smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(CCNC(=O)c2cnn3cc(Br)cnc23)CC1 ZINC000094134469 530239241 /nfs/dbraw/zinc/23/92/41/530239241.db2.gz HDVBPIMGIPGXHC-UHFFFAOYSA-N 0 3 381.278 0.859 10 0 GCAEHN CC(C)C[N@@H+]1CCC[C@@H]1CNC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000119465064 530268049 /nfs/dbraw/zinc/26/80/49/530268049.db2.gz AUMZOZZPYKBGDV-LLVKDONJSA-N 0 3 387.278 0.536 10 0 GCAEHN CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000119465064 530268050 /nfs/dbraw/zinc/26/80/50/530268050.db2.gz AUMZOZZPYKBGDV-LLVKDONJSA-N 0 3 387.278 0.536 10 0 GCAEHN CC[N@@H+]1CC[C@H](N(C)C(=O)Cn2cc(Br)c(=O)[n-]c2=O)[C@@H](C)C1 ZINC000253544389 530553466 /nfs/dbraw/zinc/55/34/66/530553466.db2.gz NZTATPJVQNRLKV-JQWIXIFHSA-N 0 3 387.278 0.900 10 0 GCAEHN CC[N@H+]1CC[C@H](N(C)C(=O)Cn2cc(Br)c(=O)[n-]c2=O)[C@@H](C)C1 ZINC000253544389 530553468 /nfs/dbraw/zinc/55/34/68/530553468.db2.gz 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CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N[C@@H]2CNCC[C@H]2C)c1 ZINC000262172980 530994984 /nfs/dbraw/zinc/99/49/84/530994984.db2.gz AWEMJSSNUSXYSA-CZUORRHYSA-N 0 3 389.543 0.993 10 0 GCAEHN CC(C)(C)[N-]S(=O)(=O)c1cc(NC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c(F)cc1F ZINC000262480605 530997988 /nfs/dbraw/zinc/99/79/88/530997988.db2.gz HYKWOKRYIKJYLN-PELKAZGASA-N 0 3 377.413 0.703 10 0 GCAEHN CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(C)C[C@@H]3CN)c(Cl)cc21 ZINC000528045331 531025929 /nfs/dbraw/zinc/02/59/29/531025929.db2.gz OPAUVOABPJALSO-ZDUSSCGKSA-N 0 3 386.905 0.512 10 0 GCAEHN CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2C)c(OC)c1 ZINC000262781927 531066194 /nfs/dbraw/zinc/06/61/94/531066194.db2.gz PGGWCJRMKCELPD-DGCLKSJQSA-N 0 3 391.515 0.733 10 0 GCAEHN CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@@H]2C)cc1F ZINC000262756050 531060881 /nfs/dbraw/zinc/06/08/81/531060881.db2.gz HYZAKWYBTJWGIA-GXFFZTMASA-N 0 3 379.479 0.864 10 0 GCAEHN CN1CC[C@](O)(CNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)C1 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ZINC000473520326 530712189 /nfs/dbraw/zinc/71/21/89/530712189.db2.gz CMTMFSPPMCWCCI-MRXNPFEDSA-N 0 3 375.535 0.760 10 0 GCAEHN O=C(CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262152388 530962070 /nfs/dbraw/zinc/96/20/70/530962070.db2.gz HWHZRUXYLUKZJV-CABZTGNLSA-N 0 3 396.296 0.358 10 0 GCAEHN Cn1ncc(Cl)c1S(=O)(=O)[N-]C[C@@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000262367859 530997310 /nfs/dbraw/zinc/99/73/10/530997310.db2.gz WHUBZRXLENTPOS-SECBINFHSA-N 0 3 375.804 0.188 10 0 GCAEHN C[C@H]1C[NH2+]CC[C@H]1[N-]S(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1 ZINC000262772539 531065484 /nfs/dbraw/zinc/06/54/84/531065484.db2.gz MOUKJNKOSPCZQI-UONOGXRCSA-N 0 3 387.527 0.747 10 0 GCAEHN CCS(=O)(=O)NCCc1ccc(S(=O)(=O)[N-][C@@H]2CC[NH2+]C[C@@H]2C)s1 ZINC000262779787 531065758 /nfs/dbraw/zinc/06/57/58/531065758.db2.gz OQCZPQHKWOWJBA-WCQYABFASA-N 0 3 395.572 0.506 10 0 GCAEHN CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C[C@H]2C)c(OC)c1 ZINC000262781929 531065872 /nfs/dbraw/zinc/06/58/72/531065872.db2.gz PGGWCJRMKCELPD-YPMHNXCESA-N 0 3 391.515 0.733 10 0 GCAEHN CCS(=O)(=O)NCCc1ccc(S(=O)(=O)[N-][C@@H]2CC[NH2+]C[C@H]2C)s1 ZINC000262779786 531065950 /nfs/dbraw/zinc/06/59/50/531065950.db2.gz OQCZPQHKWOWJBA-DGCLKSJQSA-N 0 3 395.572 0.506 10 0 GCAEHN CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@H]2C[NH2+]CC[C@H]2C)c(OC)c1 ZINC000262789609 531067231 /nfs/dbraw/zinc/06/72/31/531067231.db2.gz RJPKARIVPGVNLZ-YPMHNXCESA-N 0 3 391.515 0.733 10 0 GCAEHN CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@H]2C[NH2+]CC[C@@H]2C)c(OC)c1 ZINC000262789606 531067493 /nfs/dbraw/zinc/06/74/93/531067493.db2.gz RJPKARIVPGVNLZ-AAEUAGOBSA-N 0 3 391.515 0.733 10 0 GCAEHN CN1CCN(CCNc2ncc(I)cn2)CC1(C)C ZINC000581862961 531055855 /nfs/dbraw/zinc/05/58/55/531055855.db2.gz KMAZFLGMEOPNGA-UHFFFAOYSA-N 0 3 375.258 1.519 10 0 GCAEHN C[C@H]1CCNC[C@@H]1NS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000262757913 531060762 /nfs/dbraw/zinc/06/07/62/531060762.db2.gz ILKUWZRBLTZNKR-BBRMVZONSA-N 0 3 387.527 0.747 10 0 GCAEHN CN1CC[C@@](O)(CNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)C1 ZINC000546571698 531092057 /nfs/dbraw/zinc/09/20/57/531092057.db2.gz OKPIYVHILFOUJA-XJKSGUPXSA-N 0 3 387.527 0.474 10 0 GCAEHN NC(=O)c1ncc(Br)cc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC000681148181 531163979 /nfs/dbraw/zinc/16/39/79/531163979.db2.gz LSWJMNVTNSZMIX-UHFFFAOYSA-N 0 3 396.289 0.687 10 0 GCAEHN O=S(=O)(Cc1ccccc1)N1C[C@@H]2[C@H](C1)OCCN2CCN1CCCC1 ZINC000096248720 208295696 /nfs/dbraw/zinc/29/56/96/208295696.db2.gz XYYCLEIEIODKAU-MOPGFXCFSA-N 0 3 379.526 0.997 10 0 GCAEHN CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccnn2C)CN1C1CCN(CC)CC1 ZINC000097546515 208356539 /nfs/dbraw/zinc/35/65/39/208356539.db2.gz YKEIAVONIZMSMU-YOEHRIQHSA-N 0 3 376.505 0.213 10 0 GCAEHN CCN1CCN(CCNC(=O)CC2CCN(c3ccnc(NC)n3)CC2)CC1 ZINC000065282096 136162382 /nfs/dbraw/zinc/16/23/82/136162382.db2.gz FCLZJFHMOSGVKY-UHFFFAOYSA-N 0 3 389.548 0.879 10 0 GCAEHN CC[S@@](=O)CCN[C@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000765950040 640684683 /nfs/dbraw/zinc/68/46/83/640684683.db2.gz YUMMXLUNHBHJOI-VERVWZFWSA-N 0 3 396.556 0.831 10 0 GCAEHN CN(C)c1cccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)c1 ZINC000408284042 1192368255 /nfs/dbraw/zinc/36/82/55/1192368255.db2.gz SGWQSUXCDLJFKZ-QGZVFWFLSA-N 0 3 380.514 0.680 10 0 GCAEHN C[N@@H+](CC(=O)[O-])C[C@@H]1CN(C(=O)CC2(N3CCOCC3)CCCC2)CCO1 ZINC000547699054 1184343112 /nfs/dbraw/zinc/34/31/12/1184343112.db2.gz WRZUKRMXUPYGAG-MRXNPFEDSA-N 0 3 383.489 0.265 10 0 GCAEHN C[N@H+](CC(=O)[O-])C[C@@H]1CN(C(=O)CC2(N3CCOCC3)CCCC2)CCO1 ZINC000547699054 1184343119 /nfs/dbraw/zinc/34/31/19/1184343119.db2.gz WRZUKRMXUPYGAG-MRXNPFEDSA-N 0 3 383.489 0.265 10 0 GCAEHN C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)C(=O)NCCCCN1CCN(C)CC1 ZINC000579866396 1184407881 /nfs/dbraw/zinc/40/78/81/1184407881.db2.gz PZNRKUXZWZBZBO-KRWDZBQOSA-N 0 3 390.528 0.925 10 0 GCAEHN COC(=O)c1ccc(S(=O)(=O)NCCCN2CCC[C@@H](C(N)=O)C2)cc1 ZINC000608866914 1184782208 /nfs/dbraw/zinc/78/22/08/1184782208.db2.gz BGLBNMNMUKUJBB-CQSZACIVSA-N 0 3 383.470 0.339 10 0 GCAEHN CC(=O)c1ccc(OC[C@@H](O)CN[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000580306215 1185147000 /nfs/dbraw/zinc/14/70/00/1185147000.db2.gz DKTDDXPAJGYGQR-SJORKVTESA-N 0 3 399.513 0.489 10 0 GCAEHN CC(=O)c1ccc(OC[C@H](O)CN[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000580306212 1185147250 /nfs/dbraw/zinc/14/72/50/1185147250.db2.gz DKTDDXPAJGYGQR-IAGOWNOFSA-N 0 3 399.513 0.489 10 0 GCAEHN CC(=O)N1CCN(Cc2ccc(NC[C@@H](O)CN3CCN(C)CC3)cc2)CC1 ZINC000563010546 1186128399 /nfs/dbraw/zinc/12/83/99/1186128399.db2.gz INCFPKYOCSXUNU-OAQYLSRUSA-N 0 3 389.544 0.371 10 0 GCAEHN CCN1CCN(Cc2ccc(CNC(=O)CN3CCCS3(=O)=O)cc2)CC1 ZINC000097492959 1186277220 /nfs/dbraw/zinc/27/72/20/1186277220.db2.gz WDHPOFKFTVIMSU-UHFFFAOYSA-N 0 3 394.541 0.476 10 0 GCAEHN COCCNc1nc(N[C@@H]2CC[C@@H](OC)C2)nc(N[C@@H]2CC[C@H](OC)C2)n1 ZINC000472437794 1187513029 /nfs/dbraw/zinc/51/30/29/1187513029.db2.gz CMUVGIQPJDVTDL-TUVASFSCSA-N 0 3 380.493 0.154 10 0 GCAEHN C(C1CC1)n1c([C@H]2COCCO2)nnc1N1CCN(C[C@@H]2CCOC2)CC1 ZINC000612889421 1187612670 /nfs/dbraw/zinc/61/26/70/1187612670.db2.gz ZFTAPXHUDWUXBT-DLBZAZTESA-N 0 3 377.489 0.935 10 0 GCAEHN CC(=O)N(C)c1ccc(S(=O)(=O)N2CCC(N3CC[C@@H](O)C3)CC2)cc1 ZINC000660092398 1189583021 /nfs/dbraw/zinc/58/30/21/1189583021.db2.gz SUHYZUILJINKIE-QGZVFWFLSA-N 0 3 381.498 0.889 10 0 GCAEHN CCN1CCN(CCNC(=O)C(=O)Nc2cc(C3(C)CCCC3)on2)CC1 ZINC000434729416 1194864788 /nfs/dbraw/zinc/86/47/88/1194864788.db2.gz VTNKEWPOTCELNH-UHFFFAOYSA-N 0 3 377.489 1.199 10 0 GCAEHN CN(C)[C@H](CNC(=O)C(=O)N1CCC[C@@]2(CNC(=O)C2)C1)Cc1ccccc1 ZINC000550036678 1195419385 /nfs/dbraw/zinc/41/93/85/1195419385.db2.gz ZVMCLPAKVFFKMQ-LAUBAEHRSA-N 0 3 386.496 0.404 10 0 GCAEHN Cc1nc(CN2CCN(C(=O)C(=O)Nc3ccc4c(c3)CN(C)C4)CC2)n[nH]1 ZINC000440760196 1195582078 /nfs/dbraw/zinc/58/20/78/1195582078.db2.gz YOLKCZRYTNWCKS-UHFFFAOYSA-N 0 3 383.456 0.341 10 0 GCAEHN COC(=O)C(C)(C)N1CCN(C(=O)C(=O)Nc2cccc(CN(C)C)c2)CC1 ZINC000441687961 1195818436 /nfs/dbraw/zinc/81/84/36/1195818436.db2.gz MMXUTSJCZIOTPL-UHFFFAOYSA-N 0 3 390.484 0.783 10 0 GCAEHN CCN1CCN(c2ccc(C(=O)N[C@@H]3CCCN(S(C)(=O)=O)C3)cc2)CC1 ZINC000329347764 1196187689 /nfs/dbraw/zinc/18/76/89/1196187689.db2.gz RZFZCHBVCPXJJU-QGZVFWFLSA-N 0 3 394.541 0.982 10 0 GCAEHN CC(C)Cn1ccnc1CNC(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000119120024 1196879814 /nfs/dbraw/zinc/87/98/14/1196879814.db2.gz ZLYYZNMKGKMTCM-MRXNPFEDSA-N 0 3 376.505 0.987 10 0 GCAEHN CCOC(=O)[C@@H]1CN(CCOc2ccc(S(N)(=O)=O)cc2)CC12COC2 ZINC000451127466 1196973423 /nfs/dbraw/zinc/97/34/23/1196973423.db2.gz URLWAVCFEWEPGW-HNNXBMFYSA-N 0 3 384.454 0.224 10 0 GCAEHN CCOC(=O)[C@H]1CN(CC(=O)NC[C@H](c2ccccc2)N(C)C)CC12COC2 ZINC000451133572 1196974605 /nfs/dbraw/zinc/97/46/05/1196974605.db2.gz JURDVSDTXYKXQB-QZTJIDSGSA-N 0 3 389.496 0.917 10 0 GCAEHN CCNC(=O)N1CC[C@@H](NCc2cc(OC)c(OCC(N)=O)c(OC)c2)C1 ZINC000531610495 1197086630 /nfs/dbraw/zinc/08/66/30/1197086630.db2.gz WGKJNEKSNVVPJI-CYBMUJFWSA-N 0 3 380.445 0.461 10 0 GCAEHN CCOC(=O)[C@@H]1CN(C(=O)C(=O)Nc2cccc(CN(C)C)c2)CC12COC2 ZINC000453802447 1197137964 /nfs/dbraw/zinc/13/79/64/1197137964.db2.gz NJEDPZAUYIECDT-INIZCTEOSA-N 0 3 389.452 0.725 10 0 GCAEHN Cn1ncc2c1ncnc2N1CCN(C(=O)CN2C[C@H]3CCC[C@@H](C2)C3O)CC1 ZINC000172038573 1197159275 /nfs/dbraw/zinc/15/92/75/1197159275.db2.gz RXJCWXMYDPVNKP-MVVMVCHASA-N 0 3 399.499 0.105 10 0 GCAEHN O=C(NCCCN1CCN(c2ncccn2)CC1)N1CC[C@H](N2CC=CC2)C1 ZINC000173698660 1197178716 /nfs/dbraw/zinc/17/87/16/1197178716.db2.gz ZAEHIHYUAPDQTK-SFHVURJKSA-N 0 3 385.516 0.644 10 0 GCAEHN C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N[C@@H]1CCN(C)[C@@H]1c1ccccc1 ZINC000180208570 1197200938 /nfs/dbraw/zinc/20/09/38/1197200938.db2.gz BKBLHLJEPXQWGQ-IAOVAPTHSA-N 0 3 391.497 0.649 10 0 GCAEHN CC(C)CN1CCO[C@H](CNC(=O)CN2CCN(CC(C)(C)O)[C@H](C)C2)C1 ZINC000189923586 1197239174 /nfs/dbraw/zinc/23/91/74/1197239174.db2.gz RQLYAONEXSFABV-QZTJIDSGSA-N 0 3 384.565 0.236 10 0 GCAEHN CCN1CCN(CCNC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2ccc(OC)cc2)CC1 ZINC000116200549 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NC1(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCOCC1 ZINC000261787359 530990327 /nfs/dbraw/zinc/99/03/27/530990327.db2.gz HYIVBMIMOZRLFH-UHFFFAOYSA-N 0 3 393.918 0.742 10 0 GCAEHN CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@@H]2C)c(OC)c1 ZINC000262781928 531065705 /nfs/dbraw/zinc/06/57/05/531065705.db2.gz PGGWCJRMKCELPD-WCQYABFASA-N 0 3 391.515 0.733 10 0 GCAEHN CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C[C@@H]2C)c(OC)c1 ZINC000262781926 531066199 /nfs/dbraw/zinc/06/61/99/531066199.db2.gz PGGWCJRMKCELPD-AAEUAGOBSA-N 0 3 391.515 0.733 10 0 GCAEHN CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C[C@H]2C)cc1F ZINC000262756053 531060964 /nfs/dbraw/zinc/06/09/64/531060964.db2.gz HYZAKWYBTJWGIA-MFKMUULPSA-N 0 3 379.479 0.864 10 0 GCAEHN C[C@@H]1CCNC[C@H]1NS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000262757915 531061014 /nfs/dbraw/zinc/06/10/14/531061014.db2.gz ILKUWZRBLTZNKR-CZUORRHYSA-N 0 3 387.527 0.747 10 0 GCAEHN OCC[C@H]1CSCCN1CC1(CN2CCSC[C@@H]2CCO)COC1 ZINC000543856973 531076967 /nfs/dbraw/zinc/07/69/67/531076967.db2.gz QUQHKQURGMWYLC-HOTGVXAUSA-N 0 3 376.588 0.603 10 0 GCAEHN CN1CCN(CCCNC(=O)C(=O)Nc2nc(C(F)(F)F)cs2)CC1 ZINC000551401523 531137010 /nfs/dbraw/zinc/13/70/10/531137010.db2.gz FZWATFMMAGMGKJ-UHFFFAOYSA-N 0 3 379.408 0.854 10 0 GCAEHN CNS(=O)(=O)c1cccc([C@@H](C)NCCCN2CCCS2(=O)=O)c1 ZINC000678582508 531152514 /nfs/dbraw/zinc/15/25/14/531152514.db2.gz JHVPWKQVILKGOJ-CYBMUJFWSA-N 0 3 375.516 0.671 10 0 GCAEHN CN(CCC[NH+](C)C)C(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000565519230 531186861 /nfs/dbraw/zinc/18/68/61/531186861.db2.gz MWLGXCUCXHLPOF-UHFFFAOYSA-N 0 3 378.445 0.836 10 0 GCAEHN CC(=O)c1ccc(S(=O)(=O)NCC(=O)N[C@H]2CNCCC2(F)F)cc1 ZINC000566250794 531196157 /nfs/dbraw/zinc/19/61/57/531196157.db2.gz LYOKSEJMUFVLJF-ZDUSSCGKSA-N 0 3 375.397 0.281 10 0 GCAEHN CC(C)CCN1CCNC(=O)[C@@H]1CC(=O)N1CCC(CN2CCOCC2)CC1 ZINC000023338862 207276194 /nfs/dbraw/zinc/27/61/94/207276194.db2.gz JJIIOWVOOAJWFJ-IBGZPJMESA-N 0 3 394.560 0.794 10 0 GCAEHN CCNC(=O)[C@@H]1C[C@H](NC(=O)c2c[nH]nc2CC)CN1C1CCN(C)CC1 ZINC000096164418 208282531 /nfs/dbraw/zinc/28/25/31/208282531.db2.gz YQVWYZDZNCNCRY-GUYCJALGSA-N 0 3 376.505 0.375 10 0 GCAEHN CON(C)C(=O)CCN1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1 ZINC000799122010 641601438 /nfs/dbraw/zinc/60/14/38/641601438.db2.gz LSDWXLORFWUVEG-UHFFFAOYSA-N 0 3 375.413 0.685 10 0 GCAEHN CCN1CCN(c2cccc(NC(=O)C(=O)N3CC[C@H](NC(N)=O)C3)c2)CC1 ZINC000473423844 1192893716 /nfs/dbraw/zinc/89/37/16/1192893716.db2.gz GDQGNHVRZIIHQK-HNNXBMFYSA-N 0 3 388.472 0.036 10 0 GCAEHN O=C(NCCN1CCCCC1)[C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000332801599 1192904976 /nfs/dbraw/zinc/90/49/76/1192904976.db2.gz YKAJOHXCHYEPBK-GVDBMIGSSA-N 0 3 399.557 0.698 10 0 GCAEHN O=C(NCCN1CCCCC1)[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000332801597 1192905035 /nfs/dbraw/zinc/90/50/35/1192905035.db2.gz YKAJOHXCHYEPBK-BBWFWOEESA-N 0 3 399.557 0.698 10 0 GCAEHN C[N@@H+](CC(=O)[O-])C[C@H]1CN(C(=O)CC2(N3CCOCC3)CCCC2)CCO1 ZINC000547699053 1184343165 /nfs/dbraw/zinc/34/31/65/1184343165.db2.gz WRZUKRMXUPYGAG-INIZCTEOSA-N 0 3 383.489 0.265 10 0 GCAEHN C[N@H+](CC(=O)[O-])C[C@H]1CN(C(=O)CC2(N3CCOCC3)CCCC2)CCO1 ZINC000547699053 1184343170 /nfs/dbraw/zinc/34/31/70/1184343170.db2.gz WRZUKRMXUPYGAG-INIZCTEOSA-N 0 3 383.489 0.265 10 0 GCAEHN COc1ccc(COC[C@H](O)CN2CCC(CNS(C)(=O)=O)CC2)cc1 ZINC000510264761 1184699481 /nfs/dbraw/zinc/69/94/81/1184699481.db2.gz AYVSULTXHLTCTH-QGZVFWFLSA-N 0 3 386.514 0.834 10 0 GCAEHN Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)NC[C@@H]2CCCN2C)CC1 ZINC000139439729 1184877379 /nfs/dbraw/zinc/87/73/79/1184877379.db2.gz GULBLFBNCRYHLT-AWEZNQCLSA-N 0 3 385.490 0.402 10 0 GCAEHN C[C@@H]1CCCN(CCNC(=O)C(=O)N2CCN(c3ccc(F)cn3)CC2)C1 ZINC000580174376 1185104370 /nfs/dbraw/zinc/10/43/70/1185104370.db2.gz LSXVBXNXZYQYGV-OAHLLOKOSA-N 0 3 377.464 0.717 10 0 GCAEHN CN(C)CCN1C[C@@H](C(=O)N2CCN(C(=O)NC3CCCCC3)CC2)CC1=O ZINC000510383560 1185588093 /nfs/dbraw/zinc/58/80/93/1185588093.db2.gz DULLIVCLNPEZLQ-INIZCTEOSA-N 0 3 393.532 0.583 10 0 GCAEHN CNS(=O)(=O)NC1CCN(C(=O)c2cccc(CN3CCCC3)c2)CC1 ZINC000535835943 1186252445 /nfs/dbraw/zinc/25/24/45/1186252445.db2.gz XCTNBYFNSJRKTP-UHFFFAOYSA-N 0 3 380.514 0.941 10 0 GCAEHN Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)N(C)[C@H]1CN2CCC1CC2 ZINC000329688196 1187006260 /nfs/dbraw/zinc/00/62/60/1187006260.db2.gz YYMTWOTWUASDCD-WFASDCNBSA-N 0 3 383.518 0.256 10 0 GCAEHN C[C@@H]1CN(CCCCNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)C[C@H](C)O1 ZINC000176699176 1187874930 /nfs/dbraw/zinc/87/49/30/1187874930.db2.gz FEPOXCQBLHQLRH-GASCZTMLSA-N 0 3 388.468 0.695 10 0 GCAEHN CC(=O)N[C@](C)(C(=O)N1CC[C@@H](F)[C@H](N)C1)c1ccc(S(C)(=O)=O)cc1 ZINC000659389407 1187952654 /nfs/dbraw/zinc/95/26/54/1187952654.db2.gz TVBIQIXGMYKXSW-INMHGKMJSA-N 0 3 385.461 0.339 10 0 GCAEHN CN(C)CCN1C[C@H](C(=O)N[C@@H](C(=O)Nc2cn[nH]c2)c2ccccc2)CC1=O ZINC000512897232 1193796740 /nfs/dbraw/zinc/79/67/40/1193796740.db2.gz WABAFMRGWLLEDO-CRAIPNDOSA-N 0 3 398.467 0.616 10 0 GCAEHN COCCN1CCC[C@H]1CNC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1 ZINC000333302412 1193892274 /nfs/dbraw/zinc/89/22/74/1193892274.db2.gz TXHADLHGBIEKKL-KRWDZBQOSA-N 0 3 390.484 0.970 10 0 GCAEHN COc1ccccc1[C@@H]1CNCCN1CC(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000261861215 1194556056 /nfs/dbraw/zinc/55/60/56/1194556056.db2.gz WJLVLNSYHJJPKV-SFHVURJKSA-N 0 3 386.496 0.722 10 0 GCAEHN NC(=O)c1ccc(NC(=O)CCN2CCC[C@@]3(C2)NC(=O)NC3=O)cc1Cl ZINC000434791148 1194869814 /nfs/dbraw/zinc/86/98/14/1194869814.db2.gz AZYFHBWWSROOKF-KRWDZBQOSA-N 0 3 393.831 0.442 10 0 GCAEHN O=C(NCc1cccc(N2CCOCC2)n1)NC[C@H]1CN2CCC[C@H]2CO1 ZINC000366626481 1194930845 /nfs/dbraw/zinc/93/08/45/1194930845.db2.gz BNKMFJDITSWXKA-IRXDYDNUSA-N 0 3 375.473 0.581 10 0 GCAEHN CN(C)C(=O)CCN1CCC(NC(=O)C(=O)c2cnn(C(C)(C)C)c2)CC1 ZINC000518294855 1195277075 /nfs/dbraw/zinc/27/70/75/1195277075.db2.gz KAWWTIQDNGONDR-UHFFFAOYSA-N 0 3 377.489 0.880 10 0 GCAEHN CN(C)CCN(C[C@@H]1CCCO1)C(=O)C(=O)Nc1ccc(N2CCC2=O)cc1 ZINC000439723704 1195345174 /nfs/dbraw/zinc/34/51/74/1195345174.db2.gz OOQYBBVKOGYBHS-KRWDZBQOSA-N 0 3 388.468 0.931 10 0 GCAEHN C[C@@H](CNC(=O)C(=O)Nc1ccc(N2CCC2=O)cc1)CN1CCN(C)CC1 ZINC000440062140 1195381379 /nfs/dbraw/zinc/38/13/79/1195381379.db2.gz LPFOXEMGKUMLQB-HNNXBMFYSA-N 0 3 387.484 0.362 10 0 GCAEHN CN(C)[C@H](CNC(=O)C(=O)N1CCSC[C@@H]1CCO)Cc1ccccc1 ZINC000550032191 1195417125 /nfs/dbraw/zinc/41/71/25/1195417125.db2.gz HMBIVYBIUDVETC-IRXDYDNUSA-N 0 3 379.526 0.602 10 0 GCAEHN CN(C)[C@@H](CNC(=O)C(=O)N1CCC[C@]2(CNC(=O)C2)C1)Cc1ccccc1 ZINC000550036679 1195419702 /nfs/dbraw/zinc/41/97/02/1195419702.db2.gz ZVMCLPAKVFFKMQ-UTKZUKDTSA-N 0 3 386.496 0.404 10 0 GCAEHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)N1C[C@@]2(CCOC2)OC(C)(C)C1 ZINC000474297614 1196107289 /nfs/dbraw/zinc/10/72/89/1196107289.db2.gz DMXCDZSGUYZSAF-OXJNMPFZSA-N 0 3 396.532 0.909 10 0 GCAEHN O=C(CNC1(CO)Cc2ccccc2C1)N1CCC(C(=O)N2CCCC2)CC1 ZINC000329327538 1196185897 /nfs/dbraw/zinc/18/58/97/1196185897.db2.gz XGLQWVABMMSIHD-UHFFFAOYSA-N 0 3 385.508 0.967 10 0 GCAEHN CCN1CC[C@H]2OCCN(C(=O)[C@H](C)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)[C@H]2C1 ZINC000329377184 1196190414 /nfs/dbraw/zinc/19/04/14/1196190414.db2.gz LXPUKMCKQJVRIT-ZOFXXKQRSA-N 0 3 377.485 0.872 10 0 GCAEHN CCN1CC[C@H]2OCCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)[C@H]2C1 ZINC000329530029 1196203396 /nfs/dbraw/zinc/20/33/96/1196203396.db2.gz IOCCFASUDCDFIZ-DLBZAZTESA-N 0 3 381.498 0.872 10 0 GCAEHN CC(C)CN1CCO[C@H](CNC(=O)CN2CCN(C[C@@H]3CCCO3)CC2)C1 ZINC000248221891 1196411951 /nfs/dbraw/zinc/41/19/51/1196411951.db2.gz IARACZCBYDZRMQ-RBUKOAKNSA-N 0 3 382.549 0.256 10 0 GCAEHN CCO[C@@H]1C[C@@](NC(=O)[C@H]2CC(=O)N(CCN(C)C)C2)(C(=O)OC)C1(C)C ZINC000444558303 1196503383 /nfs/dbraw/zinc/50/33/83/1196503383.db2.gz XURXWRGDJBFGPE-IQUTYRLHSA-N 0 3 383.489 0.260 10 0 GCAEHN COCCCN(C)CCNC(=O)C(=O)Nc1cccc(N2CCOCC2)c1 ZINC000525279475 1196662849 /nfs/dbraw/zinc/66/28/49/1196662849.db2.gz RRVZWLDUZFCKOR-UHFFFAOYSA-N 0 3 378.473 0.546 10 0 GCAEHN CC(=O)c1cccc(S(=O)(=O)NCC(=O)NC[C@@H]2CCCCN2CCO)c1 ZINC000452364095 1197056127 /nfs/dbraw/zinc/05/61/27/1197056127.db2.gz AKOGRMAMKCRKHO-INIZCTEOSA-N 0 3 397.497 0.131 10 0 GCAEHN CCOc1ccnc(N2CCCN(C[C@H](O)COC[C@H]3CCCO3)CC2)n1 ZINC000532013656 1197107579 /nfs/dbraw/zinc/10/75/79/1197107579.db2.gz NGAGVWUXECATJT-DLBZAZTESA-N 0 3 380.489 0.944 10 0 GCAEHN Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C)C1 ZINC000170856059 1197155089 /nfs/dbraw/zinc/15/50/89/1197155089.db2.gz ZHAAVIIQZSXTGD-GJZGRUSLSA-N 0 3 383.518 0.638 10 0 GCAEHN CCN1CCN(C[C@@H](C)CNC(=O)N[C@H]2CCCN(c3cnn(C)c3)C2)CC1 ZINC000175715620 1197184334 /nfs/dbraw/zinc/18/43/34/1197184334.db2.gz HOQLKRNHQWSMFO-ROUUACIJSA-N 0 3 391.564 0.962 10 0 GCAEHN CC(C)CN1CCO[C@@H](CNC(=O)CN2CCN(C[C@@H]3CCOC3)CC2)C1 ZINC000178484852 1197194194 /nfs/dbraw/zinc/19/41/94/1197194194.db2.gz CKUUPMDGJFATQR-OALUTQOASA-N 0 3 382.549 0.114 10 0 GCAEHN Cn1cc(S(=O)(=O)NCC(=O)N[C@H]2CCN(C)[C@@H]2c2ccccc2)cn1 ZINC000180191318 1197200788 /nfs/dbraw/zinc/20/07/88/1197200788.db2.gz OAWZJSZPSYHHPX-DOTOQJQBSA-N 0 3 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