smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cncc1[C@](N)(c1cc2cc(C#N)cc(-c3cccc(F)c3)c2o1)c1ccc(C#N)cc1 ZINC000003820265 562938810 /nfs/dbraw/zinc/93/88/10/562938810.db2.gz BCNAPHWOUDETDR-MHZLTWQESA-N 0 0 447.473 4.966 1 30 IJEFRN Cc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)c2c(c1)C=C[C@]1(Oc3ccccc3C(=O)N1C)O2 ZINC000005848348 562945151 /nfs/dbraw/zinc/94/51/51/562945151.db2.gz VCQGNIHNDGBKKY-IAWFGPOKSA-N 0 0 441.443 4.878 1 30 IJEFRN C#Cc1ccc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1 ZINC000013634839 562998173 /nfs/dbraw/zinc/99/81/73/562998173.db2.gz WNFMDXPSXPDKEK-RPLLCQBOSA-N 0 0 439.511 4.730 3 30 IJEFRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1c(=O)[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccccc1 ZINC000013803819 563008111 /nfs/dbraw/zinc/00/81/11/563008111.db2.gz TURYXRZJRXASQZ-FMIVXFBMSA-N 0 0 441.399 4.908 1 30 IJEFRN N#Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccccc2)c1-n1cccc1 ZINC000014975648 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COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccccc2O)o1 ZINC000066252425 563160152 /nfs/dbraw/zinc/16/01/52/563160152.db2.gz OYSCMDWEAIAVHU-WUXMJOGZSA-N 0 0 444.443 4.632 1 30 IJEFRN Cc1ccc(Oc2ncccc2/C(=N/O)N2CCN(c3ccccc3)CC2)c2c1CCC2 ZINC000072101588 563162755 /nfs/dbraw/zinc/16/27/55/563162755.db2.gz TZHBSSPGNGFLBF-FVDSYPCUSA-N 0 0 428.536 4.629 1 30 IJEFRN COc1ccc(Br)cc1/C=N/c1ccccc1CS(=O)(=O)c1cccn1C ZINC000095552056 563180743 /nfs/dbraw/zinc/18/07/43/563180743.db2.gz PKIYDFXGFXMWIR-LPYMAVHISA-N 0 0 447.354 4.521 1 30 IJEFRN O=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1ccccc1)c1cccc(Cl)c1)CC2 ZINC000095572990 563184924 /nfs/dbraw/zinc/18/49/24/563184924.db2.gz CVWVEOILYGGHQW-YDZHTSKRSA-N 0 0 432.907 4.585 1 30 IJEFRN CCC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(=N)N2)C2(C3)CCC(OC)CC2)c1 ZINC000095579422 563186979 /nfs/dbraw/zinc/18/69/79/563186979.db2.gz OYVJXWZSTBCONR-YTZIBCIGSA-N 0 0 426.564 4.626 1 30 IJEFRN COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2Sc2ccccc2)c1 ZINC000095581795 563187675 /nfs/dbraw/zinc/18/76/75/563187675.db2.gz OQBQHEHUZPLJFC-HXUWFJFHSA-N 0 0 440.528 4.713 1 30 IJEFRN COc1ccc(C=NNc2[nH]c(=S)nc(-c3ccc(Br)cc3)c2C#N)cc1 ZINC000096932374 563198792 /nfs/dbraw/zinc/19/87/92/563198792.db2.gz YVFJOALXZVVGSN-SSDVNMTOSA-N 0 0 440.326 4.521 1 30 IJEFRN CCCCCCCC[C@H](CCC/C(=C/C(=O)[O-])CNC(N)=[NH2+])Cc1cccc(C#N)c1 ZINC000085510422 291389140 /nfs/dbraw/zinc/38/91/40/291389140.db2.gz UTCCRDXVXNYQOB-AKWGVZKHSA-N 0 0 426.605 4.922 1 30 biogenic,in-vitro IJEFRN CCOC(=O)[C@@H]1C(=O)C=C(c2cc(C)ccc2O)C[C@H]1c1cccc(Br)c1 ZINC000001662712 562924319 /nfs/dbraw/zinc/92/43/19/562924319.db2.gz RDHSVIVMQUOVDX-RXVVDRJESA-N 0 0 429.310 4.782 1 30 IJEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C(=O)Nc1ccccc1)c1ccc(C#N)cc1 ZINC000003819689 562938688 /nfs/dbraw/zinc/93/86/88/562938688.db2.gz QPSAUOPJRGVDPC-SANMLTNESA-N 0 0 447.498 4.722 1 30 IJEFRN C=CCOC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000012482622 562982494 /nfs/dbraw/zinc/98/24/94/562982494.db2.gz 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563098345 /nfs/dbraw/zinc/09/83/45/563098345.db2.gz HDETYUCEXZKION-MTACOALQSA-N 0 0 447.579 4.670 1 30 IJEFRN CC(C)[C@H]1CC[C@H]([C@@]2(O)CC[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)[C@H](O)O1 ZINC000040394315 563100349 /nfs/dbraw/zinc/10/03/49/563100349.db2.gz VUEPULOAVQLJOL-XPWOJOHSSA-N 0 0 430.629 4.875 1 30 IJEFRN CC1(C)CCC2=C(C1=O)[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)C1=C(COC1=O)N2 ZINC000043061266 563117668 /nfs/dbraw/zinc/11/76/68/563117668.db2.gz KJEBTLJGBQEUDW-CYBMUJFWSA-N 0 0 429.797 4.639 1 30 IJEFRN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)OC1)[C@@H]2c1cc(C(F)(F)F)cc(Cl)c1F ZINC000043121583 563118901 /nfs/dbraw/zinc/11/89/01/563118901.db2.gz IXSUXQCNPMAOAA-CQSZACIVSA-N 0 0 429.797 4.639 1 30 IJEFRN CSc1ccc(/C=C(/C(=O)NCCCCCC(=O)NO)c2ccccc2Cl)cc1 ZINC000059260272 563146459 /nfs/dbraw/zinc/14/64/59/563146459.db2.gz KDMAIKWJAWTIIF-XDJHFCHBSA-N 0 0 432.973 4.785 1 30 IJEFRN C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Br)c2)CC1 ZINC000062241930 563152189 /nfs/dbraw/zinc/15/21/89/563152189.db2.gz WXYKZRGWZIBZOK-UHFFFAOYSA-N 0 0 434.765 4.663 1 30 IJEFRN CC(=O)O/N=C1\c2cc(Br)ccc2N(Cc2ccc(Cl)c(Cl)c2)C1=O ZINC000064475189 563153665 /nfs/dbraw/zinc/15/36/65/563153665.db2.gz IJFMLJQTZKPAMK-LTGZKZEYSA-N 0 0 442.096 4.570 1 30 IJEFRN COc1ccc([C@@]23Cc4cc(OC)c(OC)cc4[C@@H](O2)C2=C(CC(C)(C)CC2=O)O3)cc1 ZINC000066166356 563159794 /nfs/dbraw/zinc/15/97/94/563159794.db2.gz WGYLETLZQPCYTG-AOYPEHQESA-N 0 0 436.504 4.853 1 30 IJEFRN CC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1cc(Cl)cc(Cl)c1 ZINC000071318873 563162135 /nfs/dbraw/zinc/16/21/35/563162135.db2.gz VMQPWINCJCWTLF-UHFFFAOYSA-N 0 0 430.335 4.616 1 30 IJEFRN COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cc(Cl)ccc2Cl)CC1 ZINC000072182673 563167511 /nfs/dbraw/zinc/16/75/11/563167511.db2.gz VJFDSJDNCRVNSG-MOHJPFBDSA-N 0 0 438.311 4.510 1 30 IJEFRN N#C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073336064 563172587 /nfs/dbraw/zinc/17/25/87/563172587.db2.gz CCPGTILODDNVML-HXUWFJFHSA-N 0 0 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ZINC000049067834 563137347 /nfs/dbraw/zinc/13/73/47/563137347.db2.gz QJPYUDWUMOXMRD-RMKNXTFCSA-N 0 0 426.490 5.000 1 30 IJEFRN CC(/C=C/C(=O)NO)=C\[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@@H](O)C3)CCC[C@@]21C ZINC000049803532 563140099 /nfs/dbraw/zinc/14/00/99/563140099.db2.gz QOEMKJVIXGOYHR-HMABOOFOSA-N 0 0 429.601 4.605 1 30 IJEFRN C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21 ZINC000058569133 563144666 /nfs/dbraw/zinc/14/46/66/563144666.db2.gz DZINXFGFPNLQTM-UHFFFAOYSA-N 0 0 441.369 4.649 1 30 IJEFRN C[C@@](O)(c1ccc(S(=O)(=O)c2ccc(CC3(C#N)CC3)cc2Cl)cc1)C(F)(F)F ZINC000064560732 563156297 /nfs/dbraw/zinc/15/62/97/563156297.db2.gz GXMKJDRDNOREPB-GOSISDBHSA-N 0 0 443.874 4.789 1 30 IJEFRN N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(F)c2)c1 ZINC000068197401 563161118 /nfs/dbraw/zinc/16/11/18/563161118.db2.gz RNMHRQDNECENMT-UHFFFAOYSA-N 0 0 427.457 4.528 1 30 IJEFRN N#Cc1cccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4Cl)c3c2N)c1 ZINC000072316646 563168388 /nfs/dbraw/zinc/16/83/88/563168388.db2.gz UPNKCMLDXIQRRO-UHFFFAOYSA-N 0 0 429.892 4.755 1 30 IJEFRN O=C(/C=C1/OC(c2ccccc2)=C(Br)C1=O)c1ccc(Br)cc1 ZINC000073372698 563172640 /nfs/dbraw/zinc/17/26/40/563172640.db2.gz IGZKPEHONHSLAT-XNTDXEJSSA-N 0 0 434.083 4.879 1 30 IJEFRN CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C=O)cc3)C[C@@]21C ZINC000082158374 563173988 /nfs/dbraw/zinc/17/39/88/563173988.db2.gz QGOPHAULKWSGPS-GCNJZUOMSA-N 0 0 443.587 4.933 1 30 IJEFRN C=CCOC(=O)N1CC[C@@H](CN(Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000084672433 563175603 /nfs/dbraw/zinc/17/56/03/563175603.db2.gz UFRUPQVJSWIPPX-KRWDZBQOSA-N 0 0 449.960 4.956 1 30 IJEFRN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc2ccccc2c1)c1ccccc1 ZINC000095573930 563185224 /nfs/dbraw/zinc/18/52/24/563185224.db2.gz KZIWRJFIKDXPHJ-DEOSSOPVSA-N 0 0 437.499 4.705 1 30 IJEFRN C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCc3ccccc3)ccc1-2 ZINC000095605896 563194156 /nfs/dbraw/zinc/19/41/56/563194156.db2.gz RTFWXGOXMLDCEL-UHFFFAOYSA-N 0 0 429.564 4.983 1 30 IJEFRN C=C1CC[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC(=O)[C@]4(C)[C@H]3[C@@H]2C)OC1 ZINC000118937151 571847632 /nfs/dbraw/zinc/84/76/32/571847632.db2.gz NTVAFGGHUHTGEK-DPOCCQNNSA-N 0 0 428.613 4.893 1 30 endogenous,in-man IJEFRN CCOC(=O)[C@@H]1C(=O)C=C(c2cc(C)ccc2O)C[C@@H]1c1cccc(Br)c1 ZINC000001662710 562924294 /nfs/dbraw/zinc/92/42/94/562924294.db2.gz RDHSVIVMQUOVDX-NQIIRXRSSA-N 0 0 429.310 4.782 1 30 IJEFRN CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1CCc1c[nH]c2ccccc12 ZINC000013817313 563009578 /nfs/dbraw/zinc/00/95/78/563009578.db2.gz UGZPXPDLBJZWKP-MHZLTWQESA-N 0 0 446.547 4.774 3 30 IJEFRN COc1ccc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)cc1 ZINC000028566825 563058277 /nfs/dbraw/zinc/05/82/77/563058277.db2.gz WYHMFNLSIFTWFM-SNSGAYMUSA-N 0 0 438.520 4.744 1 30 IJEFRN N#Cc1cnc2ccc(NCCN3CCOCC3)cc2c1Sc1ccc(F)c(Cl)c1 ZINC000028604184 563059687 /nfs/dbraw/zinc/05/96/87/563059687.db2.gz XANONFHPKVXODH-UHFFFAOYSA-N 0 0 442.947 4.794 1 30 IJEFRN O=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)Nc1ccccc1 ZINC000028865244 563067151 /nfs/dbraw/zinc/06/71/51/563067151.db2.gz CQVQWHYADZWSIO-GPYHVJMRSA-N 0 0 448.522 4.760 1 30 IJEFRN C=CCn1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CCN(Cc1ccccn1)C2 ZINC000036479719 563095532 /nfs/dbraw/zinc/09/55/32/563095532.db2.gz RHDKCARPLCNXCC-UHFFFAOYSA-N 0 0 428.580 4.653 1 30 IJEFRN CC(C)[C@H]1CC[C@H]([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)[C@H](O)O1 ZINC000039144307 563098774 /nfs/dbraw/zinc/09/87/74/563098774.db2.gz QWDVZDQDEVDTOE-DLDPTGDWSA-N 0 0 428.613 4.795 1 30 IJEFRN C=CCN1C[C@H]2c3nc4ccccc4c(C)c3C[C@@H]1CN2Cc1ccc(OC)cc1OC ZINC000040429858 563103315 /nfs/dbraw/zinc/10/33/15/563103315.db2.gz COVGTYFDBSEGMI-NLFFAJNJSA-N 0 0 429.564 4.530 1 30 IJEFRN NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(OCc2ccccc2)c1 ZINC000064511945 563154008 /nfs/dbraw/zinc/15/40/08/563154008.db2.gz XVVXKTRICZNSGV-GFMRDNFCSA-N 0 0 440.366 4.614 1 30 IJEFRN N#Cc1ccc(CN2C(=O)c3ccccc3[C@]2(OCCCCO)c2ccc(Cl)cc2)cc1 ZINC000066128718 563159452 /nfs/dbraw/zinc/15/94/52/563159452.db2.gz KQQJPJXXBGQESJ-AREMUKBSSA-N 0 0 446.934 4.858 1 30 IJEFRN COc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1 ZINC000072173359 563165192 /nfs/dbraw/zinc/16/51/92/563165192.db2.gz MPDYIKDDGORHNP-INIZCTEOSA-N 0 0 428.471 4.830 1 30 IJEFRN N#C[C@@H](c1ccccc1[N+](=O)[O-])c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073257600 563171377 /nfs/dbraw/zinc/17/13/77/563171377.db2.gz VKCRTFYYUWMANJ-IBGZPJMESA-N 0 0 430.851 4.662 1 30 IJEFRN N#C[C@H](c1ccsc1)c1c(Br)cnn(Cc2cccc3ccccc32)c1=O ZINC000073334508 563172552 /nfs/dbraw/zinc/17/25/52/563172552.db2.gz XNYSKUXJMIQJBB-GOSISDBHSA-N 0 0 436.334 4.924 1 30 IJEFRN CCCCCCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCCN(C)C)o1 ZINC000082157950 563173876 /nfs/dbraw/zinc/17/38/76/563173876.db2.gz ODBTWFVHNVIYTH-UHFFFAOYSA-N 0 0 428.639 4.687 1 30 IJEFRN O=C(NCCOC(=O)c1cc(F)cc(C(F)(F)F)c1)c1cc(F)cc(C(F)(F)F)c1 ZINC000084741694 563179182 /nfs/dbraw/zinc/17/91/82/563179182.db2.gz HULFGIIWPGSVFE-UHFFFAOYSA-N 0 0 441.274 4.589 1 30 IJEFRN COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2NC2CCCCCC2)c1 ZINC000095582591 563187956 /nfs/dbraw/zinc/18/79/56/563187956.db2.gz ZYXNFQLXPYQVIA-NRFANRHFSA-N 0 0 443.551 4.697 1 30 IJEFRN Cc1ccc(C2N=NC(=S)N2N=Cc2c[nH]nc2-c2ccc(Cl)cc2Cl)cn1 ZINC000095586023 563189076 /nfs/dbraw/zinc/18/90/76/563189076.db2.gz WWPLODCXYAXONA-NUGSKGIGSA-N 0 0 430.324 4.516 1 30 IJEFRN COc1cccc(/C=C/C(=O)c2cccc(CN3CCN(Cc4ccccc4)CC3)c2)c1 ZINC000096905767 563197577 /nfs/dbraw/zinc/19/75/77/563197577.db2.gz JDGXQCTZLATMFR-BUHFOSPRSA-N 0 0 426.560 4.909 1 30 IJEFRN N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21 ZINC000004238501 562942905 /nfs/dbraw/zinc/94/29/05/562942905.db2.gz ZMRWDFLSEXHYAR-UHFFFAOYSA-N 0 0 438.274 4.866 1 30 IJEFRN COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=CC(=O)c1ccccc1 ZINC000012358054 562981516 /nfs/dbraw/zinc/98/15/16/562981516.db2.gz DDOICUKCJCTMSS-AOVJHHBVSA-N 0 0 429.516 4.726 1 30 IJEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)cc1NC(=O)c1ccccc1)c1ccc(C#N)cc1 ZINC000013559225 562993816 /nfs/dbraw/zinc/99/38/16/562993816.db2.gz XXEJXGJRAHZBLT-SANMLTNESA-N 0 0 447.498 4.722 1 30 IJEFRN COc1cc(CN=Nc2nc(-c3ccccc3)nc3c2cnn3-c2ccccc2)ccc1O ZINC000014946153 563015355 /nfs/dbraw/zinc/01/53/55/563015355.db2.gz SMZCCMFPJVMKRJ-CVKSISIWSA-N 0 0 436.475 4.643 1 30 IJEFRN O=C1NC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)N1 ZINC000028570128 563058982 /nfs/dbraw/zinc/05/89/82/563058982.db2.gz OEVUUUYSUGCHHG-KRWDZBQOSA-N 0 0 436.327 4.588 1 30 IJEFRN O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(CO/N=C\OCc2ccccc2)cc1 ZINC000028647293 563060877 /nfs/dbraw/zinc/06/08/77/563060877.db2.gz DIVDOZNOMGACTF-YSMPRRRNSA-N 0 0 439.418 4.603 1 30 IJEFRN COc1cc2c(cc1OCCc1ncsc1C)Cc1c(-c3ccc(C#N)cc3)n[nH]c1-2 ZINC000028954494 563070100 /nfs/dbraw/zinc/07/01/00/563070100.db2.gz DCZDMUYLWCHOIX-UHFFFAOYSA-N 0 0 428.517 4.915 1 30 IJEFRN Cc1cc2c(C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(F)(F)F)c[nH]c2c(C#N)c1 ZINC000035879868 563090276 /nfs/dbraw/zinc/09/02/76/563090276.db2.gz CEOIQIXVRWVLBN-IBGZPJMESA-N 0 0 449.498 4.725 1 30 IJEFRN Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2 ZINC000040410016 563101642 /nfs/dbraw/zinc/10/16/42/563101642.db2.gz LHEMFJILFRTVQP-UHFFFAOYSA-N 0 0 431.542 4.947 1 30 IJEFRN CC(=O)N1c2ncncc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(Cl)cc1Cl ZINC000040878576 563109703 /nfs/dbraw/zinc/10/97/03/563109703.db2.gz PDPJFIIVNBFWRY-IBGZPJMESA-N 0 0 431.323 4.946 1 30 IJEFRN Cn1cncc1[C@](O)(c1cc2cc(C#N)cc(-c3ccccc3)c2o1)c1ccc(C#N)cc1 ZINC000040898226 563110766 /nfs/dbraw/zinc/11/07/66/563110766.db2.gz OCDYJHKSCLBYLE-MHZLTWQESA-N 0 0 430.467 4.861 1 30 IJEFRN CC(C)[C@H]1CN(C(=O)Nc2cccc(F)c2)CCN1C(=NC#N)Nc1cccc2occc21 ZINC000040919163 563112022 /nfs/dbraw/zinc/11/20/22/563112022.db2.gz SFZVHHKYWQIXCD-OAQYLSRUSA-N 0 0 448.502 4.695 1 30 IJEFRN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NO ZINC000045358974 563132882 /nfs/dbraw/zinc/13/28/82/563132882.db2.gz CADRLZXVKIQPSG-UHFFFAOYSA-N 0 0 448.882 4.619 1 30 IJEFRN Cc1ccc(C)c(CC(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)c1 ZINC000061903963 563148106 /nfs/dbraw/zinc/14/81/06/563148106.db2.gz NUMZKVHRACGMQZ-QHCPKHFHSA-N 0 0 442.519 4.712 3 30 IJEFRN O=C1CCCC2=C1[C@@H](c1cccc(C(F)(F)F)c1)N=C(Nc1nc3ccccc3o1)N2 ZINC000066122946 563159255 /nfs/dbraw/zinc/15/92/55/563159255.db2.gz QGQMIHWPNDPNKR-LJQANCHMSA-N 0 0 426.398 4.966 1 30 IJEFRN Cc1ccc(Oc2cc(/C(=N/O)N3CCN(c4ccc(F)cc4)CC3)ccn2)c2c1CCC2 ZINC000072101548 563162700 /nfs/dbraw/zinc/16/27/00/563162700.db2.gz HXHWZBCEMWTJGX-WCTVFOPTSA-N 0 0 446.526 4.768 1 30 IJEFRN C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)CC(=O)NC(=O)[C@H](C(C)C)N3C ZINC000072177357 563166047 /nfs/dbraw/zinc/16/60/47/563166047.db2.gz SRQGZDMVZJYLRF-DOEKTCAHSA-N 0 0 435.612 4.979 1 30 IJEFRN COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cc(C)cc(C(C)C)c2)CC1 ZINC000072182367 563167417 /nfs/dbraw/zinc/16/74/17/563167417.db2.gz YZPUUQWVGQCYLC-ROMGYVFFSA-N 0 0 425.529 4.635 1 30 IJEFRN CC(N=Nc1nc(-c2ccc(I)cc2)cs1)c1cccs1 ZINC000084710250 563177293 /nfs/dbraw/zinc/17/72/93/563177293.db2.gz IIXGYBDBARTZOC-VCHYOVAHSA-N 0 0 425.320 5.312 1 30 IJEFRN C=CCOc1ccc2c(c1CC=C(C)C)O[C@@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O ZINC000095576450 563186083 /nfs/dbraw/zinc/18/60/83/563186083.db2.gz CCZKHHGXLJVKOD-RPWUZVMVSA-N 0 0 436.504 4.897 1 30 IJEFRN COC(=O)c1ccccc1-c1ccc([C@@H](C)Nc2nccc(C)c2NC(=O)CC#N)cc1 ZINC000095607709 563194249 /nfs/dbraw/zinc/19/42/49/563194249.db2.gz UMERUPOBROSOKW-QGZVFWFLSA-N 0 0 428.492 4.869 1 30 IJEFRN CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN=C(Nc1ccc(F)cc1)S2 ZINC000096938462 563199775 /nfs/dbraw/zinc/19/97/75/563199775.db2.gz VWDTUAGOBVYYGD-GCJKJVERSA-N 0 0 429.517 4.773 1 30 IJEFRN C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)-c2c(O)cc(O)c(O)c21 ZINC000013373147 291386609 /nfs/dbraw/zinc/38/66/09/291386609.db2.gz ZIYAGIMFLYOZDS-GFCCVEGCSA-N 0 0 434.444 4.682 1 30 endogenous,in-man IJEFRN C#CC(=O)N(c1cccc(C(F)(F)F)c1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 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