smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCN1CCOCC1)C1CCN(Cc2ccco2)CC1 ZINC000827758319 758877141 /nfs/dbraw/zinc/87/71/41/758877141.db2.gz ROJMERRUWOSSTM-UHFFFAOYSA-N 0 3 321.421 0.940 50 0 DCAAHN Cc1cc(C)c(C(=O)NCCN2CCCC[C@H]2CO)c(=O)[nH]1 ZINC000828710986 759074925 /nfs/dbraw/zinc/07/49/25/759074925.db2.gz USAAJXSRCZYEAC-ZDUSSCGKSA-N 0 3 307.394 0.981 50 0 DCAAHN CN(CCOc1ccccc1)C(=O)[C@H]1CN2CCN1CCC2 ZINC000095448440 185368266 /nfs/dbraw/zinc/36/82/66/185368266.db2.gz JOFPTBKLROHRFD-MRXNPFEDSA-N 0 3 303.406 0.914 50 0 DCAAHN CCn1c(CC2CCN(Cc3cnn(C)c3)CC2)n[nH]c1=O ZINC000071711964 191010888 /nfs/dbraw/zinc/01/08/88/191010888.db2.gz WCAXFVQYARVQFW-UHFFFAOYSA-N 0 3 304.398 0.780 50 0 DCAAHN Cc1ncc(CC(=O)N2CCC3(CC[NH2+]CC3)CC2)c(=O)[n-]1 ZINC000071749380 191022632 /nfs/dbraw/zinc/02/26/32/191022632.db2.gz FLBZDTLVFDCFQY-UHFFFAOYSA-N 0 3 304.394 0.613 50 0 DCAAHN O=c1[n-]c(CC2CC2)nc2c1CCN(C[C@]1(O)CCC[NH2+]C1)C2 ZINC000072475048 191177243 /nfs/dbraw/zinc/17/72/43/191177243.db2.gz VZXQWSBXNGPUMY-KRWDZBQOSA-N 0 3 318.421 0.195 50 0 DCAAHN O=C(N[C@H]1COC[C@@H]1N1CCCC1)c1cc2c([nH]c1=O)CCC2 ZINC000299784551 295910744 /nfs/dbraw/zinc/91/07/44/295910744.db2.gz XWJYXGBKLKYSME-GJZGRUSLSA-N 0 3 317.389 0.869 50 0 DCAAHN COCCNCC(=O)N1CCC[C@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000237150527 202166904 /nfs/dbraw/zinc/16/69/04/202166904.db2.gz QCDOSVCVIOMDSG-ZNMIVQPWSA-N 0 3 313.442 0.323 50 0 DCAAHN NC(=O)[C@H]1CCCN(CCNc2nc(N)nc3c2CCCC3)C1 ZINC000091818932 193112309 /nfs/dbraw/zinc/11/23/09/193112309.db2.gz CMYHIBSRUFNOMG-NSHDSACASA-N 0 3 318.425 0.547 50 0 DCAAHN Cn1cc(CCN2CCC3(CCC(=O)N(CCO)C3)CC2)cn1 ZINC000091943273 193130226 /nfs/dbraw/zinc/13/02/26/193130226.db2.gz SRAGCUYVEVVELS-UHFFFAOYSA-N 0 3 320.437 0.660 50 0 DCAAHN CN(Cc1ccc2c(c1)OCO2)C[C@@H](O)CN1CCOCC1 ZINC000024840017 182392841 /nfs/dbraw/zinc/39/28/41/182392841.db2.gz QNWZTEXBSMTIEL-CQSZACIVSA-N 0 3 308.378 0.540 50 0 DCAAHN COC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)c1cc2ccccn2n1 ZINC000065381767 184331972 /nfs/dbraw/zinc/33/19/72/184331972.db2.gz LKBGVIBKVOPTHS-OCCSQVGLSA-N 0 3 316.361 0.652 50 0 DCAAHN Cc1nc(S(=O)(=O)N2CCC3(C2)CCN(C)CC3)cn1C ZINC000065504073 184356322 /nfs/dbraw/zinc/35/63/22/184356322.db2.gz QTEZAPBYBHKIHB-UHFFFAOYSA-N 0 3 312.439 0.835 50 0 DCAAHN COCCN1CCC[C@H](Cn2cnc3cn(C)nc3c2=O)C1 ZINC000072154609 285031232 /nfs/dbraw/zinc/03/12/32/285031232.db2.gz NVCCXXRYTIUNGF-LBPRGKRZSA-N 0 3 305.382 0.488 50 0 DCAAHN CN(C)S(=O)(=O)CCCN1CCC(CCC(N)=O)CC1 ZINC000347952208 254204448 /nfs/dbraw/zinc/20/44/48/254204448.db2.gz RKBOOQATFJLJGS-UHFFFAOYSA-N 0 3 305.444 0.245 50 0 DCAAHN O=C(NCCn1cccn1)N1CCN(c2ccncc2)CC1 ZINC000114972249 257242471 /nfs/dbraw/zinc/24/24/71/257242471.db2.gz BXQIMMJNJBPIQC-UHFFFAOYSA-N 0 3 300.366 0.810 50 0 DCAAHN COc1ccc(CCNC(=O)NC[C@H](O)CN2CCCC2)cc1 ZINC000426674008 257244612 /nfs/dbraw/zinc/24/46/12/257244612.db2.gz HWZSCBKQHZIWTL-HNNXBMFYSA-N 0 3 321.421 0.994 50 0 DCAAHN Cn1cnnc1SCCNC(=O)N1CC[C@@H]2CC[C@H](C1)N2C ZINC000426571819 257246006 /nfs/dbraw/zinc/24/60/06/257246006.db2.gz RSVXOOFTTYWHMI-NWDGAFQWSA-N 0 3 324.454 0.785 50 0 DCAAHN CN(Cc1cscn1)C(=O)NCCN1CCC[C@@H](CO)C1 ZINC000426541349 257246855 /nfs/dbraw/zinc/24/68/55/257246855.db2.gz MIKZGURPLHVLGE-GFCCVEGCSA-N 0 3 312.439 0.989 50 0 DCAAHN CCN(CCC(=O)NC(=O)NC)C[C@H]1COc2ccccc2O1 ZINC000012972105 395688255 /nfs/dbraw/zinc/68/82/55/395688255.db2.gz MLWCLDBFASYRMW-LBPRGKRZSA-N 0 3 321.377 0.994 50 0 DCAAHN CN1CCC(NC(=O)[C@@H]2CC(=O)N(C3CCOCC3)C2)CC1 ZINC000085472799 395701456 /nfs/dbraw/zinc/70/14/56/395701456.db2.gz NRIBBZNUMCXONC-GFCCVEGCSA-N 0 3 309.410 0.224 50 0 DCAAHN CN(C)CCNC(=O)c1cnc2sc3c(n2c1=O)CCC3 ZINC000035430284 395720929 /nfs/dbraw/zinc/72/09/29/395720929.db2.gz KWQYXRAWWPWULD-UHFFFAOYSA-N 0 3 306.391 0.536 50 0 DCAAHN Cc1n[nH]cc1CNCCCN1CCN(c2ncccn2)CC1 ZINC000097159531 395755319 /nfs/dbraw/zinc/75/53/19/395755319.db2.gz QKZFNUUFARHMLN-UHFFFAOYSA-N 0 3 315.425 0.810 50 0 DCAAHN CN1CCN([C@@H]2CCN(Cc3ccc(OCCO)cc3)C2)CC1 ZINC000097259186 395756400 /nfs/dbraw/zinc/75/64/00/395756400.db2.gz IWAMGDNVKCJOJS-QGZVFWFLSA-N 0 3 319.449 0.879 50 0 DCAAHN O=C(c1cccc(F)c1)N1CCC(N[C@@H]2CC(=O)NC2=O)CC1 ZINC000100196348 395762847 /nfs/dbraw/zinc/76/28/47/395762847.db2.gz MWDAPWSUFRBMCK-CYBMUJFWSA-N 0 3 319.336 0.435 50 0 DCAAHN CN1CCC(C(=O)N[C@@H]2CCOC[C@H]2O)(c2ccccc2)CC1 ZINC000220131527 395848047 /nfs/dbraw/zinc/84/80/47/395848047.db2.gz AEOWLEFAUOCAHB-HZPDHXFCSA-N 0 3 318.417 0.916 50 0 DCAAHN C[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2)C(=O)N1c1ccccc1 ZINC000237590459 395915753 /nfs/dbraw/zinc/91/57/53/395915753.db2.gz MXLNWUSGAIZWBY-ZZVYKPCYSA-N 0 3 303.362 0.019 50 0 DCAAHN COC[C@@H]1CN(Cc2cnn(C)c2C)C[C@H]1C(=O)NC1CC1 ZINC000253414374 396028183 /nfs/dbraw/zinc/02/81/83/396028183.db2.gz XGRISNFGTQKINO-DZGCQCFKSA-N 0 3 306.410 0.702 50 0 DCAAHN Cc1cc(=O)n(CCN(C)CCCc2nccn2C)c(=O)[nH]1 ZINC000253536367 396029689 /nfs/dbraw/zinc/02/96/89/396029689.db2.gz OXPHOTYZPYTLCK-UHFFFAOYSA-N 0 3 305.382 0.555 50 0 DCAAHN CN(C)[C@@H]1CN(C(=O)c2ccc(Cn3ccnc3)o2)C[C@H]1CO ZINC000257189583 396034999 /nfs/dbraw/zinc/03/49/99/396034999.db2.gz NYGAZMVBIROCND-GXTWGEPZSA-N 0 3 318.377 0.519 50 0 DCAAHN Cc1nn(C)c(C)c1NC(=O)[C@H](C)N1CCO[C@H](CN(C)C)C1 ZINC000069665557 396086446 /nfs/dbraw/zinc/08/64/46/396086446.db2.gz XKINAPNVCBZSFL-UONOGXRCSA-N 0 3 323.441 0.626 50 0 DCAAHN Cc1nc(C)n(C[C@@H]2CCCN(CCN3C(=O)CNC3=O)C2)n1 ZINC000069706808 396087990 /nfs/dbraw/zinc/08/79/90/396087990.db2.gz KAAKBWSOZZLNGO-CYBMUJFWSA-N 0 3 320.397 0.159 50 0 DCAAHN CCN1CCN(C(=O)[C@@H](C)N[C@H](C)Cn2cc(C)cn2)CC1 ZINC000069814987 396090864 /nfs/dbraw/zinc/09/08/64/396090864.db2.gz QFUQHHSVHFJNSU-HUUCEWRRSA-N 0 3 307.442 0.722 50 0 DCAAHN COC(=O)N1CCC[C@@H](NC(=O)N[C@H]2CCN(C(C)C)C2)C1 ZINC000069923793 396095646 /nfs/dbraw/zinc/09/56/46/396095646.db2.gz MFINMSJDDOZXDT-OLZOCXBDSA-N 0 3 312.414 0.999 50 0 DCAAHN Cc1cnn(CC2CCN(C[C@H](O)CN3CCOCC3)CC2)c1 ZINC000071877028 396121794 /nfs/dbraw/zinc/12/17/94/396121794.db2.gz XUHHUBXYZMNONY-KRWDZBQOSA-N 0 3 322.453 0.597 50 0 DCAAHN CNS(=O)(=O)CCCN1CCC[C@H](c2ccnn2C)C1 ZINC000072277634 396129036 /nfs/dbraw/zinc/12/90/36/396129036.db2.gz IDIPGAXCXBJEGY-LBPRGKRZSA-N 0 3 300.428 0.539 50 0 DCAAHN CC(C)S(=O)(=O)N1CC[C@H](NCc2c[nH]cn2)[C@@H](C)C1 ZINC000072300613 396130545 /nfs/dbraw/zinc/13/05/45/396130545.db2.gz FKAKSBACPDRJEI-AAEUAGOBSA-N 0 3 300.428 0.948 50 0 DCAAHN O=C1C[C@H](NCc2ccncc2)CN1CCN1CCOCC1 ZINC000172697022 396133098 /nfs/dbraw/zinc/13/30/98/396133098.db2.gz BHOXOBPWLBFHFE-HNNXBMFYSA-N 0 3 304.394 0.104 50 0 DCAAHN CC[C@H](N[C@@H]1CCc2ncnn2C1)C(=O)Nc1cc(C)on1 ZINC000069592226 396083596 /nfs/dbraw/zinc/08/35/96/396083596.db2.gz OMQRWWYFBRDUAB-MNOVXSKESA-N 0 3 304.354 0.896 50 0 DCAAHN CC(C)N1C[C@H](NS(=O)(=O)N2CCO[C@H](C)C2)[C@@H](C)C1 ZINC000076058696 396195204 /nfs/dbraw/zinc/19/52/04/396195204.db2.gz MHGQOIFSDNGCKT-XQQFMLRXSA-N 0 3 305.444 0.270 50 0 DCAAHN Cc1noc(C)c1C(=O)N1CCOC[C@](O)(CN2CCCC2)C1 ZINC000077300548 396218450 /nfs/dbraw/zinc/21/84/50/396218450.db2.gz JKUVNPZZNSCLKJ-INIZCTEOSA-N 0 3 323.393 0.591 50 0 DCAAHN Cn1nnc(-c2ccc(C(=O)N3C[C@@H]4CCN(C)[C@@H]4C3)cc2)n1 ZINC000077459282 396223445 /nfs/dbraw/zinc/22/34/45/396223445.db2.gz CMCBTJZINVIWTI-UONOGXRCSA-N 0 3 312.377 0.653 50 0 DCAAHN O=C(Cc1ccc(CO)cc1)NCCN1CCC[C@H](CO)C1 ZINC000584888896 396633134 /nfs/dbraw/zinc/63/31/34/396633134.db2.gz ORYZFRJVJGXCKP-INIZCTEOSA-N 0 3 306.406 0.542 50 0 DCAAHN CCOC(=O)N1CC[C@@H](NCc2cccnc2-n2cncn2)C1 ZINC000584895591 396634541 /nfs/dbraw/zinc/63/45/41/396634541.db2.gz PYNRJBLOMSGQOO-CYBMUJFWSA-N 0 3 316.365 0.983 50 0 DCAAHN CC(C(=O)NCc1ccc(-n2cccn2)cc1)S(C)(=O)=O ZINC000049744610 415309451 /nfs/dbraw/zinc/30/94/51/415309451.db2.gz PMSRHQDZXJYJDC-NSHDSACASA-N 0 3 307.375 0.922 50 0 DCAAHN CN1CCC[C@H](N2CCN([C@H](C(N)=O)c3ccccc3)CC2)C1 ZINC000071909028 415411246 /nfs/dbraw/zinc/41/12/46/415411246.db2.gz PDKBGMBQDDXUIX-IRXDYDNUSA-N 0 3 316.449 0.925 50 0 DCAAHN COC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)CCc1c(C)n[nH]c1C ZINC000067472916 415378520 /nfs/dbraw/zinc/37/85/20/415378520.db2.gz GHPFVDIKPOJRAU-OCCSQVGLSA-N 0 3 322.409 0.663 50 0 DCAAHN CC(C)CN1CCO[C@H](CN[C@@H]2CCCS(=O)(=O)C2)C1 ZINC000096491547 415582015 /nfs/dbraw/zinc/58/20/15/415582015.db2.gz IQMCKIMIHKLMBS-ZIAGYGMSSA-N 0 3 304.456 0.510 50 0 DCAAHN O=C(CCc1nc(Cl)n[nH]1)N[C@H]1COC[C@@H]1N1CCCC1 ZINC000299781497 416066861 /nfs/dbraw/zinc/06/68/61/416066861.db2.gz UMFGJUZPWHPEQR-UWVGGRQHSA-N 0 3 313.789 0.370 50 0 DCAAHN C[C@@]1(CO)CCC[C@@H]1NCc1cnc(N2CCOCC2)nc1 ZINC000240900751 416329942 /nfs/dbraw/zinc/32/99/42/416329942.db2.gz ITONUQNWRSYXNG-HOCLYGCPSA-N 0 3 306.410 0.954 50 0 DCAAHN C[C@@H](CN1CCC(c2nnc(CO)n2C)CC1)N1CCOCC1 ZINC000244716171 416330973 /nfs/dbraw/zinc/33/09/73/416330973.db2.gz LJTWWPWZRRXTAH-ZDUSSCGKSA-N 0 3 323.441 0.208 50 0 DCAAHN CCN1C[C@H](Nc2ccc(-c3nccn3C)nn2)[C@@H](OC)C1 ZINC000584886721 416516443 /nfs/dbraw/zinc/51/64/43/416516443.db2.gz UYKXUBRIZGMAFF-STQMWFEESA-N 0 3 302.382 1.008 50 0 DCAAHN CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(OC)nc1 ZINC000040288021 276371988 /nfs/dbraw/zinc/37/19/88/276371988.db2.gz ZWYFSRZZCZGNGF-GFCCVEGCSA-N 0 3 306.366 0.629 50 0 DCAAHN Cn1cc([C@]2(C)CN(C(=O)CNC[C@@H]3CCCO3)CCO2)cn1 ZINC000237713093 279351452 /nfs/dbraw/zinc/35/14/52/279351452.db2.gz OPRBYKXPJXHELP-HOCLYGCPSA-N 0 3 322.409 0.263 50 0 DCAAHN Cc1cc(NC(=O)[C@H](C)N[C@H]2CCc3nc(C)nn3C2)on1 ZINC000072268019 280616373 /nfs/dbraw/zinc/61/63/73/280616373.db2.gz LOQWVOYMFSUCGD-ONGXEEELSA-N 0 3 304.354 0.815 50 0 DCAAHN Cc1cnn(C[C@H](C)N[C@@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)c1 ZINC000075131777 293003730 /nfs/dbraw/zinc/00/37/30/293003730.db2.gz JWLJNFAQGLSRSI-IHRRRGAJSA-N 0 3 321.425 0.282 50 0 DCAAHN NC(=O)[C@@H]1CCCC[C@@H]1N[C@H]1CCN(CC(F)(F)F)C1=O ZINC000249089687 295106666 /nfs/dbraw/zinc/10/66/66/295106666.db2.gz CWCULIKULCJJDQ-UTLUCORTSA-N 0 3 307.316 0.783 50 0 DCAAHN O=S(=O)(N1CCC[C@H]1CN1CCCCC1)N1CCOCC1 ZINC000065624625 304755812 /nfs/dbraw/zinc/75/58/12/304755812.db2.gz BORDQJOQJUMGME-AWEZNQCLSA-N 0 3 317.455 0.514 50 0 DCAAHN Cn1nc2c(cc1=O)CN(C(=O)[C@H](CN)c1ccccc1)CC2 ZINC000095971688 303044945 /nfs/dbraw/zinc/04/49/45/303044945.db2.gz BHAQOYBTXTZOMU-CQSZACIVSA-N 0 3 312.373 0.408 50 0 DCAAHN Cc1cccc(Cl)c1S(=O)(=O)NC[C@H](O)CN(C)C ZINC000534593105 334294976 /nfs/dbraw/zinc/29/49/76/334294976.db2.gz GRBJWLRLKNISHZ-JTQLQIEISA-N 0 3 306.815 0.849 50 0 DCAAHN O=S(=O)(Cc1ccc(Cl)cc1)NC[C@@H]1CNCCO1 ZINC000534647245 334315784 /nfs/dbraw/zinc/31/57/84/334315784.db2.gz LTORJAFQJSZIOA-LBPRGKRZSA-N 0 3 304.799 0.748 50 0 DCAAHN CC(C)[C@H](C(=O)N1CCN(C(=O)c2cnccn2)CC1)N(C)C ZINC000084622387 545702944 /nfs/dbraw/zinc/70/29/44/545702944.db2.gz DXFLNQDBKBBZCI-CQSZACIVSA-N 0 3 319.409 0.347 50 0 DCAAHN C[C@H](NC[C@@H]1CCCS1(=O)=O)c1ccc(-n2cnnn2)cc1 ZINC000090466440 545715964 /nfs/dbraw/zinc/71/59/64/545715964.db2.gz YPUGAJXNCXJVRY-FZMZJTMJSA-N 0 3 321.406 0.890 50 0 DCAAHN CCN1CCN(CCOc2ccc(CN3CC(O)C3)cc2)CC1 ZINC000216002868 545938404 /nfs/dbraw/zinc/93/84/04/545938404.db2.gz BAUKBBUKVYSNCI-UHFFFAOYSA-N 0 3 319.449 0.879 50 0 DCAAHN COc1c[nH]c(C(=O)N2C[C@H]3CCC[C@@H](C2)N(C)C3)cc1=O ZINC000670473459 547101452 /nfs/dbraw/zinc/10/14/52/547101452.db2.gz CZQJJPAFJDFFLS-RYUDHWBXSA-N 0 3 305.378 0.940 50 0 DCAAHN CCn1c([C@@H]2CCCN(c3cc(C)nc(N)n3)C2)nn(C)c1=O ZINC000067965782 685071203 /nfs/dbraw/zinc/07/12/03/685071203.db2.gz ACLDHDSTDQJVCS-LLVKDONJSA-N 0 3 317.397 0.666 50 0 DCAAHN CN(C)c1cc(N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)nc(N)n1 ZINC001704325977 1179973392 /nfs/dbraw/zinc/97/33/92/1179973392.db2.gz SINHOIRNFMWDKK-MLGOLLRUSA-N 0 3 320.441 0.408 50 0 DCAAHN CC[C@@H](C(=O)N1CCN(S(=O)(=O)CC)CC1)N(C)CC ZINC000823061336 758219024 /nfs/dbraw/zinc/21/90/24/758219024.db2.gz OWZKNHRENDOAOY-LBPRGKRZSA-N 0 3 305.444 0.211 50 0 DCAAHN Cc1nc(C)c(CC(=O)NCCNc2cc[nH+]cc2C)c(=O)[n-]1 ZINC000827847788 758893611 /nfs/dbraw/zinc/89/36/11/758893611.db2.gz 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ZINC000670462494 547098962 /nfs/dbraw/zinc/09/89/62/547098962.db2.gz CHLDOVOPHIWZQJ-HNNXBMFYSA-N 0 3 302.334 0.656 50 0 DCAAHN C[C@H](CCC(=O)NCCc1nccn1C)N1CCN(C)CC1 ZINC000244685565 660602150 /nfs/dbraw/zinc/60/21/50/660602150.db2.gz ISMCIZULGNOXTD-CQSZACIVSA-N 0 3 307.442 0.495 50 0 DCAAHN CN(C)CCN1C[C@@H](C(=O)Nc2ccc3n[nH]cc3c2)CC1=O ZINC000081245292 670424973 /nfs/dbraw/zinc/42/49/73/670424973.db2.gz FIGNIJVTRKKNDH-LBPRGKRZSA-N 0 3 315.377 0.912 50 0 DCAAHN CC(C)(C(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1)N1CCCC1 ZINC001704280220 1179959093 /nfs/dbraw/zinc/95/90/93/1179959093.db2.gz WAINVHDZVWGLLI-UKRRQHHQSA-N 0 3 318.421 0.713 50 0 DCAAHN Cc1nc(CN(CCO)C(=O)[C@H](N)Cc2ccccc2)c[nH]1 ZINC001704305656 1179968534 /nfs/dbraw/zinc/96/85/34/1179968534.db2.gz MQXHBQDBFOFPLR-OAHLLOKOSA-N 0 3 302.378 0.609 50 0 DCAAHN C[NH+](C)CCOc1ccc(CN2CC[C@H](C(=O)[O-])[C@H](O)C2)cc1 ZINC001704330966 1179974920 /nfs/dbraw/zinc/97/49/20/1179974920.db2.gz MNKSNXBJHPMFGA-JKSUJKDBSA-N 0 3 322.405 0.894 50 0 DCAAHN 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/nfs/dbraw/zinc/24/88/58/257248858.db2.gz PAFYCKZHVPYDMH-UHFFFAOYSA-N 0 3 318.421 0.777 50 0 DCAAHN O=S1(=O)C[C@@H](O)[C@H](NC2CCN(Cc3ccccc3)CC2)C1 ZINC000013732925 395688990 /nfs/dbraw/zinc/68/89/90/395688990.db2.gz ADFGMMYADXUAPZ-HZPDHXFCSA-N 0 3 324.446 0.399 50 0 DCAAHN CCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(C)C)cc1 ZINC000002099796 395681233 /nfs/dbraw/zinc/68/12/33/395681233.db2.gz LKSKDFLXCXLSFG-UHFFFAOYSA-N 0 3 321.377 0.870 50 0 biogenic DCAAHN COc1cccc(OCC(=O)N2CCOC[C@H]2CN(C)C)c1 ZINC000085469944 395700907 /nfs/dbraw/zinc/70/09/07/395700907.db2.gz MMQKRHHEYUYWCP-CYBMUJFWSA-N 0 3 308.378 0.863 50 0 DCAAHN Cc1cccc(C)c1OC[C@@H](O)CN[C@@H]1CCS(=O)(=O)C1 ZINC000032230022 395709370 /nfs/dbraw/zinc/70/93/70/395709370.db2.gz RHYBOLJDONTVES-KGLIPLIRSA-N 0 3 313.419 0.820 50 0 DCAAHN CCOC(=O)C1=C([O-])[NH+]=C(N2CCN(CC)CC2)N[C@@H]1C(C)C ZINC000033350742 395717214 /nfs/dbraw/zinc/71/72/14/395717214.db2.gz JNCVFDFYSNHOTQ-CHWSQXEVSA-N 0 3 324.425 0.314 50 0 DCAAHN 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DCAAHN CC(=O)N1CCN([C@@H]2CN([C@H](C)C(=O)NC3CC3)C[C@@H]2C)CC1 ZINC000107141850 395784922 /nfs/dbraw/zinc/78/49/22/395784922.db2.gz QBKWYJAOPWUOHF-WOSRLPQWSA-N 0 3 322.453 0.138 50 0 DCAAHN COc1c(C)cnc(CNC(=O)C(C)S(C)(=O)=O)c1C ZINC000050448155 395838757 /nfs/dbraw/zinc/83/87/57/395838757.db2.gz KHIPFEQBHNRNDX-JTQLQIEISA-N 0 3 300.380 0.756 50 0 DCAAHN Cn1ccc(NC(=O)CN2CCN(C3CCSCC3)CC2)n1 ZINC000244811608 395925438 /nfs/dbraw/zinc/92/54/38/395925438.db2.gz SHSVLJNBKMPOPU-UHFFFAOYSA-N 0 3 323.466 0.872 50 0 DCAAHN O[C@H](COC[C@H]1CCCO1)CN1CCC[C@H]1Cn1cncn1 ZINC000247757005 395978653 /nfs/dbraw/zinc/97/86/53/395978653.db2.gz DYKGYJZWIHBTBU-SOUVJXGZSA-N 0 3 310.398 0.299 50 0 DCAAHN Nc1nc(N2CCOCC2)cc(N2CCN3CCC2CC3)n1 ZINC000065527150 395994615 /nfs/dbraw/zinc/99/46/15/395994615.db2.gz LVKPSKKYDZSXEI-UHFFFAOYSA-N 0 3 304.398 0.180 50 0 DCAAHN Cn1cc(CNC[C@H]2CN(C)CCO2)c(-c2cccnc2)n1 ZINC000065624317 395995998 /nfs/dbraw/zinc/99/59/98/395995998.db2.gz IKHFDALCTIDJFZ-HNNXBMFYSA-N 0 3 301.394 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COCCn1c(C)cc(C(=O)N2C[C@@H](CO)[C@H](N(C)C)C2)c1C ZINC000257189541 396035337 /nfs/dbraw/zinc/03/53/37/396035337.db2.gz NVRWQYBQDVFEAX-GOEBONIOSA-N 0 3 323.437 0.746 50 0 DCAAHN CC(C)CN1CCO[C@@H](CCNC(=O)C2=NNC(=O)CC2)C1 ZINC000067868856 396036995 /nfs/dbraw/zinc/03/69/95/396036995.db2.gz VPLNRBZNNHURKJ-LBPRGKRZSA-N 0 3 310.398 0.116 50 0 DCAAHN COCCNC[C@@]1(O)CCCN(Cc2cccc(OC)c2)C1=O ZINC000067878603 396038318 /nfs/dbraw/zinc/03/83/18/396038318.db2.gz QRXSZPDJAOTSBA-KRWDZBQOSA-N 0 3 322.405 0.785 50 0 DCAAHN CCCn1ncnc1[C@@H](C)NC(=O)CCN1CCN(C)CC1 ZINC000252482231 396019771 /nfs/dbraw/zinc/01/97/71/396019771.db2.gz DBBNGQPKBTZCPQ-CYBMUJFWSA-N 0 3 308.430 0.503 50 0 DCAAHN Cc1nccc(C2CCN(C(=O)[C@H]3[C@@H](N)[C@@H]4C=C[C@H]3O4)CC2)n1 ZINC000252490427 396020844 /nfs/dbraw/zinc/02/08/44/396020844.db2.gz KTCURKMYHGDVMK-QXSJWSMHSA-N 0 3 314.389 0.772 50 0 DCAAHN O=C(CN[C@@H]1CCc2ncnn2C1)Nc1ccc(Cl)cn1 ZINC000069739531 396088653 /nfs/dbraw/zinc/08/86/53/396088653.db2.gz FQBDPRLGEWJJEK-SNVBAGLBSA-N 0 3 306.757 0.870 50 0 DCAAHN CCN1CCO[C@H](CNCc2cnc(N3CCOCC3)nc2)C1 ZINC000069780272 396090358 /nfs/dbraw/zinc/09/03/58/396090358.db2.gz UFONSVMKDIXIGX-OAHLLOKOSA-N 0 3 321.425 0.124 50 0 DCAAHN COc1ccc(OC)c(CN2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C2)c1 ZINC000169756843 396091036 /nfs/dbraw/zinc/09/10/36/396091036.db2.gz NPEDPAWETFOCHF-BETUJISGSA-N 0 3 304.346 0.750 50 0 DCAAHN O=C(CNC1(CO)CCOCC1)Nc1cccc2nsnc21 ZINC000071892998 396123816 /nfs/dbraw/zinc/12/38/16/396123816.db2.gz LFIKLVBAKJUFIX-UHFFFAOYSA-N 0 3 322.390 0.761 50 0 DCAAHN O=C(CN[C@@H]1CCCN(Cc2noc(C3CC3)n2)C1)NC1CC1 ZINC000069626443 396085285 /nfs/dbraw/zinc/08/52/85/396085285.db2.gz UVVLFMHLHZBMFI-CYBMUJFWSA-N 0 3 319.409 0.780 50 0 DCAAHN CN(Cc1ccccc1)C[C@@H](O)CN1CCN(CCO)CC1 ZINC000069631578 396085324 /nfs/dbraw/zinc/08/53/24/396085324.db2.gz IPMCJQOYKYPPHX-QGZVFWFLSA-N 0 3 307.438 0.089 50 0 DCAAHN Cc1nc(CN(C)[C@H]2CCN(C[C@H](O)Cn3cccn3)C2)no1 ZINC000076047289 396192766 /nfs/dbraw/zinc/19/27/66/396192766.db2.gz NYERKXUJCINVLX-KBPBESRZSA-N 0 3 320.397 0.142 50 0 DCAAHN CC(C)N1CCN(CCCN2CCOC[C@H]2C[C@@H](C)O)CC1 ZINC000192799751 396438107 /nfs/dbraw/zinc/43/81/07/396438107.db2.gz BAQBBVXWYDVSRE-IAGOWNOFSA-N 0 3 313.486 0.874 50 0 DCAAHN CCNS(=O)(=O)N1CC[C@H](CN(C)Cc2cccnc2)C1 ZINC000192940574 396440975 /nfs/dbraw/zinc/44/09/75/396440975.db2.gz OXQHLKKSUSZUBI-CQSZACIVSA-N 0 3 312.439 0.690 50 0 DCAAHN Nc1cc(=O)[n-]c(CCNC(=O)C[NH+]2CCCCCCC2)n1 ZINC000584894611 396635012 /nfs/dbraw/zinc/63/50/12/396635012.db2.gz RXDMUYHLPIVZBQ-UHFFFAOYSA-N 0 3 307.398 0.689 50 0 DCAAHN CC(=O)N1CCCN([C@@H]2CN([C@@H]3C[C@H](C)OC3=O)C[C@H]2C)CC1 ZINC000299754158 396714427 /nfs/dbraw/zinc/71/44/27/396714427.db2.gz IOTZDPAQXYFIAN-OCVGTWLNSA-N 0 3 323.437 0.565 50 0 DCAAHN CC(C)CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C(C)C ZINC000031582045 415186270 /nfs/dbraw/zinc/18/62/70/415186270.db2.gz JPIFFEVOTNZBNS-UHFFFAOYSA-N 0 3 310.398 0.215 50 0 DCAAHN NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCN(C3CC3)C2)cc1 ZINC000044935868 415235598 /nfs/dbraw/zinc/23/55/98/415235598.db2.gz DVKWDFHYPXTUCR-LLVKDONJSA-N 0 3 323.418 0.548 50 0 DCAAHN CNC(=O)c1[nH]nc2c1CN(C(=O)CN1CCCCCC1)CC2 ZINC000067678685 415379483 /nfs/dbraw/zinc/37/94/83/415379483.db2.gz HHSJHLNBABMQJM-UHFFFAOYSA-N 0 3 319.409 0.530 50 0 DCAAHN Cc1ccc(C(=O)N2C[C@H](CO)[C@H](CN(C)CCO)C2)cc1 ZINC000091725673 415538214 /nfs/dbraw/zinc/53/82/14/415538214.db2.gz ZZYGMUHGWUDDCZ-HZPDHXFCSA-N 0 3 306.406 0.600 50 0 DCAAHN CN(C)CCn1ccnc1[C@@H]1CCCN(C(=O)c2nc[nH]n2)C1 ZINC000095354243 415551874 /nfs/dbraw/zinc/55/18/74/415551874.db2.gz OGOLWEMIYQMPCK-GFCCVEGCSA-N 0 3 317.397 0.583 50 0 DCAAHN CN1CCO[C@@H](C(=O)Nc2ccc3c(c2)N(C)CCN(C)C3)C1 ZINC000108168965 415675312 /nfs/dbraw/zinc/67/53/12/415675312.db2.gz HDFLNFHEXNBNDD-MRXNPFEDSA-N 0 3 318.421 0.837 50 0 DCAAHN Cc1cc(N2CC[C@H](N[C@H]3CCCC[C@@H]3C(N)=O)C2=O)n(C)n1 ZINC000130900227 415922622 /nfs/dbraw/zinc/92/26/22/415922622.db2.gz 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/nfs/dbraw/zinc/32/75/54/416327554.db2.gz NDCVSWZFSIXXEH-ZDUSSCGKSA-N 0 3 304.394 0.626 50 0 DCAAHN CN(C)[C@H]1CCN(CC(=O)NCc2nc3ccccc3n2C)C1 ZINC000244708196 416330695 /nfs/dbraw/zinc/33/06/95/416330695.db2.gz KPIFOBZHRPMRCX-ZDUSSCGKSA-N 0 3 315.421 0.825 50 0 DCAAHN CN(Cc1cnc2ccccc2n1)C(=O)C[C@H]1CNCCO1 ZINC000534663296 334322600 /nfs/dbraw/zinc/32/26/00/334322600.db2.gz XQKZZRULQGHIJR-ZDUSSCGKSA-N 0 3 300.362 0.967 50 0 DCAAHN C[C@@H]1CN(C(=O)c2ccc(S(N)(=O)=O)c(F)c2)C[C@@H](C)N1 ZINC000154278936 534424827 /nfs/dbraw/zinc/42/48/27/534424827.db2.gz QHFZWEBMOBNBEY-RKDXNWHRSA-N 0 3 315.370 0.296 50 0 DCAAHN C[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@H]([NH3+])C2)c(C)o1 ZINC000158277989 522259326 /nfs/dbraw/zinc/25/93/26/522259326.db2.gz NXUPUNBHUXFOOE-VIFPVBQESA-N 0 3 301.368 0.059 50 0 DCAAHN CN1CCCN(CC(=O)NCCCNc2cccnc2)CC1 ZINC000223413834 545943105 /nfs/dbraw/zinc/94/31/05/545943105.db2.gz JPCNJRQFPRUXET-UHFFFAOYSA-N 0 3 305.426 0.637 50 0 DCAAHN N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccc2nsnc2c1 ZINC000670445173 547093250 /nfs/dbraw/zinc/09/32/50/547093250.db2.gz KJOORWGLBHHMJD-JTQLQIEISA-N 0 3 302.363 0.601 50 0 DCAAHN N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccc2nsnc2c1 ZINC000670445173 547093254 /nfs/dbraw/zinc/09/32/54/547093254.db2.gz KJOORWGLBHHMJD-JTQLQIEISA-N 0 3 302.363 0.601 50 0 DCAAHN Cc1n[nH]c(C)c1S(=O)(=O)N(C)C[C@]1(C)CCN(C)C1 ZINC000670466112 547099312 /nfs/dbraw/zinc/09/93/12/547099312.db2.gz YCMVMVZCVYAXII-CYBMUJFWSA-N 0 3 300.428 0.989 50 0 DCAAHN Cc1ccc2[nH]c(CNC(=O)NC[C@@H]3CNCCO3)nc2c1C ZINC000670473498 547101646 /nfs/dbraw/zinc/10/16/46/547101646.db2.gz QBQKYGYQHPAVIX-LBPRGKRZSA-N 0 3 317.393 0.967 50 0 DCAAHN Cc1ccc2nc(CNC(=O)NC[C@@H]3CNCCO3)[nH]c2c1C ZINC000670473498 547101649 /nfs/dbraw/zinc/10/16/49/547101649.db2.gz QBQKYGYQHPAVIX-LBPRGKRZSA-N 0 3 317.393 0.967 50 0 DCAAHN O=C(CN1CCCCCC1)NC[C@H]1CCCN(C(=O)CO)C1 ZINC000952981002 685600786 /nfs/dbraw/zinc/60/07/86/685600786.db2.gz YHYOGCFVRNPPEY-CQSZACIVSA-N 0 3 311.426 0.210 50 0 DCAAHN CN(C)CCN1C[C@H](C(=O)N(C)CC2(CO)CCC2)CC1=O ZINC000952981863 685601755 /nfs/dbraw/zinc/60/17/55/685601755.db2.gz WTDSUXAVSWORII-CYBMUJFWSA-N 0 3 311.426 0.018 50 0 DCAAHN CC[C@H]1CN(C(=O)CCCS(N)(=O)=O)CCN1C(C)C ZINC001506411818 1017261027 /nfs/dbraw/zinc/26/10/27/1017261027.db2.gz URWFSYUDYRQNJM-LBPRGKRZSA-N 0 3 305.444 0.386 50 0 DCAAHN CCN1CCC[C@H]1CNC(=O)CN1C(=O)CC2(CCCC2)C1=O ZINC000095475558 185373168 /nfs/dbraw/zinc/37/31/68/185373168.db2.gz MIBSWAADOZIXOU-ZDUSSCGKSA-N 0 3 321.421 0.906 50 0 DCAAHN Cc1nccn1CCN(C)C(=O)[C@@H]1CC(=O)N(CCN(C)C)C1 ZINC000095499080 185374729 /nfs/dbraw/zinc/37/47/29/185374729.db2.gz PRSBMEIUXABRAF-CQSZACIVSA-N 0 3 321.425 0.060 50 0 DCAAHN COC(=O)c1cccc(C(=O)NC[C@@](C)(O)CCN(C)C)c1 ZINC000170601729 197784664 /nfs/dbraw/zinc/78/46/64/197784664.db2.gz DCXBIERUVREFPN-INIZCTEOSA-N 0 3 308.378 0.906 50 0 DCAAHN Cc1c(Cl)c(C(=O)N2CC[C@](O)(CN(C)C)C2)nn1C ZINC000072169438 191067745 /nfs/dbraw/zinc/06/77/45/191067745.db2.gz LTCYRJBXQDJJSJ-ZDUSSCGKSA-N 0 3 300.790 0.521 50 0 DCAAHN Cc1nc(NCCNC(=O)c2cnccn2)cc(N(C)C)n1 ZINC000072437377 191166055 /nfs/dbraw/zinc/16/60/55/191166055.db2.gz NPPCHKGXAVJWND-UHFFFAOYSA-N 0 3 301.354 0.483 50 0 DCAAHN CC(=O)N1CCN(c2cc(N3CCN(C)CC3)nc(C)n2)CC1 ZINC000072446710 191168801 /nfs/dbraw/zinc/16/88/01/191168801.db2.gz ATRODALUSBPBDN-UHFFFAOYSA-N 0 3 318.425 0.205 50 0 DCAAHN CCN(CC)CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000005250968 181221585 /nfs/dbraw/zinc/22/15/85/181221585.db2.gz FSXATPLUROOKGE-UHFFFAOYSA-N 0 3 321.377 0.854 50 0 DCAAHN Cc1cccc(CC(=O)N2CCOC[C@H]2CN(C)CCO)c1 ZINC000085470025 192510949 /nfs/dbraw/zinc/51/09/49/192510949.db2.gz BHJLJLRRTAOPGX-MRXNPFEDSA-N 0 3 306.406 0.689 50 0 DCAAHN COCCNCC(=O)N1CCC[C@@H]1CN1C[C@H](C)O[C@@H](C)C1 ZINC000237148658 202166648 /nfs/dbraw/zinc/16/66/48/202166648.db2.gz QCDOSVCVIOMDSG-SOUVJXGZSA-N 0 3 313.442 0.323 50 0 DCAAHN COCCN(C)C[C@@H]1CN(C(=O)c2cnccc2C)C[C@@H]1CO ZINC000091426554 193054148 /nfs/dbraw/zinc/05/41/48/193054148.db2.gz 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CN(C)C(=O)c1ccc(N2C[C@H](O)[C@@H](N3CCCCC3)C2)nc1 ZINC000670469516 547100897 /nfs/dbraw/zinc/10/08/97/547100897.db2.gz TUZDZHNIHUEABT-GJZGRUSLSA-N 0 3 318.421 0.819 50 0 DCAAHN Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H](N(C)C)[C@H]1C ZINC000585086251 662948273 /nfs/dbraw/zinc/94/82/73/662948273.db2.gz WVRVEVBGLJGZCT-PWSUYJOCSA-N 0 3 300.428 0.750 50 0 DCAAHN Cn1cccc1CN1CCC(n2cc(CNC(N)=O)nn2)CC1 ZINC000023380010 685052818 /nfs/dbraw/zinc/05/28/18/685052818.db2.gz HUQWIQXKIYEZSL-UHFFFAOYSA-N 0 3 317.397 0.622 50 0 DCAAHN Cc1ccnn1CCC(=O)N1CC[C@@]2(CO)CCCN(C)[C@@H]2C1 ZINC001704340001 1179978889 /nfs/dbraw/zinc/97/88/89/1179978889.db2.gz BBCIYFZASKGHJQ-NVXWUHKLSA-N 0 3 320.437 0.887 50 0 DCAAHN CC(=O)N1CC[C@@]2(CO)CN(Cc3c(C)noc3C)C[C@H]2C1 ZINC000675021589 748028164 /nfs/dbraw/zinc/02/81/64/748028164.db2.gz RFZMTKWXSNRACR-HOCLYGCPSA-N 0 3 307.394 0.954 50 0 DCAAHN Cc1cc(C[C@@H]2CN(C(=O)CN3CCCCCC3)C[C@H]2O)[nH]n1 ZINC001529155089 1014509050 /nfs/dbraw/zinc/50/90/50/1014509050.db2.gz NUGAEYGJHWEGJL-GDBMZVCRSA-N 0 3 320.437 0.956 50 0 DCAAHN CC(=O)NCC[C@H]1CCCCN1C(=O)C1(O)CCN(C)CC1 ZINC001506418007 1017263089 /nfs/dbraw/zinc/26/30/89/1017263089.db2.gz NINIIWLPOXEICB-CQSZACIVSA-N 0 3 311.426 0.350 50 0 DCAAHN Cc1nnc(Cn2ncc(N3CCCN(C)CC3)cc2=O)o1 ZINC000095517799 185376834 /nfs/dbraw/zinc/37/68/34/185376834.db2.gz JNJKFEVYARQALM-UHFFFAOYSA-N 0 3 304.354 0.125 50 0 DCAAHN Cc1ncc(CN2CCC[C@@H](Cn3cc(CCO)nn3)C2)[nH]1 ZINC000095519083 185377033 /nfs/dbraw/zinc/37/70/33/185377033.db2.gz BRKTUUOCUCOGGH-CYBMUJFWSA-N 0 3 304.398 0.757 50 0 DCAAHN CN(C)CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc[nH]c1=O ZINC000220385009 282109195 /nfs/dbraw/zinc/10/91/95/282109195.db2.gz PRXNABSICCCEIG-CHWSQXEVSA-N 0 3 309.366 0.253 50 0 DCAAHN C[C@@H]1CN(CCNS(=O)(=O)c2ccccc2)[C@@H](C)CN1C ZINC000095454178 185369726 /nfs/dbraw/zinc/36/97/26/185369726.db2.gz YNGKKOOEXYJVJC-KGLIPLIRSA-N 0 3 311.451 0.989 50 0 DCAAHN Cc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2C2CCCC2)n[nH]1 ZINC000072154990 191059800 /nfs/dbraw/zinc/05/98/00/191059800.db2.gz BGHVHNHPEORKQM-CQSZACIVSA-N 0 3 319.409 0.467 50 0 DCAAHN Cc1ccc(N2CCC[C@@H](NCCCS(C)(=O)=O)C2)nn1 ZINC000072276676 191099236 /nfs/dbraw/zinc/09/92/36/191099236.db2.gz IAUBYQVXFAMRIX-CYBMUJFWSA-N 0 3 312.439 0.778 50 0 DCAAHN CC(C(=O)NC1CCCC1)S(=O)(=O)c1nnc(N)s1 ZINC000225683816 186288788 /nfs/dbraw/zinc/28/87/88/186288788.db2.gz QYQJGJWRTWJDRF-ZCFIWIBFSA-N 0 3 304.397 0.341 50 0 DCAAHN CCN1CCC[C@H](c2nnc(CN3CCC(O)CC3)n2C)C1 ZINC000072412044 191154989 /nfs/dbraw/zinc/15/49/89/191154989.db2.gz KUUBSNLTFSELDQ-ZDUSSCGKSA-N 0 3 307.442 0.971 50 0 DCAAHN C[NH2+]C[C@H]1CCCN(C(=O)c2nnc3ccccc3c2[O-])C1 ZINC000237086946 202148589 /nfs/dbraw/zinc/14/85/89/202148589.db2.gz FJYRGRWESIHTJP-LLVKDONJSA-N 0 3 300.362 0.995 50 0 DCAAHN O=C(c1ccc(-n2cnnn2)cc1Cl)N1CCCNCC1 ZINC000237714907 202337287 /nfs/dbraw/zinc/33/72/87/202337287.db2.gz OTSSGZBNHUJGMP-UHFFFAOYSA-N 0 3 306.757 0.751 50 0 DCAAHN O=C(NC[C@@H]1C[C@H](F)CN1)c1ccccc1N1CCOCC1 ZINC000244816961 202500310 /nfs/dbraw/zinc/50/03/10/202500310.db2.gz SRTRTHANKYWUOK-STQMWFEESA-N 0 3 307.369 0.953 50 0 DCAAHN O=C(N[C@@H]1CNCC[C@H]1O)c1c[nH]nc1-c1cccc(F)c1 ZINC000091551436 193071995 /nfs/dbraw/zinc/07/19/95/193071995.db2.gz XLZXULSCESBCIZ-CHWSQXEVSA-N 0 3 304.325 0.668 50 0 DCAAHN CN1CCCN(C[C@@H]2CN(c3nncs3)C[C@@H]2CO)CC1 ZINC000091616488 193079571 /nfs/dbraw/zinc/07/95/71/193079571.db2.gz CBULRKFVLJOHPA-CHWSQXEVSA-N 0 3 311.455 0.220 50 0 DCAAHN O=C(CC1CCCC1)N[C@H]1CN(C(CO)CO)C[C@@H]1C1CC1 ZINC000091645459 193085205 /nfs/dbraw/zinc/08/52/05/193085205.db2.gz VXCYWOGURKATQB-CVEARBPZSA-N 0 3 310.438 0.747 50 0 DCAAHN CCC[C@H]1CN(CCCO)C[C@@H]1NC(=O)Cn1cc(C)cn1 ZINC000091849070 193117221 /nfs/dbraw/zinc/11/72/21/193117221.db2.gz OBPSRIDGQGFQSD-GJZGRUSLSA-N 0 3 308.426 0.791 50 0 DCAAHN CC(C)(C)CN1CCN(Cc2cnc(N)nc2)C[C@@H]1CCO ZINC000019226645 182108158 /nfs/dbraw/zinc/10/81/58/182108158.db2.gz LXCLPEYZRGLBMM-AWEZNQCLSA-N 0 3 307.442 0.974 50 0 DCAAHN CC(C)CCN1CCN(Cc2cnc(N)nc2)C[C@H]1CCO ZINC000104641805 194021077 /nfs/dbraw/zinc/02/10/77/194021077.db2.gz CWGCIMQIAOHPAW-OAHLLOKOSA-N 0 3 307.442 0.974 50 0 DCAAHN CN(C)C1(CNC(=O)C[C@@H]2CCS(=O)(=O)C2)CCCC1 ZINC000058380060 184110503 /nfs/dbraw/zinc/11/05/03/184110503.db2.gz XIIUCLMFIYBOBQ-LBPRGKRZSA-N 0 3 302.440 0.802 50 0 DCAAHN C[C@@H]1CCCN(C(=O)CCNCCN(C)S(C)(=O)=O)C1 ZINC000065488478 184353333 /nfs/dbraw/zinc/35/33/33/184353333.db2.gz TWARHXJCVNWCIM-GFCCVEGCSA-N 0 3 305.444 0.116 50 0 DCAAHN CNC(=O)COc1ccccc1CNC[C@H]1CN(C)CCO1 ZINC000065615080 184374279 /nfs/dbraw/zinc/37/42/79/184374279.db2.gz XVRRQEGSWSERDF-AWEZNQCLSA-N 0 3 307.394 0.232 50 0 DCAAHN CCc1[nH]nc2c1CN(C(=O)[C@H](C)N1CCN(C)CC1)CC2 ZINC000426689896 257244698 /nfs/dbraw/zinc/24/46/98/257244698.db2.gz QJRKMGCERCLAIQ-LBPRGKRZSA-N 0 3 305.426 0.493 50 0 DCAAHN CN1CC[C@@H](NC(=O)NCC(N)=O)[C@@H](Cc2ccccc2)C1 ZINC000426589807 257245956 /nfs/dbraw/zinc/24/59/56/257245956.db2.gz QYKGNMFFZHMEDX-UONOGXRCSA-N 0 3 304.394 0.334 50 0 DCAAHN O=C(NCCCN1CCC(O)CC1)c1cccn2cnnc12 ZINC000426535164 257247829 /nfs/dbraw/zinc/24/78/29/257247829.db2.gz MLVAIEBPYMOZNX-UHFFFAOYSA-N 0 3 303.366 0.306 50 0 DCAAHN COCCN1CC[C@@H](CNC(=O)N2CCc3[nH]nc(C)c3C2)C1 ZINC000426383323 257252520 /nfs/dbraw/zinc/25/25/20/257252520.db2.gz PZISPXWSUULCGO-ZDUSSCGKSA-N 0 3 321.425 0.754 50 0 DCAAHN O=S1(=O)C[C@H](O)[C@@H](NC2CCN(Cc3ccccc3)CC2)C1 ZINC000013732922 395688892 /nfs/dbraw/zinc/68/88/92/395688892.db2.gz ADFGMMYADXUAPZ-HOTGVXAUSA-N 0 3 324.446 0.399 50 0 DCAAHN Cn1nc(-c2ccccc2)cc1C(=O)N1CCNC[C@H](O)C1 ZINC000097546579 395758746 /nfs/dbraw/zinc/75/87/46/395758746.db2.gz GYGAMXOUSJQFHO-ZDUSSCGKSA-N 0 3 300.362 0.493 50 0 DCAAHN O=C(NC1CC[NH+](C2CCOCC2)CC1)c1cnc[n-]c1=O ZINC000223730860 395856286 /nfs/dbraw/zinc/85/62/86/395856286.db2.gz CLOLNEWZFHLVQJ-UHFFFAOYSA-N 0 3 306.366 0.143 50 0 DCAAHN CN(C)C[C@H]1CN(C[C@@H](O)COc2ccc(F)cc2)CCO1 ZINC000229517573 395874444 /nfs/dbraw/zinc/87/44/44/395874444.db2.gz FXWJXDPHXCUOQR-ZBFHGGJFSA-N 0 3 312.385 0.828 50 0 DCAAHN CN1CCCN(C(=O)N[C@H]2CCCN(c3ncccn3)C2)CC1 ZINC000065440479 395993521 /nfs/dbraw/zinc/99/35/21/395993521.db2.gz IBNUTMCYOMSABI-AWEZNQCLSA-N 0 3 318.425 0.793 50 0 DCAAHN COC[C@@H]1CN(Cc2cccc(OC)n2)C[C@H]1C(=O)N(C)C ZINC000253412425 396026992 /nfs/dbraw/zinc/02/69/92/396026992.db2.gz QYZJDUHQPPUYJH-GXTWGEPZSA-N 0 3 307.394 0.873 50 0 DCAAHN CC(C)CN1CCCN(C(=O)CSc2nc(N)n[nH]2)CC1 ZINC000067642985 396029885 /nfs/dbraw/zinc/02/98/85/396029885.db2.gz CIBQDPFEITWBAP-UHFFFAOYSA-N 0 3 312.443 0.669 50 0 DCAAHN CN(CCNC(=O)[C@@H](N)CC1CCCCC1)S(C)(=O)=O ZINC000067966227 396040799 /nfs/dbraw/zinc/04/07/99/396040799.db2.gz OEVQUQPMVULNMP-LBPRGKRZSA-N 0 3 305.444 0.292 50 0 DCAAHN Cc1cc(NC(=O)CN[C@@H]2CCCN(c3cccnn3)C2)on1 ZINC000069738762 396088882 /nfs/dbraw/zinc/08/88/82/396088882.db2.gz FSPLXQBXCHVJMY-GFCCVEGCSA-N 0 3 316.365 0.970 50 0 DCAAHN CN(C)S(=O)(=O)CCCN1CCC[C@@H]1Cn1cccn1 ZINC000069930059 396095516 /nfs/dbraw/zinc/09/55/16/396095516.db2.gz LCBWPUKLROQWCH-CYBMUJFWSA-N 0 3 300.428 0.629 50 0 DCAAHN Cn1cc(C[C@@H]2CC(=O)N(CCN3CCCCC3)C2=O)cn1 ZINC000170614881 396095842 /nfs/dbraw/zinc/09/58/42/396095842.db2.gz WYBUUIKMEWTPTQ-CQSZACIVSA-N 0 3 304.394 0.824 50 0 DCAAHN CCN(CC(=O)NC1CCN(c2nccn2C)CC1)C1CC1 ZINC000170617789 396096236 /nfs/dbraw/zinc/09/62/36/396096236.db2.gz HEAFJUIIFJJSRQ-UHFFFAOYSA-N 0 3 305.426 0.989 50 0 DCAAHN CCc1nc(C)c([C@H]2CN(C)C[C@@H]2C(=O)N2CCC(O)CC2)[nH]1 ZINC000071440085 396114449 /nfs/dbraw/zinc/11/44/49/396114449.db2.gz QSXSFXHVPABLCQ-KBPBESRZSA-N 0 3 320.437 0.909 50 0 DCAAHN COCCN1CC[C@H](CNC(=O)c2ccc(N(C)C)nc2)C1 ZINC000071841837 396118442 /nfs/dbraw/zinc/11/84/42/396118442.db2.gz MBHRDFKLRPNZCA-CYBMUJFWSA-N 0 3 306.410 0.846 50 0 DCAAHN C[C@@H](NCCn1cccn1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000072267810 396128078 /nfs/dbraw/zinc/12/80/78/396128078.db2.gz CMUMACVTGDEJGY-GFCCVEGCSA-N 0 3 316.361 0.906 50 0 DCAAHN Cc1nc2n(n1)C[C@@H](NCC(=O)N(C)Cc1ccco1)CC2 ZINC000072268029 396128386 /nfs/dbraw/zinc/12/83/86/396128386.db2.gz KECRCEWAGRGHBJ-LBPRGKRZSA-N 0 3 303.366 0.743 50 0 DCAAHN CCn1ccnc1CN1CCN(c2cc(C)nc(N)n2)CC1 ZINC000069420638 396078281 /nfs/dbraw/zinc/07/82/81/396078281.db2.gz LUDSGCGOKGWFBA-UHFFFAOYSA-N 0 3 301.398 0.906 50 0 DCAAHN COCCN(C)CCNC(=O)Cn1cnc2ccccc2c1=O ZINC000069594554 396084493 /nfs/dbraw/zinc/08/44/93/396084493.db2.gz NKDZEGDQZYKXLT-UHFFFAOYSA-N 0 3 318.377 0.091 50 0 DCAAHN CC(=O)N1CCN([C@H]2CN(CC(=O)N3CCCC3)C[C@H]2C)CC1 ZINC000076055634 396194725 /nfs/dbraw/zinc/19/47/25/396194725.db2.gz BFMDOGMBRFWSQA-ZBFHGGJFSA-N 0 3 322.453 0.093 50 0 DCAAHN C[C@H](CN1CCC(N2CCO[C@@H](C)C2)CC1)C(=O)OCCO ZINC000078995955 396259336 /nfs/dbraw/zinc/25/93/36/396259336.db2.gz VUJICXWPYPGXSV-KGLIPLIRSA-N 0 3 314.426 0.343 50 0 DCAAHN O[C@]1(CNCc2csc(N3CCCC3)n2)CNCCOC1 ZINC000077427814 396221984 /nfs/dbraw/zinc/22/19/84/396221984.db2.gz FBZSNGXIAHUGAY-AWEZNQCLSA-N 0 3 312.439 0.184 50 0 DCAAHN O=C(NC[C@@H](O)CN1CCc2ccccc2C1)[C@H]1CCCOC1 ZINC000269555388 396424292 /nfs/dbraw/zinc/42/42/92/396424292.db2.gz PGHUQIGPWGTRDU-DLBZAZTESA-N 0 3 318.417 0.948 50 0 DCAAHN COc1cccc2c(=O)n(C[C@H](O)CN3CCCC3)cnc12 ZINC000584890975 396634123 /nfs/dbraw/zinc/63/41/23/396634123.db2.gz DHXPTOLFYHJINW-GFCCVEGCSA-N 0 3 303.362 0.862 50 0 DCAAHN CN1CCCN(CC(=O)N[C@@H]2CC(=O)Nc3ccccc32)CC1 ZINC000584902379 396637404 /nfs/dbraw/zinc/63/74/04/396637404.db2.gz IZMZYVAEAOLJCM-OAHLLOKOSA-N 0 3 316.405 0.824 50 0 DCAAHN CC(C)N1CCO[C@@H](CN2CCN(CCn3ccnc3)CC2)C1 ZINC000131165017 196145510 /nfs/dbraw/zinc/14/55/10/196145510.db2.gz KYXWOZPLGSZITL-KRWDZBQOSA-N 0 3 321.469 0.610 50 0 DCAAHN C[C@H](C1CC1)N(C)CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21 ZINC000040490107 415197385 /nfs/dbraw/zinc/19/73/85/415197385.db2.gz NIUZIWCOHFOZQB-IAQYHMDHSA-N 0 3 317.389 0.996 50 0 DCAAHN C[C@@H]1CN(C2CCN(C(=O)CCn3cnnc3)CC2)C[C@H](C)O1 ZINC000072408775 415416011 /nfs/dbraw/zinc/41/60/11/415416011.db2.gz XVSQDDAEMONNRG-OKILXGFUSA-N 0 3 321.425 0.768 50 0 DCAAHN Cn1nc([C@H]2CCCN(C(=O)CN)C2)n(-c2ccccc2)c1=O ZINC000067560260 415380115 /nfs/dbraw/zinc/38/01/15/415380115.db2.gz PROGIKFPAJXCPJ-LBPRGKRZSA-N 0 3 315.377 0.236 50 0 DCAAHN C[C@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@H]1N(C)C ZINC000084714324 415500102 /nfs/dbraw/zinc/50/01/02/415500102.db2.gz DJMWXHPNQTWQNM-SWLSCSKDSA-N 0 3 314.389 0.805 50 0 DCAAHN CN(C)CCNC(=O)CN1CCn2c3ccccc3nc2C1 ZINC000075567751 415447738 /nfs/dbraw/zinc/44/77/38/415447738.db2.gz KBKMUCCIGINMKP-UHFFFAOYSA-N 0 3 301.394 0.530 50 0 DCAAHN CNC(=O)[C@@H]1CCC[C@@H]1NC(=O)C(C)S(=O)(=O)C(C)C ZINC000108150082 415676857 /nfs/dbraw/zinc/67/68/57/415676857.db2.gz NQUWEUSGSNDKKI-AXFHLTTASA-N 0 3 304.412 0.229 50 0 DCAAHN CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)Cn1nc2ccccc2n1 ZINC000299772199 416066325 /nfs/dbraw/zinc/06/63/25/416066325.db2.gz RXKRSDUIBLUFKI-GJZGRUSLSA-N 0 3 317.393 0.655 50 0 DCAAHN COCCN1CCC(CNC(=O)c2cccn3cnnc23)CC1 ZINC000299788825 416068935 /nfs/dbraw/zinc/06/89/35/416068935.db2.gz WBBNMSHCAOWBNX-UHFFFAOYSA-N 0 3 317.393 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