKASI-XQQFMLRXSA-N 0 1 269.389 -0.006 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)N[C@H]2CCOC2)C[C@H]1C ZINC000248598929 419594531 /nfs/dbraw/zinc/59/45/31/419594531.db2.gz ISNXHYCDINHCNT-WOPDTQHZSA-N 0 1 271.361 -0.128 10 0 CBAEMN CO[C@H]1CS(=O)(=O)C[C@H]1Nc1ncnc2[nH]cnc21 ZINC000664268898 419894265 /nfs/dbraw/zinc/89/42/65/419894265.db2.gz VMYLKZSKPREUCR-RQJHMYQMSA-N 0 1 283.313 -0.423 10 0 CBAEMN CO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@H]1CO[C@H](C2CC2)C1 ZINC000668508839 544705792 /nfs/dbraw/zinc/70/57/92/544705792.db2.gz XARSVMPGRAIVTC-NOOOWODRSA-N 0 1 275.370 -0.045 10 0 CBAEMN Cc1nc(NCC(=O)N2CCNCC2)ccc1C#N ZINC000389069460 420205294 /nfs/dbraw/zinc/20/52/94/420205294.db2.gz WDBLNKMLAJOUFB-UHFFFAOYSA-N 0 1 259.313 0.105 10 0 CBAEMN Cc1cc(NC(=O)CN2CC[C@H]3OCCN[C@@H]3C2)no1 ZINC000404185164 420224888 /nfs/dbraw/zinc/22/48/88/420224888.db2.gz JFFJQEQPAQMCAS-GHMZBOCLSA-N 0 1 280.328 -0.016 10 0 CBAEMN C[C@H]1CC[C@H](O)CN1CC(=O)NC(=O)NC1CC1 ZINC000399147122 420218064 /nfs/dbraw/zinc/21/80/64/420218064.db2.gz CTIBHWIXJIGHAD-WPRPVWTQSA-N 0 1 255.318 -0.180 10 0 CBAEMN O=C([C@H]1CNC(=O)C1)N1CCC[C@H](c2nn[nH]n2)C1 ZINC000677925934 545008674 /nfs/dbraw/zinc/00/86/74/545008674.db2.gz IRGCQCDHFNRXTI-JGVFFNPUSA-N 0 1 264.289 -0.958 10 0 CBAEMN O=C([C@H]1CNC(=O)C1)N1CCC(CN2CCOCC2)CC1 ZINC000110360376 261433490 /nfs/dbraw/zinc/43/34/90/261433490.db2.gz FNLLQNKTTDLWHF-CYBMUJFWSA-N 0 1 295.383 -0.307 10 0 CBAEMN CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)[C@@H](N)COC)CC2 ZINC000262302477 276476014 /nfs/dbraw/zinc/47/60/14/276476014.db2.gz OAJOSMDNTANCTM-QJPTWQEYSA-N 0 1 286.372 -0.261 10 0 CBAEMN CS(=O)(=O)c1cnn(-c2ccc(CN)nn2)c1 ZINC000725242077 545082898 /nfs/dbraw/zinc/08/28/98/545082898.db2.gz DNSGLLRCAVGHPP-UHFFFAOYSA-N 0 1 253.287 -0.476 10 0 CBAEMN CS(=O)(=O)c1cnn(-c2cnc(CN)cn2)c1 ZINC000725251676 545083318 /nfs/dbraw/zinc/08/33/18/545083318.db2.gz DXUBFSGEDIZQNF-UHFFFAOYSA-N 0 1 253.287 -0.476 10 0 CBAEMN O=C1C[C@H](N2CCN(CCO)CC2)C[C@@H](C(F)(F)F)N1 ZINC000725263248 545083820 /nfs/dbraw/zinc/08/38/20/545083820.db2.gz ZFYHWCLAIUTKQV-ZJUUUORDSA-N 0 1 295.305 -0.194 10 0 CBAEMN CC(=O)NCCNC(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000185227121 278114403 /nfs/dbraw/zinc/11/44/03/278114403.db2.gz FQSKXJKPPXZTRL-GHMZBOCLSA-N 0 1 286.376 -0.781 10 0 CBAEMN COC[C@H](N)C(=O)NCC(C)(C)N1C[C@@H](C)O[C@H](C)C1 ZINC000263229841 293117273 /nfs/dbraw/zinc/11/72/73/293117273.db2.gz HSUUIFYAZHVGOX-UTUOFQBUSA-N 0 1 287.404 -0.036 10 0 CBAEMN NCC(=O)NCC(=O)N[C@@H]1CCO[C@@H]1c1ccccc1 ZINC000125059756 295217643 /nfs/dbraw/zinc/21/76/43/295217643.db2.gz GATOTQMEMJQWNG-BXUZGUMPSA-N 0 1 277.324 -0.292 10 0 CBAEMN NC(=O)NC(=O)CN1CCC([N@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000038042637 303269827 /nfs/dbraw/zinc/26/98/27/303269827.db2.gz OSCQAGXQXZUFPI-JTQLQIEISA-N 0 1 298.343 -0.805 10 0 CBAEMN O=S(=O)(N1CCCCC1)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404218150 326957748 /nfs/dbraw/zinc/95/77/48/326957748.db2.gz ZJIGEXXLKKAULI-NEPJUHHUSA-N 0 1 289.401 -0.220 10 0 CBAEMN CN1C[C@H](C(=O)N2CC[C@@H]3OCCN[C@H]3C2)CC1=O ZINC000566251126 327262359 /nfs/dbraw/zinc/26/23/59/327262359.db2.gz PQDBFPMXBMTMCS-VWYCJHECSA-N 0 1 267.329 -0.946 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)CCn2ccnn2)C[C@@H]1C ZINC000174317926 335152616 /nfs/dbraw/zinc/15/26/16/335152616.db2.gz JHRQWWMTWHCLSA-NWDGAFQWSA-N 0 1 281.360 -0.418 10 0 CBAEMN CCOCCNC(=O)CN1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000252659297 334384328 /nfs/dbraw/zinc/38/43/28/334384328.db2.gz MDEVPKRCULFXFI-QWHCGFSZSA-N 0 1 287.404 -0.474 10 0 CBAEMN CN1C[C@H](C(=O)N2CC[C@H]3OCCN[C@@H]3C2)CC1=O ZINC000566251123 334639001 /nfs/dbraw/zinc/63/90/01/334639001.db2.gz PQDBFPMXBMTMCS-GMTAPVOTSA-N 0 1 267.329 -0.946 10 0 CBAEMN C[C@@H]1[C@@H](O)CCCN1CC(=O)N1CCN(C)CC1 ZINC000384862569 336133145 /nfs/dbraw/zinc/13/31/45/336133145.db2.gz DQTNHDWTEURSIK-NEPJUHHUSA-N 0 1 255.362 -0.394 10 0 CBAEMN CC(C)CNCc1nnnn1[C@@]1(C)CCS(=O)(=O)C1 ZINC000054747535 519748717 /nfs/dbraw/zinc/74/87/17/519748717.db2.gz ZLTCHLDUIHTMMA-NSHDSACASA-N 0 1 287.389 -0.048 10 0 CBAEMN CC(C)(C)NCc1nnnn1CCS(C)(=O)=O ZINC000054745148 518771348 /nfs/dbraw/zinc/77/13/48/518771348.db2.gz HKXJWLSLQOGRMA-UHFFFAOYSA-N 0 1 261.351 -0.394 10 0 CBAEMN CCNC(=O)CCN1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146118 521735558 /nfs/dbraw/zinc/73/55/58/521735558.db2.gz FIPNKHAKEDAHAP-UHFFFAOYSA-N 0 1 257.334 -0.395 10 0 CBAEMN C[N@@H+](CC1(C(=O)[O-])CCOCC1)[C@H]1CCS(=O)(=O)C1 ZINC000052198638 522593326 /nfs/dbraw/zinc/59/33/26/522593326.db2.gz JLBRZEWCLJGOOY-JTQLQIEISA-N 0 1 291.369 -0.013 10 0 CBAEMN CNC(=O)NC(=O)[C@H](C)[N@H+](CC(=O)[O-])CC(C)C ZINC000062742893 524077964 /nfs/dbraw/zinc/07/79/64/524077964.db2.gz RFSHQKWVRPZGKU-QMMMGPOBSA-N 0 1 259.306 -0.127 10 0 CBAEMN CS(=O)(=O)CCN1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061146176 525122423 /nfs/dbraw/zinc/12/24/23/525122423.db2.gz WASYOEHQOULQBL-UHFFFAOYSA-N 0 1 264.347 -0.877 10 0 CBAEMN CS(=O)(=O)CCN1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146176 525122428 /nfs/dbraw/zinc/12/24/28/525122428.db2.gz WASYOEHQOULQBL-UHFFFAOYSA-N 0 1 264.347 -0.877 10 0 CBAEMN C[C@H](O)c1ccccc1NC(=O)CNC(=O)CN ZINC000049547234 525860943 /nfs/dbraw/zinc/86/09/43/525860943.db2.gz HFGGYGMIHVPDRO-QMMMGPOBSA-N 0 1 251.286 -0.247 10 0 CBAEMN C[C@@H](O)c1ccccc1NC(=O)CNC(=O)CN ZINC000049547235 525871242 /nfs/dbraw/zinc/87/12/42/525871242.db2.gz HFGGYGMIHVPDRO-MRVPVSSYSA-N 0 1 251.286 -0.247 10 0 CBAEMN Nc1ncc(C(=O)NCc2nn[nH]n2)cc1Cl ZINC000050708686 527565105 /nfs/dbraw/zinc/56/51/05/527565105.db2.gz QDOOXGJEABZBRY-UHFFFAOYSA-N 0 1 253.653 -0.240 10 0 CBAEMN O=C([O-])CN1CC[NH+](CCCn2ccnc2)CC1 ZINC000049328774 527610892 /nfs/dbraw/zinc/61/08/92/527610892.db2.gz TULBCIOUZYUVJN-UHFFFAOYSA-N 0 1 252.318 -0.025 10 0 CBAEMN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000040487027 571763663 /nfs/dbraw/zinc/76/36/63/571763663.db2.gz QNBYCZTZNOVDMI-FKTZTGRPSA-N 0 1 268.317 -0.105 10 0 endogenous,in-man CBAEMN COCC[N@H+]1CCN(Cn2cc(C(=O)OC)nn2)C[C@@H]1C ZINC000117322539 582117179 /nfs/dbraw/zinc/11/71/79/582117179.db2.gz BIPBHUWLGMFMEX-NSHDSACASA-N 0 1 297.359 -0.325 10 0 CBAEMN COCCN1CCN(Cn2cc(C(=O)OC)nn2)C[C@@H]1C ZINC000117322539 582117180 /nfs/dbraw/zinc/11/71/80/582117180.db2.gz BIPBHUWLGMFMEX-NSHDSACASA-N 0 1 297.359 -0.325 10 0 CBAEMN CCN(CC)CCNC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000124883993 582120216 /nfs/dbraw/zinc/12/02/16/582120216.db2.gz MKKKBUWADYNFFB-NSHDSACASA-N 0 1 291.417 -0.779 10 0 CBAEMN CC(=O)N[C@H]1CCCN(C(=O)C[C@@H]2COCCN2)C1 ZINC000129017866 582122831 /nfs/dbraw/zinc/12/28/31/582122831.db2.gz HHTFIOQHMVZQMB-NWDGAFQWSA-N 0 1 269.345 -0.508 10 0 CBAEMN CCn1[n-]nnc1=NC(=O)N1CCC([N@@H+](C)CCO)CC1 ZINC000828757276 582872737 /nfs/dbraw/zinc/87/27/37/582872737.db2.gz COJCJHUTKQZNOF-UHFFFAOYSA-N 0 1 297.363 -0.965 10 0 CBAEMN CO[C@@H]1CCCCN(CC(=O)N2CC(N(C)C)C2)C1=O ZINC000886074734 584430888 /nfs/dbraw/zinc/43/08/88/584430888.db2.gz RVIWNESXOSNQJE-GFCCVEGCSA-N 0 1 283.372 -0.214 10 0 CBAEMN O=C(N[C@@H]1CCCn2ncnc21)C1CN([C@@H]2CCOC2)C1 ZINC000896892449 584706454 /nfs/dbraw/zinc/70/64/54/584706454.db2.gz KGTQEICJOGVHCI-VXGBXAGGSA-N 0 1 291.355 -0.050 10 0 CBAEMN C[NH+](C)[C@H](CNC(=O)[C@@H]([NH3+])CC(N)=O)c1cccs1 ZINC000040827295 656005448 /nfs/dbraw/zinc/00/54/48/656005448.db2.gz XWJMWLCWRDYKPK-DTWKUNHWSA-N 0 1 284.385 -0.330 10 0 CBAEMN COCC(=O)N1CCCN(C(=O)CN(C)C)CC1 ZINC000067726346 656037055 /nfs/dbraw/zinc/03/70/55/656037055.db2.gz WKHVBOMQPANVOK-UHFFFAOYSA-N 0 1 257.334 -0.745 10 0 CBAEMN C[N@H+]1CCC[C@@H](C(=O)N2CCC(O)(C(=O)[O-])CC2)C1 ZINC000071779919 656042425 /nfs/dbraw/zinc/04/24/25/656042425.db2.gz GAWZVQDRCVVWQW-SNVBAGLBSA-N 0 1 270.329 -0.234 10 0 CBAEMN CC[N@H+]1CCC[C@H](NC(=O)N2CCOC[C@@H]2C(=O)[O-])C1 ZINC000088394255 656053271 /nfs/dbraw/zinc/05/32/71/656053271.db2.gz HUMOWZXHOQANPL-WDEREUQCSA-N 0 1 285.344 -0.034 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000094996990 656062600 /nfs/dbraw/zinc/06/26/00/656062600.db2.gz PQJLFHMXNNFPRN-LPEHRKFASA-N 0 1 285.344 -0.039 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1cccc(-n2cnnn2)c1 ZINC000167776159 656081455 /nfs/dbraw/zinc/08/14/55/656081455.db2.gz BKMCMFCPXDTURZ-SNVBAGLBSA-N 0 1 262.273 -0.426 10 0 CBAEMN CCS(=O)(=O)CCN1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000173658094 656085907 /nfs/dbraw/zinc/08/59/07/656085907.db2.gz XESRREVWPXASIE-JTQLQIEISA-N 0 1 288.373 -0.079 10 0 CBAEMN O=C(COCC(=O)N1CCCC1)N[C@@H]1CN2CCC1CC2 ZINC000222552814 656105233 /nfs/dbraw/zinc/10/52/33/656105233.db2.gz BGEAHGCJDDZZTK-CYBMUJFWSA-N 0 1 295.383 -0.164 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@@H]1CSCCS1 ZINC000229608695 656110983 /nfs/dbraw/zinc/11/09/83/656110983.db2.gz QVBUZOASSAGKEN-SFYZADRCSA-N 0 1 250.389 -0.075 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@H]1CSCCS1 ZINC000229608713 656111166 /nfs/dbraw/zinc/11/11/66/656111166.db2.gz QVBUZOASSAGKEN-YUMQZZPRSA-N 0 1 250.389 -0.075 10 0 CBAEMN C[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cnc(N)nc1 ZINC000251915361 656122269 /nfs/dbraw/zinc/12/22/69/656122269.db2.gz XNBWSNDVCUBEID-ZJUUUORDSA-N 0 1 297.384 -0.084 10 0 CBAEMN COC(=O)[C@@H]1CN(CC(=O)N2CCO[C@H](C)C2)C[C@@H]1C ZINC000251797353 656122585 /nfs/dbraw/zinc/12/25/85/656122585.db2.gz NTYHYFXDJCGJLU-QJPTWQEYSA-N 0 1 284.356 -0.025 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@H](O)c1ccc(F)cc1 ZINC000262231768 656130258 /nfs/dbraw/zinc/13/02/58/656130258.db2.gz GWPNATGHLHYUCS-QWRGUYRKSA-N 0 1 256.277 -0.051 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)N2CCN(C)CC2)C1 ZINC000263490854 656134591 /nfs/dbraw/zinc/13/45/91/656134591.db2.gz RBTKZQPBHHTYRE-UHFFFAOYSA-N 0 1 298.387 -0.119 10 0 CBAEMN C[C@@H](N[C@@H]1CS(=O)(=O)C[C@H]1O)[C@H]1CCCCO1 ZINC000700524645 656176030 /nfs/dbraw/zinc/17/60/30/656176030.db2.gz PHAJZVXEXLVMNK-GWOFURMSSA-N 0 1 263.359 -0.309 10 0 CBAEMN O=C(NCc1nn[nH]n1)[C@@H]1Cc2ccccc2CO1 ZINC000700485414 656176387 /nfs/dbraw/zinc/17/63/87/656176387.db2.gz XPHPKELDOGTDKS-JTQLQIEISA-N 0 1 259.269 -0.043 10 0 CBAEMN Cc1cc(OCC(=O)N2CC[C@H]3OCCN[C@@H]3C2)no1 ZINC000701390020 656179185 /nfs/dbraw/zinc/17/91/85/656179185.db2.gz HMMNMSAVCNDJEV-GHMZBOCLSA-N 0 1 281.312 -0.049 10 0 CBAEMN Cn1nnnc1N1CCc2sc(CN)nc2C1 ZINC000710208419 656197537 /nfs/dbraw/zinc/19/75/37/656197537.db2.gz LCCJZIHSPOJLGL-UHFFFAOYSA-N 0 1 251.319 -0.312 10 0 CBAEMN COC[C@]1(C(=O)N[C@@H](C)[C@H]2CCCO2)CNCCO1 ZINC000710791483 656202456 /nfs/dbraw/zinc/20/24/56/656202456.db2.gz XUTJZCLMPALRPM-LOWVWBTDSA-N 0 1 272.345 -0.325 10 0 CBAEMN Cc1nnc(SCC(=O)N2CCNCC2)n1C ZINC000082655317 178143043 /nfs/dbraw/zinc/14/30/43/178143043.db2.gz ZEMHVKGVMKJUNO-UHFFFAOYSA-N 0 1 255.347 -0.353 10 0 CBAEMN COC(=O)CNC(=O)CN1CCN2CCCC[C@@H]2C1 ZINC000125285030 187177854 /nfs/dbraw/zinc/17/78/54/187177854.db2.gz YQRRVHBGBBHDDY-LLVKDONJSA-N 0 1 269.345 -0.554 10 0 CBAEMN CCOC(=O)N[C@H]1CCCN(C(=O)[C@@H](N)COC)C1 ZINC000167882102 334933509 /nfs/dbraw/zinc/93/35/09/334933509.db2.gz WGJHQFCRVJYCIF-UWVGGRQHSA-N 0 1 273.333 -0.303 10 0 CBAEMN CCc1nnc(N(C)CC(=O)N2CCNCC2)nc1CC ZINC000097837861 529769330 /nfs/dbraw/zinc/76/93/30/529769330.db2.gz PQCPWOSBLIXKPM-UHFFFAOYSA-N 0 1 292.387 -0.136 10 0 CBAEMN CN1CCO[C@H](CNC(=O)c2cnccc2N)C1 ZINC000128108416 187351996 /nfs/dbraw/zinc/35/19/96/187351996.db2.gz ZRMFRVGWOXTHNN-SECBINFHSA-N 0 1 250.302 -0.276 10 0 CBAEMN C[C@@H]1CNC(=O)CC[N@H+]1Cc1c[nH]nc1C(=O)[O-] ZINC000071752801 260273332 /nfs/dbraw/zinc/27/33/32/260273332.db2.gz WTKPIGADJLGYJX-SSDOTTSWSA-N 0 1 252.274 -0.182 10 0 CBAEMN CC[C@H](C)N1C(=O)C[C@H](NC[C@@H]2COCCO2)C1=O ZINC000103110105 185807805 /nfs/dbraw/zinc/80/78/05/185807805.db2.gz SIQWNUDKLKDUIY-AXFHLTTASA-N 0 1 270.329 -0.083 10 0 CBAEMN CCN1C(=O)C[C@@H](N[C@@H](C)CN2CCCC2=O)C1=O ZINC000103034932 185804532 /nfs/dbraw/zinc/80/45/32/185804532.db2.gz RDNFXRPMJFNHHE-VHSXEESVSA-N 0 1 267.329 -0.266 10 0 CBAEMN COCCCNC(=O)CNCC(C)(C)NS(C)(=O)=O ZINC000104408611 185990442 /nfs/dbraw/zinc/99/04/42/185990442.db2.gz MMGUUMITGSQILO-UHFFFAOYSA-N 0 1 295.405 -0.944 10 0 CBAEMN CC(C)N(CC(N)=O)C[C@H](O)CN1CCCC1=O ZINC000111682586 186441156 /nfs/dbraw/zinc/44/11/56/186441156.db2.gz SFMCOLJFSDBILS-SNVBAGLBSA-N 0 1 257.334 -0.835 10 0 CBAEMN O=C(OCCN(CCO)CCO)c1ccccc1O ZINC000033649333 351383489 /nfs/dbraw/zinc/38/34/89/351383489.db2.gz NAFDCRMGWKHMJQ-UHFFFAOYSA-N 0 1 269.297 -0.164 10 0 CBAEMN CCOC(=O)Cc1nc2c(nc(N)[nH]c2=O)[nH]c1=O ZINC000017299741 351346459 /nfs/dbraw/zinc/34/64/59/351346459.db2.gz WIRZDQXKDYQIEU-UHFFFAOYSA-N 0 1 265.229 -0.942 10 0 CBAEMN C[C@@H](N[C@H](CO)c1ccccc1)C(=O)NC(N)=O ZINC000063002732 351577821 /nfs/dbraw/zinc/57/78/21/351577821.db2.gz QIVNWDGXMKEPGL-PSASIEDQSA-N 0 1 251.286 -0.107 10 0 CBAEMN C[C@@H](O)CN1CCN(Cc2nncn2C)C[C@H]1C ZINC000105824705 351791538 /nfs/dbraw/zinc/79/15/38/351791538.db2.gz DUYKFZZUCCZLOA-GHMZBOCLSA-N 0 1 253.350 -0.298 10 0 CBAEMN C[C@H](NC(=O)c1cnn[nH]1)c1ccc(S(N)(=O)=O)cc1 ZINC000108284971 351796368 /nfs/dbraw/zinc/79/63/68/351796368.db2.gz AYBCVRPHKYDERR-ZETCQYMHSA-N 0 1 295.324 -0.057 10 0 CBAEMN Cc1ccnc(S(=O)(=O)[N-]C2CC[NH2+]CC2)n1 ZINC000095069262 351766858 /nfs/dbraw/zinc/76/68/58/351766858.db2.gz QRLGZXJJILXRPD-UHFFFAOYSA-N 0 1 256.331 -0.185 10 0 CBAEMN O=S(=O)([N-]C[C@@H]1CCC[NH2+]C1)c1ncccn1 ZINC000095073347 351767787 /nfs/dbraw/zinc/76/77/87/351767787.db2.gz KDJPLROAXFWXJM-SECBINFHSA-N 0 1 256.331 -0.246 10 0 CBAEMN CC[C@@H]1CN([C@@H]2CCN(C)C2=O)CCN1C[C@@H](C)O ZINC000116277974 351821728 /nfs/dbraw/zinc/82/17/28/351821728.db2.gz NWEPVLRUPPKASI-JHJVBQTASA-N 0 1 269.389 -0.006 10 0 CBAEMN CC[N@H+]1CCC[C@@H](NC(=O)C(=O)Nc2cnn(C)c2)C1 ZINC000154225819 351946391 /nfs/dbraw/zinc/94/63/91/351946391.db2.gz WKSKHTUEFBTYLC-SNVBAGLBSA-N 0 1 279.344 -0.041 10 0 CBAEMN CCN1CCC[C@@H](NC(=O)C(=O)Nc2cnn(C)c2)C1 ZINC000154225819 351946392 /nfs/dbraw/zinc/94/63/92/351946392.db2.gz WKSKHTUEFBTYLC-SNVBAGLBSA-N 0 1 279.344 -0.041 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(C(=O)C(C)C)CC1 ZINC000159725327 351965393 /nfs/dbraw/zinc/96/53/93/351965393.db2.gz UAWCCWLAIIBIQF-SNVBAGLBSA-N 0 1 257.334 -0.713 10 0 CBAEMN NC(=O)CNc1nc[nH]c(=O)c1I ZINC000162614029 351978859 /nfs/dbraw/zinc/97/88/59/351978859.db2.gz LPMBXJAZMKXFQC-UHFFFAOYSA-N 0 1 294.052 -0.728 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(c2ncccn2)CC1 ZINC000167731153 351990721 /nfs/dbraw/zinc/99/07/21/351990721.db2.gz SUBUUHDJZJINNG-SNVBAGLBSA-N 0 1 265.317 -0.901 10 0 CBAEMN CC(=O)N[C@@H]1CCCN(CCCS(N)(=O)=O)C1 ZINC000170913116 352004899 /nfs/dbraw/zinc/00/48/99/352004899.db2.gz UYPWOLAQOWEQCO-SNVBAGLBSA-N 0 1 263.363 -0.735 10 0 CBAEMN CC[C@@H](O)CN1CCN(C[C@@H](O)Cn2cccn2)CC1 ZINC000174080003 352044747 /nfs/dbraw/zinc/04/47/47/352044747.db2.gz ZEEADWNSCSCAPZ-ZIAGYGMSSA-N 0 1 282.388 -0.368 10 0 CBAEMN CCOCCNC(=O)CN1CCN(C[C@H](O)CC)CC1 ZINC000175976976 352061369 /nfs/dbraw/zinc/06/13/69/352061369.db2.gz BTMMKBBPWHFBTE-CYBMUJFWSA-N 0 1 287.404 -0.472 10 0 CBAEMN CCCCN(CC(N)=O)C[C@H](O)CN1CCCC1=O ZINC000171883288 352017806 /nfs/dbraw/zinc/01/78/06/352017806.db2.gz NSYJANDBCSPTOQ-NSHDSACASA-N 0 1 271.361 -0.443 10 0 CBAEMN CCc1nc2n(n1)C[C@@H](NC(=O)CN(C)C)CC2 ZINC000172284484 352024839 /nfs/dbraw/zinc/02/48/39/352024839.db2.gz PWRKBZSBXUVBCC-VIFPVBQESA-N 0 1 251.334 -0.167 10 0 CBAEMN CCc1nc([C@H]2CN(S(=O)(=O)N(C)C)CCO2)n[nH]1 ZINC000173740045 352041000 /nfs/dbraw/zinc/04/10/00/352041000.db2.gz NLMFKBANUYEUMH-MRVPVSSYSA-N 0 1 289.361 -0.453 10 0 CBAEMN COCC(=O)NC1CN(C(=O)c2cnccc2N(C)C)C1 ZINC000186309560 352126802 /nfs/dbraw/zinc/12/68/02/352126802.db2.gz XTWYFUNKYUFWIM-UHFFFAOYSA-N 0 1 292.339 -0.265 10 0 CBAEMN CCN(CC(=O)N1CC(NC(=O)COC)C1)C1CC1 ZINC000186316266 352126808 /nfs/dbraw/zinc/12/68/08/352126808.db2.gz FWYAVRDUDYXJMD-UHFFFAOYSA-N 0 1 269.345 -0.556 10 0 CBAEMN C[C@@H]1CN([C@@H]2CCNC2=O)C[C@@H]1N1CCOCC1 ZINC000178208974 352077328 /nfs/dbraw/zinc/07/73/28/352077328.db2.gz MURDTKPIRQQJTB-UTUOFQBUSA-N 0 1 253.346 -0.473 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)Cc2ccn(C)n2)C[C@@H]1C ZINC000183685998 352108973 /nfs/dbraw/zinc/10/89/73/352108973.db2.gz GUTNSUQKTOVMKV-NWDGAFQWSA-N 0 1 280.372 -0.124 10 0 CBAEMN C[C@H](NS(C)(=O)=O)C(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000195318240 352225117 /nfs/dbraw/zinc/22/51/17/352225117.db2.gz RRQZPAPVLFRBGM-WDEREUQCSA-N 0 1 289.401 -0.379 10 0 CBAEMN C[C@H](NS(C)(=O)=O)C(=O)N1CCN2CCCC[C@@H]2C1 ZINC000195318240 352225122 /nfs/dbraw/zinc/22/51/22/352225122.db2.gz RRQZPAPVLFRBGM-WDEREUQCSA-N 0 1 289.401 -0.379 10 0 CBAEMN CCCNC(=O)NC(=O)CN1CC[C@@H](CCO)C1 ZINC000227567438 352258048 /nfs/dbraw/zinc/25/80/48/352258048.db2.gz QHSNHKABSSKAPR-JTQLQIEISA-N 0 1 257.334 -0.074 10 0 CBAEMN CN(C)[C@@H]1CCN(S(=O)(=O)C[C@H]2CCOC2)C1 ZINC000246016931 352326417 /nfs/dbraw/zinc/32/64/17/352326417.db2.gz KDYVRZZIYQHIJW-WDEREUQCSA-N 0 1 262.375 -0.011 10 0 CBAEMN O=C(CN1CCN2CCCC[C@@H]2C1)N1CCNC(=O)C1 ZINC000246270080 352330265 /nfs/dbraw/zinc/33/02/65/352330265.db2.gz ZPSFHCQKWDLWLE-GFCCVEGCSA-N 0 1 280.372 -0.885 10 0 CBAEMN CNC(=O)NC(=O)CN1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000246537543 352335424 /nfs/dbraw/zinc/33/54/24/352335424.db2.gz SNTZWTBXCHZSIY-WDEREUQCSA-N 0 1 284.360 -0.906 10 0 CBAEMN COC[C@H](C)S(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000246702077 352337078 /nfs/dbraw/zinc/33/70/78/352337078.db2.gz LHUNJZDFOVCWQZ-VHSXEESVSA-N 0 1 250.364 -0.013 10 0 CBAEMN COCCCNC(=O)[C@@H](C)N1CC[C@@H](N2CCOCC2)C1 ZINC000247015116 352341300 /nfs/dbraw/zinc/34/13/00/352341300.db2.gz OUAXACCZOAJUFE-ZIAGYGMSSA-N 0 1 299.415 -0.066 10 0 CBAEMN CC(C)CN1CCO[C@H](CNC(=O)C2([NH3+])CCOCC2)C1 ZINC000261649275 352392126 /nfs/dbraw/zinc/39/21/26/352392126.db2.gz AHVSURSJZOEBJE-CYBMUJFWSA-N 0 1 299.415 -0.033 10 0 CBAEMN COCC[N@@H+]1CCN(C(=O)[C@@H]([NH3+])C2CCOCC2)C[C@@H]1C ZINC000261840054 352397701 /nfs/dbraw/zinc/39/77/01/352397701.db2.gz IPTJBWISIOPQEH-JSGCOSHPSA-N 0 1 299.415 -0.081 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000262177232 352409607 /nfs/dbraw/zinc/40/96/07/352409607.db2.gz BEHVZMIIQVKWIE-ZYHUDNBSSA-N 0 1 277.324 -0.118 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(CCOC(C)C)CC1 ZINC000262241412 352412393 /nfs/dbraw/zinc/41/23/93/352412393.db2.gz HTWWYBODORTLOT-LBPRGKRZSA-N 0 1 273.377 -0.471 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CCCN(c2ccn(C)n2)C1=O ZINC000262272784 352413486 /nfs/dbraw/zinc/41/34/86/352413486.db2.gz KQZCEAYGVPVXMV-UWVGGRQHSA-N 0 1 295.343 -0.995 10 0 CBAEMN COC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1 ZINC000262285082 352414425 /nfs/dbraw/zinc/41/44/25/352414425.db2.gz MFEZYMVWMQKSIO-QMMMGPOBSA-N 0 1 268.273 -0.899 10 0 CBAEMN COC[C@H](N)C(=O)NCC(=O)N(C)C1CCCCC1 ZINC000262313698 352415583 /nfs/dbraw/zinc/41/55/83/352415583.db2.gz PKMKOMRSLBNBKO-NSHDSACASA-N 0 1 271.361 -0.133 10 0 CBAEMN O=C(C[C@H]1COCCN1)N1CCC[C@@H](Cn2cncn2)C1 ZINC000262343597 352417026 /nfs/dbraw/zinc/41/70/26/352417026.db2.gz ICMCTTQSIMELAT-OLZOCXBDSA-N 0 1 293.371 -0.105 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000262387052 352419141 /nfs/dbraw/zinc/41/91/41/352419141.db2.gz YMVYEXZZFLBWTF-RYUDHWBXSA-N 0 1 282.344 -0.607 10 0 CBAEMN COC[C@@H](N)C(=O)N(CCC(=O)OC)Cc1ccncc1 ZINC000262374555 352419617 /nfs/dbraw/zinc/41/96/17/352419617.db2.gz XAJXSJNFDFGNFJ-GFCCVEGCSA-N 0 1 295.339 -0.053 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(Cc2nccn2C)CC1 ZINC000262388461 352420052 /nfs/dbraw/zinc/42/00/52/352420052.db2.gz YQIRDQMWQHAGMZ-NSHDSACASA-N 0 1 281.360 -0.962 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(=O)Nc1cccnc1 ZINC000262403358 352420067 /nfs/dbraw/zinc/42/00/67/352420067.db2.gz ZZWNLVLYULFZSA-SECBINFHSA-N 0 1 252.274 -0.890 10 0 CBAEMN COC[C@H](N)C(=O)NCC(=O)Nc1cccnc1 ZINC000262403361 352420330 /nfs/dbraw/zinc/42/03/30/352420330.db2.gz ZZWNLVLYULFZSA-VIFPVBQESA-N 0 1 252.274 -0.890 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN([C@@H](C)c2nc(C)no2)CC1 ZINC000262391157 352420535 /nfs/dbraw/zinc/42/05/35/352420535.db2.gz YUBHLJNLPSHGDO-ONGXEEELSA-N 0 1 297.359 -0.443 10 0 CBAEMN COC[C@H](N)C(=O)NCc1cccnc1N(C)C ZINC000262389523 352420557 /nfs/dbraw/zinc/42/05/57/352420557.db2.gz YQVJYXXPVIKIRU-JTQLQIEISA-N 0 1 252.318 -0.263 10 0 CBAEMN COC[C@H](N)C(=O)NCCNC(=O)Cc1cccc(F)c1 ZINC000261994530 352403644 /nfs/dbraw/zinc/40/36/44/352403644.db2.gz AETVGJNRNCNRNY-LBPRGKRZSA-N 0 1 297.330 -0.426 10 0 CBAEMN O=C([C@H]1C[C@H](F)CN1)N1CCN(C2CC2)C(=O)C1 ZINC000262097749 352407343 /nfs/dbraw/zinc/40/73/43/352407343.db2.gz ZCBFHCHNQJWCGY-WCBMZHEXSA-N 0 1 255.293 -0.480 10 0 CBAEMN Cc1nccc(N(C)C[C@@H](O)CN2CCN(C)CC2)n1 ZINC000301406337 352736562 /nfs/dbraw/zinc/73/65/62/352736562.db2.gz UVMJTOANJKOVQP-CYBMUJFWSA-N 0 1 279.388 -0.170 10 0 CBAEMN NS(=O)(=O)NN=c1cc[nH]c(Br)c1 ZINC000307068151 352753139 /nfs/dbraw/zinc/75/31/39/352753139.db2.gz VTAMIQSCFWLCRO-UHFFFAOYSA-N 0 1 267.108 -0.036 10 0 CBAEMN O=S(=O)(C[C@H]1CNCCO1)NCC[C@@H]1CCCO1 ZINC000311088835 352765886 /nfs/dbraw/zinc/76/58/86/352765886.db2.gz PEUGZQRELFFBQS-WDEREUQCSA-N 0 1 278.374 -0.537 10 0 CBAEMN Cc1nc(CN2CCCN(C(=O)CN(C)C)CC2)no1 ZINC000172408747 137631226 /nfs/dbraw/zinc/63/12/26/137631226.db2.gz FAXLKZRYOGDXQQ-UHFFFAOYSA-N 0 1 281.360 -0.026 10 0 CBAEMN CCS(=O)(=O)N(C)C[C@@H]1C[C@H](OC)CN1C ZINC000343201480 353259366 /nfs/dbraw/zinc/25/93/66/353259366.db2.gz HRTLKXJLIXYJEV-UWVGGRQHSA-N 0 1 250.364 -0.013 10 0 CBAEMN CCc1cc(C(=O)N2C[C@@H](C)O[C@H](C(N)=O)C2)n[nH]1 ZINC000157515711 188321702 /nfs/dbraw/zinc/32/17/02/188321702.db2.gz OOGNYMMIHBKKQV-XCBNKYQSSA-N 0 1 266.301 -0.313 10 0 CBAEMN CO[C@@H](C)CS(=O)(=O)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000375178299 353755201 /nfs/dbraw/zinc/75/52/01/353755201.db2.gz BSMQSNTYFNJJEC-DTWKUNHWSA-N 0 1 290.345 -0.457 10 0 CBAEMN C[C@@H]1CCCCN1C(=O)CN1CCC[C@@](O)(C(N)=O)C1 ZINC000375495672 353762005 /nfs/dbraw/zinc/76/20/05/353762005.db2.gz ACFLJJCATYLIKC-RISCZKNCSA-N 0 1 283.372 -0.300 10 0 CBAEMN CO[C@H]1C[C@@H](CO)N(S(=O)(=O)c2ncc[nH]2)C1 ZINC000383663943 353785960 /nfs/dbraw/zinc/78/59/60/353785960.db2.gz KCWMSRNXPZZDCP-YUMQZZPRSA-N 0 1 261.303 -0.820 10 0 CBAEMN CC[C@H](C)NC(=O)CN1CC[C@H]2OCCN[C@H]2C1 ZINC000403981908 353804856 /nfs/dbraw/zinc/80/48/56/353804856.db2.gz GEHWGWWPGULNFP-SDDRHHMPSA-N 0 1 255.362 -0.036 10 0 CBAEMN CC(C)CNC(=O)CN1CC[C@H]2OCCN[C@H]2C1 ZINC000404025836 353804899 /nfs/dbraw/zinc/80/48/99/353804899.db2.gz VDOVOKMEEAPPLA-NWDGAFQWSA-N 0 1 255.362 -0.179 10 0 CBAEMN CCCNC(=O)[C@H](C)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000403981919 353804905 /nfs/dbraw/zinc/80/49/05/353804905.db2.gz GFAVEWZHYYGIHJ-QJPTWQEYSA-N 0 1 255.362 -0.036 10 0 CBAEMN CCCNC(=O)NC(=O)CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000403972279 353805107 /nfs/dbraw/zinc/80/51/07/353805107.db2.gz BWGPXMDVZXXVAY-QWRGUYRKSA-N 0 1 284.360 -0.715 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404125841 353805761 /nfs/dbraw/zinc/80/57/61/353805761.db2.gz NBEQZFOUZBHWBY-DCAQKATOSA-N 0 1 284.360 -0.717 10 0 CBAEMN COCCCNC(=O)[C@H](C)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404074213 353805815 /nfs/dbraw/zinc/80/58/15/353805815.db2.gz QEPPJIADVXLYBX-AVGNSLFASA-N 0 1 285.388 -0.410 10 0 CBAEMN O=S(=O)(N1CCCC1)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404190641 353805897 /nfs/dbraw/zinc/80/58/97/353805897.db2.gz LANRNCSLSAMSDH-WDEREUQCSA-N 0 1 275.374 -0.610 10 0 CBAEMN COCCCNC(=O)CN1CC[C@H]2OCCN[C@@H]2C1 ZINC000404231500 353806387 /nfs/dbraw/zinc/80/63/87/353806387.db2.gz QLMZHBYVTLPDHU-VXGBXAGGSA-N 0 1 271.361 -0.798 10 0 CBAEMN O=C(N1CCOCC1)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404232107 353806573 /nfs/dbraw/zinc/80/65/73/353806573.db2.gz QVMAYKOJNSEOMS-MNOVXSKESA-N 0 1 255.318 -0.499 10 0 CBAEMN CCN1CC[C@H](NS(=O)(=O)N(C)CCC(=O)OC)C1 ZINC000389093385 353790584 /nfs/dbraw/zinc/79/05/84/353790584.db2.gz CVEDMEQXAJCHDH-JTQLQIEISA-N 0 1 293.389 -0.590 10 0 CBAEMN O[C@H]1C[NH2+]C[C@H]1CN=c1nc(C(F)(F)F)[n-]s1 ZINC000420239350 354120018 /nfs/dbraw/zinc/12/00/18/354120018.db2.gz KMKJPLFXCVFZOU-WHFBIAKZSA-N 0 1 268.264 -0.029 10 0 CBAEMN NS(=O)(=O)N1CCN[C@@H](c2ccccc2CCO)C1 ZINC000616601059 356101909 /nfs/dbraw/zinc/10/19/09/356101909.db2.gz FEVMEMRBSCJYKL-GFCCVEGCSA-N 0 1 285.369 -0.629 10 0 CBAEMN NS(=O)(=O)N1CCN[C@H](c2ccc3ccnnc3c2)C1 ZINC000616635389 356103758 /nfs/dbraw/zinc/10/37/58/356103758.db2.gz RWSNAXPCUHEFTH-LBPRGKRZSA-N 0 1 293.352 -0.220 10 0 CBAEMN O=C([C@H]1CNC(=O)C1)N1CCC(N2CCOCC2)CC1 ZINC000628126522 356687122 /nfs/dbraw/zinc/68/71/22/356687122.db2.gz VMJHVWXKMLJWBA-LLVKDONJSA-N 0 1 281.356 -0.554 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)NC[C@@H]1CCC[C@H]1O ZINC000631923471 356923274 /nfs/dbraw/zinc/92/32/74/356923274.db2.gz CIEBZUHXSCLXED-GARJFASQSA-N 0 1 278.374 -0.945 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@H](C(F)F)CC1 ZINC000634753065 357133123 /nfs/dbraw/zinc/13/31/23/357133123.db2.gz XVZKSOSARLYLSM-SFYZADRCSA-N 0 1 252.261 -0.157 10 0 CBAEMN CC[C@H](NC(C)=O)C(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000638226956 357436858 /nfs/dbraw/zinc/43/68/58/357436858.db2.gz MCMKCVSYGVYWLM-SDDRHHMPSA-N 0 1 269.345 -0.510 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CCN(C2CCC2)C1=O ZINC000638800018 357532036 /nfs/dbraw/zinc/53/20/36/357532036.db2.gz RSUSAWDVJFNCNO-VHSXEESVSA-N 0 1 255.318 -0.770 10 0 CBAEMN CC(=O)N1CCN(C(=O)CN2CC[C@@H](O)C[C@H]2C)CC1 ZINC000639940741 357618714 /nfs/dbraw/zinc/61/87/14/357618714.db2.gz OFSVKHZRSGSXEC-DGCLKSJQSA-N 0 1 283.372 -0.478 10 0 CBAEMN CN1CCO[C@@H]2CN(c3nnc(Cl)cc3C(N)=O)C[C@H]21 ZINC000301659316 201121000 /nfs/dbraw/zinc/12/10/00/201121000.db2.gz MCQFDELRYYTECX-RKDXNWHRSA-N 0 1 297.746 -0.252 10 0 CBAEMN O=C([O-])c1ccc(S(=O)(=O)N2CC[NH2+]CC2)o1 ZINC000042420160 372758776 /nfs/dbraw/zinc/75/87/76/372758776.db2.gz XUODYXMSVQBNEB-UHFFFAOYSA-N 0 1 260.271 -0.428 10 0 CBAEMN CCOC[C@H](O)CN1CCN(CCC(=O)OC)CC1 ZINC000113164010 372789038 /nfs/dbraw/zinc/78/90/38/372789038.db2.gz SOTBOVXPBOTWQU-GFCCVEGCSA-N 0 1 274.361 -0.436 10 0 CBAEMN COC(=O)CNC(=O)CN1CCC[C@@H](Cn2cncn2)C1 ZINC000105919576 372783174 /nfs/dbraw/zinc/78/31/74/372783174.db2.gz NTXIUZDMSRGOOF-LLVKDONJSA-N 0 1 295.343 -0.721 10 0 CBAEMN Cn1nnnc1SCCC(=O)N1CCNCC1 ZINC000050200584 220194803 /nfs/dbraw/zinc/19/48/03/220194803.db2.gz MLGKBXAAEQYKFA-UHFFFAOYSA-N 0 1 256.335 -0.876 10 0 CBAEMN CC(C)N1CC[C@H](N2CCC[C@](O)(C(N)=O)C2)C1=O ZINC000367003118 373533116 /nfs/dbraw/zinc/53/31/16/373533116.db2.gz MEHQYINEBVIOKB-GXFFZTMASA-N 0 1 269.345 -0.692 10 0 CBAEMN CO[C@@]1(C(=O)N2CCC[C@@H](c3nn[nH]n3)C2)CCOC1 ZINC000530453966 374082924 /nfs/dbraw/zinc/08/29/24/374082924.db2.gz HARQKTJZRXBLJU-SKDRFNHKSA-N 0 1 281.316 -0.289 10 0 CBAEMN CN(CC(=O)N1CCCC1)C(=O)[C@H]1C[C@H](F)CN1 ZINC000645243386 374654122 /nfs/dbraw/zinc/65/41/22/374654122.db2.gz BGMURVFRPHYILR-VHSXEESVSA-N 0 1 257.309 -0.233 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@@H](C(F)(F)F)C1 ZINC000646054192 374736528 /nfs/dbraw/zinc/73/65/28/374736528.db2.gz OGFVGVBOVKAAMF-NKWVEPMBSA-N 0 1 256.224 -0.250 10 0 CBAEMN COCCNC(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000184208247 285067012 /nfs/dbraw/zinc/06/70/12/285067012.db2.gz MRXOHASUJJHOAA-GHMZBOCLSA-N 0 1 259.350 -0.271 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)NCC(=O)N(C)C)C[C@@H]1C ZINC000121298524 287089828 /nfs/dbraw/zinc/08/98/28/287089828.db2.gz JPNYNXIBGRJGDI-WDEREUQCSA-N 0 1 286.376 -0.829 10 0 CBAEMN O=C([O-])C1CC[NH+](CC(=O)Nc2nc[nH]n2)CC1 ZINC000010150425 170398418 /nfs/dbraw/zinc/39/84/18/170398418.db2.gz BDSDPSVTVNYQRF-UHFFFAOYSA-N 0 1 253.262 -0.460 10 0 CBAEMN O=S1(=O)C[C@H](NCCO)[C@@H](Nc2ccccc2)C1 ZINC000026468683 171486042 /nfs/dbraw/zinc/48/60/42/171486042.db2.gz YSCLFAKPDDGKME-RYUDHWBXSA-N 0 1 270.354 -0.154 10 0 CBAEMN O=S1(=O)C[C@H](Nc2ccccc2)[C@H](NCCO)C1 ZINC000026468676 171486125 /nfs/dbraw/zinc/48/61/25/171486125.db2.gz YSCLFAKPDDGKME-NEPJUHHUSA-N 0 1 270.354 -0.154 10 0 CBAEMN CC[C@H](C)NC(=O)[C@H](C)NCCNS(C)(=O)=O ZINC000035207958 172052643 /nfs/dbraw/zinc/05/26/43/172052643.db2.gz HZYKUEUOKXQLDW-IUCAKERBSA-N 0 1 265.379 -0.572 10 0 CBAEMN CCCCNC(=O)[C@H](C)NCCNS(C)(=O)=O ZINC000035207962 172052943 /nfs/dbraw/zinc/05/29/43/172052943.db2.gz GBDYFQHVUKUFFB-VIFPVBQESA-N 0 1 265.379 -0.570 10 0 CBAEMN C[N@@H+](CC(=O)[O-])Cc1cc(=O)n2ncsc2n1 ZINC000035305507 172119984 /nfs/dbraw/zinc/11/99/84/172119984.db2.gz SBZCBWYRBUVHGB-UHFFFAOYSA-N 0 1 254.271 -0.333 10 0 CBAEMN C[C@@H](NC(=O)C(=O)N1CCNCC1)c1ccccn1 ZINC000035695539 172364330 /nfs/dbraw/zinc/36/43/30/172364330.db2.gz TVILIHBSHZQTCH-SNVBAGLBSA-N 0 1 262.313 -0.309 10 0 CBAEMN CN(Cc1ccco1)C(=O)C(=O)N1CCNCC1 ZINC000035716475 172370506 /nfs/dbraw/zinc/37/05/06/172370506.db2.gz QLVPNZPAGBAJDU-UHFFFAOYSA-N 0 1 251.286 -0.330 10 0 CBAEMN CC[N@@H+](CCC(=O)[O-])CC(=O)NC(=O)NC1CC1 ZINC000038024940 174009298 /nfs/dbraw/zinc/00/92/98/174009298.db2.gz NWCWVEVVDOWIJG-UHFFFAOYSA-N 0 1 257.290 -0.229 10 0 CBAEMN CN(CC(=O)N1CCNCC1)C(=O)c1ccc(=O)oc1 ZINC000038031204 174024179 /nfs/dbraw/zinc/02/41/79/174024179.db2.gz PTDYWGNRQRQDOC-UHFFFAOYSA-N 0 1 279.296 -0.856 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1ccc(C(N)=O)cc1 ZINC000038031635 174026243 /nfs/dbraw/zinc/02/62/43/174026243.db2.gz KPBVOAQTRPWQAO-UHFFFAOYSA-N 0 1 276.340 -0.347 10 0 CBAEMN CC[C@@H](C)NC(=O)CNCCCS(C)(=O)=O ZINC000038048254 174058331 /nfs/dbraw/zinc/05/83/31/174058331.db2.gz NUVYNUJBFCDEPZ-SECBINFHSA-N 0 1 250.364 -0.075 10 0 CBAEMN Cc1[nH]c(=O)sc1S(=O)(=O)NC[C@H](C)N(C)C ZINC000038089383 174102416 /nfs/dbraw/zinc/10/24/16/174102416.db2.gz SFWZKDBUSOYKEL-LURJTMIESA-N 0 1 279.387 -0.027 10 0 CBAEMN COC(=O)C[C@@H]1CCCCN1C(=O)CNC(=O)CN ZINC000038101856 174118117 /nfs/dbraw/zinc/11/81/17/174118117.db2.gz PFVZPKQTXWOSHF-VIFPVBQESA-N 0 1 271.317 -0.995 10 0 CBAEMN CC(C)[C@@H](C(=O)[O-])[N@@H+](C)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000038545413 174146186 /nfs/dbraw/zinc/14/61/86/174146186.db2.gz ODFCXXYCDYQVJZ-VGMNWLOBSA-N 0 1 265.331 -0.815 10 0 CBAEMN CCOc1cncc(N(C)CC(=O)N2CCNCC2)n1 ZINC000071175980 176054663 /nfs/dbraw/zinc/05/46/63/176054663.db2.gz ZSYCUNGBJZVNNL-UHFFFAOYSA-N 0 1 279.344 -0.257 10 0 CBAEMN CC(C)(C)OC(=O)N1CC(NCc2nn[nH]n2)C1 ZINC000071335972 176127472 /nfs/dbraw/zinc/12/74/72/176127472.db2.gz NVTSFWDVDGMULR-UHFFFAOYSA-N 0 1 254.294 -0.091 10 0 CBAEMN CC(C)(C)OC(=O)N1CC([NH2+]Cc2nnn[n-]2)C1 ZINC000071335972 176127474 /nfs/dbraw/zinc/12/74/74/176127474.db2.gz NVTSFWDVDGMULR-UHFFFAOYSA-N 0 1 254.294 -0.091 10 0 CBAEMN CNC(=O)NC(=O)[C@@H](C)Sc1nnc(CN)n1C ZINC000071373705 176138853 /nfs/dbraw/zinc/13/88/53/176138853.db2.gz PJMVOGDVISXLQP-RXMQYKEDSA-N 0 1 272.334 -0.790 10 0 CBAEMN CCCN1C(=O)C[C@@H](Sc2nnc(CN)n2C)C1=O ZINC000071374124 176139016 /nfs/dbraw/zinc/13/90/16/176139016.db2.gz NFGANMMDQNEALG-SSDOTTSWSA-N 0 1 283.357 -0.097 10 0 CBAEMN CN(C)CC(=O)N1CC(c2nn(C)c3nccnc23)C1 ZINC000072385963 176391035 /nfs/dbraw/zinc/39/10/35/176391035.db2.gz FIXMJCHEBBHTQD-UHFFFAOYSA-N 0 1 274.328 -0.149 10 0 CBAEMN NC(=O)[C@H](N)Cn1cc(I)cn1 ZINC000070678515 544423536 /nfs/dbraw/zinc/42/35/36/544423536.db2.gz ISYRTJDEKVZXCR-RXMQYKEDSA-N 0 1 280.069 -0.700 10 0 CBAEMN O=C(C[C@@H]1COCCN1)N1CC[C@@H](N2CCOCC2)C1 ZINC000130482884 544458122 /nfs/dbraw/zinc/45/81/22/544458122.db2.gz MATAKXUNSIKZCL-CHWSQXEVSA-N 0 1 283.372 -0.702 10 0 CBAEMN [NH3+]C1(C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)CCOCC1 ZINC000132158315 544459214 /nfs/dbraw/zinc/45/92/14/544459214.db2.gz OCUDWGQLUAZRNR-CYBMUJFWSA-N 0 1 297.399 -0.183 10 0 CBAEMN CCN1CCCC[C@@H]1C(=O)NC[C@H](O)CN1CCOCC1 ZINC000132593091 544461028 /nfs/dbraw/zinc/46/10/28/544461028.db2.gz KRQBWCKROQNMFQ-UONOGXRCSA-N 0 1 299.415 -0.330 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1cnn(C[C@@H]2CCCO2)c1 ZINC000167807589 544479077 /nfs/dbraw/zinc/47/90/77/544479077.db2.gz OHGAETUPLKIBEW-WDEREUQCSA-N 0 1 268.317 -0.026 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)N(C)Cc1cnn(C)c1)C(C)C ZINC000183651141 544483164 /nfs/dbraw/zinc/48/31/64/544483164.db2.gz FHENLDMXHIHEKV-CYBMUJFWSA-N 0 1 295.387 -0.261 10 0 CBAEMN Cc1nc2c([nH]1)CC[C@@H](C(=O)N1CCNC(=O)C1)C2 ZINC000220612020 544490356 /nfs/dbraw/zinc/49/03/56/544490356.db2.gz WHGCGJAQIMTFCN-SECBINFHSA-N 0 1 262.313 -0.219 10 0 CBAEMN COc1cc(OC)nc(NC[C@H]2COCCN2)n1 ZINC000234949443 544504116 /nfs/dbraw/zinc/50/41/16/544504116.db2.gz VLXQFVJVJGLUEE-QMMMGPOBSA-N 0 1 254.290 -0.106 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)Cc2cc[nH]n2)C[C@@H]1C ZINC000245421993 544510436 /nfs/dbraw/zinc/51/04/36/544510436.db2.gz IHPUBDCTKRZDEP-QWRGUYRKSA-N 0 1 266.345 -0.134 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)Cc2ccn[nH]2)C[C@@H]1C ZINC000245421993 544510448 /nfs/dbraw/zinc/51/04/48/544510448.db2.gz IHPUBDCTKRZDEP-QWRGUYRKSA-N 0 1 266.345 -0.134 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)N1C[C@@H](C)O[C@@H](C)C1)C(C)C ZINC000245979384 544511083 /nfs/dbraw/zinc/51/10/83/544511083.db2.gz ATNBTTASDDGHSO-NTZNESFSSA-N 0 1 285.388 -0.018 10 0 CBAEMN COc1cccnc1NCC(=O)N1CCNCC1 ZINC000128297053 419493373 /nfs/dbraw/zinc/49/33/73/419493373.db2.gz MLGJZKNTDALNFJ-UHFFFAOYSA-N 0 1 250.302 -0.066 10 0 CBAEMN CS(=O)(=O)NCCC(=O)N1CCN2CCCC[C@@H]2C1 ZINC000195041841 419560600 /nfs/dbraw/zinc/56/06/00/419560600.db2.gz VHPXEPRRVWHCON-LLVKDONJSA-N 0 1 289.401 -0.378 10 0 CBAEMN COC(=O)[C@@H]1NCCC[C@H]1NC(=O)C(F)(F)F ZINC000669371519 544748226 /nfs/dbraw/zinc/74/82/26/544748226.db2.gz CLQCWVYXKAJBLK-PHDIDXHHSA-N 0 1 254.208 -0.042 10 0 CBAEMN CC(C)N(C)C(=O)[C@H](C)N1CCC[C@@](O)(C(N)=O)C1 ZINC000366947877 420097666 /nfs/dbraw/zinc/09/76/66/420097666.db2.gz VHCSPQBUVAOSLY-GWCFXTLKSA-N 0 1 271.361 -0.446 10 0 CBAEMN CC(C)N1CC[C@H](N2CCC[C@@](O)(C(N)=O)C2)C1=O ZINC000367003117 420098403 /nfs/dbraw/zinc/09/84/03/420098403.db2.gz MEHQYINEBVIOKB-GWCFXTLKSA-N 0 1 269.345 -0.692 10 0 CBAEMN C[C@@H](C(=O)N1CCC(C)CC1)N1CCC[C@@](O)(C(N)=O)C1 ZINC000367490605 420107069 /nfs/dbraw/zinc/10/70/69/420107069.db2.gz VONVLYNHUBSMLT-WFASDCNBSA-N 0 1 297.399 -0.054 10 0 CBAEMN CC1CCN(C(=O)C[N@H+]2CCC[C@](O)(C(N)=O)C2)CC1 ZINC000368490071 420135140 /nfs/dbraw/zinc/13/51/40/420135140.db2.gz JWLDVAOTHOBXNT-CQSZACIVSA-N 0 1 283.372 -0.443 10 0 CBAEMN CC1CCN(C(=O)CN2CCC[C@](O)(C(N)=O)C2)CC1 ZINC000368490071 420135142 /nfs/dbraw/zinc/13/51/42/420135142.db2.gz JWLDVAOTHOBXNT-CQSZACIVSA-N 0 1 283.372 -0.443 10 0 CBAEMN Cc1cc(N2CC[C@@H]3OCCN[C@H]3C2)n2ncnc2n1 ZINC000404192139 420223606 /nfs/dbraw/zinc/22/36/06/420223606.db2.gz LPSCIBPSOMEJAH-QWRGUYRKSA-N 0 1 274.328 0.000 10 0 CBAEMN Cc1cc(NC(=O)CN2CC[C@H]3OCCN[C@H]3C2)on1 ZINC000404188501 420223671 /nfs/dbraw/zinc/22/36/71/420223671.db2.gz KEYRJFQBGNFGBL-WDEREUQCSA-N 0 1 280.328 -0.016 10 0 CBAEMN C[C@@H]1CC[C@H](O)CN1CC(=O)N1CCN(C)CC1 ZINC000399150936 420219481 /nfs/dbraw/zinc/21/94/81/420219481.db2.gz GAXXUTFUFQLVFB-NEPJUHHUSA-N 0 1 255.362 -0.394 10 0 CBAEMN CO[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1c[nH]nn1 ZINC000657146125 420347697 /nfs/dbraw/zinc/34/76/97/420347697.db2.gz XKUFHWWOZSRJLZ-GXSJLCMTSA-N 0 1 281.316 -0.329 10 0 CBAEMN CO[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1cnn[nH]1 ZINC000657146125 420347701 /nfs/dbraw/zinc/34/77/01/420347701.db2.gz XKUFHWWOZSRJLZ-GXSJLCMTSA-N 0 1 281.316 -0.329 10 0 CBAEMN CO[C@@H]1CN(S(=O)(=O)NC2CC2)C[C@H]1c1c[nH]nn1 ZINC000657145515 420348245 /nfs/dbraw/zinc/34/82/45/420348245.db2.gz LYPNBIBBIBYGTM-WCBMZHEXSA-N 0 1 287.345 -0.784 10 0 CBAEMN CO[C@@H]1CN(S(=O)(=O)NC2CC2)C[C@H]1c1cnn[nH]1 ZINC000657145515 420348252 /nfs/dbraw/zinc/34/82/52/420348252.db2.gz LYPNBIBBIBYGTM-WCBMZHEXSA-N 0 1 287.345 -0.784 10 0 CBAEMN CO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@H]1CCC(=O)N[C@H]1C ZINC000660479351 420492001 /nfs/dbraw/zinc/49/20/01/420492001.db2.gz QTMOKASQVNFSGQ-AATLWQCWSA-N 0 1 276.358 -0.945 10 0 CBAEMN CC(=O)NCCNC(=O)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000248583015 277033264 /nfs/dbraw/zinc/03/32/64/277033264.db2.gz FQSKXJKPPXZTRL-MNOVXSKESA-N 0 1 286.376 -0.781 10 0 CBAEMN CN1CCO[C@H](C(=O)N2CCC[C@H](c3nc[nH]n3)C2)C1 ZINC000333297496 277126300 /nfs/dbraw/zinc/12/63/00/277126300.db2.gz GXEMDPWSUNOCAG-QWRGUYRKSA-N 0 1 279.344 -0.159 10 0 CBAEMN COCCCNC(=O)[C@H](C)N1CC[C@H](N2CCOCC2)C1 ZINC000173946418 277208810 /nfs/dbraw/zinc/20/88/10/277208810.db2.gz OUAXACCZOAJUFE-KBPBESRZSA-N 0 1 299.415 -0.066 10 0 CBAEMN C[C@H]1OCCN[C@@H]1C(=O)N1CCN(C[C@@H]2CCOC2)CC1 ZINC000262086108 280057419 /nfs/dbraw/zinc/05/74/19/280057419.db2.gz CSHBHXDSBDGLCD-RDBSUJKOSA-N 0 1 297.399 -0.456 10 0 CBAEMN CC(C)(C)NC(=O)CN1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404002590 327930731 /nfs/dbraw/zinc/93/07/31/327930731.db2.gz NIWXUGWBWWFHCO-MNOVXSKESA-N 0 1 255.362 -0.036 10 0 CBAEMN CCOC(=O)N1CCN(C(=O)[C@@H](N)COC)CC1 ZINC000159783870 327563795 /nfs/dbraw/zinc/56/37/95/327563795.db2.gz NRJGSQLWSWTILK-VIFPVBQESA-N 0 1 259.306 -0.739 10 0 CBAEMN CC(=O)N[C@H](C(=O)N1CC[C@H]2OCCN[C@H]2C1)C(C)C ZINC000584470873 329493583 /nfs/dbraw/zinc/49/35/83/329493583.db2.gz MZJLYXMAUDXPGJ-XQQFMLRXSA-N 0 1 283.372 -0.264 10 0 CBAEMN CC[C@@H](O)CN1CCN(CC(=O)Nc2nncs2)CC1 ZINC000173458491 335135080 /nfs/dbraw/zinc/13/50/80/335135080.db2.gz IVPVHGZFBAWSDD-SNVBAGLBSA-N 0 1 299.400 -0.135 10 0 CBAEMN CC(C)[N@@H+](C)CCNC(=O)NC(=O)COCC(=O)[O-] ZINC000054108828 519620613 /nfs/dbraw/zinc/62/06/13/519620613.db2.gz LWXQWFYPYFREDA-UHFFFAOYSA-N 0 1 275.305 -0.746 10 0 CBAEMN CC(C)NCc1nnnn1[C@]1(C)CCS(=O)(=O)C1 ZINC000054747552 519730289 /nfs/dbraw/zinc/73/02/89/519730289.db2.gz CGHWPQJIPMUBFM-SNVBAGLBSA-N 0 1 273.362 -0.295 10 0 CBAEMN CC(C)CNCc1nnnn1C[C@H]1COCCO1 ZINC000054746906 519748849 /nfs/dbraw/zinc/74/88/49/519748849.db2.gz GWFVTAJMPJYYTP-JTQLQIEISA-N 0 1 255.322 -0.166 10 0 CBAEMN CC(C)CNCc1nnnn1CCCS(C)(=O)=O ZINC000054747270 519748975 /nfs/dbraw/zinc/74/89/75/519748975.db2.gz AGWBWGLXMCLLLO-UHFFFAOYSA-N 0 1 275.378 -0.147 10 0 CBAEMN CCCN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2N)CC1 ZINC000054492803 519859653 /nfs/dbraw/zinc/85/96/53/519859653.db2.gz VMCULHRMUMSYNV-WDEREUQCSA-N 0 1 261.391 -0.862 10 0 CBAEMN CC[N@@H+](CCC(=O)NC(=O)NC)C[C@H](C)C(=O)[O-] ZINC000061219196 520981143 /nfs/dbraw/zinc/98/11/43/520981143.db2.gz ABYLMBBOURRCAJ-QMMMGPOBSA-N 0 1 259.306 -0.125 10 0 CBAEMN CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CC(=O)[O-] ZINC000050917512 522810566 /nfs/dbraw/zinc/81/05/66/522810566.db2.gz DHQMILNJXZVJAT-UHFFFAOYSA-N 0 1 271.361 -0.055 10 0 CBAEMN CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CC(=O)[O-] ZINC000050917512 522810573 /nfs/dbraw/zinc/81/05/73/522810573.db2.gz DHQMILNJXZVJAT-UHFFFAOYSA-N 0 1 271.361 -0.055 10 0 CBAEMN COCC[N@@H+](C)CCNC(=O)N[C@@H](C)CC(=O)[O-] ZINC000061400181 523592440 /nfs/dbraw/zinc/59/24/40/523592440.db2.gz JWGDDOWGIKZNDC-VIFPVBQESA-N 0 1 261.322 -0.273 10 0 CBAEMN COCCNCc1ccnc(CS(C)(=O)=O)n1 ZINC000054792510 523956159 /nfs/dbraw/zinc/95/61/59/523956159.db2.gz TWDNHUQKKDYDSP-UHFFFAOYSA-N 0 1 259.331 -0.243 10 0 CBAEMN C[N@H+]1CC[C@@H](Cn2c(=O)[nH]nc2SCC(=O)[O-])C1 ZINC000061591781 523962946 /nfs/dbraw/zinc/96/29/46/523962946.db2.gz UGJOZVYPTGFKOT-SSDOTTSWSA-N 0 1 272.330 -0.300 10 0 CBAEMN C[C@](N)(CN1CCN(CC(F)(F)F)CC1)C(N)=O ZINC000061943269 525150206 /nfs/dbraw/zinc/15/02/06/525150206.db2.gz HXAUPXKBTNCTJT-VIFPVBQESA-N 0 1 268.283 -0.631 10 0 CBAEMN Cc1csc(CNC(=O)C(=O)N2CCNCC2)n1 ZINC000049540219 526345425 /nfs/dbraw/zinc/34/54/25/526345425.db2.gz BREDFKYZANGBGL-UHFFFAOYSA-N 0 1 268.342 -0.500 10 0 CBAEMN O=C(CN1CCC[C@@H](CO)C1)NC1CCOCC1 ZINC000062769373 526750834 /nfs/dbraw/zinc/75/08/34/526750834.db2.gz FDZICVNCDDHSDA-LLVKDONJSA-N 0 1 256.346 -0.014 10 0 CBAEMN O=C(CSc1ncnc2[nH]cnc21)N1CCNCC1 ZINC000051037123 527073342 /nfs/dbraw/zinc/07/33/42/527073342.db2.gz DPFPUVYQMCJNCV-UHFFFAOYSA-N 0 1 278.341 -0.123 10 0 CBAEMN O=C([O-])CCC1CC[NH+]([C@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000050926560 527575649 /nfs/dbraw/zinc/57/56/49/527575649.db2.gz POBIEHZSWUCOIC-WDEREUQCSA-N 0 1 291.369 -0.279 10 0 CBAEMN COC[C@H](N)C(=O)NCCc1cccc(C(N)=O)c1 ZINC000262257326 536862283 /nfs/dbraw/zinc/86/22/83/536862283.db2.gz JDQLQYYMOOSDAE-NSHDSACASA-N 0 1 265.313 -0.582 10 0 CBAEMN CO[P@](=O)([O-])ON1C(N)=[NH+]C[C@@H]1CN(C)C ZINC000014421067 560221254 /nfs/dbraw/zinc/22/12/54/560221254.db2.gz FYXHGVMFJYHPFX-ZCFIWIBFSA-N 0 1 252.211 -0.565 10 0 in-vitro CBAEMN CC[C@H](C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000025666094 571740833 /nfs/dbraw/zinc/74/08/33/571740833.db2.gz IDXZDKMBEXLFMB-UJNFCWOMSA-N 0 1 268.317 -0.105 10 0 endogenous,in-vitro CBAEMN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000040439608 571762135 /nfs/dbraw/zinc/76/21/35/571762135.db2.gz QNBYCZTZNOVDMI-JEZHCXPESA-N 0 1 268.317 -0.105 10 0 endogenous,in-man CBAEMN O=C(CN1CC(=O)NC1=O)N1CCN2CCCC[C@H]2C1 ZINC000111563157 582115270 /nfs/dbraw/zinc/11/52/70/582115270.db2.gz NJPASKGFHAVONV-JTQLQIEISA-N 0 1 280.328 -0.765 10 0 CBAEMN CC(=O)N[C@H]1CCCN(C(=O)C[C@H]2COCCN2)C1 ZINC000129018279 582122850 /nfs/dbraw/zinc/12/28/50/582122850.db2.gz HHTFIOQHMVZQMB-RYUDHWBXSA-N 0 1 269.345 -0.508 10 0 CBAEMN Cc1cc2c(N(C)CC(=O)N3CCNCC3)nccn2n1 ZINC000129739291 582123227 /nfs/dbraw/zinc/12/32/27/582123227.db2.gz XLKOWGCOMJFWRA-UHFFFAOYSA-N 0 1 288.355 -0.094 10 0 CBAEMN C1COC[C@]2(CN[C@@]3(CN4CCC3CC4)OC2)N1 ZINC000757139747 582305090 /nfs/dbraw/zinc/30/50/90/582305090.db2.gz HEXNISRXSYOZQG-STQMWFEESA-N 0 1 253.346 -0.613 10 0 CBAEMN C1COC[C@@]2(CN[C@@]3(CN4CCC3CC4)OC2)N1 ZINC000757139738 582305105 /nfs/dbraw/zinc/30/51/05/582305105.db2.gz HEXNISRXSYOZQG-OLZOCXBDSA-N 0 1 253.346 -0.613 10 0 CBAEMN O[C@@]1(c2cn[nH]n2)CCCN(CCn2cccn2)C1 ZINC000794042354 582400567 /nfs/dbraw/zinc/40/05/67/582400567.db2.gz OLULHBSBPDKIMO-LBPRGKRZSA-N 0 1 262.317 -0.015 10 0 CBAEMN CC1(C(=O)N2CCC[C@@](O)(c3c[nH]nn3)C2)COC1 ZINC000794121737 582403058 /nfs/dbraw/zinc/40/30/58/582403058.db2.gz VXJBFNNDEXMKIF-LBPRGKRZSA-N 0 1 266.301 -0.349 10 0 CBAEMN CN1C[C@H](O)C[C@]1(C)C(=O)NC[C@H](O)C(C)(C)C ZINC000901071939 584845157 /nfs/dbraw/zinc/84/51/57/584845157.db2.gz KVZGXVZSZWREQP-GBIKHYSHSA-N 0 1 258.362 -0.035 10 0 CBAEMN O=C(C[C@H]1COCCN1)NC[C@@H](O)C(F)(F)F ZINC000236528517 656115648 /nfs/dbraw/zinc/11/56/48/656115648.db2.gz RWFYENBMPYVEDJ-NKWVEPMBSA-N 0 1 256.224 -0.596 10 0 CBAEMN CN(C)[C@@H]1CCN(S(=O)(=O)c2cnc(N)nc2)C1 ZINC000062984564 656033609 /nfs/dbraw/zinc/03/36/09/656033609.db2.gz WKWGMYDRMJPZJI-MRVPVSSYSA-N 0 1 271.346 -0.617 10 0 CBAEMN CNC(=O)NC(=O)[C@H](C)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094996387 656061827 /nfs/dbraw/zinc/06/18/27/656061827.db2.gz ASAMNCVLXGVETG-VGMNWLOBSA-N 0 1 271.317 -0.429 10 0 CBAEMN COC[C@H](N)C(=O)NCC(=O)NCc1ccccc1 ZINC000167893570 656081316 /nfs/dbraw/zinc/08/13/16/656081316.db2.gz GNWVGPVGOALZHV-NSHDSACASA-N 0 1 265.313 -0.607 10 0 CBAEMN COCCN1CCN(C(=O)c2[nH]nnc2C)C[C@@H]1C ZINC000194145817 656102774 /nfs/dbraw/zinc/10/27/74/656102774.db2.gz WTNCTLCYJBANGX-VIFPVBQESA-N 0 1 267.333 -0.094 10 0 CBAEMN CN(C)C(=O)COCC(=O)N[C@@H]1CN2CCC1CC2 ZINC000222553908 656104790 /nfs/dbraw/zinc/10/47/90/656104790.db2.gz GKEKYFPWBQYYDS-LLVKDONJSA-N 0 1 269.345 -0.698 10 0 CBAEMN C[C@H](O)CN1CCN(CC(=O)N2CCO[C@H](C)C2)C[C@@H]1C ZINC000247057715 656119329 /nfs/dbraw/zinc/11/93/29/656119329.db2.gz FQTXSNOXYNFAFN-MELADBBJSA-N 0 1 299.415 -0.379 10 0 CBAEMN CNC(=O)NC(=O)[C@H](C)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000251539864 656122672 /nfs/dbraw/zinc/12/26/72/656122672.db2.gz ASAMNCVLXGVETG-XHNCKOQMSA-N 0 1 271.317 -0.429 10 0 CBAEMN CN[C@H](C(=O)N1CCC[C@@H](NC(C)=O)C1)c1cnn(C)c1 ZINC000262188797 656129527 /nfs/dbraw/zinc/12/95/27/656129527.db2.gz LSXLONIWONBSEC-OLZOCXBDSA-N 0 1 293.371 -0.192 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@H](O)c1ccc(F)cc1 ZINC000262231766 656130101 /nfs/dbraw/zinc/13/01/01/656130101.db2.gz GWPNATGHLHYUCS-MNOVXSKESA-N 0 1 256.277 -0.051 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@@H]1CCCN1c1cccnn1 ZINC000262304433 656130641 /nfs/dbraw/zinc/13/06/41/656130641.db2.gz OHZSOYZYXANLML-QWRGUYRKSA-N 0 1 279.344 -0.465 10 0 CBAEMN COC[C@H](N)C(=O)NCCC(=O)Nc1cccnc1 ZINC000262415421 656132342 /nfs/dbraw/zinc/13/23/42/656132342.db2.gz RBXJMGHMPNFBIF-JTQLQIEISA-N 0 1 266.301 -0.500 10 0 CBAEMN COC(=O)[C@@H]1CN(CCS(=O)(=O)N(C)C)C[C@@H]1C ZINC000310657907 656143851 /nfs/dbraw/zinc/14/38/51/656143851.db2.gz FCPULWYHIJYTGD-VHSXEESVSA-N 0 1 278.374 -0.381 10 0 CBAEMN COC(=O)/C(C)=C/CN1CCC[C@](O)(C(N)=O)C1 ZINC000310938002 656144953 /nfs/dbraw/zinc/14/49/53/656144953.db2.gz VJCVQSHSGHXGHJ-OXFRDRNISA-N 0 1 256.302 -0.582 10 0 CBAEMN CCOC(=O)/C=C\CN1CCC[C@](O)(C(N)=O)C1 ZINC000310946667 656145233 /nfs/dbraw/zinc/14/52/33/656145233.db2.gz XUHICDKSRBKEPL-KTLBGCOUSA-N 0 1 256.302 -0.582 10 0 CBAEMN CN1N=C(C(=O)N2CC[C@H]3OCCN[C@H]3C2)CCC1=O ZINC000700957485 656177918 /nfs/dbraw/zinc/17/79/18/656177918.db2.gz NEECLEBOKIRDSU-WDEREUQCSA-N 0 1 280.328 -0.816 10 0 CBAEMN COC[C@@]1(C(=O)N2CCS[C@@H](C)C2)CNCCO1 ZINC000710763038 656201830 /nfs/dbraw/zinc/20/18/30/656201830.db2.gz OZVRPWONUSYLJY-CMPLNLGQSA-N 0 1 274.386 -0.045 10 0 CBAEMN COC[C@]1(C(=O)N[C@H]2CCC[C@H](O)C2)CNCCO1 ZINC000710791876 656202472 /nfs/dbraw/zinc/20/24/72/656202472.db2.gz YVKOUZMFVXTWQB-GVXVVHGQSA-N 0 1 272.345 -0.589 10 0 CBAEMN CN1C[C@@H]2[C@@H](CCCN2C(=O)[C@]2(C)C[C@@H](O)C[N@H+]2C)C1=O ZINC000908096234 656645560 /nfs/dbraw/zinc/64/55/60/656645560.db2.gz JSTTXAYCLFECSG-BLTAXRJOSA-N 0 1 295.383 -0.479 10 0 CBAEMN CN1C[C@@H]2[C@@H](CCCN2C(=O)[C@]2(C)C[C@@H](O)CN2C)C1=O ZINC000908096234 656645572 /nfs/dbraw/zinc/64/55/72/656645572.db2.gz JSTTXAYCLFECSG-BLTAXRJOSA-N 0 1 295.383 -0.479 10 0 CBAEMN CN(C(=O)[C@@H]1C[N@H+]2CCC[C@@H]2CO1)c1nnn[n-]1 ZINC000912616915 657300290 /nfs/dbraw/zinc/30/02/90/657300290.db2.gz PLVUBAFIKKNMNK-SFYZADRCSA-N 0 1 252.278 -0.974 10 0 CBAEMN CN(C(=O)[C@@H]1C[N@H+]2CCC[C@H]2CO1)c1nnn[n-]1 ZINC000912616916 657300530 /nfs/dbraw/zinc/30/05/30/657300530.db2.gz PLVUBAFIKKNMNK-YUMQZZPRSA-N 0 1 252.278 -0.974 10 0 CBAEMN Cc1[nH]ncc1CNC(=O)CN1C(=O)CN(C)C1=O ZINC000037990103 230164758 /nfs/dbraw/zinc/16/47/58/230164758.db2.gz KQUXOBAXBAWTSZ-UHFFFAOYSA-N 0 1 265.273 -0.772 10 0 CBAEMN CC(C)CCO[C@H]1CCN(C(=O)CNC(=O)CN)C1 ZINC000124910701 187161066 /nfs/dbraw/zinc/16/10/66/187161066.db2.gz GEUARKAKLCQVFO-NSHDSACASA-N 0 1 271.361 -0.275 10 0 CBAEMN CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)CNC(=O)CN ZINC000124992992 187164645 /nfs/dbraw/zinc/16/46/45/187164645.db2.gz INBVYBMNIANGPM-CYBMUJFWSA-N 0 1 293.367 -0.048 10 0 CBAEMN CC(C)[C@H]1OCC[C@@H]1CNC(=O)CNC(=O)CN ZINC000125139504 187171531 /nfs/dbraw/zinc/17/15/31/187171531.db2.gz JYUODUUJHHFYCP-BXKDBHETSA-N 0 1 257.334 -0.761 10 0 CBAEMN O=C(NCc1cscn1)C(=O)N1CCNCC1 ZINC000104448737 186005808 /nfs/dbraw/zinc/00/58/08/186005808.db2.gz OENZVXFGEUXFCY-UHFFFAOYSA-N 0 1 254.315 -0.809 10 0 CBAEMN CN(C)S(=O)(=O)CCCN1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000352066719 219308290 /nfs/dbraw/zinc/30/82/90/219308290.db2.gz CISNNDWPIWXLAC-VXGBXAGGSA-N 0 1 291.417 -0.717 10 0 CBAEMN CCC[C@H]1CN(Cc2c[nH]nn2)C[C@@H]1NS(C)(=O)=O ZINC000091586354 180199474 /nfs/dbraw/zinc/19/94/74/180199474.db2.gz VOWZWAXOMCGOEX-ONGXEEELSA-N 0 1 287.389 -0.046 10 0 CBAEMN CCOCCN1CCN(CCNS(C)(=O)=O)C[C@@H]1C ZINC000107304028 186169130 /nfs/dbraw/zinc/16/91/30/186169130.db2.gz HKOVRNWPXJBNTR-LBPRGKRZSA-N 0 1 293.433 -0.422 10 0 CBAEMN CCS(=O)(=O)NCCN1CCN(CCOC)[C@H](C)C1 ZINC000109328863 186248030 /nfs/dbraw/zinc/24/80/30/186248030.db2.gz NFDXGXAVOINOFF-GFCCVEGCSA-N 0 1 293.433 -0.422 10 0 CBAEMN Cn1cc(N2CC[C@@H](NC[C@@H]3CN(C)CCO3)C2=O)cn1 ZINC000111229665 186371424 /nfs/dbraw/zinc/37/14/24/186371424.db2.gz ZKHRTNCBVYIMGR-CHWSQXEVSA-N 0 1 293.371 -0.554 10 0 CBAEMN Cn1cc(N2CC[C@H](NC[C@H]3CN(C)CCO3)C2=O)cn1 ZINC000111229666 186371891 /nfs/dbraw/zinc/37/18/91/186371891.db2.gz ZKHRTNCBVYIMGR-STQMWFEESA-N 0 1 293.371 -0.554 10 0 CBAEMN CC(=O)OC[C@H](CO[P@](=O)([O-])OCC[NH3+])OC(C)=O ZINC000003798545 351314565 /nfs/dbraw/zinc/31/45/65/351314565.db2.gz CFWRDBDJAOHXSH-SECBINFHSA-N 0 1 299.216 -0.427 10 0 in-vitro CBAEMN C[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)N1CCOCC1 ZINC000034936776 351385709 /nfs/dbraw/zinc/38/57/09/351385709.db2.gz OKUDBYJJPQNMKF-ZJUUUORDSA-N 0 1 276.358 -0.990 10 0 CBAEMN CNC(=O)CN[C@@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000035018197 351385936 /nfs/dbraw/zinc/38/59/36/351385936.db2.gz HDLPALRGTBXKEM-QMMMGPOBSA-N 0 1 271.342 -0.269 10 0 CBAEMN C[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)N1CCCC1 ZINC000034936772 351386010 /nfs/dbraw/zinc/38/60/10/351386010.db2.gz LNYYEQFSJRGWCY-ZJUUUORDSA-N 0 1 260.359 -0.226 10 0 CBAEMN C[C@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)N1CCCC1 ZINC000034936769 351386146 /nfs/dbraw/zinc/38/61/46/351386146.db2.gz LNYYEQFSJRGWCY-VHSXEESVSA-N 0 1 260.359 -0.226 10 0 CBAEMN CC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](N)[C@H]2SC1(C)C ZINC000059344112 351563049 /nfs/dbraw/zinc/56/30/49/351563049.db2.gz QZOYTCGGEZHMDK-ACLDMZEESA-N 0 1 288.325 -0.560 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@H]1COc2ccccc2O1 ZINC000083483659 351715110 /nfs/dbraw/zinc/71/51/10/351715110.db2.gz XFIZWJDZZWEELN-UWVGGRQHSA-N 0 1 266.297 -0.084 10 0 CBAEMN O=C([C@@H]1CNC(=O)C1)N1CCN(CC2CC2)CC1 ZINC000110361037 351799658 /nfs/dbraw/zinc/79/96/58/351799658.db2.gz PYBVJHGINQGRTC-NSHDSACASA-N 0 1 251.330 -0.323 10 0 CBAEMN COC[C@H](C)S(=O)(=O)N1CC[C@H](N(C)C)C1 ZINC000117917888 351827696 /nfs/dbraw/zinc/82/76/96/351827696.db2.gz LHUNJZDFOVCWQZ-UWVGGRQHSA-N 0 1 250.364 -0.013 10 0 CBAEMN C[C@H]1CN2CCC[C@@H]2CN1C(=O)NCCS(C)(=O)=O ZINC000113613719 351815133 /nfs/dbraw/zinc/81/51/33/351815133.db2.gz MDTGVLSPWUYNLX-WDEREUQCSA-N 0 1 289.401 -0.091 10 0 CBAEMN CC[C@@](C)(O)CN1CCN(CC(=O)NCCOC)CC1 ZINC000123229851 351853567 /nfs/dbraw/zinc/85/35/67/351853567.db2.gz HSEQEUHGYJSURL-CQSZACIVSA-N 0 1 287.404 -0.472 10 0 CBAEMN CCn1cc(C(=O)C(=O)N2CCO[C@@H](CN(C)C)C2)cn1 ZINC000135016074 351910583 /nfs/dbraw/zinc/91/05/83/351910583.db2.gz SOZMARXLMWEFPO-LBPRGKRZSA-N 0 1 294.355 -0.125 10 0 CBAEMN COC[C@H](N)C(=O)Nc1ccc(-n2cnnn2)c(C)c1 ZINC000159249328 351962098 /nfs/dbraw/zinc/96/20/98/351962098.db2.gz ACXPNSSGXMVJLH-JTQLQIEISA-N 0 1 276.300 -0.117 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(Cc2ccncc2)CC1 ZINC000159292227 351962685 /nfs/dbraw/zinc/96/26/85/351962685.db2.gz YHPCLNDOIATPBQ-ZDUSSCGKSA-N 0 1 278.356 -0.301 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@@H]1COc2ccccc2O1 ZINC000167920677 351990451 /nfs/dbraw/zinc/99/04/51/351990451.db2.gz XFIZWJDZZWEELN-NXEZZACHSA-N 0 1 266.297 -0.084 10 0 CBAEMN CC[C@H](O)CN1CCN([C@H]2CCN(C)C2=O)CC1 ZINC000174075370 352044675 /nfs/dbraw/zinc/04/46/75/352044675.db2.gz IPBYCTUBTXWCPJ-RYUDHWBXSA-N 0 1 255.362 -0.394 10 0 CBAEMN COCCN1CCN(c2nccn(C)c2=O)C[C@H]1C ZINC000174734734 352050713 /nfs/dbraw/zinc/05/07/13/352050713.db2.gz OTULRQURWPDKKO-LLVKDONJSA-N 0 1 266.345 -0.063 10 0 CBAEMN O=C(CN1CCN2CCCC[C@H]2C1)N1CCNC1=O ZINC000177755386 352076014 /nfs/dbraw/zinc/07/60/14/352076014.db2.gz OGIIVRQXNFHPEE-NSHDSACASA-N 0 1 266.345 -0.292 10 0 CBAEMN CNC(=O)NC(=O)CN1CCN2CCCC[C@@H]2C1 ZINC000172804645 352031195 /nfs/dbraw/zinc/03/11/95/352031195.db2.gz WEJZKBWDTONVHG-SNVBAGLBSA-N 0 1 254.334 -0.388 10 0 CBAEMN CN1CCN(C(=O)CN2CC[C@H](N3CCOCC3)C2)CC1 ZINC000180514822 352094438 /nfs/dbraw/zinc/09/44/38/352094438.db2.gz PUTLVPHUJVBICP-AWEZNQCLSA-N 0 1 296.415 -0.833 10 0 CBAEMN CCCCCN(CC(N)=O)C[C@H](O)CN1CCCC1=O ZINC000183050251 352107123 /nfs/dbraw/zinc/10/71/23/352107123.db2.gz VESWMYNNJNTXQL-LBPRGKRZSA-N 0 1 285.388 -0.053 10 0 CBAEMN O=c1[nH]c(CCN2C[C@H](O)C[C@@H]2CO)nc2ccccc21 ZINC000184744875 352113514 /nfs/dbraw/zinc/11/35/14/352113514.db2.gz DECRBYVJLCCCRN-GHMZBOCLSA-N 0 1 289.335 -0.107 10 0 CBAEMN O=c1c2ccccc2ncn1CCN1C[C@H](O)C[C@@H]1CO ZINC000185140403 352115995 /nfs/dbraw/zinc/11/59/95/352115995.db2.gz RYQYBFAUEZHERB-VXGBXAGGSA-N 0 1 289.335 -0.176 10 0 CBAEMN C[C@@H](NC(N)=O)C(=O)N1CCC(CN2CCOCC2)CC1 ZINC000194336940 352213584 /nfs/dbraw/zinc/21/35/84/352213584.db2.gz HJHGUGXFVLLBKU-LLVKDONJSA-N 0 1 298.387 -0.386 10 0 CBAEMN CCOCCN1CCN(Cc2nnn(C)n2)C[C@@H]1C ZINC000194435000 352215301 /nfs/dbraw/zinc/21/53/01/352215301.db2.gz JYGDUKFFVIELCQ-NSHDSACASA-N 0 1 268.365 -0.247 10 0 CBAEMN CN(CC(=O)N1CCN2CCCC[C@@H]2C1)S(C)(=O)=O ZINC000195061288 352221640 /nfs/dbraw/zinc/22/16/40/352221640.db2.gz NRBRKLWURAZJCD-LLVKDONJSA-N 0 1 289.401 -0.426 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000227331064 352256213 /nfs/dbraw/zinc/25/62/13/352256213.db2.gz LCFZXBLVLARSTN-SDDRHHMPSA-N 0 1 250.298 -0.265 10 0 CBAEMN O=C(CN1CC[C@@H](CCO)C1)NC[C@@H]1CCCO1 ZINC000227576546 352258257 /nfs/dbraw/zinc/25/82/57/352258257.db2.gz ZUVCAFXPLJMUFY-RYUDHWBXSA-N 0 1 256.346 -0.014 10 0 CBAEMN O=C(CN1CC[C@@H](CCO)C1)NC(=O)NC1CC1 ZINC000227572288 352258428 /nfs/dbraw/zinc/25/84/28/352258428.db2.gz ZGCXSGFXKGQHLK-VIFPVBQESA-N 0 1 255.318 -0.321 10 0 CBAEMN CC(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 ZINC000224327532 352246141 /nfs/dbraw/zinc/24/61/41/352246141.db2.gz PWJZFNTYLPAXKE-UHFFFAOYSA-N 0 1 291.355 -0.018 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)N[C@@H]2CCN(C)C2=O)C[C@@H]1C ZINC000248615185 352354073 /nfs/dbraw/zinc/35/40/73/352354073.db2.gz LUOIDGPQBRJRCI-SDDRHHMPSA-N 0 1 298.387 -0.686 10 0 CBAEMN C[C@H]1CN(CC(=O)N2CCOCC2)C[C@H]1N1CCOCC1 ZINC000246428613 352332214 /nfs/dbraw/zinc/33/22/14/352332214.db2.gz LBWGYWYXNPOWMU-UONOGXRCSA-N 0 1 297.399 -0.502 10 0 CBAEMN C[C@H](O)CN1CCN(Cc2nccc(N)n2)C[C@H]1C ZINC000247004443 352340408 /nfs/dbraw/zinc/34/04/08/352340408.db2.gz XABBPUMWLUBSHA-MNOVXSKESA-N 0 1 265.361 -0.054 10 0 CBAEMN C[C@H](O)CN1CCN([C@@H]2CCN(C)C2=O)C[C@@H]1C ZINC000246967255 352340501 /nfs/dbraw/zinc/34/05/01/352340501.db2.gz KCOQOTRVZFNYJJ-SDDRHHMPSA-N 0 1 255.362 -0.396 10 0 CBAEMN C[C@H](O)CN1CCN(CC(=O)N(C)C2CC2)C[C@@H]1C ZINC000247069815 352342223 /nfs/dbraw/zinc/34/22/23/352342223.db2.gz GLUQSRGWSQJORA-RYUDHWBXSA-N 0 1 269.389 -0.006 10 0 CBAEMN C[C@H](O)CN1CCN(CC(=O)N(C)C2CC2)C[C@H]1C ZINC000247069794 352342733 /nfs/dbraw/zinc/34/27/33/352342733.db2.gz GLUQSRGWSQJORA-NEPJUHHUSA-N 0 1 269.389 -0.006 10 0 CBAEMN C[C@H]1CN2CCCC[C@H]2CN1C(=O)Cn1cnc(N)n1 ZINC000251910074 352376251 /nfs/dbraw/zinc/37/62/51/352376251.db2.gz XBYIDRPJSXDATI-QWRGUYRKSA-N 0 1 278.360 -0.055 10 0 CBAEMN C[C@@H](c1ccccn1)S(=O)(=O)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000253612728 352383176 /nfs/dbraw/zinc/38/31/76/352383176.db2.gz IIFDAHKDBBSACU-ONGXEEELSA-N 0 1 299.352 -0.169 10 0 CBAEMN C[C@@H]1C(=O)NCCCN1C[C@H](O)COC[C@H]1CCCO1 ZINC000249055084 352359423 /nfs/dbraw/zinc/35/94/23/352359423.db2.gz OWSVMNGFUCLCSK-FRRDWIJNSA-N 0 1 286.372 -0.247 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000262177192 352409390 /nfs/dbraw/zinc/40/93/90/352409390.db2.gz BEHVZMIIQVKWIE-JQWIXIFHSA-N 0 1 277.324 -0.118 10 0 CBAEMN COC[C@@H](N)C(=O)NCCc1cnc(C2CC2)nc1 ZINC000262173017 352409642 /nfs/dbraw/zinc/40/96/42/352409642.db2.gz AXFBPNHRXGSORN-LLVKDONJSA-N 0 1 264.329 -0.014 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@](C)(C(N)=O)c1ccccc1 ZINC000262196430 352409898 /nfs/dbraw/zinc/40/98/98/352409898.db2.gz MPMMBWLTQWXKSO-ZWNOBZJWSA-N 0 1 265.313 -0.523 10 0 CBAEMN CN1CCN(C)[C@@H](CNC(=O)[C@H]2CC(F)(F)CN2)C1 ZINC000263258833 352441228 /nfs/dbraw/zinc/44/12/28/352441228.db2.gz QSJAJJOACAKKTR-VHSXEESVSA-N 0 1 276.331 -0.654 10 0 CBAEMN COC[C@H](N)C(=O)NCCOc1ccc2c(c1)OCO2 ZINC000262232003 352411023 /nfs/dbraw/zinc/41/10/23/352411023.db2.gz GYEQTKJNHTYMOJ-JTQLQIEISA-N 0 1 282.296 -0.116 10 0 CBAEMN COC[C@H](N)C(=O)NCc1cccnc1-n1cccn1 ZINC000262223285 352411328 /nfs/dbraw/zinc/41/13/28/352411328.db2.gz FVJVZAYQFOVIBH-NSHDSACASA-N 0 1 275.312 -0.143 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@](C)(c2cnn(C)c2)C1 ZINC000262232057 352411548 /nfs/dbraw/zinc/41/15/48/352411548.db2.gz GYQQWYLBERQWCG-AAEUAGOBSA-N 0 1 282.344 -0.532 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@H](C(=O)N2CCCC2)C1 ZINC000262220247 352411680 /nfs/dbraw/zinc/41/16/80/352411680.db2.gz FPWWQFNCVBSIOL-RYUDHWBXSA-N 0 1 283.372 -0.179 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H]1CCCN(c2cnn(C)c2)C1=O ZINC000262262491 352412190 /nfs/dbraw/zinc/41/21/90/352412190.db2.gz UPAATMLLTBXHKM-GHMZBOCLSA-N 0 1 295.343 -0.995 10 0 CBAEMN COC[C@H](N)C(=O)NCc1cn2ccsc2n1 ZINC000262243955 352412277 /nfs/dbraw/zinc/41/22/77/352412277.db2.gz HZMMTHOSSQNAAN-QMMMGPOBSA-N 0 1 254.315 -0.014 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(Cc2cnn(C)c2)CC1 ZINC000262272685 352413139 /nfs/dbraw/zinc/41/31/39/352413139.db2.gz KPSFWHOVRBBMPV-LBPRGKRZSA-N 0 1 281.360 -0.962 10 0 CBAEMN COC[C@H](N)C(=O)NCCN1CCOCC1(C)C ZINC000262302989 352415105 /nfs/dbraw/zinc/41/51/05/352415105.db2.gz OCXICFUKPMHPDT-JTQLQIEISA-N 0 1 259.350 -0.813 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(c2cccnn2)CC1 ZINC000262344682 352417410 /nfs/dbraw/zinc/41/74/10/352417410.db2.gz TVYYQDWLUVHLFE-JTQLQIEISA-N 0 1 265.317 -0.901 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CCC[C@@H](C(=O)N(C)C)C1 ZINC000262351238 352418096 /nfs/dbraw/zinc/41/80/96/352418096.db2.gz ULLNJXXSEGYWJH-VWYCJHECSA-N 0 1 271.361 -0.277 10 0 CBAEMN C[C@H]1OCCN[C@@H]1C(=O)N1CCN(CC2CC2)CC1 ZINC000262378403 352419384 /nfs/dbraw/zinc/41/93/84/352419384.db2.gz WTYYMFYGUNSBME-YPMHNXCESA-N 0 1 267.373 -0.083 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCCN(c2ccc(C)nn2)CC1 ZINC000262393374 352420487 /nfs/dbraw/zinc/42/04/87/352420487.db2.gz ZABZMGWEFKWHHV-GFCCVEGCSA-N 0 1 293.371 -0.203 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)[C@H]2COCCO2)C1 ZINC000262685545 352429973 /nfs/dbraw/zinc/42/99/73/352429973.db2.gz CFQBKASYECIICU-VQXHTEKXSA-N 0 1 286.328 -0.545 10 0 CBAEMN COC[C@@H](N)C(=O)NCCNC(=O)Cc1cccc(F)c1 ZINC000261994528 352403426 /nfs/dbraw/zinc/40/34/26/352403426.db2.gz AETVGJNRNCNRNY-GFCCVEGCSA-N 0 1 297.330 -0.426 10 0 CBAEMN CC1(C)CN(C(=O)CNC(=O)c2ncccc2[O-])CC[NH2+]1 ZINC000263269783 352440786 /nfs/dbraw/zinc/44/07/86/352440786.db2.gz WPBNRPYAIITBGJ-UHFFFAOYSA-N 0 1 292.339 -0.273 10 0 CBAEMN COC[C@H](N)C(=O)NCC(=O)NC1CCCCC1 ZINC000262166496 352408000 /nfs/dbraw/zinc/40/80/00/352408000.db2.gz AJUQAOPREZKFJN-JTQLQIEISA-N 0 1 257.334 -0.475 10 0 CBAEMN Cc1cnn(CCNS(=O)(=O)C[C@H]2CNCCO2)c1 ZINC000311912087 352772212 /nfs/dbraw/zinc/77/22/12/352772212.db2.gz HMXYYTDASJTRDV-LLVKDONJSA-N 0 1 288.373 -0.901 10 0 CBAEMN CN(C)CC(=O)N1CCN(C)[C@@H](c2ncc[nH]2)C1 ZINC000328639009 352786525 /nfs/dbraw/zinc/78/65/25/352786525.db2.gz PIGMIIINMINRPB-SNVBAGLBSA-N 0 1 251.334 -0.214 10 0 CBAEMN C[C@@](O)(CN1CCC[C@](O)(C(N)=O)C1)C(F)(F)F ZINC000375465169 353761188 /nfs/dbraw/zinc/76/11/88/353761188.db2.gz HCLBVUMAASPKRE-RKDXNWHRSA-N 0 1 270.251 -0.388 10 0 CBAEMN C[C@@H]1OCC[C@@H]1NS(=O)(=O)C[C@@H]1CNCCO1 ZINC000384106840 353785840 /nfs/dbraw/zinc/78/58/40/353785840.db2.gz XJAIRLLDEHKNBO-GUBZILKMSA-N 0 1 264.347 -0.928 10 0 CBAEMN COCCN1CCC[C@@H](NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000398942317 353797876 /nfs/dbraw/zinc/79/78/76/353797876.db2.gz KILWALRLNREGSZ-WDEREUQCSA-N 0 1 269.345 -0.651 10 0 CBAEMN Cc1cc(C(=O)N2CC[C@H]3OCCN[C@@H]3C2)[nH]n1 ZINC000404038714 353805050 /nfs/dbraw/zinc/80/50/50/353805050.db2.gz ZONMSARHRBHHPU-GHMZBOCLSA-N 0 1 250.302 -0.079 10 0 CBAEMN C[C@H](C(=O)NC1CC1)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404035239 353805056 /nfs/dbraw/zinc/80/50/56/353805056.db2.gz YGHIPEJROPFBBW-JLLWLGSASA-N 0 1 253.346 -0.284 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404125842 353806037 /nfs/dbraw/zinc/80/60/37/353806037.db2.gz NBEQZFOUZBHWBY-GARJFASQSA-N 0 1 284.360 -0.717 10 0 CBAEMN O=C(CCn1cccn1)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404227897 353806367 /nfs/dbraw/zinc/80/63/67/353806367.db2.gz OKQFYUXRSYHSGF-NEPJUHHUSA-N 0 1 264.329 -0.138 10 0 CBAEMN COCCCNC(=O)CN1CC[C@H]2OCCN[C@H]2C1 ZINC000404231498 353806677 /nfs/dbraw/zinc/80/66/77/353806677.db2.gz QLMZHBYVTLPDHU-NWDGAFQWSA-N 0 1 271.361 -0.798 10 0 CBAEMN COC(=O)[C@@H]1NCCC[C@@H]1NC(=O)C(F)(F)F ZINC000584883139 355041657 /nfs/dbraw/zinc/04/16/57/355041657.db2.gz CLQCWVYXKAJBLK-NTSWFWBYSA-N 0 1 254.208 -0.042 10 0 CBAEMN CCOC(=O)C[C@H](O)CN(C)C[C@H]1CN(C)CCO1 ZINC000599289310 355477059 /nfs/dbraw/zinc/47/70/59/355477059.db2.gz COCBACBTQJXPQA-NWDGAFQWSA-N 0 1 274.361 -0.437 10 0 CBAEMN CC(C)(C)OC(=O)NC[C@@H]1CNCCN1C(N)=O ZINC000616639407 356105008 /nfs/dbraw/zinc/10/50/08/356105008.db2.gz WDKZALVXSFWGHX-QMMMGPOBSA-N 0 1 258.322 -0.136 10 0 CBAEMN O=C([O-])[C@H]1CN(S(=O)(=O)c2ccccc2)CC[NH2+]1 ZINC000616654283 356106672 /nfs/dbraw/zinc/10/66/72/356106672.db2.gz PUMUORLVBRNOEN-SNVBAGLBSA-N 0 1 270.310 -0.266 10 0 CBAEMN NS(=O)(=O)N1CCN[C@@H](c2ccc3nnccc3c2)C1 ZINC000616654277 356106986 /nfs/dbraw/zinc/10/69/86/356106986.db2.gz PKMZVVFJKLMWIR-GFCCVEGCSA-N 0 1 293.352 -0.220 10 0 CBAEMN NS(=O)(=O)N1C[C@H](c2nn[nH]n2)Nc2ccccc21 ZINC000616690816 356109533 /nfs/dbraw/zinc/10/95/33/356109533.db2.gz HTUCDKBDKUFJNO-SSDOTTSWSA-N 0 1 281.301 -0.624 10 0 CBAEMN O=C([O-])[C@@H]1CN(S(=O)(=O)c2ccccc2)CC[NH2+]1 ZINC000616603120 356102649 /nfs/dbraw/zinc/10/26/49/356102649.db2.gz PUMUORLVBRNOEN-JTQLQIEISA-N 0 1 270.310 -0.266 10 0 CBAEMN NS(=O)(=O)N1CCN[C@H](c2cccc3ccnnc32)C1 ZINC000616635861 356103196 /nfs/dbraw/zinc/10/31/96/356103196.db2.gz WAUNOBBODYXZKD-NSHDSACASA-N 0 1 293.352 -0.220 10 0 CBAEMN NS(=O)(=O)N1CCN[C@H](c2cccc(CO)c2)C1 ZINC000616635344 356103430 /nfs/dbraw/zinc/10/34/30/356103430.db2.gz QFDQJJRGWOCAIP-NSHDSACASA-N 0 1 271.342 -0.671 10 0 CBAEMN NS(=O)(=O)N1CCN[C@H](c2cnnc3ccccc32)C1 ZINC000616635851 356103554 /nfs/dbraw/zinc/10/35/54/356103554.db2.gz VLDNPYKPLBHLRB-LBPRGKRZSA-N 0 1 293.352 -0.220 10 0 CBAEMN Cc1nccnc1CN1CCC[C@@](O)(C(N)=O)C1 ZINC000621726736 356282713 /nfs/dbraw/zinc/28/27/13/356282713.db2.gz DWQCMKKAEZUUAC-LBPRGKRZSA-N 0 1 250.302 -0.403 10 0 CBAEMN CO[C@H]1C[C@@H](C(=O)N2CC(n3ccnn3)C2)N(C)C1 ZINC000329054140 202170155 /nfs/dbraw/zinc/17/01/55/202170155.db2.gz SCAACIOZJPRRGQ-QWRGUYRKSA-N 0 1 265.317 -0.620 10 0 CBAEMN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccc2[nH]nnc2c1 ZINC000629226403 356758345 /nfs/dbraw/zinc/75/83/45/356758345.db2.gz JDFPQGLGQDLTOR-KOLCDFICSA-N 0 1 262.269 -0.163 10 0 CBAEMN Cn1cnc2c1ncnc2N1CC[C@H]2OCCN[C@H]2C1 ZINC000634809647 357138346 /nfs/dbraw/zinc/13/83/46/357138346.db2.gz XQDPPMLGLJETBR-VHSXEESVSA-N 0 1 274.328 -0.070 10 0 CBAEMN CC(=O)N[C@@H]1CCCN(C(=O)[C@@]2(C)CNCCO2)C1 ZINC000637922356 357385766 /nfs/dbraw/zinc/38/57/66/357385766.db2.gz OCGIPVIHMZXLMF-DGCLKSJQSA-N 0 1 269.345 -0.508 10 0 CBAEMN CC(=O)N[C@@H]1CCCN(C(=O)[C@]2(C)CNCCO2)C1 ZINC000637922358 357385864 /nfs/dbraw/zinc/38/58/64/357385864.db2.gz OCGIPVIHMZXLMF-YPMHNXCESA-N 0 1 269.345 -0.508 10 0 CBAEMN C[C@@H]1C[C@H](O)CCN1CCS(=O)(=O)N(C)C ZINC000639938656 357618988 /nfs/dbraw/zinc/61/89/88/357618988.db2.gz HLUINGKXYNLUCN-NXEZZACHSA-N 0 1 250.364 -0.277 10 0 CBAEMN O=C([O-])[C@@H]1C[NH2+]CCN1S(=O)(=O)c1cccs1 ZINC000072411060 304133693 /nfs/dbraw/zinc/13/36/93/304133693.db2.gz IHPZAUVBRCMZRQ-ZETCQYMHSA-N 0 1 276.339 -0.205 10 0 CBAEMN O=C(C(=O)N1CCN2CCCC[C@H]2C1)N1CCNCC1 ZINC000094442494 372775736 /nfs/dbraw/zinc/77/57/36/372775736.db2.gz MZZJFRJSVLRLSN-LBPRGKRZSA-N 0 1 280.372 -0.885 10 0 CBAEMN CC(C)N1CC[C@@H](N2CCC[C@@](O)(C(N)=O)C2)C1=O ZINC000367003119 373533260 /nfs/dbraw/zinc/53/32/60/373533260.db2.gz MEHQYINEBVIOKB-MFKMUULPSA-N 0 1 269.345 -0.692 10 0 CBAEMN CCO[C@@]1(C(=O)NCCN2CCC(O)CC2)CCOC1 ZINC000402010457 373593737 /nfs/dbraw/zinc/59/37/37/373593737.db2.gz RYQFJQWEDOFLBU-AWEZNQCLSA-N 0 1 286.372 -0.245 10 0 CBAEMN COC[C@@]1(C(=O)N[C@@H](C)c2nnc[n-]2)CCC[NH2+]1 ZINC000643783013 374418200 /nfs/dbraw/zinc/41/82/00/374418200.db2.gz CWAPYPUSYHZDEM-GZMMTYOYSA-N 0 1 253.306 -0.250 10 0 CBAEMN COC[C@@]1(C(=O)[O-])CCC[N@H+]1CCCS(C)(=O)=O ZINC000643878125 374456461 /nfs/dbraw/zinc/45/64/61/374456461.db2.gz KEDJUFWBNMTHBX-LLVKDONJSA-N 0 1 279.358 -0.013 10 0 CBAEMN CN[C@@H](C(=O)N1CCO[C@@H](C)C1)c1cnn(C)c1 ZINC000262175221 190050131 /nfs/dbraw/zinc/05/01/31/190050131.db2.gz KNJVBVOQSNPVAK-GXSJLCMTSA-N 0 1 252.318 -0.072 10 0 CBAEMN C[C@H](C(=O)N1CCC(C)CC1)N1CCC[C@@](O)(C(N)=O)C1 ZINC000367490602 248748433 /nfs/dbraw/zinc/74/84/33/248748433.db2.gz VONVLYNHUBSMLT-DOMZBBRYSA-N 0 1 297.399 -0.054 10 0 CBAEMN O=C(c1ccn[nH]1)N1CC[C@H](N2CCOCC2)C1 ZINC000172753455 296268744 /nfs/dbraw/zinc/26/87/44/296268744.db2.gz YHUUHBABBXCOKJ-JTQLQIEISA-N 0 1 250.302 -0.044 10 0 CBAEMN CNc1ccc(S(=O)(=O)NCc2nn[nH]n2)cn1 ZINC000050672799 522633637 /nfs/dbraw/zinc/63/36/37/522633637.db2.gz ICZUTLUHGFHELW-UHFFFAOYSA-N 0 1 269.290 -0.885 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H](CC(N)=O)C1CCCCC1 ZINC000262493055 285225923 /nfs/dbraw/zinc/22/59/23/285225923.db2.gz HUNWBVOULKDYRW-MNOVXSKESA-N 0 1 271.361 -0.099 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H](CC(N)=O)C1CCCCC1 ZINC000262493057 285386209 /nfs/dbraw/zinc/38/62/09/285386209.db2.gz HUNWBVOULKDYRW-WDEREUQCSA-N 0 1 271.361 -0.099 10 0 CBAEMN CO[C@H]1C[C@@H](C(=O)N2C[C@@H]3CC[C@@H](O)[C@H]3C2)N(C)C1 ZINC000329070721 286084666 /nfs/dbraw/zinc/08/46/66/286084666.db2.gz YPOVLLGKEILQOB-PJSNJIKXSA-N 0 1 268.357 -0.065 10 0 CBAEMN O=C([O-])CCS(=O)(=O)N[C@@H]1C[NH+]2CCC1CC2 ZINC000020245035 171097489 /nfs/dbraw/zinc/09/74/89/171097489.db2.gz VGJZZKMFARBSMA-SECBINFHSA-N 0 1 262.331 -0.525 10 0 CBAEMN CCC[NH+]1CCN(S(=O)(=O)CC(=O)[O-])CC1 ZINC000020244908 171097595 /nfs/dbraw/zinc/09/75/95/171097595.db2.gz ZQAYKEIITXCYTN-UHFFFAOYSA-N 0 1 250.320 -0.572 10 0 CBAEMN C[C@H](Oc1ccc(C(N)=O)cc1)C(=O)N1CCNCC1 ZINC000020297039 171136632 /nfs/dbraw/zinc/13/66/32/171136632.db2.gz PDAYWNCGOPVMLN-JTQLQIEISA-N 0 1 277.324 -0.015 10 0 CBAEMN CS(=O)(=O)CC[C@@H](N)C(=O)NCc1ccncc1 ZINC000021502907 171306203 /nfs/dbraw/zinc/30/62/03/171306203.db2.gz KGZNKLJUZJVHDD-SNVBAGLBSA-N 0 1 271.342 -0.540 10 0 CBAEMN CCCCNC(=O)[C@@H](C)NCCNS(C)(=O)=O ZINC000035207961 172052762 /nfs/dbraw/zinc/05/27/62/172052762.db2.gz GBDYFQHVUKUFFB-SECBINFHSA-N 0 1 265.379 -0.570 10 0 CBAEMN C[C@H](NCCNS(C)(=O)=O)C(=O)N1CCCCCC1 ZINC000035207953 172052878 /nfs/dbraw/zinc/05/28/78/172052878.db2.gz LUAWNWVHMMCXCI-NSHDSACASA-N 0 1 291.417 -0.084 10 0 CBAEMN CCC[C@@H](C)NC(=O)[C@@H](C)NCCNS(C)(=O)=O ZINC000035207969 172053235 /nfs/dbraw/zinc/05/32/35/172053235.db2.gz OFUBCKWLUBAFCJ-NXEZZACHSA-N 0 1 279.406 -0.182 10 0 CBAEMN CNC(=O)NC(=O)[C@H](C)[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035297297 172110627 /nfs/dbraw/zinc/11/06/27/172110627.db2.gz HHKXSYUBKWIYFE-JGVFFNPUSA-N 0 1 257.290 -0.230 10 0 CBAEMN CNC(=O)NC(=O)[C@H](C)[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035297297 172110629 /nfs/dbraw/zinc/11/06/29/172110629.db2.gz HHKXSYUBKWIYFE-JGVFFNPUSA-N 0 1 257.290 -0.230 10 0 CBAEMN CCN(C(=O)C[NH2+][C@@H](C)C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000035387623 172169662 /nfs/dbraw/zinc/16/96/62/172169662.db2.gz JGZQNUQPFWSKFG-DTWKUNHWSA-N 0 1 292.357 -0.915 10 0 CBAEMN O=C([O-])CC[NH+]1CCN(C(=O)[C@@H]2CSC(=O)N2)CC1 ZINC000035680950 172352338 /nfs/dbraw/zinc/35/23/38/172352338.db2.gz HPICVSAMQCMGNR-QMMMGPOBSA-N 0 1 287.341 -0.570 10 0 CBAEMN COCCN(C(=O)CNC(=O)CN)[C@H]1CCSC1 ZINC000037810574 173754758 /nfs/dbraw/zinc/75/47/58/173754758.db2.gz NTWDHBIFSRTNJB-VIFPVBQESA-N 0 1 275.374 -0.958 10 0 CBAEMN CNC(=O)NC(=O)C[N@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038027880 174015829 /nfs/dbraw/zinc/01/58/29/174015829.db2.gz CPJDCRGADKFKGB-MRVPVSSYSA-N 0 1 257.290 -0.229 10 0 CBAEMN C[C@@H](CNc1c(N)n(C)c(=O)[nH]c1=O)N1CCCCC1 ZINC000038029234 174019735 /nfs/dbraw/zinc/01/97/35/174019735.db2.gz FZSHZCBGEVGUNH-VIFPVBQESA-N 0 1 281.360 -0.058 10 0 CBAEMN CC(C)CCNC(=O)CN(C)CC(=O)N1CCNCC1 ZINC000038031357 174024686 /nfs/dbraw/zinc/02/46/86/174024686.db2.gz CHUWYWLTAKNXSB-UHFFFAOYSA-N 0 1 284.404 -0.488 10 0 CBAEMN CCC[C@@H](C)NC(=O)CN(C)CC(=O)N1CCNCC1 ZINC000038031358 174024813 /nfs/dbraw/zinc/02/48/13/174024813.db2.gz RCIJFMODBHAOHB-GFCCVEGCSA-N 0 1 284.404 -0.345 10 0 CBAEMN CN(CC(=O)N1CCNCC1)C(=O)Cc1ccccn1 ZINC000038031267 174025110 /nfs/dbraw/zinc/02/51/10/174025110.db2.gz NJWJFSOPOUHVND-UHFFFAOYSA-N 0 1 276.340 -0.486 10 0 CBAEMN Cc1cc(N(C)CC(=O)N2CCNCC2)n2ncnc2n1 ZINC000038031639 174026213 /nfs/dbraw/zinc/02/62/13/174026213.db2.gz SPSKMHUWKVPGNM-UHFFFAOYSA-N 0 1 289.343 -0.699 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1cc(C(N)=O)ccn1 ZINC000038031657 174026912 /nfs/dbraw/zinc/02/69/12/174026912.db2.gz XTJLFSHLYLQUSW-UHFFFAOYSA-N 0 1 277.328 -0.952 10 0 CBAEMN C[C@H](C(N)=O)N1CCC([N@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042767 174047318 /nfs/dbraw/zinc/04/73/18/174047318.db2.gz NMTKXFCAKMDWDR-MWLCHTKSSA-N 0 1 269.345 -0.126 10 0 CBAEMN CCCN1C(=O)C[C@@H](NC[C@H]2COCCO2)C1=O ZINC000038061273 174072860 /nfs/dbraw/zinc/07/28/60/174072860.db2.gz DVWQNPAHBJFLIS-VHSXEESVSA-N 0 1 256.302 -0.471 10 0 CBAEMN Cc1csc(CNC(=O)[C@@H](N)CCS(C)(=O)=O)n1 ZINC000038091336 174104890 /nfs/dbraw/zinc/10/48/90/174104890.db2.gz RSAHGVKDQPPAQI-QMMMGPOBSA-N 0 1 291.398 -0.170 10 0 CBAEMN CS(=O)(=O)CC[C@@H](N)C(=O)NCC[C@@H]1CCCO1 ZINC000038096992 174110886 /nfs/dbraw/zinc/11/08/86/174110886.db2.gz HFYBKWJSRPDHGH-VHSXEESVSA-N 0 1 278.374 -0.566 10 0 CBAEMN CS(=O)(=O)CC[C@H](N)C(=O)NCC[C@H]1CCCO1 ZINC000038096993 174110895 /nfs/dbraw/zinc/11/08/95/174110895.db2.gz HFYBKWJSRPDHGH-ZJUUUORDSA-N 0 1 278.374 -0.566 10 0 CBAEMN O=C(CN1CCO[C@H]2CCC[C@H]21)N1CCNCC1 ZINC000044420448 175173570 /nfs/dbraw/zinc/17/35/70/175173570.db2.gz QYJIUGFEJMBHEW-NEPJUHHUSA-N 0 1 253.346 -0.329 10 0 CBAEMN O=C(CN1CCO[C@@H]2CCC[C@H]21)N1CCNCC1 ZINC000044420441 175173636 /nfs/dbraw/zinc/17/36/36/175173636.db2.gz QYJIUGFEJMBHEW-VXGBXAGGSA-N 0 1 253.346 -0.329 10 0 CBAEMN NS(=O)(=O)CCNC(=O)[C@@H]1NCCc2ccccc21 ZINC000044426909 175175548 /nfs/dbraw/zinc/17/55/48/175175548.db2.gz JDZPOYPMXXLNNN-LLVKDONJSA-N 0 1 283.353 -0.722 10 0 CBAEMN Cc1cccnc1CNC(=O)[C@@H](N)CCS(C)(=O)=O ZINC000071344928 176131581 /nfs/dbraw/zinc/13/15/81/176131581.db2.gz NNDSLLJCVHQKHQ-JTQLQIEISA-N 0 1 285.369 -0.232 10 0 CBAEMN C[N@@H+](CCNC(=O)N[C@@H](CO)C(=O)[O-])C1CCCC1 ZINC000071379638 176143781 /nfs/dbraw/zinc/14/37/81/176143781.db2.gz ITPSFERFDCIWLF-JTQLQIEISA-N 0 1 273.333 -0.395 10 0 CBAEMN CN(C)C(=O)CCNC(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000171902061 335084211 /nfs/dbraw/zinc/08/42/11/335084211.db2.gz DNSIBCNYZCXJEG-NSHDSACASA-N 0 1 268.361 -0.046 10 0 CBAEMN [NH3+]C1(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)CCOCC1 ZINC000132158560 544460230 /nfs/dbraw/zinc/46/02/30/544460230.db2.gz OCUDWGQLUAZRNR-ZDUSSCGKSA-N 0 1 297.399 -0.183 10 0 CBAEMN CNS(=O)(=O)c1ccc(NC(=O)[C@H](N)COC)cc1 ZINC000167804861 544479587 /nfs/dbraw/zinc/47/95/87/544479587.db2.gz HBZAXGKHIPHXHV-SNVBAGLBSA-N 0 1 287.341 -0.493 10 0 CBAEMN COC[C@H](N)C(=O)N1CCCC[C@H]1CNC(N)=O ZINC000262008877 544517148 /nfs/dbraw/zinc/51/71/48/544517148.db2.gz BUDDNSQTERIUEU-IUCAKERBSA-N 0 1 258.322 -0.991 10 0 CBAEMN COc1cccnc1N(C)CC(=O)N1CCNCC1 ZINC000128299943 419492424 /nfs/dbraw/zinc/49/24/24/419492424.db2.gz AIFKRJFFALEFPC-UHFFFAOYSA-N 0 1 264.329 -0.042 10 0 CBAEMN CS(=O)(=O)NCCC(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000195328646 419561565 /nfs/dbraw/zinc/56/15/65/419561565.db2.gz FGPJWWQPMPFWDL-JTQLQIEISA-N 0 1 275.374 -0.768 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)NC(=O)NC1CC1)C(C)C ZINC000183655277 419511221 /nfs/dbraw/zinc/51/12/21/419511221.db2.gz QDWYQEHXNASXRX-SNVBAGLBSA-N 0 1 270.333 -0.665 10 0 CBAEMN CCS(=O)(=O)C1(CNC(=O)[C@H]2C[C@H](F)CN2)CC1 ZINC000662706284 419695060 /nfs/dbraw/zinc/69/50/60/419695060.db2.gz BNUWKXVSEQEYPU-DTWKUNHWSA-N 0 1 278.349 -0.230 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@@](C)(C(F)F)C1 ZINC000663003148 419807604 /nfs/dbraw/zinc/80/76/04/419807604.db2.gz VZWIUBVOESIHDZ-OIBJUYFYSA-N 0 1 252.261 -0.157 10 0 CBAEMN CO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@@H]1CO[C@H](C2CC2)C1 ZINC000668508835 544705441 /nfs/dbraw/zinc/70/54/41/544705441.db2.gz XARSVMPGRAIVTC-FIQHERPVSA-N 0 1 275.370 -0.045 10 0 CBAEMN CC(C)N(C)C(=O)[C@@H](C)N1CCC[C@](O)(C(N)=O)C1 ZINC000366947884 420098034 /nfs/dbraw/zinc/09/80/34/420098034.db2.gz VHCSPQBUVAOSLY-ZWNOBZJWSA-N 0 1 271.361 -0.446 10 0 CBAEMN CO[C@@H]1C[C@@H](CO)[N@@H+](CCCN2C(=O)NC(C)(C)C2=O)C1 ZINC000368489150 420135585 /nfs/dbraw/zinc/13/55/85/420135585.db2.gz YAZSWCRILGOIQU-WDEREUQCSA-N 0 1 299.371 -0.212 10 0 CBAEMN Cc1cc(NC(=O)CN2CC[C@H]3OCCN[C@H]3C2)no1 ZINC000404185203 420223636 /nfs/dbraw/zinc/22/36/36/420223636.db2.gz JFFJQEQPAQMCAS-WDEREUQCSA-N 0 1 280.328 -0.016 10 0 CBAEMN COCCN1CCN(C[C@@H]2CC[C@H](CO)O2)CC1 ZINC000675059128 544923106 /nfs/dbraw/zinc/92/31/06/544923106.db2.gz KXNIJLPUKHONNG-QWHCGFSZSA-N 0 1 258.362 -0.210 10 0 CBAEMN CCCCNC(=O)N1CCS(=O)(=O)[C@@H](CN)C1 ZINC000675074831 544925006 /nfs/dbraw/zinc/92/50/06/544925006.db2.gz IWQOJKWDLYCBBY-VIFPVBQESA-N 0 1 263.363 -0.446 10 0 CBAEMN CCCCNC(=O)N1CCS(=O)(=O)[C@H](CN)C1 ZINC000675074830 544925245 /nfs/dbraw/zinc/92/52/45/544925245.db2.gz IWQOJKWDLYCBBY-SECBINFHSA-N 0 1 263.363 -0.446 10 0 CBAEMN CC(C)(C)NC(=O)N1CCS(=O)(=O)[C@@H](CN)C1 ZINC000675074911 544925695 /nfs/dbraw/zinc/92/56/95/544925695.db2.gz JRUZQVYTJYUGNW-QMMMGPOBSA-N 0 1 263.363 -0.448 10 0 CBAEMN O=C([C@H]1CNC(=O)C1)N1CCC[C@@H](c2nn[nH]n2)C1 ZINC000677925932 545009039 /nfs/dbraw/zinc/00/90/39/545009039.db2.gz IRGCQCDHFNRXTI-HTQZYQBOSA-N 0 1 264.289 -0.958 10 0 CBAEMN CS(=O)(=O)N1CCCN([C@@H]2CCC[C@H]2O)CC1 ZINC000659825438 420472147 /nfs/dbraw/zinc/47/21/47/420472147.db2.gz ARNFSRGXDCQJRF-GHMZBOCLSA-N 0 1 262.375 -0.133 10 0 CBAEMN CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)[C@H](N)COC)CC2 ZINC000262302470 276475975 /nfs/dbraw/zinc/47/59/75/276475975.db2.gz OAJOSMDNTANCTM-IJLUTSLNSA-N 0 1 286.372 -0.261 10 0 CBAEMN CN1CCO[C@@H]2CN(c3ncnc4n[nH]cc43)C[C@H]21 ZINC000301671640 277125516 /nfs/dbraw/zinc/12/55/16/277125516.db2.gz QPFKPDROTCTEMY-NXEZZACHSA-N 0 1 260.301 -0.128 10 0 CBAEMN CN1CC[C@@H]2OCCN(C(=O)C3(O)CCOCC3)[C@@H]2C1 ZINC000329191186 277150028 /nfs/dbraw/zinc/15/00/28/277150028.db2.gz QKKVUMUTBFPWBQ-NEPJUHHUSA-N 0 1 284.356 -0.541 10 0 CBAEMN CC(C)(C)NC(=O)CN1CCC[C@@](O)(C(N)=O)C1 ZINC000311233723 277166124 /nfs/dbraw/zinc/16/61/24/277166124.db2.gz XXPZVEXAGPVFKO-LBPRGKRZSA-N 0 1 257.334 -0.787 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@@](O)(C(F)(F)F)C1 ZINC000262510309 277246719 /nfs/dbraw/zinc/24/67/19/277246719.db2.gz JLZMFBWZFRUJQT-APPZFPTMSA-N 0 1 270.251 -0.124 10 0 CBAEMN CO[C@H]1C[C@@H](C(=O)N2C[C@@H]3CC[C@H](O)[C@H]3C2)N(C)C1 ZINC000329070722 277346581 /nfs/dbraw/zinc/34/65/81/277346581.db2.gz YPOVLLGKEILQOB-VLJOUNFMSA-N 0 1 268.357 -0.065 10 0 CBAEMN CC(=O)N[C@H]1CCCN(CCCS(N)(=O)=O)C1 ZINC000170913119 278179019 /nfs/dbraw/zinc/17/90/19/278179019.db2.gz UYPWOLAQOWEQCO-JTQLQIEISA-N 0 1 263.363 -0.735 10 0 CBAEMN C[C@H](C(=O)NC1(c2nn[n-]n2)CCCC1)C1C[NH2+]C1 ZINC000262324745 279219657 /nfs/dbraw/zinc/21/96/57/279219657.db2.gz DDNHDAALQZAOFE-QMMMGPOBSA-N 0 1 264.333 -0.059 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)N[C@@H]2CCN(C)C2=O)C[C@H]1C ZINC000248615184 290099701 /nfs/dbraw/zinc/09/97/01/290099701.db2.gz LUOIDGPQBRJRCI-GRYCIOLGSA-N 0 1 298.387 -0.686 10 0 CBAEMN NC(=O)[C@H]1COCCN1C(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000091783579 303333208 /nfs/dbraw/zinc/33/32/08/303333208.db2.gz IQRCYAHGVUIGCW-LDYMZIIASA-N 0 1 278.312 -0.458 10 0 CBAEMN COC[C@@H](N)C(=O)N(CCC(=O)OC)C[C@@H]1CCCO1 ZINC000566677243 334660120 /nfs/dbraw/zinc/66/01/20/334660120.db2.gz XNHKCQSPQYUBKW-WDEREUQCSA-N 0 1 288.344 -0.469 10 0 CBAEMN CC(C)[C@H](CNC(=O)CC(=O)[O-])N1CC[NH+](C)CC1 ZINC000050918966 519815214 /nfs/dbraw/zinc/81/52/14/519815214.db2.gz KSKNZWDNFKCBEO-NSHDSACASA-N 0 1 271.361 -0.151 10 0 CBAEMN CCCN1CCN([C@H]2CS(=O)(=O)C[C@@H]2N)CC1 ZINC000054492805 519860226 /nfs/dbraw/zinc/86/02/26/519860226.db2.gz VMCULHRMUMSYNV-QWRGUYRKSA-N 0 1 261.391 -0.862 10 0 CBAEMN CCN(C[C@@H]1CCCO1)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054493174 521228837 /nfs/dbraw/zinc/22/88/37/521228837.db2.gz ZAIDDFGCJJOYHO-GARJFASQSA-N 0 1 262.375 -0.388 10 0 CBAEMN CC[N@H+]1CCC[C@@H](NC(=O)N[C@@H](CO)C(=O)[O-])C1 ZINC000049227694 521621388 /nfs/dbraw/zinc/62/13/88/521621388.db2.gz SPDMZBNIWYOCAN-BDAKNGLRSA-N 0 1 259.306 -0.785 10 0 CBAEMN COc1cc(CNC(=O)[C@@H]2CNCCO2)ccn1 ZINC000062055597 522430390 /nfs/dbraw/zinc/43/03/90/522430390.db2.gz ZOARANYBNQSOLP-JTQLQIEISA-N 0 1 251.286 -0.305 10 0 CBAEMN CNc1cc(S(=O)(=O)NCc2nn[nH]n2)ccn1 ZINC000050672814 522573640 /nfs/dbraw/zinc/57/36/40/522573640.db2.gz YJLPHSFYCLLGOS-UHFFFAOYSA-N 0 1 269.290 -0.885 10 0 CBAEMN CCn1c(SC[C@H](NC2CC2)C(N)=O)n[nH]c1=O ZINC000061607653 523238529 /nfs/dbraw/zinc/23/85/29/523238529.db2.gz HQXOHLXLTWULED-ZETCQYMHSA-N 0 1 271.346 -0.711 10 0 CBAEMN CN(Cc1cccnc1)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000054493550 523421015 /nfs/dbraw/zinc/42/10/15/523421015.db2.gz NCQZMNNAZTVOMQ-QWRGUYRKSA-N 0 1 255.343 -0.362 10 0 CBAEMN COCC[N@@H+](C)CCNC(=O)N[C@H](C)CC(=O)[O-] ZINC000061400182 523594476 /nfs/dbraw/zinc/59/44/76/523594476.db2.gz JWGDDOWGIKZNDC-SECBINFHSA-N 0 1 261.322 -0.273 10 0 CBAEMN COCCN([C@H](C)COC)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054493396 523782434 /nfs/dbraw/zinc/78/24/34/523782434.db2.gz UGWBEYXHKFVHKE-OUAUKWLOSA-N 0 1 280.390 -0.906 10 0 CBAEMN CSCC[C@@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027730 571769122 /nfs/dbraw/zinc/76/91/22/571769122.db2.gz MWAYJIAKVUBKKP-RKDXNWHRSA-N 0 1 286.357 -0.398 10 0 endogenous,in-man CBAEMN CC[C@H](C)[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000006024697 574412672 /nfs/dbraw/zinc/41/26/72/574412672.db2.gz IDXZDKMBEXLFMB-FXBDTBDDSA-N 0 1 268.317 -0.105 10 0 endogenous,in-man CBAEMN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000069485885 574415521 /nfs/dbraw/zinc/41/55/21/574415521.db2.gz QNBYCZTZNOVDMI-SZEHBUNVSA-N 0 1 268.317 -0.105 10 0 endogenous,in-vitro CBAEMN Cc1cn[nH]c1CN1CCN([C@]2(C(N)=O)CCOC2)CC1 ZINC000886026688 584430431 /nfs/dbraw/zinc/43/04/31/584430431.db2.gz JADUSJWLAVNKFF-CQSZACIVSA-N 0 1 293.371 -0.520 10 0 CBAEMN CO[C@H]1CCCCN(CC(=O)N2CC(N(C)C)C2)C1=O ZINC000886074735 584430870 /nfs/dbraw/zinc/43/08/70/584430870.db2.gz RVIWNESXOSNQJE-LBPRGKRZSA-N 0 1 283.372 -0.214 10 0 CBAEMN Cc1cc(CC(=O)N[C@H]2C[C@@H](O)[C@@H]2n2cccn2)[nH]n1 ZINC000888079455 584483147 /nfs/dbraw/zinc/48/31/47/584483147.db2.gz NJXHEAMPIXYQQS-DMDPSCGWSA-N 0 1 275.312 -0.052 10 0 CBAEMN O=C(N[C@@H]1CCCn2ncnc21)C1CN([C@H]2CCOC2)C1 ZINC000896892447 584706428 /nfs/dbraw/zinc/70/64/28/584706428.db2.gz KGTQEICJOGVHCI-NWDGAFQWSA-N 0 1 291.355 -0.050 10 0 CBAEMN CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000900395252 584802563 /nfs/dbraw/zinc/80/25/63/584802563.db2.gz WKFBYCNHGJQJCY-BDAKNGLRSA-N 0 1 296.356 -0.215 10 0 CBAEMN Nc1nc2c(s1)CN(C(=O)[C@@H]1CNCCO1)CC2 ZINC000072152878 656042371 /nfs/dbraw/zinc/04/23/71/656042371.db2.gz UNMLHAXFDDRWFT-QMMMGPOBSA-N 0 1 268.342 -0.402 10 0 CBAEMN Cn1nc2c(cc1=O)CN(CCN1CCCC1=O)CC2 ZINC000078622808 656047450 /nfs/dbraw/zinc/04/74/50/656047450.db2.gz FOJWAWKHMRCURX-UHFFFAOYSA-N 0 1 276.340 -0.239 10 0 CBAEMN COC(=O)[C@H]1CN(CC(=O)NC(=O)NC2CC2)C[C@H]1C ZINC000094996397 656061707 /nfs/dbraw/zinc/06/17/07/656061707.db2.gz QBHPAERQKSRFEB-SCZZXKLOSA-N 0 1 283.328 -0.285 10 0 CBAEMN COCCCNC(=O)CN1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000095015419 656063010 /nfs/dbraw/zinc/06/30/10/656063010.db2.gz MNOHAQBYGTZCBJ-QWRGUYRKSA-N 0 1 272.345 -0.120 10 0 CBAEMN C[C@H](O)CN1CCN(CC(=O)N2CCO[C@@H](C)C2)C[C@H]1C ZINC000247057735 656118973 /nfs/dbraw/zinc/11/89/73/656118973.db2.gz FQTXSNOXYNFAFN-RDBSUJKOSA-N 0 1 299.415 -0.379 10 0 CBAEMN C[C@H](O)CN1CCN(CC(=O)N2CCO[C@@H](C)C2)C[C@@H]1C ZINC000247057696 656119367 /nfs/dbraw/zinc/11/93/67/656119367.db2.gz FQTXSNOXYNFAFN-IHRRRGAJSA-N 0 1 299.415 -0.379 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NS(C)(=O)=O)C1 ZINC000261564103 656124773 /nfs/dbraw/zinc/12/47/73/656124773.db2.gz CGXXJYVPDQGBCD-UHFFFAOYSA-N 0 1 250.320 -0.527 10 0 CBAEMN CC[C@@H](C)[C@H]([NH3+])C(=O)NCCCc1nc(=O)[n-][nH]1 ZINC000262132078 656129408 /nfs/dbraw/zinc/12/94/08/656129408.db2.gz MUORCSGGBCGTCX-APPZFPTMSA-N 0 1 255.322 -0.480 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(=O)NCc1ccc(OC)cc1 ZINC000262238719 656130079 /nfs/dbraw/zinc/13/00/79/656130079.db2.gz HOMYEWLTXKWNSW-GFCCVEGCSA-N 0 1 295.339 -0.599 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000262296535 656130982 /nfs/dbraw/zinc/13/09/82/656130982.db2.gz NLEGTKXPTLZMIY-SECBINFHSA-N 0 1 278.312 -0.211 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@@H](O)c1ccccc1OC ZINC000262339870 656131796 /nfs/dbraw/zinc/13/17/96/656131796.db2.gz SRQAFGLOZYQELW-GHMZBOCLSA-N 0 1 268.313 -0.182 10 0 CBAEMN COC[C@@H](N)C(=O)N1C[C@H](C(N)=O)Cc2ccccc21 ZINC000262591895 656132801 /nfs/dbraw/zinc/13/28/01/656132801.db2.gz WIVXHSNHZJMEKI-GHMZBOCLSA-N 0 1 277.324 -0.349 10 0 CBAEMN CC(=O)NCC(=O)NC1CC([N@H+](CC(=O)[O-])CC2CC2)C1 ZINC000262703078 656133519 /nfs/dbraw/zinc/13/35/19/656133519.db2.gz IQOADFHQRCSYSI-UHFFFAOYSA-N 0 1 297.355 -0.434 10 0 CBAEMN COC(=O)c1ncsc1S(=O)(=O)N[C@H](C)[C@H](C)O ZINC000344909905 656154452 /nfs/dbraw/zinc/15/44/52/656154452.db2.gz DJKINVHBKUPMLE-RITPCOANSA-N 0 1 294.354 -0.023 10 0 CBAEMN COC[C@]1(C(=O)N(C)C[C@H]2CCCO2)CNCCO1 ZINC000710787514 656201363 /nfs/dbraw/zinc/20/13/63/656201363.db2.gz GHHZWPRPWVAOJW-YPMHNXCESA-N 0 1 272.345 -0.371 10 0 CBAEMN COC[C@@]1(C(=O)NCC[C@@H]2CCCO2)CNCCO1 ZINC000710791916 656202364 /nfs/dbraw/zinc/20/23/64/656202364.db2.gz YZNCACGBWCVAFY-WCQYABFASA-N 0 1 272.345 -0.323 10 0 CBAEMN COC[C@]1(C(=O)N2CCC([C@@H](C)O)CC2)CNCCO1 ZINC000710814667 656203147 /nfs/dbraw/zinc/20/31/47/656203147.db2.gz ZBIVKUVXSPPWCY-RISCZKNCSA-N 0 1 286.372 -0.389 10 0 CBAEMN COC[C@@]1(C(=O)N2CCC([C@@H](C)O)CC2)CNCCO1 ZINC000710814659 656203518 /nfs/dbraw/zinc/20/35/18/656203518.db2.gz ZBIVKUVXSPPWCY-BXUZGUMPSA-N 0 1 286.372 -0.389 10 0 CBAEMN COC[C@@]1(C(=O)NC[C@H](O)C(C)(C)C)CNCCO1 ZINC000710854043 656205878 /nfs/dbraw/zinc/20/58/78/656205878.db2.gz SOEFLWCYFKPHDF-GXFFZTMASA-N 0 1 274.361 -0.485 10 0 CBAEMN COCC1CC(NS(=O)(=O)C[C@H]2CNCCO2)C1 ZINC000713972553 656214869 /nfs/dbraw/zinc/21/48/69/656214869.db2.gz KPGYVQFSYQNPQM-VQXHTEKXSA-N 0 1 278.374 -0.681 10 0 CBAEMN CC[C@H]1CN(C(=O)CC(=O)OC)CC[N@H+]1C[C@H](C)O ZINC000906827342 656402777 /nfs/dbraw/zinc/40/27/77/656402777.db2.gz RDMKHNCRWRAELA-QWRGUYRKSA-N 0 1 272.345 -0.147 10 0 CBAEMN CC[C@H]1CN(C(=O)CC(=O)OC)CCN1C[C@H](C)O ZINC000906827342 656402778 /nfs/dbraw/zinc/40/27/78/656402778.db2.gz RDMKHNCRWRAELA-QWRGUYRKSA-N 0 1 272.345 -0.147 10 0 CBAEMN C=CC(=O)N(CC)CC(=O)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000908087295 656638981 /nfs/dbraw/zinc/63/89/81/656638981.db2.gz PAJPCNTXFUMTSH-SNVBAGLBSA-N 0 1 293.327 -0.261 10 0 CBAEMN C/C=C/[C@H](O)C(=O)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000908087270 656640086 /nfs/dbraw/zinc/64/00/86/656640086.db2.gz OKHBIKHHKQPVNC-ALCGYSGWSA-N 0 1 252.274 -0.358 10 0 CBAEMN C/C=C\[C@H](O)C(=O)N1CCOC[C@H]1c1nnc[nH]1 ZINC000908087273 656640607 /nfs/dbraw/zinc/64/06/07/656640607.db2.gz OKHBIKHHKQPVNC-KAAOYLEMSA-N 0 1 252.274 -0.358 10 0 CBAEMN CN(C(=O)[C@H]1C[N@H+]2CCC[C@@H]2CO1)c1nnn[n-]1 ZINC000912616913 657299230 /nfs/dbraw/zinc/29/92/30/657299230.db2.gz PLVUBAFIKKNMNK-HTQZYQBOSA-N 0 1 252.278 -0.974 10 0 CBAEMN CCOC(=O)N1CCC(NC(=O)[C@H](N)COC)CC1 ZINC000167737262 334930109 /nfs/dbraw/zinc/93/01/09/334930109.db2.gz IVQVZXJPDBMYQK-SNVBAGLBSA-N 0 1 273.333 -0.303 10 0 CBAEMN CO[C@H](CNC(=O)CNC(=O)CN)c1ccc(F)cc1 ZINC000125128812 187171078 /nfs/dbraw/zinc/17/10/78/187171078.db2.gz YCMVGEXYVUSGRG-LLVKDONJSA-N 0 1 283.303 -0.296 10 0 CBAEMN C[C@@H]1CC[C@@H](C(=O)NCCN2CCN(C)CC2)O1 ZINC000125261630 187177378 /nfs/dbraw/zinc/17/73/78/187177378.db2.gz PBJWAWNNCLVNNB-NEPJUHHUSA-N 0 1 255.362 -0.083 10 0 CBAEMN CC[C@H](C)N1C(=O)C[C@H](NCc2nnc[nH]2)C1=O ZINC000103064227 185805302 /nfs/dbraw/zinc/80/53/02/185805302.db2.gz ZVQNAFDLIJHBLW-YUMQZZPRSA-N 0 1 251.290 -0.180 10 0 CBAEMN CN(Cc1cc[nH]n1)C(=O)CN1CCC(C(N)=O)CC1 ZINC000091651676 180216801 /nfs/dbraw/zinc/21/68/01/180216801.db2.gz UNJBWTNBLGNSDA-UHFFFAOYSA-N 0 1 279.344 -0.435 10 0 CBAEMN CN1CCN(CCOC(=O)c2ccc[n+]([O-])c2)CC1 ZINC000022861816 351356340 /nfs/dbraw/zinc/35/63/40/351356340.db2.gz UVKZQMDOZWBRGD-UHFFFAOYSA-N 0 1 265.313 -0.276 10 0 CBAEMN CN1CCO[C@H](CN[C@@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000091667848 351745841 /nfs/dbraw/zinc/74/58/41/351745841.db2.gz NSKUMNXUPHULAX-GHMZBOCLSA-N 0 1 267.329 -0.804 10 0 CBAEMN Cc1cc(C)nc(S(=O)(=O)[N-][C@@H]2CC[NH2+]C2)n1 ZINC000095068847 351766801 /nfs/dbraw/zinc/76/68/01/351766801.db2.gz YOELUVMJIAIUME-SECBINFHSA-N 0 1 256.331 -0.266 10 0 CBAEMN CC(C)N1CCO[C@H](CN2CCN(C(N)=O)CC2)C1 ZINC000117467803 351826566 /nfs/dbraw/zinc/82/65/66/351826566.db2.gz PTPQXKULNVJPRN-GFCCVEGCSA-N 0 1 270.377 -0.208 10 0 CBAEMN C[NH+]1CCN(C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)[O-])CC1 ZINC000145042151 351927133 /nfs/dbraw/zinc/92/71/33/351927133.db2.gz JUQMLSGOTNKJKI-LNFKQOIKSA-N 0 1 268.313 -0.361 10 0 CBAEMN CCN(CC(=O)NC[C@@H]1CN(C)CCO1)C1CC1 ZINC000151850848 351936485 /nfs/dbraw/zinc/93/64/85/351936485.db2.gz GOPDJBJYUCKXPD-GFCCVEGCSA-N 0 1 255.362 -0.083 10 0 CBAEMN CC[C@@H](O)CN1CCN(Cc2nccc(N)n2)CC1 ZINC000135105465 351911932 /nfs/dbraw/zinc/91/19/32/351911932.db2.gz MKGQYIOXOFRAMG-LLVKDONJSA-N 0 1 265.361 -0.053 10 0 CBAEMN COC[C@H](N)C(=O)Nc1ccc(OCCC(N)=O)cc1 ZINC000159152369 351961289 /nfs/dbraw/zinc/96/12/89/351961289.db2.gz IISDLFXOFOBKIS-NSHDSACASA-N 0 1 281.312 -0.147 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1 ZINC000159832551 351967252 /nfs/dbraw/zinc/96/72/52/351967252.db2.gz JGNUSCRWBVUXPZ-QMMMGPOBSA-N 0 1 269.267 -0.333 10 0 CBAEMN CCC[C@@H](C(=O)NCC(=O)NCCOC)N(C)C ZINC000162100554 351977051 /nfs/dbraw/zinc/97/70/51/351977051.db2.gz BHBWDFPTGPATGT-JTQLQIEISA-N 0 1 259.350 -0.405 10 0 CBAEMN CC[C@H](O)CN1CCN([C@@H]2CCN(C)C2=O)CC1 ZINC000174075344 352044754 /nfs/dbraw/zinc/04/47/54/352044754.db2.gz IPBYCTUBTXWCPJ-NWDGAFQWSA-N 0 1 255.362 -0.394 10 0 CBAEMN COCCN1CCN(c2nccn(C)c2=O)C[C@@H]1C ZINC000174734743 352051271 /nfs/dbraw/zinc/05/12/71/352051271.db2.gz OTULRQURWPDKKO-NSHDSACASA-N 0 1 266.345 -0.063 10 0 CBAEMN COCCCNC(=O)CN1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000175589985 352058247 /nfs/dbraw/zinc/05/82/47/352058247.db2.gz ZHTARTCPZCXZAH-KBPBESRZSA-N 0 1 299.415 -0.208 10 0 CBAEMN CCOCCNC(=O)CN1C[C@@H](C)[C@H](N2CCOCC2)C1 ZINC000176025031 352062272 /nfs/dbraw/zinc/06/22/72/352062272.db2.gz NWMYUAJMAOHQTI-ZIAGYGMSSA-N 0 1 299.415 -0.208 10 0 CBAEMN C[C@H](CS(C)(=O)=O)C(=O)N1CC[C@H](N(C)C)C1 ZINC000176751078 352067984 /nfs/dbraw/zinc/06/79/84/352067984.db2.gz JVZXBVCDCGKTBM-ZJUUUORDSA-N 0 1 262.375 -0.170 10 0 CBAEMN COCCN1CCN(Cc2ncnn2C)C[C@@H]1C ZINC000177131027 352070507 /nfs/dbraw/zinc/07/05/07/352070507.db2.gz XSHJCELPRJUMTD-NSHDSACASA-N 0 1 253.350 -0.032 10 0 CBAEMN CCCCCN(CC(N)=O)C[C@@H](O)CN1CCCC1=O ZINC000183050274 352107394 /nfs/dbraw/zinc/10/73/94/352107394.db2.gz VESWMYNNJNTXQL-GFCCVEGCSA-N 0 1 285.388 -0.053 10 0 CBAEMN O=C(Cn1cnnn1)N1CCN2CCCC[C@H]2C1 ZINC000195083756 352221558 /nfs/dbraw/zinc/22/15/58/352221558.db2.gz ALZLYFPPCWLFNN-JTQLQIEISA-N 0 1 250.306 -0.630 10 0 CBAEMN C[C@@H](NS(C)(=O)=O)C(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000195318247 352224563 /nfs/dbraw/zinc/22/45/63/352224563.db2.gz RRQZPAPVLFRBGM-GHMZBOCLSA-N 0 1 289.401 -0.379 10 0 CBAEMN C[C@@H](NS(C)(=O)=O)C(=O)N1CCN2CCCC[C@@H]2C1 ZINC000195318247 352224565 /nfs/dbraw/zinc/22/45/65/352224565.db2.gz RRQZPAPVLFRBGM-GHMZBOCLSA-N 0 1 289.401 -0.379 10 0 CBAEMN O=C(CCC(=O)N1CC[N@H+]2CCC[C@H]2C1)N1CCOCC1 ZINC000195323090 352224676 /nfs/dbraw/zinc/22/46/76/352224676.db2.gz QKSJWMYXOOUXTM-ZDUSSCGKSA-N 0 1 295.383 -0.068 10 0 CBAEMN CCCNC(=O)NC(=O)CN1CC[C@H](CCO)C1 ZINC000227567443 352258027 /nfs/dbraw/zinc/25/80/27/352258027.db2.gz QHSNHKABSSKAPR-SNVBAGLBSA-N 0 1 257.334 -0.074 10 0 CBAEMN CCCNC(=O)CN(C)C(=O)CN1CC[C@@H](CCO)C1 ZINC000227568614 352258433 /nfs/dbraw/zinc/25/84/33/352258433.db2.gz FEANBQSWHXRZML-LBPRGKRZSA-N 0 1 285.388 -0.325 10 0 CBAEMN Cc1c(CNCCS(=O)(=O)N(C)C)cnn1C ZINC000230990189 352274982 /nfs/dbraw/zinc/27/49/82/352274982.db2.gz VJKKZFAQDNQLFL-UHFFFAOYSA-N 0 1 260.363 -0.290 10 0 CBAEMN COC(=O)c1cncc(NC[C@@H]2COCCN2)n1 ZINC000234632993 352283544 /nfs/dbraw/zinc/28/35/44/352283544.db2.gz XENUGTSCWRCRGJ-MRVPVSSYSA-N 0 1 252.274 -0.337 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)N[C@@H]2CCOC2)C[C@@H]1C ZINC000248598925 352354066 /nfs/dbraw/zinc/35/40/66/352354066.db2.gz ISNXHYCDINHCNT-SDDRHHMPSA-N 0 1 271.361 -0.128 10 0 CBAEMN CC(C)(C)OC[C@@H](O)CN1CC[C@@H](NS(C)(=O)=O)C1 ZINC000247104699 352342697 /nfs/dbraw/zinc/34/26/97/352342697.db2.gz MTVRNRAPLULADL-MNOVXSKESA-N 0 1 294.417 -0.214 10 0 CBAEMN CCOCCN1CCN(Cc2nc(N)nc(N)n2)C[C@H]1C ZINC000247050444 352342951 /nfs/dbraw/zinc/34/29/51/352342951.db2.gz FGRXUQIIBOMOSU-SNVBAGLBSA-N 0 1 295.391 -0.421 10 0 CBAEMN COCCN1CCN(Cc2noc(CN)n2)C[C@H]1C ZINC000261893671 352399495 /nfs/dbraw/zinc/39/94/95/352399495.db2.gz AQFFADCYJCLBFT-SNVBAGLBSA-N 0 1 269.349 -0.319 10 0 CBAEMN O=C(CN1CC[C@H](CCO)C1)NC[C@H]1CCCO1 ZINC000252895775 352380636 /nfs/dbraw/zinc/38/06/36/352380636.db2.gz ZUVCAFXPLJMUFY-VXGBXAGGSA-N 0 1 256.346 -0.014 10 0 CBAEMN CCOC(=O)[C@@H](N)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000253079376 352381833 /nfs/dbraw/zinc/38/18/33/352381833.db2.gz UNPAPLGKYUBCJM-QWRGUYRKSA-N 0 1 269.345 -0.427 10 0 CBAEMN C[C@H](O)C[N@@H+](C[C@@H](O)CN1CCCC1=O)[C@@H](C)CO ZINC000248933285 352357372 /nfs/dbraw/zinc/35/73/72/352357372.db2.gz MWHIOLLBOMXTEO-SRVKXCTJSA-N 0 1 274.361 -0.967 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(Cc2c(C)noc2C)CC1 ZINC000262225769 352411290 /nfs/dbraw/zinc/41/12/90/352411290.db2.gz GEBKDBKNQPJENN-ZDUSSCGKSA-N 0 1 296.371 -0.091 10 0 CBAEMN COC[C@@H](N)C(=O)NCCNC(=O)c1ccccc1F ZINC000262214575 352411616 /nfs/dbraw/zinc/41/16/16/352411616.db2.gz FFACRJVDWDSAPL-LLVKDONJSA-N 0 1 283.303 -0.355 10 0 CBAEMN CC[C@H]1CN(C(=O)[C@H]2NCCO[C@@H]2C)CCN1C[C@@H](C)O ZINC000262251958 352412203 /nfs/dbraw/zinc/41/22/03/352412203.db2.gz LPBMIQHQHLBIQN-MQYQWHSLSA-N 0 1 299.415 -0.333 10 0 CBAEMN CCCNC(=O)[C@H]1CCCN(C(=O)[C@H](N)COC)C1 ZINC000262263581 352412663 /nfs/dbraw/zinc/41/26/63/352412663.db2.gz JQKFBVZPSXFPAE-WDEREUQCSA-N 0 1 271.361 -0.275 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@H](NC(=O)C(C)C)C1 ZINC000262265593 352413405 /nfs/dbraw/zinc/41/34/05/352413405.db2.gz JWOLKAUSIWMDIG-QWRGUYRKSA-N 0 1 271.361 -0.277 10 0 CBAEMN CCc1nsc(N2CCN(C(=O)[C@H](N)COC)CC2)n1 ZINC000262298068 352414394 /nfs/dbraw/zinc/41/43/94/352414394.db2.gz NPGKZHLFUHRUFI-SECBINFHSA-N 0 1 299.400 -0.277 10 0 CBAEMN CCO[C@@H]1C[C@H](O)C12CCN(C(=O)[C@@H](N)COC)CC2 ZINC000262302484 352415380 /nfs/dbraw/zinc/41/53/80/352415380.db2.gz OAJOSMDNTANCTM-SDDRHHMPSA-N 0 1 286.372 -0.261 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000262332251 352416391 /nfs/dbraw/zinc/41/63/91/352416391.db2.gz RTXSROBPUPSPGX-GHMZBOCLSA-N 0 1 265.313 -0.827 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1cc(C(=O)OC)n(C)c1 ZINC000262329325 352416406 /nfs/dbraw/zinc/41/64/06/352416406.db2.gz RLHKYQUFPXZKCU-MRVPVSSYSA-N 0 1 255.274 -0.276 10 0 CBAEMN COC[C@H](N)C(=O)NCCC(=O)NC1CCCCC1 ZINC000262330125 352416519 /nfs/dbraw/zinc/41/65/19/352416519.db2.gz RNHGOUCUYSSVNC-NSHDSACASA-N 0 1 271.361 -0.085 10 0 CBAEMN COC[C@@H](N)C(=O)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000262347720 352417531 /nfs/dbraw/zinc/41/75/31/352417531.db2.gz UDVOAWJEPZAZSX-SNVBAGLBSA-N 0 1 271.361 -0.182 10 0 CBAEMN COC[C@H](N)C(=O)NCc1ccnc(-n2cccn2)c1 ZINC000262360730 352418259 /nfs/dbraw/zinc/41/82/59/352418259.db2.gz VOXGZLLEMSDABW-NSHDSACASA-N 0 1 275.312 -0.143 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H](C)[C@H](C)N1CCOCC1 ZINC000262353444 352418528 /nfs/dbraw/zinc/41/85/28/352418528.db2.gz UTYOAWOXHNNPBC-VWYCJHECSA-N 0 1 259.350 -0.815 10 0 CBAEMN COC[C@H](N)C(=O)N(CCC(=O)OC)Cc1ccncc1 ZINC000262374556 352419318 /nfs/dbraw/zinc/41/93/18/352419318.db2.gz XAJXSJNFDFGNFJ-LBPRGKRZSA-N 0 1 295.339 -0.053 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@H](C(=O)NCC2CC2)C1 ZINC000262396561 352419971 /nfs/dbraw/zinc/41/99/71/352419971.db2.gz ZGXGMVODEFUIGS-NWDGAFQWSA-N 0 1 283.372 -0.275 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@H](C(=O)NCC2CC2)C1 ZINC000262396562 352420007 /nfs/dbraw/zinc/42/00/07/352420007.db2.gz ZGXGMVODEFUIGS-RYUDHWBXSA-N 0 1 283.372 -0.275 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000262396563 352420498 /nfs/dbraw/zinc/42/04/98/352420498.db2.gz ZGXGMVODEFUIGS-VXGBXAGGSA-N 0 1 283.372 -0.275 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NS(=O)(=O)N(C)C)C1 ZINC000262460962 352422768 /nfs/dbraw/zinc/42/27/68/352422768.db2.gz KDUFRXLCFMMUKO-UHFFFAOYSA-N 0 1 279.362 -0.680 10 0 CBAEMN COC[C@H](N)C(=O)Nc1ccc(OC)c(-n2cnnn2)c1 ZINC000262512146 352424256 /nfs/dbraw/zinc/42/42/56/352424256.db2.gz JSROFANQMQPXPH-VIFPVBQESA-N 0 1 292.299 -0.417 10 0 CBAEMN O=C(CC[N@H+]1CCC[C@@H](n2cncn2)C1)N1CCNCC1 ZINC000262019553 352403041 /nfs/dbraw/zinc/40/30/41/352403041.db2.gz GBWFOUSFVFZNAH-CYBMUJFWSA-N 0 1 292.387 -0.263 10 0 CBAEMN C[C@H](NS(=O)(=O)C[C@H]1CNCCO1)[C@H]1CCCO1 ZINC000310910344 352763133 /nfs/dbraw/zinc/76/31/33/352763133.db2.gz DXGUYVGFIXUXBG-HBNTYKKESA-N 0 1 278.374 -0.538 10 0 CBAEMN CO[C@@H]1C[C@@H](CO)N(CCN2C(=O)NC(C)(C)C2=O)C1 ZINC000313022299 352777012 /nfs/dbraw/zinc/77/70/12/352777012.db2.gz PHNFRLFDKKVHHZ-VHSXEESVSA-N 0 1 285.344 -0.602 10 0 CBAEMN Cc1nc([C@@H]2CN(C(=O)C3CC(=O)C3)CCO2)n[nH]1 ZINC000137308415 187896560 /nfs/dbraw/zinc/89/65/60/187896560.db2.gz FDEBMPYHHWZJGN-JTQLQIEISA-N 0 1 264.285 -0.008 10 0 CBAEMN CN1CCO[C@@H]2CN(c3nnc(Cl)cc3C(N)=O)C[C@@H]21 ZINC000153183657 188069797 /nfs/dbraw/zinc/06/97/97/188069797.db2.gz MCQFDELRYYTECX-DTWKUNHWSA-N 0 1 297.746 -0.252 10 0 CBAEMN COC(=O)[C@H](CC(C)C)N1CCC[C@](O)(C(N)=O)C1 ZINC000352371491 353482871 /nfs/dbraw/zinc/48/28/71/353482871.db2.gz JGTHBPKKWURAGR-GXFFZTMASA-N 0 1 272.345 -0.114 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@@](C)(c2cnn(C)c2)C1 ZINC000262232066 137711219 /nfs/dbraw/zinc/71/12/19/137711219.db2.gz GYQQWYLBERQWCG-WCQYABFASA-N 0 1 282.344 -0.532 10 0 CBAEMN C[C@@H]1OCC[C@@H]1NS(=O)(=O)C[C@H]1CNCCO1 ZINC000384106820 353785379 /nfs/dbraw/zinc/78/53/79/353785379.db2.gz XJAIRLLDEHKNBO-AEJSXWLSSA-N 0 1 264.347 -0.928 10 0 CBAEMN CCCNC(=O)NC(=O)CN1C[C@H](C)C[C@H](O)C1 ZINC000401736669 353803255 /nfs/dbraw/zinc/80/32/55/353803255.db2.gz IILVHJZLSVIPNG-ZJUUUORDSA-N 0 1 257.334 -0.075 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@@H]2C1)NC[C@H]1CCCO1 ZINC000404171316 353805369 /nfs/dbraw/zinc/80/53/69/353805369.db2.gz XVWASJMDXZGMIS-UPJWGTAASA-N 0 1 283.372 -0.656 10 0 CBAEMN O=C(c1ncccc1[O-])N1CC[C@@H]2OCC[NH2+][C@@H]2C1 ZINC000404225382 353806443 /nfs/dbraw/zinc/80/64/43/353806443.db2.gz NFWMJXQAWSHUCN-KOLCDFICSA-N 0 1 263.297 -0.010 10 0 CBAEMN O=S(=O)(N1CCCCC1)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404218157 353806667 /nfs/dbraw/zinc/80/66/67/353806667.db2.gz ZJIGEXXLKKAULI-NWDGAFQWSA-N 0 1 289.401 -0.220 10 0 CBAEMN CCc1nnc(CN(C)CC(=O)N2CCNCC2)n1C ZINC000567235377 354783249 /nfs/dbraw/zinc/78/32/49/354783249.db2.gz IHNKBIAIIHPEBX-UHFFFAOYSA-N 0 1 280.376 -0.759 10 0 CBAEMN CC(C)n1nnnc1CN(C)CC(=O)N1CCNCC1 ZINC000573001680 354902847 /nfs/dbraw/zinc/90/28/47/354902847.db2.gz VJZFVFIWVSSDAF-UHFFFAOYSA-N 0 1 281.364 -0.882 10 0 CBAEMN NS(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@H](F)CN2)cc1 ZINC000584781931 355038385 /nfs/dbraw/zinc/03/83/85/355038385.db2.gz QQWIGQSKDNMMKG-OIBJUYFYSA-N 0 1 287.316 -0.028 10 0 CBAEMN COC[C@H](N)C(=O)NC1CCC(C(=O)OC)CC1 ZINC000592134416 355133294 /nfs/dbraw/zinc/13/32/94/355133294.db2.gz UAZWIEORWWBORA-RTBKNWGFSA-N 0 1 258.318 -0.192 10 0 CBAEMN COC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CNCCO2)C1 ZINC000593912201 355229113 /nfs/dbraw/zinc/22/91/13/355229113.db2.gz YTDDXOBPGGEYFT-ZJUUUORDSA-N 0 1 256.302 -0.614 10 0 CBAEMN COC(=O)[C@@H]1CCCN(C(=O)[C@@]2(C)CNCCO2)C1 ZINC000602519742 355656715 /nfs/dbraw/zinc/65/67/15/355656715.db2.gz JCMAQZPVMOFPPM-ZWNOBZJWSA-N 0 1 270.329 -0.224 10 0 CBAEMN O=S(=O)(c1ccccc1)N1CCOC[C@@H]1c1nn[nH]n1 ZINC000616642265 356105178 /nfs/dbraw/zinc/10/51/78/356105178.db2.gz WXONUCPFDJFBSG-SNVBAGLBSA-N 0 1 295.324 -0.038 10 0 CBAEMN O=S(=O)(c1ccccc1)N1CCO[C@H](c2nn[nH]n2)C1 ZINC000616644135 356105878 /nfs/dbraw/zinc/10/58/78/356105878.db2.gz PRJYUQMEQCQBHB-JTQLQIEISA-N 0 1 295.324 -0.038 10 0 CBAEMN CC(C)(C)OC(=O)NCCN1CCOC[C@H](C(N)=O)C1 ZINC000616662316 356108125 /nfs/dbraw/zinc/10/81/25/356108125.db2.gz AKQLXZSUFBVSOR-SNVBAGLBSA-N 0 1 287.360 -0.055 10 0 CBAEMN NS(=O)(=O)N1CCc2ccccc2[C@H]1c1nn[nH]n1 ZINC000616690518 356109311 /nfs/dbraw/zinc/10/93/11/356109311.db2.gz OVDXWJNCMVFGEN-VIFPVBQESA-N 0 1 280.313 -0.649 10 0 CBAEMN O=S(=O)(N[C@@H]1CCOC[C@@H]1O)c1ccccc1O ZINC000625590585 356476243 /nfs/dbraw/zinc/47/62/43/356476243.db2.gz IPCXEDKZINHEOI-SCZZXKLOSA-N 0 1 273.310 -0.180 10 0 CBAEMN C[C@@H]1CN(C2CCN(C(=O)Cn3cnnn3)CC2)CCO1 ZINC000329016318 202154974 /nfs/dbraw/zinc/15/49/74/202154974.db2.gz KDQZSTDPBBOTGS-LLVKDONJSA-N 0 1 294.359 -0.615 10 0 CBAEMN Cn1cnc2c1ncnc2N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000634809648 357138267 /nfs/dbraw/zinc/13/82/67/357138267.db2.gz XQDPPMLGLJETBR-ZJUUUORDSA-N 0 1 274.328 -0.070 10 0 CBAEMN C[C@]1(C(=O)N2CC[C@@H](N3CCOCC3)C2)CNCCO1 ZINC000638073633 357410520 /nfs/dbraw/zinc/41/05/20/357410520.db2.gz FQCITEJYCXARNU-TZMCWYRMSA-N 0 1 283.372 -0.702 10 0 CBAEMN CCCCOC[C@H](O)CN1CCN(C)C[C@@H]1CO ZINC000639872193 357615760 /nfs/dbraw/zinc/61/57/60/357615760.db2.gz OMNPISDFYGEJTC-CHWSQXEVSA-N 0 1 260.378 -0.228 10 0 CBAEMN C[C@@H]1C[C@H](O)CCN1CCN1CCCS1(=O)=O ZINC000639940381 357618493 /nfs/dbraw/zinc/61/84/93/357618493.db2.gz ZXBGAMBGQQUXPE-GHMZBOCLSA-N 0 1 262.375 -0.133 10 0 CBAEMN CN(C)[C@@H]1CCN(S(=O)(=O)CCn2ccnc2)C1 ZINC000641316836 357691010 /nfs/dbraw/zinc/69/10/10/357691010.db2.gz SMNYCKZJBDAXOI-LLVKDONJSA-N 0 1 272.374 -0.151 10 0 CBAEMN CC(C)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1ccnn1C ZINC000643551871 357788018 /nfs/dbraw/zinc/78/80/18/357788018.db2.gz NBETUXSWOLKDLR-XQHKEYJVSA-N 0 1 269.345 -0.657 10 0 CBAEMN NC(=O)[C@@]1(O)CCCN(CC(=O)N2CCCCC2)C1 ZINC000367483069 283339997 /nfs/dbraw/zinc/33/99/97/283339997.db2.gz KHOWVUFCBHHLQH-CYBMUJFWSA-N 0 1 269.345 -0.689 10 0 CBAEMN O=C([O-])[C@@H]1CCC[N@H+]1C1CCN([C@@H]2CC(=O)NC2=O)CC1 ZINC000038042745 304113948 /nfs/dbraw/zinc/11/39/48/304113948.db2.gz FULLDRAIJKEYCL-WDEREUQCSA-N 0 1 295.339 -0.585 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)NCC(=O)N(C)C)C[C@H]1C ZINC000121298361 296183394 /nfs/dbraw/zinc/18/33/94/296183394.db2.gz JPNYNXIBGRJGDI-GHMZBOCLSA-N 0 1 286.376 -0.829 10 0 CBAEMN CO[C@H]1C[C@@H](C(=O)NCCN2CCSCC2)N(C)C1 ZINC000344953756 217366122 /nfs/dbraw/zinc/36/61/22/217366122.db2.gz UQQNECJJLJMAAP-RYUDHWBXSA-N 0 1 287.429 -0.130 10 0 CBAEMN CCCS(=O)(=O)N1CC[C@](O)(c2c[nH]nn2)C1 ZINC000583616303 374363699 /nfs/dbraw/zinc/36/36/99/374363699.db2.gz FAXOJZSCQMGISC-SECBINFHSA-N 0 1 260.319 -0.562 10 0 CBAEMN COC[C@]1(C(=O)[O-])CCC[N@H+]1CCCS(C)(=O)=O ZINC000643878126 374455131 /nfs/dbraw/zinc/45/51/31/374455131.db2.gz KEDJUFWBNMTHBX-NSHDSACASA-N 0 1 279.358 -0.013 10 0 CBAEMN CCN(CCOC)C(=O)[C@@H](N)CCS(C)(=O)=O ZINC000042495176 184556496 /nfs/dbraw/zinc/55/64/96/184556496.db2.gz SQMUCOVTJAFAAH-VIFPVBQESA-N 0 1 266.363 -0.757 10 0 CBAEMN COC[C@H](N)C(=O)NCCNC(=O)NC1CCCCC1 ZINC000262327074 285384826 /nfs/dbraw/zinc/38/48/26/285384826.db2.gz RDJGCEFJLPRVHO-NSHDSACASA-N 0 1 286.376 -0.292 10 0 CBAEMN CC[C@@H](O)CN1CCN([C@@H](C)C(=O)N(C)C)CC1 ZINC000174072200 286943356 /nfs/dbraw/zinc/94/33/56/286943356.db2.gz UGZZUDKDDVYHSA-NWDGAFQWSA-N 0 1 257.378 -0.148 10 0 CBAEMN COC(=O)C(CN1CCCCC1)(NC(C)=O)C(=O)OC ZINC000001693053 169743817 /nfs/dbraw/zinc/74/38/17/169743817.db2.gz SWUPWUGIEYNLPX-UHFFFAOYSA-N 0 1 286.328 -0.307 10 0 CBAEMN [NH3+][C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000005116874 170067885 /nfs/dbraw/zinc/06/78/85/170067885.db2.gz LNCFUHAPNTYMJB-IUCAKERBSA-N 0 1 252.274 -0.645 10 0 endogenous,in-man CBAEMN C[C@H](NC(=O)NCCC[NH+]1CCOCC1)C(=O)[O-] ZINC000006175319 170180640 /nfs/dbraw/zinc/18/06/40/170180640.db2.gz SLWKSWUNBNMHTP-VIFPVBQESA-N 0 1 259.306 -0.519 10 0 CBAEMN COC(=O)C1CCN(C(=O)N2CCNCC2)CC1 ZINC000019442148 170802723 /nfs/dbraw/zinc/80/27/23/170802723.db2.gz DAGKLCNPRBZVQA-UHFFFAOYSA-N 0 1 255.318 -0.103 10 0 CBAEMN CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCNCC1 ZINC000020184196 171047066 /nfs/dbraw/zinc/04/70/66/171047066.db2.gz XFSSUCOYXAZJAX-LLVKDONJSA-N 0 1 289.401 -0.378 10 0 CBAEMN O=C(C1CC1)N1CCC[C@@H]1C(=O)N1CCNCC1 ZINC000020184153 171047506 /nfs/dbraw/zinc/04/75/06/171047506.db2.gz ZJCCZHUFUYIXPU-LLVKDONJSA-N 0 1 251.330 -0.181 10 0 CBAEMN CC[N@H+]1CCC[C@@H]1CNS(=O)(=O)CCC(=O)[O-] ZINC000020245105 171098380 /nfs/dbraw/zinc/09/83/80/171098380.db2.gz VWEUVMMTFBYLED-SECBINFHSA-N 0 1 264.347 -0.135 10 0 CBAEMN C[N@H+]1CCCN(CCn2cc(C(=O)[O-])nn2)CC1 ZINC000020596816 171265652 /nfs/dbraw/zinc/26/56/52/171265652.db2.gz YFWODKAYQLXGEV-UHFFFAOYSA-N 0 1 253.306 -0.386 10 0 CBAEMN CN1CCC[N@H+](CCn2cc(C(=O)[O-])nn2)CC1 ZINC000020596816 171265654 /nfs/dbraw/zinc/26/56/54/171265654.db2.gz YFWODKAYQLXGEV-UHFFFAOYSA-N 0 1 253.306 -0.386 10 0 CBAEMN CN1CCC[N@@H+](CCn2cc(C(=O)[O-])nn2)CC1 ZINC000020596816 171265655 /nfs/dbraw/zinc/26/56/55/171265655.db2.gz YFWODKAYQLXGEV-UHFFFAOYSA-N 0 1 253.306 -0.386 10 0 CBAEMN C[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)N1CCCC1 ZINC000034936770 171896607 /nfs/dbraw/zinc/89/66/07/171896607.db2.gz LNYYEQFSJRGWCY-NXEZZACHSA-N 0 1 260.359 -0.226 10 0 CBAEMN CCC(CC)NC(=O)[C@H](C)NCCNS(C)(=O)=O ZINC000035207968 172052661 /nfs/dbraw/zinc/05/26/61/172052661.db2.gz FXZYQHRNYCTPHC-VIFPVBQESA-N 0 1 279.406 -0.182 10 0 CBAEMN CC[C@H](C)NC(=O)[C@@H](C)NCCNS(C)(=O)=O ZINC000035207956 172052725 /nfs/dbraw/zinc/05/27/25/172052725.db2.gz HZYKUEUOKXQLDW-DTWKUNHWSA-N 0 1 265.379 -0.572 10 0 CBAEMN C[C@@H](NCCNS(C)(=O)=O)C(=O)N1CCCCCC1 ZINC000035207954 172053101 /nfs/dbraw/zinc/05/31/01/172053101.db2.gz LUAWNWVHMMCXCI-LLVKDONJSA-N 0 1 291.417 -0.084 10 0 CBAEMN CCC(C)(C)NC(=O)[C@@H](C)NCCNS(C)(=O)=O ZINC000035207973 172053138 /nfs/dbraw/zinc/05/31/38/172053138.db2.gz ZMYFGAZYSHQJTN-SECBINFHSA-N 0 1 279.406 -0.182 10 0 CBAEMN C[C@H]([NH2+]CC(=O)Nc1sccc1C(N)=O)C(=O)[O-] ZINC000035388329 172170748 /nfs/dbraw/zinc/17/07/48/172170748.db2.gz SGGQPEBCINCXBV-YFKPBYRVSA-N 0 1 271.298 -0.152 10 0 CBAEMN O=C([O-])C[NH+]1CCN(C(=O)c2cnsn2)CC1 ZINC000035687463 172355154 /nfs/dbraw/zinc/35/51/54/172355154.db2.gz KKGIICICXUNGIK-UHFFFAOYSA-N 0 1 256.287 -0.620 10 0 CBAEMN C[C@@H](NC(=O)[C@H](N)CCS(C)(=O)=O)[C@@H]1CCCO1 ZINC000035734929 172386528 /nfs/dbraw/zinc/38/65/28/172386528.db2.gz FQSAMZMRCAJAFE-BBBLOLIVSA-N 0 1 278.374 -0.568 10 0 CBAEMN C[C@H](NC(=O)C(=O)N1CCNCC1)[C@@H]1CCCO1 ZINC000035735320 172387614 /nfs/dbraw/zinc/38/76/14/172387614.db2.gz PPGQHUHPIRAMRZ-UWVGGRQHSA-N 0 1 255.318 -0.898 10 0 CBAEMN Cn1ccc(NS(=O)(=O)c2ccc(=O)[nH]c2)n1 ZINC000037561152 173271096 /nfs/dbraw/zinc/27/10/96/173271096.db2.gz GGLGHUNWZQBNGW-UHFFFAOYSA-N 0 1 254.271 -0.091 10 0 CBAEMN CC(C)N(CC(F)(F)F)C(=O)CNC(=O)CN ZINC000037813532 173760915 /nfs/dbraw/zinc/76/09/15/173760915.db2.gz WIKMCRIUYUIKCD-UHFFFAOYSA-N 0 1 255.240 -0.139 10 0 CBAEMN C[C@@H](C(=O)NC(N)=O)[N@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038028029 174015049 /nfs/dbraw/zinc/01/50/49/174015049.db2.gz SDHJKZGFNWGMKA-JGVFFNPUSA-N 0 1 257.290 -0.101 10 0 CBAEMN CCC[C@H](C)NC(=O)CN(C)CC(=O)N1CCNCC1 ZINC000038031359 174024170 /nfs/dbraw/zinc/02/41/70/174024170.db2.gz RCIJFMODBHAOHB-LBPRGKRZSA-N 0 1 284.404 -0.345 10 0 CBAEMN CN(CC(=O)NCc1ccco1)CC(=O)N1CCNCC1 ZINC000038031339 174024798 /nfs/dbraw/zinc/02/47/98/174024798.db2.gz WIBRZMKIRBYSSI-UHFFFAOYSA-N 0 1 294.355 -0.741 10 0 CBAEMN Nc1ncn(CC(=O)N[C@@H]2CN3CCC2CC3)n1 ZINC000038038433 174039257 /nfs/dbraw/zinc/03/92/57/174039257.db2.gz CLQBXYZRBKBBNA-SECBINFHSA-N 0 1 250.306 -0.929 10 0 CBAEMN CC(C)N1C(=O)C[C@H](NC[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000038083832 174093631 /nfs/dbraw/zinc/09/36/31/174093631.db2.gz DLJOWSIOPPIKBP-UWVGGRQHSA-N 0 1 288.369 -0.453 10 0 CBAEMN C[C@H](CNS(=O)(=O)c1ccc(=O)[nH]c1)N(C)C ZINC000038089377 174102157 /nfs/dbraw/zinc/10/21/57/174102157.db2.gz WKPZFSFWACTQCO-MRVPVSSYSA-N 0 1 259.331 -0.397 10 0 CBAEMN NC(=O)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000040439645 174262762 /nfs/dbraw/zinc/26/27/62/174262762.db2.gz OMSMPWHEGLNQOD-UWVGGRQHSA-N 0 1 279.296 -0.999 10 0 endogenous,in-man CBAEMN NS(=O)(=O)CCNC(=O)[C@H]1NCCc2ccccc21 ZINC000044426907 175175418 /nfs/dbraw/zinc/17/54/18/175175418.db2.gz JDZPOYPMXXLNNN-NSHDSACASA-N 0 1 283.353 -0.722 10 0 CBAEMN CN(C[C@H]1CC[N@@H+](C)C1)C(=O)N[C@@H](CCO)C(=O)[O-] ZINC000071192298 176073866 /nfs/dbraw/zinc/07/38/66/176073866.db2.gz OCWJQCXLPITROT-UWVGGRQHSA-N 0 1 273.333 -0.585 10 0 CBAEMN COC(=O)C[C@H](NC(=O)N[C@@H]1CC[N@@H+](C)C1)C(=O)[O-] ZINC000071338019 176128666 /nfs/dbraw/zinc/12/86/66/176128666.db2.gz PKSAEGJDTJNCNB-SFYZADRCSA-N 0 1 273.289 -0.994 10 0 CBAEMN O=C([O-])c1coc(C[NH2+]CCN2CCOCC2)n1 ZINC000071576478 176204376 /nfs/dbraw/zinc/20/43/76/176204376.db2.gz GAWQTDWIVMCGHR-UHFFFAOYSA-N 0 1 255.274 -0.205 10 0 CBAEMN NC(=O)[C@@H](N)Cn1cc(I)cn1 ZINC000070678513 544422852 /nfs/dbraw/zinc/42/28/52/544422852.db2.gz ISYRTJDEKVZXCR-YFKPBYRVSA-N 0 1 280.069 -0.700 10 0 CBAEMN Cn1ncc(NC[C@H]2COCCN2)c(Cl)c1=O ZINC000236102567 544504722 /nfs/dbraw/zinc/50/47/22/544504722.db2.gz FYFIEAPHBWJLME-ZETCQYMHSA-N 0 1 258.709 -0.166 10 0 CBAEMN CCOCCN1CCN(CC(=O)NC(N)=O)C[C@H]1CC ZINC000105837613 419484317 /nfs/dbraw/zinc/48/43/17/419484317.db2.gz FUDXQCCEIXISMF-LLVKDONJSA-N 0 1 286.376 -0.386 10 0 CBAEMN NC(=O)CC1CN(S(=O)(=O)c2ccccc2O)C1 ZINC000382183139 544574396 /nfs/dbraw/zinc/57/43/96/544574396.db2.gz IFOUKCHYNIHRLO-UHFFFAOYSA-N 0 1 270.310 -0.112 10 0 CBAEMN CCN1CC[C@H](N2CC[C@H]3OCCN[C@H]3C2)C1=O ZINC000662286953 419576440 /nfs/dbraw/zinc/57/64/40/419576440.db2.gz UVTZAMXWCFSZTG-SDDRHHMPSA-N 0 1 253.346 -0.330 10 0 CBAEMN C[C@H](O)CN1CCN([C@H]2CCN(C)C2=O)C[C@H]1C ZINC000246967293 419593010 /nfs/dbraw/zinc/59/30/10/419593010.db2.gz KCOQOTRVZFNYJJ-WOPDTQHZSA-N 0 1 255.362 -0.396 10 0 CBAEMN CC[C@H]([NH3+])C(=O)NCc1c(C)nc2cc(=O)[n-]n2c1C ZINC000262663469 419598197 /nfs/dbraw/zinc/59/81/97/419598197.db2.gz HJSALQUBWJUTDF-JTQLQIEISA-N 0 1 277.328 -0.007 10 0 CBAEMN NC(=O)[C@@]1(O)CCCN(CC(=O)N2CCCCCC2)C1 ZINC000312559138 419624625 /nfs/dbraw/zinc/62/46/25/419624625.db2.gz YBTMJFIFGMRITD-CQSZACIVSA-N 0 1 283.372 -0.299 10 0 CBAEMN O=C(NC[C@@H]1CN2CCN1CCC2)[C@@H]1CC(F)(F)CN1 ZINC000662906277 419768510 /nfs/dbraw/zinc/76/85/10/419768510.db2.gz LMQWDBUTAMONON-MNOVXSKESA-N 0 1 288.342 -0.510 10 0 CBAEMN CO[C@H]1CS(=O)(=O)C[C@@H]1Nc1ncnc2[nH]cnc21 ZINC000664268895 419893999 /nfs/dbraw/zinc/89/39/99/419893999.db2.gz VMYLKZSKPREUCR-BQBZGAKWSA-N 0 1 283.313 -0.423 10 0 CBAEMN C[C@H](O)C1CCN(S(=O)(=O)C[C@@H]2CNCCO2)CC1 ZINC000388350669 420205431 /nfs/dbraw/zinc/20/54/31/420205431.db2.gz LUHAEAJFIOYTMP-JQWIXIFHSA-N 0 1 292.401 -0.603 10 0 CBAEMN C[C@H](C(=O)NC1CCCC1)N1CCC[C@](O)(C(N)=O)C1 ZINC000370533166 420181070 /nfs/dbraw/zinc/18/10/70/420181070.db2.gz JHWXHFCDRIRQQD-QMTHXVAHSA-N 0 1 283.372 -0.254 10 0 CBAEMN C[C@H]1CC[C@@H](O)CN1CC(=O)N1CCN(C)CC1 ZINC000399150938 420218475 /nfs/dbraw/zinc/21/84/75/420218475.db2.gz GAXXUTFUFQLVFB-NWDGAFQWSA-N 0 1 255.362 -0.394 10 0 CBAEMN C[C@H](NC(=O)[C@H]1C[C@H](F)CN1)C(=O)N1CCCC1 ZINC000517563232 420377588 /nfs/dbraw/zinc/37/75/88/420377588.db2.gz NYTGZRDUEDQDEE-LPEHRKFASA-N 0 1 257.309 -0.187 10 0 CBAEMN COC(=O)[C@H]1NCCC[C@H]1NC(=O)C(F)(F)F ZINC000675050943 544923526 /nfs/dbraw/zinc/92/35/26/544923526.db2.gz CLQCWVYXKAJBLK-RITPCOANSA-N 0 1 254.208 -0.042 10 0 CBAEMN CS(=O)(=O)c1cnn(-c2cc(CN)ncn2)c1 ZINC000725253631 545083619 /nfs/dbraw/zinc/08/36/19/545083619.db2.gz YHJJWWCWXVCKDP-UHFFFAOYSA-N 0 1 253.287 -0.476 10 0 CBAEMN CN1CCO[C@H]2CN(c3ncnc4n[nH]cc43)C[C@H]21 ZINC000301671643 277132300 /nfs/dbraw/zinc/13/23/00/277132300.db2.gz QPFKPDROTCTEMY-ZJUUUORDSA-N 0 1 260.301 -0.128 10 0 CBAEMN CC[C@H](O)CN1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000174074175 280998248 /nfs/dbraw/zinc/99/82/48/280998248.db2.gz FYRBCCNGHNZVLS-KBPBESRZSA-N 0 1 299.415 -0.330 10 0 CBAEMN NC(=O)[C@H]1COCCN1C(=O)c1[nH]nc2ccccc21 ZINC000158163431 295158409 /nfs/dbraw/zinc/15/84/09/295158409.db2.gz NUDJIEMYRUEQII-SNVBAGLBSA-N 0 1 274.280 -0.111 10 0 CBAEMN NC(=O)[C@@H]1COCCN1C(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000091783584 303306766 /nfs/dbraw/zinc/30/67/66/303306766.db2.gz IQRCYAHGVUIGCW-KCJUWKMLSA-N 0 1 278.312 -0.458 10 0 CBAEMN CC(C)(C)C(=O)NCC(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000564995286 327349678 /nfs/dbraw/zinc/34/96/78/327349678.db2.gz LCRPMIZAERFHHO-WDEREUQCSA-N 0 1 283.372 -0.262 10 0 CBAEMN C[C@@H]1[C@@H](O)CCCN1CC(=O)NC(=O)NC1CC1 ZINC000384847418 336132702 /nfs/dbraw/zinc/13/27/02/336132702.db2.gz AVDNFZWTLNTASF-SCZZXKLOSA-N 0 1 255.318 -0.180 10 0 CBAEMN CC(C)CNCc1nnnn1C[C@@H]1COCCO1 ZINC000054746903 519749042 /nfs/dbraw/zinc/74/90/42/519749042.db2.gz GWFVTAJMPJYYTP-SNVBAGLBSA-N 0 1 255.322 -0.166 10 0 CBAEMN CCN(CC)C(=O)CN1CC[C@H]2OCCN[C@@H]2C1 ZINC000404011753 519087312 /nfs/dbraw/zinc/08/73/12/519087312.db2.gz QAFUVCPHYYVOGB-VXGBXAGGSA-N 0 1 255.362 -0.083 10 0 CBAEMN CCCNC(=O)[C@H]1CCCN(C(=O)[C@@H](N)COC)C1 ZINC000262263573 519895492 /nfs/dbraw/zinc/89/54/92/519895492.db2.gz JQKFBVZPSXFPAE-QWRGUYRKSA-N 0 1 271.361 -0.275 10 0 CBAEMN CC[C@@H](C)NC(=O)CN1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146472 522159389 /nfs/dbraw/zinc/15/93/89/522159389.db2.gz MLJZHLMZEMCLNB-LLVKDONJSA-N 0 1 271.361 -0.007 10 0 CBAEMN COCC[N@@H+](C)CCNC(=O)NCCCC(=O)[O-] ZINC000061400065 523594050 /nfs/dbraw/zinc/59/40/50/523594050.db2.gz JXMQUSXLVAFYRM-UHFFFAOYSA-N 0 1 261.322 -0.271 10 0 CBAEMN CNC(=O)NC(=O)[C@@H](C)[N@H+](CC(=O)[O-])CC(C)C ZINC000062742894 524077738 /nfs/dbraw/zinc/07/77/38/524077738.db2.gz RFSHQKWVRPZGKU-MRVPVSSYSA-N 0 1 259.306 -0.127 10 0 CBAEMN C[C@H](CN1CCCCC1)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000049501475 524333648 /nfs/dbraw/zinc/33/36/48/524333648.db2.gz AFGDRSDLXZUSLB-UTUOFQBUSA-N 0 1 276.402 -0.392 10 0 CBAEMN NC(=S)[C@@H](C(=O)NCc1nn[nH]n1)c1ccccc1 ZINC000061616691 527111333 /nfs/dbraw/zinc/11/13/33/527111333.db2.gz HMOSUTHWLJMPQM-VIFPVBQESA-N 0 1 276.325 -0.114 10 0 CBAEMN Cc1ncc(CNC(=O)C(=O)N2CCNCC2)s1 ZINC000049540213 527260481 /nfs/dbraw/zinc/26/04/81/527260481.db2.gz DZIUMTDVSCEXFQ-UHFFFAOYSA-N 0 1 268.342 -0.500 10 0 CBAEMN O=C([O-])C[N@H+](CCCCCO)[C@@H]1CCS(=O)(=O)C1 ZINC000051021613 527606011 /nfs/dbraw/zinc/60/60/11/527606011.db2.gz BETZLPNIXNYSCT-SNVBAGLBSA-N 0 1 279.358 -0.277 10 0 CBAEMN CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@@H](C)O ZINC000000899362 560179336 /nfs/dbraw/zinc/17/93/36/560179336.db2.gz SFVVQRJOGUKCEG-OPQSFPLASA-N 0 1 299.367 -0.327 10 0 biogenic,in-vitro CBAEMN CSC[C@H]1O[C@H](c2[nH]nc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000005115821 560200772 /nfs/dbraw/zinc/20/07/72/560200772.db2.gz MKHSXTZLSSHHQZ-TTXYLYPDSA-N 0 1 297.340 -0.540 10 0 in-vitro,metabolite CBAEMN CC(C)[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027150 571766393 /nfs/dbraw/zinc/76/63/93/571766393.db2.gz BNQVUHQWZGTIBX-BDAKNGLRSA-N 0 1 254.290 -0.495 10 0 endogenous,in-man CBAEMN C1COC[C@@]2(CN[C@]3(CN4CCC3CC4)OC2)N1 ZINC000757139736 582305084 /nfs/dbraw/zinc/30/50/84/582305084.db2.gz HEXNISRXSYOZQG-CHWSQXEVSA-N 0 1 253.346 -0.613 10 0 CBAEMN CC1(C(=O)N2CCC[C@](O)(c3c[nH]nn3)C2)COC1 ZINC000794121735 582403022 /nfs/dbraw/zinc/40/30/22/582403022.db2.gz VXJBFNNDEXMKIF-GFCCVEGCSA-N 0 1 266.301 -0.349 10 0 CBAEMN CC(C)(C)N1CC[C@H]1C(=O)NC[C@H](O)CN1CCOCC1 ZINC000895663004 584683832 /nfs/dbraw/zinc/68/38/32/584683832.db2.gz IEESUUJYJOTJEK-STQMWFEESA-N 0 1 299.415 -0.332 10 0 CBAEMN COC(=O)[C@H]1CN(CCS(=O)(=O)N(C)C)C[C@@H]1C ZINC000310657905 656143488 /nfs/dbraw/zinc/14/34/88/656143488.db2.gz FCPULWYHIJYTGD-UWVGGRQHSA-N 0 1 278.374 -0.381 10 0 CBAEMN C[C@@]1(C(=O)NC[C@@H](O)C(F)(F)F)CNCCO1 ZINC000710772262 656201157 /nfs/dbraw/zinc/20/11/57/656201157.db2.gz ZIRXUXPYINLTMQ-SVRRBLITSA-N 0 1 256.224 -0.596 10 0 CBAEMN N[C@@H](CO)C(=O)NCC(=O)OCc1ccccc1 ZINC000034547164 656000328 /nfs/dbraw/zinc/00/03/28/656000328.db2.gz AXGBUBISRCBYRQ-JTQLQIEISA-N 0 1 252.270 -0.834 10 0 CBAEMN CCn1c(=O)[nH]nc1[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000067690695 656036826 /nfs/dbraw/zinc/03/68/26/656036826.db2.gz YLYIMKODWWKIIN-QMMMGPOBSA-N 0 1 254.290 -0.145 10 0 CBAEMN Nc1ncc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)cn1 ZINC000094466672 656060912 /nfs/dbraw/zinc/06/09/12/656060912.db2.gz RCGZVEBQGGPWCH-SECBINFHSA-N 0 1 283.357 -0.473 10 0 CBAEMN C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cnc(N)nc1 ZINC000094466583 656061153 /nfs/dbraw/zinc/06/11/53/656061153.db2.gz XNBWSNDVCUBEID-VHSXEESVSA-N 0 1 297.384 -0.084 10 0 CBAEMN COC(=O)[C@H]1CN(CC(=O)N2CCOCC2)C[C@H]1C ZINC000094996226 656061777 /nfs/dbraw/zinc/06/17/77/656061777.db2.gz BIDQZVKJIYLKEY-MNOVXSKESA-N 0 1 270.329 -0.414 10 0 CBAEMN COCCN(CCC(=O)OC)C[C@H]1CNC(=O)O1 ZINC000157083688 656075795 /nfs/dbraw/zinc/07/57/95/656075795.db2.gz GEOJUICOALRPMS-SECBINFHSA-N 0 1 260.290 -0.394 10 0 CBAEMN COCCN1CCN(CN2CC(=O)N(C)C2=O)C[C@@H]1C ZINC000182281064 656092451 /nfs/dbraw/zinc/09/24/51/656092451.db2.gz PUBFZZIUWUHJLS-NSHDSACASA-N 0 1 284.360 -0.510 10 0 CBAEMN O=C(COCC(=O)N1CCCC1)N[C@H]1CN2CCC1CC2 ZINC000222552878 656104859 /nfs/dbraw/zinc/10/48/59/656104859.db2.gz BGEAHGCJDDZZTK-ZDUSSCGKSA-N 0 1 295.383 -0.164 10 0 CBAEMN C[C@H]1CN(C(=O)CN2CC[C@@H](CCO)C2)CCO1 ZINC000227571403 656108779 /nfs/dbraw/zinc/10/87/79/656108779.db2.gz RHZSGNZOMSPWDW-RYUDHWBXSA-N 0 1 256.346 -0.062 10 0 CBAEMN C[C@@H]1CN(C(=O)CN2CC[C@@H](CCO)C2)CCO1 ZINC000227571399 656109040 /nfs/dbraw/zinc/10/90/40/656109040.db2.gz RHZSGNZOMSPWDW-NEPJUHHUSA-N 0 1 256.346 -0.062 10 0 CBAEMN CCNC(=O)NC(=O)CN1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000228699349 656110376 /nfs/dbraw/zinc/11/03/76/656110376.db2.gz CKNWIDYVZVETJI-IUCAKERBSA-N 0 1 271.317 -0.427 10 0 CBAEMN CCCNC(=O)NC(=O)CN1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000228698303 656110432 /nfs/dbraw/zinc/11/04/32/656110432.db2.gz WJABKAYGCSGQIT-UWVGGRQHSA-N 0 1 285.344 -0.037 10 0 CBAEMN COCCN1CCN(CN2C[C@@H](OC)CC2=O)C[C@@H]1C ZINC000248939618 656120800 /nfs/dbraw/zinc/12/08/00/656120800.db2.gz CLQZAUWMIAUDAJ-STQMWFEESA-N 0 1 285.388 -0.156 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@H](O)c1cccc(OC)c1 ZINC000262202338 656129185 /nfs/dbraw/zinc/12/91/85/656129185.db2.gz DEVXABSMQRBBQE-RYUDHWBXSA-N 0 1 268.313 -0.182 10 0 CBAEMN CN[C@@H](C(=O)N1CCC[C@@H](NC(C)=O)C1)c1cnn(C)c1 ZINC000262188791 656129307 /nfs/dbraw/zinc/12/93/07/656129307.db2.gz LSXLONIWONBSEC-CHWSQXEVSA-N 0 1 293.371 -0.192 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@H](O)c1cccc(F)c1 ZINC000262253467 656129724 /nfs/dbraw/zinc/12/97/24/656129724.db2.gz IUFYSSOJCUGAQD-QWRGUYRKSA-N 0 1 256.277 -0.051 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCOC[C@@H]1c1c(C)n[nH]c1C ZINC000262216190 656129958 /nfs/dbraw/zinc/12/99/58/656129958.db2.gz FGTVMKNKBGXGMD-GHMZBOCLSA-N 0 1 282.344 -0.100 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCOC[C@H]1c1c(C)n[nH]c1C ZINC000262216197 656129973 /nfs/dbraw/zinc/12/99/73/656129973.db2.gz FGTVMKNKBGXGMD-MNOVXSKESA-N 0 1 282.344 -0.100 10 0 CBAEMN COC[C@H](N)C(=O)NCC1(SC)CCOCC1 ZINC000262278833 656130690 /nfs/dbraw/zinc/13/06/90/656130690.db2.gz LKIXWCMZJGBBIL-VIFPVBQESA-N 0 1 262.375 -0.012 10 0 CBAEMN COC[C@H](N)C(=O)NCc1ccccc1Cn1cncn1 ZINC000262274441 656130732 /nfs/dbraw/zinc/13/07/32/656130732.db2.gz KVNURFYZXDXIGR-ZDUSSCGKSA-N 0 1 289.339 -0.084 10 0 CBAEMN COC[C@@H](N)C(=O)N(C)CC(=O)NCc1cccs1 ZINC000262319355 656130831 /nfs/dbraw/zinc/13/08/31/656130831.db2.gz QDTSWEQKPPEBNA-SNVBAGLBSA-N 0 1 285.369 -0.204 10 0 CBAEMN COC[C@@H](N)C(=O)NCCC(=O)Nc1cccnc1 ZINC000262415425 656132550 /nfs/dbraw/zinc/13/25/50/656132550.db2.gz RBXJMGHMPNFBIF-SNVBAGLBSA-N 0 1 266.301 -0.500 10 0 CBAEMN CS[C@H]1CC[C@H]1N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000700731700 656177142 /nfs/dbraw/zinc/17/71/42/656177142.db2.gz NJNFTMBPXKSIBK-BGZDPUMWSA-N 0 1 251.373 -0.372 10 0 CBAEMN CN1N=C(C(=O)N2CC[C@@H]3OCCN[C@H]3C2)CCC1=O ZINC000700957478 656177897 /nfs/dbraw/zinc/17/78/97/656177897.db2.gz NEECLEBOKIRDSU-QWRGUYRKSA-N 0 1 280.328 -0.816 10 0 CBAEMN COC[C@]1(C(=O)N[C@@H]2CCCOC2)CNCCO1 ZINC000710692346 656199322 /nfs/dbraw/zinc/19/93/22/656199322.db2.gz WJMMYBOYNYYXNB-PWSUYJOCSA-N 0 1 258.318 -0.713 10 0 CBAEMN COC[C@]1(C(=O)NC[C@H]2CCC[C@H]2O)CNCCO1 ZINC000710787226 656201610 /nfs/dbraw/zinc/20/16/10/656201610.db2.gz DZLDJJFUWULUOW-WZRBSPASSA-N 0 1 272.345 -0.731 10 0 CBAEMN COC[C@]1(C(=O)N[C@@H]2CCC[C@@H](O)C2)CNCCO1 ZINC000710791885 656202408 /nfs/dbraw/zinc/20/24/08/656202408.db2.gz YVKOUZMFVXTWQB-WZRBSPASSA-N 0 1 272.345 -0.589 10 0 CBAEMN C[C@]1(c2nc([C@@H]3CN4CCN3CC4)no2)CNCCO1 ZINC000711559300 656208507 /nfs/dbraw/zinc/20/85/07/656208507.db2.gz YAMLEAABNPTDEC-GXFFZTMASA-N 0 1 279.344 -0.423 10 0 CBAEMN CC[C@@H]1CN(C(=O)CC(=O)OC)CC[N@H+]1C[C@@H](C)O ZINC000906827340 656402433 /nfs/dbraw/zinc/40/24/33/656402433.db2.gz RDMKHNCRWRAELA-GHMZBOCLSA-N 0 1 272.345 -0.147 10 0 CBAEMN CC[C@@H]1CN(C(=O)CC(=O)OC)CCN1C[C@@H](C)O ZINC000906827340 656402436 /nfs/dbraw/zinc/40/24/36/656402436.db2.gz RDMKHNCRWRAELA-GHMZBOCLSA-N 0 1 272.345 -0.147 10 0 CBAEMN CN1C[C@H](O)C[C@]1(C)C(=O)N1CC(NC(=O)C2CC2)C1 ZINC000907521941 656519676 /nfs/dbraw/zinc/51/96/76/656519676.db2.gz IINFNIKSAUREAI-BXUZGUMPSA-N 0 1 281.356 -0.822 10 0 CBAEMN CCC[C@@H](C(=O)NCCCc1nc(=O)[n-][nH]1)[NH+](C)C ZINC000125661581 187195102 /nfs/dbraw/zinc/19/51/02/187195102.db2.gz DGYMXPQYGILCAQ-VIFPVBQESA-N 0 1 269.349 -0.123 10 0 CBAEMN CCn1ccnc(N2CCN(CC(N)=S)CC2)c1=O ZINC000104053792 136553795 /nfs/dbraw/zinc/55/37/95/136553795.db2.gz SHLYNOHHHQMJMO-UHFFFAOYSA-N 0 1 281.385 -0.329 10 0 CBAEMN CNC(=O)NC(=O)[C@@H](C)N1[C@@H]2CC[C@H]1CC(O)C2 ZINC000104258755 185946429 /nfs/dbraw/zinc/94/64/29/185946429.db2.gz QSXWWPQRPZYPSG-HNJRMYHASA-N 0 1 255.318 -0.182 10 0 CBAEMN CCCN1C(=O)C[C@H](N[C@@H]2CCC(=O)NC2)C1=O ZINC000104329531 185971820 /nfs/dbraw/zinc/97/18/20/185971820.db2.gz BQEWLMAEARQYBO-BDAKNGLRSA-N 0 1 253.302 -0.608 10 0 CBAEMN NC(=O)NC(=O)C[NH+]1CCC(OCCC(=O)[O-])CC1 ZINC000104381248 185986945 /nfs/dbraw/zinc/98/69/45/185986945.db2.gz HDLJCDPLNNDKGU-UHFFFAOYSA-N 0 1 273.289 -0.863 10 0 CBAEMN CN(C)S(=O)(=O)CCCN1C[C@@H]2[C@H](C1)OCCN2C ZINC000352066718 219308515 /nfs/dbraw/zinc/30/85/15/219308515.db2.gz CISNNDWPIWXLAC-NEPJUHHUSA-N 0 1 291.417 -0.717 10 0 CBAEMN CC(C)CN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110358338 282687540 /nfs/dbraw/zinc/68/75/40/282687540.db2.gz PNFOWLSPBIZJLS-NSHDSACASA-N 0 1 253.346 -0.077 10 0 CBAEMN COCCN1CCN(Cc2nc(N)nc(N)n2)C[C@@H]1C ZINC000105832566 186075636 /nfs/dbraw/zinc/07/56/36/186075636.db2.gz LQDDOOVQMRFGMI-VIFPVBQESA-N 0 1 281.364 -0.812 10 0 CBAEMN C[C@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)N1CCOCC1 ZINC000034936773 351385983 /nfs/dbraw/zinc/38/59/83/351385983.db2.gz OKUDBYJJPQNMKF-VHSXEESVSA-N 0 1 276.358 -0.990 10 0 CBAEMN Nc1ncn(CC(=O)N2CCN3CCCC[C@H]3C2)n1 ZINC000040326596 351414168 /nfs/dbraw/zinc/41/41/68/351414168.db2.gz QDBASPCORIUVMH-JTQLQIEISA-N 0 1 264.333 -0.443 10 0 CBAEMN COC[C@@H](C)C(=O)N1CCN(C(=O)CN(C)C)CC1 ZINC000103430101 351787853 /nfs/dbraw/zinc/78/78/53/351787853.db2.gz YYOTURRBHLZTGS-LLVKDONJSA-N 0 1 271.361 -0.499 10 0 CBAEMN COCCN1CCN(C[C@H](O)CN2CCCC2=O)C[C@H]1C ZINC000111690398 351804852 /nfs/dbraw/zinc/80/48/52/351804852.db2.gz KBUCNIXASOICIF-KGLIPLIRSA-N 0 1 299.415 -0.378 10 0 CBAEMN CCCN(CC(=O)NC)C[C@@H](O)CN1CCCC1=O ZINC000111684773 351805302 /nfs/dbraw/zinc/80/53/02/351805302.db2.gz IGOQWEBLPNZVKM-LLVKDONJSA-N 0 1 271.361 -0.572 10 0 CBAEMN Cc1ccnc(S(=O)(=O)[N-][C@H]2CCC[NH2+]C2)n1 ZINC000095069261 351766107 /nfs/dbraw/zinc/76/61/07/351766107.db2.gz XSXQOSBDZZPHPA-VIFPVBQESA-N 0 1 256.331 -0.185 10 0 CBAEMN Cc1ccnc(S(=O)(=O)[N-]C[C@H]2CCC[NH2+]2)n1 ZINC000095069266 351766669 /nfs/dbraw/zinc/76/66/69/351766669.db2.gz LSLOGVJGZPCCBL-SECBINFHSA-N 0 1 256.331 -0.185 10 0 CBAEMN C[C@@H](c1ccccn1)S(=O)(=O)N1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000095068098 351766920 /nfs/dbraw/zinc/76/69/20/351766920.db2.gz IIFDAHKDBBSACU-GXSJLCMTSA-N 0 1 299.352 -0.169 10 0 CBAEMN Cn1cc([C@H]2CCN(CC(=O)N3CCNC3=O)C2)cn1 ZINC000116323740 351821399 /nfs/dbraw/zinc/82/13/99/351821399.db2.gz VWIGBPIWURSFNH-JTQLQIEISA-N 0 1 277.328 -0.239 10 0 CBAEMN C[C@@H]1CC[C@@H](C(=O)N2CCN(C(=O)CN(C)C)CC2)O1 ZINC000130331879 351878748 /nfs/dbraw/zinc/87/87/48/351878748.db2.gz ZAYUMOHLJORLDG-NEPJUHHUSA-N 0 1 283.372 -0.214 10 0 CBAEMN C[C@@H](O)CN1CCN(Cc2nccc(N)n2)C[C@@H]1C ZINC000135049233 351910628 /nfs/dbraw/zinc/91/06/28/351910628.db2.gz XABBPUMWLUBSHA-WDEREUQCSA-N 0 1 265.361 -0.054 10 0 CBAEMN CCC[C@H](C(=O)N[C@H]1CCC(=O)NC1=O)N(C)C ZINC000161584042 351974584 /nfs/dbraw/zinc/97/45/84/351974584.db2.gz SNIRWPAFTDGRKV-DTWKUNHWSA-N 0 1 255.318 -0.362 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 ZINC000167918564 351990642 /nfs/dbraw/zinc/99/06/42/351990642.db2.gz YJXYLIGJAQRMQW-SECBINFHSA-N 0 1 287.341 -0.445 10 0 CBAEMN C[C@@H](C(=O)N(C)C)N1CC[C@H](N2CCOCC2)C1 ZINC000173929222 352041857 /nfs/dbraw/zinc/04/18/57/352041857.db2.gz SJJCEOLYXMUVQI-RYUDHWBXSA-N 0 1 255.362 -0.130 10 0 CBAEMN C[C@H]1CN(C(=O)CN(C)C)C[C@@H]1N1CCOCC1 ZINC000173979969 352042909 /nfs/dbraw/zinc/04/29/09/352042909.db2.gz SAIMIIPSTNNZDE-RYUDHWBXSA-N 0 1 255.362 -0.273 10 0 CBAEMN CC[C@H](O)CN1CCN(C[C@H](O)Cn2cccn2)CC1 ZINC000174079964 352044760 /nfs/dbraw/zinc/04/47/60/352044760.db2.gz ZEEADWNSCSCAPZ-KBPBESRZSA-N 0 1 282.388 -0.368 10 0 CBAEMN CN(C)[C@H]1CCN(S(=O)(=O)C[C@@H]2CCOC2)C1 ZINC000171965130 352019031 /nfs/dbraw/zinc/01/90/31/352019031.db2.gz KDYVRZZIYQHIJW-MNOVXSKESA-N 0 1 262.375 -0.011 10 0 CBAEMN CC[C@@H]1CN([C@@H]2CCNC2=O)CCN1CCOC ZINC000178199215 352077586 /nfs/dbraw/zinc/07/75/86/352077586.db2.gz DJBVYSPEGUDZEO-VXGBXAGGSA-N 0 1 255.362 -0.083 10 0 CBAEMN O=C(C[N@@H+]1C[C@H](O)C[C@@H]1CO)[N-]OCc1ccccc1 ZINC000185155895 352116684 /nfs/dbraw/zinc/11/66/84/352116684.db2.gz LIINJYNBJHIZTM-CHWSQXEVSA-N 0 1 280.324 -0.338 10 0 CBAEMN CC(=O)NCCNC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000185227140 352117564 /nfs/dbraw/zinc/11/75/64/352117564.db2.gz FQSKXJKPPXZTRL-WDEREUQCSA-N 0 1 286.376 -0.781 10 0 CBAEMN C[C@H]1C(=O)NCCCN1CCCC(=O)NC(N)=O ZINC000189309021 352167432 /nfs/dbraw/zinc/16/74/32/352167432.db2.gz JBWDYBNUHZJYIF-QMMMGPOBSA-N 0 1 256.306 -0.828 10 0 CBAEMN NC(=O)NCCC(=O)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000195320186 352224467 /nfs/dbraw/zinc/22/44/67/352224467.db2.gz XFIJJVYFFIIKFI-JTQLQIEISA-N 0 1 254.334 -0.259 10 0 CBAEMN NC(=O)NCCC(=O)N1CCN2CCCC[C@H]2C1 ZINC000195320186 352224471 /nfs/dbraw/zinc/22/44/71/352224471.db2.gz XFIJJVYFFIIKFI-JTQLQIEISA-N 0 1 254.334 -0.259 10 0 CBAEMN NC(=O)NCCC(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000195320197 352224994 /nfs/dbraw/zinc/22/49/94/352224994.db2.gz XFIJJVYFFIIKFI-SNVBAGLBSA-N 0 1 254.334 -0.259 10 0 CBAEMN NC(=O)NCCC(=O)N1CCN2CCCC[C@@H]2C1 ZINC000195320197 352224999 /nfs/dbraw/zinc/22/49/99/352224999.db2.gz XFIJJVYFFIIKFI-SNVBAGLBSA-N 0 1 254.334 -0.259 10 0 CBAEMN CCNC(=O)NC(=O)[C@@H](C)N1CC[C@@H](CCO)C1 ZINC000227571059 352257999 /nfs/dbraw/zinc/25/79/99/352257999.db2.gz XWIUPHKZNZYKJQ-ZJUUUORDSA-N 0 1 257.334 -0.075 10 0 CBAEMN Cc1cnn(CCNC(=O)C[C@@H]2COCCN2)c1 ZINC000235937291 352288601 /nfs/dbraw/zinc/28/86/01/352288601.db2.gz PCINONCUMHLUSS-LLVKDONJSA-N 0 1 252.318 -0.314 10 0 CBAEMN COCCCNC(=O)C[N@H+]1C[C@@H](C)[C@H](N2CCOCC2)C1 ZINC000246219032 352330317 /nfs/dbraw/zinc/33/03/17/352330317.db2.gz ZHTARTCPZCXZAH-ZIAGYGMSSA-N 0 1 299.415 -0.208 10 0 CBAEMN COCCCNC(=O)CN1C[C@@H](C)[C@H](N2CCOCC2)C1 ZINC000246219032 352330319 /nfs/dbraw/zinc/33/03/19/352330319.db2.gz ZHTARTCPZCXZAH-ZIAGYGMSSA-N 0 1 299.415 -0.208 10 0 CBAEMN C[C@@H]1CN(CC(=O)N2CCOCC2)C[C@H]1N1CCOCC1 ZINC000246428626 352332506 /nfs/dbraw/zinc/33/25/06/352332506.db2.gz LBWGYWYXNPOWMU-ZIAGYGMSSA-N 0 1 297.399 -0.502 10 0 CBAEMN Cc1nc([C@@H]2CN([C@H](C)C(=O)N(C)C)CCO2)n[nH]1 ZINC000246794932 352338874 /nfs/dbraw/zinc/33/88/74/352338874.db2.gz ASWOWFMZVCHZHO-SCZZXKLOSA-N 0 1 267.333 -0.037 10 0 CBAEMN CN1CC[C@@H](N2CC[C@@H](N3CCOCC3)C2)C1=O ZINC000246907728 352339620 /nfs/dbraw/zinc/33/96/20/352339620.db2.gz IDGWMODFIHGFBM-VXGBXAGGSA-N 0 1 253.346 -0.376 10 0 CBAEMN C[C@@H](O)C[N@@H+]1CCN(C(=O)C2([NH3+])CCOCC2)C[C@H]1C ZINC000261908193 352400097 /nfs/dbraw/zinc/40/00/97/352400097.db2.gz SPLCHHUZQTXNMW-VXGBXAGGSA-N 0 1 285.388 -0.592 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1CC[C@H](CCO)C1 ZINC000252895034 352380993 /nfs/dbraw/zinc/38/09/93/352380993.db2.gz XWIUPHKZNZYKJQ-VHSXEESVSA-N 0 1 257.334 -0.075 10 0 CBAEMN Cc1cc(CN2C[C@@H](CO)[C@H](C(=O)N(C)C)C2)n(C)n1 ZINC000253394714 352382167 /nfs/dbraw/zinc/38/21/67/352382167.db2.gz AFMXYTQGPPCSMB-WCQYABFASA-N 0 1 280.372 -0.143 10 0 CBAEMN COC[C@@H](N)C(=O)NCCNC(=O)c1ccc(F)cc1 ZINC000262174570 352409431 /nfs/dbraw/zinc/40/94/31/352409431.db2.gz AZGHWVDQUGBXPI-LLVKDONJSA-N 0 1 283.303 -0.355 10 0 CBAEMN COC[C@H](N)C(=O)N[C@](C)(C(N)=O)c1ccccc1 ZINC000262196424 352410521 /nfs/dbraw/zinc/41/05/21/352410521.db2.gz MPMMBWLTQWXKSO-GWCFXTLKSA-N 0 1 265.313 -0.523 10 0 CBAEMN COC[C@@H](N)C(=O)NCCOc1ccc2c(c1)OCO2 ZINC000262232007 352410975 /nfs/dbraw/zinc/41/09/75/352410975.db2.gz GYEQTKJNHTYMOJ-SNVBAGLBSA-N 0 1 282.296 -0.116 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H]1CCCN(c2ccn(C)n2)C1=O ZINC000262272788 352413514 /nfs/dbraw/zinc/41/35/14/352413514.db2.gz KQZCEAYGVPVXMV-ZJUUUORDSA-N 0 1 295.343 -0.995 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CCCN(CC(F)(F)F)C1=O ZINC000262284549 352414636 /nfs/dbraw/zinc/41/46/36/352414636.db2.gz MEGIHJUOHYZCIB-YUMQZZPRSA-N 0 1 297.277 -0.370 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(CC(F)F)CC1 ZINC000262342388 352417190 /nfs/dbraw/zinc/41/71/90/352417190.db2.gz SXDCBOUAACYCCV-MRVPVSSYSA-N 0 1 251.277 -0.631 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H](C)[C@@H](C)N1CCOCC1 ZINC000262353441 352418515 /nfs/dbraw/zinc/41/85/15/352418515.db2.gz UTYOAWOXHNNPBC-MXWKQRLJSA-N 0 1 259.350 -0.815 10 0 CBAEMN CCOCCN1CCN(C(=O)[C@H](N)COC)CC1 ZINC000262379055 352418859 /nfs/dbraw/zinc/41/88/59/352418859.db2.gz XPANDJRGVUVUSR-LLVKDONJSA-N 0 1 259.350 -0.859 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@@H](c2nnc(C)[nH]2)C1 ZINC000262384427 352419102 /nfs/dbraw/zinc/41/91/02/352419102.db2.gz YGWPCIBUMICVLI-ZJUUUORDSA-N 0 1 267.333 -0.207 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H](C)C(=O)NCc1ccccc1 ZINC000262374351 352419272 /nfs/dbraw/zinc/41/92/72/352419272.db2.gz WZRQVMSDTNOONG-JQWIXIFHSA-N 0 1 279.340 -0.219 10 0 CBAEMN COC[C@@H](N)C(=O)NCCC(=O)N1CCCCCC1 ZINC000262402017 352420385 /nfs/dbraw/zinc/42/03/85/352420385.db2.gz ZVCTWBCIOBKTME-LLVKDONJSA-N 0 1 271.361 -0.131 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN([C@H](C)c2nc(C)no2)CC1 ZINC000262391152 352420428 /nfs/dbraw/zinc/42/04/28/352420428.db2.gz YUBHLJNLPSHGDO-MWLCHTKSSA-N 0 1 297.359 -0.443 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1cccnc1N(C)C ZINC000262389530 352420581 /nfs/dbraw/zinc/42/05/81/352420581.db2.gz YQVJYXXPVIKIRU-SNVBAGLBSA-N 0 1 252.318 -0.263 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000262481834 352423276 /nfs/dbraw/zinc/42/32/76/352423276.db2.gz ZPBZMFIWFKUXBH-WDEREUQCSA-N 0 1 267.333 -0.510 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)CN2CCCC2=O)C1 ZINC000262717589 352431593 /nfs/dbraw/zinc/43/15/93/352431593.db2.gz OFAVHLOPUVPQDO-UHFFFAOYSA-N 0 1 297.355 -0.338 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)[C@H]2CC(=O)N(C)C2)C1 ZINC000262767606 352433647 /nfs/dbraw/zinc/43/36/47/352433647.db2.gz GQMOHTCJQKHANK-WHXUTIOJSA-N 0 1 297.355 -0.482 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H](C(N)=O)c1ccccc1 ZINC000263251474 352440634 /nfs/dbraw/zinc/44/06/34/352440634.db2.gz OYCYTSKYTAFNNI-VHSXEESVSA-N 0 1 251.286 -0.697 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000262165441 352408174 /nfs/dbraw/zinc/40/81/74/352408174.db2.gz AIEMGLFLNCMACX-STQMWFEESA-N 0 1 296.371 -0.299 10 0 CBAEMN Cc1ccnc(N(C)C[C@H](O)CN2CCN(C)CC2)n1 ZINC000301298853 352736625 /nfs/dbraw/zinc/73/66/25/352736625.db2.gz ZGMKQNWIAUYXEA-ZDUSSCGKSA-N 0 1 279.388 -0.170 10 0 CBAEMN CCC[C@H](C)NC(=O)[C@H](C)N1CCC[C@](O)(C(N)=O)C1 ZINC000312752879 352775712 /nfs/dbraw/zinc/77/57/12/352775712.db2.gz ZLTSOCZSGJHZME-COPLHBTASA-N 0 1 285.388 -0.008 10 0 CBAEMN Cc1cnn(CCNS(=O)(=O)C[C@@H]2CNCCO2)c1 ZINC000311912088 352771860 /nfs/dbraw/zinc/77/18/60/352771860.db2.gz HMXYYTDASJTRDV-NSHDSACASA-N 0 1 288.373 -0.901 10 0 CBAEMN COC[C@@H](N)C(=O)NCCc1cccc(C(N)=O)c1 ZINC000262257325 137712000 /nfs/dbraw/zinc/71/20/00/137712000.db2.gz JDQLQYYMOOSDAE-LLVKDONJSA-N 0 1 265.313 -0.582 10 0 CBAEMN C[C@](O)(CN1CCC[C@](O)(C(N)=O)C1)C(F)(F)F ZINC000375465166 353761147 /nfs/dbraw/zinc/76/11/47/353761147.db2.gz HCLBVUMAASPKRE-DTWKUNHWSA-N 0 1 270.251 -0.388 10 0 CBAEMN C[C@H]1CCCCN1C(=O)CN1CCC[C@](O)(C(N)=O)C1 ZINC000375495673 353761603 /nfs/dbraw/zinc/76/16/03/353761603.db2.gz ACFLJJCATYLIKC-SMDDNHRTSA-N 0 1 283.372 -0.300 10 0 CBAEMN C[C@@H]1OCC[C@H]1NS(=O)(=O)C[C@@H]1CNCCO1 ZINC000384106848 353785919 /nfs/dbraw/zinc/78/59/19/353785919.db2.gz XJAIRLLDEHKNBO-LPEHRKFASA-N 0 1 264.347 -0.928 10 0 CBAEMN C[C@@H]1CCN(CCS(=O)(=O)N(C)C)C[C@@H]1O ZINC000380673948 353783449 /nfs/dbraw/zinc/78/34/49/353783449.db2.gz CJPFRTQVDYRKKB-ZJUUUORDSA-N 0 1 250.364 -0.420 10 0 CBAEMN COCCN1CCC[C@@H](NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000398942311 353797693 /nfs/dbraw/zinc/79/76/93/353797693.db2.gz KILWALRLNREGSZ-GHMZBOCLSA-N 0 1 269.345 -0.651 10 0 CBAEMN C[C@H]1C[C@H](O)CN(CC(=O)NC(=O)NC2CC2)C1 ZINC000401726428 353803099 /nfs/dbraw/zinc/80/30/99/353803099.db2.gz BMSISUXMWQLNIT-WPRPVWTQSA-N 0 1 255.318 -0.323 10 0 CBAEMN CC(C)(C)NC(=O)CN1CC[C@H]2OCCN[C@@H]2C1 ZINC000404002589 353804728 /nfs/dbraw/zinc/80/47/28/353804728.db2.gz NIWXUGWBWWFHCO-GHMZBOCLSA-N 0 1 255.362 -0.036 10 0 CBAEMN CCCCNC(=O)CN1CC[C@H]2OCCN[C@H]2C1 ZINC000403968794 353804982 /nfs/dbraw/zinc/80/49/82/353804982.db2.gz AOPOWYXRNSRRDJ-NWDGAFQWSA-N 0 1 255.362 -0.035 10 0 CBAEMN CCN1CC[C@@H](NS(=O)(=O)N(C)CCC(=O)OC)C1 ZINC000389093386 353790622 /nfs/dbraw/zinc/79/06/22/353790622.db2.gz CVEDMEQXAJCHDH-SNVBAGLBSA-N 0 1 293.389 -0.590 10 0 CBAEMN CN(C)[C@H](Cc1ccccc1)C(=O)NCCS(N)(=O)=O ZINC000171610584 188746817 /nfs/dbraw/zinc/74/68/17/188746817.db2.gz MSJWZSYRAHQUCM-GFCCVEGCSA-N 0 1 299.396 -0.436 10 0 CBAEMN NS(=O)(=O)N1CCNC[C@H]1c1cc2ccccc2nn1 ZINC000616639334 356105203 /nfs/dbraw/zinc/10/52/03/356105203.db2.gz SZVKUMYLDDLXEE-LBPRGKRZSA-N 0 1 293.352 -0.220 10 0 CBAEMN NS(=O)(=O)N1C[C@@H](c2nnc[nH]2)Nc2ccccc21 ZINC000616681053 356108732 /nfs/dbraw/zinc/10/87/32/356108732.db2.gz RSSFDEPLLSGUNL-QMMMGPOBSA-N 0 1 280.313 -0.019 10 0 CBAEMN NS(=O)(=O)N1C[C@@H](c2nn[nH]n2)Nc2ccccc21 ZINC000616679914 356108761 /nfs/dbraw/zinc/10/87/61/356108761.db2.gz HTUCDKBDKUFJNO-ZETCQYMHSA-N 0 1 281.301 -0.624 10 0 CBAEMN NS(=O)(=O)N1c2ccccc2NC[C@@H]1c1nnc[nH]1 ZINC000616692563 356109184 /nfs/dbraw/zinc/10/91/84/356109184.db2.gz XCMONHFBVUYZLN-SECBINFHSA-N 0 1 280.313 -0.019 10 0 CBAEMN O=S(=O)(c1ccccc1)N1CCO[C@@H](c2nn[nH]n2)C1 ZINC000616603510 356102953 /nfs/dbraw/zinc/10/29/53/356102953.db2.gz PRJYUQMEQCQBHB-SNVBAGLBSA-N 0 1 295.324 -0.038 10 0 CBAEMN NS(=O)(=O)N1CCNC[C@@H]1c1ccccc1F ZINC000616637885 356103391 /nfs/dbraw/zinc/10/33/91/356103391.db2.gz CXMNANCSIYTUBT-SNVBAGLBSA-N 0 1 259.306 -0.025 10 0 CBAEMN NS(=O)(=O)N1CCN[C@H](c2ccc(CO)cc2)C1 ZINC000616634935 356103512 /nfs/dbraw/zinc/10/35/12/356103512.db2.gz FIDZGGZOTPKCLT-NSHDSACASA-N 0 1 271.342 -0.671 10 0 CBAEMN O=S(=O)(N[C@H]1CCOC[C@@H]1O)c1ccccc1O ZINC000625590587 356476415 /nfs/dbraw/zinc/47/64/15/356476415.db2.gz IPCXEDKZINHEOI-WPRPVWTQSA-N 0 1 273.310 -0.180 10 0 CBAEMN O=C(N[C@H]1CCOC[C@H]1O)c1ccc2[nH]nnc2c1 ZINC000629226402 356758350 /nfs/dbraw/zinc/75/83/50/356758350.db2.gz JDFPQGLGQDLTOR-GXSJLCMTSA-N 0 1 262.269 -0.163 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@@H](C(F)F)CC1 ZINC000634753064 357133311 /nfs/dbraw/zinc/13/33/11/357133311.db2.gz XVZKSOSARLYLSM-JGVFFNPUSA-N 0 1 252.261 -0.157 10 0 CBAEMN C[C@]1(C(=O)N2CCn3ccnc3C2)CNCCO1 ZINC000638097980 357416109 /nfs/dbraw/zinc/41/61/09/357416109.db2.gz YPWPLWDKTGEWCN-GFCCVEGCSA-N 0 1 250.302 -0.396 10 0 CBAEMN C[C@H](OCc1ccccc1)[C@@H](N)C(=O)N[C@@H]1CCNC1=O ZINC000638402991 357469425 /nfs/dbraw/zinc/46/94/25/357469425.db2.gz PURXQCGLTJYCMW-CYZMBNFOSA-N 0 1 291.351 -0.076 10 0 CBAEMN CN1CCO[C@H]2CN(c3nnc(Cl)cc3C(N)=O)C[C@H]21 ZINC000301659315 201120776 /nfs/dbraw/zinc/12/07/76/201120776.db2.gz MCQFDELRYYTECX-BDAKNGLRSA-N 0 1 297.746 -0.252 10 0 CBAEMN O=C(C[C@@H]1COCCN1)N1CCC[C@H](Cn2cncn2)C1 ZINC000262343599 283862679 /nfs/dbraw/zinc/86/26/79/283862679.db2.gz ICMCTTQSIMELAT-QWHCGFSZSA-N 0 1 293.371 -0.105 10 0 CBAEMN CCOC[C@@H](O)CN1CCN(CCC(=O)OC)CC1 ZINC000113164013 372790063 /nfs/dbraw/zinc/79/00/63/372790063.db2.gz SOTBOVXPBOTWQU-LBPRGKRZSA-N 0 1 274.361 -0.436 10 0 CBAEMN C[C@@H]1CN(C(=O)[C@@H]2CCCc3[nH]ncc32)C[C@@H](C(N)=O)O1 ZINC000157521906 372808526 /nfs/dbraw/zinc/80/85/26/372808526.db2.gz RKBRCTDJSFLZSH-LNLATYFQSA-N 0 1 292.339 -0.069 10 0 CBAEMN CC[C@@H](O)CN1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000174074192 372833672 /nfs/dbraw/zinc/83/36/72/372833672.db2.gz FYRBCCNGHNZVLS-KGLIPLIRSA-N 0 1 299.415 -0.330 10 0 CBAEMN CN1CCO[C@@H]2CN(c3ncnc4n[nH]cc43)C[C@@H]21 ZINC000301671642 372965354 /nfs/dbraw/zinc/96/53/54/372965354.db2.gz QPFKPDROTCTEMY-VHSXEESVSA-N 0 1 260.301 -0.128 10 0 CBAEMN COC[C@]1(C(=O)[O-])CCC[N@@H+]1CC(=O)NC1CC1 ZINC000643880147 374456244 /nfs/dbraw/zinc/45/62/44/374456244.db2.gz IDYZXCYHIVZHOJ-LBPRGKRZSA-N 0 1 256.302 -0.169 10 0 CBAEMN COC[C@]1(C(=O)[O-])CCC[N@H+]1CC(=O)NC1CC1 ZINC000643880147 374456250 /nfs/dbraw/zinc/45/62/50/374456250.db2.gz IDYZXCYHIVZHOJ-LBPRGKRZSA-N 0 1 256.302 -0.169 10 0 CBAEMN O=C([O-])[C@H]1C[NH2+]CCN1S(=O)(=O)c1cccs1 ZINC000072411059 304198803 /nfs/dbraw/zinc/19/88/03/304198803.db2.gz IHPZAUVBRCMZRQ-SSDOTTSWSA-N 0 1 276.339 -0.205 10 0 CBAEMN COCCNC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000184208272 285067125 /nfs/dbraw/zinc/06/71/25/285067125.db2.gz MRXOHASUJJHOAA-WDEREUQCSA-N 0 1 259.350 -0.271 10 0 CBAEMN CC[N@H+]1CCC[C@@H]1CN(C)CCS(=O)(=O)CC(=O)[O-] ZINC000261582620 285239619 /nfs/dbraw/zinc/23/96/19/285239619.db2.gz GSIOMFQTNZISBQ-LLVKDONJSA-N 0 1 292.401 -0.098 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1 ZINC000262366762 285386268 /nfs/dbraw/zinc/38/62/68/285386268.db2.gz WFOXDQLHVYZDBB-IUCAKERBSA-N 0 1 257.334 -0.524 10 0 CBAEMN C[NH+]1CCN(C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1 ZINC000006857572 170250071 /nfs/dbraw/zinc/25/00/71/170250071.db2.gz JUQMLSGOTNKJKI-RCWTZXSCSA-N 0 1 268.313 -0.361 10 0 CBAEMN CCCS(=O)(=O)N1CC[NH+]([C@@H](C)C(=O)[O-])CC1 ZINC000020180739 171045160 /nfs/dbraw/zinc/04/51/60/171045160.db2.gz YOIJVXLNUHQUMU-VIFPVBQESA-N 0 1 264.347 -0.183 10 0 CBAEMN CCS(=O)(=O)N1CCC[C@H]1C(=O)N1CCNCC1 ZINC000020184195 171047076 /nfs/dbraw/zinc/04/70/76/171047076.db2.gz DSKZBTPRAHLFKE-JTQLQIEISA-N 0 1 275.374 -0.768 10 0 CBAEMN CC(C)CNC(=O)[C@H](C)NCCNS(C)(=O)=O ZINC000035207952 172052883 /nfs/dbraw/zinc/05/28/83/172052883.db2.gz QSFJLNOXKTZCQD-VIFPVBQESA-N 0 1 265.379 -0.714 10 0 CBAEMN C[C@@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035300504 172114217 /nfs/dbraw/zinc/11/42/17/172114217.db2.gz LYSHNYIBVCNVNR-VHSXEESVSA-N 0 1 256.302 -0.217 10 0 CBAEMN C[C@@H](C(=O)N1CCOCC1)[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035300504 172114219 /nfs/dbraw/zinc/11/42/19/172114219.db2.gz LYSHNYIBVCNVNR-VHSXEESVSA-N 0 1 256.302 -0.217 10 0 CBAEMN C[C@@H](NC(=O)C(=O)N1CCNCC1)c1ccco1 ZINC000035739825 172394301 /nfs/dbraw/zinc/39/43/01/172394301.db2.gz XTXFFXXAECFXLF-SECBINFHSA-N 0 1 251.286 -0.111 10 0 CBAEMN CC[N@@H+](CCC(=O)[O-])CC(=O)NC(=O)NCCOC ZINC000038024159 174006791 /nfs/dbraw/zinc/00/67/91/174006791.db2.gz LWHOFTNWTZWVIK-UHFFFAOYSA-N 0 1 275.305 -0.745 10 0 CBAEMN CC[N@@H+](CCC(=O)[O-])CC(=O)N(C)CC(=O)NC1CC1 ZINC000038024619 174008250 /nfs/dbraw/zinc/00/82/50/174008250.db2.gz BQMDXICHWVVIOA-UHFFFAOYSA-N 0 1 285.344 -0.480 10 0 CBAEMN CC[N@@H+](CCC(=O)[O-])CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000038025017 174009510 /nfs/dbraw/zinc/00/95/10/174009510.db2.gz IBHUBFIUUFYXJE-JTQLQIEISA-N 0 1 285.344 -0.493 10 0 CBAEMN C[C@H](C(=O)NC(N)=O)[N@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038028030 174015772 /nfs/dbraw/zinc/01/57/72/174015772.db2.gz SDHJKZGFNWGMKA-HTQZYQBOSA-N 0 1 257.290 -0.101 10 0 CBAEMN CN(CC(=O)N1CCNCC1)Cc1cc(=O)c(O)co1 ZINC000038031480 174026360 /nfs/dbraw/zinc/02/63/60/174026360.db2.gz LYVBCEYDAKPTRQ-UHFFFAOYSA-N 0 1 281.312 -0.791 10 0 CBAEMN Cc1cc2ncnn2c(N(C)CC(=O)N2CCNCC2)c1 ZINC000038031682 174027237 /nfs/dbraw/zinc/02/72/37/174027237.db2.gz AULKBDSBLIZVCS-UHFFFAOYSA-N 0 1 288.355 -0.094 10 0 CBAEMN CN(CC(=O)N1CCNCC1)c1ccc(C(N)=O)cc1F ZINC000038031684 174027263 /nfs/dbraw/zinc/02/72/63/174027263.db2.gz PFXDCQQNNLWPRN-UHFFFAOYSA-N 0 1 294.330 -0.207 10 0 CBAEMN CS(=O)(=O)N1CCC([N@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000038042567 174046278 /nfs/dbraw/zinc/04/62/78/174046278.db2.gz CGFNWLUUNQBYEN-JTQLQIEISA-N 0 1 276.358 -0.041 10 0 CBAEMN CS(=O)(=O)CC[C@@H](N)C(=O)NC[C@H]1CCCOC1 ZINC000038046135 174054782 /nfs/dbraw/zinc/05/47/82/174054782.db2.gz BKGIUQCQTXALHR-NXEZZACHSA-N 0 1 278.374 -0.709 10 0 CBAEMN C[C@@H](Cc1ccco1)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000038092679 174106097 /nfs/dbraw/zinc/10/60/97/174106097.db2.gz YPPBBZALYMCHEC-LSJOCFKGSA-N 0 1 259.327 -0.042 10 0 CBAEMN C[C@H](Cc1ccco1)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000038092678 174106357 /nfs/dbraw/zinc/10/63/57/174106357.db2.gz YPPBBZALYMCHEC-IEBDPFPHSA-N 0 1 259.327 -0.042 10 0 CBAEMN CC(C)[C@H](C(=O)[O-])[N@@H+](C)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000038545414 174146011 /nfs/dbraw/zinc/14/60/11/174146011.db2.gz ODFCXXYCDYQVJZ-HRDYMLBCSA-N 0 1 265.331 -0.815 10 0 CBAEMN COCCNC(=O)[C@H](C)N(CCOC)CCC(N)=S ZINC000071226046 176089722 /nfs/dbraw/zinc/08/97/22/176089722.db2.gz CVDDQZWOJDQXMX-JTQLQIEISA-N 0 1 291.417 -0.238 10 0 CBAEMN CCOC(=O)CCC(=O)N1CCCN(CCO)CC1 ZINC000071349090 176133141 /nfs/dbraw/zinc/13/31/41/176133141.db2.gz IBYGWHOZADQGLI-UHFFFAOYSA-N 0 1 272.345 -0.144 10 0 CBAEMN CC(C)(C)OC(=O)[C@@]([NH3+])(CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000071791257 176262844 /nfs/dbraw/zinc/26/28/44/176262844.db2.gz AZWZPGSZFHJEEI-JMCQJSRRSA-N 0 1 290.316 -0.308 10 0 CBAEMN CC(C)(C)OC(=O)[C@]([NH3+])(CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000071791256 176262989 /nfs/dbraw/zinc/26/29/89/176262989.db2.gz AZWZPGSZFHJEEI-MADCSZMMSA-N 0 1 290.316 -0.308 10 0 CBAEMN CC(C)(C)OC(=O)[C@@]([NH3+])(CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000071791255 176263170 /nfs/dbraw/zinc/26/31/70/176263170.db2.gz AZWZPGSZFHJEEI-JVXZTZIISA-N 0 1 290.316 -0.308 10 0 CBAEMN COCCN1CCCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000088371183 544433299 /nfs/dbraw/zinc/43/32/99/544433299.db2.gz QJADTHFNPWPRDF-LBPRGKRZSA-N 0 1 271.361 -0.845 10 0 CBAEMN CCCc1cc(C(=O)N2CCOC[C@@H]2C(N)=O)n[nH]1 ZINC000091781200 544440918 /nfs/dbraw/zinc/44/09/18/544440918.db2.gz NAZIPYFBPYHJIP-SNVBAGLBSA-N 0 1 266.301 -0.312 10 0 CBAEMN O=C1NCCC[C@H]1NS(=O)(=O)c1ccccc1O ZINC000127879283 544455910 /nfs/dbraw/zinc/45/59/10/544455910.db2.gz NSOXWIPMKCJXGD-MRVPVSSYSA-N 0 1 270.310 -0.051 10 0 CBAEMN CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](CN)C1 ZINC000218194093 544490541 /nfs/dbraw/zinc/49/05/41/544490541.db2.gz MCLKVQANFMZXJD-MRVPVSSYSA-N 0 1 264.347 -0.021 10 0 CBAEMN CNC(=O)NC(=O)CN1CCC[C@H](Cn2cncn2)C1 ZINC000105882761 419481813 /nfs/dbraw/zinc/48/18/13/419481813.db2.gz OPSNLBPFAYMECA-JTQLQIEISA-N 0 1 280.332 -0.554 10 0 CBAEMN CCn1ncnc1CN[C@@H]1CCC[N@@H+](CCO)C1 ZINC000384448818 544575578 /nfs/dbraw/zinc/57/55/78/544575578.db2.gz ASFJNUIMWVMGQW-LLVKDONJSA-N 0 1 253.350 -0.156 10 0 CBAEMN CCN1CC[C@H](N2CC[C@@H]3OCCN[C@@H]3C2)C1=O ZINC000662286955 419578614 /nfs/dbraw/zinc/57/86/14/419578614.db2.gz UVTZAMXWCFSZTG-WOPDTQHZSA-N 0 1 253.346 -0.330 10 0 CBAEMN Cn1ncc2c1ncnc2N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404191243 420225067 /nfs/dbraw/zinc/22/50/67/420225067.db2.gz LEJGCYDDSAIVMT-GHMZBOCLSA-N 0 1 274.328 -0.070 10 0 CBAEMN O=C([C@@H]1CNC(=O)C1)N1CCC[C@@H](c2nn[nH]n2)C1 ZINC000677925935 545009068 /nfs/dbraw/zinc/00/90/68/545009068.db2.gz IRGCQCDHFNRXTI-SFYZADRCSA-N 0 1 264.289 -0.958 10 0 CBAEMN NNc1ccc(CN2C(=O)c3ccccc3C2=O)nn1 ZINC000575559376 420462705 /nfs/dbraw/zinc/46/27/05/420462705.db2.gz QVRDYMGCMRBPGM-UHFFFAOYSA-N 0 1 269.264 0.558 10 0 CBAEMN CS(=O)(=O)c1cnn(-c2nccnc2C(=N)N)c1 ZINC000725252436 545083264 /nfs/dbraw/zinc/08/32/64/545083264.db2.gz SPISNJZJPAAGPO-UHFFFAOYSA-N 0 1 266.286 -0.650 10 0 CBAEMN Cc1cc(CN)nc(-n2cc(S(C)(=O)=O)cn2)n1 ZINC000725253457 545083324 /nfs/dbraw/zinc/08/33/24/545083324.db2.gz VUOWKULDABZHHT-UHFFFAOYSA-N 0 1 267.314 -0.167 10 0 CBAEMN CN1C2(CN(C(=O)OC(C)(C)C)C2)[C@H](N)CS1(=O)=O ZINC000725256589 545083519 /nfs/dbraw/zinc/08/35/19/545083519.db2.gz WUYSESQLJZHLNF-MRVPVSSYSA-N 0 1 291.373 -0.422 10 0 CBAEMN CCN1CCC[C@H](NS(=O)(=O)N(C)CCOC)C1 ZINC000110110020 279322734 /nfs/dbraw/zinc/32/27/34/279322734.db2.gz MHRCGSXNVUFQAR-NSHDSACASA-N 0 1 279.406 -0.117 10 0 CBAEMN C[C@@H]1[C@H](N2CCOCC2)CC[N@@H+]1Cc1n[nH]c(=O)[n-]1 ZINC000329772912 289048252 /nfs/dbraw/zinc/04/82/52/289048252.db2.gz HUKYOZJNLHWSMO-NXEZZACHSA-N 0 1 267.333 -0.195 10 0 CBAEMN C[C@@H]1[C@H](N2CCOCC2)CC[N@H+]1Cc1n[nH]c(=O)[n-]1 ZINC000329772912 289048253 /nfs/dbraw/zinc/04/82/53/289048253.db2.gz HUKYOZJNLHWSMO-NXEZZACHSA-N 0 1 267.333 -0.195 10 0 CBAEMN C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1Cc1n[nH]c(=O)[n-]1 ZINC000329772912 289048254 /nfs/dbraw/zinc/04/82/54/289048254.db2.gz HUKYOZJNLHWSMO-NXEZZACHSA-N 0 1 267.333 -0.195 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)NCC(=O)N(C)C)C[C@H]1C ZINC000248604304 290094988 /nfs/dbraw/zinc/09/49/88/290094988.db2.gz JPNYNXIBGRJGDI-MNOVXSKESA-N 0 1 286.376 -0.829 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@@H](C(=O)N2CCCC2)C1 ZINC000262220242 293116599 /nfs/dbraw/zinc/11/65/99/293116599.db2.gz FPWWQFNCVBSIOL-NEPJUHHUSA-N 0 1 283.372 -0.179 10 0 CBAEMN CCN1C[C@H](C(=O)N2CC[C@H]3OCCN[C@H]3C2)CC1=O ZINC000575923972 335131720 /nfs/dbraw/zinc/13/17/20/335131720.db2.gz ZJRRVILSNTVSFV-GRYCIOLGSA-N 0 1 281.356 -0.556 10 0 CBAEMN CC[C@H](O)CN1CCN(Cc2nncn2C)CC1 ZINC000173461338 335134960 /nfs/dbraw/zinc/13/49/60/335134960.db2.gz VKDGQQOYYQHTMQ-NSHDSACASA-N 0 1 253.350 -0.296 10 0 CBAEMN CC[C@@H](O)CN1CCN(Cc2nncn2C)CC1 ZINC000173461356 335135014 /nfs/dbraw/zinc/13/50/14/335135014.db2.gz VKDGQQOYYQHTMQ-LLVKDONJSA-N 0 1 253.350 -0.296 10 0 CBAEMN C[C@H]1[C@H](O)CCCN1CC(=O)NC(=O)NC1CC1 ZINC000384847419 336132751 /nfs/dbraw/zinc/13/27/51/336132751.db2.gz AVDNFZWTLNTASF-WCBMZHEXSA-N 0 1 255.318 -0.180 10 0 CBAEMN CCNC(=O)NC(=O)C[N@@H+](CC)C[C@H](C)C(=O)[O-] ZINC000061219551 521740790 /nfs/dbraw/zinc/74/07/90/521740790.db2.gz RCCMAUUUGFBGIY-QMMMGPOBSA-N 0 1 259.306 -0.125 10 0 CBAEMN CC(C)[C@@H](C)NC(=O)CNCCNS(C)(=O)=O ZINC000049307905 519791659 /nfs/dbraw/zinc/79/16/59/519791659.db2.gz MDQOCROCUKQUCR-SECBINFHSA-N 0 1 265.379 -0.714 10 0 CBAEMN CC[N@H+](CC(=O)N1CCOCC1)C[C@H](C)C(=O)[O-] ZINC000061220206 520315411 /nfs/dbraw/zinc/31/54/11/520315411.db2.gz KFETWPKJNBALIF-JTQLQIEISA-N 0 1 258.318 -0.112 10 0 CBAEMN CCN(C[C@H]1CCCO1)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000054493176 521269821 /nfs/dbraw/zinc/26/98/21/521269821.db2.gz ZAIDDFGCJJOYHO-OUAUKWLOSA-N 0 1 262.375 -0.388 10 0 CBAEMN CCC(CC)NC(=O)CNCCNS(C)(=O)=O ZINC000049285569 521576536 /nfs/dbraw/zinc/57/65/36/521576536.db2.gz BUQHIZWREUOUEX-UHFFFAOYSA-N 0 1 265.379 -0.570 10 0 CBAEMN CCNC(=O)[C@@H](C)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146292 521743256 /nfs/dbraw/zinc/74/32/56/521743256.db2.gz YNSRCBKPPPNRRB-SNVBAGLBSA-N 0 1 257.334 -0.397 10 0 CBAEMN CCNC(=O)[C@H](C)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146293 521744957 /nfs/dbraw/zinc/74/49/57/521744957.db2.gz YNSRCBKPPPNRRB-JTQLQIEISA-N 0 1 257.334 -0.397 10 0 CBAEMN CNc1ncc(S(=O)(=O)NC[C@H](C)N(C)C)cn1 ZINC000050673040 522702030 /nfs/dbraw/zinc/70/20/30/522702030.db2.gz QLWBKQRWVVQKHD-QMMMGPOBSA-N 0 1 273.362 -0.253 10 0 CBAEMN CCn1c(SC[C@@H](NC2CC2)C(N)=O)n[nH]c1=O ZINC000061607654 523238253 /nfs/dbraw/zinc/23/82/53/523238253.db2.gz HQXOHLXLTWULED-SSDOTTSWSA-N 0 1 271.346 -0.711 10 0 CBAEMN CN1CCN(Cc2nc(C(C)(C)N)no2)C(=O)C1=O ZINC000061797797 523913651 /nfs/dbraw/zinc/91/36/51/523913651.db2.gz OOKOEQVNGRRFSX-UHFFFAOYSA-N 0 1 267.289 -0.936 10 0 CBAEMN COCCNCc1c(C)nn(C)c1N(C)CC(N)=O ZINC000062735607 523945570 /nfs/dbraw/zinc/94/55/70/523945570.db2.gz LJGSHWMYVVMINN-UHFFFAOYSA-N 0 1 269.349 -0.614 10 0 CBAEMN C[C@H](CN1CCCC1)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000049164755 524319745 /nfs/dbraw/zinc/31/97/45/524319745.db2.gz PHVWHLOPGQWQRZ-VWYCJHECSA-N 0 1 262.375 -0.782 10 0 CBAEMN C[C@@H](CNS(=O)(=O)c1cnc(N)nc1)N(C)C ZINC000050673068 524746658 /nfs/dbraw/zinc/74/66/58/524746658.db2.gz DGLZIDLXVAHFEO-ZETCQYMHSA-N 0 1 259.335 -0.713 10 0 CBAEMN O=S1(=O)C[C@H](NCCN2CCCCC2)[C@H](O)C1 ZINC000049575104 527314639 /nfs/dbraw/zinc/31/46/39/527314639.db2.gz JGXNHVBPLRLZNH-WDEREUQCSA-N 0 1 262.375 -0.780 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1ccc(Cn2cncn2)cc1 ZINC000262564883 536663529 /nfs/dbraw/zinc/66/35/29/536663529.db2.gz RLLDSIQNRFPFFN-CYBMUJFWSA-N 0 1 289.339 -0.084 10 0 CBAEMN COCC[N@H+]1CCN(Cn2cc(C(=O)OC)nn2)C[C@H]1C ZINC000117322537 582117183 /nfs/dbraw/zinc/11/71/83/582117183.db2.gz BIPBHUWLGMFMEX-LLVKDONJSA-N 0 1 297.359 -0.325 10 0 CBAEMN COCCN1CCN(Cn2cc(C(=O)OC)nn2)C[C@H]1C ZINC000117322537 582117184 /nfs/dbraw/zinc/11/71/84/582117184.db2.gz BIPBHUWLGMFMEX-LLVKDONJSA-N 0 1 297.359 -0.325 10 0 CBAEMN C[C@H](CCN(C)C)NC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125027136 582120542 /nfs/dbraw/zinc/12/05/42/582120542.db2.gz ZPRJPBOZYIOROW-GHMZBOCLSA-N 0 1 291.417 -0.781 10 0 CBAEMN N[C@@H](CS(=O)(=O)N1CCOCC1)c1cccnc1 ZINC000757152370 582305164 /nfs/dbraw/zinc/30/51/64/582305164.db2.gz KPRJHLPKOVHAHP-NSHDSACASA-N 0 1 271.342 -0.257 10 0 CBAEMN O=C(C1CN([C@@H]2CCOC2)C1)N1CCn2ccnc2C1 ZINC000896307011 584695213 /nfs/dbraw/zinc/69/52/13/584695213.db2.gz UKFTVKVBCYRBQV-GFCCVEGCSA-N 0 1 276.340 -0.054 10 0 CBAEMN O=C(N[C@H]1CCCn2ncnc21)C1CN([C@H]2CCOC2)C1 ZINC000896892448 584706323 /nfs/dbraw/zinc/70/63/23/584706323.db2.gz KGTQEICJOGVHCI-RYUDHWBXSA-N 0 1 291.355 -0.050 10 0 CBAEMN CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000900395253 584802517 /nfs/dbraw/zinc/80/25/17/584802517.db2.gz WKFBYCNHGJQJCY-DTWKUNHWSA-N 0 1 296.356 -0.215 10 0 CBAEMN CC[C@@H]1CN(C(=O)[C@@H](O)C(C)(C)O)CCN1C[C@H](C)O ZINC000900866343 584830773 /nfs/dbraw/zinc/83/07/73/584830773.db2.gz FFHQAARUPHMEEK-QJPTWQEYSA-N 0 1 288.388 -0.578 10 0 CBAEMN COCCN(C(=O)[C@@H](N)COC)C1CCOCC1 ZINC000716389504 656222717 /nfs/dbraw/zinc/22/27/17/656222717.db2.gz HFCNNWHDSFRCFA-NSHDSACASA-N 0 1 260.334 -0.386 10 0 CBAEMN O=C(c1ccc2[nH]nnc2c1)N1CCOC[C@@H]1CO ZINC000168489870 656081850 /nfs/dbraw/zinc/08/18/50/656081850.db2.gz BZSXJURNBMTEGG-VIFPVBQESA-N 0 1 262.269 -0.209 10 0 CBAEMN CC[C@H]1CN(CN2CC(=O)N(C)C2=O)CCN1CCOC ZINC000182281114 656092440 /nfs/dbraw/zinc/09/24/40/656092440.db2.gz AJCPXHYUWCIATA-LBPRGKRZSA-N 0 1 298.387 -0.120 10 0 CBAEMN CCNS(=O)(=O)CCNCc1cnn(C)c1C ZINC000229809807 656111198 /nfs/dbraw/zinc/11/11/98/656111198.db2.gz BLGYBZQHBHTZPX-UHFFFAOYSA-N 0 1 260.363 -0.243 10 0 CBAEMN C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cnc(N)nc1 ZINC000251915359 656122312 /nfs/dbraw/zinc/12/23/12/656122312.db2.gz XNBWSNDVCUBEID-UWVGGRQHSA-N 0 1 297.384 -0.084 10 0 CBAEMN C[NH2+][C@@H](C)C[N-]S(=O)(=O)c1cc(C(=O)OC)co1 ZINC000261814525 656126405 /nfs/dbraw/zinc/12/64/05/656126405.db2.gz TUELAJUEWSAUEV-ZETCQYMHSA-N 0 1 276.314 -0.048 10 0 CBAEMN C[NH2+][C@H](C)C[N-]S(=O)(=O)c1cc(C(=O)OC)co1 ZINC000261814523 656126587 /nfs/dbraw/zinc/12/65/87/656126587.db2.gz TUELAJUEWSAUEV-SSDOTTSWSA-N 0 1 276.314 -0.048 10 0 CBAEMN COC[C@@H](N)C(=O)NCCNC(=O)c1ccccc1 ZINC000262206356 656129115 /nfs/dbraw/zinc/12/91/15/656129115.db2.gz DMZKJKDWSWPFGR-LLVKDONJSA-N 0 1 265.313 -0.494 10 0 CBAEMN CN[C@H](C(=O)N1CCC[C@H](NC(C)=O)C1)c1cnn(C)c1 ZINC000262188808 656129426 /nfs/dbraw/zinc/12/94/26/656129426.db2.gz LSXLONIWONBSEC-STQMWFEESA-N 0 1 293.371 -0.192 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@@H](O)c1cccc(F)c1 ZINC000262253473 656129864 /nfs/dbraw/zinc/12/98/64/656129864.db2.gz IUFYSSOJCUGAQD-WDEREUQCSA-N 0 1 256.277 -0.051 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1ccc(-n2cncn2)cc1 ZINC000262281483 656130814 /nfs/dbraw/zinc/13/08/14/656130814.db2.gz LUISBCUVNFUHKV-GFCCVEGCSA-N 0 1 275.312 -0.143 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@@H](O)c1ccccc1F ZINC000262275391 656130869 /nfs/dbraw/zinc/13/08/69/656130869.db2.gz KZKVBVKPANQXQL-GHMZBOCLSA-N 0 1 256.277 -0.051 10 0 CBAEMN CCCC(=O)N[C@H]1CCCN(C(=O)[C@@H](N)COC)C1 ZINC000262308010 656130880 /nfs/dbraw/zinc/13/08/80/656130880.db2.gz OSBYEMKQAPUNCC-QWRGUYRKSA-N 0 1 271.361 -0.133 10 0 CBAEMN COC[C@H](N)C(=O)NCc1cccc(-n2cncn2)c1 ZINC000262365568 656131676 /nfs/dbraw/zinc/13/16/76/656131676.db2.gz WBMZJWXBFKDSQX-LBPRGKRZSA-N 0 1 275.312 -0.143 10 0 CBAEMN COC[C@]1(C(=O)N[C@@H]2CCO[C@H]2C)CNCCO1 ZINC000710704861 656199686 /nfs/dbraw/zinc/19/96/86/656199686.db2.gz XAFBWDXBSNOSQG-UMNHJUIQSA-N 0 1 258.318 -0.715 10 0 CBAEMN COC[C@]1(C(=O)N[C@H]2CCO[C@H]2C)CNCCO1 ZINC000710704859 656199706 /nfs/dbraw/zinc/19/97/06/656199706.db2.gz XAFBWDXBSNOSQG-NHCYSSNCSA-N 0 1 258.318 -0.715 10 0 CBAEMN COC[C@]1(C(=O)N[C@@H]2CCC[C@H](O)C2)CNCCO1 ZINC000710791883 656202775 /nfs/dbraw/zinc/20/27/75/656202775.db2.gz YVKOUZMFVXTWQB-MDZLAQPJSA-N 0 1 272.345 -0.589 10 0 CBAEMN CC[C@@H]1CN(C(=O)CC(=O)OC)CC[N@H+]1C[C@H](C)O ZINC000906827343 656402529 /nfs/dbraw/zinc/40/25/29/656402529.db2.gz RDMKHNCRWRAELA-WDEREUQCSA-N 0 1 272.345 -0.147 10 0 CBAEMN CC[C@@H]1CN(C(=O)CC(=O)OC)CCN1C[C@H](C)O ZINC000906827343 656402531 /nfs/dbraw/zinc/40/25/31/656402531.db2.gz RDMKHNCRWRAELA-WDEREUQCSA-N 0 1 272.345 -0.147 10 0 CBAEMN CN1C[C@H](O)C[C@@]1(C)C(=O)N1CC(NC(=O)C2CC2)C1 ZINC000907521943 656520040 /nfs/dbraw/zinc/52/00/40/656520040.db2.gz IINFNIKSAUREAI-RISCZKNCSA-N 0 1 281.356 -0.822 10 0 CBAEMN CN1C[C@@H]2[C@@H](CCCN2C(=O)[C@@]2(C)C[C@@H](O)C[N@H+]2C)C1=O ZINC000908096236 656643364 /nfs/dbraw/zinc/64/33/64/656643364.db2.gz JSTTXAYCLFECSG-RTWAVKEYSA-N 0 1 295.383 -0.479 10 0 CBAEMN CN1C[C@@H]2[C@@H](CCCN2C(=O)[C@@]2(C)C[C@@H](O)CN2C)C1=O ZINC000908096236 656643372 /nfs/dbraw/zinc/64/33/72/656643372.db2.gz JSTTXAYCLFECSG-RTWAVKEYSA-N 0 1 295.383 -0.479 10 0 CBAEMN O=C(CCCCc1cn[nH]n1)N1CCOC[C@H]1CO ZINC000912425033 657259686 /nfs/dbraw/zinc/25/96/86/657259686.db2.gz LMLFHONHZNJCNI-LLVKDONJSA-N 0 1 268.317 -0.263 10 0 CBAEMN C[C@H]1CC[C@H](C(=O)NCCN2CCN(C)CC2)O1 ZINC000125261419 187176993 /nfs/dbraw/zinc/17/69/93/187176993.db2.gz PBJWAWNNCLVNNB-NWDGAFQWSA-N 0 1 255.362 -0.083 10 0 CBAEMN CC[C@H](O)CN1CCN(CC(=O)N(C)C2CC2)CC1 ZINC000174094094 529700091 /nfs/dbraw/zinc/70/00/91/529700091.db2.gz IMZUPWCAEVJYDD-ZDUSSCGKSA-N 0 1 269.389 -0.004 10 0 CBAEMN NC(=O)[C@]1(O)CCCN(CC(=O)N2CCCCCC2)C1 ZINC000312559136 201909887 /nfs/dbraw/zinc/90/98/87/201909887.db2.gz YBTMJFIFGMRITD-AWEZNQCLSA-N 0 1 283.372 -0.299 10 0 CBAEMN Cc1cc(=O)n(CC(=O)N2CCNCC2)c(C)n1 ZINC000104448508 186005996 /nfs/dbraw/zinc/00/59/96/186005996.db2.gz ACJKRITZGQWIFE-UHFFFAOYSA-N 0 1 250.302 -0.708 10 0 CBAEMN COCC(=O)N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC000105817991 186073420 /nfs/dbraw/zinc/07/34/20/186073420.db2.gz XNMQALUEDINZFH-CQSZACIVSA-N 0 1 299.415 -0.114 10 0 CBAEMN C[C@@H](O)CN1CCN(CC(=O)N(C)C2CC2)C[C@H]1C ZINC000105824529 186073718 /nfs/dbraw/zinc/07/37/18/186073718.db2.gz GLUQSRGWSQJORA-VXGBXAGGSA-N 0 1 269.389 -0.006 10 0 CBAEMN O=C([O-])c1cccc(S(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000032118077 351377724 /nfs/dbraw/zinc/37/77/24/351377724.db2.gz CNNUKFLDDDZWKX-UHFFFAOYSA-N 0 1 270.310 -0.021 10 0 CBAEMN CN(CC(=O)[O-])C(=O)CN(C)C(=O)C[NH+]1CCCCC1 ZINC000034419656 351384593 /nfs/dbraw/zinc/38/45/93/351384593.db2.gz SCJVCUZWIUBHPR-UHFFFAOYSA-N 0 1 285.344 -0.526 10 0 CBAEMN C[C@H](N[C@@H](C)c1ccc(S(N)(=O)=O)cc1)C(N)=O ZINC000035018205 351385814 /nfs/dbraw/zinc/38/58/14/351385814.db2.gz KIRGEHWQUXFFID-YUMQZZPRSA-N 0 1 271.342 -0.142 10 0 CBAEMN NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000058305521 351558537 /nfs/dbraw/zinc/55/85/37/351558537.db2.gz OKDYPNOSUOSSQP-RYUDHWBXSA-N 0 1 277.324 -0.262 10 0 CBAEMN O=C(CS(=O)(=O)c1ccccc1)N1CCNCC1 ZINC000058827030 351560367 /nfs/dbraw/zinc/56/03/67/351560367.db2.gz KYFIUHLBBIBPEJ-UHFFFAOYSA-N 0 1 268.338 -0.108 10 0 CBAEMN COCCN1CCCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088371184 351725212 /nfs/dbraw/zinc/72/52/12/351725212.db2.gz QJADTHFNPWPRDF-GFCCVEGCSA-N 0 1 271.361 -0.845 10 0 CBAEMN CCNC(=O)NC(=O)CN1CCC[C@H](Cn2cncn2)C1 ZINC000105882694 351791948 /nfs/dbraw/zinc/79/19/48/351791948.db2.gz OCCKAPXGEKWECW-NSHDSACASA-N 0 1 294.359 -0.164 10 0 CBAEMN COC(=O)CN1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 ZINC000105915316 351792787 /nfs/dbraw/zinc/79/27/87/351792787.db2.gz JOKMQBUURNHHCB-AWEZNQCLSA-N 0 1 299.415 -0.114 10 0 CBAEMN Cc1cc(C)nc(S(=O)(=O)[N-][C@H]2CC[NH2+]C2)n1 ZINC000095068848 351766998 /nfs/dbraw/zinc/76/69/98/351766998.db2.gz YOELUVMJIAIUME-VIFPVBQESA-N 0 1 256.331 -0.266 10 0 CBAEMN Cn1cc([C@H]2CCN(CCNS(C)(=O)=O)C2)cn1 ZINC000116311615 351821707 /nfs/dbraw/zinc/82/17/07/351821707.db2.gz KSASSVUMHXFMRX-JTQLQIEISA-N 0 1 272.374 -0.241 10 0 CBAEMN COC[C@@H](C)S(=O)(=O)N1CC[C@H](N(C)C)C1 ZINC000117917890 351827495 /nfs/dbraw/zinc/82/74/95/351827495.db2.gz LHUNJZDFOVCWQZ-ZJUUUORDSA-N 0 1 250.364 -0.013 10 0 CBAEMN C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)CN1CC(=O)NC1=O ZINC000113445174 351813785 /nfs/dbraw/zinc/81/37/85/351813785.db2.gz YOSCDEHTQKJNJH-VHSXEESVSA-N 0 1 280.328 -0.767 10 0 CBAEMN CC(C)[C@H]1OCC[C@H]1CNC(=O)CNC(=O)CN ZINC000125139044 351857206 /nfs/dbraw/zinc/85/72/06/351857206.db2.gz JYUODUUJHHFYCP-JOYOIKCWSA-N 0 1 257.334 -0.761 10 0 CBAEMN CN1CCO[C@H](CNC(=O)c2ccnc(CN)c2)C1 ZINC000130388365 351879380 /nfs/dbraw/zinc/87/93/80/351879380.db2.gz SRJUCDZPYJYBSH-GFCCVEGCSA-N 0 1 264.329 -0.399 10 0 CBAEMN O=C(Cc1ccc(-n2cnnn2)cn1)N1CCNCC1 ZINC000146422155 351927163 /nfs/dbraw/zinc/92/71/63/351927163.db2.gz LLHMTJQHEPQJOT-UHFFFAOYSA-N 0 1 273.300 -0.968 10 0 CBAEMN O=C(Cc1ccc(-n2cnnn2)nc1)N1CCNCC1 ZINC000146187887 351927376 /nfs/dbraw/zinc/92/73/76/351927376.db2.gz IFKLEWXRBPXHMN-UHFFFAOYSA-N 0 1 273.300 -0.968 10 0 CBAEMN CC(C)(C)N(CC(N)=O)C[C@@H](O)CN1CCCC1=O ZINC000131309204 351885616 /nfs/dbraw/zinc/88/56/16/351885616.db2.gz UDLPNPDARHRGDH-JTQLQIEISA-N 0 1 271.361 -0.445 10 0 CBAEMN CCN(CC)C(=O)N1CCN(C(=O)[C@@H](N)COC)CC1 ZINC000159350264 351961965 /nfs/dbraw/zinc/96/19/65/351961965.db2.gz PPZKCAUUZLCYTJ-NSHDSACASA-N 0 1 286.376 -0.434 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(Cc2cccnc2)CC1 ZINC000159347425 351962350 /nfs/dbraw/zinc/96/23/50/351962350.db2.gz CZTIXFQZODTAFS-CYBMUJFWSA-N 0 1 278.356 -0.301 10 0 CBAEMN N[C@@H](C(=O)N1CCO[C@@H](CO)C1)c1ccccc1 ZINC000167129288 351988639 /nfs/dbraw/zinc/98/86/39/351988639.db2.gz RBZZLPQAQWMTAL-VXGBXAGGSA-N 0 1 250.298 -0.094 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(c2cnccn2)CC1 ZINC000167878330 351990554 /nfs/dbraw/zinc/99/05/54/351990554.db2.gz MYJHEXDOYJSKAU-SNVBAGLBSA-N 0 1 265.317 -0.901 10 0 CBAEMN CC[C@@H](O)CN1CCN([C@@H]2CCN(C)C2=O)CC1 ZINC000174075356 352043971 /nfs/dbraw/zinc/04/39/71/352043971.db2.gz IPBYCTUBTXWCPJ-VXGBXAGGSA-N 0 1 255.362 -0.394 10 0 CBAEMN CC[C@H](O)CN1CCN(C[C@@H](O)Cn2cccn2)CC1 ZINC000174079992 352044661 /nfs/dbraw/zinc/04/46/61/352044661.db2.gz ZEEADWNSCSCAPZ-UONOGXRCSA-N 0 1 282.388 -0.368 10 0 CBAEMN C[C@@H]1CN(CC(=O)N2CCNC2=O)C[C@@H]1N1CCOCC1 ZINC000177276057 352072670 /nfs/dbraw/zinc/07/26/70/352072670.db2.gz JGGUOHSWDWOYIL-NEPJUHHUSA-N 0 1 296.371 -0.809 10 0 CBAEMN Cc1cnn(C[C@@H]2CN(C(=O)CN(C)C)CCO2)c1 ZINC000171845722 352017045 /nfs/dbraw/zinc/01/70/45/352017045.db2.gz QAVAYNGZLKKGTK-LBPRGKRZSA-N 0 1 266.345 -0.019 10 0 CBAEMN Cc1nc([C@@H]2CN(C(=O)[C@@H]3CNC(=O)C3)CCO2)n[nH]1 ZINC000173540325 352039695 /nfs/dbraw/zinc/03/96/95/352039695.db2.gz BMHWSUIQQXGUGV-IUCAKERBSA-N 0 1 279.300 -0.851 10 0 CBAEMN Cc1nc([C@@H]2CN(C(=O)Cn3cccn3)CCO2)n[nH]1 ZINC000173543388 352039751 /nfs/dbraw/zinc/03/97/51/352039751.db2.gz SBAIEXSRXHVQPM-JTQLQIEISA-N 0 1 276.300 -0.090 10 0 CBAEMN Cc1cccn2c(=O)cc(C[N@H+]3C[C@@H](O)C[C@@H]3CO)nc12 ZINC000179178880 352088140 /nfs/dbraw/zinc/08/81/40/352088140.db2.gz BVIUVIFZTVAONP-OLZOCXBDSA-N 0 1 289.335 -0.070 10 0 CBAEMN Cc1cccn2c(=O)cc(CN3C[C@@H](O)C[C@@H]3CO)nc12 ZINC000179178880 352088144 /nfs/dbraw/zinc/08/81/44/352088144.db2.gz BVIUVIFZTVAONP-OLZOCXBDSA-N 0 1 289.335 -0.070 10 0 CBAEMN CNC(=O)c1cccc(CN2C[C@H](O)C[C@@H]2CO)c1 ZINC000185175494 352116590 /nfs/dbraw/zinc/11/65/90/352116590.db2.gz HLSHDIJUCZFFNR-CHWSQXEVSA-N 0 1 264.325 -0.026 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)N[C@@H]2CCOC2)C[C@H]1C ZINC000248598923 352353805 /nfs/dbraw/zinc/35/38/05/352353805.db2.gz ISNXHYCDINHCNT-GRYCIOLGSA-N 0 1 271.361 -0.128 10 0 CBAEMN C[C@H](O)CN1CCN(Cc2nccc(N)n2)C[C@@H]1C ZINC000247004456 352341515 /nfs/dbraw/zinc/34/15/15/352341515.db2.gz XABBPUMWLUBSHA-QWRGUYRKSA-N 0 1 265.361 -0.054 10 0 CBAEMN CC[C@@H]1CN([C@H]2CCN(C)C2=O)CCN1C[C@@H](C)O ZINC000247038249 352342606 /nfs/dbraw/zinc/34/26/06/352342606.db2.gz NWEPVLRUPPKASI-UPJWGTAASA-N 0 1 269.389 -0.006 10 0 CBAEMN CC(C)[C@H](C(=O)[O-])[N@@H+](C)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000248240294 352349908 /nfs/dbraw/zinc/34/99/08/352349908.db2.gz ODFCXXYCDYQVJZ-XHNCKOQMSA-N 0 1 265.331 -0.815 10 0 CBAEMN COC(=O)CNC(=O)CN1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000247958417 352350325 /nfs/dbraw/zinc/35/03/25/352350325.db2.gz FXZIRNFVNLIFCT-FZMZJTMJSA-N 0 1 284.356 -0.097 10 0 CBAEMN C[C@H](O)C[N@@H+]1CCN(C(=O)C2([NH3+])CCOCC2)C[C@@H]1C ZINC000261908191 352399673 /nfs/dbraw/zinc/39/96/73/352399673.db2.gz SPLCHHUZQTXNMW-RYUDHWBXSA-N 0 1 285.388 -0.592 10 0 CBAEMN C[C@H](CO)[N@H+](C[C@H](O)CN1CCCC1=O)C[C@H](C)O ZINC000248933283 352357027 /nfs/dbraw/zinc/35/70/27/352357027.db2.gz MWHIOLLBOMXTEO-GRYCIOLGSA-N 0 1 274.361 -0.967 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CCc2nc(C(C)C)nn2C1 ZINC000262230375 352411597 /nfs/dbraw/zinc/41/15/97/352411597.db2.gz GSOHFRHKQGPTMM-ZJUUUORDSA-N 0 1 281.360 -0.194 10 0 CBAEMN CN1CCN(C)[C@H](CNC(=O)[C@H]2CC(F)(F)CN2)C1 ZINC000263258831 352441413 /nfs/dbraw/zinc/44/14/13/352441413.db2.gz QSJAJJOACAKKTR-NXEZZACHSA-N 0 1 276.331 -0.654 10 0 CBAEMN COC[C@@H](N)C(=O)NCCNC(=O)c1ccc(C)c(F)c1 ZINC000262320134 352415031 /nfs/dbraw/zinc/41/50/31/352415031.db2.gz QECALHBZVGJAKX-GFCCVEGCSA-N 0 1 297.330 -0.046 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(Cc2cscn2)CC1 ZINC000262386982 352419345 /nfs/dbraw/zinc/41/93/45/352419345.db2.gz YMEJOXQUOPBYSV-NSHDSACASA-N 0 1 284.385 -0.239 10 0 CBAEMN COC[C@H](N)C(=O)Nc1cccnc1N1CCOCC1 ZINC000262397519 352420474 /nfs/dbraw/zinc/42/04/74/352420474.db2.gz PCKMXKKUGLVRJA-JTQLQIEISA-N 0 1 280.328 -0.170 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000262695950 352431624 /nfs/dbraw/zinc/43/16/24/352431624.db2.gz GGLQVHYWQQVACL-XNWIYYODSA-N 0 1 283.328 -0.824 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000263273791 352440860 /nfs/dbraw/zinc/44/08/60/352440860.db2.gz XRGSTZBTJJPUEH-SNVBAGLBSA-N 0 1 281.312 -0.462 10 0 CBAEMN COC[C@@H](N)C(=O)NCCc1cn2ccccc2n1 ZINC000263266683 352440869 /nfs/dbraw/zinc/44/08/69/352440869.db2.gz VJGADLPLMYRFSB-LLVKDONJSA-N 0 1 262.313 -0.033 10 0 CBAEMN O=C([C@@H]1CCc2[nH]nnc2C1)N1CC(=O)N(CC2CC2)C1 ZINC000375464747 353760962 /nfs/dbraw/zinc/76/09/62/353760962.db2.gz FGDSCZGWDMXNCZ-SNVBAGLBSA-N 0 1 289.339 -0.052 10 0 CBAEMN O=C([C@@H]1CCc2nn[nH]c2C1)N1CC(=O)N(CC2CC2)C1 ZINC000375464747 353760965 /nfs/dbraw/zinc/76/09/65/353760965.db2.gz FGDSCZGWDMXNCZ-SNVBAGLBSA-N 0 1 289.339 -0.052 10 0 CBAEMN COC[C@H](N)C(=O)NCc1n[nH]cc1Br ZINC000381392286 353783902 /nfs/dbraw/zinc/78/39/02/353783902.db2.gz OMAHMJJRQIQODH-LURJTMIESA-N 0 1 277.122 -0.238 10 0 CBAEMN CCCNC(=O)NC(=O)CN1C[C@@H](C)C[C@H](O)C1 ZINC000401736664 353803440 /nfs/dbraw/zinc/80/34/40/353803440.db2.gz IILVHJZLSVIPNG-UWVGGRQHSA-N 0 1 257.334 -0.075 10 0 CBAEMN C[C@H]1C[C@@H](O)CN(CC(=O)NC(=O)NC2CC2)C1 ZINC000401726427 353803631 /nfs/dbraw/zinc/80/36/31/353803631.db2.gz BMSISUXMWQLNIT-WCBMZHEXSA-N 0 1 255.318 -0.323 10 0 CBAEMN C[C@@H]1C[C@@H](O)CN(CC(=O)N2CCN(C)CC2)C1 ZINC000401852335 353804003 /nfs/dbraw/zinc/80/40/03/353804003.db2.gz VIZYITFZZJNUKU-VXGBXAGGSA-N 0 1 255.362 -0.537 10 0 CBAEMN Cc1n[nH]cc1C(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000403977743 353804801 /nfs/dbraw/zinc/80/48/01/353804801.db2.gz DVDQJDMJQWVJHM-MNOVXSKESA-N 0 1 250.302 -0.079 10 0 CBAEMN CCN(CC)C(=O)CN1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404011738 353805037 /nfs/dbraw/zinc/80/50/37/353805037.db2.gz QAFUVCPHYYVOGB-NEPJUHHUSA-N 0 1 255.362 -0.083 10 0 CBAEMN CCN(CC)S(=O)(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404200639 353805976 /nfs/dbraw/zinc/80/59/76/353805976.db2.gz PJOWYHLSVQYNPN-MNOVXSKESA-N 0 1 277.390 -0.364 10 0 CBAEMN CCCNS(=O)(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404204354 353806325 /nfs/dbraw/zinc/80/63/25/353806325.db2.gz RQECVQLCYGAVIB-UWVGGRQHSA-N 0 1 263.363 -0.707 10 0 CBAEMN O=C(CCn1cccn1)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404227903 353806331 /nfs/dbraw/zinc/80/63/31/353806331.db2.gz OKQFYUXRSYHSGF-VXGBXAGGSA-N 0 1 264.329 -0.138 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@H]2C1)NCC(F)(F)F ZINC000404277731 353806626 /nfs/dbraw/zinc/80/66/26/353806626.db2.gz SVOHUULIRXSHSD-IUCAKERBSA-N 0 1 281.278 -0.272 10 0 CBAEMN CCN(CC)S(=O)(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404200644 353806659 /nfs/dbraw/zinc/80/66/59/353806659.db2.gz PJOWYHLSVQYNPN-QWRGUYRKSA-N 0 1 277.390 -0.364 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(=O)Nc1cccc(F)c1 ZINC000262299138 137713570 /nfs/dbraw/zinc/71/35/70/137713570.db2.gz NQYWEBNVHFFIQL-SNVBAGLBSA-N 0 1 269.276 -0.146 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@@H]1CCCN1c1cccnn1 ZINC000262304434 137714187 /nfs/dbraw/zinc/71/41/87/137714187.db2.gz OHZSOYZYXANLML-WDEREUQCSA-N 0 1 279.344 -0.465 10 0 CBAEMN CNC(=O)NC(=O)CC[N@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000591655571 355105574 /nfs/dbraw/zinc/10/55/74/355105574.db2.gz UXMRMMIDMRITFL-GFCCVEGCSA-N 0 1 287.316 -0.602 10 0 CBAEMN NS(=O)(=O)N1CCN[C@@H](c2cccc3nnccc32)C1 ZINC000616650971 356106993 /nfs/dbraw/zinc/10/69/93/356106993.db2.gz FBSLAIZMYXZLLC-GFCCVEGCSA-N 0 1 293.352 -0.220 10 0 CBAEMN NS(=O)(=O)N1c2ccccc2NC[C@H]1c1nn[nH]n1 ZINC000616685064 356108779 /nfs/dbraw/zinc/10/87/79/356108779.db2.gz ZCFUYYGIFREJSP-QMMMGPOBSA-N 0 1 281.301 -0.624 10 0 CBAEMN CO[C@@H]1CN(Cc2nc(N(C)C)no2)C[C@H]1c1cn[nH]n1 ZINC000621316915 356270960 /nfs/dbraw/zinc/27/09/60/356270960.db2.gz HLTQIJZTOZPOHL-WCBMZHEXSA-N 0 1 293.331 -0.132 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@@H](C(F)F)CC1 ZINC000634753063 357133162 /nfs/dbraw/zinc/13/31/62/357133162.db2.gz XVZKSOSARLYLSM-HTQZYQBOSA-N 0 1 252.261 -0.157 10 0 CBAEMN C[C@@]1(C(=O)N2CCn3ccnc3C2)CNCCO1 ZINC000638097981 357416216 /nfs/dbraw/zinc/41/62/16/357416216.db2.gz YPWPLWDKTGEWCN-LBPRGKRZSA-N 0 1 250.302 -0.396 10 0 CBAEMN CC[C@H](NC(C)=O)C(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000638226959 357437705 /nfs/dbraw/zinc/43/77/05/357437705.db2.gz MCMKCVSYGVYWLM-TUAOUCFPSA-N 0 1 269.345 -0.510 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CCN(C2CCC2)C1=O ZINC000638800017 357532431 /nfs/dbraw/zinc/53/24/31/357532431.db2.gz RSUSAWDVJFNCNO-UWVGGRQHSA-N 0 1 255.318 -0.770 10 0 CBAEMN CCCCOC[C@H](O)CN1CCN(C)C[C@H]1CO ZINC000639872197 357614895 /nfs/dbraw/zinc/61/48/95/357614895.db2.gz OMNPISDFYGEJTC-QWHCGFSZSA-N 0 1 260.378 -0.228 10 0 CBAEMN NC(=O)[C@H]1CCCCN1C(=O)C[C@@H]1COCCN1 ZINC000149138752 283346101 /nfs/dbraw/zinc/34/61/01/283346101.db2.gz VXTQRCHTVBCBFJ-NXEZZACHSA-N 0 1 255.318 -0.769 10 0 CBAEMN O=C(CN1CCOCC1=O)N1CCC[C@@H](c2nc[nH]n2)C1 ZINC000329864075 202521068 /nfs/dbraw/zinc/52/10/68/202521068.db2.gz SKRKGHYOYHVXEK-SNVBAGLBSA-N 0 1 293.327 -0.631 10 0 CBAEMN CO[C@H]1C[C@@H](C(N)=O)N(C(=O)CN2CCC(C)CC2)C1 ZINC000344963541 217371804 /nfs/dbraw/zinc/37/18/04/217371804.db2.gz ANVNZXUEJQJNIB-RYUDHWBXSA-N 0 1 283.372 -0.181 10 0 CBAEMN O=C(CN1CSCC1=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000578014307 374348824 /nfs/dbraw/zinc/34/88/24/374348824.db2.gz IQOGBMMLHJGJPI-NXEZZACHSA-N 0 1 285.369 -0.891 10 0 CBAEMN CC(C)(CNC(=O)[C@H]1C[C@H](F)CN1)S(C)(=O)=O ZINC000646156571 374747716 /nfs/dbraw/zinc/74/77/16/374747716.db2.gz JRAFLPUZSPNTTK-JGVFFNPUSA-N 0 1 266.338 -0.374 10 0 CBAEMN CCN(CC)C(=O)[C@@H]1CCCN1C(=O)[C@H](N)COC ZINC000262256270 284526979 /nfs/dbraw/zinc/52/69/79/284526979.db2.gz JBMZIKBYWBRLSP-MNOVXSKESA-N 0 1 271.361 -0.181 10 0 CBAEMN C[C@H](NC[C@@H](O)c1ccc(S(C)(=O)=O)cc1)C(N)=O ZINC000037891186 184543160 /nfs/dbraw/zinc/54/31/60/184543160.db2.gz KHZSBRFFYKQMLM-GZMMTYOYSA-N 0 1 286.353 -0.413 10 0 CBAEMN N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCN(c2ccccn2)CC1 ZINC000031990250 134763144 /nfs/dbraw/zinc/76/31/44/134763144.db2.gz XOOWZICIIIHUCR-NEPJUHHUSA-N 0 1 296.396 -0.672 10 0 CBAEMN COCC(=O)N1CCO[C@]2(C1)COCCN(C(C)C)C2 ZINC000096049759 292177890 /nfs/dbraw/zinc/17/78/90/292177890.db2.gz WSMBJVCGKYFRAO-CQSZACIVSA-N 0 1 286.372 -0.029 10 0 CBAEMN COc1cccc(CN2CCC[C@](O)(C(N)=O)C2)n1 ZINC000284996060 196173556 /nfs/dbraw/zinc/17/35/56/196173556.db2.gz YGRLVQIABTVEAP-CYBMUJFWSA-N 0 1 265.313 -0.098 10 0 CBAEMN COc1cccc(CN2CCC[C@@](O)(C(N)=O)C2)n1 ZINC000284996066 196173689 /nfs/dbraw/zinc/17/36/89/196173689.db2.gz YGRLVQIABTVEAP-ZDUSSCGKSA-N 0 1 265.313 -0.098 10 0 CBAEMN C[C@@H](NCC(N)=O)c1ccc(S(N)(=O)=O)cc1 ZINC000035018196 171935240 /nfs/dbraw/zinc/93/52/40/171935240.db2.gz CHJIIKVHUNQSEI-SSDOTTSWSA-N 0 1 257.315 -0.530 10 0 CBAEMN CCNC(=O)NC(=O)[C@@H](C)NCC(=O)NC1CC1 ZINC000035140783 172008249 /nfs/dbraw/zinc/00/82/49/172008249.db2.gz DOQUCYGQWRPNNI-SSDOTTSWSA-N 0 1 256.306 -0.911 10 0 CBAEMN CC(C)CCNC(=O)[C@@H](C)NCCNS(C)(=O)=O ZINC000035207965 172052928 /nfs/dbraw/zinc/05/29/28/172052928.db2.gz XKEUUZXUOKVUGG-SNVBAGLBSA-N 0 1 279.406 -0.324 10 0 CBAEMN C[C@@H](CN(CC(N)=O)Cc1cccc(N)c1)C(N)=O ZINC000035366787 172158080 /nfs/dbraw/zinc/15/80/80/172158080.db2.gz BJMBHGPVEVPQTC-VIFPVBQESA-N 0 1 264.329 -0.323 10 0 CBAEMN CCCNC(=O)CN(C)C(=O)C[NH2+][C@@H](C)C(=O)[O-] ZINC000035388496 172170979 /nfs/dbraw/zinc/17/09/79/172170979.db2.gz RKNIKKHETFICNQ-QMMMGPOBSA-N 0 1 259.306 -0.966 10 0 CBAEMN O=C([O-])CC[NH+]1CCN(C(=O)c2cnccn2)CC1 ZINC000035687025 172354001 /nfs/dbraw/zinc/35/40/01/172354001.db2.gz ZFIZUNKBTZEHJI-UHFFFAOYSA-N 0 1 264.285 -0.291 10 0 CBAEMN NNc1ccc(S(=O)(=O)[N-]c2cnccn2)c[nH+]1 ZINC000036334041 172617972 /nfs/dbraw/zinc/61/79/72/172617972.db2.gz GFFWWRNRMMKABO-UHFFFAOYSA-N 0 1 266.286 -0.042 10 0 CBAEMN NCC(=O)NCC(=O)Nc1ccc(Cl)c(C(N)=O)c1 ZINC000037628781 173579333 /nfs/dbraw/zinc/57/93/33/173579333.db2.gz VRJPQQVJDNODOR-UHFFFAOYSA-N 0 1 284.703 -0.548 10 0 CBAEMN COCCN(C(=O)CNC(=O)CN)[C@@H]1CCSC1 ZINC000037810573 173754945 /nfs/dbraw/zinc/75/49/45/173754945.db2.gz NTWDHBIFSRTNJB-SECBINFHSA-N 0 1 275.374 -0.958 10 0 CBAEMN CS(=O)(=O)CC[C@@H](N)C(=O)N1CCN(C2CC2)CC1 ZINC000037827001 173784918 /nfs/dbraw/zinc/78/49/18/173784918.db2.gz QTQRVNFVMNHFES-LLVKDONJSA-N 0 1 289.401 -0.945 10 0 CBAEMN CCC[N@H+](CC(=O)[O-])CC(=O)NC(=O)NCCOC ZINC000038021947 174002435 /nfs/dbraw/zinc/00/24/35/174002435.db2.gz IYKRDETZCCVXQE-UHFFFAOYSA-N 0 1 275.305 -0.745 10 0 CBAEMN CCC[N@@H+](CC(=O)[O-])CC(=O)NC(=O)NCCOC ZINC000038021947 174002437 /nfs/dbraw/zinc/00/24/37/174002437.db2.gz IYKRDETZCCVXQE-UHFFFAOYSA-N 0 1 275.305 -0.745 10 0 CBAEMN Cc1cc(N(C)CC(=O)N2CCNCC2)nc(C)n1 ZINC000038031631 174026447 /nfs/dbraw/zinc/02/64/47/174026447.db2.gz GVENLAVCHIZVLX-UHFFFAOYSA-N 0 1 263.345 -0.039 10 0 CBAEMN CNC(=O)CN1CCC([N@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042692 174046588 /nfs/dbraw/zinc/04/65/88/174046588.db2.gz KQZSDNMZBJRUDI-LLVKDONJSA-N 0 1 269.345 -0.254 10 0 CBAEMN CCN1C(=O)C[C@H](NCCCS(C)(=O)=O)C1=O ZINC000038047818 174059055 /nfs/dbraw/zinc/05/90/55/174059055.db2.gz BFDLDZHQXRCFEG-QMMMGPOBSA-N 0 1 262.331 -0.842 10 0 CBAEMN NNc1cc(S(=O)(=O)NC[C@@H]2COCCO2)ccn1 ZINC000038063207 174074872 /nfs/dbraw/zinc/07/48/72/174074872.db2.gz LJCYKPKCXZRXBX-MRVPVSSYSA-N 0 1 288.329 -0.939 10 0 CBAEMN O=C1C[C@H](NC[C@@H]2CCS(=O)(=O)C2)C(=O)N1C1CC1 ZINC000038083834 174093577 /nfs/dbraw/zinc/09/35/77/174093577.db2.gz WITXEPAATAKGLJ-WPRPVWTQSA-N 0 1 286.353 -0.699 10 0 CBAEMN O=C([C@H]1CCCN1Cc1ncno1)N1CCNCC1 ZINC000040508433 174303343 /nfs/dbraw/zinc/30/33/43/174303343.db2.gz STIOEHBVFLAMJD-SNVBAGLBSA-N 0 1 265.317 -0.534 10 0 CBAEMN C[C@@H](C(=O)[O-])S(=O)(=O)N[C@H]1C[NH+]2CCC1CC2 ZINC000042521402 174772745 /nfs/dbraw/zinc/77/27/45/174772745.db2.gz NWHDXTZVVZPJPU-CBAPKCEASA-N 0 1 262.331 -0.527 10 0 CBAEMN O=C(CN1CSCC1=O)N1CCCN(CCO)CC1 ZINC000071348741 176132557 /nfs/dbraw/zinc/13/25/57/176132557.db2.gz BCZRJQNFIWABSL-UHFFFAOYSA-N 0 1 287.385 -0.954 10 0 CBAEMN CC(C)n1c(CN)nnc1SCC(=O)NC(N)=O ZINC000071374246 176139704 /nfs/dbraw/zinc/13/97/04/176139704.db2.gz ASMFKBGCUAWFEI-UHFFFAOYSA-N 0 1 272.334 -0.395 10 0 CBAEMN CCn1c(CN)nnc1SCCC(=O)NC(=O)NC ZINC000071374915 176140832 /nfs/dbraw/zinc/14/08/32/176140832.db2.gz UCXNXMUBYDJAMM-UHFFFAOYSA-N 0 1 286.361 -0.306 10 0 CBAEMN C[C@@H](NS(=O)(=O)c1cc(N)cc(F)c1)c1nn[nH]n1 ZINC000071402990 176154645 /nfs/dbraw/zinc/15/46/45/176154645.db2.gz VAGDAOMAOZPUCU-RXMQYKEDSA-N 0 1 286.292 -0.040 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000167840076 544478959 /nfs/dbraw/zinc/47/89/59/544478959.db2.gz MEOQEYMWKAFEOY-RYUDHWBXSA-N 0 1 271.361 -0.717 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)Cc2cc[nH]n2)C[C@H]1C ZINC000173291505 544480299 /nfs/dbraw/zinc/48/02/99/544480299.db2.gz IHPUBDCTKRZDEP-GHMZBOCLSA-N 0 1 266.345 -0.134 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)Cc2ccn[nH]2)C[C@H]1C ZINC000173291505 544480318 /nfs/dbraw/zinc/48/03/18/544480318.db2.gz IHPUBDCTKRZDEP-GHMZBOCLSA-N 0 1 266.345 -0.134 10 0 CBAEMN O=C(CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1)N1CCNCC1 ZINC000250838920 544513536 /nfs/dbraw/zinc/51/35/36/544513536.db2.gz LMEDIFLBQCULSN-JGPRNRPPSA-N 0 1 251.330 -0.420 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCCC[C@@H]1CNC(N)=O ZINC000262008880 544517584 /nfs/dbraw/zinc/51/75/84/544517584.db2.gz BUDDNSQTERIUEU-RKDXNWHRSA-N 0 1 258.322 -0.991 10 0 CBAEMN CNC(=O)NC(=O)CN1CCC[C@@H](Cn2cncn2)C1 ZINC000105882763 419484122 /nfs/dbraw/zinc/48/41/22/419484122.db2.gz OPSNLBPFAYMECA-SNVBAGLBSA-N 0 1 280.332 -0.554 10 0 CBAEMN NC(=O)[C@@H]1COCCN1S(=O)(=O)c1ccccc1O ZINC000129862199 419497633 /nfs/dbraw/zinc/49/76/33/419497633.db2.gz UGBKZFGQTZJYIJ-QMMMGPOBSA-N 0 1 286.309 -0.733 10 0 CBAEMN CCNC(=O)NC(=O)[C@@H](C)N[C@@H](C(=O)NC)C(C)C ZINC000183655749 419511628 /nfs/dbraw/zinc/51/16/28/419511628.db2.gz SMHYJOAGZVSARV-RKDXNWHRSA-N 0 1 272.349 -0.419 10 0 CBAEMN CCNC(=O)NC(=O)CN[C@@H](C(=O)NC)C(C)C ZINC000183668084 419511808 /nfs/dbraw/zinc/51/18/08/419511808.db2.gz FJNSASKNMYYCSV-SECBINFHSA-N 0 1 258.322 -0.808 10 0 CBAEMN CC(C)N1CCC[C@H](N2C[C@H](O)C[C@@H]2CO)C1=O ZINC000184720034 419514796 /nfs/dbraw/zinc/51/47/96/419514796.db2.gz WRPVDYBHRLYVTN-UTUOFQBUSA-N 0 1 256.346 -0.187 10 0 CBAEMN O=C([C@H]1[C@@H]2COC[C@@H]21)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404239763 544587203 /nfs/dbraw/zinc/58/72/03/544587203.db2.gz WLNALPDFIMVNSC-LVEVGFFFSA-N 0 1 252.314 -0.532 10 0 CBAEMN C[C@@H](C(=O)N1CCC(C)CC1)N1CCC[C@](O)(C(N)=O)C1 ZINC000367490604 420107132 /nfs/dbraw/zinc/10/71/32/420107132.db2.gz VONVLYNHUBSMLT-SWLSCSKDSA-N 0 1 297.399 -0.054 10 0 CBAEMN CC1CCN(C(=O)C[N@H+]2CCC[C@@](O)(C(N)=O)C2)CC1 ZINC000368490070 420135487 /nfs/dbraw/zinc/13/54/87/420135487.db2.gz JWLDVAOTHOBXNT-AWEZNQCLSA-N 0 1 283.372 -0.443 10 0 CBAEMN CC1CCN(C(=O)CN2CCC[C@@](O)(C(N)=O)C2)CC1 ZINC000368490070 420135491 /nfs/dbraw/zinc/13/54/91/420135491.db2.gz JWLDVAOTHOBXNT-AWEZNQCLSA-N 0 1 283.372 -0.443 10 0 CBAEMN O=C(CNc1ccnc2cccnc21)N1CCNCC1 ZINC000393582450 420208461 /nfs/dbraw/zinc/20/84/61/420208461.db2.gz GTSPRWUXDBXIMB-UHFFFAOYSA-N 0 1 271.324 -0.105 10 0 CBAEMN C[C@H](C(=O)NC1CCCC1)N1CCC[C@@](O)(C(N)=O)C1 ZINC000370533167 420179744 /nfs/dbraw/zinc/17/97/44/420179744.db2.gz JHWXHFCDRIRQQD-YGRLFVJLSA-N 0 1 283.372 -0.254 10 0 CBAEMN COC(=O)[C@H]1NCCC[C@@H]1NC(=O)C(F)(F)F ZINC000675050944 544924067 /nfs/dbraw/zinc/92/40/67/544924067.db2.gz CLQCWVYXKAJBLK-WDSKDSINSA-N 0 1 254.208 -0.042 10 0 CBAEMN COCc1ncc(CNC(=O)[C@H]2CCCN2C)c(N)n1 ZINC000582555347 420472860 /nfs/dbraw/zinc/47/28/60/420472860.db2.gz CFEZXBHZIUUVMS-SNVBAGLBSA-N 0 1 279.344 -0.084 10 0 CBAEMN CC1CCN(CC(=O)N2CCOC[C@H]2C(N)=O)CC1 ZINC000091810292 275936793 /nfs/dbraw/zinc/93/67/93/275936793.db2.gz CLQUCWNDJOEXOZ-NSHDSACASA-N 0 1 269.345 -0.569 10 0 CBAEMN CS(=O)(=O)c1cnn(-c2nccnc2CN)c1 ZINC000725253568 545083584 /nfs/dbraw/zinc/08/35/84/545083584.db2.gz XLRAFWMMGVXHSJ-UHFFFAOYSA-N 0 1 253.287 -0.476 10 0 CBAEMN CC(C)(C)OC(=O)c1[n-]nnc1[C@@H]1C[NH2+]CCN1 ZINC000725266583 545083679 /nfs/dbraw/zinc/08/36/79/545083679.db2.gz RJIVLQCPBPAGGY-ZETCQYMHSA-N 0 1 253.306 -0.006 10 0 CBAEMN C[C@@H](C(=O)[O-])[C@@H](C)C(=O)N1CC([NH2+]C2COC2)C1 ZINC000725262807 545083690 /nfs/dbraw/zinc/08/36/90/545083690.db2.gz UEOHOUUSSMWJTL-HTQZYQBOSA-N 0 1 256.302 -0.458 10 0 CBAEMN COC1(CN2CCN3C(=O)C(=O)NC[C@@H]3C2)CCC1 ZINC000330136951 277185114 /nfs/dbraw/zinc/18/51/14/277185114.db2.gz UOWTVGIGSSACJT-SNVBAGLBSA-N 0 1 267.329 -0.802 10 0 CBAEMN CC(=O)NCC(=O)N1CCC([N@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042418 278092506 /nfs/dbraw/zinc/09/25/06/278092506.db2.gz QUYGPWKWSSNLDQ-GFCCVEGCSA-N 0 1 297.355 -0.338 10 0 CBAEMN C[C@H](O)CN1CCN([C@@H](C)C(=O)N(C)C)C[C@H]1C ZINC000247057541 290115745 /nfs/dbraw/zinc/11/57/45/290115745.db2.gz FQOXUABERQDFGS-WOPDTQHZSA-N 0 1 257.378 -0.150 10 0 CBAEMN NC(=O)[C@]1(O)CCCN(c2ncnc3[nH]cnc32)C1 ZINC000311594849 295167608 /nfs/dbraw/zinc/16/76/08/295167608.db2.gz FAWMGPJNRHBXCM-NSHDSACASA-N 0 1 262.273 -0.831 10 0 CBAEMN NNc1cc(S(=O)(=O)N[C@@H]2CN3CCC2CC3)ccn1 ZINC000038008949 295280203 /nfs/dbraw/zinc/28/02/03/295280203.db2.gz KTEXOUVQWKWATK-LLVKDONJSA-N 0 1 297.384 -0.260 10 0 CBAEMN COCCOCCS(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000153178893 334565729 /nfs/dbraw/zinc/56/57/29/334565729.db2.gz VGZKKULSOZDLNM-LLVKDONJSA-N 0 1 280.390 -0.385 10 0 CBAEMN CC[N@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)CCOC ZINC000125759994 582121128 /nfs/dbraw/zinc/12/11/28/582121128.db2.gz CLEKRUUAHHPDJT-JTQLQIEISA-N 0 1 278.374 -0.047 10 0 CBAEMN CC[N@@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)CCOC ZINC000125759994 582121126 /nfs/dbraw/zinc/12/11/26/582121126.db2.gz CLEKRUUAHHPDJT-JTQLQIEISA-N 0 1 278.374 -0.047 10 0 CBAEMN CC[NH2+]C(C)(C)C(=O)N1CCN([C@@H](C)C(=O)[O-])CC1 ZINC000061299417 519904644 /nfs/dbraw/zinc/90/46/44/519904644.db2.gz MLHCKESOZVNKGA-JTQLQIEISA-N 0 1 271.361 -0.008 10 0 CBAEMN CCO[C@H]1CCCN([C@@H]2CS(=O)(=O)C[C@@H]2N)C1 ZINC000054493334 520527299 /nfs/dbraw/zinc/52/72/99/520527299.db2.gz OGXYQIFEOZJDTP-GARJFASQSA-N 0 1 262.375 -0.388 10 0 CBAEMN CN(CC(=O)N1CCNCC1)C(=O)C(F)(F)F ZINC000062810248 522441390 /nfs/dbraw/zinc/44/13/90/522441390.db2.gz RFVALQZZFIUJLG-UHFFFAOYSA-N 0 1 253.224 -0.561 10 0 CBAEMN CCCN1CCN([C@@H]2CS(=O)(=O)C[C@H]2N)CC1 ZINC000054492807 519859410 /nfs/dbraw/zinc/85/94/10/519859410.db2.gz VMCULHRMUMSYNV-GHMZBOCLSA-N 0 1 261.391 -0.862 10 0 CBAEMN C[NH2+]CCS(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000049629981 522016372 /nfs/dbraw/zinc/01/63/72/522016372.db2.gz GXUNPULRISTKEH-UHFFFAOYSA-N 0 1 293.370 -0.705 10 0 CBAEMN C[NH2+][C@@H](CCSc1nc(C)cc(=O)[n-]1)C(N)=O ZINC000062599843 522352667 /nfs/dbraw/zinc/35/26/67/522352667.db2.gz VQTDIBPSISOADB-ZETCQYMHSA-N 0 1 256.331 -0.366 10 0 CBAEMN CN(CCO)C(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061145825 522873843 /nfs/dbraw/zinc/87/38/43/522873843.db2.gz OZOWEEQLDKMALG-UHFFFAOYSA-N 0 1 259.306 -0.877 10 0 CBAEMN COCC[N@@H+](C)CCNC(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000061400092 523592932 /nfs/dbraw/zinc/59/29/32/523592932.db2.gz KBCFQQPVEDQPDX-VIFPVBQESA-N 0 1 261.322 -0.321 10 0 CBAEMN CN(C)C(=O)CCN1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146145 523979634 /nfs/dbraw/zinc/97/96/34/523979634.db2.gz NJOLXICKRCMSKV-UHFFFAOYSA-N 0 1 257.334 -0.443 10 0 CBAEMN CN(C)C(=O)CC[N@@H+]1CCCN(CC(=O)[O-])CC1 ZINC000061146145 523979636 /nfs/dbraw/zinc/97/96/36/523979636.db2.gz NJOLXICKRCMSKV-UHFFFAOYSA-N 0 1 257.334 -0.443 10 0 CBAEMN CN(C)C(=O)CC[N@H+]1CCCN(CC(=O)[O-])CC1 ZINC000061146145 523979637 /nfs/dbraw/zinc/97/96/37/523979637.db2.gz NJOLXICKRCMSKV-UHFFFAOYSA-N 0 1 257.334 -0.443 10 0 CBAEMN C[C@H](CN1CCCC1)NS(=O)(=O)c1cnc(N)nc1 ZINC000050674591 524320083 /nfs/dbraw/zinc/32/00/83/524320083.db2.gz DISCXAPMUWMPFI-SECBINFHSA-N 0 1 285.373 -0.179 10 0 CBAEMN C[C@@H](CN1CCCCC1)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000049501477 524606994 /nfs/dbraw/zinc/60/69/94/524606994.db2.gz AFGDRSDLXZUSLB-SRVKXCTJSA-N 0 1 276.402 -0.392 10 0 CBAEMN CS(=O)(=O)CCCNCC(=O)NCC(F)(F)F ZINC000049309831 525117064 /nfs/dbraw/zinc/11/70/64/525117064.db2.gz GYGRHYFVJCUEPZ-UHFFFAOYSA-N 0 1 276.280 -0.311 10 0 CBAEMN Cn1cc(C(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)cn1 ZINC000061126004 527158804 /nfs/dbraw/zinc/15/88/04/527158804.db2.gz XCYMKNVZJIVMDT-UHFFFAOYSA-N 0 1 266.301 -0.347 10 0 CBAEMN O=S(=O)(CCN1CC[NH2+]CC1)[N-]c1ccccn1 ZINC000049632068 527174829 /nfs/dbraw/zinc/17/48/29/527174829.db2.gz DWIDCGVVKUTWPE-UHFFFAOYSA-N 0 1 270.358 -0.272 10 0 CBAEMN O=C([O-])C[N@H+]1CCCN(S(=O)(=O)c2cc[nH]c2)CC1 ZINC000061145595 527610225 /nfs/dbraw/zinc/61/02/25/527610225.db2.gz YTNXJQKKPVNALI-UHFFFAOYSA-N 0 1 287.341 -0.204 10 0 CBAEMN CC(C)N(C)CCNC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125056961 582120587 /nfs/dbraw/zinc/12/05/87/582120587.db2.gz STQRRSJXRLXCTP-LLVKDONJSA-N 0 1 291.417 -0.781 10 0 CBAEMN CN1CCC([NH3+])(c2noc(CCC(=O)[O-])n2)CC1 ZINC000757183604 582305295 /nfs/dbraw/zinc/30/52/95/582305295.db2.gz QAMZVCRVLAXERS-UHFFFAOYSA-N 0 1 254.290 -0.034 10 0 CBAEMN CCCS(=O)(=O)N1CCC[C@@](O)(c2c[nH]nn2)C1 ZINC000793882035 582399099 /nfs/dbraw/zinc/39/90/99/582399099.db2.gz OKSIVEXIMRXNKC-JTQLQIEISA-N 0 1 274.346 -0.172 10 0 CBAEMN O=C([O-])Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000048822556 656017654 /nfs/dbraw/zinc/01/76/54/656017654.db2.gz NGUBEMXCLZWCEK-UHFFFAOYSA-N 0 1 284.337 -0.092 10 0 CBAEMN CCn1c(=O)[nH]nc1[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000067690694 656037186 /nfs/dbraw/zinc/03/71/86/656037186.db2.gz YLYIMKODWWKIIN-MRVPVSSYSA-N 0 1 254.290 -0.145 10 0 CBAEMN Nc1nc2c(s1)CN(C(=O)[C@H]1CNCCO1)CC2 ZINC000072152879 656042164 /nfs/dbraw/zinc/04/21/64/656042164.db2.gz UNMLHAXFDDRWFT-MRVPVSSYSA-N 0 1 268.342 -0.402 10 0 CBAEMN CCc1nsc(N(C)CC(=O)N2CCNCC2)n1 ZINC000087642410 656053208 /nfs/dbraw/zinc/05/32/08/656053208.db2.gz OMVFYLBEOGINJN-UHFFFAOYSA-N 0 1 269.374 -0.032 10 0 CBAEMN COC(=O)[C@H]1CN(CC(=O)N2CCNC2=O)C[C@H]1C ZINC000094996693 656061932 /nfs/dbraw/zinc/06/19/32/656061932.db2.gz NIZSVYASQRQZES-BDAKNGLRSA-N 0 1 269.301 -0.721 10 0 CBAEMN COCCN1CCN(CN2CC(=O)N(C)C2=O)C[C@H]1C ZINC000182281047 656092653 /nfs/dbraw/zinc/09/26/53/656092653.db2.gz PUBFZZIUWUHJLS-LLVKDONJSA-N 0 1 284.360 -0.510 10 0 CBAEMN COCCN1CCN(CN2C[C@H](OC)CC2=O)C[C@H]1C ZINC000189136423 656097747 /nfs/dbraw/zinc/09/77/47/656097747.db2.gz CLQZAUWMIAUDAJ-CHWSQXEVSA-N 0 1 285.388 -0.156 10 0 CBAEMN CNC(=O)NC(=O)CN1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000227748519 656108877 /nfs/dbraw/zinc/10/88/77/656108877.db2.gz XYMMQXSQMNJLTB-JGVFFNPUSA-N 0 1 257.290 -0.817 10 0 CBAEMN CC[N@H+]1CCC[C@H](NC(=O)N2CCOC[C@H]2C(=O)[O-])C1 ZINC000250244447 656121848 /nfs/dbraw/zinc/12/18/48/656121848.db2.gz HUMOWZXHOQANPL-QWRGUYRKSA-N 0 1 285.344 -0.034 10 0 CBAEMN CC[N@H+]1CCC[C@@H](NC(=O)N2CCOC[C@H]2C(=O)[O-])C1 ZINC000250244442 656122084 /nfs/dbraw/zinc/12/20/84/656122084.db2.gz HUMOWZXHOQANPL-MNOVXSKESA-N 0 1 285.344 -0.034 10 0 CBAEMN C[NH2+][C@H](C)C[N-]S(=O)(=O)c1ccc(C(=O)OC)o1 ZINC000261712418 656125932 /nfs/dbraw/zinc/12/59/32/656125932.db2.gz KBZMYDZPHLJWGS-SSDOTTSWSA-N 0 1 276.314 -0.048 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@@H](O)c1ccc(F)cc1 ZINC000262231771 656130279 /nfs/dbraw/zinc/13/02/79/656130279.db2.gz GWPNATGHLHYUCS-WDEREUQCSA-N 0 1 256.277 -0.051 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@@H](O)c1cc(OC)ccc1OC ZINC000262284348 656130594 /nfs/dbraw/zinc/13/05/94/656130594.db2.gz MCROPVCGWMPYCM-VXGBXAGGSA-N 0 1 298.339 -0.173 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@@H](O)c1cc(OC)cc(OC)c1 ZINC000262289910 656131020 /nfs/dbraw/zinc/13/10/20/656131020.db2.gz MWTDEYZOPIKJRD-QWHCGFSZSA-N 0 1 298.339 -0.173 10 0 CBAEMN COC[C@H](N)C(=O)N1C[C@@H](C(N)=O)Cc2ccccc21 ZINC000262591901 656132803 /nfs/dbraw/zinc/13/28/03/656132803.db2.gz WIVXHSNHZJMEKI-QWRGUYRKSA-N 0 1 277.324 -0.349 10 0 CBAEMN COC(=O)/C(C)=C\CN1CCC[C@@](O)(C(N)=O)C1 ZINC000310938003 656145092 /nfs/dbraw/zinc/14/50/92/656145092.db2.gz VJCVQSHSGHXGHJ-REPPVQDKSA-N 0 1 256.302 -0.582 10 0 CBAEMN O=S1(=O)C[C@@H](O)[C@H](N[C@H]2CO[C@@H](C3CC3)C2)C1 ZINC000700616635 656176602 /nfs/dbraw/zinc/17/66/02/656176602.db2.gz SJBYTYBXGIFDSK-GWOFURMSSA-N 0 1 261.343 -0.699 10 0 CBAEMN CS[C@@H]1CC[C@H]1N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000700731705 656177248 /nfs/dbraw/zinc/17/72/48/656177248.db2.gz NJNFTMBPXKSIBK-FNCVBFRFSA-N 0 1 251.373 -0.372 10 0 CBAEMN COC[C@@]1(C(=O)NCCn2cc(C)cn2)CNCCO1 ZINC000710714043 656199873 /nfs/dbraw/zinc/19/98/73/656199873.db2.gz ZOJNZFYVJZUYMV-CYBMUJFWSA-N 0 1 282.344 -0.687 10 0 CBAEMN C[C@@]1(C(=O)NC[C@H](O)C(F)(F)F)CNCCO1 ZINC000710772264 656201620 /nfs/dbraw/zinc/20/16/20/656201620.db2.gz ZIRXUXPYINLTMQ-XPUUQOCRSA-N 0 1 256.224 -0.596 10 0 CBAEMN COC[C@]1(C(=O)N[C@H](C)[C@@H]2CCCO2)CNCCO1 ZINC000710791489 656202451 /nfs/dbraw/zinc/20/24/51/656202451.db2.gz XUTJZCLMPALRPM-MDZLAQPJSA-N 0 1 272.345 -0.325 10 0 CBAEMN COC[C@]1(C(=O)N2C[C@@H](C)O[C@H](C)C2)CNCCO1 ZINC000710791596 656202694 /nfs/dbraw/zinc/20/26/94/656202694.db2.gz YBZINIIOUYYEMC-WZRBSPASSA-N 0 1 272.345 -0.373 10 0 CBAEMN C[C@@H](C(N)=O)N(C)S(=O)(=O)c1ccccc1O ZINC000711092783 656206260 /nfs/dbraw/zinc/20/62/60/656206260.db2.gz BOGJZAUVYGKLCI-ZETCQYMHSA-N 0 1 258.299 -0.114 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)CCC(N)=O)C[C@H]1C ZINC000906816649 656402493 /nfs/dbraw/zinc/40/24/93/656402493.db2.gz UVMVCRZNAOWTAK-ZJUUUORDSA-N 0 1 257.334 -0.835 10 0 CBAEMN C=CC(=O)N(CC)CC(=O)N1CCOC[C@H]1c1nnc[nH]1 ZINC000908087294 656640081 /nfs/dbraw/zinc/64/00/81/656640081.db2.gz PAJPCNTXFUMTSH-JTQLQIEISA-N 0 1 293.327 -0.261 10 0 CBAEMN CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(C[C@H](O)[C@H](C)O)C1 ZINC000930398624 659277496 /nfs/dbraw/zinc/27/74/96/659277496.db2.gz XYDLVMQJDFFOHW-CYDGBPFRSA-N 0 1 286.372 -0.560 10 0 CBAEMN CC(C)CCO[C@@H]1CCN(C(=O)CNC(=O)CN)C1 ZINC000124910463 187160770 /nfs/dbraw/zinc/16/07/70/187160770.db2.gz GEUARKAKLCQVFO-LLVKDONJSA-N 0 1 271.361 -0.275 10 0 CBAEMN CC(C)[C@@H]1OCC[C@H]1CNC(=O)CNC(=O)CN ZINC000125139280 187171716 /nfs/dbraw/zinc/17/17/16/187171716.db2.gz JYUODUUJHHFYCP-CABZTGNLSA-N 0 1 257.334 -0.761 10 0 CBAEMN C[C@@H]1CC[C@H](C(=O)NCCN2CCN(C)CC2)O1 ZINC000125261212 187177414 /nfs/dbraw/zinc/17/74/14/187177414.db2.gz PBJWAWNNCLVNNB-VXGBXAGGSA-N 0 1 255.362 -0.083 10 0 CBAEMN O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000050027126 571766110 /nfs/dbraw/zinc/76/61/10/571766110.db2.gz BEPSGCXDIVACBU-DTWKUNHWSA-N 0 1 252.274 -0.726 10 0 endogenous,in-man CBAEMN COC[C@H](N)C(=O)NC[C@@H]1COc2ccccc2O1 ZINC000083483658 178511563 /nfs/dbraw/zinc/51/15/63/178511563.db2.gz XFIZWJDZZWEELN-ZJUUUORDSA-N 0 1 266.297 -0.084 10 0 CBAEMN CN1CCO[C@@H](CNC(=O)c2cnccc2N)C1 ZINC000128108662 187351551 /nfs/dbraw/zinc/35/15/51/187351551.db2.gz ZRMFRVGWOXTHNN-VIFPVBQESA-N 0 1 250.302 -0.276 10 0 CBAEMN COc1cc(N(C)CC(=O)N2CCNCC2)ncn1 ZINC000090783585 180039354 /nfs/dbraw/zinc/03/93/54/180039354.db2.gz KCQVYRYWXRFRSO-UHFFFAOYSA-N 0 1 265.317 -0.647 10 0 CBAEMN COCCN1CCN(Cc2nc(N)nc(N)n2)C[C@H]1C ZINC000105832563 186075086 /nfs/dbraw/zinc/07/50/86/186075086.db2.gz LQDDOOVQMRFGMI-SECBINFHSA-N 0 1 281.364 -0.812 10 0 CBAEMN CC[C@H](O)CN1CCN(c2cncc(OCCO)n2)CC1 ZINC000132814074 282714758 /nfs/dbraw/zinc/71/47/58/282714758.db2.gz SCJONJZOEDPQKS-LBPRGKRZSA-N 0 1 296.371 -0.259 10 0 CBAEMN COc1ccnc(NCC(=O)N2CCNCC2)n1 ZINC000037716337 351402156 /nfs/dbraw/zinc/40/21/56/351402156.db2.gz NCUGAKFMNKFXCT-UHFFFAOYSA-N 0 1 251.290 -0.671 10 0 CBAEMN CCCN(CC(=O)NC)C[C@H](O)CN1CCCC1=O ZINC000111684771 351804523 /nfs/dbraw/zinc/80/45/23/351804523.db2.gz IGOQWEBLPNZVKM-NSHDSACASA-N 0 1 271.361 -0.572 10 0 CBAEMN COCCN1CCN(Cc2nncn2C)C[C@H]1C ZINC000105834271 351791849 /nfs/dbraw/zinc/79/18/49/351791849.db2.gz LXQITFAAWDYQLY-LLVKDONJSA-N 0 1 253.350 -0.032 10 0 CBAEMN C[C@@H](O)C1CCN(CC(=O)N2CCN(C)CC2)CC1 ZINC000093173411 351758736 /nfs/dbraw/zinc/75/87/36/351758736.db2.gz BSFCZZWRVIDBQF-GFCCVEGCSA-N 0 1 269.389 -0.147 10 0 CBAEMN Cn1cc([C@@H]2CCN(CCNS(C)(=O)=O)C2)cn1 ZINC000116311613 351821538 /nfs/dbraw/zinc/82/15/38/351821538.db2.gz KSASSVUMHXFMRX-SNVBAGLBSA-N 0 1 272.374 -0.241 10 0 CBAEMN C[C@@H]1CC[C@H](C(=O)N2CCN(C(=O)CN(C)C)CC2)O1 ZINC000130331480 351879256 /nfs/dbraw/zinc/87/92/56/351879256.db2.gz ZAYUMOHLJORLDG-VXGBXAGGSA-N 0 1 283.372 -0.214 10 0 CBAEMN N[C@H](C(=O)N1CCO[C@H](CO)C1)c1ccccc1 ZINC000129463803 351870649 /nfs/dbraw/zinc/87/06/49/351870649.db2.gz RBZZLPQAQWMTAL-RYUDHWBXSA-N 0 1 250.298 -0.094 10 0 CBAEMN N[C@H](C(=O)N1CCO[C@@H](CO)C1)c1ccccc1 ZINC000129463979 351870915 /nfs/dbraw/zinc/87/09/15/351870915.db2.gz RBZZLPQAQWMTAL-NEPJUHHUSA-N 0 1 250.298 -0.094 10 0 CBAEMN Cc1cc(CC(=O)NC[C@H]2CN(C)CCO2)[nH]n1 ZINC000130289070 351877636 /nfs/dbraw/zinc/87/76/36/351877636.db2.gz HRUXEEJCVPXFNJ-NSHDSACASA-N 0 1 252.318 -0.293 10 0 CBAEMN CC(C)[C@H]1CN(C)CCN1C(=O)[C@@H](C)NC(N)=O ZINC000151246053 351934658 /nfs/dbraw/zinc/93/46/58/351934658.db2.gz HUNATKAHGRLCQO-NXEZZACHSA-N 0 1 256.350 -0.158 10 0 CBAEMN CC(C)(C)N(CC(N)=O)C[C@H](O)CN1CCCC1=O ZINC000131309033 351885549 /nfs/dbraw/zinc/88/55/49/351885549.db2.gz UDLPNPDARHRGDH-SNVBAGLBSA-N 0 1 271.361 -0.445 10 0 CBAEMN CCn1cc(C(=O)C(=O)N2CCO[C@H](CN(C)C)C2)cn1 ZINC000135016054 351911447 /nfs/dbraw/zinc/91/14/47/351911447.db2.gz SOZMARXLMWEFPO-GFCCVEGCSA-N 0 1 294.355 -0.125 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H](C(=O)OC)c1ccccc1 ZINC000167953548 351990726 /nfs/dbraw/zinc/99/07/26/351990726.db2.gz SHHWHDBJGLTHLC-WDEREUQCSA-N 0 1 266.297 -0.009 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@H]1CCN(CC(F)(F)F)C1 ZINC000167821556 351990748 /nfs/dbraw/zinc/99/07/48/351990748.db2.gz QRASYMMHOGHGLL-RKDXNWHRSA-N 0 1 283.294 -0.040 10 0 CBAEMN C[C@@H]1CN(CC(=O)NC2CC2)C[C@@H]1N1CCOCC1 ZINC000177256831 352072873 /nfs/dbraw/zinc/07/28/73/352072873.db2.gz GZCJWKFIFJRXIB-YPMHNXCESA-N 0 1 267.373 -0.083 10 0 CBAEMN Cc1cnn(C[C@H]2CN(C(=O)CN(C)C)CCO2)c1 ZINC000171845727 352016918 /nfs/dbraw/zinc/01/69/18/352016918.db2.gz QAVAYNGZLKKGTK-GFCCVEGCSA-N 0 1 266.345 -0.019 10 0 CBAEMN C[C@@H]1CCCCN1C(=O)CN1C[C@H](O)C[C@@H]1CO ZINC000184721682 352113220 /nfs/dbraw/zinc/11/32/20/352113220.db2.gz APQRONKUQOSTOP-IJLUTSLNSA-N 0 1 256.346 -0.185 10 0 CBAEMN O=c1c2ccccc2ncn1CCN1C[C@@H](O)C[C@@H]1CO ZINC000185140425 352116269 /nfs/dbraw/zinc/11/62/69/352116269.db2.gz RYQYBFAUEZHERB-NEPJUHHUSA-N 0 1 289.335 -0.176 10 0 CBAEMN O=C1c2ccccc2C(=O)N1CCN1C[C@H](O)C[C@@H]1CO ZINC000185150661 352116488 /nfs/dbraw/zinc/11/64/88/352116488.db2.gz DKKJFADCHXOJIE-GHMZBOCLSA-N 0 1 290.319 -0.290 10 0 CBAEMN CC(=O)N1CC(C(=O)N2CCO[C@H](c3n[nH]c(C)n3)C2)C1 ZINC000188516852 352153238 /nfs/dbraw/zinc/15/32/38/352153238.db2.gz VGRSOCUWBHSSKW-NSHDSACASA-N 0 1 293.327 -0.509 10 0 CBAEMN Cn1cc(C(=O)C(=O)N2CCN3CCC[C@@H]3C2)cn1 ZINC000195188632 352222940 /nfs/dbraw/zinc/22/29/40/352222940.db2.gz ZWYUYNGJZUXJAQ-LLVKDONJSA-N 0 1 262.313 -0.091 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000227324644 352256376 /nfs/dbraw/zinc/25/63/76/352256376.db2.gz LCFZXBLVLARSTN-UTUOFQBUSA-N 0 1 250.298 -0.265 10 0 CBAEMN O=C1C[C@@H](Nc2nc[nH]c(=O)c2Br)CN1 ZINC000229237006 352266604 /nfs/dbraw/zinc/26/66/04/352266604.db2.gz WCFBIJKCQFNANG-SCSAIBSYSA-N 0 1 273.090 -0.167 10 0 CBAEMN O=C([N-]CCC[N@H+]1C[C@@H](O)C[C@@H]1CO)C(F)(F)F ZINC000248387139 352351962 /nfs/dbraw/zinc/35/19/62/352351962.db2.gz AGFULSPFOGLNFB-SFYZADRCSA-N 0 1 270.251 -0.518 10 0 CBAEMN O=C([N-]CCC[N@@H+]1C[C@@H](O)C[C@@H]1CO)C(F)(F)F ZINC000248387139 352351965 /nfs/dbraw/zinc/35/19/65/352351965.db2.gz AGFULSPFOGLNFB-SFYZADRCSA-N 0 1 270.251 -0.518 10 0 CBAEMN C[C@H](O)CN1CCN(C(=O)N[C@H]2CCOC2)C[C@@H]1C ZINC000248598927 352354304 /nfs/dbraw/zinc/35/43/04/352354304.db2.gz ISNXHYCDINHCNT-SRVKXCTJSA-N 0 1 271.361 -0.128 10 0 CBAEMN C[C@@H]1C(=O)NCCCN1C[C@@H](O)COC[C@@H]1CCCO1 ZINC000249055087 352359616 /nfs/dbraw/zinc/35/96/16/352359616.db2.gz OWSVMNGFUCLCSK-UPJWGTAASA-N 0 1 286.372 -0.247 10 0 CBAEMN C[C@@H](O)C[N@@H+]1CCN(C(=O)C2([NH3+])CCOCC2)C[C@@H]1C ZINC000261908189 352400044 /nfs/dbraw/zinc/40/00/44/352400044.db2.gz SPLCHHUZQTXNMW-NWDGAFQWSA-N 0 1 285.388 -0.592 10 0 CBAEMN C[C@@H]1C(=O)NCCCN1C[C@@H](O)COC[C@H]1CCCO1 ZINC000249055086 352359369 /nfs/dbraw/zinc/35/93/69/352359369.db2.gz OWSVMNGFUCLCSK-JHJVBQTASA-N 0 1 286.372 -0.247 10 0 CBAEMN CN1CCN(C)[C@H](CNC(=O)[C@@H]2CC(F)(F)CN2)C1 ZINC000263258834 352441174 /nfs/dbraw/zinc/44/11/74/352441174.db2.gz QSJAJJOACAKKTR-ZJUUUORDSA-N 0 1 276.331 -0.654 10 0 CBAEMN COC[C@H](N)C(=O)NCc1cccc(OCC(=O)OC)c1 ZINC000262200685 352410052 /nfs/dbraw/zinc/41/00/52/352410052.db2.gz DAAYERSNXXIMST-LBPRGKRZSA-N 0 1 296.323 -0.172 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@](C)(C(N)=O)c1ccccc1 ZINC000262196428 352410565 /nfs/dbraw/zinc/41/05/65/352410565.db2.gz MPMMBWLTQWXKSO-MFKMUULPSA-N 0 1 265.313 -0.523 10 0 CBAEMN COC[C@H](N)C(=O)NCCc1cn2c(n1)CCCC2 ZINC000262194519 352410613 /nfs/dbraw/zinc/41/06/13/352410613.db2.gz CNZYVLBHSVFPJH-NSHDSACASA-N 0 1 266.345 -0.148 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1nncn1-c1ccccc1 ZINC000262259960 352412528 /nfs/dbraw/zinc/41/25/28/352412528.db2.gz JHRMZIBQXZYBNQ-LLVKDONJSA-N 0 1 275.312 -0.143 10 0 CBAEMN CCc1nc(CN2CCN(C(=O)[C@@H](N)COC)CC2)no1 ZINC000262242625 352412586 /nfs/dbraw/zinc/41/25/86/352412586.db2.gz HXTZDGHYZVQFMV-JTQLQIEISA-N 0 1 297.359 -0.750 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@H](Cn2cccn2)C1 ZINC000262286357 352414479 /nfs/dbraw/zinc/41/44/79/352414479.db2.gz MJCCYNMYNPMZQR-WDEREUQCSA-N 0 1 268.317 -0.916 10 0 CBAEMN COC[C@H](N)C(=O)NCC1(C(=O)N(C)C)CCCC1 ZINC000262315755 352415509 /nfs/dbraw/zinc/41/55/09/352415509.db2.gz PQYCYTPOJBVHDK-JTQLQIEISA-N 0 1 271.361 -0.275 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H]1CCN(CC(F)(F)F)C1=O ZINC000262312022 352415680 /nfs/dbraw/zinc/41/56/80/352415680.db2.gz PEOVNSMVCGNYDU-RQJHMYQMSA-N 0 1 283.250 -0.761 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN([C@@H](C)CC(=O)OC)CC1 ZINC000262320886 352416398 /nfs/dbraw/zinc/41/63/98/352416398.db2.gz QITVMZLADRAMHI-QWRGUYRKSA-N 0 1 287.360 -0.944 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CCC[C@H](C(=O)N(C)C)C1 ZINC000262351236 352418080 /nfs/dbraw/zinc/41/80/80/352418080.db2.gz ULLNJXXSEGYWJH-DCAQKATOSA-N 0 1 271.361 -0.277 10 0 CBAEMN COC[C@H](N)C(=O)NCCC(=O)NCc1ccccc1 ZINC000262401999 352420380 /nfs/dbraw/zinc/42/03/80/352420380.db2.gz ZUAYFHRXKZYANU-LBPRGKRZSA-N 0 1 279.340 -0.217 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1ccc(OC)c(-n2cnnn2)c1 ZINC000262512145 352424291 /nfs/dbraw/zinc/42/42/91/352424291.db2.gz JSROFANQMQPXPH-SECBINFHSA-N 0 1 292.299 -0.417 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1ccc(CO)c(F)c1 ZINC000262587411 352427507 /nfs/dbraw/zinc/42/75/07/352427507.db2.gz VQNCWCHLWGFEKW-LLVKDONJSA-N 0 1 256.277 -0.092 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)[C@@H]2COCCO2)C1 ZINC000262685544 352430750 /nfs/dbraw/zinc/43/07/50/352430750.db2.gz CFQBKASYECIICU-ILDUYXDCSA-N 0 1 286.328 -0.545 10 0 CBAEMN CCC[C@H](C)NC(=O)[C@@H](C)N1CCC[C@](O)(C(N)=O)C1 ZINC000312752880 352775820 /nfs/dbraw/zinc/77/58/20/352775820.db2.gz ZLTSOCZSGJHZME-MISXGVKJSA-N 0 1 285.388 -0.008 10 0 CBAEMN C[C@@H]1CN(C[C@@H](O)CN2CCOCC2)C[C@@H](C)O1 ZINC000302960379 352744322 /nfs/dbraw/zinc/74/43/22/352744322.db2.gz JHMGQCAIZMYXON-UPJWGTAASA-N 0 1 258.362 -0.211 10 0 CBAEMN CCC[C@H](C)NC(=O)[C@@H](C)N1CCC[C@@](O)(C(N)=O)C1 ZINC000312752882 352776027 /nfs/dbraw/zinc/77/60/27/352776027.db2.gz ZLTSOCZSGJHZME-WDMOLILDSA-N 0 1 285.388 -0.008 10 0 CBAEMN CN(C[C@H]1CC[N@@H+](C)C1)S(=O)(=O)c1ncc[n-]1 ZINC000310305830 352759311 /nfs/dbraw/zinc/75/93/11/352759311.db2.gz VKBNTIJCCMQZPC-VIFPVBQESA-N 0 1 258.347 -0.018 10 0 CBAEMN C[C@H](NS(=O)(=O)C[C@@H]1CNCCO1)[C@@H]1CCCO1 ZINC000310910337 352763237 /nfs/dbraw/zinc/76/32/37/352763237.db2.gz DXGUYVGFIXUXBG-DCAQKATOSA-N 0 1 278.374 -0.538 10 0 CBAEMN C[C@@H](CS(C)(=O)=O)C(=O)N1CC[C@@H](N(C)C)C1 ZINC000176751088 137637027 /nfs/dbraw/zinc/63/70/27/137637027.db2.gz JVZXBVCDCGKTBM-VHSXEESVSA-N 0 1 262.375 -0.170 10 0 CBAEMN CCO[C@@H]1C[C@@](N)(C(=O)N[C@@H]2CCCNC2=O)C1(C)C ZINC000157174982 188302362 /nfs/dbraw/zinc/30/23/62/188302362.db2.gz ZOKSTGOUWRTYJJ-GPCCPHFNSA-N 0 1 283.372 -0.086 10 0 CBAEMN C[C@@H]1OCC[C@H]1NS(=O)(=O)C[C@H]1CNCCO1 ZINC000384106846 353785764 /nfs/dbraw/zinc/78/57/64/353785764.db2.gz XJAIRLLDEHKNBO-IVZWLZJFSA-N 0 1 264.347 -0.928 10 0 CBAEMN COCCN1CCC[C@H](NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000398942315 353797233 /nfs/dbraw/zinc/79/72/33/353797233.db2.gz KILWALRLNREGSZ-QWRGUYRKSA-N 0 1 269.345 -0.651 10 0 CBAEMN C[C@H]1C[C@H](O)CN(CC(=O)N2CCN(C)CC2)C1 ZINC000401852331 353803988 /nfs/dbraw/zinc/80/39/88/353803988.db2.gz VIZYITFZZJNUKU-RYUDHWBXSA-N 0 1 255.362 -0.537 10 0 CBAEMN C[C@H](C(=O)NC1CC1)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404035234 353804705 /nfs/dbraw/zinc/80/47/05/353804705.db2.gz YGHIPEJROPFBBW-ADEWGFFLSA-N 0 1 253.346 -0.284 10 0 CBAEMN CN(C(=O)CN1CC[C@@H]2OCCN[C@H]2C1)C1CC1 ZINC000404000282 353805103 /nfs/dbraw/zinc/80/51/03/353805103.db2.gz MTVQFXRYYATVLA-RYUDHWBXSA-N 0 1 253.346 -0.330 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404125840 353805335 /nfs/dbraw/zinc/80/53/35/353805335.db2.gz NBEQZFOUZBHWBY-AXFHLTTASA-N 0 1 284.360 -0.717 10 0 CBAEMN COCCCNC(=O)[C@H](C)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404074216 353806018 /nfs/dbraw/zinc/80/60/18/353806018.db2.gz QEPPJIADVXLYBX-RWMBFGLXSA-N 0 1 285.388 -0.410 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@@H]2C1)NCC(F)(F)F ZINC000404277729 353806688 /nfs/dbraw/zinc/80/66/88/353806688.db2.gz SVOHUULIRXSHSD-BDAKNGLRSA-N 0 1 281.278 -0.272 10 0 CBAEMN COC[C@@H](N)C(=O)N(CCC(=O)OC)C[C@H]1CCCO1 ZINC000566677236 354772771 /nfs/dbraw/zinc/77/27/71/354772771.db2.gz XNHKCQSPQYUBKW-GHMZBOCLSA-N 0 1 288.344 -0.469 10 0 CBAEMN CC(C)(C)OC(=O)[C@@H]1C[C@H]1C(=O)NCc1nn[nH]n1 ZINC000592763794 355170181 /nfs/dbraw/zinc/17/01/81/355170181.db2.gz ZDBMRKCBAAFODH-RNFRBKRXSA-N 0 1 267.289 -0.206 10 0 CBAEMN CCOC(=O)C[C@@H](O)CN(C)C[C@@H]1CN(C)CCO1 ZINC000599289308 355476977 /nfs/dbraw/zinc/47/69/77/355476977.db2.gz COCBACBTQJXPQA-NEPJUHHUSA-N 0 1 274.361 -0.437 10 0 CBAEMN NS(=O)(=O)N1CCN[C@@H](c2ccc(CCO)cc2)C1 ZINC000616654165 356106699 /nfs/dbraw/zinc/10/66/99/356106699.db2.gz NGAFXJCGWZNVKX-GFCCVEGCSA-N 0 1 285.369 -0.629 10 0 CBAEMN NS(=O)(=O)N1c2ccccc2NC[C@H]1c1c[nH]nn1 ZINC000616682102 356108807 /nfs/dbraw/zinc/10/88/07/356108807.db2.gz ABDODKGZOGZVBU-JTQLQIEISA-N 0 1 280.313 -0.019 10 0 CBAEMN NS(=O)(=O)N1C[C@H](c2c[nH]nn2)Nc2ccccc21 ZINC000616692172 356109213 /nfs/dbraw/zinc/10/92/13/356109213.db2.gz RDLJHGPQIGWQDE-SECBINFHSA-N 0 1 280.313 -0.019 10 0 CBAEMN CN1CCC[C@@H]1C(=O)N[C@@H]1C[C@H](O)[C@H]1n1cccn1 ZINC000616771493 356112765 /nfs/dbraw/zinc/11/27/65/356112765.db2.gz WKBWSGCIIOLTPG-WYUUTHIRSA-N 0 1 264.329 -0.232 10 0 CBAEMN NS(=O)(=O)N1CCN[C@H](c2cccc3nnccc32)C1 ZINC000616601032 356101373 /nfs/dbraw/zinc/10/13/73/356101373.db2.gz FBSLAIZMYXZLLC-LBPRGKRZSA-N 0 1 293.352 -0.220 10 0 CBAEMN NS(=O)(=O)N1CCN[C@H](c2cccc(CCO)c2)C1 ZINC000616635086 356103341 /nfs/dbraw/zinc/10/33/41/356103341.db2.gz LQLTWHSTVSAPQU-LBPRGKRZSA-N 0 1 285.369 -0.629 10 0 CBAEMN CCN1CCN(/C=c2\sc3ncnn3c2=O)CC1 ZINC000618254664 356183390 /nfs/dbraw/zinc/18/33/90/356183390.db2.gz GLPUPQRNYFLKTR-CLFYSBASSA-N 0 1 265.342 -0.755 10 0 CBAEMN CN1CCOC[C@@H]1C(=O)N1CCC[C@H](c2nc[nH]n2)C1 ZINC000329000917 202146282 /nfs/dbraw/zinc/14/62/82/202146282.db2.gz XLFHNMYFDUBFGY-WDEREUQCSA-N 0 1 279.344 -0.159 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)NC[C@@H]1CCC[C@@H]1O ZINC000631923470 356923063 /nfs/dbraw/zinc/92/30/63/356923063.db2.gz CIEBZUHXSCLXED-DCAQKATOSA-N 0 1 278.374 -0.945 10 0 CBAEMN CC[C@H](NC(C)=O)C(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000638226955 357437642 /nfs/dbraw/zinc/43/76/42/357437642.db2.gz MCMKCVSYGVYWLM-QJPTWQEYSA-N 0 1 269.345 -0.510 10 0 CBAEMN CC(=O)N[C@@H](C(=O)N1CC[C@H]2OCCN[C@@H]2C1)C(C)C ZINC000638227077 357437730 /nfs/dbraw/zinc/43/77/30/357437730.db2.gz MZJLYXMAUDXPGJ-JHJVBQTASA-N 0 1 283.372 -0.264 10 0 CBAEMN CCCN(Cc1cc[nH]n1)C[C@@H]1COC[C@@H](O)[C@H]1O ZINC000643585914 357790310 /nfs/dbraw/zinc/79/03/10/357790310.db2.gz BUSVOQDBEKQCJA-RTXFEEFZSA-N 0 1 269.345 -0.010 10 0 CBAEMN NC(=O)[C@H]1CCCCN1C(=O)C[C@H]1COCCN1 ZINC000149139163 283346471 /nfs/dbraw/zinc/34/64/71/283346471.db2.gz VXTQRCHTVBCBFJ-VHSXEESVSA-N 0 1 255.318 -0.769 10 0 CBAEMN CNC(=O)NC(=O)CN1C[C@@H](C)[C@H](N2CCOCC2)C1 ZINC000246537535 283356666 /nfs/dbraw/zinc/35/66/66/283356666.db2.gz SNTZWTBXCHZSIY-GHMZBOCLSA-N 0 1 284.360 -0.906 10 0 CBAEMN Nc1nc(NCCn2ccnn2)cc(-n2cccn2)n1 ZINC000302208766 201397846 /nfs/dbraw/zinc/39/78/46/201397846.db2.gz XXMHIBDADMIHIK-UHFFFAOYSA-N 0 1 271.288 -0.052 10 0 CBAEMN C[C@@H]1C(=O)NCCCN1CCC(=O)N1CCOCC1 ZINC000189299924 372851723 /nfs/dbraw/zinc/85/17/23/372851723.db2.gz IRHCDOGKPRQBSK-LLVKDONJSA-N 0 1 269.345 -0.554 10 0 CBAEMN CC[C@H]1CN(CC(=O)N2CCNC2=O)CCN1C[C@H](C)O ZINC000252321427 372896864 /nfs/dbraw/zinc/89/68/64/372896864.db2.gz AODWDPLDJWUDIB-RYUDHWBXSA-N 0 1 298.387 -0.685 10 0 CBAEMN CCOC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O ZINC000584658797 374376400 /nfs/dbraw/zinc/37/64/00/374376400.db2.gz QQBBTDFKOXSEIA-UHFFFAOYSA-N 0 1 252.186 -0.699 10 0 CBAEMN COC[C@@H](N)C(=O)N1CC[C@@](O)(C(F)(F)F)C1 ZINC000261548219 285225430 /nfs/dbraw/zinc/22/54/30/285225430.db2.gz JCUNHBBTWKIQPB-SVRRBLITSA-N 0 1 256.224 -0.514 10 0 CBAEMN CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]12)[C@H](C)O ZINC000005442626 170099422 /nfs/dbraw/zinc/09/94/22/170099422.db2.gz SFVVQRJOGUKCEG-GZCFXPHUSA-N 0 1 299.367 -0.327 10 0 in-vitro CBAEMN CS(=O)(=O)CC[C@H](N)C(=O)NCc1ccco1 ZINC000019479787 170809301 /nfs/dbraw/zinc/80/93/01/170809301.db2.gz FUCWAFNEZJDONI-VIFPVBQESA-N 0 1 260.315 -0.342 10 0 CBAEMN CC[C@]1(C)NC(=O)N(CC(=O)N2CCNCC2)C1=O ZINC000019512477 170820972 /nfs/dbraw/zinc/82/09/72/170820972.db2.gz QNJRNKLMLIWPTL-LBPRGKRZSA-N 0 1 268.317 -0.861 10 0 CBAEMN Cn1cc(CNCc2cccnc2)c(=O)n(C)c1=O ZINC000020141329 171027937 /nfs/dbraw/zinc/02/79/37/171027937.db2.gz CENHPJGYAGBCKJ-UHFFFAOYSA-N 0 1 260.297 -0.231 10 0 CBAEMN O=C([O-])CCS(=O)(=O)N[C@H]1C[NH+]2CCC1CC2 ZINC000020245037 171097957 /nfs/dbraw/zinc/09/79/57/171097957.db2.gz VGJZZKMFARBSMA-VIFPVBQESA-N 0 1 262.331 -0.525 10 0 CBAEMN CS(=O)(=O)CC[C@H](N)C(=O)NCc1cccnc1 ZINC000021813502 171330809 /nfs/dbraw/zinc/33/08/09/171330809.db2.gz IPAGSJDMVAMDII-JTQLQIEISA-N 0 1 271.342 -0.540 10 0 CBAEMN COCCCNC(=O)[C@H](C)NCC(=O)NC1CC1 ZINC000035207189 172051948 /nfs/dbraw/zinc/05/19/48/172051948.db2.gz GVMWOKJRMZMJSG-VIFPVBQESA-N 0 1 257.334 -0.604 10 0 CBAEMN C[C@H](NCCNS(C)(=O)=O)C(=O)NC(C)(C)C ZINC000035207947 172052733 /nfs/dbraw/zinc/05/27/33/172052733.db2.gz BXDGIDLXLBUCOS-QMMMGPOBSA-N 0 1 265.379 -0.572 10 0 CBAEMN CS(=O)(=O)NCCNc1ncnc2[nH]cnc21 ZINC000035238162 172076437 /nfs/dbraw/zinc/07/64/37/172076437.db2.gz NBCPAJXDDYWPJT-UHFFFAOYSA-N 0 1 256.291 -0.686 10 0 CBAEMN CNC(=O)C[NH2+]Cc1nc(=O)c2sccc2[n-]1 ZINC000037207080 173028701 /nfs/dbraw/zinc/02/87/01/173028701.db2.gz VFHWXWPZPYOMTJ-UHFFFAOYSA-N 0 1 252.299 -0.180 10 0 CBAEMN C[C@H](NCC(=O)N(C)C)C(=O)NCc1ccco1 ZINC000037207848 173029625 /nfs/dbraw/zinc/02/96/25/173029625.db2.gz KNBKFFQCXIXZSK-VIFPVBQESA-N 0 1 253.302 -0.038 10 0 CBAEMN COC(=O)[C@H](C)NC1CCN(CC(=O)N(C)C)CC1 ZINC000037303029 173107920 /nfs/dbraw/zinc/10/79/20/173107920.db2.gz CCQRKTUKEAADQQ-JTQLQIEISA-N 0 1 271.361 -0.310 10 0 CBAEMN COCCN1CCCN(C(=O)C2=NNC(=O)CC2)CC1 ZINC000037506043 173241618 /nfs/dbraw/zinc/24/16/18/173241618.db2.gz COVSBJUIXPKQJS-UHFFFAOYSA-N 0 1 282.344 -0.567 10 0 CBAEMN CC[N@@H+](CCC(=O)[O-])CC(=O)N1CCN(C(C)=O)CC1 ZINC000038024858 174008310 /nfs/dbraw/zinc/00/83/10/174008310.db2.gz CTWHDMMOTJGXEY-UHFFFAOYSA-N 0 1 285.344 -0.526 10 0 CBAEMN C[N@H+]1CC[C@H](C(=O)Nc2cnn(CC(=O)[O-])c2)C1 ZINC000038029617 174020500 /nfs/dbraw/zinc/02/05/00/174020500.db2.gz UZPHDXZTCXQIBX-QMMMGPOBSA-N 0 1 252.274 -0.142 10 0 CBAEMN Cc1cc(C)nc(N(C)CC(=O)N2CCNCC2)n1 ZINC000038031642 174026062 /nfs/dbraw/zinc/02/60/62/174026062.db2.gz BLJVXDPXRBPACA-UHFFFAOYSA-N 0 1 263.345 -0.039 10 0 CBAEMN C[C@H](C(=O)N1CCCC1)N(C)CC(=O)N1CCNCC1 ZINC000038031542 174026485 /nfs/dbraw/zinc/02/64/85/174026485.db2.gz VWRRVEKQNPZDGB-GFCCVEGCSA-N 0 1 282.388 -0.639 10 0 CBAEMN C[C@@H](C(N)=O)N1CCC([N@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042766 174048101 /nfs/dbraw/zinc/04/81/01/174048101.db2.gz NMTKXFCAKMDWDR-GXSJLCMTSA-N 0 1 269.345 -0.126 10 0 CBAEMN NCc1ccc(S(=O)(=O)NC[C@H]2COCCO2)s1 ZINC000038063214 174074391 /nfs/dbraw/zinc/07/43/91/174074391.db2.gz MNNWMYKRKJDQKJ-QMMMGPOBSA-N 0 1 292.382 -0.100 10 0 CBAEMN CCCN1C(=O)C[C@H](NC[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000038083830 174093579 /nfs/dbraw/zinc/09/35/79/174093579.db2.gz TWCSMMWSLPSVFA-UWVGGRQHSA-N 0 1 288.369 -0.452 10 0 CBAEMN O=C1C[C@H](NC[C@H]2CCS(=O)(=O)C2)C(=O)N1C1CC1 ZINC000038083835 174093756 /nfs/dbraw/zinc/09/37/56/174093756.db2.gz WITXEPAATAKGLJ-SCZZXKLOSA-N 0 1 286.353 -0.699 10 0 CBAEMN CS(=O)(=O)CC[C@@H](N)C(=O)NCC[C@H]1CCCO1 ZINC000038096994 174111216 /nfs/dbraw/zinc/11/12/16/174111216.db2.gz HFYBKWJSRPDHGH-NXEZZACHSA-N 0 1 278.374 -0.566 10 0 CBAEMN NC(=O)C[C@H]([NH3+])C(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000040478973 174283612 /nfs/dbraw/zinc/28/36/12/174283612.db2.gz OMXMXMOUYJDRAJ-VIFPVBQESA-N 0 1 265.269 -0.796 10 0 CBAEMN O=C(CN1CCO[C@@H]2CCC[C@@H]21)N1CCNCC1 ZINC000044420444 175173898 /nfs/dbraw/zinc/17/38/98/175173898.db2.gz QYJIUGFEJMBHEW-NWDGAFQWSA-N 0 1 253.346 -0.329 10 0 CBAEMN C[N@H+]1CCCC[C@@H]1CNS(=O)(=O)CCC(=O)[O-] ZINC000044564090 175207228 /nfs/dbraw/zinc/20/72/28/175207228.db2.gz LXIHGHRXLLCALW-SECBINFHSA-N 0 1 264.347 -0.135 10 0 CBAEMN COCCNC(=O)[C@@H](C)N(CCOC)CCC(N)=S ZINC000071226049 176089604 /nfs/dbraw/zinc/08/96/04/176089604.db2.gz CVDDQZWOJDQXMX-SNVBAGLBSA-N 0 1 291.417 -0.238 10 0 CBAEMN Cn1c(CN)nnc1SCC(=O)Nc1ncccn1 ZINC000071374022 176138934 /nfs/dbraw/zinc/13/89/34/176138934.db2.gz FUSWXZNTDQCKNB-UHFFFAOYSA-N 0 1 279.329 -0.205 10 0 CBAEMN CCn1c(CN)nnc1S[C@H](C)C(=O)NCCOC ZINC000071374690 176139873 /nfs/dbraw/zinc/13/98/73/176139873.db2.gz TVTWLLNXDDHUJA-MRVPVSSYSA-N 0 1 287.389 0.000 10 0 CBAEMN O=C(C[C@H]1COCCN1)N1CC[C@H](N2CCOCC2)C1 ZINC000130483522 544457602 /nfs/dbraw/zinc/45/76/02/544457602.db2.gz MATAKXUNSIKZCL-STQMWFEESA-N 0 1 283.372 -0.702 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1cnn(C[C@H]2CCCO2)c1 ZINC000167807791 544478750 /nfs/dbraw/zinc/47/87/50/544478750.db2.gz OHGAETUPLKIBEW-GHMZBOCLSA-N 0 1 268.317 -0.026 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)N1C[C@H](C)O[C@@H](C)C1)C(C)C ZINC000245979372 544511093 /nfs/dbraw/zinc/51/10/93/544511093.db2.gz ATNBTTASDDGHSO-GMXVVIOVSA-N 0 1 285.388 -0.018 10 0 CBAEMN O=C([C@H]1CNC(=O)C1)N1CCCN(C[C@H]2CCCO2)CC1 ZINC000110432733 419486280 /nfs/dbraw/zinc/48/62/80/419486280.db2.gz XHMUNLKXOAPGRM-CHWSQXEVSA-N 0 1 295.383 -0.164 10 0 CBAEMN CCNS(=O)(=O)N1CCN(C[C@@H](C)O)[C@H](CC)C1 ZINC000178815171 419505223 /nfs/dbraw/zinc/50/52/23/419505223.db2.gz WZAJSIRSSCEILB-GHMZBOCLSA-N 0 1 279.406 -0.382 10 0 CBAEMN O=C([C@H]1[C@@H]2COC[C@@H]21)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404239759 544587168 /nfs/dbraw/zinc/58/71/68/544587168.db2.gz WLNALPDFIMVNSC-KZZRWZIVSA-N 0 1 252.314 -0.532 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@](C)(C(F)F)C1 ZINC000663003150 419807675 /nfs/dbraw/zinc/80/76/75/419807675.db2.gz VZWIUBVOESIHDZ-XCBNKYQSSA-N 0 1 252.261 -0.157 10 0 CBAEMN COC[C@H](N)C(=O)N1CCO[C@](C)(C(F)F)C1 ZINC000663003151 419808009 /nfs/dbraw/zinc/80/80/09/419808009.db2.gz VZWIUBVOESIHDZ-XVKPBYJWSA-N 0 1 252.261 -0.157 10 0 CBAEMN CCN1CC[C@H](NS(=O)(=O)CCCC(=O)OC)C1 ZINC000359934535 419995356 /nfs/dbraw/zinc/99/53/56/419995356.db2.gz AWSMJHYOOBGIFK-JTQLQIEISA-N 0 1 278.374 -0.047 10 0 CBAEMN O=C(Nc1nnn[n-]1)[C@@H]1C[NH2+]C[C@H]1C(F)(F)F ZINC000653057939 420111336 /nfs/dbraw/zinc/11/13/36/420111336.db2.gz XAFVXDQXEAQBGS-QWWZWVQMSA-N 0 1 250.184 -0.464 10 0 CBAEMN O=C(Nc1nn[n-]n1)[C@@H]1C[NH2+]C[C@H]1C(F)(F)F ZINC000653057939 420111338 /nfs/dbraw/zinc/11/13/38/420111338.db2.gz XAFVXDQXEAQBGS-QWWZWVQMSA-N 0 1 250.184 -0.464 10 0 CBAEMN CC(C)(C)n1nnc(CN[C@H]2CCCN(CCO)C2)n1 ZINC000653549415 420150749 /nfs/dbraw/zinc/15/07/49/420150749.db2.gz RDUJTCQLLYSGBL-NSHDSACASA-N 0 1 282.392 -0.026 10 0 CBAEMN Cc1cc(NC(=O)CN2CC[C@@H]3OCCN[C@@H]3C2)on1 ZINC000404188493 420223537 /nfs/dbraw/zinc/22/35/37/420223537.db2.gz KEYRJFQBGNFGBL-MNOVXSKESA-N 0 1 280.328 -0.016 10 0 CBAEMN c1nc2ncnc(N3CC[C@H]4OCCN[C@H]4C3)c2[nH]1 ZINC000404226322 420224912 /nfs/dbraw/zinc/22/49/12/420224912.db2.gz NPDPKXQZPCBYPD-DTWKUNHWSA-N 0 1 260.301 -0.080 10 0 CBAEMN CC(C)(C)NC(=O)N1CCS(=O)(=O)[C@H](CN)C1 ZINC000675074909 544925808 /nfs/dbraw/zinc/92/58/08/544925808.db2.gz JRUZQVYTJYUGNW-MRVPVSSYSA-N 0 1 263.363 -0.448 10 0 CBAEMN CS(=O)(=O)c1cnn(-c2nccc(CN)n2)c1 ZINC000725251537 545083212 /nfs/dbraw/zinc/08/32/12/545083212.db2.gz ATRPEKGIITXKMP-UHFFFAOYSA-N 0 1 253.287 -0.476 10 0 CBAEMN CN1C2(CN(C(=O)OC(C)(C)C)C2)[C@@H](N)CS1(=O)=O ZINC000725256590 545083416 /nfs/dbraw/zinc/08/34/16/545083416.db2.gz WUYSESQLJZHLNF-QMMMGPOBSA-N 0 1 291.373 -0.422 10 0 CBAEMN C[C@H](C(=O)[O-])[C@H](C)C(=O)N1CC([NH2+]C2COC2)C1 ZINC000725262810 545083636 /nfs/dbraw/zinc/08/36/36/545083636.db2.gz UEOHOUUSSMWJTL-YUMQZZPRSA-N 0 1 256.302 -0.458 10 0 CBAEMN C[C@H](CC(=O)[O-])CC(=O)N1CC([NH2+]C2COC2)C1 ZINC000725262833 545083780 /nfs/dbraw/zinc/08/37/80/545083780.db2.gz XNGYYMBKHAODAZ-QMMMGPOBSA-N 0 1 256.302 -0.314 10 0 CBAEMN CC(C)(C)NC(=O)CN1CCC[C@](O)(C(N)=O)C1 ZINC000311233721 277166483 /nfs/dbraw/zinc/16/64/83/277166483.db2.gz XXPZVEXAGPVFKO-GFCCVEGCSA-N 0 1 257.334 -0.787 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCC[C@](O)(C(F)(F)F)C1 ZINC000262510313 277566799 /nfs/dbraw/zinc/56/67/99/277566799.db2.gz JLZMFBWZFRUJQT-VXNVDRBHSA-N 0 1 270.251 -0.124 10 0 CBAEMN CC[C@@H]1CN(C(=O)CCNC(N)=O)CCN1CCOC ZINC000117426131 280348119 /nfs/dbraw/zinc/34/81/19/280348119.db2.gz PVTBYRRJOIWYQM-LLVKDONJSA-N 0 1 286.376 -0.386 10 0 CBAEMN C[C@H]1CN(C(=O)CN(C)C)C[C@H]1N1CCOCC1 ZINC000173979994 300126956 /nfs/dbraw/zinc/12/69/56/300126956.db2.gz SAIMIIPSTNNZDE-NWDGAFQWSA-N 0 1 255.362 -0.273 10 0 CBAEMN NC(=O)[C@@H]1COCCN1C(=O)[C@H]1CCCc2[nH]ncc21 ZINC000091783582 303307032 /nfs/dbraw/zinc/30/70/32/303307032.db2.gz IQRCYAHGVUIGCW-KWQFWETISA-N 0 1 278.312 -0.458 10 0 CBAEMN CCN1C[C@H](C(=O)N2CC[C@@H]3OCCN[C@@H]3C2)CC1=O ZINC000575923974 335131718 /nfs/dbraw/zinc/13/17/18/335131718.db2.gz ZJRRVILSNTVSFV-UTUOFQBUSA-N 0 1 281.356 -0.556 10 0 CBAEMN O=C(CN1CC[C@@H]2OCCN[C@@H]2C1)NCC1CC1 ZINC000404016583 334557922 /nfs/dbraw/zinc/55/79/22/334557922.db2.gz RSIQFWAACRMWGI-NEPJUHHUSA-N 0 1 253.346 -0.425 10 0 CBAEMN CC(C)OCC[N@@H+](CC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000049260754 519765232 /nfs/dbraw/zinc/76/52/32/519765232.db2.gz AJXDCCAZRVLSRQ-JTQLQIEISA-N 0 1 279.358 -0.015 10 0 CBAEMN CC(C)OCC[N@H+](CC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000049260754 519765231 /nfs/dbraw/zinc/76/52/31/519765231.db2.gz AJXDCCAZRVLSRQ-JTQLQIEISA-N 0 1 279.358 -0.015 10 0 CBAEMN CC(C)[C@@H](CN(C)C)NS(=O)(=O)c1c[nH]nc1N ZINC000049193017 519793753 /nfs/dbraw/zinc/79/37/53/519793753.db2.gz JZCLVAAWPTZSKM-MRVPVSSYSA-N 0 1 275.378 -0.144 10 0 CBAEMN CCCN1CCN([C@H]2CS(=O)(=O)C[C@H]2N)CC1 ZINC000054492809 519860142 /nfs/dbraw/zinc/86/01/42/519860142.db2.gz VMCULHRMUMSYNV-MNOVXSKESA-N 0 1 261.391 -0.862 10 0 CBAEMN CN(C)C[C@@H]1CCCN1S(=O)(=O)c1c[nH]nc1N ZINC000061642623 521842129 /nfs/dbraw/zinc/84/21/29/521842129.db2.gz VMMXVZPUBMXGSI-QMMMGPOBSA-N 0 1 273.362 -0.293 10 0 CBAEMN CNc1cc(S(=O)(=O)NCCN(C)C)ccn1 ZINC000050638085 522573490 /nfs/dbraw/zinc/57/34/90/522573490.db2.gz COMQKRYHEWZZED-UHFFFAOYSA-N 0 1 258.347 -0.037 10 0 CBAEMN COCC[N@@H+](C)CCNC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000061399852 523594081 /nfs/dbraw/zinc/59/40/81/523594081.db2.gz XHRMQDOWCSBMCH-JTQLQIEISA-N 0 1 273.333 -0.177 10 0 CBAEMN C[C@@H](C(=O)[O-])N1CCN(C(=O)[C@@H]2CCC[NH2+]C2)CC1 ZINC000051660788 524297271 /nfs/dbraw/zinc/29/72/71/524297271.db2.gz PXRSRGZDLZJRHL-WDEREUQCSA-N 0 1 269.345 -0.397 10 0 CBAEMN C[C@H](CN1CCCC1)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000049164746 524319444 /nfs/dbraw/zinc/31/94/44/524319444.db2.gz PHVWHLOPGQWQRZ-MXWKQRLJSA-N 0 1 262.375 -0.782 10 0 CBAEMN CC(C)(C)OC(=O)NCCN1C[C@@H](O)C[C@@H]1CO ZINC000184002676 534887021 /nfs/dbraw/zinc/88/70/21/534887021.db2.gz RLILFDOUVOLFIN-ZJUUUORDSA-N 0 1 260.334 -0.061 10 0 CBAEMN Cc1nnc(CN[C@@H](C)CN2CCOCC2)n1C ZINC000049504684 526343019 /nfs/dbraw/zinc/34/30/19/526343019.db2.gz DLCKAUPDVUEWTN-JTQLQIEISA-N 0 1 253.350 -0.066 10 0 CBAEMN O=C(CN1CCC[C@H](CO)C1)NC1CCOCC1 ZINC000062769372 526755396 /nfs/dbraw/zinc/75/53/96/526755396.db2.gz FDZICVNCDDHSDA-NSHDSACASA-N 0 1 256.346 -0.014 10 0 CBAEMN Cc1nc(CN2CCC[N@@H+](CC(=O)[O-])CC2)no1 ZINC000061146502 526855869 /nfs/dbraw/zinc/85/58/69/526855869.db2.gz ZGNURGDWJYYCJN-UHFFFAOYSA-N 0 1 254.290 -0.030 10 0 CBAEMN O=C([O-])CCC1CC[NH+]([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000050926558 527575562 /nfs/dbraw/zinc/57/55/62/527575562.db2.gz POBIEHZSWUCOIC-GHMZBOCLSA-N 0 1 291.369 -0.279 10 0 CBAEMN CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000004082010 560193342 /nfs/dbraw/zinc/19/33/42/560193342.db2.gz SFVVQRJOGUKCEG-ZGFBFQLVSA-N 0 1 299.367 -0.327 10 0 biogenic,in-vitro CBAEMN CC(C)[C@](O)(C(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12)[C@@H](C)O ZINC000004098668 560195989 /nfs/dbraw/zinc/19/59/89/560195989.db2.gz OMMHYUSJYAJBDU-BPGGGUHBSA-N 0 1 299.367 -0.327 10 0 in-vitro CBAEMN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000064219326 574415373 /nfs/dbraw/zinc/41/53/73/574415373.db2.gz QNBYCZTZNOVDMI-QNSHHTMESA-N 0 1 268.317 -0.105 10 0 endogenous,in-vitro CBAEMN N[C@H](CS(=O)(=O)N1CCOCC1)c1ccncc1 ZINC000757153380 582305212 /nfs/dbraw/zinc/30/52/12/582305212.db2.gz OYCAXTHDYBINNP-LLVKDONJSA-N 0 1 271.342 -0.257 10 0 CBAEMN Cc1cn[nH]c1CN1CCN([C@@]2(C(N)=O)CCOC2)CC1 ZINC000886026687 584430632 /nfs/dbraw/zinc/43/06/32/584430632.db2.gz JADUSJWLAVNKFF-AWEZNQCLSA-N 0 1 293.371 -0.520 10 0 CBAEMN CC(C)(C)N1CC[C@@H]1C(=O)NC[C@@H](O)CN1CCOCC1 ZINC000895663000 584683869 /nfs/dbraw/zinc/68/38/69/584683869.db2.gz IEESUUJYJOTJEK-CHWSQXEVSA-N 0 1 299.415 -0.332 10 0 CBAEMN C[C@@H]1CN(C)C[C@H](C(=O)NC(C)(C)c2c[nH]nn2)O1 ZINC000898144657 584732279 /nfs/dbraw/zinc/73/22/79/584732279.db2.gz OXXSIYDSEGQGCO-RKDXNWHRSA-N 0 1 267.333 -0.125 10 0 CBAEMN CN1C[C@H](O)C[C@]1(C)C(=O)NC[C@@H](O)C(C)(C)C ZINC000901071940 584845095 /nfs/dbraw/zinc/84/50/95/584845095.db2.gz KVZGXVZSZWREQP-GIPNMCIBSA-N 0 1 258.362 -0.035 10 0 CBAEMN C[NH+](C)[C@@H](CNC(=O)[C@@H]([NH3+])CC(N)=O)c1cccs1 ZINC000040827294 656005222 /nfs/dbraw/zinc/00/52/22/656005222.db2.gz XWJMWLCWRDYKPK-IUCAKERBSA-N 0 1 284.385 -0.330 10 0 CBAEMN O=C(N1CCOCC1)N1CCC(c2nn[nH]n2)CC1 ZINC000095126817 656063085 /nfs/dbraw/zinc/06/30/85/656063085.db2.gz LMVJUYAXVZEJAE-UHFFFAOYSA-N 0 1 266.305 -0.169 10 0 CBAEMN COCCN1CCN(C(=O)c2[nH]nnc2C)C[C@H]1C ZINC000194145802 656103067 /nfs/dbraw/zinc/10/30/67/656103067.db2.gz WTNCTLCYJBANGX-SECBINFHSA-N 0 1 267.333 -0.094 10 0 CBAEMN COC(=O)[C@@H]1CN(CC(=O)N2CCNC2=O)C[C@@H]1C ZINC000227752287 656108905 /nfs/dbraw/zinc/10/89/05/656108905.db2.gz NIZSVYASQRQZES-DTWKUNHWSA-N 0 1 269.301 -0.721 10 0 CBAEMN COC(=O)[C@@H]1CN([C@@H](C)C(=O)NC(N)=O)C[C@@H]1C ZINC000227750427 656108916 /nfs/dbraw/zinc/10/89/16/656108916.db2.gz LYJOVXDEYNNBQU-BIIVOSGPSA-N 0 1 257.290 -0.689 10 0 CBAEMN COC(=O)[C@@H]1CN(CC(=O)N2CCO[C@@H](C)C2)C[C@@H]1C ZINC000227750003 656108978 /nfs/dbraw/zinc/10/89/78/656108978.db2.gz NTYHYFXDJCGJLU-SDDRHHMPSA-N 0 1 284.356 -0.025 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@H](O)c1cc(OC)ccc1OC ZINC000262284337 656131052 /nfs/dbraw/zinc/13/10/52/656131052.db2.gz MCROPVCGWMPYCM-NEPJUHHUSA-N 0 1 298.339 -0.173 10 0 CBAEMN CCN(C)S(=O)(=O)NC1CC([N@@H+](CC)CC(=O)[O-])C1 ZINC000262486201 656132932 /nfs/dbraw/zinc/13/29/32/656132932.db2.gz UNULRSRNIPXPKL-UHFFFAOYSA-N 0 1 293.389 -0.290 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H](CC(N)=O)C1CCCCC1 ZINC000262492004 656133178 /nfs/dbraw/zinc/13/31/78/656133178.db2.gz HUNWBVOULKDYRW-GHMZBOCLSA-N 0 1 271.361 -0.099 10 0 CBAEMN CC[C@H](C)[C@@H](CN[C@@H]1CS(=O)(=O)C[C@H]1O)OC ZINC000700606483 656176710 /nfs/dbraw/zinc/17/67/10/656176710.db2.gz KTMTZYKKCHPNMV-LNFKQOIKSA-N 0 1 265.375 -0.205 10 0 CBAEMN O=S1(=O)C[C@@H](O)[C@H](N[C@H]2CO[C@H](C3CC3)C2)C1 ZINC000700616633 656176816 /nfs/dbraw/zinc/17/68/16/656176816.db2.gz SJBYTYBXGIFDSK-DBIOUOCHSA-N 0 1 261.343 -0.699 10 0 CBAEMN Cc1cc(OCC(=O)N2CC[C@H]3OCCN[C@H]3C2)no1 ZINC000701390026 656179078 /nfs/dbraw/zinc/17/90/78/656179078.db2.gz HMMNMSAVCNDJEV-WDEREUQCSA-N 0 1 281.312 -0.049 10 0 CBAEMN COC[C@]1(C(=O)N[C@@H]2CCO[C@@H]2C)CNCCO1 ZINC000710704858 656200036 /nfs/dbraw/zinc/20/00/36/656200036.db2.gz XAFBWDXBSNOSQG-FOGDFJRCSA-N 0 1 258.318 -0.715 10 0 CBAEMN COC[C@]1(C(=O)NC[C@H]2CCC[C@@H]2O)CNCCO1 ZINC000710787223 656201449 /nfs/dbraw/zinc/20/14/49/656201449.db2.gz DZLDJJFUWULUOW-MDZLAQPJSA-N 0 1 272.345 -0.731 10 0 CBAEMN COC[C@]1(C(=O)N[C@@H](C)[C@@H]2CCCO2)CNCCO1 ZINC000710791478 656202738 /nfs/dbraw/zinc/20/27/38/656202738.db2.gz XUTJZCLMPALRPM-GVXVVHGQSA-N 0 1 272.345 -0.325 10 0 CBAEMN COCC1CC(NS(=O)(=O)C[C@@H]2CNCCO2)C1 ZINC000713972550 656214692 /nfs/dbraw/zinc/21/46/92/656214692.db2.gz KPGYVQFSYQNPQM-ILDUYXDCSA-N 0 1 278.374 -0.681 10 0 CBAEMN CN(C)[C@@H]1CCN(C(=O)NC[C@@H]2CCCS2(=O)=O)C1 ZINC000124479202 282196838 /nfs/dbraw/zinc/19/68/38/282196838.db2.gz QVOJDROFQABDCS-MNOVXSKESA-N 0 1 289.401 -0.091 10 0 CBAEMN CSCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027709 571769042 /nfs/dbraw/zinc/76/90/42/571769042.db2.gz MWAYJIAKVUBKKP-BDAKNGLRSA-N 0 1 286.357 -0.398 10 0 endogenous,in-man CBAEMN CC(C)[C@@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027793 571769082 /nfs/dbraw/zinc/76/90/82/571769082.db2.gz BNQVUHQWZGTIBX-RKDXNWHRSA-N 0 1 254.290 -0.495 10 0 endogenous,in-man CBAEMN Cc1nn[nH]c1C(=O)N1CCC2(C[NH2+][C@H](C(=O)[O-])C2)CC1 ZINC000091452543 180159620 /nfs/dbraw/zinc/15/96/20/180159620.db2.gz NJYDEARRJLQPDM-VIFPVBQESA-N 0 1 293.327 -0.218 10 0 CBAEMN CCc1cc(C(=O)N2CCOC[C@@H]2C(N)=O)n[nH]1 ZINC000091781999 180253811 /nfs/dbraw/zinc/25/38/11/180253811.db2.gz YDIFCZJXCAUUBU-SECBINFHSA-N 0 1 252.274 -0.702 10 0 CBAEMN CC[C@H]1CN(Cc2nc(N)nc(N)n2)CCN1CCOC ZINC000105836332 186076522 /nfs/dbraw/zinc/07/65/22/186076522.db2.gz XEZWQUJAKHIVKP-JTQLQIEISA-N 0 1 295.391 -0.421 10 0 CBAEMN CS(=O)(=O)NCCN[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000092191908 180340292 /nfs/dbraw/zinc/34/02/92/180340292.db2.gz QCENZHOMSMOXQQ-NXEZZACHSA-N 0 1 298.430 -0.519 10 0 CBAEMN Cn1cc(N2CC[C@@H](NC[C@H]3CN(C)CCO3)C2=O)cn1 ZINC000111229667 186371899 /nfs/dbraw/zinc/37/18/99/186371899.db2.gz ZKHRTNCBVYIMGR-QWHCGFSZSA-N 0 1 293.371 -0.554 10 0 CBAEMN C[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)N1CCOCC1 ZINC000034936774 351386097 /nfs/dbraw/zinc/38/60/97/351386097.db2.gz OKUDBYJJPQNMKF-NXEZZACHSA-N 0 1 276.358 -0.990 10 0 CBAEMN CN1CCN(CCOC(=O)c2cc[n+]([O-])cc2)CC1 ZINC000022861814 351356874 /nfs/dbraw/zinc/35/68/74/351356874.db2.gz MRQFSISBJWXWSW-UHFFFAOYSA-N 0 1 265.313 -0.276 10 0 CBAEMN Nc1ncn(CC(=O)N2CCN3CCCC[C@@H]3C2)n1 ZINC000040326594 351413922 /nfs/dbraw/zinc/41/39/22/351413922.db2.gz QDBASPCORIUVMH-SNVBAGLBSA-N 0 1 264.333 -0.443 10 0 CBAEMN CN1C[C@H](NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1CO ZINC000067561525 351607800 /nfs/dbraw/zinc/60/78/00/351607800.db2.gz DQTHEHNITICCKK-ZJUUUORDSA-N 0 1 290.323 -0.349 10 0 CBAEMN C[C@@H]1CN(C[C@H](O)CN2CCOCC2)C[C@@H](C)O1 ZINC000072751411 351649601 /nfs/dbraw/zinc/64/96/01/351649601.db2.gz JHMGQCAIZMYXON-JHJVBQTASA-N 0 1 258.362 -0.211 10 0 CBAEMN CCCN(CC(=O)N(C)C)C[C@@H](O)CN1CCCC1=O ZINC000111684801 351805229 /nfs/dbraw/zinc/80/52/29/351805229.db2.gz NBDLMELAPAHYBD-GFCCVEGCSA-N 0 1 285.388 -0.230 10 0 CBAEMN O=C([C@@H]1CNC(=O)C1)N1CCC(CN2CCOCC2)CC1 ZINC000110360381 351799730 /nfs/dbraw/zinc/79/97/30/351799730.db2.gz FNLLQNKTTDLWHF-ZDUSSCGKSA-N 0 1 295.383 -0.307 10 0 CBAEMN C[C@@H](NC(=O)c1ncn[nH]1)c1ccc(S(N)(=O)=O)cc1 ZINC000095041040 351766964 /nfs/dbraw/zinc/76/69/64/351766964.db2.gz MBHTWTDHYGJYJD-SSDOTTSWSA-N 0 1 295.324 -0.057 10 0 CBAEMN C[C@@H](NC(=O)c1nc[nH]n1)c1ccc(S(N)(=O)=O)cc1 ZINC000095041040 351766965 /nfs/dbraw/zinc/76/69/65/351766965.db2.gz MBHTWTDHYGJYJD-SSDOTTSWSA-N 0 1 295.324 -0.057 10 0 CBAEMN O=S(=O)([N-]C[C@H]1CCCC[NH2+]1)c1ncccn1 ZINC000095073320 351767565 /nfs/dbraw/zinc/76/75/65/351767565.db2.gz BYFQTJIYMNDLNY-SECBINFHSA-N 0 1 256.331 -0.103 10 0 CBAEMN Cc1[nH]ncc1CCCNC(=O)[C@H]1CNC(=O)C1 ZINC000112478858 351809151 /nfs/dbraw/zinc/80/91/51/351809151.db2.gz ZGGLEFCVTDCCEO-SNVBAGLBSA-N 0 1 250.302 -0.097 10 0 CBAEMN Cc1cc(CC(=O)NC[C@@H]2CN(C)CCO2)[nH]n1 ZINC000130288829 351878163 /nfs/dbraw/zinc/87/81/63/351878163.db2.gz HRUXEEJCVPXFNJ-LLVKDONJSA-N 0 1 252.318 -0.293 10 0 CBAEMN C[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)CN(C)C)CC2)O1 ZINC000130332092 351878567 /nfs/dbraw/zinc/87/85/67/351878567.db2.gz ZAYUMOHLJORLDG-RYUDHWBXSA-N 0 1 283.372 -0.214 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1ccc(-n2cnnn2)c(C)c1 ZINC000159249194 351962328 /nfs/dbraw/zinc/96/23/28/351962328.db2.gz ACXPNSSGXMVJLH-SNVBAGLBSA-N 0 1 276.300 -0.117 10 0 CBAEMN NNc1nc[nH]c(=O)c1I ZINC000165663008 351985632 /nfs/dbraw/zinc/98/56/32/351985632.db2.gz KBUAIZIVHRLQSJ-UHFFFAOYSA-N 0 1 252.015 -0.340 10 0 CBAEMN [NH3+]CCc1nc[n-]c(=O)c1I ZINC000166954216 351988250 /nfs/dbraw/zinc/98/82/50/351988250.db2.gz WWDDLRSMDAZGEC-UHFFFAOYSA-N 0 1 265.054 -0.124 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@H]1COc2ccccc2O1 ZINC000167920790 351990977 /nfs/dbraw/zinc/99/09/77/351990977.db2.gz XFIZWJDZZWEELN-VHSXEESVSA-N 0 1 266.297 -0.084 10 0 CBAEMN CC[C@@H]1CN(C(=O)[C@@H]2CSCN2)CCN1C[C@@H](C)O ZINC000168014156 351992113 /nfs/dbraw/zinc/99/21/13/351992113.db2.gz QCZJSUJNICKFRI-UTUOFQBUSA-N 0 1 287.429 -0.048 10 0 CBAEMN CCNC(=O)CN1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000175589643 352058027 /nfs/dbraw/zinc/05/80/27/352058027.db2.gz ZRRWVLPVVMKEQT-NWDGAFQWSA-N 0 1 255.362 -0.225 10 0 CBAEMN C[C@@H](CS(C)(=O)=O)C(=O)N1CC[C@H](N(C)C)C1 ZINC000176751063 352067463 /nfs/dbraw/zinc/06/74/63/352067463.db2.gz JVZXBVCDCGKTBM-UWVGGRQHSA-N 0 1 262.375 -0.170 10 0 CBAEMN CCNC(=O)NC(=O)CN1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000177242779 352072532 /nfs/dbraw/zinc/07/25/32/352072532.db2.gz CKHGXHQOTXKXDQ-NWDGAFQWSA-N 0 1 298.387 -0.515 10 0 CBAEMN Cc1nc([C@H]2CN([C@@H](C)C(=O)N(C)C)CCO2)n[nH]1 ZINC000173357278 352036905 /nfs/dbraw/zinc/03/69/05/352036905.db2.gz ASWOWFMZVCHZHO-WCBMZHEXSA-N 0 1 267.333 -0.037 10 0 CBAEMN CCc1nc([C@@H]2CN(C(=O)COC)CCO2)n[nH]1 ZINC000173567168 352039455 /nfs/dbraw/zinc/03/94/55/352039455.db2.gz SPMAQMOTGYYWSD-QMMMGPOBSA-N 0 1 254.290 -0.087 10 0 CBAEMN CCNS(=O)(=O)N1CCO[C@@H](c2n[nH]c(CC)n2)C1 ZINC000173737251 352040726 /nfs/dbraw/zinc/04/07/26/352040726.db2.gz JVFUXPNDBQFNGP-MRVPVSSYSA-N 0 1 289.361 -0.405 10 0 CBAEMN CCc1nc([C@H]2CN(S(C)(=O)=O)CCO2)n[nH]1 ZINC000173738440 352040778 /nfs/dbraw/zinc/04/07/78/352040778.db2.gz ZGPIRNJBKWPJSU-SSDOTTSWSA-N 0 1 260.319 -0.300 10 0 CBAEMN CCNS(=O)(=O)N1CCO[C@H](c2n[nH]c(CC)n2)C1 ZINC000173737237 352040848 /nfs/dbraw/zinc/04/08/48/352040848.db2.gz JVFUXPNDBQFNGP-QMMMGPOBSA-N 0 1 289.361 -0.405 10 0 CBAEMN CCNC(=O)NC(=O)[C@H](C)N1CC[C@@H](CCO)C1 ZINC000227571063 352257846 /nfs/dbraw/zinc/25/78/46/352257846.db2.gz XWIUPHKZNZYKJQ-UWVGGRQHSA-N 0 1 257.334 -0.075 10 0 CBAEMN Cn1nnc(Br)c1[C@H](O)c1nnc[nH]1 ZINC000236141565 352288558 /nfs/dbraw/zinc/28/85/58/352288558.db2.gz RYXGHWRQMAYLRY-BYPYZUCNSA-N 0 1 259.067 -0.223 10 0 CBAEMN C[C@@H]1C[N@H+]([C@H]2CCNC2=O)C[C@@H]1N1CCOCC1 ZINC000245685447 352323689 /nfs/dbraw/zinc/32/36/89/352323689.db2.gz MURDTKPIRQQJTB-WOPDTQHZSA-N 0 1 253.346 -0.473 10 0 CBAEMN C[C@@H]1CN([C@H]2CCNC2=O)C[C@@H]1N1CCOCC1 ZINC000245685447 352323694 /nfs/dbraw/zinc/32/36/94/352323694.db2.gz MURDTKPIRQQJTB-WOPDTQHZSA-N 0 1 253.346 -0.473 10 0 CBAEMN CN(C)[C@H]1CCN(S(=O)(=O)C[C@H]2CCOC2)C1 ZINC000246016926 352326496 /nfs/dbraw/zinc/32/64/96/352326496.db2.gz KDYVRZZIYQHIJW-QWRGUYRKSA-N 0 1 262.375 -0.011 10 0 CBAEMN C[C@H](O)CN1CCN(Cc2nncn2C)C[C@@H]1C ZINC000247041956 352342282 /nfs/dbraw/zinc/34/22/82/352342282.db2.gz DUYKFZZUCCZLOA-QWRGUYRKSA-N 0 1 253.350 -0.298 10 0 CBAEMN C[C@@H]1CN2CCC[C@H]2CN1C(=O)NCCS(C)(=O)=O ZINC000247216595 352344407 /nfs/dbraw/zinc/34/44/07/352344407.db2.gz MDTGVLSPWUYNLX-MNOVXSKESA-N 0 1 289.401 -0.091 10 0 CBAEMN CN1CCO[C@@H](CN[C@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000252549415 352378138 /nfs/dbraw/zinc/37/81/38/352378138.db2.gz NSKUMNXUPHULAX-QWRGUYRKSA-N 0 1 267.329 -0.804 10 0 CBAEMN Cc1nnc([C@H]2CN(C(=O)[C@H]3CCC[NH2+]3)CCO2)[n-]1 ZINC000261837645 352397649 /nfs/dbraw/zinc/39/76/49/352397649.db2.gz ZLNUQDIPXSFTGY-NXEZZACHSA-N 0 1 265.317 -0.235 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@H]1CCc2nc(C(C)C)nn2C1 ZINC000262230366 352411599 /nfs/dbraw/zinc/41/15/99/352411599.db2.gz GSOHFRHKQGPTMM-VHSXEESVSA-N 0 1 281.360 -0.194 10 0 CBAEMN CCCNC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)COC)C1 ZINC000262263561 352412045 /nfs/dbraw/zinc/41/20/45/352412045.db2.gz JQKFBVZPSXFPAE-MNOVXSKESA-N 0 1 271.361 -0.275 10 0 CBAEMN CCc1nc(CN2CCN(C(=O)[C@H](N)COC)CC2)no1 ZINC000262242626 352412450 /nfs/dbraw/zinc/41/24/50/352412450.db2.gz HXTZDGHYZVQFMV-SNVBAGLBSA-N 0 1 297.359 -0.750 10 0 CBAEMN COC[C@H](N)C(=O)N[C@H]1CCCN(c2cnn(C)c2)C1=O ZINC000262262497 352412633 /nfs/dbraw/zinc/41/26/33/352412633.db2.gz UPAATMLLTBXHKM-QWRGUYRKSA-N 0 1 295.343 -0.995 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C ZINC000262265315 352412997 /nfs/dbraw/zinc/41/29/97/352412997.db2.gz JUCYHWACTPODFW-STQMWFEESA-N 0 1 293.367 -0.224 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(=O)N(C)Cc1ccccc1 ZINC000262297933 352414102 /nfs/dbraw/zinc/41/41/02/352414102.db2.gz NPBYEKFGDKBMJJ-GFCCVEGCSA-N 0 1 279.340 -0.265 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(=O)N(C)C1CCCCC1 ZINC000262313697 352415083 /nfs/dbraw/zinc/41/50/83/352415083.db2.gz PKMKOMRSLBNBKO-LLVKDONJSA-N 0 1 271.361 -0.133 10 0 CBAEMN COC[C@@H](N)C(=O)NCc1ccc(-c2nn[nH]n2)cc1 ZINC000262319424 352415459 /nfs/dbraw/zinc/41/54/59/352415459.db2.gz CQDKEGQJAOVONH-SNVBAGLBSA-N 0 1 276.300 -0.543 10 0 CBAEMN COC[C@@H](N)C(=O)NCC1(C(=O)N(C)C)CCCC1 ZINC000262315757 352415480 /nfs/dbraw/zinc/41/54/80/352415480.db2.gz PQYCYTPOJBVHDK-SNVBAGLBSA-N 0 1 271.361 -0.275 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000262332258 352416252 /nfs/dbraw/zinc/41/62/52/352416252.db2.gz RTXSROBPUPSPGX-QWRGUYRKSA-N 0 1 265.313 -0.827 10 0 CBAEMN COC[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000262332253 352416488 /nfs/dbraw/zinc/41/64/88/352416488.db2.gz RTXSROBPUPSPGX-MNOVXSKESA-N 0 1 265.313 -0.827 10 0 CBAEMN COC[C@@H](N)C(=O)NCCN1c2ccccc2CC1=O ZINC000262358220 352418069 /nfs/dbraw/zinc/41/80/69/352418069.db2.gz VEXSBAAPPSQXNT-LLVKDONJSA-N 0 1 277.324 -0.334 10 0 CBAEMN COC[C@H](N)C(=O)N1CCC[C@H](c2nnc(C)[nH]2)C1 ZINC000262384423 352418885 /nfs/dbraw/zinc/41/88/85/352418885.db2.gz YGWPCIBUMICVLI-UWVGGRQHSA-N 0 1 267.333 -0.207 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000262387049 352419248 /nfs/dbraw/zinc/41/92/48/352419248.db2.gz YMVYEXZZFLBWTF-NWDGAFQWSA-N 0 1 282.344 -0.607 10 0 CBAEMN COC[C@H](N)C(=O)NCCNC(=O)c1ccc(OC)cc1 ZINC000262372275 352419502 /nfs/dbraw/zinc/41/95/02/352419502.db2.gz WWJXLJGKTZGMTN-LBPRGKRZSA-N 0 1 295.339 -0.485 10 0 CBAEMN COC[C@H](N)C(=O)N1CCN([C@H](C)c2nc(C)no2)CC1 ZINC000262391147 352419990 /nfs/dbraw/zinc/41/99/90/352419990.db2.gz YUBHLJNLPSHGDO-KOLCDFICSA-N 0 1 297.359 -0.443 10 0 CBAEMN COC[C@@H](N)C(=O)Nc1cccnc1N1CCOCC1 ZINC000262397522 352420316 /nfs/dbraw/zinc/42/03/16/352420316.db2.gz PCKMXKKUGLVRJA-SNVBAGLBSA-N 0 1 280.328 -0.170 10 0 CBAEMN COC[C@@H]([NH3+])C(=O)NC1(c2nn[n-]n2)CCCC1 ZINC000262554722 352426479 /nfs/dbraw/zinc/42/64/79/352426479.db2.gz PHMXOGJKUUTPAX-SSDOTTSWSA-N 0 1 254.294 -0.941 10 0 CBAEMN COC[C@H]([NH3+])C(=O)NC1(c2nn[n-]n2)CCCC1 ZINC000262554723 352426492 /nfs/dbraw/zinc/42/64/92/352426492.db2.gz PHMXOGJKUUTPAX-ZETCQYMHSA-N 0 1 254.294 -0.941 10 0 CBAEMN CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]CC[C@@H](C)[NH3+] ZINC000262764875 352433464 /nfs/dbraw/zinc/43/34/64/352433464.db2.gz TYHXWTQRXVLQQJ-SSDOTTSWSA-N 0 1 290.345 -0.398 10 0 CBAEMN COC[C@H](N)C(=O)NCC(C)(C)N1C[C@@H](C)O[C@@H](C)C1 ZINC000263229835 352439699 /nfs/dbraw/zinc/43/96/99/352439699.db2.gz HSUUIFYAZHVGOX-TUAOUCFPSA-N 0 1 287.404 -0.036 10 0 CBAEMN COC[C@@H](N)C(=O)NCC(C)(C)N1C[C@@H](C)O[C@@H](C)C1 ZINC000263229824 352440502 /nfs/dbraw/zinc/44/05/02/352440502.db2.gz HSUUIFYAZHVGOX-GRYCIOLGSA-N 0 1 287.404 -0.036 10 0 CBAEMN COC[C@H](N)C(=O)NCc1ccc(C(=O)OC)o1 ZINC000262024722 352404413 /nfs/dbraw/zinc/40/44/13/352404413.db2.gz JCFKOWOYCKGNFJ-QMMMGPOBSA-N 0 1 256.258 -0.344 10 0 CBAEMN O=c1[nH]c(=O)n(Cc2nn[nH]n2)cc1Br ZINC000306723400 352753274 /nfs/dbraw/zinc/75/32/74/352753274.db2.gz HDUNLTRMEQKISY-UHFFFAOYSA-N 0 1 273.050 -0.727 10 0 CBAEMN C[C@H]1CCN(CCS(=O)(=O)N(C)C)C[C@H]1O ZINC000380673946 353783279 /nfs/dbraw/zinc/78/32/79/353783279.db2.gz CJPFRTQVDYRKKB-VHSXEESVSA-N 0 1 250.364 -0.420 10 0 CBAEMN CC[C@H](C)NC(=O)CN1CC[C@@H]2OCCN[C@@H]2C1 ZINC000403981910 353804722 /nfs/dbraw/zinc/80/47/22/353804722.db2.gz GEHWGWWPGULNFP-TUAOUCFPSA-N 0 1 255.362 -0.036 10 0 CBAEMN Cc1n[nH]cc1C(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000403977753 353804816 /nfs/dbraw/zinc/80/48/16/353804816.db2.gz DVDQJDMJQWVJHM-WDEREUQCSA-N 0 1 250.302 -0.079 10 0 CBAEMN CC[C@H](C)NC(=O)CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000403981909 353804872 /nfs/dbraw/zinc/80/48/72/353804872.db2.gz GEHWGWWPGULNFP-SRVKXCTJSA-N 0 1 255.362 -0.036 10 0 CBAEMN Cc1n[nH]cc1C(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000403977748 353805008 /nfs/dbraw/zinc/80/50/08/353805008.db2.gz DVDQJDMJQWVJHM-QWRGUYRKSA-N 0 1 250.302 -0.079 10 0 CBAEMN CC(C)NS(=O)(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404181907 353805930 /nfs/dbraw/zinc/80/59/30/353805930.db2.gz IEXLSRWHJQSOJZ-ZJUUUORDSA-N 0 1 263.363 -0.708 10 0 CBAEMN NS(=O)(=O)c1cccc(NC(=O)[C@H]2C[C@H](F)CN2)c1 ZINC000569695458 354843977 /nfs/dbraw/zinc/84/39/77/354843977.db2.gz ADRRTJZOFQCUEZ-OIBJUYFYSA-N 0 1 287.316 -0.028 10 0 CBAEMN O=S(=O)(c1ccccc1)N1CCN[C@@H](c2nn[nH]n2)C1 ZINC000616655154 356106865 /nfs/dbraw/zinc/10/68/65/356106865.db2.gz VULLRDHLLQOARB-SNVBAGLBSA-N 0 1 294.340 -0.465 10 0 CBAEMN NS(=O)(=O)N1c2ccccc2NC[C@H]1c1nnc[nH]1 ZINC000616684708 356108774 /nfs/dbraw/zinc/10/87/74/356108774.db2.gz XCMONHFBVUYZLN-VIFPVBQESA-N 0 1 280.313 -0.019 10 0 CBAEMN NS(=O)(=O)N1CCc2ccccc2[C@@H]1c1nn[nH]n1 ZINC000616680694 356108823 /nfs/dbraw/zinc/10/88/23/356108823.db2.gz OVDXWJNCMVFGEN-SECBINFHSA-N 0 1 280.313 -0.649 10 0 CBAEMN NS(=O)(=O)N1c2ccccc2NC[C@@H]1c1c[nH]nn1 ZINC000616690636 356109380 /nfs/dbraw/zinc/10/93/80/356109380.db2.gz ABDODKGZOGZVBU-SNVBAGLBSA-N 0 1 280.313 -0.019 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)NC[C@H]1CCC[C@H]1O ZINC000631923472 356922459 /nfs/dbraw/zinc/92/24/59/356922459.db2.gz CIEBZUHXSCLXED-OUAUKWLOSA-N 0 1 278.374 -0.945 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)NC[C@H]1CCCC[C@@H]1O ZINC000631923533 356922518 /nfs/dbraw/zinc/92/25/18/356922518.db2.gz VLUGWTOVOIYYAY-WOPDTQHZSA-N 0 1 292.401 -0.555 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)NC[C@H]1CCCC[C@H]1O ZINC000631923530 356922663 /nfs/dbraw/zinc/92/26/63/356922663.db2.gz VLUGWTOVOIYYAY-GRYCIOLGSA-N 0 1 292.401 -0.555 10 0 CBAEMN O=S(=O)(C[C@@H]1CNCCO1)NC[C@@H]1CCCC[C@H]1O ZINC000631923531 356922837 /nfs/dbraw/zinc/92/28/37/356922837.db2.gz VLUGWTOVOIYYAY-SDDRHHMPSA-N 0 1 292.401 -0.555 10 0 CBAEMN C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1nncn1C ZINC000631963546 356935489 /nfs/dbraw/zinc/93/54/89/356935489.db2.gz FTJPCEIDTQPGBT-UWVGGRQHSA-N 0 1 285.373 -0.328 10 0 CBAEMN Cn1cnc2c1ncnc2N1CC[C@H]2OCCN[C@@H]2C1 ZINC000634809645 357138560 /nfs/dbraw/zinc/13/85/60/357138560.db2.gz XQDPPMLGLJETBR-NXEZZACHSA-N 0 1 274.328 -0.070 10 0 CBAEMN Cn1nncc1CNC[C@@H]1CN(C2CC2)CCO1 ZINC000329288648 202266993 /nfs/dbraw/zinc/26/69/93/202266993.db2.gz QAPFJUJOCWKNCX-GFCCVEGCSA-N 0 1 251.334 -0.232 10 0 CBAEMN C[C@@H](CNc1nc2[nH]ncc2c(=O)[nH]1)N1CCOCC1 ZINC000106464278 372786045 /nfs/dbraw/zinc/78/60/45/372786045.db2.gz GDAYXYKNDWDUFA-QMMMGPOBSA-N 0 1 278.316 -0.221 10 0 CBAEMN COc1c(CN(C)CC(=O)N2CCNCC2)c(C)nn1C ZINC000158490369 372815300 /nfs/dbraw/zinc/81/53/00/372815300.db2.gz JWXPQXJZNSMNIH-UHFFFAOYSA-N 0 1 295.387 -0.399 10 0 CBAEMN CC(C)NC(=O)CN1CC[C@H](N2CCOCC2)C1 ZINC000173942821 372833015 /nfs/dbraw/zinc/83/30/15/372833015.db2.gz QCZPJZHSPRIYRL-LBPRGKRZSA-N 0 1 255.362 -0.083 10 0 CBAEMN CC[C@H](O)CN1CCN(CC(=O)NC[C@H]2CCCO2)CC1 ZINC000174074205 372833690 /nfs/dbraw/zinc/83/36/90/372833690.db2.gz FYRBCCNGHNZVLS-UONOGXRCSA-N 0 1 299.415 -0.330 10 0 CBAEMN CCO[C@]1(C(=O)NCCN2CCC(O)CC2)CCOC1 ZINC000402010462 373593600 /nfs/dbraw/zinc/59/36/00/373593600.db2.gz RYQFJQWEDOFLBU-CQSZACIVSA-N 0 1 286.372 -0.245 10 0 CBAEMN O=C(CN1CC[C@@](O)(c2c[nH]nn2)C1)N1CCCCC1 ZINC000583618462 374363378 /nfs/dbraw/zinc/36/33/78/374363378.db2.gz YZXDJVGMLGVISR-ZDUSSCGKSA-N 0 1 279.344 -0.290 10 0 CBAEMN C[C@H](C(=O)N(C)C)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000247057499 289243072 /nfs/dbraw/zinc/24/30/72/289243072.db2.gz FQOXUABERQDFGS-SDDRHHMPSA-N 0 1 257.378 -0.150 10 0 CBAEMN CSCC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000004899443 170037701 /nfs/dbraw/zinc/03/77/01/170037701.db2.gz AYIZHKDZYOSOGY-IUCAKERBSA-N 0 1 286.357 -0.398 10 0 endogenous,in-man CBAEMN CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@H](C)O ZINC000005481925 170103888 /nfs/dbraw/zinc/10/38/88/170103888.db2.gz SFVVQRJOGUKCEG-MUYACECFSA-N 0 1 299.367 -0.327 10 0 in-vitro CBAEMN O=C([C@H]1CCCO1)N1CCC[C@@H]1C(=O)N1CCNCC1 ZINC000020184161 171047001 /nfs/dbraw/zinc/04/70/01/171047001.db2.gz ZUVZEXDKBHSEDY-VXGBXAGGSA-N 0 1 281.356 -0.412 10 0 CBAEMN O=C([C@@H]1CCCO1)N1CCC[C@H]1C(=O)N1CCNCC1 ZINC000020184162 171047298 /nfs/dbraw/zinc/04/72/98/171047298.db2.gz ZUVZEXDKBHSEDY-RYUDHWBXSA-N 0 1 281.356 -0.412 10 0 CBAEMN CS(=O)(=O)CC[C@H](N)C(=O)NCc1ccncc1 ZINC000021502909 171306207 /nfs/dbraw/zinc/30/62/07/171306207.db2.gz KGZNKLJUZJVHDD-JTQLQIEISA-N 0 1 271.342 -0.540 10 0 CBAEMN COc1ccc(C(=O)[C@H](C)N)cc1S(N)(=O)=O ZINC000022048535 171350485 /nfs/dbraw/zinc/35/04/85/171350485.db2.gz WPSMZEMNPMLDJY-LURJTMIESA-N 0 1 258.299 -0.128 10 0 in-vitro CBAEMN CCNC(=O)NC(=O)[C@H](C)NCC(=O)NC1CC1 ZINC000035140786 172008193 /nfs/dbraw/zinc/00/81/93/172008193.db2.gz DOQUCYGQWRPNNI-ZETCQYMHSA-N 0 1 256.306 -0.911 10 0 CBAEMN COCCCNC(=O)[C@@H](C)NCC(=O)NC1CC1 ZINC000035207190 172052293 /nfs/dbraw/zinc/05/22/93/172052293.db2.gz GVMWOKJRMZMJSG-SECBINFHSA-N 0 1 257.334 -0.604 10 0 CBAEMN CCCCCNC(=O)[C@@H](C)NCCNS(C)(=O)=O ZINC000035207959 172052984 /nfs/dbraw/zinc/05/29/84/172052984.db2.gz IHKSTCOSUOSEEZ-SNVBAGLBSA-N 0 1 279.406 -0.180 10 0 CBAEMN NC(=O)CCS(=O)(=O)CC[NH+]1CCC(C(=O)[O-])CC1 ZINC000035300061 172114224 /nfs/dbraw/zinc/11/42/24/172114224.db2.gz ZLFZOEADCBAAJU-UHFFFAOYSA-N 0 1 292.357 -0.927 10 0 CBAEMN CCN(C(=O)C[NH2+][C@H](C)C(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000035387627 172169395 /nfs/dbraw/zinc/16/93/95/172169395.db2.gz JGZQNUQPFWSKFG-BDAKNGLRSA-N 0 1 292.357 -0.915 10 0 CBAEMN C[C@H](NC(=O)C(=O)N1CCNCC1)[C@H]1CCCO1 ZINC000035735322 172387688 /nfs/dbraw/zinc/38/76/88/172387688.db2.gz PPGQHUHPIRAMRZ-VHSXEESVSA-N 0 1 255.318 -0.898 10 0 CBAEMN NCC(=O)NCC(=O)N1CCC[C@H](c2cc[nH]n2)C1 ZINC000037820188 173772131 /nfs/dbraw/zinc/77/21/31/173772131.db2.gz QVYIMAXWQJFEEF-VIFPVBQESA-N 0 1 265.317 -0.809 10 0 CBAEMN CCCNC(=O)CN(C)C(=O)C[N@@H+](CC)CCC(=O)[O-] ZINC000038024890 174008234 /nfs/dbraw/zinc/00/82/34/174008234.db2.gz XOGPREJIFDVMTF-UHFFFAOYSA-N 0 1 287.360 -0.232 10 0 CBAEMN CN(CC(=O)N1CCNCC1)C(=O)c1ccc(O)cc1O ZINC000038031225 174024213 /nfs/dbraw/zinc/02/42/13/174024213.db2.gz JKRAOKHFHMZUQH-UHFFFAOYSA-N 0 1 293.323 -0.398 10 0 CBAEMN CNC(=O)c1cc(N(C)CC(=O)N2CCNCC2)ccn1 ZINC000038031640 174025943 /nfs/dbraw/zinc/02/59/43/174025943.db2.gz SEKKXDNMXIMBHX-UHFFFAOYSA-N 0 1 291.355 -0.691 10 0 CBAEMN Nc1ncn(CC(=O)N[C@H]2CN3CCC2CC3)n1 ZINC000038038434 174039273 /nfs/dbraw/zinc/03/92/73/174039273.db2.gz CLQBXYZRBKBBNA-VIFPVBQESA-N 0 1 250.306 -0.929 10 0 CBAEMN CNC(=O)CN1CCC([N@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000038042693 174046228 /nfs/dbraw/zinc/04/62/28/174046228.db2.gz KQZSDNMZBJRUDI-NSHDSACASA-N 0 1 269.345 -0.254 10 0 CBAEMN CCS(=O)(=O)CCNCCCS(C)(=O)=O ZINC000038048034 174058727 /nfs/dbraw/zinc/05/87/27/174058727.db2.gz WHLOANVYKJISEO-UHFFFAOYSA-N 0 1 257.377 -0.555 10 0 CBAEMN COC(=O)C[C@H](NC(=O)N[C@H]1CC[N@@H+](C)C1)C(=O)[O-] ZINC000071338018 176128750 /nfs/dbraw/zinc/12/87/50/176128750.db2.gz PKSAEGJDTJNCNB-YUMQZZPRSA-N 0 1 273.289 -0.994 10 0 CBAEMN CCn1c(CN)nnc1SC[C@@H]1CNC(=O)O1 ZINC000071374673 176139530 /nfs/dbraw/zinc/13/95/30/176139530.db2.gz KNGAXOHQOODCCL-LURJTMIESA-N 0 1 257.319 -0.043 10 0 CBAEMN NCc1nnc(SCC(=O)NC(N)=O)n1C1CC1 ZINC000071375762 176140728 /nfs/dbraw/zinc/14/07/28/176140728.db2.gz WZQSLNRKTLICIW-UHFFFAOYSA-N 0 1 270.318 -0.641 10 0 CBAEMN C[N@@H+](CCNc1n[nH]c(=O)[n-]c1=O)C1CCCC1 ZINC000071377617 176143010 /nfs/dbraw/zinc/14/30/10/176143010.db2.gz HFMYYPQXDMVBIA-UHFFFAOYSA-N 0 1 253.306 -0.256 10 0 CBAEMN C[N@@H+](CCNC(=O)N[C@H](CO)C(=O)[O-])C1CCCC1 ZINC000071379640 176143377 /nfs/dbraw/zinc/14/33/77/176143377.db2.gz ITPSFERFDCIWLF-SNVBAGLBSA-N 0 1 273.333 -0.395 10 0 CBAEMN CCN(CC(=O)NC[C@@H](O)CN1CCOCC1)C1CC1 ZINC000132798300 544462260 /nfs/dbraw/zinc/46/22/60/544462260.db2.gz RURWNEVFNBPAMH-CYBMUJFWSA-N 0 1 285.388 -0.720 10 0 CBAEMN CNC(=O)[C@H](NCC(=O)N1CCOCC1)C(C)C ZINC000183675996 544484614 /nfs/dbraw/zinc/48/46/14/544484614.db2.gz AOZNWTUQCKPRPS-LLVKDONJSA-N 0 1 257.334 -0.795 10 0 CBAEMN CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](CN)C1 ZINC000218194173 544490189 /nfs/dbraw/zinc/49/01/89/544490189.db2.gz MCLKVQANFMZXJD-QMMMGPOBSA-N 0 1 264.347 -0.021 10 0 CBAEMN Cn1ncc(NC[C@@H]2COCCN2)c(Cl)c1=O ZINC000236102339 544505344 /nfs/dbraw/zinc/50/53/44/544505344.db2.gz FYFIEAPHBWJLME-SSDOTTSWSA-N 0 1 258.709 -0.166 10 0 CBAEMN CN(CC(=O)N1CCNCC1)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250446177 544513659 /nfs/dbraw/zinc/51/36/59/544513659.db2.gz USVYKXAVNFNUBC-ZSBIGDGJSA-N 0 1 265.357 -0.077 10 0 CBAEMN Cc1c(CN[C@H]2CCC(=O)N(C)C2=O)cnn1C ZINC000093650382 419473667 /nfs/dbraw/zinc/47/36/67/419473667.db2.gz RFNZFMIEAXNIIR-JTQLQIEISA-N 0 1 250.302 -0.034 10 0 CBAEMN CC(C)C[C@@H]([NH3+])C(=O)NC[C@H]1CN2CCN1CCC2 ZINC000394388622 544582233 /nfs/dbraw/zinc/58/22/33/544582233.db2.gz NCNOTEVDJZJDAN-QWHCGFSZSA-N 0 1 268.405 -0.134 10 0 CBAEMN C[C@H](O)CN1CCN(CC(=O)Nc2nncs2)C[C@H]1C ZINC000247054074 419592635 /nfs/dbraw/zinc/59/26/35/419592635.db2.gz FLZIOVATTROXIH-ZJUUUORDSA-N 0 1 299.400 -0.137 10 0 CBAEMN COC[C@H](N)C(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1 ZINC000262366760 419598594 /nfs/dbraw/zinc/59/85/94/419598594.db2.gz WFOXDQLHVYZDBB-BDAKNGLRSA-N 0 1 257.334 -0.524 10 0 CBAEMN O=C(NC[C@H]1CN2CCN1CCC2)[C@H]1CC(F)(F)CN1 ZINC000662906279 419769753 /nfs/dbraw/zinc/76/97/53/419769753.db2.gz LMQWDBUTAMONON-WDEREUQCSA-N 0 1 288.342 -0.510 10 0 CBAEMN C[C@@H](O)C1CCN(S(=O)(=O)C[C@@H]2CNCCO2)CC1 ZINC000388350670 420205833 /nfs/dbraw/zinc/20/58/33/420205833.db2.gz LUHAEAJFIOYTMP-PWSUYJOCSA-N 0 1 292.401 -0.603 10 0 CBAEMN CC(C)(C)n1nnc(CN[C@@H]2CCCN(CCO)C2)n1 ZINC000653549414 420149918 /nfs/dbraw/zinc/14/99/18/420149918.db2.gz RDUJTCQLLYSGBL-LLVKDONJSA-N 0 1 282.392 -0.026 10 0 CBAEMN C[C@@H](C(=O)NC1CCCC1)N1CCC[C@@](O)(C(N)=O)C1 ZINC000370533164 420180702 /nfs/dbraw/zinc/18/07/02/420180702.db2.gz JHWXHFCDRIRQQD-HZMBPMFUSA-N 0 1 283.372 -0.254 10 0 CBAEMN Cc1cc(N2CC[C@H]3OCCN[C@@H]3C2)n2ncnc2n1 ZINC000404192136 420223931 /nfs/dbraw/zinc/22/39/31/420223931.db2.gz LPSCIBPSOMEJAH-GHMZBOCLSA-N 0 1 274.328 0.000 10 0 CBAEMN CCOc1nccnc1NCC(=O)N1CCNCC1 ZINC000514663784 420359043 /nfs/dbraw/zinc/35/90/43/420359043.db2.gz GLGIUVJVENMBLQ-UHFFFAOYSA-N 0 1 265.317 -0.281 10 0 CBAEMN CC(C)CNC(=O)N1CCS(=O)(=O)[C@@H](CN)C1 ZINC000675075427 544924767 /nfs/dbraw/zinc/92/47/67/544924767.db2.gz OUOSWZJSYLMYOK-VIFPVBQESA-N 0 1 263.363 -0.590 10 0 CBAEMN CC(C)CNC(=O)N1CCS(=O)(=O)[C@H](CN)C1 ZINC000675075426 544925855 /nfs/dbraw/zinc/92/58/55/544925855.db2.gz OUOSWZJSYLMYOK-SECBINFHSA-N 0 1 263.363 -0.590 10 0 CBAEMN O=C([C@@H]1CNC(=O)C1)N1CCC[C@H](c2nn[nH]n2)C1 ZINC000677925937 545009098 /nfs/dbraw/zinc/00/90/98/545009098.db2.gz IRGCQCDHFNRXTI-YUMQZZPRSA-N 0 1 264.289 -0.958 10 0 CBAEMN CS(=O)(=O)c1cnn(-c2cc(C(=N)N)ncn2)c1 ZINC000725250952 545083292 /nfs/dbraw/zinc/08/32/92/545083292.db2.gz BUAQBECTXXOHMV-UHFFFAOYSA-N 0 1 266.286 -0.650 10 0 CBAEMN O=C1C[C@@H](N2CCN(CCO)CC2)C[C@H](C(F)(F)F)N1 ZINC000725263247 545083631 /nfs/dbraw/zinc/08/36/31/545083631.db2.gz ZFYHWCLAIUTKQV-VHSXEESVSA-N 0 1 295.305 -0.194 10 0 CBAEMN CNCc1cn(CCOC2CCS(=O)(=O)CC2)nn1 ZINC000725269864 545083872 /nfs/dbraw/zinc/08/38/72/545083872.db2.gz FQPLOERQGJMPCZ-UHFFFAOYSA-N 0 1 288.373 -0.409 10 0 CBAEMN CC[C@H](O)CN1CCN(CC(=O)NCC2CC2)CC1 ZINC000174087316 288110476 /nfs/dbraw/zinc/11/04/76/288110476.db2.gz FLHBUDHIZZFCGS-ZDUSSCGKSA-N 0 1 269.389 -0.099 10 0 CBAEMN C[C@@](O)(CN1CCC[C@@](O)(C(N)=O)C1)C(F)(F)F ZINC000375465158 289117990 /nfs/dbraw/zinc/11/79/90/289117990.db2.gz HCLBVUMAASPKRE-BDAKNGLRSA-N 0 1 270.251 -0.388 10 0 CBAEMN COC[C@H](N)C(=O)N1CCOC[C@@H]1c1c(C)nn(C)c1C ZINC000262318452 293117249 /nfs/dbraw/zinc/11/72/49/293117249.db2.gz QADCMOUYZPWYRG-NWDGAFQWSA-N 0 1 296.371 -0.089 10 0 CBAEMN N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccccc1 ZINC000111924043 295324085 /nfs/dbraw/zinc/32/40/85/295324085.db2.gz GVSZVWNDQYNPSN-NXEZZACHSA-N 0 1 254.311 -0.459 10 0 CBAEMN Cc1ccnc(S(=O)(=O)N2CC[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000095069193 302281417 /nfs/dbraw/zinc/28/14/17/302281417.db2.gz MNXMWYISAVIYIM-SECBINFHSA-N 0 1 285.325 -0.563 10 0 CBAEMN C[C@@H](O)CN1CCN(C(=O)CCn2ccnn2)C[C@H]1C ZINC000174317911 335152501 /nfs/dbraw/zinc/15/25/01/335152501.db2.gz JHRQWWMTWHCLSA-VXGBXAGGSA-N 0 1 281.360 -0.418 10 0 CBAEMN CC(C)(C)C(=O)NCC(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000564995282 334533293 /nfs/dbraw/zinc/53/32/93/334533293.db2.gz LCRPMIZAERFHHO-MNOVXSKESA-N 0 1 283.372 -0.262 10 0 CBAEMN C[C@H]1[C@@H](O)CCCN1CC(=O)N1CCN(C)CC1 ZINC000384862577 336132950 /nfs/dbraw/zinc/13/29/50/336132950.db2.gz DQTNHDWTEURSIK-RYUDHWBXSA-N 0 1 255.362 -0.394 10 0 CBAEMN CC(C)N(C)C(=O)CN1CCC[C@](O)(C(N)=O)C1 ZINC000386343917 336171066 /nfs/dbraw/zinc/17/10/66/336171066.db2.gz LZCYIYVWIJAANX-GFCCVEGCSA-N 0 1 257.334 -0.835 10 0 CBAEMN COCC[C@@H](N)C(=O)Nc1ccc(S(C)(=O)=O)nc1 ZINC000052791896 521828142 /nfs/dbraw/zinc/82/81/42/521828142.db2.gz LXXANZMADUWTQE-SECBINFHSA-N 0 1 287.341 -0.213 10 0 CBAEMN CC(=O)NCCC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061144992 519654701 /nfs/dbraw/zinc/65/47/01/519654701.db2.gz AHBQZPYSAZPASE-UHFFFAOYSA-N 0 1 271.317 -0.869 10 0 CBAEMN CC[N@H+](CC(=O)N1CCN(C)CC1)C(C)(C)C(=O)[O-] ZINC000061177300 520312037 /nfs/dbraw/zinc/31/20/37/520312037.db2.gz LPERZGPFIRWVSG-UHFFFAOYSA-N 0 1 271.361 -0.055 10 0 CBAEMN CC[N@@H+](CC(=O)N1CCN(C)CC1)C(C)(C)C(=O)[O-] ZINC000061177300 520312042 /nfs/dbraw/zinc/31/20/42/520312042.db2.gz LPERZGPFIRWVSG-UHFFFAOYSA-N 0 1 271.361 -0.055 10 0 CBAEMN COC[C@@H](N)C(=O)N1CCN(Cc2cc(C)no2)CC1 ZINC000159304248 522314256 /nfs/dbraw/zinc/31/42/56/522314256.db2.gz JBLDBNKOFVLSIY-GFCCVEGCSA-N 0 1 282.344 -0.399 10 0 CBAEMN CNc1ccc(S(=O)(=O)NCCN(C)C)cn1 ZINC000050638053 522635156 /nfs/dbraw/zinc/63/51/56/522635156.db2.gz AWQFECYFAOGFKC-UHFFFAOYSA-N 0 1 258.347 -0.037 10 0 CBAEMN COC[C@H](N)C(=O)NCC(=O)Nc1ccccc1 ZINC000262254185 522693159 /nfs/dbraw/zinc/69/31/59/522693159.db2.gz IWFBPFFXOUYVRZ-JTQLQIEISA-N 0 1 251.286 -0.285 10 0 CBAEMN COC(=O)[C@H](C)S(=O)(=O)Nc1ccncc1N ZINC000062725999 523888401 /nfs/dbraw/zinc/88/84/01/523888401.db2.gz FMAQNMRYRTYWKV-LURJTMIESA-N 0 1 259.287 -0.033 10 0 CBAEMN Cc1csc(=O)n1CCN1CCC[C@](O)(C(N)=O)C1 ZINC000367013720 534774935 /nfs/dbraw/zinc/77/49/35/534774935.db2.gz BFIRPIJGGKIHCM-GFCCVEGCSA-N 0 1 285.369 -0.470 10 0 CBAEMN Cc1ccc(=O)n(CCC(=O)N2CCNCC2)n1 ZINC000061810556 525975819 /nfs/dbraw/zinc/97/58/19/525975819.db2.gz LVPMXVWJWNQSPD-UHFFFAOYSA-N 0 1 250.302 -0.626 10 0 CBAEMN CC(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000014439793 571705780 /nfs/dbraw/zinc/70/57/80/571705780.db2.gz VLDVBZICYBVQHB-DTWKUNHWSA-N 0 1 254.290 -0.495 10 0 endogenous,in-man CBAEMN O=C(CN1CC(=O)NC1=O)N1CCN2CCCC[C@@H]2C1 ZINC000111563160 582115233 /nfs/dbraw/zinc/11/52/33/582115233.db2.gz NJPASKGFHAVONV-SNVBAGLBSA-N 0 1 280.328 -0.765 10 0 CBAEMN C[C@@H](CCN(C)C)NC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125026892 582120538 /nfs/dbraw/zinc/12/05/38/582120538.db2.gz ZPRJPBOZYIOROW-WDEREUQCSA-N 0 1 291.417 -0.781 10 0 CBAEMN C[C@H](CCN(C)C)NC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125027573 582120552 /nfs/dbraw/zinc/12/05/52/582120552.db2.gz ZPRJPBOZYIOROW-MNOVXSKESA-N 0 1 291.417 -0.781 10 0 CBAEMN CC[N@@H+]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC ZINC000125759806 582121167 /nfs/dbraw/zinc/12/11/67/582121167.db2.gz CLEKRUUAHHPDJT-SNVBAGLBSA-N 0 1 278.374 -0.047 10 0 CBAEMN CC[N@H+]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC ZINC000125759806 582121168 /nfs/dbraw/zinc/12/11/68/582121168.db2.gz CLEKRUUAHHPDJT-SNVBAGLBSA-N 0 1 278.374 -0.047 10 0 CBAEMN CC(=O)N[C@@H]1CCCN(C(=O)C[C@@H]2COCCN2)C1 ZINC000129017636 582122848 /nfs/dbraw/zinc/12/28/48/582122848.db2.gz HHTFIOQHMVZQMB-VXGBXAGGSA-N 0 1 269.345 -0.508 10 0 CBAEMN COCCN1CCN(Cn2ncn(C)c2=O)C[C@@H]1C ZINC000132817176 582124254 /nfs/dbraw/zinc/12/42/54/582124254.db2.gz ZQEJXJCWXAAKLG-NSHDSACASA-N 0 1 269.349 -0.808 10 0 CBAEMN O=C(C1CN([C@H]2CCOC2)C1)N1CCn2ccnc2C1 ZINC000896307013 584695285 /nfs/dbraw/zinc/69/52/85/584695285.db2.gz UKFTVKVBCYRBQV-LBPRGKRZSA-N 0 1 276.340 -0.054 10 0 CBAEMN CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000900395254 584802593 /nfs/dbraw/zinc/80/25/93/584802593.db2.gz WKFBYCNHGJQJCY-IUCAKERBSA-N 0 1 296.356 -0.215 10 0 CBAEMN O=C(CN1CCNC(=O)C1)N1CCN2CCCC[C@H]2C1 ZINC000900412625 584803762 /nfs/dbraw/zinc/80/37/62/584803762.db2.gz VAYWUBPSFJLSES-LBPRGKRZSA-N 0 1 280.372 -0.885 10 0 CBAEMN CN1C[C@@H](O)C[C@@]1(C)C(=O)N1CCn2ccnc2C1 ZINC000900665442 584820156 /nfs/dbraw/zinc/82/01/56/584820156.db2.gz LRJFCBHXQNHZAH-GWCFXTLKSA-N 0 1 264.329 -0.320 10 0 CBAEMN CN1C[C@H](O)C[C@@]1(C)C(=O)N1CCn2ccnc2C1 ZINC000900665452 584820180 /nfs/dbraw/zinc/82/01/80/584820180.db2.gz LRJFCBHXQNHZAH-MFKMUULPSA-N 0 1 264.329 -0.320 10 0 CBAEMN CNC(=O)NC(=O)CN1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000094996249 656062056 /nfs/dbraw/zinc/06/20/56/656062056.db2.gz XYMMQXSQMNJLTB-YUMQZZPRSA-N 0 1 257.290 -0.817 10 0 CBAEMN C[NH+](C)[C@H](CNC(=O)[C@@H]([NH3+])CC(N)=O)c1ccccc1 ZINC000040802821 656005680 /nfs/dbraw/zinc/00/56/80/656005680.db2.gz JKLVNNWDZDOGDE-NWDGAFQWSA-N 0 1 278.356 -0.392 10 0 CBAEMN CNC(=O)NC(=O)CN1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094996248 656061736 /nfs/dbraw/zinc/06/17/36/656061736.db2.gz XYMMQXSQMNJLTB-SFYZADRCSA-N 0 1 257.290 -0.817 10 0 CBAEMN COCCN(CCC(=O)OC)C[C@@H]1CNC(=O)O1 ZINC000157083537 656075917 /nfs/dbraw/zinc/07/59/17/656075917.db2.gz GEOJUICOALRPMS-VIFPVBQESA-N 0 1 260.290 -0.394 10 0 CBAEMN CCNC(=O)NC(=O)CN1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000228699337 656110152 /nfs/dbraw/zinc/11/01/52/656110152.db2.gz CKNWIDYVZVETJI-BDAKNGLRSA-N 0 1 271.317 -0.427 10 0 CBAEMN COC[C@H](N)C(=O)NCc1ccc(-n2cncn2)cc1 ZINC000262281484 656130855 /nfs/dbraw/zinc/13/08/55/656130855.db2.gz LUISBCUVNFUHKV-LBPRGKRZSA-N 0 1 275.312 -0.143 10 0 CBAEMN COC[C@H](N)C(=O)NC[C@H]1CCCN1c1cccnn1 ZINC000262304431 656131037 /nfs/dbraw/zinc/13/10/37/656131037.db2.gz OHZSOYZYXANLML-MNOVXSKESA-N 0 1 279.344 -0.465 10 0 CBAEMN COC[C@@H](N)C(=O)NC[C@H](O)c1ccccc1F ZINC000262275392 656131082 /nfs/dbraw/zinc/13/10/82/656131082.db2.gz KZKVBVKPANQXQL-MNOVXSKESA-N 0 1 256.277 -0.051 10 0 CBAEMN CCNS(=O)(=O)NC1CC([N@@H+](CC)CC(=O)[O-])C1 ZINC000262460834 656132521 /nfs/dbraw/zinc/13/25/21/656132521.db2.gz JTXNDGJAHMLZJX-UHFFFAOYSA-N 0 1 279.362 -0.632 10 0 CBAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)COCCOC)C1 ZINC000262844421 656134091 /nfs/dbraw/zinc/13/40/91/656134091.db2.gz VIFCTPULPGATJN-UHFFFAOYSA-N 0 1 288.344 -0.297 10 0 CBAEMN CO[C@H]1C[C@@H](C(=O)N2C[C@@H]3CC[C@H](O)[C@@H]3C2)N(C)C1 ZINC000329070723 656149329 /nfs/dbraw/zinc/14/93/29/656149329.db2.gz YPOVLLGKEILQOB-WJTVCTBASA-N 0 1 268.357 -0.065 10 0 CBAEMN COC(=O)c1ncsc1S(=O)(=O)N[C@H](C)[C@@H](C)O ZINC000344909904 656154584 /nfs/dbraw/zinc/15/45/84/656154584.db2.gz DJKINVHBKUPMLE-PHDIDXHHSA-N 0 1 294.354 -0.023 10 0 CBAEMN CS[C@H]1CC[C@@H]1N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000700731714 656177103 /nfs/dbraw/zinc/17/71/03/656177103.db2.gz NJNFTMBPXKSIBK-KDXUFGMBSA-N 0 1 251.373 -0.372 10 0 CBAEMN CCS(=O)(=O)CCNC(=O)[C@H]1C[C@H](F)CN1 ZINC000707465461 656189924 /nfs/dbraw/zinc/18/99/24/656189924.db2.gz OEKJDCNQQSGVSB-JGVFFNPUSA-N 0 1 252.311 -0.763 10 0 CBAEMN COC[C@]1(C(=O)N[C@H]2CCCOC2)CNCCO1 ZINC000710692345 656199440 /nfs/dbraw/zinc/19/94/40/656199440.db2.gz WJMMYBOYNYYXNB-JQWIXIFHSA-N 0 1 258.318 -0.713 10 0 CBAEMN COC[C@]1(C(=O)NC[C@@H]2CCC[C@@H]2O)CNCCO1 ZINC000710787217 656201938 /nfs/dbraw/zinc/20/19/38/656201938.db2.gz DZLDJJFUWULUOW-GVXVVHGQSA-N 0 1 272.345 -0.731 10 0 CBAEMN C[C@]1(c2nc([C@H]3CN4CCN3CC4)no2)CNCCO1 ZINC000711559303 656208338 /nfs/dbraw/zinc/20/83/38/656208338.db2.gz YAMLEAABNPTDEC-ZWNOBZJWSA-N 0 1 279.344 -0.423 10 0 CBAEMN CN1C[C@@H](O)C[C@]1(C)C(=O)N1CC(NC(=O)C2CC2)C1 ZINC000907521944 656519899 /nfs/dbraw/zinc/51/98/99/656519899.db2.gz IINFNIKSAUREAI-SMDDNHRTSA-N 0 1 281.356 -0.822 10 0 CBAEMN Cc1cc([C@H]2CCCN(C(=O)CCNC(=O)CO)C2)n[nH]1 ZINC000908041330 656628971 /nfs/dbraw/zinc/62/89/71/656628971.db2.gz HRFJKGZROOAFCD-NSHDSACASA-N 0 1 294.355 -0.077 10 0 CBAEMN CN1C[C@@H]2[C@@H](CCCN2C(=O)[C@@]2(C)C[C@H](O)C[N@H+]2C)C1=O ZINC000908096235 656643959 /nfs/dbraw/zinc/64/39/59/656643959.db2.gz JSTTXAYCLFECSG-FUTJPDQTSA-N 0 1 295.383 -0.479 10 0 CBAEMN CN1C[C@@H]2[C@@H](CCCN2C(=O)[C@@]2(C)C[C@H](O)CN2C)C1=O ZINC000908096235 656643977 /nfs/dbraw/zinc/64/39/77/656643977.db2.gz JSTTXAYCLFECSG-FUTJPDQTSA-N 0 1 295.383 -0.479 10 0 CBAEMN CN1CCC[C@@H]1C(=O)N[C@@H]1C[C@H](O)[C@@H]1n1cccn1 ZINC000909170857 656789653 /nfs/dbraw/zinc/78/96/53/656789653.db2.gz WKBWSGCIIOLTPG-WISYIIOYSA-N 0 1 264.329 -0.232 10 0 CBAEMN CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(C[C@H](O)[C@@H](C)O)C1 ZINC000930398626 659276141 /nfs/dbraw/zinc/27/61/41/659276141.db2.gz XYDLVMQJDFFOHW-VOAKCMCISA-N 0 1 286.372 -0.560 10 0 CBAEMN