smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NCC(C)(C)CS(C)(=O)=O)c1ccc(Cl)cn1 ZINC000723850920 777187763 /nfs/dbraw/zinc/18/77/63/777187763.db2.gz OTZIZHKQERFOCB-SNVBAGLBSA-N 0 1 304.843 2.456 10 0 DEAEMN COc1ccc(CN[C@H]2CC23CC(O)C3)c(Br)c1 ZINC000724948526 777532341 /nfs/dbraw/zinc/53/23/41/777532341.db2.gz YEHUVZKTJKCPDD-AWAWDMARSA-N 0 1 312.207 2.461 10 0 DEAEMN Cn1ccnc1CN[C@@H]1CN(C(=O)OC(C)(C)C)CC1(C)C ZINC000721850790 787324267 /nfs/dbraw/zinc/32/42/67/787324267.db2.gz SKOXTADPWVPOPC-GFCCVEGCSA-N 0 1 308.426 2.155 10 0 DEAEMN CCC[C@]1(NCc2cn(C)nc2Br)CCOC1 ZINC000712491955 792190424 /nfs/dbraw/zinc/19/04/24/792190424.db2.gz SYPGTATWEPQQRU-LBPRGKRZSA-N 0 1 302.216 2.231 10 0 DEAEMN Cn1ncc(Br)c1CNC[C@H]1CCC(C)(C)CO1 ZINC000713621209 792241457 /nfs/dbraw/zinc/24/14/57/792241457.db2.gz LLVYWEKDVJHOCJ-SNVBAGLBSA-N 0 1 316.243 2.477 10 0 DEAEMN Cn1ncc(Br)c1CNC[C@@H]1CCC(C)(C)CO1 ZINC000713621206 792241552 /nfs/dbraw/zinc/24/15/52/792241552.db2.gz LLVYWEKDVJHOCJ-JTQLQIEISA-N 0 1 316.243 2.477 10 0 DEAEMN Cn1ncc(Br)c1CNC[C@H]1CC[C@H](C2CC2)O1 ZINC000715390088 792448732 /nfs/dbraw/zinc/44/87/32/792448732.db2.gz SCOGBEANVNRCDJ-ZWNOBZJWSA-N 0 1 314.227 2.230 10 0 DEAEMN C[C@H](N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C)c1cn(C)nn1 ZINC000715835251 792526402 /nfs/dbraw/zinc/52/64/02/792526402.db2.gz GZYJGQSMXXOYIS-AGIUHOORSA-N 0 1 323.441 2.111 10 0 DEAEMN CC[C@@H](C[C@@H](C)O)NCc1c(Cl)cccc1S(C)(=O)=O ZINC000716830996 793007905 /nfs/dbraw/zinc/00/79/05/793007905.db2.gz QBLWRRREUCVFOZ-MNOVXSKESA-N 0 1 319.854 2.383 10 0 DEAEMN CN(C)c1cccc([C@H]2CCCN2CN2CCOC2=S)c1 ZINC000117864828 799027314 /nfs/dbraw/zinc/02/73/14/799027314.db2.gz LJUATJAYXLNNJK-OAHLLOKOSA-N 0 1 305.447 2.464 10 0 DEAEMN Cc1nn(C)c(CNC[C@@H]2CC(C)(C)CO2)c1Br ZINC000717513744 799419271 /nfs/dbraw/zinc/41/92/71/799419271.db2.gz YODJHEXTSDWFTR-JTQLQIEISA-N 0 1 316.243 2.396 10 0 DEAEMN CCC[C@@H](NC(=O)C=C(C)c1ccc(OC)cc1)c1nn[nH]n1 ZINC000176738880 801634172 /nfs/dbraw/zinc/63/41/72/801634172.db2.gz IJTAAMCULYKJKZ-PLSXKVAHSA-N 0 1 315.377 2.269 10 0 DEAEMN C[C@H]1CN(Cc2ccccc2)CCC[N@H+]1CC1(C(=O)[O-])CC1 ZINC000691534318 976360947 /nfs/dbraw/zinc/36/09/47/976360947.db2.gz FSPQERUHPLQLTR-HNNXBMFYSA-N 0 1 302.418 2.448 10 0 DEAEMN O=C([O-])CC[N@H+](CC(=O)Nc1nccs1)Cc1ccccc1 ZINC000692427975 976468208 /nfs/dbraw/zinc/46/82/08/976468208.db2.gz MLKRFJAAVPDPAC-UHFFFAOYSA-N 0 1 319.386 2.059 10 0 DEAEMN O=C([O-])CC[N@@H+](CC(=O)Nc1nccs1)Cc1ccccc1 ZINC000692427975 976468215 /nfs/dbraw/zinc/46/82/15/976468215.db2.gz MLKRFJAAVPDPAC-UHFFFAOYSA-N 0 1 319.386 2.059 10 0 DEAEMN O=C(Cc1cccs1)N1CCN[C@H](Cc2ccccc2)C1 ZINC000062713178 1074983683 /nfs/dbraw/zinc/98/36/83/1074983683.db2.gz CVOIZKRIBKBSRN-OAHLLOKOSA-N 0 1 300.427 2.334 10 0 DEAEMN CN(Cc1ccccc1)C[C@@H](N)c1nc([C@@H]2CCCOC2)no1 ZINC000702210912 1086414563 /nfs/dbraw/zinc/41/45/63/1086414563.db2.gz ZDBGVQSZFWPPHV-HUUCEWRRSA-N 0 1 316.405 2.095 10 0 DEAEMN CCN1CC[C@H]1CNCc1nc(C)c(Br)s1 ZINC000719215898 1088908370 /nfs/dbraw/zinc/90/83/70/1088908370.db2.gz JPVSDFLDIMZHJX-VIFPVBQESA-N 0 1 304.257 2.398 10 0 DEAEMN CN1CCN(c2ccc(NC(=O)Nc3ccncc3)cc2)CC1 ZINC000074753532 185015873 /nfs/dbraw/zinc/01/58/73/185015873.db2.gz YJBBKPHOCDRCFZ-UHFFFAOYSA-N 0 1 311.389 2.477 10 0 DEAEMN COc1cc(CN[C@@H](CO)c2ccccc2)cc2c1OCCO2 ZINC000076943385 185059724 /nfs/dbraw/zinc/05/97/24/185059724.db2.gz BSLQQBSZLJGGOX-HNNXBMFYSA-N 0 1 315.369 2.290 10 0 DEAEMN O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1O ZINC000077012026 185067733 /nfs/dbraw/zinc/06/77/33/185067733.db2.gz GMTQOCZHTGWFRU-UHFFFAOYSA-N 0 1 317.732 2.327 10 0 DEAEMN COC(=O)[C@@H](c1c(F)cccc1Cl)N1CCc2cn[nH]c2C1 ZINC000612104254 361748041 /nfs/dbraw/zinc/74/80/41/361748041.db2.gz KGSQUOOMVKFRGC-CQSZACIVSA-N 0 1 323.755 2.475 10 0 DEAEMN COc1cccc([C@H](N)CS(=O)(=O)c2ccc(F)cc2)c1 ZINC000081921384 192339130 /nfs/dbraw/zinc/33/91/30/192339130.db2.gz XWXZXPCZBZLTBK-OAHLLOKOSA-N 0 1 309.362 2.308 10 0 DEAEMN CN[C@@H]1c2ccccc2C[C@H]1S(=O)(=O)c1ccccc1F ZINC000081922858 192339870 /nfs/dbraw/zinc/33/98/70/192339870.db2.gz BPGLWWBYKFNAKZ-HZPDHXFCSA-N 0 1 305.374 2.485 10 0 DEAEMN Cc1nccn1CCN1CCN(Cc2ccc(F)c(F)c2)CC1 ZINC000077121753 185111049 /nfs/dbraw/zinc/11/10/49/185111049.db2.gz HCTPUYIBSJRVHZ-UHFFFAOYSA-N 0 1 320.387 2.288 10 0 DEAEMN CN(Cc1cnn(C)c1)Cc1ccc(N)c(Br)c1 ZINC000078897169 185124908 /nfs/dbraw/zinc/12/49/08/185124908.db2.gz XPIUVPHIEKKDAA-UHFFFAOYSA-N 0 1 309.211 2.397 10 0 DEAEMN Cc1nc(C)c(CN[C@@H]2CCCN(c3ncc[nH]c3=O)C2)s1 ZINC000328631304 231267519 /nfs/dbraw/zinc/26/75/19/231267519.db2.gz KHCIUDNRKZZGNX-GFCCVEGCSA-N 0 1 319.434 2.014 10 0 DEAEMN COCC[C@@H]1CCCCN(C(=O)c2cc(F)cc3nn[nH]c32)C1 ZINC000328658225 231294723 /nfs/dbraw/zinc/29/47/23/231294723.db2.gz QQSMFALLEIMOID-NSHDSACASA-N 0 1 320.368 2.376 10 0 DEAEMN Cc1nc([C@H]2CCCCN2C(=O)Cn2cc3ccccc3n2)n[nH]1 ZINC000328676576 231302993 /nfs/dbraw/zinc/30/29/93/231302993.db2.gz LNZMHPNCHVAYKG-OAHLLOKOSA-N 0 1 324.388 2.217 10 0 DEAEMN Cc1nc([C@H]2CCCCN2Cc2nnc(C)n2C2CC2)n[nH]1 ZINC000328689318 231308339 /nfs/dbraw/zinc/30/83/39/231308339.db2.gz QIRHXQVZPROWDH-CYBMUJFWSA-N 0 1 301.398 2.075 10 0 DEAEMN CC(C)c1nc(CC2CC2)[nH]c(=O)c1I ZINC000087580562 185229054 /nfs/dbraw/zinc/22/90/54/185229054.db2.gz HIWGLSZEHDFGKU-UHFFFAOYSA-N 0 1 318.158 2.450 10 0 DEAEMN c1nnc([C@H]2COCCN2C[C@@H]2CCC3(CCCCC3)O2)[nH]1 ZINC000328903004 231380982 /nfs/dbraw/zinc/38/09/82/231380982.db2.gz HHQWGYVSHYMIDS-UONOGXRCSA-N 0 1 306.410 2.060 10 0 DEAEMN CC[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(CNC)o1 ZINC000088543220 185256189 /nfs/dbraw/zinc/25/61/89/185256189.db2.gz ZDMOVBJGTAUISI-AAEUAGOBSA-N 0 1 300.424 2.246 10 0 DEAEMN CC[C@@H]1CCC[C@H](NS(=O)(=O)c2ccc(CNC)o2)C1 ZINC000088551456 185257524 /nfs/dbraw/zinc/25/75/24/185257524.db2.gz XHLZQNGJFYXYTN-NEPJUHHUSA-N 0 1 300.424 2.246 10 0 DEAEMN COCCCS(=O)(=O)C[C@H](N)c1ccc2ccccc2c1 ZINC000081985224 192349808 /nfs/dbraw/zinc/34/98/08/192349808.db2.gz DNOKQIHNODBYTN-INIZCTEOSA-N 0 1 307.415 2.291 10 0 DEAEMN Cc1cc(C)c([C@H](N)CS(=O)(=O)C2CCOCC2)c(C)c1 ZINC000081989440 192350224 /nfs/dbraw/zinc/35/02/24/192350224.db2.gz YAVVAPZNFPRRAP-OAHLLOKOSA-N 0 1 311.447 2.205 10 0 DEAEMN CCc1ccc([C@H](N)[C@@H](C)S(=O)(=O)C2CCOCC2)cc1 ZINC000081989759 192350448 /nfs/dbraw/zinc/35/04/48/192350448.db2.gz AAISSSNPYWDYSA-MLGOLLRUSA-N 0 1 311.447 2.231 10 0 DEAEMN CC(C)([NH3+])CSCC(=O)[N-]C(=O)c1ccccc1Cl ZINC000090358569 185292318 /nfs/dbraw/zinc/29/23/18/185292318.db2.gz JHEYLPLNGSZWBM-UHFFFAOYSA-N 0 1 300.811 2.067 10 0 DEAEMN CC[N@@H+](Cc1cc(F)c(F)c(F)c1)[C@@H]1COC[C@@H]1C(=O)[O-] ZINC000090477361 185298403 /nfs/dbraw/zinc/29/84/03/185298403.db2.gz HGGKNRUPYZLOLN-JOYOIKCWSA-N 0 1 303.280 2.025 10 0 DEAEMN C[N@H+](Cc1sccc1Br)[C@@H]1COC[C@@H]1C(=O)[O-] ZINC000090389200 185293918 /nfs/dbraw/zinc/29/39/18/185293918.db2.gz BIIYCNJEAYWVSI-IONNQARKSA-N 0 1 320.208 2.042 10 0 DEAEMN C[N@@H+](Cc1sccc1Br)[C@@H]1COC[C@@H]1C(=O)[O-] ZINC000090389200 185293919 /nfs/dbraw/zinc/29/39/19/185293919.db2.gz BIIYCNJEAYWVSI-IONNQARKSA-N 0 1 320.208 2.042 10 0 DEAEMN CC[C@H](CSC)N(C)c1nc[nH]c(=O)c1Br ZINC000167531824 197710875 /nfs/dbraw/zinc/71/08/75/197710875.db2.gz VPSNTBVUOAUCKS-SSDOTTSWSA-N 0 1 306.229 2.110 10 0 DEAEMN CCC[C@@H](C(=O)Nc1nc(-c2nccn2C)cs1)N(C)C ZINC000092762823 185338659 /nfs/dbraw/zinc/33/86/59/185338659.db2.gz LKDUMMHGCSWCFV-NSHDSACASA-N 0 1 307.423 2.212 10 0 DEAEMN COc1ccc2c(c1)[C@@H](N)[C@H](S(=O)(=O)C1CCCCC1)C2 ZINC000092859258 185346926 /nfs/dbraw/zinc/34/69/26/185346926.db2.gz ONDDXXVOFYJATO-HZPDHXFCSA-N 0 1 309.431 2.367 10 0 DEAEMN CC(C)[N@@H+](C)CCNC(=O)Nc1cccc(Cl)c1C(=O)[O-] ZINC000111279775 185573753 /nfs/dbraw/zinc/57/37/53/185573753.db2.gz BCCHRZNBBQBQHF-UHFFFAOYSA-N 0 1 313.785 2.500 10 0 DEAEMN C[C@@H]1COCC[C@@H]1C(=O)NC[C@H](c1cccc(F)c1)N(C)C ZINC000248842941 282532194 /nfs/dbraw/zinc/53/21/94/282532194.db2.gz GRMXNFIPBGWMMW-UHOFOFEASA-N 0 1 308.397 2.217 10 0 DEAEMN Cc1cnn([C@@H]2CCCN(C(=O)[C@@H]3NCCc4ccccc43)C2)c1 ZINC000168369981 539611734 /nfs/dbraw/zinc/61/17/34/539611734.db2.gz NFMPQXFNAWUQEQ-SJLPKXTDSA-N 0 1 324.428 2.242 10 0 DEAEMN CC(C)(C)OC(=O)NCCN1CCCC[C@H](c2cnno2)C1 ZINC000616601910 362896634 /nfs/dbraw/zinc/89/66/34/362896634.db2.gz LUOCCOLFBNFUKU-LBPRGKRZSA-N 0 1 310.398 2.164 10 0 DEAEMN CC(C)(C)OC(=O)NCCN1CCC[C@H](c2ccnnc2)C1 ZINC000616621547 362898932 /nfs/dbraw/zinc/89/89/32/362898932.db2.gz SARJYRYMYIZWQS-AWEZNQCLSA-N 0 1 306.410 2.181 10 0 DEAEMN CC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccc(CCO)cc1 ZINC000616635410 362901910 /nfs/dbraw/zinc/90/19/10/362901910.db2.gz AVPYNYFNOWRIKT-OAHLLOKOSA-N 0 1 306.406 2.103 10 0 DEAEMN C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)N2CCNC(C)(C)C2)c1 ZINC000175400087 539624027 /nfs/dbraw/zinc/62/40/27/539624027.db2.gz IRTAMNZIKFKUCV-SWLSCSKDSA-N 0 1 315.417 2.105 10 0 DEAEMN Cc1cc(N2CCC[C@H](NCc3ccsc3)C2=O)n(C)n1 ZINC000080526943 192164948 /nfs/dbraw/zinc/16/49/48/192164948.db2.gz KJCICPXYXXWODC-ZDUSSCGKSA-N 0 1 304.419 2.075 10 0 DEAEMN CC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C)[C@@H]1CCCO1 ZINC000245874998 539759220 /nfs/dbraw/zinc/75/92/20/539759220.db2.gz GVNPXHDHOQSNQP-ULQDDVLXSA-N 0 1 304.434 2.233 10 0 DEAEMN CS(=O)(=O)c1cccc2nc(CCc3ccncc3)[nH]c21 ZINC000138193447 186014918 /nfs/dbraw/zinc/01/49/18/186014918.db2.gz CLGVEWHPDYHUOH-UHFFFAOYSA-N 0 1 301.371 2.147 10 0 DEAEMN C[NH2+]Cc1cc(F)c(F)c(S(=O)(=O)[N-]C2CCCCC2)c1 ZINC000138587001 186017937 /nfs/dbraw/zinc/01/79/37/186017937.db2.gz WILMKJXJAVVRFX-UHFFFAOYSA-N 0 1 318.389 2.295 10 0 DEAEMN CCOC(=O)[C@@H](CC)c1nc2cccc(S(C)(=O)=O)c2[nH]1 ZINC000138130491 186014397 /nfs/dbraw/zinc/01/43/97/186014397.db2.gz MSCFCCJGXRYLDE-VIFPVBQESA-N 0 1 310.375 2.023 10 0 DEAEMN CCCCC[C@@H](C)NC(=O)CN1CC[C@H](c2cnn(C)c2)C1 ZINC000116320071 535114377 /nfs/dbraw/zinc/11/43/77/535114377.db2.gz KJBYFLUUJYECNM-CABCVRRESA-N 0 1 306.454 2.294 10 0 DEAEMN O=S(=O)(NCC(F)F)c1ccc(Cl)c(CNC2CC2)c1 ZINC000148193380 186043552 /nfs/dbraw/zinc/04/35/52/186043552.db2.gz NPNMFBJIPYMIQC-UHFFFAOYSA-N 0 1 324.780 2.135 10 0 DEAEMN Cc1ccc([C@@H]2NC3(CC3)C(=O)N2[C@H]2CCCN(C)C2)s1 ZINC000142817541 186032667 /nfs/dbraw/zinc/03/26/67/186032667.db2.gz WCWHNGYVKHYUHW-GXTWGEPZSA-N 0 1 305.447 2.114 10 0 DEAEMN Cc1cc(OCCN2CCN(C)CC2)ccc1Br ZINC000143852724 186034132 /nfs/dbraw/zinc/03/41/32/186034132.db2.gz FDHCFYRZQATXPY-UHFFFAOYSA-N 0 1 313.239 2.384 10 0 DEAEMN C[C@@H]1CN(C)C[C@H](C)N1C(=O)Cc1c[nH]c2cc(F)ccc12 ZINC000155675108 186101762 /nfs/dbraw/zinc/10/17/62/186101762.db2.gz FLCHZSDZQLKNFD-TXEJJXNPSA-N 0 1 303.381 2.401 10 0 DEAEMN Cc1ccc(F)cc1S(=O)(=O)N1CCCC[C@@H]1c1nnc[nH]1 ZINC000179679134 186204037 /nfs/dbraw/zinc/20/40/37/186204037.db2.gz GHAWZSQJOSYWON-GFCCVEGCSA-N 0 1 324.381 2.168 10 0 DEAEMN CN(C)Cc1cc(CNC(=O)Cc2cncs2)ccc1F ZINC000188006829 186243047 /nfs/dbraw/zinc/24/30/47/186243047.db2.gz UPMOQZXIJXOGOO-UHFFFAOYSA-N 0 1 307.394 2.203 10 0 DEAEMN Cc1ccccc1NC(=O)[C@H](C)N1C[C@H]2CCC[C@@H](C1)C2O ZINC000172047079 198030281 /nfs/dbraw/zinc/03/02/81/198030281.db2.gz XXAIEPWUZCTDOW-VVDCQGDTSA-N 0 1 302.418 2.415 10 0 DEAEMN C[C@H](NC(=O)N1CCC(CN2CCOCC2)CC1)C1CCCC1 ZINC000172191906 198055611 /nfs/dbraw/zinc/05/56/11/198055611.db2.gz YENCARFHCMJJMG-HNNXBMFYSA-N 0 1 323.481 2.319 10 0 DEAEMN O=C(c1ccc(O)c(Cl)c1)N1CCC[C@@H](Cn2cncn2)C1 ZINC000172411786 198093114 /nfs/dbraw/zinc/09/31/14/198093114.db2.gz BOOUNHTUYWIZJN-LLVKDONJSA-N 0 1 320.780 2.190 10 0 DEAEMN CCC(=O)N1CSC[C@H]1C(=O)Nc1cccc(Cl)c1O ZINC000172357806 198084369 /nfs/dbraw/zinc/08/43/69/198084369.db2.gz RYHHGODDXZXUEC-JTQLQIEISA-N 0 1 314.794 2.296 10 0 DEAEMN Cc1cc(O)c(-c2ccnc3nc(-c4ccco4)nn32)c(=O)o1 ZINC000072451405 191169732 /nfs/dbraw/zinc/16/97/32/191169732.db2.gz MFQYBEDVRKTMSW-UHFFFAOYSA-N 0 1 310.269 2.019 10 0 DEAEMN C[C@H](NCC(=O)N1CCO[C@H]2CCCC[C@@H]21)c1cncc(F)c1 ZINC000329326643 539918238 /nfs/dbraw/zinc/91/82/38/539918238.db2.gz JMHFRXNCWRAUNS-RCBQFDQVSA-N 0 1 321.396 2.041 10 0 DEAEMN 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COc1ccc([C@@H](C)NC(=O)CCc2cnc[nH]2)cc1OC ZINC000189151026 637352324 /nfs/dbraw/zinc/35/23/24/637352324.db2.gz XFYPZZLNBIIPKO-LLVKDONJSA-N 0 1 303.362 2.237 10 0 DEAEMN O=C(C[C@H]1COCCN1)N1CCCC[C@H]1c1ccc(F)cc1 ZINC000262357091 639005731 /nfs/dbraw/zinc/00/57/31/639005731.db2.gz GVXJTWOGFIYLEU-HOTGVXAUSA-N 0 1 306.381 2.258 10 0 DEAEMN CC[N@@H+](CC(=O)[O-])C1CC(Nc2cccc(F)c2C(C)=O)C1 ZINC000263540928 640301252 /nfs/dbraw/zinc/30/12/52/640301252.db2.gz CSKAGSRNKSZEPA-UHFFFAOYSA-N 0 1 308.353 2.378 10 0 DEAEMN CCN(CC)Cc1ccc(C(=O)N2CCO[C@@H](C(F)F)C2)o1 ZINC000801008344 645329055 /nfs/dbraw/zinc/32/90/55/645329055.db2.gz NFPQRJHFLDFOOA-CYBMUJFWSA-N 0 1 316.348 2.228 10 0 DEAEMN CC(C)[C@@H](C(=O)OCc1noc(-c2ccccc2O)n1)N(C)C ZINC000803495523 645662265 /nfs/dbraw/zinc/66/22/65/645662265.db2.gz QAERTAKMKUFEFU-AWEZNQCLSA-N 0 1 319.361 2.072 10 0 DEAEMN CN(C)[C@@H](CNC(=O)Cc1ccc(F)cn1)c1ccsc1 ZINC000806430105 645830271 /nfs/dbraw/zinc/83/02/71/645830271.db2.gz GIYRTZIKJWDGDQ-AWEZNQCLSA-N 0 1 307.394 2.244 10 0 DEAEMN COc1ccc(Br)c([C@H]2C[N@@H+](C)C[C@H]2C(=O)[O-])c1 ZINC000757194150 645940278 /nfs/dbraw/zinc/94/02/78/645940278.db2.gz YQHMAVIDDHSERT-GHMZBOCLSA-N 0 1 314.179 2.188 10 0 DEAEMN Cc1nc2c(nccc2C(=O)Nc2cccc(-c3cn[nH]n3)c2)[nH]1 ZINC000438375727 646016712 /nfs/dbraw/zinc/01/67/12/646016712.db2.gz NMMMURPIDGQEJU-UHFFFAOYSA-N 0 1 319.328 2.304 10 0 DEAEMN Cc1noc(CN[C@@H]2CCC[C@H]2CNC(=O)OC(C)(C)C)n1 ZINC000229090082 646666765 /nfs/dbraw/zinc/66/67/65/646666765.db2.gz DPIMSPOWRCKNRT-NWDGAFQWSA-N 0 1 310.398 2.161 10 0 DEAEMN C[C@@H](NS(=O)(=O)C=Cc1ccc(Cl)cc1)c1nnc[nH]1 ZINC000312260098 646924253 /nfs/dbraw/zinc/92/42/53/646924253.db2.gz FPNQASXFLDAXAW-ATJFRQLMSA-N 0 1 312.782 2.109 10 0 DEAEMN C[C@H](NCC(=O)N1CCO[C@@H](C)C1)c1ccc(Cl)s1 ZINC000193111355 647397309 /nfs/dbraw/zinc/39/73/09/647397309.db2.gz ADIPRWNAXPGBBJ-UWVGGRQHSA-N 0 1 302.827 2.299 10 0 DEAEMN CCc1cc(CNC(=O)c2cc(Cl)nc(N(C)C)c2)n[nH]1 ZINC000733155227 647892827 /nfs/dbraw/zinc/89/28/27/647892827.db2.gz 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ZINC000192464032 684450627 /nfs/dbraw/zinc/45/06/27/684450627.db2.gz UPDBGWISNNKRTM-UHFFFAOYSA-N 0 1 309.778 2.488 10 0 DEAEMN CCc1cnc(CCNC(=O)[C@](C)(N)c2ccccc2)s1 ZINC000192538514 684452440 /nfs/dbraw/zinc/45/24/40/684452440.db2.gz LUBZKZQKBNSALN-MRXNPFEDSA-N 0 1 303.431 2.238 10 0 DEAEMN CC[C@@H]1CN(Cc2cnc(Cl)s2)CCN1C[C@H](C)O ZINC000252652473 685193754 /nfs/dbraw/zinc/19/37/54/685193754.db2.gz QQEGSHZQLRCPGC-WDEREUQCSA-N 0 1 303.859 2.074 10 0 DEAEMN CN1C[C@@H](CCNCc2occc2Br)CC1=O ZINC000723553280 777121607 /nfs/dbraw/zinc/12/16/07/777121607.db2.gz RWKKODBALHPYFS-VIFPVBQESA-N 0 1 301.184 2.000 10 0 DEAEMN C[C@H](N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C)c1cn(C)cn1 ZINC000721863179 780405535 /nfs/dbraw/zinc/40/55/35/780405535.db2.gz IHDOWDABCSMEKZ-FRRDWIJNSA-N 0 1 308.426 2.326 10 0 DEAEMN CO[C@@]1(CN[C@H](C)c2ccccc2Cl)CCS(=O)(=O)C1 ZINC000721258959 781018433 /nfs/dbraw/zinc/01/84/33/781018433.db2.gz IXWXVUVCXCVMII-BXUZGUMPSA-N 0 1 317.838 2.194 10 0 DEAEMN Cc1csc(CNC[C@](C)(O)C(F)(F)C(F)(F)F)n1 ZINC000724111824 787349514 /nfs/dbraw/zinc/34/95/14/787349514.db2.gz WFVVHWSZNMBWPM-QMMMGPOBSA-N 0 1 304.284 2.490 10 0 DEAEMN C[C@@H](NC1C[C@H]2CC[C@@H](C1)S2(=O)=O)c1ccc(Cl)cn1 ZINC000724315788 787351242 /nfs/dbraw/zinc/35/12/42/787351242.db2.gz BREVQFLGNIKCQG-NSNUZPRRSA-N 0 1 314.838 2.494 10 0 DEAEMN CCO[C@@H]1C[C@@H](NCc2cn(C)nc2Br)C1(C)C ZINC000712469107 792190902 /nfs/dbraw/zinc/19/09/02/792190902.db2.gz FIMZKIXUFSLIMR-GHMZBOCLSA-N 0 1 316.243 2.476 10 0 DEAEMN CCN1CC[C@H]1CNCc1snc(OC)c1Br ZINC000712535717 792199542 /nfs/dbraw/zinc/19/95/42/792199542.db2.gz ORKFSLAOFNEYJK-QMMMGPOBSA-N 0 1 320.256 2.098 10 0 DEAEMN C[C@H](N[C@H]1CCCCN(C(=O)OC(C)(C)C)C1)c1cn(C)nn1 ZINC000715850476 792526157 /nfs/dbraw/zinc/52/61/57/792526157.db2.gz AWYOEHLMSVAARF-STQMWFEESA-N 0 1 323.441 2.255 10 0 DEAEMN O=C(N[C@@H]1CCO[C@@H]1c1ccccc1)[C@H]1CCCc2[nH]ncc21 ZINC000246646909 798283550 /nfs/dbraw/zinc/28/35/50/798283550.db2.gz UYJXKGIBKHZVBY-IAOVAPTHSA-N 0 1 311.385 2.476 10 0 DEAEMN CC(C)(F)C(=O)N1CCO[C@@H]2CCN(Cc3ccccc3)C[C@H]21 ZINC000404136926 801996454 /nfs/dbraw/zinc/99/64/54/801996454.db2.gz CZTGRFWHYJMRQP-HZPDHXFCSA-N 0 1 320.408 2.236 10 0 DEAEMN O=C([O-])C[N@H+](Cc1ccccc1)C[C@H]1COc2ccccc2O1 ZINC000692427204 976466334 /nfs/dbraw/zinc/46/63/34/976466334.db2.gz GHYQDEJOWSNEJP-HNNXBMFYSA-N 0 1 313.353 2.413 10 0 DEAEMN C[C@H]1[C@H](NC(=O)c2ccc(Br)s2)CCN1C ZINC000719384465 1089053523 /nfs/dbraw/zinc/05/35/23/1089053523.db2.gz KVMQPNQOFPUPIC-JGVFFNPUSA-N 0 1 303.225 2.333 10 0 DEAEMN CN(Cc1ccccc1F)C(=O)CN1CC[C@H]2OCCC[C@@H]2C1 ZINC000152819249 282155257 /nfs/dbraw/zinc/15/52/57/282155257.db2.gz RNMITYDLUVLJAH-NVXWUHKLSA-N 0 1 320.408 2.285 10 0 DEAEMN Cc1nc([C@H]2CCCCN2C(=O)Cc2ccc3n[nH]cc3c2)n[nH]1 ZINC000328752797 231329937 /nfs/dbraw/zinc/32/99/37/231329937.db2.gz SAJFPVHKQYMXJP-OAHLLOKOSA-N 0 1 324.388 2.286 10 0 DEAEMN COC[C@H](C)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000173497955 282190660 /nfs/dbraw/zinc/19/06/60/282190660.db2.gz 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318.240 2.072 10 0 DEAEMN O=C([C@@H]1CCCc2cccnc21)N1CCC[C@@H](c2nc[nH]n2)C1 ZINC000333435006 403751478 /nfs/dbraw/zinc/75/14/78/403751478.db2.gz IKPVVFAEMUXAJY-ZIAGYGMSSA-N 0 1 311.389 2.026 10 0 DEAEMN Nc1cccnc1C(=O)N[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000303620473 403756513 /nfs/dbraw/zinc/75/65/13/403756513.db2.gz AEUYCEPCYWGTKJ-OAHLLOKOSA-N 0 1 310.401 2.058 10 0 DEAEMN O=C(N[C@H]1CCc2ccccc2C1=O)[C@@H]1CCCc2[nH]ncc21 ZINC000333776812 403857317 /nfs/dbraw/zinc/85/73/17/403857317.db2.gz ZMMNZYPDSYEJFV-CJNGLKHVSA-N 0 1 309.369 2.144 10 0 DEAEMN CO[C@H]1C[C@H](c2nc(C3CC3)no2)N(CC2CCOCC2)C1 ZINC000368808210 403866134 /nfs/dbraw/zinc/86/61/34/403866134.db2.gz WSSNJCVOLYSHGH-UONOGXRCSA-N 0 1 307.394 2.135 10 0 DEAEMN C[C@@H]1OCC[C@]12CN(Cc1ccc(-c3cc[nH]n3)o1)C[C@@H](C)O2 ZINC000369294926 404035911 /nfs/dbraw/zinc/03/59/11/404035911.db2.gz UAJUBAFGZBFNRM-IGCXYCKISA-N 0 1 317.389 2.438 10 0 DEAEMN CNC(=O)c1ccc([C@H]2CCCCN2C[C@H]2CCCCO2)n1C ZINC000328631356 404119938 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CC[C@H](C)n1nc(NC(=O)N[C@H](C)Cc2cc(C)[nH]n2)cc1C ZINC000360318503 424837740 /nfs/dbraw/zinc/83/77/40/424837740.db2.gz SLYHPAARDGUTLG-PWSUYJOCSA-N 0 1 318.425 2.947 10 0 DEAEMN CC[N@H+]1CCC[C@@H](NC(=O)Cc2cc(Cl)ccc2OC)C1 ZINC000194641859 424877851 /nfs/dbraw/zinc/87/78/51/424877851.db2.gz ZMNVEWZKOODROQ-CQSZACIVSA-N 0 1 310.825 2.492 10 0 DEAEMN CCN(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)C1CC1 ZINC000029912993 267364484 /nfs/dbraw/zinc/36/44/84/267364484.db2.gz BMPNOAPEAUFLBJ-GFCCVEGCSA-N 0 1 304.390 2.119 10 0 DEAEMN COCCN1CCN(c2ncnc3c(C)csc32)C[C@@H]1C ZINC000248954494 274032046 /nfs/dbraw/zinc/03/20/46/274032046.db2.gz LFRQIYFAMROEQG-LBPRGKRZSA-N 0 1 306.435 2.157 10 0 DEAEMN Cc1sc2nc(C)nc(N3CCN(C[C@@H](C)O)CC3)c2c1C ZINC000408408178 274878865 /nfs/dbraw/zinc/87/88/65/274878865.db2.gz YRVXNEJNOXCUQZ-SNVBAGLBSA-N 0 1 320.462 2.119 10 0 DEAEMN O=C([C@H]1CCc2[nH]nnc2C1)N1CCC[C@@H]1c1ccc(F)cc1 ZINC000284581901 280140750 /nfs/dbraw/zinc/14/07/50/280140750.db2.gz POAFRWWBSZZQQL-BLLLJJGKSA-N 0 1 314.364 2.412 10 0 DEAEMN O=C([C@H]1CCc2nn[nH]c2C1)N1CCC[C@@H]1c1ccc(F)cc1 ZINC000284581901 280140754 /nfs/dbraw/zinc/14/07/54/280140754.db2.gz POAFRWWBSZZQQL-BLLLJJGKSA-N 0 1 314.364 2.412 10 0 DEAEMN C[C@H](c1noc(-c2cc(Cl)ccc2O)n1)S(C)(=O)=O ZINC000132978691 282005039 /nfs/dbraw/zinc/00/50/39/282005039.db2.gz UIFSANKFSCZULY-ZCFIWIBFSA-N 0 1 302.739 2.201 10 0 DEAEMN COc1cccc(C(=O)N2CCCC[C@@H]2c2nnc[nH]2)c1F ZINC000181377724 295284201 /nfs/dbraw/zinc/28/42/01/295284201.db2.gz DWUPEJUPQZPTKG-LLVKDONJSA-N 0 1 304.325 2.320 10 0 DEAEMN C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000174849037 297095635 /nfs/dbraw/zinc/09/56/35/297095635.db2.gz APSHRPGLIPLUCW-ZYHUDNBSSA-N 0 1 317.414 2.425 10 0 DEAEMN Cc1ccccc1[C@H](C)NC(=O)[C@H](C)N(C)CC1(CO)CC1 ZINC000186807927 302178791 /nfs/dbraw/zinc/17/87/91/302178791.db2.gz FCOUKYKEWOQIFC-GJZGRUSLSA-N 0 1 304.434 2.265 10 0 DEAEMN C[C@H]1CC[C@H](C)N1CC(=O)Nc1ccc2ccc(=O)n(C)c2c1 ZINC000573660622 326077907 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ZINC000584619511 337373774 /nfs/dbraw/zinc/37/37/74/337373774.db2.gz BPRLUJDSKGZWKA-UHFFFAOYSA-N 0 1 300.103 2.137 10 0 DEAEMN Cn1ncc(N)c1[C@H]1CC[C@@H](F)[C@H](NC(=O)C(F)(F)F)CC1 ZINC000584645415 337380319 /nfs/dbraw/zinc/38/03/19/337380319.db2.gz VLZQHJAJIJFXMQ-QXFUBDJGSA-N 0 1 322.306 2.045 10 0 DEAEMN Cc1ccc(-c2n[nH]c(NC(=O)[C@@H]3CCOC[C@@H]3C)n2)cc1 ZINC000192557358 534225539 /nfs/dbraw/zinc/22/55/39/534225539.db2.gz IXMAXQBHBDAYIZ-WCQYABFASA-N 0 1 300.362 2.391 10 0 DEAEMN CCOCCN1CCN(Cc2nccn2C(F)F)C[C@H]1CC ZINC000105838046 519923086 /nfs/dbraw/zinc/92/30/86/519923086.db2.gz BVZIFOQKEBSQDR-CYBMUJFWSA-N 0 1 316.396 2.211 10 0 DEAEMN CCOCCN1CCN([C@H](C)c2nc(CC)no2)C[C@H]1CC ZINC000105838182 519923172 /nfs/dbraw/zinc/92/31/72/519923172.db2.gz COKSLAHMRBHTGH-ZIAGYGMSSA-N 0 1 310.442 2.126 10 0 DEAEMN CCCCNC(=O)NC(=O)CN[C@H](C)c1ccc(F)c(F)c1 ZINC000007541065 520638036 /nfs/dbraw/zinc/63/80/36/520638036.db2.gz LEBRSNHHRVXJIO-SNVBAGLBSA-N 0 1 313.348 2.241 10 0 DEAEMN 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314.389 2.101 10 0 DEAEMN CCS(=O)(=O)CCCCCN1CCC(c2cc[nH]n2)CC1 ZINC000190496456 535616961 /nfs/dbraw/zinc/61/69/61/535616961.db2.gz AIYIYNZBWVJZSP-UHFFFAOYSA-N 0 1 313.467 2.194 10 0 DEAEMN CCn1nccc1N1CCC[C@H](N[C@H](C)c2ccoc2)C1=O ZINC000188571076 535872546 /nfs/dbraw/zinc/87/25/46/535872546.db2.gz LLWKOZWKIWVWDF-OCCSQVGLSA-N 0 1 302.378 2.342 10 0 DEAEMN CNc1ncc(C(=O)N[C@H]2CCN(C)[C@H]2c2ccccc2)s1 ZINC000247816559 536424225 /nfs/dbraw/zinc/42/42/25/536424225.db2.gz WVRAJUABNJNXMR-JSGCOSHPSA-N 0 1 316.430 2.360 10 0 DEAEMN COc1ccc([C@H](C)N[C@H](C)C(=O)NC[C@H]2CCCO2)cc1F ZINC000247003806 536905296 /nfs/dbraw/zinc/90/52/96/536905296.db2.gz ODVUZXQCFLGPQA-OUCADQQQSA-N 0 1 324.396 2.169 10 0 DEAEMN C[C@H]1CN(Cc2cnc(N)s2)CC[C@H]1NC(=O)C(C)(C)C ZINC000725271637 563576815 /nfs/dbraw/zinc/57/68/15/563576815.db2.gz JDIPNEQAZWPYCU-CMPLNLGQSA-N 0 1 310.467 2.098 10 0 DEAEMN COc1ncc(CNC/C=C\CNC(=O)OC(C)(C)C)s1 ZINC000310003973 625386316 /nfs/dbraw/zinc/38/63/16/625386316.db2.gz 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/nfs/dbraw/zinc/97/21/02/635972102.db2.gz MFGBQZMLSAINDL-QWQCLYJRSA-N 0 1 324.421 2.071 10 0 DEAEMN CC(C)OCCCNC(=O)C(C#N)C(=O)[C@@H]1C[C@]1(C)C(C)C ZINC000187052326 636884703 /nfs/dbraw/zinc/88/47/03/636884703.db2.gz JSABZLIRWCLGGT-JKIFEVAISA-N 0 1 308.422 2.309 10 0 DEAEMN CCN(C/C=C(/C)C(=O)OC)C[C@@H]1COc2ccccc2O1 ZINC000746500581 638350184 /nfs/dbraw/zinc/35/01/84/638350184.db2.gz XVFIPRQCBYDTMJ-RNQWEJQRSA-N 0 1 305.374 2.268 10 0 DEAEMN COc1ccc(CN[C@@H](C)C(OC)OC)cc1OC(F)F ZINC000079608550 639726315 /nfs/dbraw/zinc/72/63/15/639726315.db2.gz RRYNJYXTSJDSFY-VIFPVBQESA-N 0 1 305.321 2.394 10 0 DEAEMN O=C(c1ccc2[nH]cnc2c1F)N1CCCC[C@@H]1c1nnc[nH]1 ZINC000897877837 640960030 /nfs/dbraw/zinc/96/00/30/640960030.db2.gz ZUMMSNPDLOCKGG-LLVKDONJSA-N 0 1 314.324 2.188 10 0 DEAEMN CCN(C)[C@@H](C(=O)N1CCO[C@@H](C(F)F)C1)c1ccccc1 ZINC000801005522 645329226 /nfs/dbraw/zinc/32/92/26/645329226.db2.gz GHUUTRDHWZKLRA-ZIAGYGMSSA-N 0 1 312.360 2.172 10 0 DEAEMN Cc1nc2ccc(NC(=O)[C@@H]3CCCC34OCCO4)cc2[nH]1 ZINC000806363232 645823008 /nfs/dbraw/zinc/82/30/08/645823008.db2.gz YYMNYCIJRFFJMO-LBPRGKRZSA-N 0 1 301.346 2.353 10 0 DEAEMN Cc1ccc(-c2n[nH]c(NC(=O)Cc3ccc(F)cn3)n2)cc1 ZINC000806384078 645825350 /nfs/dbraw/zinc/82/53/50/645825350.db2.gz QNKOQSBYPKLUGL-UHFFFAOYSA-N 0 1 311.320 2.495 10 0 DEAEMN CCCn1nnc(CN)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000757137833 645928867 /nfs/dbraw/zinc/92/88/67/645928867.db2.gz NSAXDSSSCWALLE-UHFFFAOYSA-N 0 1 323.441 2.261 10 0 DEAEMN COC(=O)c1ccc(CN[C@H](C)[C@H](C)O)c(Br)c1 ZINC000349312480 646461543 /nfs/dbraw/zinc/46/15/43/646461543.db2.gz FLMAKKPRLDCDHA-BDAKNGLRSA-N 0 1 316.195 2.095 10 0 DEAEMN C=CCNC(=S)NCC(C)(C)[N@H+]1CCc2ccccc2C1 ZINC000045711407 646522129 /nfs/dbraw/zinc/52/21/29/646522129.db2.gz WTFAODNANSUIDM-UHFFFAOYSA-N 0 1 303.475 2.473 10 0 DEAEMN CCN1CCN(c2ccc(C(=O)OCCOC(C)C)cc2)CC1 ZINC000157883662 646574296 /nfs/dbraw/zinc/57/42/96/646574296.db2.gz WYPYFNHJRWDUDF-UHFFFAOYSA-N 0 1 320.433 2.410 10 0 DEAEMN COc1cccc(CNC/C=C/CNC(=O)OC(C)(C)C)n1 ZINC000227761069 646606279 /nfs/dbraw/zinc/60/62/79/646606279.db2.gz BUQAXHKBMOEMOZ-AATRIKPKSA-N 0 1 307.394 2.261 10 0 DEAEMN COC[C@@H]1CCCN(Cn2ncc3cc(C(=O)OC)ccc32)C1 ZINC000733182706 648693586 /nfs/dbraw/zinc/69/35/86/648693586.db2.gz AHRNCSMNKPJTMN-CYBMUJFWSA-N 0 1 317.389 2.139 10 0 DEAEMN COC(=O)c1cn(CN2CCC[C@@H]2Cc2ccc(C)cc2)nn1 ZINC000113246102 651676204 /nfs/dbraw/zinc/67/62/04/651676204.db2.gz JKDBVPJIZIPKAF-OAHLLOKOSA-N 0 1 314.389 2.038 10 0 DEAEMN C[C@@H]1[C@H](C)NCCN1S(=O)(=O)/C=C\c1ccc(Cl)cc1 ZINC000379501368 685390987 /nfs/dbraw/zinc/39/09/87/685390987.db2.gz WMJLSMHIVYQHST-DXGKCEBASA-N 0 1 314.838 2.323 10 0 DEAEMN CCS(=O)(=O)CCN(C[C@H]1CCCO1)C1CCC(C)CC1 ZINC000075833930 683938848 /nfs/dbraw/zinc/93/88/48/683938848.db2.gz HNLHIRBGSRUAQG-UYSNPLJNSA-N 0 1 317.495 2.481 10 0 DEAEMN C#CCCN1CCN(c2nc(C)c(CC(C)C)c(C)n2)CC1 ZINC000080226786 683979170 /nfs/dbraw/zinc/97/91/70/683979170.db2.gz BQIMUDRTVFFKRG-UHFFFAOYSA-N 0 1 300.450 2.437 10 0 DEAEMN 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319.478 2.376 10 0 DEAEMN Cc1ccc2nc(CN3CCC[C@@H](Cn4cncn4)C3)cn2c1 ZINC000105919419 194170947 /nfs/dbraw/zinc/17/09/47/194170947.db2.gz PYOYVZUQZWOYIK-OAHLLOKOSA-N 0 1 310.405 2.146 10 0 DEAEMN COCCN(CCOC)c1n[nH]c(=S)n1-c1ccccc1 ZINC000048895601 183694639 /nfs/dbraw/zinc/69/46/39/183694639.db2.gz LAXDOONFNVTQIG-UHFFFAOYSA-N 0 1 308.407 2.029 10 0 DEAEMN Cn1nccc1C1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000109326992 194257960 /nfs/dbraw/zinc/25/79/60/194257960.db2.gz YDOGKBWSIPPFOT-SFHVURJKSA-N 0 1 324.428 2.405 10 0 DEAEMN CN(Cc1nc2cc(N)ccc2[nH]1)Cc1nc2ccc(N)cc2[nH]1 ZINC000059351055 184137212 /nfs/dbraw/zinc/13/72/12/184137212.db2.gz WHUBSGGXYCAUPV-UHFFFAOYSA-N 0 1 321.388 2.236 10 0 DEAEMN CC1(C)CCN(CC(=O)Nc2cccc(C(N)=S)c2)CC1 ZINC000061820043 184188534 /nfs/dbraw/zinc/18/85/34/184188534.db2.gz BKGWNDPIMSUENB-UHFFFAOYSA-N 0 1 305.447 2.381 10 0 DEAEMN O=C(Nc1nc2c(s1)CNCC2)c1cc(F)c(F)c(F)c1 ZINC000063008239 184266002 /nfs/dbraw/zinc/26/60/02/184266002.db2.gz UPIUSTABEZKOIW-UHFFFAOYSA-N 0 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197119151 /nfs/dbraw/zinc/11/91/51/197119151.db2.gz VBOVQQOCMGGTMT-UHFFFAOYSA-N 0 1 311.451 2.452 10 0 DEAEMN CCOc1ccc(OCC(=O)N2[C@H](C)CN(C)C[C@H]2C)cc1 ZINC000155360759 197046737 /nfs/dbraw/zinc/04/67/37/197046737.db2.gz VCDSUZFHJKDHPZ-ZIAGYGMSSA-N 0 1 306.406 2.015 10 0 DEAEMN CCc1nc([C@@H]2CN(C(=O)N[C@@H]3CCCC3(C)C)CCO2)n[nH]1 ZINC000120386616 195155484 /nfs/dbraw/zinc/15/54/84/195155484.db2.gz WBJUVUIWNWGZIF-NWDGAFQWSA-N 0 1 321.425 2.029 10 0 DEAEMN CN(C(=O)CN1CCCC[C@H]1c1nnc[nH]1)C1CCCCC1 ZINC000121797820 195349717 /nfs/dbraw/zinc/34/97/17/195349717.db2.gz WXDSQDGHNJXMOK-AWEZNQCLSA-N 0 1 305.426 2.123 10 0 DEAEMN CC(C)CC(=O)N[C@H]1CCN(Cc2cnc(N)s2)C[C@@H]1C ZINC000725272979 542771058 /nfs/dbraw/zinc/77/10/58/542771058.db2.gz WSPIACOOOMQJDP-AAEUAGOBSA-N 0 1 310.467 2.098 10 0 DEAEMN CC1=CCN(CCNC(=O)NCC2Cc3ccccc3C2)CC1 ZINC000358183529 133126951 /nfs/dbraw/zinc/12/69/51/133126951.db2.gz FGNGUFAOEZICJU-UHFFFAOYSA-N 0 1 313.445 2.353 10 0 DEAEMN 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CC(C)CCO[C@@H]1CCN(C(=O)[C@H]2CCCc3[nH]ncc32)C1 ZINC000134480553 196395497 /nfs/dbraw/zinc/39/54/97/196395497.db2.gz RSPRLKOZMIVURY-KGLIPLIRSA-N 0 1 305.422 2.493 10 0 DEAEMN CC[C@@H]1C[C@H](C(=O)N2CCCC[C@@H]2c2n[nH]c(C)n2)CCO1 ZINC000328665430 287289086 /nfs/dbraw/zinc/28/90/86/287289086.db2.gz CEKMDQDTRYAMLE-MGPQQGTHSA-N 0 1 306.410 2.372 10 0 DEAEMN CO[C@H]1CN(C(=O)c2c[n-]c3nc(C)ccc3c2=O)CC[C@H]1C ZINC000189817828 225064521 /nfs/dbraw/zinc/06/45/21/225064521.db2.gz ARXQRPBXWKTIDG-YGRLFVJLSA-N 0 1 315.373 2.141 10 0 DEAEMN NC(=O)[C@@H]1CN(Cc2cccc(Cl)c2)C[C@H]1C(F)(F)F ZINC000299746512 229388386 /nfs/dbraw/zinc/38/83/86/229388386.db2.gz XWOVEEQLVQVJTG-GHMZBOCLSA-N 0 1 306.715 2.436 10 0 DEAEMN O=C(NCc1cnn(-c2ccccc2)c1)c1[nH]nc2c1CCCC2 ZINC000119864317 424852966 /nfs/dbraw/zinc/85/29/66/424852966.db2.gz AGBNEFLRRKLXEM-UHFFFAOYSA-N 0 1 321.384 2.404 10 0 DEAEMN CCNc1ncc(C(=O)Nc2cccc(-c3nnc[nH]3)c2)s1 ZINC000362870838 424853927 /nfs/dbraw/zinc/85/39/27/424853927.db2.gz JBEYDFZAJBTGNA-UHFFFAOYSA-N 0 1 314.374 2.612 10 0 DEAEMN O=C([O-])C[C@H]1CSCC[N@H+]1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000390776118 424917878 /nfs/dbraw/zinc/91/78/78/424917878.db2.gz FPCOQKHKBBHZCW-CVEARBPZSA-N 0 1 320.458 2.153 10 0 DEAEMN O=C([O-])C[C@H]1CSCCN1[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000390776118 424917880 /nfs/dbraw/zinc/91/78/80/424917880.db2.gz FPCOQKHKBBHZCW-CVEARBPZSA-N 0 1 320.458 2.153 10 0 DEAEMN O=C([O-])C[C@H]1CSCCN1[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000390776118 424917881 /nfs/dbraw/zinc/91/78/81/424917881.db2.gz FPCOQKHKBBHZCW-CVEARBPZSA-N 0 1 320.458 2.153 10 0 DEAEMN [NH3+]CC1(CCNC(=O)c2cc(Br)ccc2[O-])CC1 ZINC000404697238 424928228 /nfs/dbraw/zinc/92/82/28/424928228.db2.gz TVCNZCUTIKWGBS-UHFFFAOYSA-N 0 1 313.195 2.014 10 0 DEAEMN CSc1nc2ncnc(N3CCN4CCCC[C@@H]4C3)c2s1 ZINC000301233163 274190055 /nfs/dbraw/zinc/19/00/55/274190055.db2.gz KHXBALJBHZRZFZ-SNVBAGLBSA-N 0 1 321.475 2.483 10 0 DEAEMN CCN(CCNS(=O)(=O)c1cccc(Cl)c1C)C1CC1 ZINC000102183966 276131212 /nfs/dbraw/zinc/13/12/12/276131212.db2.gz JMFKWOLBOWTQSM-UHFFFAOYSA-N 0 1 316.854 2.411 10 0 DEAEMN CCN(CC)[C@@H](CNC(=O)N1CCOCC[C@@H]1C)c1ccco1 ZINC000374992464 279146241 /nfs/dbraw/zinc/14/62/41/279146241.db2.gz YMEUGONVAZYMHW-GJZGRUSLSA-N 0 1 323.437 2.483 10 0 DEAEMN O=C(c1ccc(-n2cccn2)cc1)N1CCCC[C@@H]1c1nnc[nH]1 ZINC000181181941 280178282 /nfs/dbraw/zinc/17/82/82/280178282.db2.gz ZPCCOTPSBXZBFU-OAHLLOKOSA-N 0 1 322.372 2.358 10 0 DEAEMN CCN(Cc1ccccc1)C(=O)NCCCCN1CCOCC1 ZINC000128704763 281892631 /nfs/dbraw/zinc/89/26/31/281892631.db2.gz MWPDNOWKGIWOFP-UHFFFAOYSA-N 0 1 319.449 2.331 10 0 DEAEMN Cn1cc([C@H]2CCCN2C(=O)N[C@@H]2CCCc3cn[nH]c32)cn1 ZINC000269027521 294296687 /nfs/dbraw/zinc/29/66/87/294296687.db2.gz KVVIVWUUERBHEL-ZIAGYGMSSA-N 0 1 314.393 2.067 10 0 DEAEMN C[C@@H]1CN2CCC[C@@H]2CN1C(=O)c1snnc1C(C)(C)C ZINC000189008800 297095933 /nfs/dbraw/zinc/09/59/33/297095933.db2.gz UCNKBJWKRWBZOR-GHMZBOCLSA-N 0 1 308.451 2.144 10 0 DEAEMN C[C@H](C(=O)N1c2ccccc2CC[C@@H]1C)N(C)CC1(CO)CC1 ZINC000186761858 298113434 /nfs/dbraw/zinc/11/34/34/298113434.db2.gz GWWGOWIIRLFHFQ-LSDHHAIUSA-N 0 1 316.445 2.447 10 0 DEAEMN Cc1cnc(C(=O)N2CCC[C@H]2C[NH+]2CCCCC2)c([O-])c1 ZINC000408368467 302332743 /nfs/dbraw/zinc/33/27/43/302332743.db2.gz IMBBYVVJFMWLII-AWEZNQCLSA-N 0 1 303.406 2.186 10 0 DEAEMN C[C@@H](C(=O)N[C@H]1CCCC[C@H]1C)[N@H+]1CCC[C@H](CC(=O)[O-])C1 ZINC000577340505 326358098 /nfs/dbraw/zinc/35/80/98/326358098.db2.gz IAWNGGRHWSPJFB-BARDWOONSA-N 0 1 310.438 2.257 10 0 DEAEMN CCN(Cc1ccccc1)C(=O)C[N@H+]1C[C@@H](C(=O)[O-])CC[C@@H]1C ZINC000397498833 337265546 /nfs/dbraw/zinc/26/55/46/337265546.db2.gz PVJNMTHWNWXUIY-HOCLYGCPSA-N 0 1 318.417 2.220 10 0 DEAEMN C[C@H]1CC[N@H+](Cc2ccc(Br)cn2)C[C@H]1C(=O)[O-] ZINC000583812231 337336548 /nfs/dbraw/zinc/33/65/48/337336548.db2.gz YGTMYRFSSCMWRE-JOYOIKCWSA-N 0 1 313.195 2.387 10 0 DEAEMN C[C@H]1CC[N@@H+](Cc2ccc(Br)cn2)C[C@H]1C(=O)[O-] ZINC000583812231 337336549 /nfs/dbraw/zinc/33/65/49/337336549.db2.gz YGTMYRFSSCMWRE-JOYOIKCWSA-N 0 1 313.195 2.387 10 0 DEAEMN CCCCc1nc(CN2CCN(CCOCC)[C@H](CC)C2)no1 ZINC000106116643 521298402 /nfs/dbraw/zinc/29/84/02/521298402.db2.gz OENSYNKVBHZZIP-OAHLLOKOSA-N 0 1 324.469 2.345 10 0 DEAEMN Cc1nc([C@@H]2CCCCN2CC(=O)N2C[C@@H](C)C[C@H](C)C2)n[nH]1 ZINC000328669062 534555512 /nfs/dbraw/zinc/55/55/12/534555512.db2.gz FNDSHLFCCXZFSV-YDHLFZDLSA-N 0 1 319.453 2.145 10 0 DEAEMN CN(C)[C@H](Cc1ccccc1)C(=O)N(C)CCc1nccs1 ZINC000156614644 522090170 /nfs/dbraw/zinc/09/01/70/522090170.db2.gz CSWOZOKDEWTWHI-OAHLLOKOSA-N 0 1 317.458 2.317 10 0 DEAEMN CC[C@@H]1CN(C(=O)Cc2ccccc2Cl)CCN1CCOC ZINC000117305615 523391312 /nfs/dbraw/zinc/39/13/12/523391312.db2.gz ZQOCVULURVOJCG-OAHLLOKOSA-N 0 1 324.852 2.452 10 0 DEAEMN CN1CCN(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)CC1 ZINC000090505065 523923369 /nfs/dbraw/zinc/92/33/69/523923369.db2.gz VBYDQSJJOWUWKL-UHFFFAOYSA-N 0 1 320.396 2.342 10 0 DEAEMN Cc1ccc(NC(=O)CN2C[C@H](C(N)=O)CC[C@H]2C)cc1Cl 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CC(C)c1nnc(CN2CCN(C3CCOCC3)C[C@H]2C)s1 ZINC000450875646 534974832 /nfs/dbraw/zinc/97/48/32/534974832.db2.gz FXWIUWRVKWAQKA-CYBMUJFWSA-N 0 1 324.494 2.347 10 0 DEAEMN CC(C)CN1CCN(c2nc(Cl)nc(OC(C)C)n2)CC1 ZINC000061542721 535107288 /nfs/dbraw/zinc/10/72/88/535107288.db2.gz QIHNHCGJYZMYBL-UHFFFAOYSA-N 0 1 313.833 2.090 10 0 DEAEMN CC[C@@H]1CN(C(=O)[C@H](C)c2cccc(F)c2)CCN1C[C@H](C)O ZINC000247014649 535836730 /nfs/dbraw/zinc/83/67/30/535836730.db2.gz WKIFFASWJGSQLK-JJRVBVJISA-N 0 1 322.424 2.233 10 0 DEAEMN CC(C)[C@@]1(CO)C[C@H]1CN1CCN(C(=O)OC(C)(C)C)CC1 ZINC000685960732 563961446 /nfs/dbraw/zinc/96/14/46/563961446.db2.gz AUIDQLXODYEFCG-YOEHRIQHSA-N 0 1 312.454 2.194 10 0 DEAEMN COc1ccc([C@@H]2C[N@@H+](C)C[C@H]2C(=O)[O-])cc1Br ZINC000757194252 623242710 /nfs/dbraw/zinc/24/27/10/623242710.db2.gz ZWOCMFCHSYOFLJ-VHSXEESVSA-N 0 1 314.179 2.188 10 0 DEAEMN C[C@@H](NCC(=O)NC(C)(C)C)c1ccc(N2CCCC2=O)cc1 ZINC000177766798 623895581 /nfs/dbraw/zinc/89/55/81/623895581.db2.gz GZKOACSVHWQALH-CYBMUJFWSA-N 0 1 317.433 2.379 10 0 DEAEMN COc1ccc([C@@H](C)NC(=O)Cc2csc(CN)n2)cc1 ZINC000071696281 624141562 /nfs/dbraw/zinc/14/15/62/624141562.db2.gz NUJVHWRGXLNEIW-SNVBAGLBSA-N 0 1 305.403 2.030 10 0 DEAEMN C[C@@H](NC(=O)c1ccc2nc(Cl)ccc2c1)c1nnc[nH]1 ZINC000176746617 625054365 /nfs/dbraw/zinc/05/43/65/625054365.db2.gz KCLZUVMSDXSVFN-MRVPVSSYSA-N 0 1 301.737 2.497 10 0 DEAEMN COC1(C(=O)OC[C@H]2CN(CC(C)C)CCO2)CCCCC1 ZINC000187585614 625146758 /nfs/dbraw/zinc/14/67/58/625146758.db2.gz SCZFOJJRCNXYBJ-OAHLLOKOSA-N 0 1 313.438 2.236 10 0 DEAEMN O=C(Nc1cccc(-c2nnc[nH]2)c1)c1cc2c([nH]c1=O)CCC2 ZINC000733979722 633310694 /nfs/dbraw/zinc/31/06/94/633310694.db2.gz CZPVACZZPPBHCL-UHFFFAOYSA-N 0 1 321.340 2.313 10 0 DEAEMN CC(C)OCCCNC(=O)C(C#N)C(=O)[C@H]1C[C@]1(C)C(C)C ZINC000187052290 636885098 /nfs/dbraw/zinc/88/50/98/636885098.db2.gz JSABZLIRWCLGGT-CKEIUWERSA-N 0 1 308.422 2.309 10 0 DEAEMN CCOC(=O)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000749051596 638611820 /nfs/dbraw/zinc/61/18/20/638611820.db2.gz FWWGQFASZWJPOV-UHFFFAOYSA-N 0 1 315.251 2.473 10 0 DEAEMN CC[C@@H](Cc1ccccc1C)C(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000900391691 642352115 /nfs/dbraw/zinc/35/21/15/642352115.db2.gz VGKJIBZITVPYRL-DZGCQCFKSA-N 0 1 313.405 2.441 10 0 DEAEMN CN1C[C@H](O)C[C@]1(C)C(=O)N[C@@H]1CCCCc2ccccc21 ZINC000900484611 642384453 /nfs/dbraw/zinc/38/44/53/642384453.db2.gz MTGFACWWRRQMHU-QGPMSJSTSA-N 0 1 302.418 2.025 10 0 DEAEMN Cc1cc([C@H]2CCCN(C(=O)c3ncccc3N(C)C)C2)n[nH]1 ZINC000908042314 644732029 /nfs/dbraw/zinc/73/20/29/644732029.db2.gz OVUMAFBGVGPFQL-ZDUSSCGKSA-N 0 1 313.405 2.199 10 0 DEAEMN O=C(Nc1cnn([C@@H]2CCCCO2)c1)[C@H](C1CC1)N1CCCC1 ZINC000912570495 646105706 /nfs/dbraw/zinc/10/57/06/646105706.db2.gz SZRISAMUERHJSS-HOTGVXAUSA-N 0 1 318.421 2.395 10 0 DEAEMN Cc1[nH]ncc1CCCNC(=O)N[C@@H]1COc2ccccc21 ZINC000058482878 646552427 /nfs/dbraw/zinc/55/24/27/646552427.db2.gz PRXHJYXQGSAORA-CQSZACIVSA-N 0 1 300.362 2.084 10 0 DEAEMN CCOCCOC(=O)c1ccc(N2CCN(CC)CC2)cc1 ZINC000157883979 646574732 /nfs/dbraw/zinc/57/47/32/646574732.db2.gz SLIHSPOMDDDXBH-UHFFFAOYSA-N 0 1 306.406 2.022 10 0 DEAEMN O[C@]12CCCC[C@H]1CN(c1nc(Cl)nc3[nH]cnc31)CC2 ZINC000228604868 646634112 /nfs/dbraw/zinc/63/41/12/646634112.db2.gz UATIYYQYPWEVFQ-XPTSAGLGSA-N 0 1 307.785 2.138 10 0 DEAEMN CC(C)Cn1ccnc1NC(=O)c1nnc2ccccc2c1O ZINC000171868140 646716177 /nfs/dbraw/zinc/71/61/77/646716177.db2.gz CPJFESIDVDPUEH-UHFFFAOYSA-N 0 1 311.345 2.028 10 0 DEAEMN CC(C)C[C@@H]1CC(=O)N(CN2CCC(Cn3cccn3)CC2)C1 ZINC000174079460 646789853 /nfs/dbraw/zinc/78/98/53/646789853.db2.gz UJEJSTDOFZOOOJ-QGZVFWFLSA-N 0 1 318.465 2.447 10 0 DEAEMN CC(C)Cn1cc(C(=O)OC[C@@H]2CN(CC(C)C)CCO2)cn1 ZINC000181624874 648712563 /nfs/dbraw/zinc/71/25/63/648712563.db2.gz MWAMQEMGLYLVOA-INIZCTEOSA-N 0 1 323.437 2.053 10 0 DEAEMN C[C@@H](CN(C)C(=O)c1ccc(-c2ccccc2)n1C)c1nn[nH]n1 ZINC000183437335 649073085 /nfs/dbraw/zinc/07/30/85/649073085.db2.gz JESGHGQFVXZZJH-LBPRGKRZSA-N 0 1 324.388 2.081 10 0 DEAEMN 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10 0 DEAEMN CCc1noc(C)c1NC(=O)CSc1n[nH]c(=S)s1 ZINC000127025389 684159527 /nfs/dbraw/zinc/15/95/27/684159527.db2.gz BWGWKEYNMDQZRN-UHFFFAOYSA-N 0 1 316.433 2.416 10 0 DEAEMN CCCn1c(=O)[nH]nc1SCc1cc(Br)no1 ZINC000383978398 685409153 /nfs/dbraw/zinc/40/91/53/685409153.db2.gz ZOANLRBTYWXCEV-UHFFFAOYSA-N 0 1 319.184 2.437 10 0 DEAEMN Cc1nnsc1CN[C@H](C)[C@H](C)NC(=O)OC(C)(C)C ZINC000384189310 685410170 /nfs/dbraw/zinc/41/01/70/685410170.db2.gz USGVUGHRPIIBLJ-BDAKNGLRSA-N 0 1 300.428 2.238 10 0 DEAEMN CC(C)CN1CCO[C@H](COC(=O)c2cc(C(C)C)nn2C)C1 ZINC000080292801 683980315 /nfs/dbraw/zinc/98/03/15/683980315.db2.gz ZWZKWOJXEFYSDS-AWEZNQCLSA-N 0 1 323.437 2.057 10 0 DEAEMN O=C(c1nnc2ccccc2c1O)N1CCC[C@H]1c1ccco1 ZINC000116453813 684064794 /nfs/dbraw/zinc/06/47/94/684064794.db2.gz UFJHCVMAROZJJH-ZDUSSCGKSA-N 0 1 309.325 2.493 10 0 DEAEMN C[C@H](C1CC1)n1nccc1NC(=O)c1nnc2ccccc2c1O ZINC000118328244 684070856 /nfs/dbraw/zinc/07/08/56/684070856.db2.gz SWLPDHIXNSBHSQ-SNVBAGLBSA-N 0 1 323.356 2.343 10 0 DEAEMN C[C@@H](NS(=O)(=O)C=Cc1ccc(Cl)cc1)c1nnc[nH]1 ZINC000128922733 684174790 /nfs/dbraw/zinc/17/47/90/684174790.db2.gz FPNQASXFLDAXAW-XCODYQFDSA-N 0 1 312.782 2.109 10 0 DEAEMN C[C@H](NC(=O)c1cnccc1N)c1ccc(N2CCCC2=O)cc1 ZINC000187543245 684340113 /nfs/dbraw/zinc/34/01/13/684340113.db2.gz MALXYJGTTJDALP-LBPRGKRZSA-N 0 1 324.384 2.282 10 0 DEAEMN Cc1[nH]nc2cc(NC(=O)[C@@H]3CC(c4cccnc4)=NO3)ccc12 ZINC000189938616 684392530 /nfs/dbraw/zinc/39/25/30/684392530.db2.gz LPYYTRJFGZUCJW-INIZCTEOSA-N 0 1 321.340 2.398 10 0 DEAEMN C[C@H]1CN=C(N2CCN(C[C@H](O)CC3CCCC3)CC2)S1 ZINC000190895491 684417249 /nfs/dbraw/zinc/41/72/49/684417249.db2.gz SQZCGNHNAOPCOK-DZGCQCFKSA-N 0 1 311.495 2.037 10 0 DEAEMN C[C@@H](O)C[N@H+]1CCN(Cc2c([O-])ccc(Cl)c2F)C[C@@H]1C ZINC000191335771 684426136 /nfs/dbraw/zinc/42/61/36/684426136.db2.gz LAUOJMJXERZDNQ-WDEREUQCSA-N 0 1 316.804 2.072 10 0 DEAEMN CC(C)Nc1ncnc2c1ncn2C[N@H+]1CCSC[C@H](C)C1 ZINC000192180152 684443460 /nfs/dbraw/zinc/44/34/60/684443460.db2.gz 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/nfs/dbraw/zinc/20/10/08/777201008.db2.gz MLLPRBLGBQXOFD-VIFPVBQESA-N 0 1 304.481 2.481 10 0 DEAEMN Cc1noc(C)c1CNC[C@](C)(O)C(F)(F)C(F)(F)F ZINC000724026249 777225027 /nfs/dbraw/zinc/22/50/27/777225027.db2.gz XRFZPLPJXSPZLH-VIFPVBQESA-N 0 1 302.243 2.330 10 0 DEAEMN Cn1ccc(CN[C@H]2CN(C(=O)OC(C)(C)C)CC2(C)C)n1 ZINC000721844194 780253203 /nfs/dbraw/zinc/25/32/03/780253203.db2.gz DAKPRZOYSZQLAR-ZDUSSCGKSA-N 0 1 308.426 2.155 10 0 DEAEMN CCOC(CC(=O)NC[C@@H]1CCN1Cc1ccccc1)OCC ZINC000715714911 792508055 /nfs/dbraw/zinc/50/80/55/792508055.db2.gz ZJPIRAZBOIGVLK-INIZCTEOSA-N 0 1 320.433 2.166 10 0 DEAEMN C[C@@H](NCCn1cc(Br)cn1)c1ccns1 ZINC000716024369 792552717 /nfs/dbraw/zinc/55/27/17/792552717.db2.gz UNKGBCLDGQLBBQ-MRVPVSSYSA-N 0 1 301.213 2.453 10 0 DEAEMN CCc1nnc(C[NH2+][C@H]2C[C@@H](C)CN(C(=O)OC(C)(C)C)C2)[nH]1 ZINC000401796580 801852787 /nfs/dbraw/zinc/85/27/87/801852787.db2.gz JVJYDGNNVVUKHK-NEPJUHHUSA-N 0 1 323.441 2.102 10 0 DEAEMN Cc1nnc([C@H](C)N[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2(C)C)[nH]1 ZINC000404801597 802031930 /nfs/dbraw/zinc/03/19/30/802031930.db2.gz KHIPJTKWDFNXQT-ZMLRMANQSA-N 0 1 323.441 2.456 10 0 DEAEMN C[C@H](NCc1cnc(-c2ccccc2)[nH]1)c1nnnn1C1CC1 ZINC000191821965 1081404624 /nfs/dbraw/zinc/40/46/24/1081404624.db2.gz XOOQYWYSVQKQSF-NSHDSACASA-N 0 1 309.377 2.249 10 0 DEAEMN Cn1ncc(Br)c1CNC[C@@H]1C[C@@H]2CCC[C@@H]2O1 ZINC000720837572 1086205781 /nfs/dbraw/zinc/20/57/81/1086205781.db2.gz PSVREADBJMDFEN-KWBADKCTSA-N 0 1 314.227 2.230 10 0 DEAEMN OC[C@@H]1CCCN(Cc2cccc(Br)c2)[C@@H]1CO ZINC000709804936 1086684728 /nfs/dbraw/zinc/68/47/28/1086684728.db2.gz SKGDZBYFPJQLBZ-GXTWGEPZSA-N 0 1 314.223 2.014 10 0 DEAEMN C[C@@H]1[C@@H](NC(=O)c2sccc2Br)CCN1C ZINC000719385997 1089054644 /nfs/dbraw/zinc/05/46/44/1089054644.db2.gz QRRXHZOOIXGYFE-APPZFPTMSA-N 0 1 303.225 2.333 10 0 DEAEMN CC(C)CN1CCO[C@H](COC(=O)c2ccc3c(c2)CCO3)C1 ZINC000097211380 1089487136 /nfs/dbraw/zinc/48/71/36/1089487136.db2.gz VGEHLHGKCMEBBA-INIZCTEOSA-N 0 1 319.401 2.135 10 0 DEAEMN C[C@@H](CS(C)(=O)=O)NC1=N[C@@]2(CS1)CCC[C@@H](C)C2 ZINC000081904887 192336893 /nfs/dbraw/zinc/33/68/93/192336893.db2.gz LCJVCINLPZIYIH-MDZLAQPJSA-N 0 1 304.481 2.061 10 0 DEAEMN CN[C@H](CS(=O)(=O)c1cccs1)c1ccc(OC)cc1 ZINC000081926400 192340239 /nfs/dbraw/zinc/34/02/39/192340239.db2.gz CBNDSWIPEHWVRC-CYBMUJFWSA-N 0 1 311.428 2.491 10 0 DEAEMN Cn1cc(CCN2C[C@@H](c3ccccc3)OCC2(C)C)nn1 ZINC000625134623 365654736 /nfs/dbraw/zinc/65/47/36/365654736.db2.gz QXAVQRINIPRDLO-INIZCTEOSA-N 0 1 300.406 2.210 10 0 DEAEMN CCOCCN1CCN(C(=O)NCC2(C3CC3)CC2)C[C@H]1CC ZINC000152323972 282141106 /nfs/dbraw/zinc/14/11/06/282141106.db2.gz MMJVWKLOMXHIHJ-MRXNPFEDSA-N 0 1 323.481 2.319 10 0 DEAEMN COc1cc(OC)cc([C@@H]2CCN(CC(=O)N(C)C3CC3)C2)c1 ZINC000083403119 185222269 /nfs/dbraw/zinc/22/22/69/185222269.db2.gz KVWMBWUPEWRKSI-CYBMUJFWSA-N 0 1 318.417 2.114 10 0 DEAEMN O=S(=O)(NCCc1cnc[nH]1)c1cc(Cl)cc(Cl)c1 ZINC000087545426 185228217 /nfs/dbraw/zinc/22/82/17/185228217.db2.gz GLUMBEPSYUAQHN-UHFFFAOYSA-N 0 1 320.201 2.238 10 0 DEAEMN NNc1cncc(NCc2ccc(Br)s2)n1 ZINC000087880166 185234323 /nfs/dbraw/zinc/23/43/23/185234323.db2.gz RIBPCAJFHWINNS-UHFFFAOYSA-N 0 1 300.185 2.198 10 0 DEAEMN COCCNCc1cccc(F)c1OCCOC(F)(F)F ZINC000165675402 197680136 /nfs/dbraw/zinc/68/01/36/197680136.db2.gz AMMHXPMESZUYGH-UHFFFAOYSA-N 0 1 311.275 2.477 10 0 DEAEMN Cn1cnc(N)c1S(=O)(=O)Nc1ccc2sccc2c1 ZINC000088119216 185239990 /nfs/dbraw/zinc/23/99/90/185239990.db2.gz CNBWVYGKZDVTDM-UHFFFAOYSA-N 0 1 308.388 2.018 10 0 DEAEMN CCCCS(=O)(=O)C[C@H](NC)c1ccc(OC)c(OC)c1 ZINC000081973539 192348590 /nfs/dbraw/zinc/34/85/90/192348590.db2.gz ABYRKLMYQDKHPV-ZDUSSCGKSA-N 0 1 315.435 2.179 10 0 DEAEMN CC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(CNC)o2)[C@@H]1C ZINC000088551520 185257438 /nfs/dbraw/zinc/25/74/38/185257438.db2.gz FUMUVRCJNQESAA-WZRBSPASSA-N 0 1 300.424 2.102 10 0 DEAEMN CCNCc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC)o1 ZINC000088543657 185256588 /nfs/dbraw/zinc/25/65/88/185256588.db2.gz VKKXHQRAKYZKMI-LBPRGKRZSA-N 0 1 300.424 2.342 10 0 DEAEMN C[C@@H]1CC[C@H](C)CN1CC(=O)Nc1ccc(C(N)=S)cc1 ZINC000088704716 185262717 /nfs/dbraw/zinc/26/27/17/185262717.db2.gz XAAQYXYWJAIQRW-NWDGAFQWSA-N 0 1 305.447 2.380 10 0 DEAEMN CCC1(C)CCN(S(=O)(=O)c2ccc(CNC)o2)CC1 ZINC000088550727 185257626 /nfs/dbraw/zinc/25/76/26/185257626.db2.gz SAHVQOOGGOYCRV-UHFFFAOYSA-N 0 1 300.424 2.200 10 0 DEAEMN CCC(CC)NC(=O)[C@H](C)N1C[C@H](CO)[C@H](c2ccsc2)C1 ZINC000188088660 282211002 /nfs/dbraw/zinc/21/10/02/282211002.db2.gz JFJJTSHFKIDMQB-BJJXKVORSA-N 0 1 324.490 2.449 10 0 DEAEMN O=S(=O)(c1ccc(NCc2cnc[nH]2)cc1)C(F)(F)F ZINC000088751310 185263975 /nfs/dbraw/zinc/26/39/75/185263975.db2.gz BVOXDDXFZAXCAD-UHFFFAOYSA-N 0 1 305.281 2.315 10 0 DEAEMN O=S(=O)(NCc1cnc[nH]1)c1ccc2nc(Cl)ccc2c1 ZINC000088750987 185264010 /nfs/dbraw/zinc/26/40/10/185264010.db2.gz JEEQUXKMQASOKP-UHFFFAOYSA-N 0 1 322.777 2.090 10 0 DEAEMN c1ccc2[nH]c(C3CN(CCOC4CCOCC4)C3)nc2c1 ZINC000625262192 365701448 /nfs/dbraw/zinc/70/14/48/365701448.db2.gz SZUZSFJJEBIXTI-UHFFFAOYSA-N 0 1 301.390 2.158 10 0 DEAEMN CN1C(=O)CC[C@H](NCc2[nH]c3ccccc3c2Cl)C1=O ZINC000090027311 185279056 /nfs/dbraw/zinc/27/90/56/185279056.db2.gz JNUZUROPZVOSEG-NSHDSACASA-N 0 1 305.765 2.058 10 0 DEAEMN COc1ccc2c(c1)CC[C@H](S(=O)(=O)C1CCCC1)[C@@H]2N ZINC000081988636 192350961 /nfs/dbraw/zinc/35/09/61/192350961.db2.gz VHHOAPGJIFAKND-JKSUJKDBSA-N 0 1 309.431 2.367 10 0 DEAEMN CN(c1cc[nH+]c2cc(Cl)ccc21)[C@H]1COC[C@@H]1C(=O)[O-] ZINC000090388360 185293978 /nfs/dbraw/zinc/29/39/78/185293978.db2.gz ZHDPISDKTABIQD-FZMZJTMJSA-N 0 1 306.749 2.424 10 0 DEAEMN C[N@@H+](Cc1cccc(C(F)(F)F)c1)[C@@H]1COC[C@@H]1C(=O)[O-] ZINC000090424605 185295585 /nfs/dbraw/zinc/29/55/85/185295585.db2.gz CONFGEYNCJRVBX-NWDGAFQWSA-N 0 1 303.280 2.237 10 0 DEAEMN Cc1cc(NS(=O)(=O)c2c[nH]c3ccc(N)cc32)ccn1 ZINC000092348767 185313525 /nfs/dbraw/zinc/31/35/25/185313525.db2.gz KFDUEOMNFNOFMH-UHFFFAOYSA-N 0 1 302.359 2.254 10 0 DEAEMN CC(C)(C)OC(=O)CSc1cc(NN)nc(C(C)(C)C)n1 ZINC000167024411 197703217 /nfs/dbraw/zinc/70/32/17/197703217.db2.gz IBGWIZRBVBXYLN-UHFFFAOYSA-N 0 1 312.439 2.494 10 0 DEAEMN CCN(CC)C(=O)[C@H]1CCCN1Cc1ccc(NC(C)=O)cc1 ZINC000092510157 185323316 /nfs/dbraw/zinc/32/33/16/185323316.db2.gz SGRFHXBSSZWMSL-QGZVFWFLSA-N 0 1 317.433 2.478 10 0 DEAEMN Cc1cc(C)n2c(CN3CCC(n4ccnc4)CC3)cnc2n1 ZINC000092648658 185331441 /nfs/dbraw/zinc/33/14/41/185331441.db2.gz OEXBAQHFLCQJBA-UHFFFAOYSA-N 0 1 310.405 2.380 10 0 DEAEMN O=C([O-])c1cn(C2C[NH+]([C@@H](c3cccs3)C3CC3)C2)nn1 ZINC000092699456 185333845 /nfs/dbraw/zinc/33/38/45/185333845.db2.gz NMBCGXNZCZYLOR-CYBMUJFWSA-N 0 1 304.375 2.046 10 0 DEAEMN CC(C)(C)NC(=O)CN1CCC(O)(Cc2cccc(F)c2)CC1 ZINC000186920927 282285888 /nfs/dbraw/zinc/28/58/88/282285888.db2.gz FOIXBJCJBDUOMG-UHFFFAOYSA-N 0 1 322.424 2.110 10 0 DEAEMN CCc1ccccc1OCC(=O)N1CCN2CCCC[C@H]2C1 ZINC000195039772 282367102 /nfs/dbraw/zinc/36/71/02/282367102.db2.gz QXPYQOMOZILBCR-INIZCTEOSA-N 0 1 302.418 2.325 10 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CCC[N@@H+](CC(=O)[O-])[C@@H]1CCCN(c2ccc(F)cc2C)C1=O ZINC000364177966 521561785 /nfs/dbraw/zinc/56/17/85/521561785.db2.gz BXJBVEIJMDAVBC-OAHLLOKOSA-N 0 1 322.380 2.426 10 0 DEAEMN O=C(c1cc(=O)[nH]c2ccccc21)N1CCN2CCCC[C@H]2C1 ZINC000195094695 534669762 /nfs/dbraw/zinc/66/97/62/534669762.db2.gz ZFEFXLYSDOQIKH-ZDUSSCGKSA-N 0 1 311.385 2.251 10 0 DEAEMN Cc1ccccc1OCCCN1CCN(c2cccnn2)CC1 ZINC000170648673 525290000 /nfs/dbraw/zinc/29/00/00/525290000.db2.gz JPGNWZBRHPPQCC-UHFFFAOYSA-N 0 1 312.417 2.376 10 0 DEAEMN Cc1ccnc(C2CCN([C@@H](C)C(=O)N(C)C(C)C)CC2)n1 ZINC000363807082 525641471 /nfs/dbraw/zinc/64/14/71/525641471.db2.gz TYOMZWOOUTVMOM-AWEZNQCLSA-N 0 1 304.438 2.220 10 0 DEAEMN CCCN1CCC[C@H]1C(=O)Nc1ccc(C(=O)OC)c(OC)c1 ZINC000358005775 534902783 /nfs/dbraw/zinc/90/27/83/534902783.db2.gz ZMLCLHRVIDRLIM-AWEZNQCLSA-N 0 1 320.389 2.295 10 0 DEAEMN c1nnc([C@H](NCCO[C@H]2CCCCO2)c2ccccc2)[nH]1 ZINC000365340834 526605074 /nfs/dbraw/zinc/60/50/74/526605074.db2.gz BSVPWEGRQMOBJN-LSDHHAIUSA-N 0 1 302.378 2.027 10 0 DEAEMN O=C(Nc1cccc(-c2nnc[nH]2)c1)c1cncc(Cl)n1 ZINC000368462146 527313138 /nfs/dbraw/zinc/31/31/38/527313138.db2.gz MJGDYZMTZKMNRU-UHFFFAOYSA-N 0 1 300.709 2.167 10 0 DEAEMN CC(C)(C)c1noc(CCc2nc(C3(N)CCCC3)no2)n1 ZINC000261877001 534937486 /nfs/dbraw/zinc/93/74/86/534937486.db2.gz VVVVRJKUAHAJGY-UHFFFAOYSA-N 0 1 305.382 2.263 10 0 DEAEMN CC(=O)c1csc(C(=O)N2CCC[C@H](c3nc[nH]n3)C2)c1 ZINC000374533583 534941678 /nfs/dbraw/zinc/94/16/78/534941678.db2.gz HRQWDSOCZDZHEL-JTQLQIEISA-N 0 1 304.375 2.089 10 0 DEAEMN CC(C)c1[nH]ncc1C(=O)Nc1ccc(N2CCOCC2)cn1 ZINC000188985206 535330045 /nfs/dbraw/zinc/33/00/45/535330045.db2.gz RCUFBBALVPZMQY-UHFFFAOYSA-N 0 1 315.377 2.017 10 0 DEAEMN CC(C)c1nc2c([nH]1)CC[C@H](C(=O)N[C@H]1CCO[C@H](C)C1)C2 ZINC000372444998 535382050 /nfs/dbraw/zinc/38/20/50/535382050.db2.gz CRUQBNFHKIXRDA-AGIUHOORSA-N 0 1 305.422 2.322 10 0 DEAEMN CC[C@H](C)NC(=O)[C@H](C)N1C[C@@H](CO)[C@@H](c2ccsc2)C1 ZINC000249551326 536163787 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2.334 10 0 DEAEMN CC[C@H]1CN(CN2CCOC2=S)CCN1Cc1ccccc1 ZINC000184082611 649233573 /nfs/dbraw/zinc/23/35/73/649233573.db2.gz VACSSBXBBYEAEL-INIZCTEOSA-N 0 1 319.474 2.157 10 0 DEAEMN CCCN(CCc1cccc(F)c1)Cn1cc(C(=O)OC)nn1 ZINC000113246708 651676004 /nfs/dbraw/zinc/67/60/04/651676004.db2.gz ZBWFLUWPGDXBNC-UHFFFAOYSA-N 0 1 320.368 2.116 10 0 DEAEMN Cc1ccc2oc(=O)n(CN3CC[C@@H](c4cnn(C)c4)C3)c2c1 ZINC000116257699 684064226 /nfs/dbraw/zinc/06/42/26/684064226.db2.gz RLBPOSAZGLIGBC-CYBMUJFWSA-N 0 1 312.373 2.083 10 0 DEAEMN CCOCCO[C@H](C)C(=O)O[C@@H]1CCN(Cc2ccccc2)C1 ZINC000117093171 684067348 /nfs/dbraw/zinc/06/73/48/684067348.db2.gz OSQVKTNNNPUPSG-NVXWUHKLSA-N 0 1 321.417 2.246 10 0 DEAEMN COc1ccsc1C(=O)OC[C@@H]1CN(CC(C)C)CCO1 ZINC000118901067 684074017 /nfs/dbraw/zinc/07/40/17/684074017.db2.gz SEAFYWHATYLFOQ-LBPRGKRZSA-N 0 1 313.419 2.270 10 0 DEAEMN CC(C)CN1CCO[C@H](COC(=O)/C=C/c2cncc(F)c2)C1 ZINC000125997250 684150268 /nfs/dbraw/zinc/15/02/68/684150268.db2.gz UBBFWQGHAALVRS-CWDCEQMOSA-N 0 1 322.380 2.134 10 0 DEAEMN CC(C)[C@@H](C(=O)OCc1nnc(C2CC2)n1C)N1CCCCC1 ZINC000132519107 684209721 /nfs/dbraw/zinc/20/97/21/684209721.db2.gz NWJXSLWYQFSDPV-HNNXBMFYSA-N 0 1 320.437 2.246 10 0 DEAEMN C[C@H](NCc1ccc(F)nc1)c1ccc(S(C)(=O)=O)cc1 ZINC000188974221 684369067 /nfs/dbraw/zinc/36/90/67/684369067.db2.gz AEIVPHLTZLSNCM-NSHDSACASA-N 0 1 308.378 2.475 10 0 DEAEMN O=C(CCc1cnc[nH]1)N1CCC[C@H]1C[C@@H](O)c1ccccc1 ZINC000189161115 684374789 /nfs/dbraw/zinc/37/47/89/684374789.db2.gz AUKNTQNJBOPEKO-DLBZAZTESA-N 0 1 313.401 2.457 10 0 DEAEMN Brc1sccc1CNCCO[C@@H]1CCOC1 ZINC000724978405 777548952 /nfs/dbraw/zinc/54/89/52/777548952.db2.gz PNTYYNSNMMUREV-SNVBAGLBSA-N 0 1 306.225 2.406 10 0 DEAEMN O=S(=O)(C=Cc1ccc(F)cc1)Nc1cncc(Cl)n1 ZINC000588589893 777559421 /nfs/dbraw/zinc/55/94/21/777559421.db2.gz BWGBRQCRCBMSMZ-WAYWQWQTSA-N 0 1 313.741 2.104 10 0 DEAEMN CO[C@@]1(CN[C@@H](C)c2ccccc2Cl)CCS(=O)(=O)C1 ZINC000721258967 781018643 /nfs/dbraw/zinc/01/86/43/781018643.db2.gz IXWXVUVCXCVMII-SMDDNHRTSA-N 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