smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](CNCc2cnn(-c3ccccc3)n2)C1 ZINC000702816648 884232647 /nfs/dbraw/zinc/23/26/47/884232647.db2.gz FRIRACIVRZTEMS-WMLDXEAASA-N 0 1 373.457 1.585 10 0 FDAEMN C[C@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1NC(=O)c1cn(CC(=O)[O-])nn1 ZINC000716191496 955128705 /nfs/dbraw/zinc/12/87/05/955128705.db2.gz KQFKNLPJIYKEKZ-DZGCQCFKSA-N 0 1 357.414 1.003 10 0 FDAEMN C[C@]1(NS(=O)(=O)c2n[nH]cc2C(=O)[O-])CC[N@@H+](Cc2ccccc2)C1 ZINC000406103584 973917351 /nfs/dbraw/zinc/91/73/51/973917351.db2.gz DCYPLKXCFAQODO-INIZCTEOSA-N 0 1 364.427 1.051 10 0 FDAEMN CO[C@@]1(C(=O)[O-])CCN(C(=O)NC[C@H]2CCC[N@H+]2Cc2ccccc2)C1 ZINC000704139934 977218295 /nfs/dbraw/zinc/21/82/95/977218295.db2.gz NABSISPSRUDZOF-APWZRJJASA-N 0 1 361.442 1.536 10 0 FDAEMN CC1(C)C[N@@H+](Cc2ccccc2)CC[C@H]1NC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706500951 977345477 /nfs/dbraw/zinc/34/54/77/977345477.db2.gz DGWQHVQTOZFDQE-OAHLLOKOSA-N 0 1 361.442 1.128 10 0 FDAEMN CN(C[C@@]1(O)CC[N@@H+](Cc2ccccc2)C1)C(=O)N[C@H]1CC=C(C(=O)[O-])C1 ZINC000711761461 977573563 /nfs/dbraw/zinc/57/35/63/977573563.db2.gz BNQFRIAPWHVZGW-PXNSSMCTSA-N 0 1 373.453 1.438 10 0 FDAEMN O=C([O-])[C@@H]1CC[C@H](S(=O)(=O)N[C@@H]2CCC[N@H+](Cc3ccccc3)C2)C1 ZINC000712827820 977605460 /nfs/dbraw/zinc/60/54/60/977605460.db2.gz ZEGDJKIPDXVBBQ-ZACQAIPSSA-N 0 1 366.483 1.824 10 0 FDAEMN O=C([O-])[C@@H]1CC[C@H](S(=O)(=O)N[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)C1 ZINC000712827820 977605463 /nfs/dbraw/zinc/60/54/63/977605463.db2.gz ZEGDJKIPDXVBBQ-ZACQAIPSSA-N 0 1 366.483 1.824 10 0 FDAEMN Cn1nc(C(=O)[O-])cc1NC(=O)N[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000725223163 978268219 /nfs/dbraw/zinc/26/82/19/978268219.db2.gz CIASLSSFSWIFEZ-AWEZNQCLSA-N 0 1 357.414 1.904 10 0 FDAEMN Cc1ncsc1C[N@H+](C)C[C@H]1CCN(C(=O)NCc2cnn(C)c2)C1 ZINC000190700294 178017029 /nfs/dbraw/zinc/01/70/29/178017029.db2.gz INBQVFDLWRZXNF-CQSZACIVSA-N 0 1 362.503 1.849 10 0 FDAEMN CC[C@@H](C(=O)OC(C)(C)C)N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 ZINC000192002202 178081998 /nfs/dbraw/zinc/08/19/98/178081998.db2.gz OGGTZLUTOPMUKE-ROUUACIJSA-N 0 1 369.550 1.834 10 0 FDAEMN Cc1noc2ncnc(N3CCN(C[C@H]4CN(C(C)C)CCO4)CC3)c12 ZINC000192451335 178114937 /nfs/dbraw/zinc/11/49/37/178114937.db2.gz CLWIKDBFUYMHBH-HNNXBMFYSA-N 0 1 360.462 1.157 10 0 FDAEMN CC(C)N1CCO[C@H](CN2CCN(C(=O)c3ccnc(F)c3F)CC2)C1 ZINC000193561046 178169058 /nfs/dbraw/zinc/16/90/58/178169058.db2.gz OHHVAEZOZUACKV-CQSZACIVSA-N 0 1 368.428 1.227 10 0 FDAEMN CC(C)N1CCO[C@@H](CN2CCN(C(=O)[C@H](C)c3cccnc3)CC2)C1 ZINC000245461262 178360746 /nfs/dbraw/zinc/36/07/46/178360746.db2.gz MUYHKVXJDGWQQH-MJGOQNOKSA-N 0 1 360.502 1.439 10 0 FDAEMN CN1CC[C@H](CNC(=O)[C@@H]2CNC(=O)C2)[C@H]1c1ccc(Cl)c(F)c1 ZINC000245754412 178379582 /nfs/dbraw/zinc/37/95/82/178379582.db2.gz YDCNHLLDILRFHH-BFQNTYOBSA-N 0 1 353.825 1.724 10 0 FDAEMN CCOCCN1CCN(C(=O)N[C@H]2CCCn3ncnc32)C[C@@H]1CC ZINC000245858697 178384527 /nfs/dbraw/zinc/38/45/27/178384527.db2.gz BEPRVTOKBIVNQK-GJZGRUSLSA-N 0 1 350.467 1.255 10 0 FDAEMN CNc1cc(N2CCC[C@@H]2CN[C@@H](C(N)=O)c2ccc(F)cc2)ncn1 ZINC000245910627 178387412 /nfs/dbraw/zinc/38/74/12/178387412.db2.gz JBSWECWMOCNJQE-RHSMWYFYSA-N 0 1 358.421 1.442 10 0 FDAEMN CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN3CCC[C@H]3C2)c1 ZINC000245935397 178390167 /nfs/dbraw/zinc/39/01/67/178390167.db2.gz KRFDJJQXYPJECJ-ZDUSSCGKSA-N 0 1 371.890 1.511 10 0 FDAEMN Cc1nc(-c2cccc(NC(=O)N3CCN(C[C@H](C)O)[C@@H](C)C3)c2)n[nH]1 ZINC000246034454 178396978 /nfs/dbraw/zinc/39/69/78/178396978.db2.gz MPGZFCRBFKUMBA-STQMWFEESA-N 0 1 358.446 1.699 10 0 FDAEMN CC[C@@H]1CN(C(=O)Nc2ccc(-n3ccnn3)cc2)CCN1C[C@H](C)O ZINC000246149000 178403479 /nfs/dbraw/zinc/40/34/79/178403479.db2.gz ZCWPBXVXSVQCNI-GOEBONIOSA-N 0 1 358.446 1.576 10 0 FDAEMN COC[C@H](N)C(=O)N[C@@H](CC(=O)OC)c1cccc(Br)c1 ZINC000262266670 178706856 /nfs/dbraw/zinc/70/68/56/178706856.db2.gz JXLVCNJSEIWHGK-RYUDHWBXSA-N 0 1 359.220 1.143 10 0 FDAEMN Cc1cccc(-n2cc(C(=O)N3CCC[C@H]([N@@H+](C)CC(=O)[O-])CC3)nn2)c1 ZINC000262866647 178817089 /nfs/dbraw/zinc/81/70/89/178817089.db2.gz CFBISJVHNWZYKS-HNNXBMFYSA-N 0 1 371.441 1.587 10 0 FDAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)NC[C@H]2CCOc3ccccc32)C1 ZINC000263303319 178893960 /nfs/dbraw/zinc/89/39/60/178893960.db2.gz XGHHSCSJZWSPJP-WLYUNCDWSA-N 0 1 361.442 1.789 10 0 FDAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)NC[C@@]2(C)CCO[C@H]2C2CC2)C1 ZINC000263358140 178901784 /nfs/dbraw/zinc/90/17/84/178901784.db2.gz JOAHKCDXAYQCEM-TXVKYFBMSA-N 0 1 353.463 1.428 10 0 FDAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)NC[C@@H](Cc2ccccc2)OC)C1 ZINC000263372600 178903883 /nfs/dbraw/zinc/90/38/83/178903883.db2.gz NMDKGRFCKIXLDF-OFLPRAFFSA-N 0 1 363.458 1.481 10 0 FDAEMN Cc1cccc(C(=O)N(CCC(=O)N2CCNCC2)C[C@H]2CCCO2)c1 ZINC000021534829 204753693 /nfs/dbraw/zinc/75/36/93/204753693.db2.gz LUOVABLCLMECBN-GOSISDBHSA-N 0 1 359.470 1.438 10 0 FDAEMN CCNC(=O)c1cnn2c1n(C)c1c(c2=O)CN(Cc2ccccc2)CC1 ZINC000064836115 205306043 /nfs/dbraw/zinc/30/60/43/205306043.db2.gz PKAUBPXZCFKHOJ-UHFFFAOYSA-N 0 1 365.437 1.341 10 0 FDAEMN CN(C)c1nc2c(c(N(C)Cc3cc(-c4ccncc4)no3)n1)CCNC2 ZINC000067802861 205392744 /nfs/dbraw/zinc/39/27/44/205392744.db2.gz VAJYIRREYCCEDN-UHFFFAOYSA-N 0 1 365.441 1.875 10 0 FDAEMN Cc1ncsc1CCN1CCN(c2nc(C)nc3c2cnn3C)CC1 ZINC000172535845 258278151 /nfs/dbraw/zinc/27/81/51/258278151.db2.gz FFZZYJYIUDETKA-UHFFFAOYSA-N 0 1 357.487 1.801 10 0 FDAEMN C[C@H](C(=O)N1CCN(Cc2ccon2)CC1)N1CCc2ccccc2C1 ZINC000172805131 258285871 /nfs/dbraw/zinc/28/58/71/258285871.db2.gz RFDMGCDEGNXZFN-MRXNPFEDSA-N 0 1 354.454 1.766 10 0 FDAEMN CCN1CCN(c2ncnc(Nc3ccc(NC(C)=O)cc3)c2N)CC1 ZINC000040726786 136120353 /nfs/dbraw/zinc/12/03/53/136120353.db2.gz IUTWUPUOEHYKSN-UHFFFAOYSA-N 0 1 355.446 1.903 10 0 FDAEMN Cc1nc(N2CC[NH+](C)CC2)ncc1-c1cc(=O)n(-c2ccccn2)[n-]1 ZINC000072465323 136148888 /nfs/dbraw/zinc/14/88/88/136148888.db2.gz AEJNZQLTNJSXPX-UHFFFAOYSA-N 0 1 351.414 1.078 10 0 FDAEMN CC[C@@H](O)CN1CCN(CC(=O)N(C)c2nc3ccccc3s2)CC1 ZINC000173453218 258299558 /nfs/dbraw/zinc/29/95/58/258299558.db2.gz VADGSQKMGZCQMT-CQSZACIVSA-N 0 1 362.499 1.648 10 0 FDAEMN CC[C@@H](O)CN1CCN(CC(=O)Nc2nc3ccc(C)cc3s2)CC1 ZINC000173450271 258299921 /nfs/dbraw/zinc/29/99/21/258299921.db2.gz GYHCLXLYXIBAQH-CQSZACIVSA-N 0 1 362.499 1.932 10 0 FDAEMN CCOc1cc(N2CCN(C)CC2)ccc1NC(=O)C(=O)N[C@H]1C[C@@H]1C ZINC000076281497 172104472 /nfs/dbraw/zinc/10/44/72/172104472.db2.gz SARKVBFDPLOSEW-BBRMVZONSA-N 0 1 360.458 1.300 10 0 FDAEMN Cc1nc2n(n1)CCC[C@H]2NC(=O)NCCN(C)Cc1ccc(F)cc1 ZINC000083736824 172206966 /nfs/dbraw/zinc/20/69/66/172206966.db2.gz BQLBJWHZOQBJCJ-MRXNPFEDSA-N 0 1 360.437 1.992 10 0 FDAEMN CCc1nc([C@H]2CN(C(=O)N[C@H](C)Cc3ccc(O)cc3)CCO2)n[nH]1 ZINC000137273466 173369490 /nfs/dbraw/zinc/36/94/90/173369490.db2.gz YFIJTNAHWMEESN-IUODEOHRSA-N 0 1 359.430 1.787 10 0 FDAEMN CCc1nc([C@@H]2CN(C(=O)NC[C@@H](C)Oc3ccccc3)CCO2)n[nH]1 ZINC000140544877 173375104 /nfs/dbraw/zinc/37/51/04/173375104.db2.gz XNUMFFGDBZJFIF-HIFRSBDPSA-N 0 1 359.430 1.918 10 0 FDAEMN Cc1nc([C@@H]2CN(C(=O)N[C@@H](C)COc3cccc(C)c3)CCO2)n[nH]1 ZINC000175437967 174006520 /nfs/dbraw/zinc/00/65/20/174006520.db2.gz PHLZUFOVJKCATG-BBRMVZONSA-N 0 1 359.430 1.972 10 0 FDAEMN Cc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc2c(c1)[nH]c(=S)n(C)c2=O ZINC000176291909 174063065 /nfs/dbraw/zinc/06/30/65/174063065.db2.gz IATWULZTXVYPQV-GFCCVEGCSA-N 0 1 370.438 1.387 10 0 FDAEMN Cc1nc([C@H]2CN(C(=O)Nc3ccc(-n4nccn4)cc3)CCO2)n[nH]1 ZINC000177021164 174101173 /nfs/dbraw/zinc/10/11/73/174101173.db2.gz ZTCLYFOEOQHDLB-CQSZACIVSA-N 0 1 354.374 1.299 10 0 FDAEMN CCN(Cc1cccc(F)c1)C(=O)CN1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000177219301 174115041 /nfs/dbraw/zinc/11/50/41/174115041.db2.gz JBLZPQWEKZWWNM-QFBILLFUSA-N 0 1 363.477 1.827 10 0 FDAEMN CC(C)N(C)C(=O)C1CCN(C(=O)CN2CCN3CCCC[C@@H]3C2)CC1 ZINC000177772886 174155800 /nfs/dbraw/zinc/15/58/00/174155800.db2.gz OSXUWHJAZJKKII-GOSISDBHSA-N 0 1 364.534 1.262 10 0 FDAEMN O=C1c2ccccc2C(=O)N1C[C@@H](O)CN1CCc2ccccc2[C@H]1CO ZINC000177830610 174160104 /nfs/dbraw/zinc/16/01/04/174160104.db2.gz GMSZCBHAXNNIMS-HNAYVOBHSA-N 0 1 366.417 1.235 10 0 FDAEMN Cc1nc([C@H]2CN(C(=O)c3c(C)nn4c3nc(C)cc4C)CCO2)n[nH]1 ZINC000173520140 258301554 /nfs/dbraw/zinc/30/15/54/258301554.db2.gz XFXHRVNPFHIVJZ-CYBMUJFWSA-N 0 1 355.402 1.295 10 0 FDAEMN Cc1nc([C@@H]2CN(C(=O)c3cnn(C)c3-n3c(C)ccc3C)CCO2)n[nH]1 ZINC000173520224 258301635 /nfs/dbraw/zinc/30/16/35/258301635.db2.gz LAVGTHCVBCPGMJ-HNNXBMFYSA-N 0 1 369.429 1.468 10 0 FDAEMN Cc1nc([C@H]2CN(C(=O)c3cnn(C)c3-n3c(C)ccc3C)CCO2)n[nH]1 ZINC000173520239 258301828 /nfs/dbraw/zinc/30/18/28/258301828.db2.gz LAVGTHCVBCPGMJ-OAHLLOKOSA-N 0 1 369.429 1.468 10 0 FDAEMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCC[C@H](c2n[nH]c(C3CC3)n2)C1 ZINC000179339728 258349174 /nfs/dbraw/zinc/34/91/74/258349174.db2.gz OYENSFKEPUXFAZ-YPMHNXCESA-N 0 1 357.414 1.800 10 0 FDAEMN CC[C@H](CSC)NC(=O)N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 ZINC000179973478 258360675 /nfs/dbraw/zinc/36/06/75/258360675.db2.gz FIUZIPAYEOAKDE-SJORKVTESA-N 0 1 372.579 1.564 10 0 FDAEMN O=C(CN[C@H](c1cccc(C(F)(F)F)c1)C1CC1)N1CCNC(=O)C1 ZINC000180075884 258361571 /nfs/dbraw/zinc/36/15/71/258361571.db2.gz CHAVLMFGDIEMPF-INIZCTEOSA-N 0 1 355.360 1.705 10 0 FDAEMN COC(=O)CCn1nc(C)c(CN2CCO[C@@H](c3n[nH]c(C)n3)C2)c1C ZINC000180110893 258362400 /nfs/dbraw/zinc/36/24/00/258362400.db2.gz CVFYCDWSIJFTCQ-OAHLLOKOSA-N 0 1 362.434 1.063 10 0 FDAEMN CCc1nc([C@@H]2CN(C(=O)C(=O)Nc3cccc4[nH]ccc43)CCO2)n[nH]1 ZINC000180230288 258364233 /nfs/dbraw/zinc/36/42/33/258364233.db2.gz NJXWNWALMATTBU-AWEZNQCLSA-N 0 1 368.397 1.387 10 0 FDAEMN Cc1nc([C@H]2CN(C(=O)C(=O)Nc3ccc(Cl)cc3C)CCO2)n[nH]1 ZINC000180225932 258364297 /nfs/dbraw/zinc/36/42/97/258364297.db2.gz VQGOJMKKTRQVNR-CYBMUJFWSA-N 0 1 363.805 1.614 10 0 FDAEMN CCc1nc([C@H]2CN(C(=O)C(=O)Nc3cccc(F)c3C)CCO2)n[nH]1 ZINC000180231634 258364334 /nfs/dbraw/zinc/36/43/34/258364334.db2.gz JJGLPHHYKVLLGC-CYBMUJFWSA-N 0 1 361.377 1.353 10 0 FDAEMN CCc1nc([C@H]2CN(C(=O)C(=O)Nc3ccccc3Cl)CCO2)n[nH]1 ZINC000180231722 258364337 /nfs/dbraw/zinc/36/43/37/258364337.db2.gz RXEPAWGPZNUJNQ-GFCCVEGCSA-N 0 1 363.805 1.559 10 0 FDAEMN Cc1nc([C@H]2CN(C(=O)C(=O)Nc3ccc(C)cc3Cl)CCO2)n[nH]1 ZINC000180224955 258364587 /nfs/dbraw/zinc/36/45/87/258364587.db2.gz MSRLTQRLXBFRSJ-CYBMUJFWSA-N 0 1 363.805 1.614 10 0 FDAEMN CCc1nc([C@H]2CN(C(=O)NCc3cc(F)cc(OC)c3)CCO2)n[nH]1 ZINC000180561406 258370539 /nfs/dbraw/zinc/37/05/39/258370539.db2.gz PCQOQVUQCFAJFA-CQSZACIVSA-N 0 1 363.393 1.798 10 0 FDAEMN Cc1nc([C@H]2CN(C(=O)c3cc(-c4c(C)nn(C)c4C)n[nH]3)CCO2)n[nH]1 ZINC000173545381 258302916 /nfs/dbraw/zinc/30/29/16/258302916.db2.gz HPMAQOXYMYWBMS-CQSZACIVSA-N 0 1 370.417 1.067 10 0 FDAEMN CCc1nc([C@H]2CN(C(=O)Cc3c(C)nn(CC(C)C)c3C)CCO2)n[nH]1 ZINC000173557836 258303378 /nfs/dbraw/zinc/30/33/78/258303378.db2.gz DTOIYHOIMAMQMN-MRXNPFEDSA-N 0 1 374.489 1.979 10 0 FDAEMN CCc1nc([C@@H]2CN(C(=O)CCn3c(C)c(C)sc3=O)CCO2)n[nH]1 ZINC000173563778 258303388 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FDAEMN CCc1nc([C@@H]2CN(C(=O)c3ccc(CNC(C)=O)cc3)CCO2)n[nH]1 ZINC000173578950 258304247 /nfs/dbraw/zinc/30/42/47/258304247.db2.gz KDCZIWLDFCWJSW-HNNXBMFYSA-N 0 1 357.414 1.217 10 0 FDAEMN CSc1nc(C(=O)N2CCO[C@H](c3n[nH]c(C)n3)C2)c2ccccn21 ZINC000173601965 258304617 /nfs/dbraw/zinc/30/46/17/258304617.db2.gz HYAHIKGTZJYVTF-LBPRGKRZSA-N 0 1 358.427 1.696 10 0 FDAEMN CCc1nc([C@H]2CN(C(=O)c3[nH]c(C)c(C(C)=O)c3CC)CCO2)n[nH]1 ZINC000173610568 258304904 /nfs/dbraw/zinc/30/49/04/258304904.db2.gz PEMCWVANRQKMEL-CYBMUJFWSA-N 0 1 359.430 1.982 10 0 FDAEMN O=C(Cc1ccn[nH]1)N1CCN(Cc2cnn(-c3ccccc3)c2)CC1 ZINC000173616344 258305561 /nfs/dbraw/zinc/30/55/61/258305561.db2.gz NDEXQVZAHSMRQD-UHFFFAOYSA-N 0 1 350.426 1.482 10 0 FDAEMN Cc1nc([C@H]2CN(Cc3cc(=O)oc4c(C)c(O)ccc34)CCO2)n[nH]1 ZINC000173667302 258306798 /nfs/dbraw/zinc/30/67/98/258306798.db2.gz LIPZJATWEAISOE-OAHLLOKOSA-N 0 1 356.382 1.807 10 0 FDAEMN Cc1nc([C@H]2CN(S(=O)(=O)c3cnc(Cl)c(C)c3)CCO2)n[nH]1 ZINC000173736680 258308857 /nfs/dbraw/zinc/30/88/57/258308857.db2.gz HIUIVLCVCBOHTI-LLVKDONJSA-N 0 1 357.823 1.232 10 0 FDAEMN Cc1nc([C@@H]2CN(S(=O)(=O)c3c(F)cc(F)cc3F)CCO2)n[nH]1 ZINC000173733578 258308908 /nfs/dbraw/zinc/30/89/08/258308908.db2.gz JXDRBAKJYVDGDX-NSHDSACASA-N 0 1 362.333 1.293 10 0 FDAEMN Cc1nc([C@@H]2CN(S(=O)(=O)c3cccc4ncccc43)CCO2)n[nH]1 ZINC000173733976 258309043 /nfs/dbraw/zinc/30/90/43/258309043.db2.gz QWBHVAFKPIDQPA-AWEZNQCLSA-N 0 1 359.411 1.424 10 0 FDAEMN CCc1nc([C@H]2CN(S(=O)(=O)c3ccc(F)cc3C)CCO2)n[nH]1 ZINC000173739934 258309124 /nfs/dbraw/zinc/30/91/24/258309124.db2.gz KAIGTBZCJWQGFJ-GFCCVEGCSA-N 0 1 354.407 1.577 10 0 FDAEMN C[C@H](CNC(=O)N1CC[C@H](N2CCOCC2)C1)N1CCc2ccccc2C1 ZINC000173770137 258309901 /nfs/dbraw/zinc/30/99/01/258309901.db2.gz DHJHKYHTYSZYRS-XLIONFOSSA-N 0 1 372.513 1.549 10 0 FDAEMN CN(C)[C@@H](CNC(=O)N1CC[C@@H](N2CCOCC2)C1)c1cccc(F)c1 ZINC000173785616 258311086 /nfs/dbraw/zinc/31/10/86/258311086.db2.gz TUGAGOZLFYMFCL-MSOLQXFVSA-N 0 1 364.465 1.545 10 0 FDAEMN O=C(CN1CC[C@H](N2CCOCC2)C1)N1CCC(Cc2ccccc2)CC1 ZINC000173935370 258314989 /nfs/dbraw/zinc/31/49/89/258314989.db2.gz BNSHDXYZLFFCLF-NRFANRHFSA-N 0 1 371.525 1.874 10 0 FDAEMN CC[C@@H](O)CN1CCN(C[C@@H](O)COc2cccc3ccccc32)CC1 ZINC000174073391 258318276 /nfs/dbraw/zinc/31/82/76/258318276.db2.gz WMCIETZUFZQFLD-RTBURBONSA-N 0 1 358.482 1.968 10 0 FDAEMN CC[C@H](O)CN1CCN(C[C@H](O)COc2c(C)ccc(C)c2C)CC1 ZINC000174093708 258318611 /nfs/dbraw/zinc/31/86/11/258318611.db2.gz XBVFQUDZSWATBD-OALUTQOASA-N 0 1 350.503 1.740 10 0 FDAEMN CC[C@H](O)CN1CCN([C@H]2CCN(c3ccccc3Cl)C2=O)CC1 ZINC000174090842 258318658 /nfs/dbraw/zinc/31/86/58/258318658.db2.gz ZGTUWALGPPUNKE-YOEHRIQHSA-N 0 1 351.878 1.834 10 0 FDAEMN C[C@@H](O)CN1CCN(C(=O)Cc2cccc(Br)c2)C[C@H]1C ZINC000174315390 258323229 /nfs/dbraw/zinc/32/32/29/258323229.db2.gz DEUASJNFLCEBJR-CHWSQXEVSA-N 0 1 355.276 1.905 10 0 FDAEMN CCc1nc([C@@H]2CN(S(=O)(=O)c3ccccc3CC)CCO2)n[nH]1 ZINC000187228157 258385526 /nfs/dbraw/zinc/38/55/26/258385526.db2.gz GPKSOUNXMZAHTO-ZDUSSCGKSA-N 0 1 350.444 1.692 10 0 FDAEMN COc1cc(OC)c(C[N@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)c(OC)c1 ZINC000245749882 258396788 /nfs/dbraw/zinc/39/67/88/258396788.db2.gz NOODZWCFABVIPS-WMLDXEAASA-N 0 1 350.459 1.865 10 0 FDAEMN COc1cc(OC)c(CN2C[C@H](C)[C@H](N3CCOCC3)C2)c(OC)c1 ZINC000245749882 258396789 /nfs/dbraw/zinc/39/67/89/258396789.db2.gz NOODZWCFABVIPS-WMLDXEAASA-N 0 1 350.459 1.865 10 0 FDAEMN CCN(CC)C(=O)[C@@H]1CCC[C@@H](NCc2nccn2C)CN(C)C(=O)C1 ZINC000096113432 222030934 /nfs/dbraw/zinc/03/09/34/222030934.db2.gz JUXHIMWMFGZWMI-HZPDHXFCSA-N 0 1 363.506 1.395 10 0 biogenic FDAEMN Cc1nc([C@H]2CCCCN2C(=O)c2cnc3c(C)cccn3c2=O)n[nH]1 ZINC000328695844 259053519 /nfs/dbraw/zinc/05/35/19/259053519.db2.gz TYDIZFIZRSRTDA-CQSZACIVSA-N 0 1 352.398 1.797 10 0 FDAEMN Cc1nc([C@H]2CCCCN2C(=O)Cc2nc3nc(C)cc(C)n3n2)n[nH]1 ZINC000328764256 259057591 /nfs/dbraw/zinc/05/75/91/259057591.db2.gz ZXPXIRBNKNESMV-CYBMUJFWSA-N 0 1 354.418 1.464 10 0 FDAEMN Cc1nc(-c2ccccn2)sc1C(=O)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000328927994 259066524 /nfs/dbraw/zinc/06/65/24/259066524.db2.gz XMOFXKJARVGPQK-GFCCVEGCSA-N 0 1 356.411 1.845 10 0 FDAEMN C[C@@H](CC(=O)N1CCC(CN2CCOCC2)CC1)N1CCCCC1=O ZINC000329924830 259117791 /nfs/dbraw/zinc/11/77/91/259117791.db2.gz JHPUEXJJNOMEHN-INIZCTEOSA-N 0 1 351.491 1.348 10 0 FDAEMN O=C(c1cccc(C(=O)N2CCN(C[C@H]3CCOC3)CC2)n1)N1CCCC1 ZINC000330181937 259131649 /nfs/dbraw/zinc/13/16/49/259131649.db2.gz OQJRWCSYVAXWML-MRXNPFEDSA-N 0 1 372.469 1.112 10 0 FDAEMN Cn1c(=O)cc(C(=O)N2CCN(C[C@@H]3CCOC3)CC2)c2ccccc21 ZINC000330191119 259132279 /nfs/dbraw/zinc/13/22/79/259132279.db2.gz MVJJKGCKJGQUPH-HNNXBMFYSA-N 0 1 355.438 1.333 10 0 FDAEMN C[C@@H]1CN(C2CCN(C(=O)[C@@H]3CCO[C@H]3c3ccnn3C)CC2)CCO1 ZINC000330212475 259133806 /nfs/dbraw/zinc/13/38/06/259133806.db2.gz KGEGNSVQAXLRBI-QGPMSJSTSA-N 0 1 362.474 1.209 10 0 FDAEMN CCn1cc(-c2[nH]ncc2C(=O)N2CCC[C@](O)(C(F)(F)F)C2)cn1 ZINC000330239777 259135163 /nfs/dbraw/zinc/13/51/63/259135163.db2.gz VRPXDIACHJWFLS-CQSZACIVSA-N 0 1 357.336 1.823 10 0 FDAEMN O=C(c1ccncc1)N1CCC[C@@H](C(=O)N2CCC[C@@H](c3nc[nH]n3)C2)C1 ZINC000333455688 259350162 /nfs/dbraw/zinc/35/01/62/259350162.db2.gz MTLUAEZWPWLRJE-HZPDHXFCSA-N 0 1 368.441 1.458 10 0 FDAEMN COC(=O)C(C(=O)OC)C1=Nc2ccccc2C(c2cccnc2)=NC1 ZINC000045796013 522158501 /nfs/dbraw/zinc/15/85/01/522158501.db2.gz DFGBJUOZZQKHHJ-UHFFFAOYSA-N 0 1 351.362 1.945 10 0 FDAEMN CCCS(=O)(=O)N1CCC[C@H]1C(=O)N1CCN(C2CCCC2)CC1 ZINC000046043923 522213246 /nfs/dbraw/zinc/21/32/46/522213246.db2.gz UXOXDLQLJYHCCT-INIZCTEOSA-N 0 1 357.520 1.277 10 0 FDAEMN O=C(Nc1ccc(-n2cccn2)c(F)c1)C(=O)N1CCCN(C2CC2)CC1 ZINC000064304756 522695904 /nfs/dbraw/zinc/69/59/04/522695904.db2.gz XQQDKQMUFLNSJF-UHFFFAOYSA-N 0 1 371.416 1.647 10 0 FDAEMN O=C(N[C@@H]1CCS(=O)(=O)c2ccccc21)N1CC[C@H](N2CCCC2)C1 ZINC000066177425 522972034 /nfs/dbraw/zinc/97/20/34/522972034.db2.gz WGOOIFUCJMGPRG-GOEBONIOSA-N 0 1 363.483 1.785 10 0 FDAEMN Cn1cc([C@@H]2CCN(CC(=O)N3CCN(Cc4cccs4)CC3)C2)cn1 ZINC000172058086 524103735 /nfs/dbraw/zinc/10/37/35/524103735.db2.gz KOOJZIDEPMKJPQ-MRXNPFEDSA-N 0 1 373.526 1.615 10 0 FDAEMN CCOCCN1CCN(C(=O)CN2CCCCCCC2=O)C[C@H]1CC ZINC000172300067 524192769 /nfs/dbraw/zinc/19/27/69/524192769.db2.gz YLEFZTHTUPAVNU-QGZVFWFLSA-N 0 1 353.507 1.738 10 0 FDAEMN CCOCCN1CCN(C(=O)CN2CCCCCCC2=O)C[C@@H]1CC ZINC000172300071 524193121 /nfs/dbraw/zinc/19/31/21/524193121.db2.gz YLEFZTHTUPAVNU-KRWDZBQOSA-N 0 1 353.507 1.738 10 0 FDAEMN Cc1cc(C)n(C[C@@H]2CN(C(=O)[C@@H](Cc3ccccc3)N(C)C)CCO2)n1 ZINC000111621922 524313602 /nfs/dbraw/zinc/31/36/02/524313602.db2.gz YAQCRHRTQOJPPB-VQTJNVASSA-N 0 1 370.497 1.900 10 0 FDAEMN CC(C)N1CCO[C@@H](CN2CCN(C(=O)CCC3CCOCC3)CC2)C1 ZINC000173093359 524321252 /nfs/dbraw/zinc/32/12/52/524321252.db2.gz GIHHXFWPTDMMTF-IBGZPJMESA-N 0 1 367.534 1.447 10 0 FDAEMN CCN1CCC[C@@H](NC(=O)C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)C1 ZINC000122201990 524476133 /nfs/dbraw/zinc/47/61/33/524476133.db2.gz JKDNGSHYBGUFSU-OAHLLOKOSA-N 0 1 356.430 1.319 10 0 FDAEMN C[C@@H](NC[C@H]1CN(C)CCO1)C(=O)Nc1ccc(Br)cc1 ZINC000112548663 524503512 /nfs/dbraw/zinc/50/35/12/524503512.db2.gz KKGLNQBQDJJPPE-RISCZKNCSA-N 0 1 356.264 1.696 10 0 FDAEMN CC[C@H](O)CN1CCN(CC(=O)N(C)[C@H]2CCCc3ccccc32)CC1 ZINC000174087618 524514351 /nfs/dbraw/zinc/51/43/51/524514351.db2.gz CBBNEVGZIHUREM-ICSRJNTNSA-N 0 1 359.514 1.911 10 0 FDAEMN O=C(CCn1c(=O)c2ccccc2[nH]c1=S)N[C@@H]1CCc2ncnn2C1 ZINC000112662597 524530246 /nfs/dbraw/zinc/53/02/46/524530246.db2.gz KJZVJZCKPNKXSN-LLVKDONJSA-N 0 1 370.438 1.172 10 0 FDAEMN Cc1nc(CN2CCCN(C(=O)[C@@H](Cc3ccccc3)N(C)C)CC2)no1 ZINC000112911581 524587651 /nfs/dbraw/zinc/58/76/51/524587651.db2.gz DBGZLONJUNFGGT-GOSISDBHSA-N 0 1 371.485 1.585 10 0 FDAEMN CCOc1ncccc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1 ZINC000159244127 524622973 /nfs/dbraw/zinc/62/29/73/524622973.db2.gz DMNIXZUZNFIBRN-KRWDZBQOSA-N 0 1 355.438 1.629 10 0 FDAEMN COc1ccc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)c(OC)c1 ZINC000159260317 524628459 /nfs/dbraw/zinc/62/84/59/524628459.db2.gz ZHRRHLGFXILFOG-KRWDZBQOSA-N 0 1 370.449 1.853 10 0 FDAEMN CC[C@@H]1CN(C(=O)c2cncn2-c2ccc(F)cc2)CCN1C[C@@H](C)O ZINC000174591918 524640402 /nfs/dbraw/zinc/64/04/02/524640402.db2.gz OVDZCGPGUBNTEJ-GDBMZVCRSA-N 0 1 360.433 1.929 10 0 FDAEMN CC[C@H](Nc1nnnn1-c1ccccc1)C(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1C ZINC000113223963 524642647 /nfs/dbraw/zinc/64/26/47/524642647.db2.gz DITWVFYGHZIMRH-XIRDDKMYSA-N 0 1 369.473 1.548 10 0 FDAEMN Cn1cc([C@@H]2CCCN2C(=O)CCN2CCN(c3ccccn3)CC2)cn1 ZINC000174612565 524652635 /nfs/dbraw/zinc/65/26/35/524652635.db2.gz UCZIRQAZPBPJCU-SFHVURJKSA-N 0 1 368.485 1.691 10 0 FDAEMN COc1cccc(-c2cc(C(=O)N3CC[C@@H](N4CCOCC4)C3)n[nH]2)c1 ZINC000123137568 524690167 /nfs/dbraw/zinc/69/01/67/524690167.db2.gz ODDYTCMRYBBINV-OAHLLOKOSA-N 0 1 356.426 1.632 10 0 FDAEMN Cn1ccnc1[C@@H](NC(=O)c1cnc(-c2ccccn2)[nH]c1=O)C1CC1 ZINC000091997784 524826157 /nfs/dbraw/zinc/82/61/57/524826157.db2.gz PEMWQMCCRAMANB-AWEZNQCLSA-N 0 1 350.382 1.859 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