smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1cc(Cl)cc(Cl)c1 ZINC000004391837 204137250 /nfs/dbraw/zinc/13/72/50/204137250.db2.gz XHMSALJTEYABEQ-UHFFFAOYSA-N 0 1 368.176 3.573 50 30 FHEAMN Cc1ccc([C@@H]2NC(=O)C(=O)C2C(=O)c2ccc(Br)cc2)cc1 ZINC000005446308 204209065 /nfs/dbraw/zinc/20/90/65/204209065.db2.gz ITKZKPWOBLYASJ-HNNXBMFYSA-N 0 1 372.218 3.623 50 30 FHEAMN COc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2ccccc2Cl)S1 ZINC000005047602 204187996 /nfs/dbraw/zinc/18/79/96/204187996.db2.gz ZUGBDQPBYHKPBD-MBTVCVBTSA-N 0 1 373.865 3.513 50 30 FHEAMN Cc1ccccc1CC1S/C(=N\N=C\c2ccccc2Cl)NC1=O ZINC000005047802 204188371 /nfs/dbraw/zinc/18/83/71/204188371.db2.gz QWABAKKYTBHWBH-YODDIOPGSA-N 0 1 357.866 3.813 50 30 FHEAMN CCN(CC)c1ccc(C=[NH+]Nc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000006078480 204236699 /nfs/dbraw/zinc/23/66/99/204236699.db2.gz JTLPUORDCBYKIZ-FYJGNVAPSA-N 0 1 359.437 3.798 50 30 FHEAMN CC(C)c1nc(C#N)c(NN=Cc2coc3ccc(Cl)cc3c2=O)o1 ZINC000006633926 204256936 /nfs/dbraw/zinc/25/69/36/204256936.db2.gz SSURSAARZQDJMH-IFRROFPPSA-N 0 1 356.769 3.875 50 30 FHEAMN COc1ccc(-c2n[nH]c(NC(=O)c3ccc(C)c(F)c3)n2)cc1OC ZINC000009414719 204366998 /nfs/dbraw/zinc/36/69/98/204366998.db2.gz VIZRWSRELHLUOZ-UHFFFAOYSA-N 0 1 356.357 3.573 50 30 FHEAMN COc1ccccc1/C=N/N=C1/NC(=O)C(Cc2ccc(Cl)cc2)S1 ZINC000018208983 204662455 /nfs/dbraw/zinc/66/24/55/204662455.db2.gz SBCYEOYGZPBVSA-MBTVCVBTSA-N 0 1 373.865 3.513 50 30 FHEAMN Cc1ccc(/C=N/N=C2\SC(C)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000051366809 205182275 /nfs/dbraw/zinc/18/22/75/205182275.db2.gz GWKGJNDKCUCJBS-WNSZDWCQSA-N 0 1 355.438 3.988 50 30 FHEAMN COc1ccc(-c2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1 ZINC000001041073 206145407 /nfs/dbraw/zinc/14/54/07/206145407.db2.gz HIFPGVJMJQKWMC-UHFFFAOYSA-N 0 1 352.781 3.714 50 30 FHEAMN Cc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)n2)cc1 ZINC000005867269 206199591 /nfs/dbraw/zinc/19/95/91/206199591.db2.gz VTYFQSZCJCMRHL-CYBMUJFWSA-N 0 1 363.446 3.771 50 30 FHEAMN Cc1ccc(C(=O)ONC(=N)Cc2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000005073023 263338839 /nfs/dbraw/zinc/33/88/39/263338839.db2.gz DFMWRZLQJXSPPN-UHFFFAOYSA-N 0 1 363.373 3.728 50 30 FHEAMN CCOc1cc(C=Nn2c(=S)[nH]nc2-c2cccc(OC)c2)ccc1O ZINC000001478944 520645159 /nfs/dbraw/zinc/64/51/59/520645159.db2.gz CAQNUVSGLYXLLY-YBFXNURJSA-N 0 1 370.434 3.603 50 30 FHEAMN N#CC(C(=O)c1ccc(N2CCCCC2=O)cc1)c1nc2ccccc2o1 ZINC000041543365 526493338 /nfs/dbraw/zinc/49/33/38/526493338.db2.gz IZVROQJJHDNSTC-INIZCTEOSA-N 0 1 359.385 3.835 50 30 FHEAMN N#C[C@@H](C(=O)c1ccc(N2CCCCC2=O)cc1)c1nc2ccccc2o1 ZINC000041543365 526493342 /nfs/dbraw/zinc/49/33/42/526493342.db2.gz IZVROQJJHDNSTC-INIZCTEOSA-N 0 1 359.385 3.835 50 30 FHEAMN Cc1ccc(CC2S/C(=N/N=C/c3ccccc3Cl)NC2=O)cc1 ZINC000005009642 570617883 /nfs/dbraw/zinc/61/78/83/570617883.db2.gz VXUAKXMYULZQAY-YODDIOPGSA-N 0 1 357.866 3.813 50 30 FHEAMN CCOc1ccc2nc(SCC(=O)Nc3ccccc3C#N)[nH]c2c1 ZINC000005341845 570648448 /nfs/dbraw/zinc/64/84/48/570648448.db2.gz HIBJBBONOQRCGR-UHFFFAOYSA-N 0 1 352.419 3.564 50 30 FHEAMN COc1ccc(N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1 ZINC000012524414 570749158 /nfs/dbraw/zinc/74/91/58/570749158.db2.gz GJMYZTQCUKZMQF-YBFXNURJSA-N 0 1 352.350 3.554 50 30 FHEAMN Cc1cccc(CC2S/C(=N\N=C\c3ccccc3Cl)NC2=O)c1 ZINC000018209381 570876656 /nfs/dbraw/zinc/87/66/56/570876656.db2.gz BQIGIKJXZGEJGY-MBTVCVBTSA-N 0 1 357.866 3.813 50 30 FHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000019138540 570881471 /nfs/dbraw/zinc/88/14/71/570881471.db2.gz DVUPCFMLBPSHSZ-LJQANCHMSA-N 0 1 365.429 3.610 50 30 FHEAMN CCOc1ccc(NC(=O)c2cn[nH]c2N=Cc2ccccc2O)cc1 ZINC000021658601 570932489 /nfs/dbraw/zinc/93/24/89/570932489.db2.gz VXCHZVQUAKJWLK-RGVLZGJSSA-N 0 1 350.378 3.517 50 30 FHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CC(C)C)[C@H]2c2cccc(O)c2)cc1 ZINC000019138352 571179157 /nfs/dbraw/zinc/17/91/57/571179157.db2.gz PMFSLAKDNNNEAA-IBGZPJMESA-N 0 1 365.429 3.935 50 30 FHEAMN Cc1cc(=O)oc2c(C=NN=c3[nH]c4ccccc4s3)c(O)ccc12 ZINC000252589903 571283808 /nfs/dbraw/zinc/28/38/08/571283808.db2.gz AOKFVHMXLRXMRA-UHFFFAOYSA-N 0 1 351.387 3.863 50 30 FHEAMN N#Cc1c(=O)[nH]c(Nc2ccc(Cl)cc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000095921851 571332307 /nfs/dbraw/zinc/33/23/07/571332307.db2.gz QYVXKBJZGCPSQP-UHFFFAOYSA-N 0 1 367.752 3.614 50 30 FHEAMN N#Cc1ccc(NC(=O)CN2CCC(c3c[nH]c4ccccc43)CC2)cc1 ZINC000010139822 204000918 /nfs/dbraw/zinc/00/09/18/204000918.db2.gz PMJJBKMHJYSLMH-UHFFFAOYSA-N 0 1 358.445 3.858 50 30 FHEAMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(N(C)C)cc2)cc1 ZINC000001473627 204009525 /nfs/dbraw/zinc/00/95/25/204009525.db2.gz WYDGWUZTZPVRID-XDHOZWIPSA-N 0 1 353.451 3.564 50 30 FHEAMN CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002313156 204034465 /nfs/dbraw/zinc/03/44/65/204034465.db2.gz RDGOHEARHPQWCX-INIZCTEOSA-N 0 1 365.481 3.534 50 30 FHEAMN COc1cccc(C=Nc2ccccc2-c2n[nH]c(=S)[nH]c2=O)c1OC ZINC000003189786 204080782 /nfs/dbraw/zinc/08/07/82/204080782.db2.gz NJCOWJGIHHCVNX-VXLYETTFSA-N 0 1 368.418 3.675 50 30 FHEAMN COC(=O)[C@H]([C@H](c1c[nH]c2ccccc21)c1ccc(Cl)cc1)[N+](=O)[O-] ZINC000004839300 204168509 /nfs/dbraw/zinc/16/85/09/204168509.db2.gz NXFNMFQEHPUXLW-IRXDYDNUSA-N 0 1 358.781 3.772 50 30 FHEAMN COc1cc(OC)c(C=Nn2c(=S)[nH]nc2-c2ccccc2)c(OC)c1 ZINC000005432742 204208485 /nfs/dbraw/zinc/20/84/85/204208485.db2.gz CLJWGOFDPZICCW-YBFXNURJSA-N 0 1 370.434 3.516 50 30 FHEAMN CCCOc1nc2ccccc2nc1C(C#N)C(=O)Nc1cccc(C)c1 ZINC000005452233 204209041 /nfs/dbraw/zinc/20/90/41/204209041.db2.gz OLFWQCIUBSRCEA-MRXNPFEDSA-N 0 1 360.417 3.973 50 30 FHEAMN CC1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2)C1=O ZINC000004955827 204179284 /nfs/dbraw/zinc/17/92/84/204179284.db2.gz HGWFUJJHSWCXAE-WCFOROSUSA-N 0 1 366.490 3.607 50 30 FHEAMN Cc1ccc2nc(C3=C(N)N(c4ccc(Cl)c(Cl)c4)CC3=O)[nH]c2c1 ZINC000005182852 204195569 /nfs/dbraw/zinc/19/55/69/204195569.db2.gz LVLJUDPJFKRODQ-UHFFFAOYSA-N 0 1 373.243 3.895 50 30 FHEAMN COc1cccc(-c2n[nH]c(=S)n2N=Cc2cccc(OC)c2OC)c1 ZINC000005932614 204230598 /nfs/dbraw/zinc/23/05/98/204230598.db2.gz OFMUCOVQGFBBOZ-YBFXNURJSA-N 0 1 370.434 3.516 50 30 FHEAMN COc1ccc(-c2nc(N(C)Cc3ccccc3F)[nH]c(=O)c2C#N)cc1 ZINC000040122663 205058220 /nfs/dbraw/zinc/05/82/20/205058220.db2.gz YTEZHZZPZXHKKK-UHFFFAOYSA-N 0 1 364.380 3.505 50 30 FHEAMN C[C@H](c1ccco1)N(C)Cc1ccc(C(=O)Nc2ccc(C#N)nc2)cc1 ZINC000065394227 205345133 /nfs/dbraw/zinc/34/51/33/205345133.db2.gz NWBRHRNDAMNFCQ-OAHLLOKOSA-N 0 1 360.417 3.992 50 30 FHEAMN CCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccccc2)C1=O ZINC000004888150 206183971 /nfs/dbraw/zinc/18/39/71/206183971.db2.gz XLKKTKRVTWBFPK-RXSWUABFSA-N 0 1 367.474 3.939 50 30 FHEAMN C=C(C)CN1CCN(c2cc(C)nc3c(-c4ccc(F)cc4)cnn32)CC1 ZINC000021799004 132373969 /nfs/dbraw/zinc/37/39/69/132373969.db2.gz GZXDYGPUAKAJTJ-UHFFFAOYSA-N 0 1 365.456 3.542 50 30 FHEAMN CN(C)c1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000238937456 522160068 /nfs/dbraw/zinc/16/00/68/522160068.db2.gz VNUOLMATLPCKQO-UHFFFAOYSA-N 0 1 356.901 3.558 50 30 FHEAMN COc1ccc(/C(C)=N\N=C2/NC(=O)C(Cc3cccc(C)c3)S2)cc1 ZINC000015659990 523363262 /nfs/dbraw/zinc/36/32/62/523363262.db2.gz SPSBSBSUQXNRJA-GFHXCNCHSA-N 0 1 367.474 3.558 50 30 FHEAMN Clc1ccc(CON=CCc2n[nH]c(-c3cccnc3)n2)c(Cl)c1 ZINC000005945155 526950120 /nfs/dbraw/zinc/95/01/20/526950120.db2.gz OYBNNMDMQQJUAW-IFRROFPPSA-N 0 1 362.220 3.919 50 30 FHEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1cccs1 ZINC000102930593 526955492 /nfs/dbraw/zinc/95/54/92/526955492.db2.gz LRFRHTIQYUDRBV-HVESIFNPSA-N 0 1 365.410 3.963 50 30 FHEAMN Cn1cccc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000244678930 527393089 /nfs/dbraw/zinc/39/30/89/527393089.db2.gz IMLVFERGRRBSCH-UHFFFAOYSA-N 0 1 356.473 3.747 50 30 FHEAMN Cc1ncsc1CC[N@H+](C)[C@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095501465 570462725 /nfs/dbraw/zinc/46/27/25/570462725.db2.gz BBCDSKCWDPHJAT-KRWDZBQOSA-N 0 1 357.479 3.553 50 30 FHEAMN COc1ccccc1/C=N/N=C1/NC(=O)C(Cc2cccc(Cl)c2)S1 ZINC000001220118 570494911 /nfs/dbraw/zinc/49/49/11/570494911.db2.gz FONFWOADZKUQFU-MBTVCVBTSA-N 0 1 373.865 3.513 50 30 FHEAMN COc1ccccc1[C@H]1CN(Cc2ccccc2C#N)[C@H]2[C@@H]1[NH+]1CCC2CC1 ZINC000072137419 570525892 /nfs/dbraw/zinc/52/58/92/570525892.db2.gz XZAPZYKWGUDRDP-GMKZXUHWSA-N 0 1 373.500 3.629 50 30 FHEAMN N#Cc1ccccc1-c1ccc(CN[C@@H]2CC(=O)N(c3ccccc3)C2)o1 ZINC000072164663 570526408 /nfs/dbraw/zinc/52/64/08/570526408.db2.gz WTCCYUZOFKUOIH-QGZVFWFLSA-N 0 1 357.413 3.713 50 30 FHEAMN C[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCC(Cc2cccnc2)CC1 ZINC000329161160 570610237 /nfs/dbraw/zinc/61/02/37/570610237.db2.gz YTYFQGQDZLJDDC-INIZCTEOSA-N 0 1 372.513 3.928 50 30 FHEAMN CC(C)OP(=O)(OC(C)C)/C(C=O)=N\Nc1ccc([N+](=O)[O-])cc1 ZINC000013764542 570789852 /nfs/dbraw/zinc/78/98/52/570789852.db2.gz YJLCBEWPJGDRSK-PEZBUJJGSA-N 0 1 357.303 3.562 50 30 FHEAMN N#CC(C(=O)OCc1ccccc1)c1cc(C(F)(F)F)ccc1[N+](=O)[O-] ZINC000019735918 570901340 /nfs/dbraw/zinc/90/13/40/570901340.db2.gz KXVPEFWSHRPGBO-CQSZACIVSA-N 0 1 364.279 3.964 50 30 FHEAMN O=[N+]([O-])c1ccc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)cc1 ZINC000019773238 570902881 /nfs/dbraw/zinc/90/28/81/570902881.db2.gz JOWUCWUHEYEXPG-XQNSMLJCSA-N 0 1 374.444 3.900 50 30 FHEAMN C=CCOC(=O)c1sc(=NC(=O)c2oc3ccccc3c2C)[nH]c1C ZINC000008738244 571112394 /nfs/dbraw/zinc/11/23/94/571112394.db2.gz DPWSJMIGGKUEEL-UHFFFAOYSA-N 0 1 356.403 3.523 50 30 FHEAMN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2C[C@H](C)C[C@H](C)C2)c1C#N ZINC000009834312 571119670 /nfs/dbraw/zinc/11/96/70/571119670.db2.gz SETORQVIJKPDKP-GASCZTMLSA-N 0 1 368.481 3.534 50 30 FHEAMN C[C@@H](c1ccccc1)N(C)CC(=O)NCCSCc1ccccc1C#N ZINC000016695769 571212621 /nfs/dbraw/zinc/21/26/21/571212621.db2.gz OIKFOAZJRDTISB-KRWDZBQOSA-N 0 1 367.518 3.601 50 30 FHEAMN C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OC(C)=O)c1ccnc2ccc(OC)cc21 ZINC000252427936 571265055 /nfs/dbraw/zinc/26/50/55/571265055.db2.gz LBXIBQQYUBUMMK-FHTPNYMGSA-N 0 1 366.461 3.744 50 30 FHEAMN COc1ccccc1[C@@H](CNc1oc(-c2cccs2)nc1C#N)N(C)C ZINC000027562372 571317664 /nfs/dbraw/zinc/31/76/64/571317664.db2.gz XVWSLNNBOBRFFQ-OAHLLOKOSA-N 0 1 368.462 3.998 50 30 FHEAMN COCC(C)(C)N(CC(=O)N(C)C1(C#N)CCCCC1)Cc1ccccc1 ZINC000095463848 571330322 /nfs/dbraw/zinc/33/03/22/571330322.db2.gz KXTYQFOANFOPGF-UHFFFAOYSA-N 0 1 371.525 3.598 50 30 FHEAMN C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccnc2)O3)C1 ZINC000020517932 571330462 /nfs/dbraw/zinc/33/04/62/571330462.db2.gz SXNUIQMUHDXGEA-SAGYFLTASA-N 0 1 350.418 3.635 50 30 FHEAMN Cc1n[nH]c2c1[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000001386335 204003436 /nfs/dbraw/zinc/00/34/36/204003436.db2.gz BEOOLTINJRWUPV-QGZVFWFLSA-N 0 1 351.406 3.647 50 30 FHEAMN COC(=O)[C@@H]([C@H](c1c[nH]c2ccccc21)c1ccc(Cl)cc1)[N+](=O)[O-] ZINC000004839299 204168154 /nfs/dbraw/zinc/16/81/54/204168154.db2.gz NXFNMFQEHPUXLW-DLBZAZTESA-N 0 1 358.781 3.772 50 30 FHEAMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2F)c(OC)c1 ZINC000005432843 204208847 /nfs/dbraw/zinc/20/88/47/204208847.db2.gz QKVJRDIQXOIEMD-VXLYETTFSA-N 0 1 358.398 3.646 50 30 FHEAMN O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2ccccc2F)cc1 ZINC000006057156 204236708 /nfs/dbraw/zinc/23/67/08/204236708.db2.gz NBBYAKQKVHMFEE-FYJGNVAPSA-N 0 1 355.394 3.772 50 30 FHEAMN Cc1ccc2nc(C3=C(N)N(c4cc(Cl)cc(Cl)c4)CC3=O)[nH]c2c1 ZINC000008844104 204346366 /nfs/dbraw/zinc/34/63/66/204346366.db2.gz AUZNJKNEICPTMZ-UHFFFAOYSA-N 0 1 373.243 3.895 50 30 FHEAMN COc1ccc(-c2nc(NCc3ccccc3Cl)[nH]c(=O)c2C#N)cc1 ZINC000040129959 205058461 /nfs/dbraw/zinc/05/84/61/205058461.db2.gz RNGNYNXYPSFANM-UHFFFAOYSA-N 0 1 366.808 3.995 50 30 FHEAMN Cc1sc(C)c(S(=O)(=O)Nc2cccc(C#N)c2)c1-c1ccno1 ZINC000064845166 205307727 /nfs/dbraw/zinc/30/77/27/205307727.db2.gz YWPQCLTWLGYVTA-UHFFFAOYSA-N 0 1 359.432 3.692 50 30 FHEAMN CCCC1S/C(=N/N=C/c2ccco2)N(Cc2ccc(OC)cc2)C1=O ZINC000005111649 206189211 /nfs/dbraw/zinc/18/92/11/206189211.db2.gz ZDKUQLRWZWWVFK-AVBHYHMMSA-N 0 1 371.462 3.922 50 30 FHEAMN COc1ccc2nc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)[nH]c2c1 ZINC000004252407 206235349 /nfs/dbraw/zinc/23/53/49/206235349.db2.gz AFQNSTQATXAFJY-LLVKDONJSA-N 0 1 352.419 3.562 50 30 FHEAMN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@H](C)C(=O)C[C@H]4C)[C@H]3C[C@@H]12 ZINC000061991161 221137777 /nfs/dbraw/zinc/13/77/77/221137777.db2.gz MIVSQBNBIGTKAZ-YENQFGAYSA-N 0 1 359.510 3.600 50 30 FHEAMN C=C(C)CN1CCN(c2cc(C)nc3c(-c4ccccc4)c(C)nn32)CC1 ZINC000006759844 132371468 /nfs/dbraw/zinc/37/14/68/132371468.db2.gz UVYROFDPDHVYMI-UHFFFAOYSA-N 0 1 361.493 3.711 50 30 FHEAMN C#CCN(Cc1ccc(C)cc1)C(=O)NC[C@@H](c1ccsc1)N(C)C ZINC000064756112 518261185 /nfs/dbraw/zinc/26/11/85/518261185.db2.gz KISWEHNFPQIRMX-IBGZPJMESA-N 0 1 355.507 3.504 50 30 FHEAMN C(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccccn1 ZINC000238900192 518377990 /nfs/dbraw/zinc/37/79/90/518377990.db2.gz HWPVZTDNLUJHLN-UHFFFAOYSA-N 0 1 354.457 3.803 50 30 FHEAMN CC(C)COc1nc2ccccc2nc1C(C#N)C(=O)NCc1ccccc1 ZINC000005451930 519765944 /nfs/dbraw/zinc/76/59/44/519765944.db2.gz KIFIQDXJONLFAS-KRWDZBQOSA-N 0 1 374.444 3.588 50 30 FHEAMN 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CCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000102623354 570834581 /nfs/dbraw/zinc/83/45/81/570834581.db2.gz WOQNFIGANJVPAY-LFVOPCPISA-N 0 1 365.429 3.917 50 30 FHEAMN C=CCN1C(=O)c2n[nH]c(-c3cc(C)ccc3O)c2[C@H]1c1ccc(F)cc1 ZINC000012063456 570888854 /nfs/dbraw/zinc/88/88/54/570888854.db2.gz YDMRYAKJXWYKMS-HXUWFJFHSA-N 0 1 363.392 3.961 50 30 FHEAMN Cn1cccc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000019807911 570903819 /nfs/dbraw/zinc/90/38/19/570903819.db2.gz IMLVFERGRRBSCH-JJIBRWJFSA-N 0 1 356.473 3.747 50 30 FHEAMN C[C@@H]1C[C@H](C)C[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccnc2)O3)C1 ZINC000013815755 571205284 /nfs/dbraw/zinc/20/52/84/571205284.db2.gz CFUSTWQYPPFZOG-YXWLDFQMSA-N 0 1 364.445 3.881 50 30 FHEAMN Cc1n[nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004115417 204121963 /nfs/dbraw/zinc/12/19/63/204121963.db2.gz MJOKNBNGWWCBCZ-INIZCTEOSA-N 0 1 352.394 3.827 50 30 FHEAMN COc1cccc(C=Nn2c(=S)[nH]nc2-c2cccc(C)c2)c1OC ZINC000006055706 204235877 /nfs/dbraw/zinc/23/58/77/204235877.db2.gz UNLNKEPMLPXRFR-YBFXNURJSA-N 0 1 354.435 3.816 50 30 FHEAMN CCOc1ccc2nc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)[nH]c2c1 ZINC000006589785 204255251 /nfs/dbraw/zinc/25/52/51/204255251.db2.gz CENCWRZNHWMTAP-GFCCVEGCSA-N 0 1 366.446 3.953 50 30 FHEAMN COc1ccccc1-c1n[nH]c(NC(=O)C2=NO[C@H](c3ccccc3)C2)n1 ZINC000055248178 205211593 /nfs/dbraw/zinc/21/15/93/205211593.db2.gz HYSDAHIFSBXQTL-INIZCTEOSA-N 0 1 363.377 3.586 50 30 FHEAMN COc1ccc([C@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000058306433 205270319 /nfs/dbraw/zinc/27/03/19/205270319.db2.gz AGZWLIQHGVBXBE-IBGZPJMESA-N 0 1 363.413 3.883 50 30 FHEAMN Cc1n[nH]c2c1[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000004170140 206171232 /nfs/dbraw/zinc/17/12/32/206171232.db2.gz IZWCARISQFIWHX-MRXNPFEDSA-N 0 1 352.394 3.827 50 30 FHEAMN [O-]c1c(Br)cccc1/C=N/C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000004026311 206163659 /nfs/dbraw/zinc/16/36/59/206163659.db2.gz NICFMMXVUWIJMR-LOLXLMDRSA-N 0 1 351.288 3.838 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COC(=O)[C@H]([C@@H](c1c[nH]c2ccccc21)c1ccc(Cl)cc1)[N+](=O)[O-] ZINC000004839302 207053818 /nfs/dbraw/zinc/05/38/18/207053818.db2.gz NXFNMFQEHPUXLW-SJORKVTESA-N 0 1 358.781 3.772 50 30 FHEAMN COc1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(N(C)C)cc2)c1 ZINC000005809986 207118126 /nfs/dbraw/zinc/11/81/26/207118126.db2.gz ZYGIIWBZZTYVHG-XDHOZWIPSA-N 0 1 353.451 3.564 50 30 FHEAMN Cc1ccc2nc(C3=C(N)N(c4ccc(Cl)cc4C)CC3=O)[nH]c2c1 ZINC000007995050 207216215 /nfs/dbraw/zinc/21/62/15/207216215.db2.gz LWJQWMOBJAJMHU-UHFFFAOYSA-N 0 1 352.825 3.550 50 30 FHEAMN N#Cc1c(NC(=O)CCN2CCc3sccc3C2)sc2c1CCCC2 ZINC000010341602 207298877 /nfs/dbraw/zinc/29/88/77/207298877.db2.gz RPSPQHQKDJIPQY-UHFFFAOYSA-N 0 1 371.531 3.947 50 30 FHEAMN COc1cc([N+](=O)[O-])ccc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O ZINC000012462100 207380763 /nfs/dbraw/zinc/38/07/63/207380763.db2.gz LLEFWDPZWLSEBS-RGVLZGJSSA-N 0 1 366.377 3.862 50 30 FHEAMN COc1cc([N+](=O)[O-])cc(C=NNc2ccc(Br)cc2)c1O ZINC000036046210 208141999 /nfs/dbraw/zinc/14/19/99/208141999.db2.gz FCOCMUCTNZBWBH-LZYBPNLTSA-N 0 1 366.171 3.518 50 30 FHEAMN COc1ccc(-c2nc(N(C)Cc3cccc(F)c3)[nH]c(=O)c2C#N)cc1 ZINC000040122661 208232339 /nfs/dbraw/zinc/23/23/39/208232339.db2.gz LVFMMAFDIMVSPR-UHFFFAOYSA-N 0 1 364.380 3.505 50 30 FHEAMN N#Cc1cccc(-c2c(-c3ccccc3)ncn2CCSc2cn[nH]n2)c1 ZINC000067560580 208710190 /nfs/dbraw/zinc/71/01/90/208710190.db2.gz MGCFUDYKQYMAJP-UHFFFAOYSA-N 0 1 372.457 3.999 50 30 FHEAMN Cc1[nH]c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc1Cc1ccccc1 ZINC000009946758 263363092 /nfs/dbraw/zinc/36/30/92/263363092.db2.gz ZFDXFDLCDVTODK-FOIQADDNSA-N 0 1 370.522 3.844 50 30 FHEAMN O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)c1 ZINC000019773228 263376954 /nfs/dbraw/zinc/37/69/54/263376954.db2.gz LRKAQOSFONNHQK-XQNSMLJCSA-N 0 1 374.444 3.900 50 30 FHEAMN CCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000002317811 520215075 /nfs/dbraw/zinc/21/50/75/520215075.db2.gz HYQKBKSJTYTEBM-MRXNPFEDSA-N 0 1 365.481 3.534 50 30 FHEAMN CCOC(=O)COc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000032587163 520800481 /nfs/dbraw/zinc/80/04/81/520800481.db2.gz LJSOKPBELHQGNU-ODLFYWEKSA-N 0 1 355.419 3.684 50 30 FHEAMN CCOC(=O)COc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000032587163 520800487 /nfs/dbraw/zinc/80/04/87/520800487.db2.gz LJSOKPBELHQGNU-ODLFYWEKSA-N 0 1 355.419 3.684 50 30 FHEAMN CCOc1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(O)c(OC)c2)c1 ZINC000001269651 521312476 /nfs/dbraw/zinc/31/24/76/521312476.db2.gz STRPJLLDEDNLMM-YBFXNURJSA-N 0 1 370.434 3.603 50 30 FHEAMN CCOc1cccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)c1O ZINC000001243559 570496124 /nfs/dbraw/zinc/49/61/24/570496124.db2.gz DDURSZSLRSHXPX-YBFXNURJSA-N 0 1 354.435 3.903 50 30 FHEAMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(OC)cc2OC)cc1 ZINC000001254697 570496705 /nfs/dbraw/zinc/49/67/05/570496705.db2.gz PYSDDYAEUJQQIW-YBFXNURJSA-N 0 1 370.434 3.516 50 30 FHEAMN CC(=Nc1nc(C)c(Br)c(C)n1)C1C(=O)c2ccccc2C1=O ZINC000002380725 570520320 /nfs/dbraw/zinc/52/03/20/570520320.db2.gz JVVWGQRZZKUZQR-UHFFFAOYSA-N 0 1 372.222 3.621 50 30 FHEAMN CC(C)Oc1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(O)cc2O)c1 ZINC000002522392 570524047 /nfs/dbraw/zinc/52/40/47/570524047.db2.gz ONTQTDRACWRJDS-VXLYETTFSA-N 0 1 370.434 3.688 50 30 FHEAMN CCOC(=O)C1=C(c2ccccc2)NC(=S)[C@H](C#N)[C@@H]1c1ccccc1 ZINC000002580691 570525670 /nfs/dbraw/zinc/52/56/70/570525670.db2.gz PZWSRGFTFGHOTK-SJORKVTESA-N 0 1 362.454 3.815 50 30 FHEAMN C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1cccnc1 ZINC000019682254 570898275 /nfs/dbraw/zinc/89/82/75/570898275.db2.gz JGQSQTHHVFYQNZ-KOEQRZSOSA-N 0 1 354.457 3.803 50 30 FHEAMN C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1ccccn1 ZINC000019807913 570903876 /nfs/dbraw/zinc/90/38/76/570903876.db2.gz HWPVZTDNLUJHLN-UQQQWYQISA-N 0 1 354.457 3.803 50 30 FHEAMN C=CCn1ncc(CN2CCC[C@H](C(=O)c3ccc(OC)cc3C)C2)c1C ZINC000071774420 571052692 /nfs/dbraw/zinc/05/26/92/571052692.db2.gz NHYLGPHUZDEQJX-SFHVURJKSA-N 0 1 367.493 3.789 50 30 FHEAMN CCOC(=O)C=C(C)Nc1cc(-c2ccc(Br)cc2)[nH]n1 ZINC000252624330 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Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccs2)o1 ZINC000102545365 222299996 /nfs/dbraw/zinc/29/99/96/222299996.db2.gz FSUYXQBFOAAXAY-DPEHCCBOSA-N 0 1 370.386 3.572 50 30 FHEAMN CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 ZINC000002306530 520092165 /nfs/dbraw/zinc/09/21/65/520092165.db2.gz GVYUAJWHAXPHER-INIZCTEOSA-N 0 1 365.481 3.534 50 30 FHEAMN CCOc1cc(C=Nc2nnc[nH]2)ccc1OCCOc1ccc(C)cc1 ZINC000004549414 520645337 /nfs/dbraw/zinc/64/53/37/520645337.db2.gz HEOASVRSHIAFOX-FYJGNVAPSA-N 0 1 366.421 3.720 50 30 FHEAMN CCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc(-c3ccccc3C#N)o1)C2 ZINC000091602895 521700895 /nfs/dbraw/zinc/70/08/95/521700895.db2.gz UZOZVDKIIUJGEQ-ZWKOTPCHSA-N 0 1 363.461 3.651 50 30 FHEAMN COc1cc(CCC(=O)C=C(O)CCc2ccc(O)c(OC)c2)ccc1O ZINC000100190381 522321202 /nfs/dbraw/zinc/32/12/02/522321202.db2.gz PNTMRHGYQCMNCZ-SSZFMOIBSA-N 0 1 372.417 3.691 50 30 biogenic,in-vitro FHEAMN COc1ccc(Cl)cc1NC(=O)NCC#CCN(C)Cc1ccccc1 ZINC000085470652 524235486 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COc1cccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)c1OC ZINC000001473701 570501051 /nfs/dbraw/zinc/50/10/51/570501051.db2.gz LWTOEHYQGJDDHA-YBFXNURJSA-N 0 1 354.435 3.816 50 30 FHEAMN CCC1S/C(=N/N=C/c2ccco2)N(Cc2ccc(OC)cc2)C1=O ZINC000004937863 570562316 /nfs/dbraw/zinc/56/23/16/570562316.db2.gz NRBHCSIBRSJHSG-UEYPFEJESA-N 0 1 357.435 3.532 50 30 FHEAMN CCC1S/C(=N/N=C/c2ccccc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004956553 570567138 /nfs/dbraw/zinc/56/71/38/570567138.db2.gz XSJKQGKTYSCLDB-RXSWUABFSA-N 0 1 367.474 3.939 50 30 FHEAMN N#Cc1c(=O)[nH]c(NN=Cc2cccs2)nc1-c1ccc(Cl)cc1 ZINC000004301084 570583925 /nfs/dbraw/zinc/58/39/25/570583925.db2.gz RFDJSZFAIIIWNC-DJKKODMXSA-N 0 1 355.810 3.882 50 30 FHEAMN N#Cc1cc2c([nH]c1=O)C[C@@H](c1ccccc1)CC2=NNc1ccccc1 ZINC000004946090 570614510 /nfs/dbraw/zinc/61/45/10/570614510.db2.gz GONOHECGOFQDGW-WTFZZRLTSA-N 0 1 354.413 3.793 50 30 FHEAMN C=CCN1C(=O)NC(=O)/C(=C/c2c3ccccc3cc3ccccc32)C1=O ZINC000004991743 571102380 /nfs/dbraw/zinc/10/23/80/571102380.db2.gz 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