smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1csc(CN2CCCN(Cc3c[nH]cn3)CC2)c1 ZINC000952990669 815096410 /nfs/dbraw/zinc/09/64/10/815096410.db2.gz ZZAVOSWCPJCEBJ-UHFFFAOYSA-N 0 3 276.409 2.179 50 0 CEAAHN COc1cccc(C)c1C(=O)NCCN1CCCCC1 ZINC000824795622 810706109 /nfs/dbraw/zinc/70/61/09/810706109.db2.gz KBYAWLBJUJSQFC-UHFFFAOYSA-N 0 3 276.380 2.219 50 0 CEAAHN c1ncc([C@H]2c3[nH]cnc3CCN2CCc2ccccc2)[nH]1 ZINC000072144714 813263985 /nfs/dbraw/zinc/26/39/85/813263985.db2.gz NSMDYWRZKIOBGD-KRWDZBQOSA-N 0 3 293.374 2.323 50 0 CEAAHN c1ncc([C@@H]2c3[nH]cnc3CCN2CCc2ccccc2)[nH]1 ZINC000072144716 813264088 /nfs/dbraw/zinc/26/40/88/813264088.db2.gz NSMDYWRZKIOBGD-QGZVFWFLSA-N 0 3 293.374 2.323 50 0 CEAAHN CCN1CC[C@H](NCc2cc3ccc(F)cc3[nH]2)C1=O ZINC000585080417 813660688 /nfs/dbraw/zinc/66/06/88/813660688.db2.gz MHZYMCZANAQHLK-ZDUSSCGKSA-N 0 3 275.327 2.017 50 0 CEAAHN C[C@H]1CCCN(CCNc2nc3ccccc3c(=O)[nH]2)C1 ZINC000097995066 230389090 /nfs/dbraw/zinc/38/90/90/230389090.db2.gz QJMWYCOJYZJZKP-LBPRGKRZSA-N 0 3 286.379 2.067 50 0 CEAAHN C[C@](N)(C(=O)N1CC(Oc2ccccc2Cl)C1)C1CC1 ZINC000095996366 185060177 /nfs/dbraw/zinc/06/01/77/185060177.db2.gz FACHZGIRJFDDIO-OAHLLOKOSA-N 0 3 294.782 2.057 50 0 CEAAHN Cc1ccc(C(=O)NC2CC[NH+](C(C)C)CC2)c([O-])c1 ZINC000032740448 361753516 /nfs/dbraw/zinc/75/35/16/361753516.db2.gz WNSRYJTWZCRRGI-UHFFFAOYSA-N 0 3 276.380 2.303 50 0 CEAAHN Cn1cccc1CN(C[C@H](O)COC(C)(C)C)C1CC1 ZINC000036098160 361828128 /nfs/dbraw/zinc/82/81/28/361828128.db2.gz HGOAVNNFPPIACW-HNNXBMFYSA-N 0 3 280.412 2.166 50 0 CEAAHN Brc1ccccc1CNCCn1ccnc1 ZINC000041041724 362014852 /nfs/dbraw/zinc/01/48/52/362014852.db2.gz MJDXPHYFNFNTNG-UHFFFAOYSA-N 0 3 280.169 2.435 50 0 CEAAHN CCOC(=O)N1CCN(C2CCC(C)CC2)CC1 ZINC000003683535 343352313 /nfs/dbraw/zinc/35/23/13/343352313.db2.gz JEKRPWQCBAEVBI-UHFFFAOYSA-N 0 3 254.374 2.339 50 0 CEAAHN C[C@H](C(=O)NC1CC1)N1CC[C@H]2CCCC[C@H]2C1 ZINC000685939506 539305903 /nfs/dbraw/zinc/30/59/03/539305903.db2.gz XROMDXLDNQURPE-UPJWGTAASA-N 0 3 250.386 2.166 50 0 CEAAHN CC(C)C(=O)N1CC[C@H](NCc2ccccn2)[C@H](C)C1 ZINC000076057341 343877919 /nfs/dbraw/zinc/87/79/19/343877919.db2.gz QSBJIBXOWDFWBZ-HIFRSBDPSA-N 0 3 275.396 2.064 50 0 CEAAHN CC(C)CN1CCCN(C(=O)C2CC=CC2)CC1 ZINC000077001234 343904415 /nfs/dbraw/zinc/90/44/15/343904415.db2.gz RIERTEAQEBUJDZ-UHFFFAOYSA-N 0 3 250.386 2.143 50 0 CEAAHN O=C1CCC(=O)N1CCN1CCC[C@@H]1c1ccsc1 ZINC000048260781 362252153 /nfs/dbraw/zinc/25/21/53/362252153.db2.gz SACDDNGSHWFSKC-GFCCVEGCSA-N 0 3 278.377 2.034 50 0 CEAAHN Fc1cnc(Nc2cnn(CCN3CCCCC3)c2)nc1 ZINC000092978313 344209278 /nfs/dbraw/zinc/20/92/78/344209278.db2.gz ZXSMQTWTKPCOMT-UHFFFAOYSA-N 0 3 290.346 2.042 50 0 CEAAHN Cc1ncc(CO)c(CNCc2ccc(F)cc2)c1O ZINC000157410128 344446043 /nfs/dbraw/zinc/44/60/43/344446043.db2.gz OISOLXIEPJNSTK-UHFFFAOYSA-N 0 3 276.311 2.017 50 0 CEAAHN CNC(=O)C(C)(C)CN[C@@H](C)c1cn(C(C)(C)C)nc1C ZINC000170076483 344484137 /nfs/dbraw/zinc/48/41/37/344484137.db2.gz OIHNJPHUHDSRMP-NSHDSACASA-N 0 3 294.443 2.369 50 0 CEAAHN Cc1ccc([C@@H](C)N(C)C[C@H](O)CN2CCCC2=O)s1 ZINC000170625282 344487356 /nfs/dbraw/zinc/48/73/56/344487356.db2.gz XMPONFVMQMEMBH-OLZOCXBDSA-N 0 3 296.436 2.033 50 0 CEAAHN COC(=O)C1CCC(N[C@H](c2nc(C)no2)C(C)C)CC1 ZINC000192442581 344517255 /nfs/dbraw/zinc/51/72/55/344517255.db2.gz VCUYNOUQTWPTCC-BPCQOVAHSA-N 0 3 295.383 2.397 50 0 CEAAHN CN1CCC[C@@H]1CNC(=O)CCCOCc1ccccc1 ZINC000051383524 362429864 /nfs/dbraw/zinc/42/98/64/362429864.db2.gz RDBSCNACCNKNKF-MRXNPFEDSA-N 0 3 290.407 2.194 50 0 CEAAHN CCN(Cc1ccc(F)c(F)c1)C[C@@H](O)Cn1cccn1 ZINC000052131682 362468623 /nfs/dbraw/zinc/46/86/23/362468623.db2.gz NAMCAKMCIZOVKP-CYBMUJFWSA-N 0 3 295.333 2.044 50 0 CEAAHN CCc1nccn1C[C@H](C)NCc1ccnc(C)c1 ZINC000584890090 344999467 /nfs/dbraw/zinc/99/94/67/344999467.db2.gz ZEYXYQOVEBPVTE-ZDUSSCGKSA-N 0 3 258.369 2.327 50 0 CEAAHN CC(/C=C1\CC(=O)N(c2ccccc2)C1=O)=C\N(C)C ZINC000055146208 362545374 /nfs/dbraw/zinc/54/53/74/362545374.db2.gz BPOSYAYZCSDRTA-HYKWIDACSA-N 0 3 270.332 2.342 50 0 CEAAHN Cc1cc(NCCCOC2CCCC2)nc(N)n1 ZINC000057830936 362596150 /nfs/dbraw/zinc/59/61/50/362596150.db2.gz RBVPKXITXSVDNR-UHFFFAOYSA-N 0 3 250.346 2.128 50 0 CEAAHN CN1CCC(NC(=S)N[C@@H]2C[C@H]2c2ccccc2)CC1 ZINC000083877655 539479829 /nfs/dbraw/zinc/47/98/29/539479829.db2.gz ROVRDJLZXLZBTN-LSDHHAIUSA-N 0 3 289.448 2.101 50 0 CEAAHN NC(=O)[C@H]1CCCN(Cc2ccccc2C(F)(F)F)C1 ZINC000060178738 362657684 /nfs/dbraw/zinc/65/76/84/362657684.db2.gz QWFKQZDEEGHDFX-NSHDSACASA-N 0 3 286.297 2.403 50 0 CEAAHN CSc1ncc(CNC[C@H](O)c2ccccc2)cn1 ZINC000062717230 362721180 /nfs/dbraw/zinc/72/11/80/362721180.db2.gz LRSYASJVFJDYSN-ZDUSSCGKSA-N 0 3 275.377 2.022 50 0 CEAAHN CC(C)(C)CC(C)(C)NCc1nnnn1C1CC1 ZINC000064627534 362791664 /nfs/dbraw/zinc/79/16/64/362791664.db2.gz RONGZUGFPTVFGK-UHFFFAOYSA-N 0 3 251.378 2.312 50 0 CEAAHN C=Cc1cccc(CN2CCC3(CNC(=O)C3)CC2)c1 ZINC000065493516 362826589 /nfs/dbraw/zinc/82/65/89/362826589.db2.gz UMFCGJQWEXHZNF-UHFFFAOYSA-N 0 3 270.376 2.432 50 0 CEAAHN CCCN(CCC)CC(=O)Nc1c(C)nn(C)c1C ZINC000065565373 362837943 /nfs/dbraw/zinc/83/79/43/362837943.db2.gz APQSXHGPUVHQKI-UHFFFAOYSA-N 0 3 266.389 2.097 50 0 CEAAHN O=C(c1cccc(-c2cn[nH]c2)c1)N1[C@@H]2CC[C@H]1CNCC2 ZINC000067894066 362930544 /nfs/dbraw/zinc/93/05/44/362930544.db2.gz KVRAIKYCZWETJC-CVEARBPZSA-N 0 3 296.374 2.043 50 0 CEAAHN CN(C)C(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1 ZINC000068201451 362937451 /nfs/dbraw/zinc/93/74/51/362937451.db2.gz GKLLYBKCABUHDQ-ZDUSSCGKSA-N 0 3 264.344 2.126 50 0 CEAAHN Cn1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)c2ccccc21 ZINC000091416735 180149473 /nfs/dbraw/zinc/14/94/73/180149473.db2.gz DONNDKUDKGKSKW-UONOGXRCSA-N 0 3 297.402 2.345 50 0 CEAAHN COC[C@@H]1CCCN1Cc1cc(=O)c2cc(F)ccc2[nH]1 ZINC000092107074 180326334 /nfs/dbraw/zinc/32/63/34/180326334.db2.gz WIXBRITUEUNGEQ-ZDUSSCGKSA-N 0 3 290.338 2.278 50 0 CEAAHN COc1cccc(NC(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)c1 ZINC000092107220 180326707 /nfs/dbraw/zinc/32/67/07/180326707.db2.gz BHHUHYARSNZVID-GXTWGEPZSA-N 0 3 289.379 2.253 50 0 CEAAHN C[C@@H](NCc1ccc2c(c1)OCCO2)[C@@H](C)n1cccn1 ZINC000069372714 362962881 /nfs/dbraw/zinc/96/28/81/362962881.db2.gz YWFCMCDVIUHVOC-CHWSQXEVSA-N 0 3 287.363 2.394 50 0 CEAAHN Cc1cc(C)n(C[C@H]2CN(CC3CCCC3)CCO2)n1 ZINC000069455591 362971111 /nfs/dbraw/zinc/97/11/11/362971111.db2.gz QOECKEMTVQGIES-MRXNPFEDSA-N 0 3 277.412 2.391 50 0 CEAAHN Cc1ccccc1C(C)(C)C(=O)NC[C@H](C)N(C)C ZINC000069487397 362972852 /nfs/dbraw/zinc/97/28/52/362972852.db2.gz FNJYSRJHZGTIQO-ZDUSSCGKSA-N 0 3 262.397 2.339 50 0 CEAAHN O=C(CNC[C@H]1CCCO1)N1CCC[C@H]1c1cccs1 ZINC000069492607 362973643 /nfs/dbraw/zinc/97/36/43/362973643.db2.gz JGPYISKINLYGRK-OLZOCXBDSA-N 0 3 294.420 2.180 50 0 CEAAHN CCN1CC[C@H](N(C)C(=O)Nc2cccc(OC)c2)C1 ZINC000069594822 362982938 /nfs/dbraw/zinc/98/29/38/362982938.db2.gz KXWOEMCSPHZGRH-ZDUSSCGKSA-N 0 3 277.368 2.253 50 0 CEAAHN CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1Cc1cccnc1 ZINC000069595814 362984384 /nfs/dbraw/zinc/98/43/84/362984384.db2.gz BEUUZWKXEAGVKK-JKSUJKDBSA-N 0 3 273.380 2.057 50 0 CEAAHN CCOCCN1CCN(CCc2ccccn2)C[C@H]1CC ZINC000069701276 362991786 /nfs/dbraw/zinc/99/17/86/362991786.db2.gz LXMXTOWIWXCYSV-QGZVFWFLSA-N 0 3 291.439 2.057 50 0 CEAAHN COc1c(C)cnc(CN2CCCC[C@@H]2[C@@H](C)O)c1C ZINC000069814729 363004483 /nfs/dbraw/zinc/00/44/83/363004483.db2.gz ZZTXJEMCAIJBAH-UKRRQHHQSA-N 0 3 278.396 2.442 50 0 CEAAHN Cc1cccc(CC(=O)N2CCC[C@H](N(C)C)C2)c1 ZINC000069817756 363005440 /nfs/dbraw/zinc/00/54/40/363005440.db2.gz OTOHORJXEOKCJW-HNNXBMFYSA-N 0 3 260.381 2.090 50 0 CEAAHN CC[C@H]1CN(c2nc(C)cc(C3CCC3)n2)CCN1 ZINC000071748050 363112651 /nfs/dbraw/zinc/11/26/51/363112651.db2.gz PJIIPLGQUYQKDD-ZDUSSCGKSA-N 0 3 260.385 2.241 50 0 CEAAHN CCN1C[C@H](O)[C@@H](NC(c2ccccc2)c2ccccc2)C1 ZINC000071772319 363113382 /nfs/dbraw/zinc/11/33/82/363113382.db2.gz NHZGTSLUDZOQDW-ROUUACIJSA-N 0 3 296.414 2.431 50 0 CEAAHN COCCN(C)Cc1c[nH]nc1-c1ccc(OC)cc1F ZINC000072435189 363135673 /nfs/dbraw/zinc/13/56/73/363135673.db2.gz LHYQNIDFQAUOJZ-UHFFFAOYSA-N 0 3 293.342 2.303 50 0 CEAAHN Cc1cccc2c1OCCC[C@@H]2N[C@H]1CCC(=O)NC1 ZINC000095389638 540163296 /nfs/dbraw/zinc/16/32/96/540163296.db2.gz ABECRLKLRRMFIC-JSGCOSHPSA-N 0 3 274.364 2.077 50 0 CEAAHN CN(C)c1cccc([C@@H]2CCCN2CCn2cncn2)c1 ZINC000075838633 363492381 /nfs/dbraw/zinc/49/23/81/363492381.db2.gz KYHLSUXWNUIIAC-INIZCTEOSA-N 0 3 285.395 2.181 50 0 CEAAHN COC(=O)CCN1CCC(Nc2ccccc2F)CC1 ZINC000078950266 363558730 /nfs/dbraw/zinc/55/87/30/363558730.db2.gz SUEUJEVGTLIGBB-UHFFFAOYSA-N 0 3 280.343 2.265 50 0 CEAAHN COc1ccc(-n2cccn2)c(CN2CC[C@H](OC)C2)c1 ZINC000670467217 540424961 /nfs/dbraw/zinc/42/49/61/540424961.db2.gz IRFYSBRFTGBSGB-HNNXBMFYSA-N 0 3 287.363 2.102 50 0 CEAAHN CCC[C@H](CNC(=O)c1onc2c1CCCC2)N(C)C ZINC000670473370 540430019 /nfs/dbraw/zinc/43/00/19/540430019.db2.gz KKOSRWIKJNVMLY-LLVKDONJSA-N 0 3 279.384 2.014 50 0 CEAAHN N[C@H](CC(=O)NC1CCCC1)c1ccc(F)cc1 ZINC000299804020 200881042 /nfs/dbraw/zinc/88/10/42/200881042.db2.gz RKEMZNIHISLOMZ-CYBMUJFWSA-N 0 3 250.317 2.274 50 0 CEAAHN CCC(=O)Nc1nc2ccccc2n1CCN1CCCC1 ZINC000000186875 361142899 /nfs/dbraw/zinc/14/28/99/361142899.db2.gz LCKAMIDJYNJSIA-UHFFFAOYSA-N 0 3 286.379 2.481 50 0 CEAAHN Cc1ccccc1OC[C@H](O)CN1CCC(C)CC1 ZINC000000249928 361151301 /nfs/dbraw/zinc/15/13/01/361151301.db2.gz QHEHVMYLKWGXFR-OAHLLOKOSA-N 0 3 263.381 2.467 50 0 CEAAHN Cc1ccc(OCC(=O)O[C@@H]2CN3CCC2CC3)cc1 ZINC000000553437 361187009 /nfs/dbraw/zinc/18/70/09/361187009.db2.gz QGXNTBDHNVIQBX-OAHLLOKOSA-N 0 3 275.348 2.011 50 0 CEAAHN CN(C)CCOC(=O)[C@@](O)(c1ccccc1)C1CCCC1 ZINC000001835287 361223273 /nfs/dbraw/zinc/22/32/73/361223273.db2.gz MEYPIADEWZWZDZ-QGZVFWFLSA-N 0 3 291.391 2.169 50 0 CEAAHN NC(=O)CCN1CCC(c2nc3ccccc3s2)CC1 ZINC000003375326 361277965 /nfs/dbraw/zinc/27/79/65/361277965.db2.gz UQUGESWANPNUEW-UHFFFAOYSA-N 0 3 289.404 2.351 50 0 CEAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1cccnc1 ZINC000003100494 361263689 /nfs/dbraw/zinc/26/36/89/361263689.db2.gz PGRYHBPEWGKEKX-UHFFFAOYSA-N 0 3 295.386 2.476 50 0 CEAAHN O=C(NCCNCc1ccc(Cl)cc1)c1ccncc1 ZINC000004498093 361318513 /nfs/dbraw/zinc/31/85/13/361318513.db2.gz VPOWOLJLALJNOT-UHFFFAOYSA-N 0 3 289.766 2.255 50 0 CEAAHN C[C@H](NC[C@H]1COC2(CCOCC2)O1)c1ccccc1 ZINC000182339814 189320439 /nfs/dbraw/zinc/32/04/39/189320439.db2.gz FEVDSVZPEQIXPX-ZFWWWQNUSA-N 0 3 277.364 2.259 50 0 CEAAHN CC(C)(C)OC(=O)N1CC[C@H](NCc2ccncc2)C1 ZINC000012648701 361395044 /nfs/dbraw/zinc/39/50/44/361395044.db2.gz JPUYCBRZVLMKIS-ZDUSSCGKSA-N 0 3 277.368 2.181 50 0 CEAAHN NC(=O)CN[C@H](Cc1ccccc1)c1ccccc1 ZINC000015487557 361473571 /nfs/dbraw/zinc/47/35/71/361473571.db2.gz NEBBLUQAQCJCLG-OAHLLOKOSA-N 0 3 254.333 2.045 50 0 CEAAHN CCc1ccc(C(=O)NC2CCN(C)CC2)s1 ZINC000016603988 361492728 /nfs/dbraw/zinc/49/27/28/361492728.db2.gz OXHDVDZNPUVXEE-UHFFFAOYSA-N 0 3 252.383 2.135 50 0 CEAAHN Cc1ccc(Cl)c(OCC(=O)NC2CCN(C)CC2)c1 ZINC000016604648 361493127 /nfs/dbraw/zinc/49/31/27/361493127.db2.gz KCOFBDOGWLVEIR-UHFFFAOYSA-N 0 3 296.798 2.238 50 0 CEAAHN CN(C)CCSc1nnc2c3ccccc3[nH]c2n1 ZINC000018996735 361519649 /nfs/dbraw/zinc/51/96/49/361519649.db2.gz NQZVROLVIDEQLV-UHFFFAOYSA-N 0 3 273.365 2.160 50 0 CEAAHN Cc1nccn1CCCN1CCN(c2cccc(C)n2)CC1 ZINC000019148182 361521568 /nfs/dbraw/zinc/52/15/68/361521568.db2.gz XJEFHOYNWTULJX-UHFFFAOYSA-N 0 3 299.422 2.107 50 0 CEAAHN N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 ZINC000023066252 361593331 /nfs/dbraw/zinc/59/33/31/361593331.db2.gz AXWKFQILPWQMGI-NSHDSACASA-N 0 3 272.270 2.328 50 0 CEAAHN CCN1CCC(NC(=O)c2ccc(OC)c(F)c2)CC1 ZINC000029607294 361687770 /nfs/dbraw/zinc/68/77/70/361687770.db2.gz LMWWMXKOFGIXPD-UHFFFAOYSA-N 0 3 280.343 2.048 50 0 CEAAHN CCn1nc(CNC2CCOCC2)c2ccccc21 ZINC000089174134 363946127 /nfs/dbraw/zinc/94/61/27/363946127.db2.gz ZIPJYFQCCGUIGY-UHFFFAOYSA-N 0 3 259.353 2.325 50 0 CEAAHN CC(C)NC(=O)CN[C@@H](C)c1ccccc1-n1cccn1 ZINC000089885247 364011911 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CCNC(=O)N1C[C@@H](c2ccc(C)cc2)[C@H](N(C)C)C1 ZINC000077470213 276259847 /nfs/dbraw/zinc/25/98/47/276259847.db2.gz OWJJFKBQFDBMDE-LSDHHAIUSA-N 0 3 275.396 2.054 50 0 CEAAHN CCN1CCC[C@H]1CNC(=O)[C@]1(C)CC1(Cl)Cl ZINC000040489003 276379213 /nfs/dbraw/zinc/37/92/13/276379213.db2.gz DDQFQSPRARYEBE-ONGXEEELSA-N 0 3 279.211 2.171 50 0 CEAAHN CCS[C@@H]1CCCC[C@@H]1N[C@H]1CCN(C2CC2)C1=O ZINC000252517041 276510056 /nfs/dbraw/zinc/51/00/56/276510056.db2.gz ZCFRXVXJPLPHRK-MELADBBJSA-N 0 3 282.453 2.404 50 0 CEAAHN CN1CCC([C@](C)(O)c2cccc(Cl)n2)CC1 ZINC000039043351 277035060 /nfs/dbraw/zinc/03/50/60/277035060.db2.gz FSJAORMOMZVJDB-ZDUSSCGKSA-N 0 3 254.761 2.284 50 0 CEAAHN CN1CCCC[C@@H]1Cn1cccc(C(F)(F)F)c1=O ZINC000095357237 277045257 /nfs/dbraw/zinc/04/52/57/277045257.db2.gz OSIODFRVLNESKJ-SNVBAGLBSA-N 0 3 274.286 2.351 50 0 CEAAHN CC(C)(C)OC(=O)N1CCC2(CC[C@@H](F)CN2)CC1 ZINC000097463376 278384087 /nfs/dbraw/zinc/38/40/87/278384087.db2.gz ZGAPQHZBYKKSMY-LLVKDONJSA-N 0 3 272.364 2.478 50 0 CEAAHN C[C@@H]1NCCO[C@H]1c1ccc(Br)cc1 ZINC000037405091 288859722 /nfs/dbraw/zinc/85/97/22/288859722.db2.gz FWXJFYRBAJTHOA-GZMMTYOYSA-N 0 3 256.143 2.499 50 0 CEAAHN C[C@H]1CN(CCN2CCCC[C@@H]2c2cccn2C)CCO1 ZINC000192751322 300258322 /nfs/dbraw/zinc/25/83/22/300258322.db2.gz NVSNLHIKIAQXNB-DOTOQJQBSA-N 0 3 291.439 2.273 50 0 CEAAHN C[C@@H]([NH2+]Cc1cccc(-c2nnn[n-]2)c1)C1CCC1 ZINC000534640030 328335668 /nfs/dbraw/zinc/33/56/68/328335668.db2.gz MKSQZHRFAZJXIW-SNVBAGLBSA-N 0 3 257.341 2.145 50 0 CEAAHN C[C@@H]([NH2+]Cc1cccc(-c2nn[n-]n2)c1)C1CCC1 ZINC000534640030 328335670 /nfs/dbraw/zinc/33/56/70/328335670.db2.gz MKSQZHRFAZJXIW-SNVBAGLBSA-N 0 3 257.341 2.145 50 0 CEAAHN CCC1(CNC(=O)CC[C@H](C)N2CCN(C)CC2)CCC1 ZINC000534673723 328348762 /nfs/dbraw/zinc/34/87/62/328348762.db2.gz AFGXHHRDRVLRTM-HNNXBMFYSA-N 0 3 295.471 2.099 50 0 CEAAHN COc1cccc(CN[C@@H](C)Cn2cccn2)c1OC ZINC000035259069 526028706 /nfs/dbraw/zinc/02/87/06/526028706.db2.gz BOPCYDCBQMPVEJ-LBPRGKRZSA-N 0 3 275.352 2.079 50 0 CEAAHN CC[C@@H](C(=O)NC1CCN(C)CC1)c1ccccc1 ZINC000004750218 529281516 /nfs/dbraw/zinc/28/15/16/529281516.db2.gz NMVHFUQDNLZNJJ-OAHLLOKOSA-N 0 3 260.381 2.391 50 0 CEAAHN CC[C@H]1C=CCN1CCn1c2ccccc2oc1=O ZINC000952988853 615877304 /nfs/dbraw/zinc/87/73/04/615877304.db2.gz SWYBGIOWISOUBG-LBPRGKRZSA-N 0 3 258.321 2.245 50 0 CEAAHN CC(C)c1cc(C(=O)NCCN2CCCC[C@H]2C)nn1C ZINC000174095189 639898178 /nfs/dbraw/zinc/89/81/78/639898178.db2.gz VCCWZUGMEOIGGB-CYBMUJFWSA-N 0 3 292.427 2.148 50 0 CEAAHN Cc1nc[nH]c1CN1CCC[C@H](c2nnc3ccccn32)C1 ZINC000299764610 803915940 /nfs/dbraw/zinc/91/59/40/803915940.db2.gz BJUARRUDRGQLLV-ZDUSSCGKSA-N 0 3 296.378 2.140 50 0 CEAAHN COc1cccc(CCN(C)Cc2cc(C)[nH]n2)c1 ZINC000020919910 810792232 /nfs/dbraw/zinc/79/22/32/810792232.db2.gz YTXBEGUDNXLTCJ-UHFFFAOYSA-N 0 3 259.353 2.401 50 0 CEAAHN CCc1ncc(CN2CC[C@H](CO)C[C@@H]2C)s1 ZINC000585084717 813665713 /nfs/dbraw/zinc/66/57/13/813665713.db2.gz ZHVXVOQDPOIRAY-QWRGUYRKSA-N 0 3 254.399 2.298 50 0 CEAAHN C[C@H]1OCC[C@@H]1NCc1cc2c(c(Cl)c1)OCO2 ZINC000096485828 230381521 /nfs/dbraw/zinc/38/15/21/230381521.db2.gz OYNQXFJOMIUPBO-KCJUWKMLSA-N 0 3 269.728 2.336 50 0 CEAAHN CN(C)C1(CNc2nc3ccccc3c(=O)[nH]2)CCCC1 ZINC000097995041 230389061 /nfs/dbraw/zinc/38/90/61/230389061.db2.gz SIMJHRPVPMWQOP-UHFFFAOYSA-N 0 3 286.379 2.209 50 0 CEAAHN C[C@@H](N[C@H]1CCCSC1)C(=O)Nc1ccccc1 ZINC000167463291 230395009 /nfs/dbraw/zinc/39/50/09/230395009.db2.gz BRSHYXKRZSMJQY-YPMHNXCESA-N 0 3 264.394 2.499 50 0 CEAAHN CCS(=O)(=O)C[C@H](C)NC1CC(c2ccc(F)cc2)C1 ZINC000095991290 185058327 /nfs/dbraw/zinc/05/83/27/185058327.db2.gz SEDOJFLACPTQJY-ZOODHJKOSA-N 0 3 299.411 2.485 50 0 CEAAHN C[C@H]1CCCCN1Cc1cc(=O)n2ccccc2n1 ZINC000032753289 361754005 /nfs/dbraw/zinc/75/40/05/361754005.db2.gz RXYUDDYOFWZAPU-LBPRGKRZSA-N 0 3 257.337 2.069 50 0 CEAAHN NC(=O)[C@@H](NCCc1cccs1)c1ccccc1 ZINC000032879022 361761651 /nfs/dbraw/zinc/76/16/51/361761651.db2.gz NCYSZYIWFRXEFG-ZDUSSCGKSA-N 0 3 260.362 2.107 50 0 CEAAHN COCCN(Cc1ccccc1)C[C@@H](O)COCC(C)C ZINC000036096799 361827290 /nfs/dbraw/zinc/82/72/90/361827290.db2.gz AJLVUTHUKKCFRW-QGZVFWFLSA-N 0 3 295.423 2.169 50 0 CEAAHN C[C@H](N)C(=O)N1CCC[C@@H]1c1ccccc1Cl ZINC000037817206 361950105 /nfs/dbraw/zinc/95/01/05/361950105.db2.gz MCMOFFBZFAJCSS-JOYOIKCWSA-N 0 3 252.745 2.351 50 0 CEAAHN O[C@@H]1CCC[C@@H]1CNCc1cnc(-c2cccnc2)s1 ZINC000080337546 344006512 /nfs/dbraw/zinc/00/65/12/344006512.db2.gz UKLPGLBTIKULGQ-BXUZGUMPSA-N 0 3 289.404 2.456 50 0 CEAAHN CCC(CC)CN1CC2(CCN(C)CC2)OC1=O ZINC000072418334 282162360 /nfs/dbraw/zinc/16/23/60/282162360.db2.gz VKCYZHGMLMOOFN-UHFFFAOYSA-N 0 3 254.374 2.339 50 0 CEAAHN CC(C)(CNC(=O)c1ccncc1)N1CCCCC1 ZINC000041297877 362027501 /nfs/dbraw/zinc/02/75/01/362027501.db2.gz UKXLLDSYPVOABD-UHFFFAOYSA-N 0 3 261.369 2.076 50 0 CEAAHN CN1CCC(N2CCN(c3ccccc3F)CC2)CC1 ZINC000003683616 343352654 /nfs/dbraw/zinc/35/26/54/343352654.db2.gz OGTLFZGYLKQZRM-UHFFFAOYSA-N 0 3 277.387 2.042 50 0 CEAAHN C[C@@H]1CCCN(CCNC(=O)Cc2ccc(F)cc2)C1 ZINC000046862130 362188265 /nfs/dbraw/zinc/18/82/65/362188265.db2.gz ZMKZBELSQIBSDK-CYBMUJFWSA-N 0 3 278.371 2.216 50 0 CEAAHN CC(C)C(=O)N1CC[C@H](NCc2cscn2)[C@@H](C)C1 ZINC000076057549 343878126 /nfs/dbraw/zinc/87/81/26/343878126.db2.gz CUTURSAJEIKUQD-AAEUAGOBSA-N 0 3 281.425 2.126 50 0 CEAAHN CCc1c(C)nc2ccccc2c1N1CC[C@H](C(N)=O)C1 ZINC000095993848 344238486 /nfs/dbraw/zinc/23/84/86/344238486.db2.gz FXEMMUMRODXAOW-LBPRGKRZSA-N 0 3 283.375 2.417 50 0 CEAAHN CC(C)N1CC[C@H](N[C@H](C)CCc2ccc(O)cc2)C1=O ZINC000136436576 344385065 /nfs/dbraw/zinc/38/50/65/344385065.db2.gz DTERRNUYYIGHBU-CJNGLKHVSA-N 0 3 290.407 2.312 50 0 CEAAHN CC[C@@H](NC(=O)N(C)CC1(N(C)C)CCC1)[C@@H]1CCCO1 ZINC000170602897 344486044 /nfs/dbraw/zinc/48/60/44/344486044.db2.gz PIQPIDLPXFYTJL-KGLIPLIRSA-N 0 3 297.443 2.070 50 0 CEAAHN C[C@@H](NCC(=O)N[C@@H](C)c1ccccc1)[C@H]1CCCO1 ZINC000248628229 344623819 /nfs/dbraw/zinc/62/38/19/344623819.db2.gz VRLFHMDNUREHMM-GZBFAFLISA-N 0 3 276.380 2.021 50 0 CEAAHN Cc1nc2c(c(=O)[n-]1)CN(C1CC(C)(C)[NH2+]C(C)(C)C1)C2 ZINC000584892849 345000149 /nfs/dbraw/zinc/00/01/49/345000149.db2.gz PMMXKAUZKAAEAH-UHFFFAOYSA-N 0 3 290.411 2.115 50 0 CEAAHN Cc1cc(N2CCCN(Cc3ccccc3)CC2)nc(N)n1 ZINC000054104324 362512244 /nfs/dbraw/zinc/51/22/44/362512244.db2.gz DSODXAFZDNWCCQ-UHFFFAOYSA-N 0 3 297.406 2.080 50 0 CEAAHN CCn1cc([C@H]2OCC[C@@H]2CNCc2ccco2)cn1 ZINC000083843542 539476910 /nfs/dbraw/zinc/47/69/10/539476910.db2.gz SHYLLHLPHGACAN-DOMZBBRYSA-N 0 3 275.352 2.363 50 0 CEAAHN O[C@H](CN1CCC(c2cc[nH]n2)CC1)c1ccccc1F ZINC000058281858 362619017 /nfs/dbraw/zinc/61/90/17/362619017.db2.gz QDNRAHJFORAROC-MRXNPFEDSA-N 0 3 289.354 2.462 50 0 CEAAHN CCN1CCC(NC(=O)Cc2cn(C)c3ccccc23)CC1 ZINC000058281676 362619036 /nfs/dbraw/zinc/61/90/36/362619036.db2.gz BBSATOIAQYDSMW-UHFFFAOYSA-N 0 3 299.418 2.321 50 0 CEAAHN CC(=O)N(CCN(C)C)Cc1ccc(Cl)cc1 ZINC000058357352 362624398 /nfs/dbraw/zinc/62/43/98/362624398.db2.gz VHDGPWXFRVOHRM-UHFFFAOYSA-N 0 3 254.761 2.250 50 0 CEAAHN CC(=O)N(Cc1ncc(C)o1)[C@H]1CCN(CC2CCC2)C1 ZINC000084259066 539503326 /nfs/dbraw/zinc/50/33/26/539503326.db2.gz REZMGKCPORWLPE-HNNXBMFYSA-N 0 3 291.395 2.206 50 0 CEAAHN Cc1sc2ncnc(N3CCN[C@@H](C)C3)c2c1C ZINC000052783372 282491307 /nfs/dbraw/zinc/49/13/07/282491307.db2.gz XAQHUUJEODOSSZ-QMMMGPOBSA-N 0 3 262.382 2.106 50 0 CEAAHN CC[C@@H](N)C(=O)N1CCC(Oc2ccc(F)cc2F)CC1 ZINC000129408715 365854526 /nfs/dbraw/zinc/85/45/26/365854526.db2.gz CSTVUYCTPWKVQK-CYBMUJFWSA-N 0 3 298.333 2.072 50 0 CEAAHN Cc1nc(CCN[C@@H](C)C(=O)NC2CCCC2)sc1C ZINC000065394890 362815314 /nfs/dbraw/zinc/81/53/14/362815314.db2.gz DXNRIROZQKLOMT-NSHDSACASA-N 0 3 295.452 2.339 50 0 CEAAHN CC[C@@H](N)C(=O)N1CCC[C@H]1c1ccccc1OC ZINC000129706621 365887328 /nfs/dbraw/zinc/88/73/28/365887328.db2.gz DTDROBCNGBPSBF-OLZOCXBDSA-N 0 3 262.353 2.096 50 0 CEAAHN COCC(C)(C)NCc1cc(OC)cc(OC)c1 ZINC000066996138 362899045 /nfs/dbraw/zinc/89/90/45/362899045.db2.gz QTNGGTLEIMRDKV-UHFFFAOYSA-N 0 3 253.342 2.218 50 0 CEAAHN COc1cc(Cl)ccc1C(=O)NC[C@H]1CCCN(C)C1 ZINC000067432458 362906155 /nfs/dbraw/zinc/90/61/55/362906155.db2.gz FSIDMXYOGBVJIN-LLVKDONJSA-N 0 3 296.798 2.420 50 0 CEAAHN Cc1nc(CN)cc(N[C@@H]2C[C@H]2c2ccccc2)n1 ZINC000067433153 362906566 /nfs/dbraw/zinc/90/65/66/362906566.db2.gz WEWHLOQMFSPJKW-UONOGXRCSA-N 0 3 254.337 2.212 50 0 CEAAHN CCCc1cc(C(=O)NC[C@H]2CCCN(C)C2)ccn1 ZINC000067692359 362920205 /nfs/dbraw/zinc/92/02/05/362920205.db2.gz VLKDCUQIMJXHLZ-CYBMUJFWSA-N 0 3 275.396 2.106 50 0 CEAAHN C[C@@H](CN(C)Cc1ccc2[nH]ccc2c1)N1CCOCC1 ZINC000067742046 362920683 /nfs/dbraw/zinc/92/06/83/362920683.db2.gz KTUIJPBURSEKHG-AWEZNQCLSA-N 0 3 287.407 2.320 50 0 CEAAHN COCCN1CC[C@H](CNC(=O)c2ccc(Cl)cc2)C1 ZINC000068493713 362941684 /nfs/dbraw/zinc/94/16/84/362941684.db2.gz QVDWECHHNGIFFF-GFCCVEGCSA-N 0 3 296.798 2.038 50 0 CEAAHN Cn1cc(CN[C@@H]2CCO[C@H]2c2ccccc2)cn1 ZINC000096447553 282644352 /nfs/dbraw/zinc/64/43/52/282644352.db2.gz IEILYYGNGPCNEB-CABCVRRESA-N 0 3 257.337 2.040 50 0 CEAAHN Cc1ccc(-c2cc(C(=O)N3CC[C@@H](N(C)C)C3)[nH]n2)cc1 ZINC000091255643 180114561 /nfs/dbraw/zinc/11/45/61/180114561.db2.gz OZIZQUZCDYUHGV-CQSZACIVSA-N 0 3 298.390 2.161 50 0 CEAAHN Cc1nn(C)cc1CN1CC[C@@](O)(C2CCC2)[C@H](C)C1 ZINC000091831174 180266238 /nfs/dbraw/zinc/26/62/38/180266238.db2.gz PQWJQEFCLYSYHQ-WBMJQRKESA-N 0 3 277.412 2.102 50 0 CEAAHN Cc1cc(NCc2nncn2C2CCCCC2)nc(N)n1 ZINC000091930979 180288119 /nfs/dbraw/zinc/28/81/19/180288119.db2.gz TVXNUNRPVLLTTD-UHFFFAOYSA-N 0 3 287.371 2.076 50 0 CEAAHN CCCc1cc(C(=O)N2CC(N3CCCC[C@H]3C)C2)n[nH]1 ZINC000091931855 180288245 /nfs/dbraw/zinc/28/82/45/180288245.db2.gz LITKJPOEOUVBDX-GFCCVEGCSA-N 0 3 290.411 2.061 50 0 CEAAHN C[C@H](c1ccccc1)N1CC[C@@H](NC(=O)[C@@H]2CCCO2)C1 ZINC000106514922 186122765 /nfs/dbraw/zinc/12/27/65/186122765.db2.gz FOQPRDBQLXTCQO-BMFZPTHFSA-N 0 3 288.391 2.117 50 0 CEAAHN Cc1ncc(C(=O)N2CCC[C@H]2[C@@H]2CCCN2C)s1 ZINC000069464171 362971242 /nfs/dbraw/zinc/97/12/42/362971242.db2.gz UHMLBCNOSDSTKW-RYUDHWBXSA-N 0 3 279.409 2.150 50 0 CEAAHN Cc1cnn([C@H](C)[C@@H](C)NCc2ccc(C(N)=O)cc2)c1 ZINC000069458584 362971244 /nfs/dbraw/zinc/97/12/44/362971244.db2.gz GYWQJVNCLSWNAG-CHWSQXEVSA-N 0 3 286.379 2.030 50 0 CEAAHN Cc1cnn([C@H](C)[C@H](C)NCc2ccc(C(N)=O)cc2)c1 ZINC000069458589 362970460 /nfs/dbraw/zinc/97/04/60/362970460.db2.gz GYWQJVNCLSWNAG-QWHCGFSZSA-N 0 3 286.379 2.030 50 0 CEAAHN CC(=O)N1CCC[C@@H]1[C@H]1CCCN1Cc1cccnc1 ZINC000069595822 362983724 /nfs/dbraw/zinc/98/37/24/362983724.db2.gz BEUUZWKXEAGVKK-HZPDHXFCSA-N 0 3 273.380 2.057 50 0 CEAAHN COc1cc2c(cc1CNC1CCOCC1)O[C@H](C)C2 ZINC000069782872 362999931 /nfs/dbraw/zinc/99/99/31/362999931.db2.gz MPRVYMHVSRBLMJ-LLVKDONJSA-N 0 3 277.364 2.287 50 0 CEAAHN COc1ccccc1C(C)(C)NCCCN1CCOC1=O ZINC000069900919 363012459 /nfs/dbraw/zinc/01/24/59/363012459.db2.gz WLHSZISPQYNBLH-UHFFFAOYSA-N 0 3 292.379 2.362 50 0 CEAAHN Cc1ncc(CN[C@@H]2CCc3nc(C(C)C)nn3C2)s1 ZINC000069928125 363014254 /nfs/dbraw/zinc/01/42/54/363014254.db2.gz OAGANJYBWXVCAA-LLVKDONJSA-N 0 3 291.424 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CEAAHN COc1ccc([C@H](CN(C)C)NCc2cccnc2)cc1 ZINC000253416592 371517999 /nfs/dbraw/zinc/51/79/99/371517999.db2.gz VHPKEZZKVAPGGI-KRWDZBQOSA-N 0 3 285.391 2.483 50 0 CEAAHN Cc1noc(C)c1CCN1CC[C@H](Oc2ccccn2)C1 ZINC000328599561 376857026 /nfs/dbraw/zinc/85/70/26/376857026.db2.gz CDXLMPVCLVPUNW-AWEZNQCLSA-N 0 3 287.363 2.382 50 0 CEAAHN Cc1cc(C)nc(CNC(=O)c2ccc(CN(C)C)cc2)n1 ZINC000426478696 377409238 /nfs/dbraw/zinc/40/92/38/377409238.db2.gz ICTHBGCZPPRLBJ-UHFFFAOYSA-N 0 3 298.390 2.085 50 0 CEAAHN CCCNC(=O)c1cccc(CN[C@@H]2C[C@@H](C)O[C@@H]2C)c1 ZINC000296294595 378480443 /nfs/dbraw/zinc/48/04/43/378480443.db2.gz FTDUFYWEIJHLBM-XJKCOSOUSA-N 0 3 290.407 2.482 50 0 CEAAHN CCCNC(=O)c1cccc(CN[C@@H]2C[C@H](C)O[C@H]2C)c1 ZINC000296294580 378481026 /nfs/dbraw/zinc/48/10/26/378481026.db2.gz FTDUFYWEIJHLBM-HEHGZKQESA-N 0 3 290.407 2.482 50 0 CEAAHN CN(C(=O)Nc1ccnn1-c1ccccc1)[C@@H]1CCN(C)C1 ZINC000299778399 379134950 /nfs/dbraw/zinc/13/49/50/379134950.db2.gz MOESWRMUWHACTF-CQSZACIVSA-N 0 3 299.378 2.040 50 0 CEAAHN NC1(C(=O)N2CC[C@@H](c3ccccc3Cl)C2)CC1 ZINC000299795813 379142542 /nfs/dbraw/zinc/14/25/42/379142542.db2.gz MTVSZDNOCBFFPO-SNVBAGLBSA-N 0 3 264.756 2.147 50 0 CEAAHN O=C([O-])c1ccc(C[C@H]2CC[N@@H+](C3CCNCC3)C2)cc1 ZINC000072409627 304244396 /nfs/dbraw/zinc/24/43/96/304244396.db2.gz LNDATISLUCLXJQ-CQSZACIVSA-N 0 3 288.391 2.001 50 0 CEAAHN O=C([O-])c1ccc(C[C@H]2CC[N@H+](C3CCNCC3)C2)cc1 ZINC000072409627 304244398 /nfs/dbraw/zinc/24/43/98/304244398.db2.gz LNDATISLUCLXJQ-CQSZACIVSA-N 0 3 288.391 2.001 50 0 CEAAHN CCOC(=O)N1CCN([C@@H]2CCC[C@H](C)C2)CC1 ZINC000000757825 169678128 /nfs/dbraw/zinc/67/81/28/169678128.db2.gz JRDWCVMSBXBIAV-QWHCGFSZSA-N 0 3 254.374 2.339 50 0 CEAAHN CC[C@@H]([NH2+]C(C)C)[C@H](O)c1ccc([O-])c2[nH]c(=O)ccc12 ZINC000019632688 394469881 /nfs/dbraw/zinc/46/98/81/394469881.db2.gz FKNXQNWAXFXVNW-MLGOLLRUSA-N 0 3 290.363 2.044 50 0 in-man CEAAHN Cc1cccc(C)c1-n1nnnc1C1(N)CCCC1 ZINC000021157924 394473737 /nfs/dbraw/zinc/47/37/37/394473737.db2.gz SXABLPQAWGQLTM-UHFFFAOYSA-N 0 3 257.341 2.007 50 0 CEAAHN CCS[C@@H]1CCCC[C@H]1N[C@H]1CCN(C2CC2)C1=O ZINC000252517040 394571991 /nfs/dbraw/zinc/57/19/91/394571991.db2.gz ZCFRXVXJPLPHRK-HZSPNIEDSA-N 0 3 282.453 2.404 50 0 CEAAHN Nc1n[nH]c2nc([C@@H]3CCCCN3)cc(C(F)(F)F)c12 ZINC000072343464 394598578 /nfs/dbraw/zinc/59/85/78/394598578.db2.gz ROHRMNCLHXDFRP-ZETCQYMHSA-N 0 3 285.273 2.374 50 0 CEAAHN CC[C@H](C(=O)[O-])N1CCC[C@H](C[NH+]2CCCCCC2)C1 ZINC000191431192 395358354 /nfs/dbraw/zinc/35/83/54/395358354.db2.gz COQVFJMOJAZHTB-HUUCEWRRSA-N 0 3 282.428 2.438 50 0 CEAAHN CC[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](CN2CCCCCC2)C1 ZINC000191431192 395358357 /nfs/dbraw/zinc/35/83/57/395358357.db2.gz COQVFJMOJAZHTB-HUUCEWRRSA-N 0 3 282.428 2.438 50 0 CEAAHN CC[C@H](C(=O)[O-])[N@H+]1CCC[C@H](CN2CCCCCC2)C1 ZINC000191431192 395358360 /nfs/dbraw/zinc/35/83/60/395358360.db2.gz COQVFJMOJAZHTB-HUUCEWRRSA-N 0 3 282.428 2.438 50 0 CEAAHN COC(C)(C)C[C@@H](C)NC(=O)N1CC[C@H](N2CCCC2)C1 ZINC000074735969 292063839 /nfs/dbraw/zinc/06/38/39/292063839.db2.gz LNYLWYXOHSPAFN-KGLIPLIRSA-N 0 3 297.443 2.070 50 0 CEAAHN Cc1cncc(CCN2CCC[C@@H](c3ccnc(C)n3)C2)n1 ZINC000649490329 396167973 /nfs/dbraw/zinc/16/79/73/396167973.db2.gz AIFWRUMSABOALE-OAHLLOKOSA-N 0 3 297.406 2.306 50 0 CEAAHN C([C@@H]1CCCO1)N(C[C@@H]1CCCO1)C[C@@H]1CCCCO1 ZINC000047775767 400183485 /nfs/dbraw/zinc/18/34/85/400183485.db2.gz WCVJJXADUGBBNI-JYJNAYRXSA-N 0 3 283.412 2.216 50 0 CEAAHN C([C@@H]1CCCO1)N(C[C@@H]1CCCO1)C[C@H]1CCCCO1 ZINC000047775768 400183747 /nfs/dbraw/zinc/18/37/47/400183747.db2.gz WCVJJXADUGBBNI-PMPSAXMXSA-N 0 3 283.412 2.216 50 0 CEAAHN COc1ccc(C(=O)NC[C@@H]2NCCc3ccccc32)cc1 ZINC000262485828 153953237 /nfs/dbraw/zinc/95/32/37/153953237.db2.gz KJYQFHHIRGUKJA-KRWDZBQOSA-N 0 3 296.370 2.312 50 0 CEAAHN CN(C)CCOCCOc1ccccc1Br ZINC000002825151 169835240 /nfs/dbraw/zinc/83/52/40/169835240.db2.gz JIWJYJKKHSPMPB-UHFFFAOYSA-N 0 3 288.185 2.406 50 0 CEAAHN Cc1cc(Cl)ccc1OC[C@@H](O)CN1CCCC1 ZINC000005051571 170061260 /nfs/dbraw/zinc/06/12/60/170061260.db2.gz FIEOFQGPZBPGAG-ZDUSSCGKSA-N 0 3 269.772 2.484 50 0 CEAAHN CN(CCO)CCOCCOc1cccc2ccccc21 ZINC000005699999 170130498 /nfs/dbraw/zinc/13/04/98/170130498.db2.gz RTKIKFKAHJNQDP-UHFFFAOYSA-N 0 3 289.375 2.159 50 0 CEAAHN Fc1ccc(-c2n[nH]cc2CNC[C@H]2CCCO2)cc1 ZINC000006025534 170170000 /nfs/dbraw/zinc/17/00/00/170170000.db2.gz CXWSNJMOFMYFGI-CQSZACIVSA-N 0 3 275.327 2.484 50 0 CEAAHN CN1CCC(NC(=O)Nc2ccccc2F)CC1 ZINC000006699704 170228564 /nfs/dbraw/zinc/22/85/64/170228564.db2.gz MSVDTGOLKZNXLD-UHFFFAOYSA-N 0 3 251.305 2.041 50 0 CEAAHN CCc1ccccc1NC(=S)NCCN(C)C ZINC000007351140 170278695 /nfs/dbraw/zinc/27/86/95/170278695.db2.gz KBRSGCQHIPCTLV-UHFFFAOYSA-N 0 3 251.399 2.097 50 0 CEAAHN CN(C)CCNC(=S)Nc1ccc(Cl)cc1 ZINC000008663787 170344780 /nfs/dbraw/zinc/34/47/80/170344780.db2.gz ISHLWAHSRCMRBP-UHFFFAOYSA-N 0 3 257.790 2.188 50 0 CEAAHN CCN(CC)CCn1cnc2oc(C)c(C)c2c1=N ZINC000008991434 170360919 /nfs/dbraw/zinc/36/09/19/170360919.db2.gz XYASTNSPVYKVHU-UHFFFAOYSA-N 0 3 262.357 2.067 50 0 CEAAHN COc1ccc(CC(=O)N(C)C[C@@H]2CCCCN2C)cc1 ZINC000020390389 171179248 /nfs/dbraw/zinc/17/92/48/171179248.db2.gz OYWRYTUXTQFIPT-HNNXBMFYSA-N 0 3 290.407 2.180 50 0 CEAAHN COc1cccc(C(=O)N(C)C[C@H]2CCCCN2C)c1 ZINC000020568641 171255120 /nfs/dbraw/zinc/25/51/20/171255120.db2.gz OWMVHMGBMHIMMN-CQSZACIVSA-N 0 3 276.380 2.252 50 0 CEAAHN Cc1cc(C)c(CN[C@H]2CCCCNC2=O)cc1C ZINC000037282767 173090142 /nfs/dbraw/zinc/09/01/42/173090142.db2.gz UNIKOZRFHWJQTM-HNNXBMFYSA-N 0 3 260.381 2.370 50 0 CEAAHN COCCN(C)CCCNC(=O)Nc1ccccc1C ZINC000040525314 174313103 /nfs/dbraw/zinc/31/31/03/174313103.db2.gz DYTDJVNGPJUBRL-UHFFFAOYSA-N 0 3 279.384 2.085 50 0 CEAAHN Cc1cc(N)n([C@@H]2CCN(Cc3ccccc3)C2)n1 ZINC000043664708 175086114 /nfs/dbraw/zinc/08/61/14/175086114.db2.gz DFSAHSZVUSPRRV-CQSZACIVSA-N 0 3 256.353 2.221 50 0 CEAAHN CCn1nc(CNCCCOC)c(-c2ccccc2)n1 ZINC000045944858 175387308 /nfs/dbraw/zinc/38/73/08/175387308.db2.gz RZBWQMDCRLSFHR-UHFFFAOYSA-N 0 3 274.368 2.091 50 0 CEAAHN Cc1nn(C)c(N(C)C)c1CN[C@H]1C[C@H]1c1ccccc1 ZINC000065476352 175741937 /nfs/dbraw/zinc/74/19/37/175741937.db2.gz BKIZBJDOZDUTML-HOCLYGCPSA-N 0 3 284.407 2.440 50 0 CEAAHN Cc1cc(C2CCC2)nc(N2CC[C@H](N(C)C)C2)n1 ZINC000071751040 176260188 /nfs/dbraw/zinc/26/01/88/176260188.db2.gz XXBQYRPWNINKRS-ZDUSSCGKSA-N 0 3 260.385 2.193 50 0 CEAAHN CCCN1CCCN(C(=O)Cc2cccc(OC)c2)CC1 ZINC000071850296 176276474 /nfs/dbraw/zinc/27/64/74/176276474.db2.gz FUEWEZHZCIQOOU-UHFFFAOYSA-N 0 3 290.407 2.182 50 0 CEAAHN NC(=O)[C@H](N[C@@H]1CCc2ccccc2C1)c1ccccc1 ZINC000071892837 176291747 /nfs/dbraw/zinc/29/17/47/176291747.db2.gz OKNZCKWZUZVQDK-IAGOWNOFSA-N 0 3 280.371 2.360 50 0 CEAAHN CN1CCC(NC(=O)Cc2ccc(Cl)cc2F)CC1 ZINC000072115588 176318290 /nfs/dbraw/zinc/31/82/90/176318290.db2.gz ZWOLIVURQGKHHL-UHFFFAOYSA-N 0 3 284.762 2.232 50 0 CEAAHN c1ccc(-c2nnc3sc(CCN4CCCC4)nn32)cc1 ZINC000072333586 176370616 /nfs/dbraw/zinc/37/06/16/176370616.db2.gz SMRQESIJIPPVOE-UHFFFAOYSA-N 0 3 299.403 2.491 50 0 CEAAHN Cc1ccsc1CN1CC[C@]2(CN(C)C(=O)O2)C1 ZINC000072411930 176398807 /nfs/dbraw/zinc/39/88/07/176398807.db2.gz XUWDBQKGOUDZQQ-ZDUSSCGKSA-N 0 3 266.366 2.083 50 0 CEAAHN CC(C)(N)C(=O)N1CCC[C@H](COc2ccc(F)cc2)C1 ZINC000077485614 177273753 /nfs/dbraw/zinc/27/37/53/177273753.db2.gz DYURYKNSFGMFAI-LBPRGKRZSA-N 0 3 294.370 2.180 50 0 CEAAHN COc1ncccc1CN1CC[C@@H](O)CC(C)(C)C1 ZINC000395353787 270345952 /nfs/dbraw/zinc/34/59/52/270345952.db2.gz TZFSORBPOYCEQY-CYBMUJFWSA-N 0 3 264.369 2.073 50 0 CEAAHN CN[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000212741761 273975196 /nfs/dbraw/zinc/97/51/96/273975196.db2.gz XMFDTGLPASMKMA-STQMWFEESA-N 0 3 278.352 2.063 50 0 CEAAHN COC[C@H](N[C@H]1C[C@H](C)N(c2ccccc2)C1=O)C1CC1 ZINC000090115376 277601072 /nfs/dbraw/zinc/60/10/72/277601072.db2.gz DQDGSHSSXXIDKS-RCBQFDQVSA-N 0 3 288.391 2.195 50 0 CEAAHN COc1csc(C(=O)Nc2cnccc2N(C)C)c1 ZINC000096446293 278079144 /nfs/dbraw/zinc/07/91/44/278079144.db2.gz GQRAKAQKQSFMRK-UHFFFAOYSA-N 0 3 277.349 2.470 50 0 CEAAHN CC(=O)c1ccc(OC[C@H](O)CN2CCC(C)CC2)cc1 ZINC000001475536 278248795 /nfs/dbraw/zinc/24/87/95/278248795.db2.gz KKQVNAAAMHJHCK-MRXNPFEDSA-N 0 3 291.391 2.361 50 0 aggregator CEAAHN Cc1n[nH]c(C)c1CNCC(C)(C)N1C[C@H](C)O[C@@H](C)C1 ZINC000097159508 293099281 /nfs/dbraw/zinc/09/92/81/293099281.db2.gz VZFNWIWKPJILNT-RYUDHWBXSA-N 0 3 294.443 2.004 50 0 CEAAHN Cc1nc2c(s1)[C@@H](N[C@@H]1CCC(=O)N(C)C1)CCC2 ZINC000095422848 293431806 /nfs/dbraw/zinc/43/18/06/293431806.db2.gz KDTKHOWHYPQJFV-PWSUYJOCSA-N 0 3 279.409 2.039 50 0 CEAAHN COc1cc2c(cc1O)[C@H](CN1CCCCC1)N(C)CC2 ZINC000022027002 295037841 /nfs/dbraw/zinc/03/78/41/295037841.db2.gz VIEOISNGHXLGLC-HNNXBMFYSA-N 0 3 290.407 2.416 50 0 CEAAHN N=C1Nc2nc3ccccc3n2[C@@H](c2ccc(O)cc2)N1 ZINC000004741626 295210429 /nfs/dbraw/zinc/21/04/29/295210429.db2.gz AWBZIKHHIGZFCS-ZDUSSCGKSA-N 0 3 279.303 2.029 50 0 CEAAHN Cc1ccc2c(c1)c(CN[C@H]1CCSC1)nn2C ZINC000534646605 328330004 /nfs/dbraw/zinc/33/00/04/328330004.db2.gz KEZWJFWMMAWYQH-NSHDSACASA-N 0 3 261.394 2.477 50 0 CEAAHN CC(C)C1(NC(=O)N2CCN(c3ccncc3)CC2)CC1 ZINC000534655099 328339430 /nfs/dbraw/zinc/33/94/30/328339430.db2.gz UVUULWZIKOMYFF-UHFFFAOYSA-N 0 3 288.395 2.102 50 0 CEAAHN Cc1cccc2c1ncc(C)c2N1CCC[C@@](O)(CO)C1 ZINC000584218768 327065922 /nfs/dbraw/zinc/06/59/22/327065922.db2.gz FMNOMPVNAZROKP-KRWDZBQOSA-N 0 3 286.375 2.175 50 0 CEAAHN Cn1c2ccccc2c(Br)c1CNCCCO ZINC000873007325 640554477 /nfs/dbraw/zinc/55/44/77/640554477.db2.gz LVASKFCSONUYEA-UHFFFAOYSA-N 0 3 297.196 2.413 50 0 CEAAHN CC1(C)Cc2cccc(CN3CCC[C@@H](C(N)=O)C3)c2O1 ZINC000154988322 641045495 /nfs/dbraw/zinc/04/54/95/641045495.db2.gz IVJGKHUQNUEJAQ-CQSZACIVSA-N 0 3 288.391 2.097 50 0 CEAAHN Cc1nonc1Cc1nc(-c2ccc(CN(C)C)cc2)no1 ZINC000863950303 646857581 /nfs/dbraw/zinc/85/75/81/646857581.db2.gz KIICIOQRTUDKLQ-UHFFFAOYSA-N 0 3 299.334 2.080 50 0 CEAAHN Cc1cccnc1C[C@H](C)NC(=O)C(C)(C)N1CCCC1 ZINC000426403823 804815730 /nfs/dbraw/zinc/81/57/30/804815730.db2.gz WQLJMQAEVIJMGR-AWEZNQCLSA-N 0 3 289.423 2.312 50 0 CEAAHN CN1CCCCC[C@H]1C(=O)NCc1ccsc1 ZINC000823778696 810627622 /nfs/dbraw/zinc/62/76/22/810627622.db2.gz YUKGMNVIMBOIHP-LBPRGKRZSA-N 0 3 252.383 2.239 50 0 CEAAHN Cc1nc(N[C@H]2CCCN(C)C2)nc2c1CCCC2 ZINC000823771461 810627688 /nfs/dbraw/zinc/62/76/88/810627688.db2.gz NIYCAMXRGARGFA-LBPRGKRZSA-N 0 3 260.385 2.170 50 0 CEAAHN COC[C@@H](Cc1ccccc1)N[C@H](C)c1cnn(C)c1 ZINC000097017110 230386396 /nfs/dbraw/zinc/38/63/96/230386396.db2.gz GLXLYQFMMKJIQP-CZUORRHYSA-N 0 3 273.380 2.328 50 0 CEAAHN Cc1ccc([C@@H](C)CCN2CCc3[nH]nc(CO)c3C2)o1 ZINC000097743103 230386820 /nfs/dbraw/zinc/38/68/20/230386820.db2.gz DGCVENGUEHLYEP-NSHDSACASA-N 0 3 289.379 2.355 50 0 CEAAHN Cc1cccc(CN2CCCO[C@@H](CN3CCCC3)C2)n1 ZINC000097743526 230387271 /nfs/dbraw/zinc/38/72/71/230387271.db2.gz ALLWXTHVEQSCHR-KRWDZBQOSA-N 0 3 289.423 2.077 50 0 CEAAHN CCn1c2ccc(F)cc2nc1CN[C@H](CCO)C1CC1 ZINC000095941332 185036225 /nfs/dbraw/zinc/03/62/25/185036225.db2.gz RJAXNBOGGBVRFW-CYBMUJFWSA-N 0 3 291.370 2.446 50 0 CEAAHN COc1ccc(C)cc1[C@@H](C)N[C@@H](C)CCS(C)(=O)=O ZINC000095969375 185047659 /nfs/dbraw/zinc/04/76/59/185047659.db2.gz GZSDBVQKOCIBQB-QWHCGFSZSA-N 0 3 299.436 2.477 50 0 CEAAHN Cc1nccn1CCCN(C)Cc1cnc2ccccn12 ZINC000095981749 185054397 /nfs/dbraw/zinc/05/43/97/185054397.db2.gz STRTYCBBINUSTA-UHFFFAOYSA-N 0 3 283.379 2.361 50 0 CEAAHN CC(C)[C@H](N)C(=O)N1CCC[C@H]1C[C@@H](O)c1ccccc1 ZINC000121585655 365590637 /nfs/dbraw/zinc/59/06/37/365590637.db2.gz GJAKWIPJLZYQOU-XHSDSOJGSA-N 0 3 290.407 2.084 50 0 CEAAHN CCN1CCC(Cc2nc(CSC)no2)CC1 ZINC000096135684 185104467 /nfs/dbraw/zinc/10/44/67/185104467.db2.gz PLZJKLQAEURYNX-UHFFFAOYSA-N 0 3 255.387 2.207 50 0 CEAAHN CN(C)Cc1ccc(-c2nc([C@H]3CCOC3)no2)cc1 ZINC000096133036 185104571 /nfs/dbraw/zinc/10/45/71/185104571.db2.gz XBTWAIKSBDZVDT-ZDUSSCGKSA-N 0 3 273.336 2.302 50 0 CEAAHN CN(C)C[C@H]1CSCC[C@]1(O)c1ccccc1 ZINC000000347729 282141478 /nfs/dbraw/zinc/14/14/78/282141478.db2.gz HZTKLYGFXYAAIP-KBPBESRZSA-N 0 3 251.395 2.189 50 0 CEAAHN Cc1n[nH]c(C)c1CN[C@@H]1CCN(Cc2ccccc2)C1 ZINC000037047774 361893690 /nfs/dbraw/zinc/89/36/90/361893690.db2.gz CTVPYUGBCPNSHE-MRXNPFEDSA-N 0 3 284.407 2.391 50 0 CEAAHN O=C(NCCCCOc1ccccc1)[C@H]1CCCCN1 ZINC000096999970 185149561 /nfs/dbraw/zinc/14/95/61/185149561.db2.gz YPJHSMXFRHRELN-OAHLLOKOSA-N 0 3 276.380 2.104 50 0 CEAAHN Clc1cc(Br)ccc1OC1CNC1 ZINC000039953915 361990238 /nfs/dbraw/zinc/99/02/38/361990238.db2.gz APJIHOZSVLJOJV-UHFFFAOYSA-N 0 3 262.534 2.453 50 0 CEAAHN C[C@H](CNC(=O)[C@]1(C)CC1(Cl)Cl)N1CCCC1 ZINC000042507501 362099140 /nfs/dbraw/zinc/09/91/40/362099140.db2.gz BOPHRYSYAXQLIZ-KOLCDFICSA-N 0 3 279.211 2.171 50 0 CEAAHN C[C@@H](CNC(=O)[C@@]1(C)CC1(Cl)Cl)N1CCCC1 ZINC000042507505 362099717 /nfs/dbraw/zinc/09/97/17/362099717.db2.gz BOPHRYSYAXQLIZ-GXSJLCMTSA-N 0 3 279.211 2.171 50 0 CEAAHN NC[C@](O)(c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000047843942 362227803 /nfs/dbraw/zinc/22/78/03/362227803.db2.gz SPYLGXGGEQVFTP-QMMMGPOBSA-N 0 3 273.176 2.414 50 0 CEAAHN CC[C@H](N)C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1 ZINC000095466870 344237380 /nfs/dbraw/zinc/23/73/80/344237380.db2.gz KHYCZWKPDMKBNX-KGLIPLIRSA-N 0 3 260.381 2.376 50 0 CEAAHN C[C@H]1C[C@H](NCc2ccnn2C)CN(Cc2ccccc2)C1 ZINC000097095421 344242683 /nfs/dbraw/zinc/24/26/83/344242683.db2.gz PMZMURJANLUGRF-RDJZCZTQSA-N 0 3 298.434 2.420 50 0 CEAAHN CCCC[C@H](N)C(=O)N1CCc2c(F)cc(F)cc2C1 ZINC000195554409 344521926 /nfs/dbraw/zinc/52/19/26/344521926.db2.gz QEFUDYKPEGXKPZ-AWEZNQCLSA-N 0 3 282.334 2.367 50 0 CEAAHN Cc1ccc(F)cc1CN[C@H]1CCCC[C@H]1C(N)=O ZINC000195562079 344521974 /nfs/dbraw/zinc/52/19/74/344521974.db2.gz CLKOYRWLIATACN-KGLIPLIRSA-N 0 3 264.344 2.268 50 0 CEAAHN Cn1cc([C@](C)(O)CNCc2sccc2Cl)cn1 ZINC000225610936 344546527 /nfs/dbraw/zinc/54/65/27/344546527.db2.gz QVIBDSIUHAENQL-GFCCVEGCSA-N 0 3 285.800 2.132 50 0 CEAAHN CS[C@@H]1CCC[C@@H]1N(C)C[C@H](O)C(F)(F)F ZINC000253370189 344644588 /nfs/dbraw/zinc/64/45/88/344644588.db2.gz NMWVTGKNZUXKJH-YIZRAAEISA-N 0 3 257.321 2.126 50 0 CEAAHN CN1CCC(NC(=O)CCCc2ccccc2)CC1 ZINC000004750549 530050174 /nfs/dbraw/zinc/05/01/74/530050174.db2.gz RWFQCZLCIZMOQT-UHFFFAOYSA-N 0 3 260.381 2.220 50 0 CEAAHN Cc1cccc(N2CCN([C@H](C)Cn3cccn3)CC2)c1 ZINC000584894349 345001008 /nfs/dbraw/zinc/00/10/08/345001008.db2.gz XCLKWLJKVNXJFK-MRXNPFEDSA-N 0 3 284.407 2.402 50 0 CEAAHN c1cnn(C[C@@H](NC2CCOCC2)c2ccccc2)c1 ZINC000584893493 345001051 /nfs/dbraw/zinc/00/10/51/345001051.db2.gz KJLRNXAQEYTGPQ-MRXNPFEDSA-N 0 3 271.364 2.393 50 0 CEAAHN Cc1ncsc1CNC1C(C)(C)C(O)C1(C)C ZINC000585134921 345006758 /nfs/dbraw/zinc/00/67/58/345006758.db2.gz PKTRKAIXZXXSKB-UHFFFAOYSA-N 0 3 254.399 2.337 50 0 CEAAHN CC(C)=C=C1[C@@H](CN2CCCN(C=O)CC2)C1(C)C ZINC000585136944 345007057 /nfs/dbraw/zinc/00/70/57/345007057.db2.gz ZJTJGFYLWZFKTJ-OAHLLOKOSA-N 0 3 262.397 2.298 50 0 CEAAHN CCOc1ccc(CN(C(=O)[C@H](C)NC)C2CC2)cc1 ZINC000055568601 362553101 /nfs/dbraw/zinc/55/31/01/362553101.db2.gz GDLJKRAHASAWTP-LBPRGKRZSA-N 0 3 276.380 2.184 50 0 CEAAHN CN(CC1CC1)C(=O)CN(C[C@H]1CCCO1)C1CCCC1 ZINC000075831529 282386649 /nfs/dbraw/zinc/38/66/49/282386649.db2.gz GNCYHUDVGPTTMP-MRXNPFEDSA-N 0 3 294.439 2.278 50 0 CEAAHN COCc1ccc(C(=O)N(CCN(C)C)CC(C)C)cc1 ZINC000058885466 362642569 /nfs/dbraw/zinc/64/25/69/362642569.db2.gz USIJCFYDGOPEMS-UHFFFAOYSA-N 0 3 292.423 2.493 50 0 CEAAHN CN1CCC(NC(=O)c2ncoc2-c2ccccc2)CC1 ZINC000064556782 362791312 /nfs/dbraw/zinc/79/13/12/362791312.db2.gz GVGMWDMFBXLRGT-UHFFFAOYSA-N 0 3 285.347 2.166 50 0 CEAAHN C[C@H]1CN(Cc2ccccc2Cn2cccn2)CCN1C ZINC000065399099 362816663 /nfs/dbraw/zinc/81/66/63/362816663.db2.gz LKTUATWWUTVRJF-HNNXBMFYSA-N 0 3 284.407 2.067 50 0 CEAAHN CN1CC=C(CNC(=O)/C=C/c2ccccc2)CC1 ZINC000065383441 362814142 /nfs/dbraw/zinc/81/41/42/362814142.db2.gz AEVYNZIVCMCRAZ-BQYQJAHWSA-N 0 3 256.349 2.078 50 0 CEAAHN CC(C)(N)c1cn(Cc2ccc(Cl)cc2)nn1 ZINC000066091315 362851089 /nfs/dbraw/zinc/85/10/89/362851089.db2.gz LKAZXBDEYKOJOI-UHFFFAOYSA-N 0 3 250.733 2.174 50 0 CEAAHN CCCNC(=O)NC[C@H]1CCCN(Cc2ccco2)C1 ZINC000067604003 362912803 /nfs/dbraw/zinc/91/28/03/362912803.db2.gz MQXCHOOTILKFEN-CYBMUJFWSA-N 0 3 279.384 2.201 50 0 CEAAHN CN1C[C@H]2CC[C@@H]1CN(Cc1cc(C(C)(C)C)n[nH]1)C2 ZINC000091643498 180214254 /nfs/dbraw/zinc/21/42/54/180214254.db2.gz UYQHWIFNRAQTPZ-TZMCWYRMSA-N 0 3 276.428 2.233 50 0 CEAAHN C[C@]1(c2ccccc2)CCCN(CCOCCO)C1 ZINC000091769020 180249729 /nfs/dbraw/zinc/24/97/29/180249729.db2.gz WAPZYHONROYBDC-INIZCTEOSA-N 0 3 263.381 2.049 50 0 CEAAHN N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1c1ccccc1 ZINC000092037473 180309919 /nfs/dbraw/zinc/30/99/19/180309919.db2.gz HCNWMKGEJDTIDJ-NEPJUHHUSA-N 0 3 286.297 2.282 50 0 CEAAHN c1cnn(CC2CCN(CCc3ccncc3)CC2)c1 ZINC000105920139 186090292 /nfs/dbraw/zinc/09/02/92/186090292.db2.gz VPDZUGYWELWJNH-UHFFFAOYSA-N 0 3 270.380 2.233 50 0 CEAAHN Cc1cc(CNC[C@H]2CN(C3CC3)CCO2)ccc1F ZINC000106380756 186112402 /nfs/dbraw/zinc/11/24/02/186112402.db2.gz ARJKCBACTBERCS-HNNXBMFYSA-N 0 3 278.371 2.087 50 0 CEAAHN Cc1cnn(C[C@@H]2CN(CC3CCCC3)CCO2)c1 ZINC000069483669 362972626 /nfs/dbraw/zinc/97/26/26/362972626.db2.gz CECLVJLJDPNLLI-HNNXBMFYSA-N 0 3 263.385 2.083 50 0 CEAAHN CN1CCC[C@H]1[C@@H]1CCCN1C(=O)COC1CCCCC1 ZINC000069521122 362974725 /nfs/dbraw/zinc/97/47/25/362974725.db2.gz GKCNYZDLWVXJEP-HOTGVXAUSA-N 0 3 294.439 2.421 50 0 CEAAHN Cc1nc(C)c(C(=O)N2CCC[C@H]2[C@H]2CCCN2C)s1 ZINC000069536127 362978554 /nfs/dbraw/zinc/97/85/54/362978554.db2.gz PFFBOOAONQVAEC-OLZOCXBDSA-N 0 3 293.436 2.459 50 0 CEAAHN C[C@H](O)[C@H]1CCCCN1C[C@H](O)c1cccc(F)c1 ZINC000069590540 362982522 /nfs/dbraw/zinc/98/25/22/362982522.db2.gz VYDFACXDDYZPHH-GLQYFDAESA-N 0 3 267.344 2.094 50 0 CEAAHN Cc1c[nH]c(CN[C@H](C)[C@H](c2ccccc2)N(C)C)n1 ZINC000585093645 539891971 /nfs/dbraw/zinc/89/19/71/539891971.db2.gz VDLXIKRTCAAOKI-CZUORRHYSA-N 0 3 272.396 2.499 50 0 CEAAHN CCOc1ccccc1CN(C)C(=O)[C@H](N)C(C)(C)C ZINC000157621923 188328474 /nfs/dbraw/zinc/32/84/74/188328474.db2.gz ZDFWDGLFGGWFOE-AWEZNQCLSA-N 0 3 278.396 2.417 50 0 CEAAHN Cc1cccc2c1CC[C@H]2NC(=O)C[C@H]1CSCCN1 ZINC000132857851 366175170 /nfs/dbraw/zinc/17/51/70/366175170.db2.gz UQDMWJUZEAPNQM-SWLSCSKDSA-N 0 3 290.432 2.194 50 0 CEAAHN O=C1[C@@H](NC2CCSCC2)CCN1c1ccccc1 ZINC000089845605 540159667 /nfs/dbraw/zinc/15/96/67/540159667.db2.gz PNFXDHVSVPRATD-AWEZNQCLSA-N 0 3 276.405 2.277 50 0 CEAAHN CN1CC[C@@H]2[C@H](CCCN2C(=O)CSC(C)(C)C)C1 ZINC000095426803 540162599 /nfs/dbraw/zinc/16/25/99/540162599.db2.gz SDCQQFLWTYNNQD-CHWSQXEVSA-N 0 3 284.469 2.461 50 0 CEAAHN NC(=O)CN1CCC[C@H]1[C@@H]1CCCc2ccccc21 ZINC000095407316 540163493 /nfs/dbraw/zinc/16/34/93/540163493.db2.gz DMSMCXGFKJDXCB-CABCVRRESA-N 0 3 258.365 2.056 50 0 CEAAHN C[C@H]1C[C@@H](NC(C)(C)C(=O)NCC(C)(C)C)CN1C1CC1 ZINC000097038376 291082106 /nfs/dbraw/zinc/08/21/06/291082106.db2.gz PTCXZGLEULKINH-QWHCGFSZSA-N 0 3 295.471 2.142 50 0 CEAAHN C[C@@H](NC[C@H]1CCCN1c1cccnn1)c1cccnc1 ZINC000078766543 363552543 /nfs/dbraw/zinc/55/25/43/363552543.db2.gz KFSZRDRLNNSEBL-UKRRQHHQSA-N 0 3 283.379 2.191 50 0 CEAAHN Cc1ccc(OC2CN(C3CCN(C)CC3)C2)cc1 ZINC000670472585 540429417 /nfs/dbraw/zinc/42/94/17/540429417.db2.gz OEAOFHRDTKJIEN-UHFFFAOYSA-N 0 3 260.381 2.152 50 0 CEAAHN c1ccc(Cn2c3ccccc3nc2N2CCNCC2)cc1 ZINC000000007943 361116663 /nfs/dbraw/zinc/11/66/63/361116663.db2.gz PWWDCRQZITYKDV-UHFFFAOYSA-N 0 3 292.386 2.494 50 0 investigational CEAAHN CN(CCc1ccccn1)Cc1ccc2c(c1)OCO2 ZINC000000300373 361158120 /nfs/dbraw/zinc/15/81/20/361158120.db2.gz WZNGJSVNVBNHKF-UHFFFAOYSA-N 0 3 270.332 2.485 50 0 CEAAHN CN(C)CCSc1nnc2c3ccccc3n(C)c2n1 ZINC000000997193 361196138 /nfs/dbraw/zinc/19/61/38/361196138.db2.gz QUEXRPZRSOEANT-UHFFFAOYSA-N 0 3 287.392 2.170 50 0 CEAAHN CC[NH+](CC)CC[N-]c1nc(-c2ccccc2)no1 ZINC000003651835 361287847 /nfs/dbraw/zinc/28/78/47/361287847.db2.gz HFXOMPIWXDVHSZ-UHFFFAOYSA-N 0 3 260.341 2.490 50 0 CEAAHN O=C(Nc1ccccc1)NC1CCN(C2CC2)CC1 ZINC000010464480 361352415 /nfs/dbraw/zinc/35/24/15/361352415.db2.gz LHWURLPACUHVSR-UHFFFAOYSA-N 0 3 259.353 2.435 50 0 CEAAHN C[C@@H]1CN(C2CCN(Cc3cccnc3)CC2)C[C@H](C)O1 ZINC000013513771 361428895 /nfs/dbraw/zinc/42/88/95/361428895.db2.gz AVZDUXAFQAAHDB-GASCZTMLSA-N 0 3 289.423 2.155 50 0 CEAAHN CSCC(=O)N[C@H]1CCCN(CCc2ccccc2)C1 ZINC000015061631 361464130 /nfs/dbraw/zinc/46/41/30/361464130.db2.gz KXTWBYXIZKVEPP-HNNXBMFYSA-N 0 3 292.448 2.173 50 0 CEAAHN CN1CCC(NC(=O)Cc2ccccc2Cl)CC1 ZINC000016605049 361493049 /nfs/dbraw/zinc/49/30/49/361493049.db2.gz XYUBWMQXAMFYTD-UHFFFAOYSA-N 0 3 266.772 2.093 50 0 CEAAHN CCc1ccc(C(=O)NCCN2CCCCC2)cc1 ZINC000016603221 361493253 /nfs/dbraw/zinc/49/32/53/361493253.db2.gz ZVNLFRSMGKIAKW-UHFFFAOYSA-N 0 3 260.381 2.465 50 0 CEAAHN Cc1ccc(N2C(=O)C[C@@H](NC3CCCC3)C2=O)cc1 ZINC000019210603 361521706 /nfs/dbraw/zinc/52/17/06/361521706.db2.gz JUUIWTPZPJYFOV-CQSZACIVSA-N 0 3 272.348 2.159 50 0 CEAAHN CCN1CCN(CCC(=O)Nc2ccc(C)c(C)c2)CC1 ZINC000019528177 361541838 /nfs/dbraw/zinc/54/18/38/361541838.db2.gz RLKGBJVXSMEBMH-UHFFFAOYSA-N 0 3 289.423 2.270 50 0 CEAAHN C[C@@H]1CN(C2CCN(Cc3ccncc3)CC2)C[C@@H](C)O1 ZINC000019889910 361564060 /nfs/dbraw/zinc/56/40/60/361564060.db2.gz SSWACDZPHXMSIO-HUUCEWRRSA-N 0 3 289.423 2.155 50 0 CEAAHN CCN1CCN(CCC(=O)Nc2ccccc2Cl)CC1 ZINC000019528187 361542398 /nfs/dbraw/zinc/54/23/98/361542398.db2.gz VAPXLTZAGFLGDS-UHFFFAOYSA-N 0 3 295.814 2.306 50 0 CEAAHN COc1cccc2c1OC[C@@H](NCc1ncccc1C)C2 ZINC000019745713 361550462 /nfs/dbraw/zinc/55/04/62/361550462.db2.gz OJYDRZJMLHPGGP-AWEZNQCLSA-N 0 3 284.359 2.492 50 0 CEAAHN CCN1CCN(C/C=C/COc2cccc(OC)c2)CC1 ZINC000023116725 361593067 /nfs/dbraw/zinc/59/30/67/361593067.db2.gz WQSVTQUZJATPBK-SNAWJCMRSA-N 0 3 290.407 2.268 50 0 CEAAHN CCN1CCN(C/C=C/COc2ccc(OC)cc2)CC1 ZINC000023116699 361593225 /nfs/dbraw/zinc/59/32/25/361593225.db2.gz QPIXBCZOWVLXRM-SNAWJCMRSA-N 0 3 290.407 2.268 50 0 CEAAHN NC(=O)[C@@H](NCCc1ccc(F)cc1)c1ccccc1 ZINC000026163829 361637172 /nfs/dbraw/zinc/63/71/72/361637172.db2.gz IPSSKKYMZUPTNY-HNNXBMFYSA-N 0 3 272.323 2.184 50 0 CEAAHN O[C@@H](CNCc1ccccc1)c1ccc2c(c1)OCO2 ZINC000032118514 361729614 /nfs/dbraw/zinc/72/96/14/361729614.db2.gz NHRNHJXFMSOUKY-AWEZNQCLSA-N 0 3 271.316 2.239 50 0 CEAAHN FC(F)(F)CCN(CCn1cncn1)C1CCCC1 ZINC000084681459 363820576 /nfs/dbraw/zinc/82/05/76/363820576.db2.gz QBNNEJSCCJDUON-UHFFFAOYSA-N 0 3 276.306 2.475 50 0 CEAAHN NCc1ccc2c(n1)CCN(Cc1ccccc1)C2 ZINC000089222902 363949655 /nfs/dbraw/zinc/94/96/55/363949655.db2.gz GEIWZKPROVZWOG-UHFFFAOYSA-N 0 3 253.349 2.099 50 0 CEAAHN C[C@H](CSC(C)(C)C)NC[C@H]1CCCS1(=O)=O ZINC000090466173 364058739 /nfs/dbraw/zinc/05/87/39/364058739.db2.gz PTIIUJKPNXKILG-GHMZBOCLSA-N 0 3 279.471 2.073 50 0 CEAAHN CCOCC1CC[NH+](Cc2nc(C)ccc2[O-])CC1 ZINC000093393874 364175515 /nfs/dbraw/zinc/17/55/15/364175515.db2.gz ZKDQNMVJFBBDGT-UHFFFAOYSA-N 0 3 264.369 2.344 50 0 CEAAHN c1cc2nonc2c(CN2CCC[C@]3(CCOC3)C2)c1 ZINC000095387555 364354210 /nfs/dbraw/zinc/35/42/10/364354210.db2.gz NIMXHVPJXONXEY-HNNXBMFYSA-N 0 3 273.336 2.225 50 0 CEAAHN C[C@@H](N[C@@H](C)c1ccc(-n2ccnc2)cc1)C(=O)NC1CC1 ZINC000095401964 364359426 /nfs/dbraw/zinc/35/94/26/364359426.db2.gz KQQXONODNPGVMS-QWHCGFSZSA-N 0 3 298.390 2.190 50 0 CEAAHN COCCCN(C)CCNc1ncc(Cl)cc1F ZINC000095408935 364362829 /nfs/dbraw/zinc/36/28/29/364362829.db2.gz ALYKTOIMLOTBTR-UHFFFAOYSA-N 0 3 275.755 2.254 50 0 CEAAHN Cc1cc(N(CCN(C)C)Cc2cccs2)ncn1 ZINC000095413859 364365292 /nfs/dbraw/zinc/36/52/92/364365292.db2.gz AIZWKQUCIKHVQM-UHFFFAOYSA-N 0 3 276.409 2.415 50 0 CEAAHN CC(C)C[C@@H](NC[C@H](C)N1CCOCC1)c1ccccn1 ZINC000095419668 364367996 /nfs/dbraw/zinc/36/79/96/364367996.db2.gz BCAROHFIWOVXQY-DOTOQJQBSA-N 0 3 291.439 2.479 50 0 CEAAHN O[C@@H](CN[C@H]1CCc2ccc(F)cc21)COCC1CC1 ZINC000095421429 364369979 /nfs/dbraw/zinc/36/99/79/364369979.db2.gz UBSFONVLXLSTMW-HOCLYGCPSA-N 0 3 279.355 2.190 50 0 CEAAHN CCC[C@@H](N)C(=O)N1CC[C@@H](Oc2ccccc2Cl)C1 ZINC000095466893 364388099 /nfs/dbraw/zinc/38/80/99/364388099.db2.gz DXRLVWDYRMPWRC-DGCLKSJQSA-N 0 3 296.798 2.447 50 0 CEAAHN 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ZINC000012485187 361386936 /nfs/dbraw/zinc/38/69/36/361386936.db2.gz OXHPIJJUTCARFN-AWEZNQCLSA-N 0 3 296.378 2.078 50 0 CEAAHN CC(C)(C)OC(=O)NCCC[C@@H](N)c1cccnc1 ZINC000012357266 361379091 /nfs/dbraw/zinc/37/90/91/361379091.db2.gz HODMFNFJPRRBMQ-GFCCVEGCSA-N 0 3 265.357 2.386 50 0 CEAAHN COCCNCc1cccc(Oc2ncccn2)c1 ZINC000013731648 361439485 /nfs/dbraw/zinc/43/94/85/361439485.db2.gz JLRHNNOPNKYNES-UHFFFAOYSA-N 0 3 259.309 2.005 50 0 CEAAHN COc1cc2c(cc1OC)CN(C1CCN(C)CC1)CC2 ZINC000016663279 361495368 /nfs/dbraw/zinc/49/53/68/361495368.db2.gz IXPWSGOJGYOZAQ-UHFFFAOYSA-N 0 3 290.407 2.156 50 0 CEAAHN Cc1cc([C@H]2CCCN(Cc3ccncc3)C2)n[nH]1 ZINC000084072943 363796426 /nfs/dbraw/zinc/79/64/26/363796426.db2.gz PGMZLVQBMWOLGC-AWEZNQCLSA-N 0 3 256.353 2.493 50 0 CEAAHN Cc1cc([C@H]2CCCN(Cc3ccncc3)C2)[nH]n1 ZINC000084072943 363796428 /nfs/dbraw/zinc/79/64/28/363796428.db2.gz PGMZLVQBMWOLGC-AWEZNQCLSA-N 0 3 256.353 2.493 50 0 CEAAHN CN1CCN(C2CCN(Cc3cccc(F)c3)CC2)CC1 ZINC000019889853 361564576 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CC1CCN(C[C@@H]2CCC[N@H+](CCCC(=O)[O-])C2)CC1 ZINC000116388554 365054410 /nfs/dbraw/zinc/05/44/10/365054410.db2.gz WNDOACKIVOJQKK-OAHLLOKOSA-N 0 3 282.428 2.295 50 0 CEAAHN CC1CCN(C[C@@H]2CCC[N@@H+](CCCC(=O)[O-])C2)CC1 ZINC000116388554 365054413 /nfs/dbraw/zinc/05/44/13/365054413.db2.gz WNDOACKIVOJQKK-OAHLLOKOSA-N 0 3 282.428 2.295 50 0 CEAAHN COc1cc(C)ccc1OCCN1C[C@H]2CC[C@@H](C1)[C@H]2O ZINC000244691615 370794093 /nfs/dbraw/zinc/79/40/93/370794093.db2.gz JFYKYCKATPAXLG-HALDLXJZSA-N 0 3 291.391 2.085 50 0 CEAAHN CCc1nccn1CCN1CC[C@H](n2nc(C)cc2C)C1 ZINC000244899314 370802917 /nfs/dbraw/zinc/80/29/17/370802917.db2.gz ZHQUFTMCUZFBSL-HNNXBMFYSA-N 0 3 287.411 2.206 50 0 CEAAHN Cc1nc(CN)ccc1C(=O)N[C@H](c1ccccn1)C(C)C ZINC000170059461 367374403 /nfs/dbraw/zinc/37/44/03/367374403.db2.gz BTTIURFZQMZJLO-INIZCTEOSA-N 0 3 298.390 2.371 50 0 CEAAHN CN1CCC(NC(=O)NCc2ccc(Cl)cc2F)CC1 ZINC000187033605 369089745 /nfs/dbraw/zinc/08/97/45/369089745.db2.gz UHNAYFOMVVNRQI-UHFFFAOYSA-N 0 3 299.777 2.373 50 0 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CEAAHN CN(C[C@@H]1CCCN1C)c1nc(-c2ccccc2)no1 ZINC000643198554 372965953 /nfs/dbraw/zinc/96/59/53/372965953.db2.gz ARZIOJSYVMEQHD-ZDUSSCGKSA-N 0 3 272.352 2.267 50 0 CEAAHN CCCOCC(=O)Nc1ccc(CN(C)C)c(C)c1 ZINC000408520001 375508484 /nfs/dbraw/zinc/50/84/84/375508484.db2.gz JCYGMKFCHSXOSB-UHFFFAOYSA-N 0 3 264.369 2.422 50 0 CEAAHN CCc1ccc(C(=O)NC2(CN3CCCCC3)CC2)[nH]1 ZINC000426530439 377415201 /nfs/dbraw/zinc/41/52/01/377415201.db2.gz NRMCBFRDXUZQNJ-UHFFFAOYSA-N 0 3 275.396 2.325 50 0 CEAAHN Cc1ccc([C@H](CNC(=O)c2cncnc2C)N(C)C)cc1 ZINC000299311912 378959217 /nfs/dbraw/zinc/95/92/17/378959217.db2.gz FOXZVKQAKVQYLJ-INIZCTEOSA-N 0 3 298.390 2.126 50 0 CEAAHN Fc1cccc(CN2CCC(N3CCOCC3)CC2)c1 ZINC000521393995 379527744 /nfs/dbraw/zinc/52/77/44/379527744.db2.gz DXESUNOHRXUWDG-UHFFFAOYSA-N 0 3 278.371 2.122 50 0 CEAAHN COc1ccc([C@@H](C)N[C@@H](C)Cn2cncn2)c(OC)c1 ZINC000096476755 533112095 /nfs/dbraw/zinc/11/20/95/533112095.db2.gz SGXVXFPZIDVTPN-NWDGAFQWSA-N 0 3 290.367 2.035 50 0 CEAAHN O=c1cc([C@H]2CCC[N@@H+](C3Cc4ccccc4C3)C2)nc[n-]1 ZINC000023478391 285219838 /nfs/dbraw/zinc/21/98/38/285219838.db2.gz ZOCYICIDDAYJTD-HNNXBMFYSA-N 0 3 295.386 2.117 50 0 CEAAHN O=c1cc([C@H]2CCC[N@H+](C3Cc4ccccc4C3)C2)nc[n-]1 ZINC000023478391 285219842 /nfs/dbraw/zinc/21/98/42/285219842.db2.gz ZOCYICIDDAYJTD-HNNXBMFYSA-N 0 3 295.386 2.117 50 0 CEAAHN c1cc(CCN2CCC(OC3CCOCC3)CC2)ccn1 ZINC000096417438 256790050 /nfs/dbraw/zinc/79/00/50/256790050.db2.gz QTTZGLDDGZYQAU-UHFFFAOYSA-N 0 3 290.407 2.284 50 0 CEAAHN CC(C)(C)c1nc(N2CCNCC2)cc(C2(C)CC2)n1 ZINC000091301362 135067744 /nfs/dbraw/zinc/06/77/44/135067744.db2.gz FFPRWFIBQNZWDL-UHFFFAOYSA-N 0 3 274.412 2.235 50 0 CEAAHN Nc1ccnc(C[C@H]2CC(=O)N(c3ccccc3)C2)c1 ZINC000219610089 394460887 /nfs/dbraw/zinc/46/08/87/394460887.db2.gz JRRUTXLPFWEUBL-LBPRGKRZSA-N 0 3 267.332 2.259 50 0 CEAAHN Cc1cc(NC(=O)N[C@@H](CN(C)C)c2ccccc2)no1 ZINC000012762140 394463337 /nfs/dbraw/zinc/46/33/37/394463337.db2.gz ITSXLXDKAMJGHI-ZDUSSCGKSA-N 0 3 288.351 2.407 50 0 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/nfs/dbraw/zinc/25/72/97/176257297.db2.gz MTRWFUXEYMSKLC-UHFFFAOYSA-N 0 3 282.771 2.059 50 0 CEAAHN Cc1cccc(C2(C(=O)N[C@@H]3CCN(C4CC4)C3)CC2)c1 ZINC000071827942 176272659 /nfs/dbraw/zinc/27/26/59/176272659.db2.gz POSBEKBBWUUDQT-OAHLLOKOSA-N 0 3 284.403 2.380 50 0 CEAAHN O=C(N[C@@H]1CCN(CC2CC2)C1)N1Cc2ccccc2C1 ZINC000076982306 177138151 /nfs/dbraw/zinc/13/81/51/177138151.db2.gz NUZSRJBGOWCFOR-MRXNPFEDSA-N 0 3 285.391 2.196 50 0 CEAAHN OCc1cc2n(n1)CCCN(CCCc1ccccc1)C2 ZINC000221378236 419464970 /nfs/dbraw/zinc/46/49/70/419464970.db2.gz YECWQTQZEJEECL-UHFFFAOYSA-N 0 3 285.391 2.214 50 0 CEAAHN CC(C)CC(=O)NC[C@@H](Cc1ccccc1)N(C)C ZINC000048373935 260198958 /nfs/dbraw/zinc/19/89/58/260198958.db2.gz OXBWNRKDPVUAHD-OAHLLOKOSA-N 0 3 262.397 2.322 50 0 CEAAHN C[C@H](CS(C)(=O)=O)N[C@@H]1CCCc2ccccc21 ZINC000081899061 274495282 /nfs/dbraw/zinc/49/52/82/274495282.db2.gz HRQAOSSRAOPVKN-BXUZGUMPSA-N 0 3 267.394 2.087 50 0 CEAAHN CCN1CCN(CCO[C@@H]2CCCC[C@@H]2C)CC1 ZINC000046055541 276384475 /nfs/dbraw/zinc/38/44/75/276384475.db2.gz QAFLXDJMMDOOLE-LSDHHAIUSA-N 0 3 254.418 2.219 50 0 CEAAHN CS[C@@H]1CN(c2nc3ccccc3o2)C[C@@H]1N(C)C ZINC000270335664 278157586 /nfs/dbraw/zinc/15/75/86/278157586.db2.gz CVMBHSQNHZLGHK-WCQYABFASA-N 0 3 277.393 2.310 50 0 CEAAHN CC(=O)c1ccc(OC[C@H](O)CN2CCC[C@@H](C)C2)cc1 ZINC000012138972 278248640 /nfs/dbraw/zinc/24/86/40/278248640.db2.gz TWBCIGJDGCDJEC-CZUORRHYSA-N 0 3 291.391 2.361 50 0 aggregator CEAAHN CC(C)(CN[C@@H]1CCCOc2ccc(F)cc21)C(N)=O ZINC000183641476 278621389 /nfs/dbraw/zinc/62/13/89/278621389.db2.gz PYDZIGIVICDHBD-GFCCVEGCSA-N 0 3 280.343 2.141 50 0 CEAAHN O=C(c1ccco1)N1CCCSC[C@H]1CN1CCCC1 ZINC000085473180 280216138 /nfs/dbraw/zinc/21/61/38/280216138.db2.gz DTZWFADFLCTDAI-CYBMUJFWSA-N 0 3 294.420 2.323 50 0 CEAAHN Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)C2(N)CC2)C1 ZINC000237574395 292703962 /nfs/dbraw/zinc/70/39/62/292703962.db2.gz KIOSRUFOFGKNIA-STQMWFEESA-N 0 3 258.365 2.191 50 0 CEAAHN CCc1nccn1C[C@H](C)NCc1cccc(CO)c1 ZINC000534673783 328348801 /nfs/dbraw/zinc/34/88/01/328348801.db2.gz CXMIGDNRPWFFII-ZDUSSCGKSA-N 0 3 273.380 2.116 50 0 CEAAHN COc1cccc(CN[C@H](C)Cn2cccn2)c1OC ZINC000035259070 526037484 /nfs/dbraw/zinc/03/74/84/526037484.db2.gz BOPCYDCBQMPVEJ-GFCCVEGCSA-N 0 3 275.352 2.079 50 0 CEAAHN NCc1cc(-c2cccc(Br)c2)n[nH]1 ZINC000050478872 527243020 /nfs/dbraw/zinc/24/30/20/527243020.db2.gz PNPBVKMVCGTDGX-UHFFFAOYSA-N 0 3 252.115 2.298 50 0 CEAAHN NCc1cc(-c2ccc(F)c(Br)c2)n[nH]1 ZINC000061690652 527243395 /nfs/dbraw/zinc/24/33/95/527243395.db2.gz JHKWMCWUYPHDTK-UHFFFAOYSA-N 0 3 270.105 2.437 50 0 CEAAHN CC[C@@H](N[C@H]1CCNC1=O)c1ccc(Cl)cc1 ZINC000096490862 529208072 /nfs/dbraw/zinc/20/80/72/529208072.db2.gz KWGAIYBBLKHOPQ-NEPJUHHUSA-N 0 3 252.745 2.269 50 0 CEAAHN CCc1nsc(N2CCCN(C)C[C@H]2CC)n1 ZINC000585092361 574498688 /nfs/dbraw/zinc/49/86/88/574498688.db2.gz RPJQMCKITVKQAX-SNVBAGLBSA-N 0 3 254.403 2.021 50 0 CEAAHN O=c1cc(C2CC[NH2+]CC2)nc(Cc2ccsc2)[n-]1 ZINC000103526094 628123251 /nfs/dbraw/zinc/12/32/51/628123251.db2.gz RFCJVBNEHPRYTR-UHFFFAOYSA-N 0 3 275.377 2.302 50 0 CEAAHN CCc1[nH]nc(Cl)c1CNCC(C)(C)CCO ZINC000864094345 646899467 /nfs/dbraw/zinc/89/94/67/646899467.db2.gz RMLRRTBHIJYBJZ-UHFFFAOYSA-N 0 3 259.781 2.124 50 0 CEAAHN COc1ccc([C@H](C)NC[C@H](C)[S@](C)=O)c(F)c1 ZINC000211268912 804235025 /nfs/dbraw/zinc/23/50/25/804235025.db2.gz OGVSVGURSJHESE-RAALSFIWSA-N 0 3 273.373 2.252 50 0 CEAAHN O=c1[nH]c2ccc(CNCc3cccc4nonc43)cc2[nH]1 ZINC000952860254 815070714 /nfs/dbraw/zinc/07/07/14/815070714.db2.gz JPSBPPJPTFIHIY-UHFFFAOYSA-N 0 3 295.302 2.095 50 0 CEAAHN CC(C)CN1CCN(C(=O)CCC2(C)CC2)C[C@@H]1CCO ZINC000952867839 815077404 /nfs/dbraw/zinc/07/74/04/815077404.db2.gz TXLUBNUCZGDKQL-HNNXBMFYSA-N 0 3 296.455 2.118 50 0 CEAAHN CN1CCC[C@H]1C(=O)N1CCC(c2cccc(O)c2)CC1 ZINC000823783414 810629156 /nfs/dbraw/zinc/62/91/56/810629156.db2.gz MZCPDJMHLHRHHY-INIZCTEOSA-N 0 3 288.391 2.192 50 0 CEAAHN C[C@H](C1CC1)n1nccc1NC(=O)NCCN1CCCC1 ZINC000095521150 185003075 /nfs/dbraw/zinc/00/30/75/185003075.db2.gz XRHFVACKMKETQB-GFCCVEGCSA-N 0 3 291.399 2.071 50 0 CEAAHN C[C@H](NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1)c1cccs1 ZINC000221714093 230397775 /nfs/dbraw/zinc/39/77/75/230397775.db2.gz YDPNJGMUPRVMSK-SRVKXCTJSA-N 0 3 282.409 2.035 50 0 CEAAHN COc1ccc(C)cc1[C@@H](C)N[C@H](C)CCS(C)(=O)=O ZINC000095969377 185048114 /nfs/dbraw/zinc/04/81/14/185048114.db2.gz GZSDBVQKOCIBQB-CHWSQXEVSA-N 0 3 299.436 2.477 50 0 CEAAHN C[C@H](C[C@H](O)c1cccs1)NCc1cnn(C)c1 ZINC000095978239 185051951 /nfs/dbraw/zinc/05/19/51/185051951.db2.gz OFKCOFBVPXQDRO-PWSUYJOCSA-N 0 3 265.382 2.083 50 0 CEAAHN CC[C@@H](N[C@@H]1CCN(C2CC2)C1=O)c1ccc(OC)cc1 ZINC000095984290 185055282 /nfs/dbraw/zinc/05/52/82/185055282.db2.gz CWEDXECWOTZCKN-HZPDHXFCSA-N 0 3 288.391 2.499 50 0 CEAAHN CCOC(=O)c1cccnc1NC[C@H]1CCCN(C)C1 ZINC000032498341 361740282 /nfs/dbraw/zinc/74/02/82/361740282.db2.gz DAPDMTNALKREAN-GFCCVEGCSA-N 0 3 277.368 2.012 50 0 CEAAHN C[C@@H](CNC(=O)c1ccncc1)N1CCCC[C@@H]1C ZINC000032731263 361752721 /nfs/dbraw/zinc/75/27/21/361752721.db2.gz FKLPQCDXROZPPR-STQMWFEESA-N 0 3 261.369 2.074 50 0 CEAAHN CCN1CCC[C@H]1CNC(=O)Nc1ccc(OC)cc1 ZINC000032753340 361754979 /nfs/dbraw/zinc/75/49/79/361754979.db2.gz WJFYCGOXIPLOTD-ZDUSSCGKSA-N 0 3 277.368 2.301 50 0 CEAAHN Cc1cc(C(=O)NCCN2CCCC2)c2ccccc2n1 ZINC000032961432 361768764 /nfs/dbraw/zinc/76/87/64/361768764.db2.gz XMDDZXQLHBXUFZ-UHFFFAOYSA-N 0 3 283.375 2.369 50 0 CEAAHN Cc1[nH]c2ccc(C(=O)NCCN(C)C)cc2c1C ZINC000035128319 361817855 /nfs/dbraw/zinc/81/78/55/361817855.db2.gz ALVVLHKTTUSYBA-UHFFFAOYSA-N 0 3 259.353 2.076 50 0 CEAAHN CCC(CC)(C[NH2+][C@H]1CCN2CCC[C@@H]2C1)C(=O)[O-] ZINC000263017572 282122408 /nfs/dbraw/zinc/12/24/08/282122408.db2.gz DIEWWRNTACJPPU-QWHCGFSZSA-N 0 3 268.401 2.094 50 0 CEAAHN CC[C@@H](C)N(Cc1cccn1C)C[C@H](O)COC(C)C ZINC000036098130 361827696 /nfs/dbraw/zinc/82/76/96/361827696.db2.gz JUMIHAPIEITEOV-ZBFHGGJFSA-N 0 3 282.428 2.412 50 0 CEAAHN COCCN(Cc1ccccc1C)C[C@@H](O)COC(C)C ZINC000036099860 361827712 /nfs/dbraw/zinc/82/77/12/361827712.db2.gz GICTUYLKOHSLME-QGZVFWFLSA-N 0 3 295.423 2.229 50 0 CEAAHN Cc1ccc(OCCN(C)C[C@H](O)COC(C)C)cc1 ZINC000096968030 185143152 /nfs/dbraw/zinc/14/31/52/185143152.db2.gz UVRBNIJLARQZTI-HNNXBMFYSA-N 0 3 281.396 2.092 50 0 CEAAHN CS(=O)(=O)CCN[C@H]1CCCC[C@@H]1c1ccccc1 ZINC000037740916 361927549 /nfs/dbraw/zinc/92/75/49/361927549.db2.gz GBTDYYGPHSMLEB-CABCVRRESA-N 0 3 281.421 2.347 50 0 CEAAHN CNC1(c2nnnn2-c2c(C)cccc2C)CCCC1 ZINC000013943639 290637243 /nfs/dbraw/zinc/63/72/43/290637243.db2.gz ATSJUNPUYQBFGA-UHFFFAOYSA-N 0 3 271.368 2.268 50 0 CEAAHN CC[C@H](N[C@@H]1CCNC1=O)c1ccc(Cl)cc1 ZINC000096490857 529659027 /nfs/dbraw/zinc/65/90/27/529659027.db2.gz KWGAIYBBLKHOPQ-NWDGAFQWSA-N 0 3 252.745 2.269 50 0 CEAAHN O=c1cc(CN2CCCCC2)nc(-c2ccccc2)[nH]1 ZINC000041649110 362045080 /nfs/dbraw/zinc/04/50/80/362045080.db2.gz NTZBHNBSXVEYET-UHFFFAOYSA-N 0 3 269.348 2.423 50 0 CEAAHN O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1cccs1 ZINC000222623128 539295645 /nfs/dbraw/zinc/29/56/45/539295645.db2.gz XVUHMXNKMZHNPU-MNOVXSKESA-N 0 3 250.367 2.105 50 0 CEAAHN COc1ccc(CN(C)CCN(C)C)c(C)c1C ZINC000022455320 343379963 /nfs/dbraw/zinc/37/99/63/343379963.db2.gz URTGNZFKAXWHCV-UHFFFAOYSA-N 0 3 250.386 2.305 50 0 CEAAHN COc1ccc(CN2CCC[C@H](CO)C2)c(OC)c1C ZINC000023114741 343380953 /nfs/dbraw/zinc/38/09/53/343380953.db2.gz YOIYVKRROUYPEB-ZDUSSCGKSA-N 0 3 279.380 2.217 50 0 CEAAHN COCc1cccc(C(=O)NCCN2CCCC[C@H]2C)c1 ZINC000046859668 362188252 /nfs/dbraw/zinc/18/82/52/362188252.db2.gz QUQIPBXCSBPURG-CQSZACIVSA-N 0 3 290.407 2.437 50 0 CEAAHN COc1cccc(CC(=O)NCCN2CCC[C@H](C)C2)c1 ZINC000046880028 362189695 /nfs/dbraw/zinc/18/96/95/362189695.db2.gz XSWBMRUPQLFOKQ-AWEZNQCLSA-N 0 3 290.407 2.086 50 0 CEAAHN CCn1ncc2c1CCC[C@H]2NCc1ccc(C(N)=O)cc1 ZINC000072298397 343803612 /nfs/dbraw/zinc/80/36/12/343803612.db2.gz WPSGQBIDZFRKOK-OAHLLOKOSA-N 0 3 298.390 2.169 50 0 CEAAHN Cc1ccc(CN2CCN(Cc3cc[nH]c(=O)c3)CC2)cc1 ZINC000075552140 343856675 /nfs/dbraw/zinc/85/66/75/343856675.db2.gz TZMYTZJNDFUFGC-UHFFFAOYSA-N 0 3 297.402 2.001 50 0 CEAAHN CS[C@@H]1CC[C@H](NC(=O)N[C@@H]2CCN(CC3CC3)C2)C1 ZINC000076088484 343879648 /nfs/dbraw/zinc/87/96/48/343879648.db2.gz AGDGQVPALXKOKQ-BFHYXJOUSA-N 0 3 297.468 2.054 50 0 CEAAHN C[C@H](CN1CCCC1=O)NCc1c[nH]nc1-c1ccccc1 ZINC000048382352 362262406 /nfs/dbraw/zinc/26/24/06/362262406.db2.gz DPVIYFXYWHULIM-CYBMUJFWSA-N 0 3 298.390 2.177 50 0 CEAAHN C[C@@H](NCC(=O)N1CCc2ccccc21)[C@@H](C)n1cccn1 ZINC000078789693 343963953 /nfs/dbraw/zinc/96/39/53/343963953.db2.gz YXABLQFGSHZNNT-ZIAGYGMSSA-N 0 3 298.390 2.012 50 0 CEAAHN CC(C)(C)OC(=O)NC[C@@H]1CCCN1C[C@@H]1CCCO1 ZINC000078947825 343967618 /nfs/dbraw/zinc/96/76/18/343967618.db2.gz XCQXOLUPBNJIQX-STQMWFEESA-N 0 3 284.400 2.155 50 0 CEAAHN COc1ccc(Cc2noc([C@H]3CCCN3)n2)cc1 ZINC000048760203 362302809 /nfs/dbraw/zinc/30/28/09/362302809.db2.gz JQDBFHNOHOKMKK-GFCCVEGCSA-N 0 3 259.309 2.094 50 0 CEAAHN O=C1C[C@@H]([C@@H]2CCCCN2Cc2c(F)cccc2F)CN1 ZINC000092106032 344177707 /nfs/dbraw/zinc/17/77/07/344177707.db2.gz WGEASPBSGZMJAB-ABAIWWIYSA-N 0 3 294.345 2.455 50 0 CEAAHN Cc1nccn1-c1ccc([C@H](C)NCC2OCCO2)cc1 ZINC000097238552 344244745 /nfs/dbraw/zinc/24/47/45/344244745.db2.gz MMDQBGDNMHFBCG-LBPRGKRZSA-N 0 3 287.363 2.204 50 0 CEAAHN Cc1ccc(N[C@H](C)CC(=O)N(C)C)c(CN(C)C)c1 ZINC000097371350 344244821 /nfs/dbraw/zinc/24/48/21/344244821.db2.gz DLDLAKANCAZAQB-CYBMUJFWSA-N 0 3 277.412 2.335 50 0 CEAAHN CSC[C@@H](NC[C@@H](C)N1CCOCC1)c1ccccc1 ZINC000123512353 344310780 /nfs/dbraw/zinc/31/07/80/344310780.db2.gz YGXJXLCHIRZDQN-GDBMZVCRSA-N 0 3 294.464 2.401 50 0 CEAAHN COc1cccc(CN[C@@H]2CCCCC[C@H]2CO)n1 ZINC000126901049 344327092 /nfs/dbraw/zinc/32/70/92/344327092.db2.gz CNTQTBBMFNZCIE-GXTWGEPZSA-N 0 3 264.369 2.121 50 0 CEAAHN Cc1cc(Cl)ccc1CN[C@@H](C)Cn1cncn1 ZINC000129237972 344341910 /nfs/dbraw/zinc/34/19/10/344341910.db2.gz OIWGGDHHBVRMBK-NSHDSACASA-N 0 3 264.760 2.418 50 0 CEAAHN C[C@H](NC(=O)N1CCC[C@@H]2CN(C)CC[C@H]21)c1ccco1 ZINC000230192416 344571834 /nfs/dbraw/zinc/57/18/34/344571834.db2.gz ZXLFPNDYDHGGJN-BFHYXJOUSA-N 0 3 291.395 2.466 50 0 CEAAHN CS[C@@H]1CCC[C@H]1N(C)C[C@@H](O)C(F)(F)F ZINC000195564295 344522407 /nfs/dbraw/zinc/52/24/07/344522407.db2.gz NMWVTGKNZUXKJH-IWSPIJDZSA-N 0 3 257.321 2.126 50 0 CEAAHN O=c1c2cccnc2ncn1[C@H]1CCCN(C2CCCC2)C1 ZINC000584885438 344997400 /nfs/dbraw/zinc/99/74/00/344997400.db2.gz FBAQVZLVOABSJQ-AWEZNQCLSA-N 0 3 298.390 2.371 50 0 CEAAHN C[C@H](Cn1cnc2cccc(F)c2c1=O)N1CCCC1 ZINC000584888393 344998724 /nfs/dbraw/zinc/99/87/24/344998724.db2.gz JAJLIBYIUDQUFO-LLVKDONJSA-N 0 3 275.327 2.020 50 0 CEAAHN COC(C)(C)C[C@@H](C)[NH2+]Cc1nc(-c2ccncc2)n[n-]1 ZINC000584891670 345000030 /nfs/dbraw/zinc/00/00/30/345000030.db2.gz WCTZXUATHSJSHX-LLVKDONJSA-N 0 3 289.383 2.160 50 0 CEAAHN Fc1ccc2[nH]c(CN[C@H]3CCSC3)nc2c1 ZINC000584893756 345001062 /nfs/dbraw/zinc/00/10/62/345001062.db2.gz IWZKMBIMIRUGEU-VIFPVBQESA-N 0 3 251.330 2.297 50 0 CEAAHN CCCSc1ncc(CNCCc2c[nH]cn2)cn1 ZINC000055197959 362545973 /nfs/dbraw/zinc/54/59/73/362545973.db2.gz YAAVCLOHFYCGGT-UHFFFAOYSA-N 0 3 277.397 2.034 50 0 CEAAHN CCN1CCCN(C(=O)Nc2cccc(OC)c2)CC1 ZINC000058291440 362619757 /nfs/dbraw/zinc/61/97/57/362619757.db2.gz ZBXCHUJJUZMEKT-UHFFFAOYSA-N 0 3 277.368 2.255 50 0 CEAAHN C[C@@H]1C[C@@H]1c1ccc(CNC[C@@H]2CNc3ccnn3C2)o1 ZINC000058299010 362620591 /nfs/dbraw/zinc/62/05/91/362620591.db2.gz XSOJARLVIQEOOM-BZPMIXESSA-N 0 3 286.379 2.431 50 0 CEAAHN C[C@H]1CCCC[C@H]1OCCN1CCC(CO)CC1 ZINC000058591405 362633582 /nfs/dbraw/zinc/63/35/82/362633582.db2.gz JXHKGXZWXQPRTF-DZGCQCFKSA-N 0 3 255.402 2.286 50 0 CEAAHN CCCCN(C)CC(=O)NCCCN(C)c1ccccc1 ZINC000061757863 362689141 /nfs/dbraw/zinc/68/91/41/362689141.db2.gz UQVZNKQOOUCRFM-UHFFFAOYSA-N 0 3 291.439 2.361 50 0 CEAAHN CN(Cc1cnc[nH]1)Cc1cccc(-n2cccn2)c1 ZINC000065396245 362817596 /nfs/dbraw/zinc/81/75/96/362817596.db2.gz DNCQOJKJYAEVEM-UHFFFAOYSA-N 0 3 267.336 2.227 50 0 CEAAHN CNC(=O)C[C@@H](C)N(C)Cc1ccc2ccccc2n1 ZINC000065404423 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