smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1C(=O)O[C@@H]2[C@H]1C[C@@H]1O[C@]1(C)CC/C=C(\C)CCC[C@H](C)[C@H]2O ZINC000101566571 219139151 /nfs/dbraw/zinc/13/91/51/219139151.db2.gz SCMBIOHRSHWIJT-JJFWNEBZSA-N 0 0 334.456 3.539 1 30 EHEFRN C=C(C)n1c2ccccc2n(C(=O)Cc2ccc(Cl)cc2)c1=O ZINC000103216686 219271149 /nfs/dbraw/zinc/27/11/49/219271149.db2.gz FKBHIBDENIHTMM-UHFFFAOYSA-N 0 0 326.783 3.830 1 30 EHEFRN NC(N)=NC(=O)c1cc2c(cccc2-c2cccc(Cl)c2)s1 ZINC000028523173 202171815 /nfs/dbraw/zinc/17/18/15/202171815.db2.gz OSZSDFPNKKBLQM-UHFFFAOYSA-N 0 0 329.812 3.635 1 30 EHEFRN C=CCOc1ccc2c(c1)C(=O)c1c-2c(=O)n(CC=C)c2ccccc12 ZINC000071341096 215763824 /nfs/dbraw/zinc/76/38/24/215763824.db2.gz CDBSTQVHDNCBGC-UHFFFAOYSA-N 0 0 343.382 3.964 1 30 EHEFRN C=CCN1c2cccc(Br)c2[C@]2(OCCC=C[C@H]2C)C1=O ZINC000072138399 216025805 /nfs/dbraw/zinc/02/58/05/216025805.db2.gz CMYNCDYKEZTKFC-PXAZEXFGSA-N 0 0 348.240 3.790 1 30 EHEFRN CCCCCC1=C2CN[C@](CC(C)C)(C(=O)OC)C=C2[C@@H](C)C1=O ZINC000033913666 202271865 /nfs/dbraw/zinc/27/18/65/202271865.db2.gz JTTZHWZIVOLECR-VLIAUNLRSA-N 0 0 333.472 3.570 1 30 EHEFRN CC(C)=CCc1cc2c(cc1O)O/C(=C\c1ccc(O)c(O)c1)C2=O ZINC000014819131 201058873 /nfs/dbraw/zinc/05/88/73/201058873.db2.gz NYCBUBKYUALZIH-UWVJOHFNSA-N 0 0 338.359 3.928 1 30 EHEFRN CC1=C2C[C@](C(=O)Nc3ccc(C)cc3Br)(C=CC2=O)C1 ZINC000053229658 202655614 /nfs/dbraw/zinc/65/56/14/202655614.db2.gz FWNAFFHZELOEAZ-PXAZEXFGSA-N 0 0 346.224 3.788 1 30 EHEFRN Cc1cccc2cc(/C=N/NC(=S)NC3CCCC3)c(Cl)nc12 ZINC000072109271 203162701 /nfs/dbraw/zinc/16/27/01/203162701.db2.gz PAZOOGNRCNCJDI-VXLYETTFSA-N 0 0 346.887 3.937 1 30 EHEFRN CCOC(=O)c1c(C)nc(OCC)c(C#N)c1-c1ccc(F)cc1 ZINC000073219923 203260945 /nfs/dbraw/zinc/26/09/45/203260945.db2.gz RFMAIBOCSKLQPJ-UHFFFAOYSA-N 0 0 328.343 3.643 1 30 EHEFRN CCOC(=O)c1n[nH]c(-c2cccc(Cl)c2)c1C#CCCCC#N ZINC000084597127 203533003 /nfs/dbraw/zinc/53/30/03/203533003.db2.gz GPJHGACBZJMLTB-UHFFFAOYSA-N 0 0 341.798 3.952 1 30 EHEFRN Cc1ccccc1NC1=C(Cl)C(=O)O[C@H]1OC(=O)c1ccco1 ZINC000101711229 204019198 /nfs/dbraw/zinc/01/91/98/204019198.db2.gz HFCFVTVAKTVXHZ-APVMCDBPSA-N 0 0 333.727 3.840 1 30 EHEFRN CC1=C(C(=O)OC(C)C)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000101720039 204019541 /nfs/dbraw/zinc/01/95/41/204019541.db2.gz GNLQWOGMYRWNIV-PJCCXHTNSA-N 0 0 326.396 3.841 1 30 EHEFRN COc1cc(/C=C/C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc(OC)c1 ZINC000103286394 204071672 /nfs/dbraw/zinc/07/16/72/204071672.db2.gz GWTNRUPZBKPEOU-GQCTYLIASA-N 0 0 343.335 3.517 1 30 EHEFRN CC[C@](C)(O)C#Cc1nc2c(ncn2C(C)C)c(Nc2ccccc2)n1 ZINC000013806709 211642862 /nfs/dbraw/zinc/64/28/62/211642862.db2.gz ZDLZMHXWJCQGTA-FQEVSTJZSA-N 0 0 349.438 3.663 1 30 EHEFRN N#Cc1ccccc1Cn1nc(-c2ccc(CO)o2)c2ccccc21 ZINC000027876693 202161391 /nfs/dbraw/zinc/16/13/91/202161391.db2.gz NJUKGAPGDHGXIC-UHFFFAOYSA-N 0 0 329.359 3.709 1 30 EHEFRN COc1ccc(/C=C/C(=O)c2c3sc(=O)oc3ccc2OC)cc1 ZINC000028712315 202175413 /nfs/dbraw/zinc/17/54/13/202175413.db2.gz MQWMIXMTUJOIOI-VMPITWQZSA-N 0 0 342.372 3.768 1 30 EHEFRN N#Cc1c(N)nc(Sc2ccc(N)cc2)c(C#N)c1-c1ccccc1 ZINC000028567541 202172827 /nfs/dbraw/zinc/17/28/27/202172827.db2.gz FSJKCNMVCVAJON-UHFFFAOYSA-N 0 0 343.415 3.808 1 30 EHEFRN NC(=O)C(=CNc1ccc(Cl)cc1)C(=O)c1ccccc1Cl ZINC000028701956 202175216 /nfs/dbraw/zinc/17/52/16/202175216.db2.gz GPMRXZGONZWHOX-LCYFTJDESA-N 0 0 335.190 3.657 1 30 EHEFRN NC(=S)N/N=C(\c1cccs1)c1cc(Cl)cc(Cl)c1 ZINC000029049317 202180634 /nfs/dbraw/zinc/18/06/34/202180634.db2.gz GLGCLPLEIOLAJV-WJDWOHSUSA-N 0 0 330.265 3.641 1 30 EHEFRN C=CCN1c2cccc(Br)c2[C@@]2(OCCC=C[C@@H]2C)C1=O ZINC000072138398 216025827 /nfs/dbraw/zinc/02/58/27/216025827.db2.gz CMYNCDYKEZTKFC-YVEFUNNKSA-N 0 0 348.240 3.790 1 30 EHEFRN CC(C)NC(=[NH2+])c1c(Nc2cccc(Cl)c2Cl)s[n-]c1=O ZINC000034802625 202277404 /nfs/dbraw/zinc/27/74/04/202277404.db2.gz DAWXXTMMJFQULV-UHFFFAOYSA-N 0 0 345.255 3.601 1 30 EHEFRN COc1ccc(/C=C/C(=O)/C=C/c2nc3ccccc3n2C)cc1O ZINC000073163284 203258633 /nfs/dbraw/zinc/25/86/33/203258633.db2.gz ZCOOSGAQWWSBRP-LKJUMTHSSA-N 0 0 334.375 3.583 1 30 EHEFRN C#CCCCn1c(Sc2cc(C)cc(C)c2)nc2c1ncnc2N ZINC000013642773 211597192 /nfs/dbraw/zinc/59/71/92/211597192.db2.gz LTBCYYNIVCRAOE-UHFFFAOYSA-N 0 0 337.452 3.590 1 30 EHEFRN CC[C@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O ZINC000006412095 210631637 /nfs/dbraw/zinc/63/16/37/210631637.db2.gz JWYARBMPGCKXJQ-ZBFHGGJFSA-N 0 0 341.304 3.744 1 30 EHEFRN CC(=O)O[C@@H]1C[C@]2(C)/C(=N\O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12 ZINC000195471973 534779768 /nfs/dbraw/zinc/77/97/68/534779768.db2.gz WJPDMYDDAMHBSE-WJVGURLOSA-N 0 0 343.423 3.620 1 30 EHEFRN C=CCc1ccc(OC(=O)/C=C/c2ccc(O)c(OC)c2)c(OC)c1 ZINC000098081917 219080332 /nfs/dbraw/zinc/08/03/32/219080332.db2.gz RCKHXDMEBCDOEC-DHZHZOJOSA-N 0 0 340.375 3.757 1 30 EHEFRN Cc1ccc(/N=C2\N=C(N3C[C@@H](C)O[C@H](C)C3)c3ccccc32)cc1 ZINC000017196029 201987591 /nfs/dbraw/zinc/98/75/91/201987591.db2.gz XTZJXSTUONMORK-BUWYAKEBSA-N 0 0 333.435 3.943 1 30 EHEFRN COc1cc(CC/C=C/C(=O)CCc2ccccc2)cc(O)c1O ZINC000070455133 291002038 /nfs/dbraw/zinc/00/20/38/291002038.db2.gz GAXHSWIKRFKIGK-UXBLZVDNSA-N 0 0 326.392 3.797 1 30 biogenic,in-vitro EHEFRN CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000028876717 202179014 /nfs/dbraw/zinc/17/90/14/202179014.db2.gz RBBRZCXKLRANLJ-CZUPSRJTSA-N 0 0 332.484 3.630 1 30 EHEFRN CC(C)N1c2c(cc(-c3ccc(C#N)n3C)cc2F)C(C)(C)C1=O ZINC000029133276 202181781 /nfs/dbraw/zinc/18/17/81/202181781.db2.gz CMTTUUPRKZPDHM-UHFFFAOYSA-N 0 0 325.387 3.735 1 30 EHEFRN N#Cc1ccc(-c2ccc([C@H]3Nc4ccccc4C(=O)N3O)o2)cc1 ZINC000036388611 202324318 /nfs/dbraw/zinc/32/43/18/202324318.db2.gz KUTPFZWXNQRAHY-SFHVURJKSA-N 0 0 331.331 3.774 3 30 EHEFRN C=C1C(=O)C(=O)C2C(C1=O)[C@@H]([C@@H](C)C/C=C/C(C)(C)O)CC[C@@H]2C ZINC000005890667 201056946 /nfs/dbraw/zinc/05/69/46/201056946.db2.gz NLSGYAFDYNIBQV-SEFVESRXSA-N 0 0 332.440 3.666 1 30 EHEFRN C[C@@H]1CCC(Nc2ccc(I)cc2Cl)=N1 ZINC000067980449 201162612 /nfs/dbraw/zinc/16/26/12/201162612.db2.gz KLIBTBNNCGHLPY-SSDOTTSWSA-N 0 0 334.588 3.747 1 30 EHEFRN CC(N=NC(N)=S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013474222 201366526 /nfs/dbraw/zinc/36/65/26/201366526.db2.gz IDYOAOPEFKVUMV-PTXOJBNSSA-N 0 0 329.269 3.693 1 30 EHEFRN CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NC2CC2)cc1 ZINC000072183006 203182005 /nfs/dbraw/zinc/18/20/05/203182005.db2.gz HPCCRLAVSSPBHP-UHFFFAOYSA-N 0 0 329.425 3.792 1 30 EHEFRN Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3CCSCC3)cn2)c1 ZINC000072185902 203183255 /nfs/dbraw/zinc/18/32/55/203183255.db2.gz QIJYVGDOTTVODL-ZZEZOPTASA-N 0 0 343.452 3.675 1 30 EHEFRN O=C(CCc1ccccc1)Nc1ccc2sc(C(=O)NO)cc2c1 ZINC000096924295 203900345 /nfs/dbraw/zinc/90/03/45/203900345.db2.gz FETQWERSGOIMGD-UHFFFAOYSA-N 0 0 340.404 3.592 1 30 EHEFRN Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C#N)c1 ZINC000103225962 204067447 /nfs/dbraw/zinc/06/74/47/204067447.db2.gz UTEZZOAYXICASM-UHFFFAOYSA-N 0 0 331.423 3.951 1 30 EHEFRN CCOc1cc2c(cc1O)/C(=N\O)C[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]21 ZINC000169354442 206553463 /nfs/dbraw/zinc/55/34/63/206553463.db2.gz SMKGGPJGMFBQDP-LTWRJSIOSA-N 0 0 345.439 3.644 1 30 EHEFRN C=CCOC(=O)/C=C/NC(=O)/C=C/C=C/CCCCCCC[C@@H](C)O ZINC000007992377 210879696 /nfs/dbraw/zinc/87/96/96/210879696.db2.gz GYIOCRLJGZCTED-XHZWQJKASA-N 0 0 349.471 3.569 1 30 EHEFRN C=C1C(=O)C[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@H](OC(=O)[C@H](C)CC)[C@H]12 ZINC000059589101 290997778 /nfs/dbraw/zinc/99/77/78/290997778.db2.gz LRFOCMRNOYVVJF-CYWCIJTPSA-N 0 0 348.483 3.835 1 30 biogenic,in-vitro EHEFRN N#CC[C@H]1[C@H](C(F)(F)F)N=C2C(OCc3ccccc3)=CC=CN21 ZINC000028005850 202164449 /nfs/dbraw/zinc/16/44/49/202164449.db2.gz SQZXJFNYFZJZNB-DZGCQCFKSA-N 0 0 333.313 3.542 1 30 EHEFRN CC(=O)N[C@@H](C)C#Cc1cnc(Oc2cccc(OC(C)C)c2)s1 ZINC000036185015 213075980 /nfs/dbraw/zinc/07/59/80/213075980.db2.gz XAOJXMPECCXBCD-ZDUSSCGKSA-N 0 0 344.436 3.599 1 30 EHEFRN C=CCN1c2cccc(Br)c2[C@]2(OCCC=C[C@@H]2C)C1=O ZINC000072138400 216026631 /nfs/dbraw/zinc/02/66/31/216026631.db2.gz CMYNCDYKEZTKFC-SJCJKPOMSA-N 0 0 348.240 3.790 1 30 EHEFRN C/C=C(/C)C(=O)O[C@H]1C[C@@H](O)C2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C ZINC000036433616 202325920 /nfs/dbraw/zinc/32/59/20/202325920.db2.gz JUCLLLHLIJXWKK-QIFLHGGXSA-N 0 0 332.440 3.507 1 30 EHEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@@H]4[C@@H]3C(=C)C[C@@]21CC ZINC000261494699 201193197 /nfs/dbraw/zinc/19/31/97/201193197.db2.gz ZMLDTNLDYRJTAZ-ZXYIWLIBSA-N 0 0 326.480 3.841 1 30 world EHEFRN Cc1ccc(/C(=N/O)N2[C@@H](C)CCC[C@@H]2C)c(Oc2cccnc2)n1 ZINC000072102815 203162255 /nfs/dbraw/zinc/16/22/55/203162255.db2.gz GIIAAQNCPOQNGD-UQABWZRDSA-N 0 0 340.427 3.976 1 30 EHEFRN COc1ccc(-n2nc(-c3ccccc3)c(C=O)c2/N=C/N(C)C)cc1 ZINC000102402131 204037313 /nfs/dbraw/zinc/03/73/13/204037313.db2.gz XRVSVIDKIJKKGT-KGENOOAVSA-N 0 0 348.406 3.582 1 30 EHEFRN Cc1cccc(NC2=C(Cl)C(=O)O[C@H]2OC(=O)c2ccco2)c1 ZINC000101680348 204017787 /nfs/dbraw/zinc/01/77/87/204017787.db2.gz YTRYQLIIEHZXCP-APVMCDBPSA-N 0 0 333.727 3.840 1 30 EHEFRN COc1ccc(-c2cc(-c3cccs3)n(N=O)c(=O)c2C#N)cc1 ZINC000103201875 204066383 /nfs/dbraw/zinc/06/63/83/204066383.db2.gz QXYWLVXTCKVYOL-UHFFFAOYSA-N 0 0 337.360 3.654 1 30 EHEFRN N#Cc1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)n2)cc1 ZINC000103252864 204068706 /nfs/dbraw/zinc/06/87/06/204068706.db2.gz OKFQIWRKFVAEHK-UHFFFAOYSA-N 0 0 341.296 3.678 1 30 EHEFRN C/C(=N\NC(=S)Nc1ccccc1Br)c1ccccn1 ZINC000169318112 206551432 /nfs/dbraw/zinc/55/14/32/206551432.db2.gz GJKNPWRVFOSRKR-VCHYOVAHSA-N 0 0 349.257 3.555 1 30 EHEFRN C=CCc1cc2c3c(c1O)-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4 ZINC000169307287 527246272 /nfs/dbraw/zinc/24/62/72/527246272.db2.gz QRFXBFJZNPSLQZ-MRXNPFEDSA-N 0 0 335.403 3.602 1 30 EHEFRN CC(=O)O[C@H]1C[C@]2(C)/C(=N\O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12 ZINC000012474062 201849921 /nfs/dbraw/zinc/84/99/21/201849921.db2.gz WJPDMYDDAMHBSE-QFFXJHRPSA-N 0 0 343.423 3.620 1 30 EHEFRN COC(=O)N1CCCC[C@]12CCC[C@@](O)(C#Cc1cccc(C)c1)C2 ZINC000103287283 219283321 /nfs/dbraw/zinc/28/33/21/219283321.db2.gz VRYXUAPULQXCIC-NHCUHLMSSA-N 0 0 341.451 3.643 1 30 EHEFRN Cc1nc2c(s1)C(=O)C=C(Nc1ccc(Br)cc1)C2=O ZINC000027525391 202156134 /nfs/dbraw/zinc/15/61/34/202156134.db2.gz QTYJHUPQAFVRBW-UHFFFAOYSA-N 0 0 349.209 3.589 1 30 EHEFRN C[C@]12C=C[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 ZINC000029403012 202186581 /nfs/dbraw/zinc/18/65/81/202186581.db2.gz CJXWXVIOTFJJLO-WNHSNXHDSA-N 0 0 336.431 3.922 1 30 EHEFRN C=CCOc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl ZINC000034347336 212976351 /nfs/dbraw/zinc/97/63/51/212976351.db2.gz BSMUCQVGURUTAP-UHFFFAOYSA-N 0 0 325.723 3.821 1 30 EHEFRN CC1=C2c3ccc4n[nH]nc4c3C[C@@]2(Cc2ccccc2)CCC1=O ZINC000034633843 202274195 /nfs/dbraw/zinc/27/41/95/202274195.db2.gz IZXPVMNCUBQKMG-NRFANRHFSA-N 0 0 329.403 3.880 1 30 EHEFRN CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccccc2Cl)cc1 ZINC000028646497 212629922 /nfs/dbraw/zinc/62/99/22/212629922.db2.gz DPSDRJPVJUPOJU-UHFFFAOYSA-N 0 0 348.837 3.845 1 30 EHEFRN CC(C)c1csc(C2N=NC(=S)N2N=Cc2ccccc2)n1 ZINC000049112297 202617274 /nfs/dbraw/zinc/61/72/74/202617274.db2.gz LDZSDDUXDSVCDT-LZYBPNLTSA-N 0 0 329.454 3.696 1 30 EHEFRN C[C@H]1OCC[C@H]1Sc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32 ZINC000071295333 203090743 /nfs/dbraw/zinc/09/07/43/203090743.db2.gz MHPJAEWEVSPYJK-MEBBXXQBSA-N 0 0 346.411 3.870 1 30 EHEFRN COC[C@@H](C)N/C(=N\O)c1cccnc1Oc1ccc(C(C)C)cc1 ZINC000072185282 203183260 /nfs/dbraw/zinc/18/32/60/203183260.db2.gz SDPWGNILDSIGKC-CQSZACIVSA-N 0 0 343.427 3.758 1 30 EHEFRN CCOC1=C(OCC)C(=O)c2cc3c(cc2C1=O)CCCC3(C)C ZINC000096914026 203900729 /nfs/dbraw/zinc/90/07/29/203900729.db2.gz UWAOFISELDUZCC-UHFFFAOYSA-N 0 0 328.408 3.964 1 30 EHEFRN CC(=CN=Nc1nnc2c3cccc(C)c3[nH]c2n1)Cc1ccco1 ZINC000102437180 204039034 /nfs/dbraw/zinc/03/90/34/204039034.db2.gz VOEBUYJFBQWIIK-AWRNHSHYSA-N 0 0 332.367 3.860 1 30 EHEFRN O=C1C=C(NCc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 ZINC000103095392 204061617 /nfs/dbraw/zinc/06/16/17/204061617.db2.gz SNBZTMLCNMGXHY-UHFFFAOYSA-N 0 0 331.293 3.758 1 30 EHEFRN COc1ccc(/C(=N\c2ccc(O)cc2)c2ccc(O)cc2O)cc1 ZINC000169310748 206549822 /nfs/dbraw/zinc/54/98/22/206549822.db2.gz UTYBFUSJOXIUIB-QZQOTICOSA-N 0 0 335.359 3.981 1 30 EHEFRN C=CC(C)(C)C(=C)C(=O)Nc1ccccc1I ZINC000005922441 210559430 /nfs/dbraw/zinc/55/94/30/210559430.db2.gz QBZZMYOPOQLMLQ-UHFFFAOYSA-N 0 0 341.192 3.998 1 30 EHEFRN Cc1cccc(C)c1NC(=O)C(=O)[C@@H](C#N)c1ccccc1Cl ZINC000006491222 563569596 /nfs/dbraw/zinc/56/95/96/563569596.db2.gz CUHIGJBJYLULRP-AWEZNQCLSA-N 0 0 326.783 3.772 1 30 EHEFRN C=CCCC[C@@]12C[C@]1(C(=O)OCC)C(=O)Nc1ccc(Cl)cc12 ZINC000038143463 213203923 /nfs/dbraw/zinc/20/39/23/213203923.db2.gz UQFFOMKBELKQIB-ZWKOTPCHSA-N 0 0 333.815 3.839 1 30 EHEFRN C[C@H](NNC(=S)N1CCCCCC1)c1nccc2ccccc21 ZINC000027994159 202162363 /nfs/dbraw/zinc/16/23/63/202162363.db2.gz WZRVEQYVALUKNO-AWEZNQCLSA-N 0 0 328.485 3.962 1 30 EHEFRN C[C@@H](NNC(=S)N1CCCCCC1)c1nccc2ccccc21 ZINC000027994152 202162970 /nfs/dbraw/zinc/16/29/70/202162970.db2.gz WZRVEQYVALUKNO-CQSZACIVSA-N 0 0 328.485 3.962 1 30 EHEFRN CC(C)C[C@@H](Sc1ccccc1Br)C(=O)NCC#N ZINC000028374533 202169976 /nfs/dbraw/zinc/16/99/76/202169976.db2.gz SKNBGUXWWBGBSJ-CYBMUJFWSA-N 0 0 341.274 3.596 1 30 EHEFRN Cn1c2cc(C(F)(F)F)c(C#N)cc2cc1[C@](C)(O)C(F)(F)F ZINC000028818451 202177702 /nfs/dbraw/zinc/17/77/02/202177702.db2.gz AVFATRJANVWECT-LBPRGKRZSA-N 0 0 336.235 3.839 1 30 EHEFRN CC(C)(OC(=O)c1ccc(C#N)cc1)c1cc2ccccc2c(=O)o1 ZINC000036388714 202323877 /nfs/dbraw/zinc/32/38/77/202323877.db2.gz UQELQRFYPPXSBT-UHFFFAOYSA-N 0 0 333.343 3.757 3 30 EHEFRN C[C@@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13 ZINC000036416136 202326355 /nfs/dbraw/zinc/32/63/55/202326355.db2.gz QTYJGYMLVLIZGL-RTKJTKBQSA-N 0 0 330.468 3.853 1 30 EHEFRN COC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)c(Cl)c2)C[C@H]1C ZINC000040875523 202467008 /nfs/dbraw/zinc/46/70/08/202467008.db2.gz KWFVNBHNKBUWIH-XLKFXECMSA-N 0 0 328.195 3.687 1 30 EHEFRN C[C@@H]1OCC[C@@H]1Sc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32 ZINC000071295336 203091494 /nfs/dbraw/zinc/09/14/94/203091494.db2.gz MHPJAEWEVSPYJK-BONVTDFDSA-N 0 0 346.411 3.870 1 30 EHEFRN COc1ccc(Oc2ncccc2/C(=N/O)N2[C@H](C)CC[C@@H]2C)cc1 ZINC000072100987 203163091 /nfs/dbraw/zinc/16/30/91/203163091.db2.gz YNDWGVPZMMDOAX-YKVZZFFCSA-N 0 0 341.411 3.891 1 30 EHEFRN COc1ccc(Oc2ncccc2/C(=N/O)N2CCCCCC2)cc1 ZINC000072184832 203183303 /nfs/dbraw/zinc/18/33/03/203183303.db2.gz JLQJMEZGXJFXSA-UZYVYHOESA-N 0 0 341.411 3.894 1 30 EHEFRN CCOc1ccccc1N=CC1C(=O)OC2(CCCCC2)OC1=O ZINC000101469298 204008501 /nfs/dbraw/zinc/00/85/01/204008501.db2.gz HBKMVOADQUGDLL-XDHOZWIPSA-N 0 0 331.368 3.791 1 30 EHEFRN O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1ccc(O)cc1 ZINC000103204547 204068041 /nfs/dbraw/zinc/06/80/41/204068041.db2.gz DHEOMWMTNRDBPY-ZSOIEALJSA-N 0 0 330.796 3.937 1 30 EHEFRN CCCCCCCCN1C(=O)CCc2cc(-n3cnnc3)ccc21 ZINC000103244175 204068615 /nfs/dbraw/zinc/06/86/15/204068615.db2.gz ZHVDXFUXVWJZQA-UHFFFAOYSA-N 0 0 326.444 3.907 1 30 EHEFRN Brc1ccc(CN=Nc2cnc3ccccc3n2)cc1 ZINC000103257951 204070708 /nfs/dbraw/zinc/07/07/08/204070708.db2.gz UFGIHFRARSDDGT-GIJQJNRQSA-N 0 0 327.185 3.838 1 30 EHEFRN CC1(C)C(=O)C(=O)C[C@]2(C)[C@@H]1CC=C1C[C@@](C)([C@H](O)CO)CC[C@@]12C ZINC000033831275 560088565 /nfs/dbraw/zinc/08/85/65/560088565.db2.gz IHRREYLQKRPIHM-RLVOKJKJSA-N 0 0 348.483 3.540 1 30 biogenic,in-vitro EHEFRN CCOC(=O)c1ccc2c(c1)nc(COc1ccccc1C#N)n2CC ZINC000003313218 1129923507 /nfs/dbraw/zinc/92/35/07/1129923507.db2.gz QQOAGXXUQXUASS-UHFFFAOYSA-N 0 0 349.390 3.684 3 30 EHEFRN COc1c(OC/C=C(\C)CC[C@H]2OC2(C)C)ccc2c1OC(=O)CC2 ZINC000095911284 291001822 /nfs/dbraw/zinc/00/18/22/291001822.db2.gz FGRNNZARQNFDHJ-SICOMBFOSA-N 0 0 346.423 3.830 1 30 biogenic,in-vitro EHEFRN N#C[C@@H]1C(=O)Oc2c3ccccc3ccc2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026674640 202146157 /nfs/dbraw/zinc/14/61/57/202146157.db2.gz UEUSYGSOPNDSDF-ZWKOTPCHSA-N 0 0 344.326 3.939 1 30 EHEFRN O=C1c2cc(Br)ccc2O/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000027192615 202152945 /nfs/dbraw/zinc/15/29/45/202152945.db2.gz OHDFDJFHYCARPR-WDZFZDKYSA-N 0 0 336.097 3.567 1 30 EHEFRN Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4ccccc4o1)C3=CC2=O ZINC000027654135 202158634 /nfs/dbraw/zinc/15/86/34/202158634.db2.gz UBBPLSXYTGHHQQ-YEJXKQKISA-N 0 0 344.370 3.563 1 30 EHEFRN C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4c4oncc4C[C@@]35C)[C@@H]1CC[C@@H]2O ZINC000028014118 202163895 /nfs/dbraw/zinc/16/38/95/202163895.db2.gz SFLURVMKFVJRKJ-PNQSEIDWSA-N 0 0 329.440 3.644 1 30 EHEFRN O=C[C@H]1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1 ZINC000028004425 202164466 /nfs/dbraw/zinc/16/44/66/202164466.db2.gz YVCMDSWDBJQRTR-MRVPVSSYSA-N 0 0 327.188 3.788 1 30 EHEFRN NC(N)=NC(=O)c1cc2c(cccc2-c2ccccc2Cl)s1 ZINC000028524693 202171335 /nfs/dbraw/zinc/17/13/35/202171335.db2.gz OWGUGQGKDJEKSR-UHFFFAOYSA-N 0 0 329.812 3.635 1 30 EHEFRN CC(N=NC(=S)Nc1cc2ccccc2cc1N)c1ccccn1 ZINC000029214670 202183655 /nfs/dbraw/zinc/18/36/55/202183655.db2.gz GGZBAWQGYKHCKY-WSDLNYQXSA-N 0 0 335.436 3.939 1 30 EHEFRN CS/C(=N\C(=O)c1ccc(C)cc1)NC(=O)c1ccc(C)cc1 ZINC000028954671 202179590 /nfs/dbraw/zinc/17/95/90/202179590.db2.gz WAWGTEMQRNVEAU-UHFFFAOYSA-N 0 0 326.421 3.593 1 30 EHEFRN C/C1=C/CC[C@@]2(C)O[C@@H]2C[C@@H]2[C@H](C/C(C)=C\CC1)OC(=O)[C@]21CO1 ZINC000031894929 202212157 /nfs/dbraw/zinc/21/21/57/202212157.db2.gz SWHGBMUHMUIWRO-OYJPSSPESA-N 0 0 332.440 3.701 1 30 EHEFRN COc1cccc(-c2c(C#N)c(=O)oc3c4ccn(C)c4ccc32)c1 ZINC000034028705 202271895 /nfs/dbraw/zinc/27/18/95/202271895.db2.gz LNJMESIDQHNLNX-UHFFFAOYSA-N 0 0 330.343 3.832 1 30 EHEFRN [NH2+]=C(NCC1CCCCC1)c1c(=O)[n-]sc1Nc1ccccc1F ZINC000034802635 202277936 /nfs/dbraw/zinc/27/79/36/202277936.db2.gz CAFSCBMJZJHLFL-UHFFFAOYSA-N 0 0 348.447 3.605 1 30 EHEFRN N#Cc1ccc(-c2ccc([C@@H]3Nc4ccccc4C(=O)N3O)o2)cc1 ZINC000036380702 202323865 /nfs/dbraw/zinc/32/38/65/202323865.db2.gz KUTPFZWXNQRAHY-GOSISDBHSA-N 0 0 331.331 3.774 3 30 EHEFRN Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@@H](O)c1ccc(F)cc1 ZINC000072114695 203163484 /nfs/dbraw/zinc/16/34/84/203163484.db2.gz BKWSZVLVDIRZKT-SFHVURJKSA-N 0 0 334.354 3.621 1 30 EHEFRN Cc1cccc([C@H](O)c2nc(Nc3ccc(C#N)cc3)ncc2C)c1 ZINC000072141418 203168207 /nfs/dbraw/zinc/16/82/07/203168207.db2.gz GWWXQEISUIUEGY-IBGZPJMESA-N 0 0 330.391 3.790 1 30 EHEFRN O/N=C(\NC1CCCC1)c1cccnc1Oc1c(F)cccc1F ZINC000072142736 203168488 /nfs/dbraw/zinc/16/84/88/203168488.db2.gz HVTXYJDOVBPZHN-UHFFFAOYSA-N 0 0 333.338 3.820 1 30 EHEFRN Cc1ccc(Oc2ncccc2/C(=N/O)n2ccnc2)c2c1CCC2 ZINC000072184293 203183596 /nfs/dbraw/zinc/18/35/96/203183596.db2.gz CGGCEIPJWBITCW-PYCFMQQDSA-N 0 0 334.379 3.552 1 30 EHEFRN Cc1ccccc1Cn1ncc(Cl)c([C@@H](C#N)c2ccccc2)c1=O ZINC000073417844 203265348 /nfs/dbraw/zinc/26/53/48/203265348.db2.gz SVUVFDCUKRHGKJ-KRWDZBQOSA-N 0 0 349.821 3.909 1 30 EHEFRN CO/N=C(\c1ccon1)c1ccccc1COc1cccc(F)c1 ZINC000098083818 203984634 /nfs/dbraw/zinc/98/46/34/203984634.db2.gz VRJZNNBVYCINIP-UZYVYHOESA-N 0 0 326.327 3.792 1 30 EHEFRN O=C1Nc2ccc([N+](=O)[O-])cc2C1N=NC(=S)Nc1cccnc1 ZINC000102549404 204040694 /nfs/dbraw/zinc/04/06/94/204040694.db2.gz XOUABXCGDZWGCY-HNENSFHCSA-N 0 0 342.340 3.878 1 30 EHEFRN CCOC(=O)C(C=Nc1ccc(C(F)(F)F)cc1)C(=O)OCC ZINC000101863249 204024521 /nfs/dbraw/zinc/02/45/21/204024521.db2.gz GSAWJVJSOHVCOV-YRLMKZJQSA-N 0 0 331.290 3.777 1 30 EHEFRN CCC[C@@H](S)C1=CC(=C(Br)Br)OC1=O ZINC000103231555 204068569 /nfs/dbraw/zinc/06/85/69/204068569.db2.gz CZUBUGAUDYSYLS-SSDOTTSWSA-N 0 0 342.052 3.527 1 30 EHEFRN CC(C)C#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000013474520 211564924 /nfs/dbraw/zinc/56/49/24/211564924.db2.gz AMGFGFJRZMRLQW-ZDUSSCGKSA-N 0 0 328.246 3.574 1 30 EHEFRN O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2ccco2)cc1 ZINC000066066399 518198066 /nfs/dbraw/zinc/19/80/66/518198066.db2.gz OLGRPHRBQGWIFJ-YCRREMRBSA-N 0 0 349.342 3.839 1 30 EHEFRN C/C=C(\C)C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@@]2(C)[C@@H]1C ZINC000013486068 571702373 /nfs/dbraw/zinc/70/23/73/571702373.db2.gz ITHGBLBTVGSKLJ-CFFLKXHTSA-N 0 0 332.440 3.507 1 30 endogenous,in-man EHEFRN C=CCc1c(O)ccc2c1O[C@H](c1ccc(O)c(OC)c1)CC2=O ZINC000040846045 213392918 /nfs/dbraw/zinc/39/29/18/213392918.db2.gz IDBJILQPORBFKA-KRWDZBQOSA-N 0 0 326.348 3.541 1 30 EHEFRN O=C(C=Cc1ccco1)C1c2cccc(O)c2C(=O)c2c(O)cccc21 ZINC000027557777 202157384 /nfs/dbraw/zinc/15/73/84/202157384.db2.gz BKUFIKDVQNAIMI-MDZDMXLPSA-N 0 0 346.338 3.650 1 30 EHEFRN O=c1c2cccc(C=NNc3ccccc3)c2oc2cc(O)cc(O)c12 ZINC000033960976 202271849 /nfs/dbraw/zinc/27/18/49/202271849.db2.gz PTFQGAZNCHSPNG-NHDPSOOVSA-N 0 0 346.342 3.803 1 30 EHEFRN COC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1(C)C ZINC000040880537 202466273 /nfs/dbraw/zinc/46/62/73/202466273.db2.gz JHOPZRFIZCFQLK-CQSZACIVSA-N 0 0 341.329 3.789 1 30 EHEFRN COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2O ZINC000044386330 201103249 /nfs/dbraw/zinc/10/32/49/201103249.db2.gz RUONQJYGQKYSSL-GTJPDFRWSA-N 0 0 344.451 3.509 1 30 in-vitro EHEFRN O=c1[nH]cccc1[C@@](C#CC1CC1)(OCc1ccccc1)C(F)(F)F ZINC000026847121 201387412 /nfs/dbraw/zinc/38/74/12/201387412.db2.gz MCOWTFYQFKENOA-GOSISDBHSA-N 0 0 347.336 3.763 1 30 EHEFRN COc1ccc(Oc2ncccc2/C(=N/O)N2[C@@H](C)C=C[C@@H]2C)cc1 ZINC000072101003 203162900 /nfs/dbraw/zinc/16/29/00/203162900.db2.gz ZADJLUIWIILUSA-HZMONJRVSA-N 0 0 339.395 3.667 1 30 EHEFRN O=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1n[nH]c(-c2ccccc2)n1 ZINC000073169592 203258313 /nfs/dbraw/zinc/25/83/13/203258313.db2.gz QZWAMYFURBAHNL-SOFGYWHQSA-N 0 0 341.352 3.743 1 30 EHEFRN COc1cc(/C=C/C(=O)/C=C/c2nc3cc(C)ccc3n2C)ccc1O ZINC000073166984 203258768 /nfs/dbraw/zinc/25/87/68/203258768.db2.gz RPPYHBJRSGTTDR-PAQHSLSSSA-N 0 0 348.402 3.892 1 30 EHEFRN COc1ccccc1NC1=C(Cl)C(=O)O[C@@H]1OC(=O)c1ccco1 ZINC000101858044 204023657 /nfs/dbraw/zinc/02/36/57/204023657.db2.gz XHTYHOWDOHUOQN-HZGBGQKMSA-N 0 0 349.726 3.540 1 30 EHEFRN COc1ccc2c(/C=C3\Oc4cc(C)ccc4C3=O)cc(=O)oc2c1 ZINC000103299793 204073463 /nfs/dbraw/zinc/07/34/63/204073463.db2.gz HUWKKNIUQMSTQT-LSCVHKIXSA-N 0 0 334.327 3.726 1 30 EHEFRN 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CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C2=CO1 ZINC000008860624 211011901 /nfs/dbraw/zinc/01/19/01/211011901.db2.gz DFLRUMRQZKFKRX-HXUWFJFHSA-N 0 0 344.407 3.545 3 30 EHEFRN C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)CCC(=O)[C@]3(C)O[C@@H]3C[C@@H]12 ZINC000169358449 526892147 /nfs/dbraw/zinc/89/21/47/526892147.db2.gz ILCUERQVXPYPHC-FWCSUGEFSA-N 0 0 330.424 3.668 1 30 EHEFRN CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccccc2O)CC1 ZINC000169312742 528122773 /nfs/dbraw/zinc/12/27/73/528122773.db2.gz OBZJHVNOUSCJSX-UZUMKDMXSA-N 0 0 331.485 3.715 1 30 EHEFRN C=C(C)[C@H]1Cc2c(cc3occ(-c4ccc(O)cc4)c(O)c-3c2=O)O1 ZINC000032296427 560089292 /nfs/dbraw/zinc/08/92/92/560089292.db2.gz CQXOSSCKEFRIBR-OAHLLOKOSA-N 0 0 336.343 3.751 1 30 biogenic,in-vitro EHEFRN CC(C)c1cc(C=O)c2c(c1O)OC(=O)[C@H]1C(C)(C)CCC[C@@]21C=O ZINC000014689346 571720281 /nfs/dbraw/zinc/72/02/81/571720281.db2.gz VBEKTSBYXBBXEO-FXAWDEMLSA-N 0 0 344.407 3.510 1 30 endogenous,in-man EHEFRN CC(C)S(=O)(=O)NC[C@@H](C)C1CCC(c2ccc(C#N)cc2)CC1 ZINC000049784929 581099225 /nfs/dbraw/zinc/09/92/25/581099225.db2.gz AIALBPYHYGYYRB-LSJNQWAISA-N 0 0 348.512 3.796 1 30 EHEFRN CC(=O)c1cccc(N=CC2C(=O)OC3(CCCCC3)OC2=O)c1 ZINC000101623158 219146595 /nfs/dbraw/zinc/14/65/95/219146595.db2.gz UENNKHCDCZPRTN-YBFXNURJSA-N 0 0 329.352 3.595 1 30 EHEFRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](CC[C@H](C)OC(=O)/C=C/C=C/C)[C@@H]3C[C@H]12 ZINC000103202747 219269088 /nfs/dbraw/zinc/26/90/88/219269088.db2.gz WMYVDZJPYCXCSJ-KMHBBNCASA-N 0 0 344.451 3.975 1 30 EHEFRN CC1=CC(=O)CC2=C[C@@H](OC2=O)[C@@H](C(C)C)CC(=O)C(C)=CCC1 ZINC000040422273 213301254 /nfs/dbraw/zinc/30/12/54/213301254.db2.gz SLQVZPZHWRKZDO-FDOBWXEGSA-N 0 0 330.424 3.715 1 30 EHEFRN CCCCCCCCCCCCCC[C@@H](O)[C@@]1(O)C(=O)C=C[C@@H]1O ZINC000095912270 291000097 /nfs/dbraw/zinc/00/00/97/291000097.db2.gz KTGDBJGIJSOKMB-HBFSDRIKSA-N 0 0 340.504 3.669 1 30 biogenic,in-vitro EHEFRN C[C@@H]1C[C@H]2CC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O ZINC000095919021 291002974 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CCC[C@@]1(CC(=O)OCC)OCCc2c1[nH]c1c2c(C#N)ccc1C ZINC000013586492 211587577 /nfs/dbraw/zinc/58/75/77/211587577.db2.gz HRFANORJFZGBMH-FQEVSTJZSA-N 0 0 340.423 3.869 1 30 EHEFRN CC(C)c1cc(C=O)c2c(c1O)OC(=O)[C@@]21CCCC(C)(C)[C@@H]1C=O ZINC000012153901 211309543 /nfs/dbraw/zinc/30/95/43/211309543.db2.gz JBWRHBJFAVSAMJ-VBKZILBWSA-N 0 0 344.407 3.510 1 30 endogenous,in-man EHEFRN CC(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1 ZINC000066080083 215007348 /nfs/dbraw/zinc/00/73/48/215007348.db2.gz JXSWWEQWZBJLIP-YCRREMRBSA-N 0 0 339.391 3.979 1 30 EHEFRN CCC(=O)C1=CCCC[C@H]1S(=O)(=O)Cc1ccc(F)cc1Cl ZINC000040861361 213395309 /nfs/dbraw/zinc/39/53/09/213395309.db2.gz IYUCIZFRZDVULX-MRXNPFEDSA-N 0 0 344.835 3.852 1 30 EHEFRN C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2 ZINC000034384120 212977727 /nfs/dbraw/zinc/97/77/27/212977727.db2.gz LOZNAQDBHKVLRN-UHFFFAOYSA-N 0 0 332.794 3.561 1 30 EHEFRN Cc1ccc([C@H](O)c2nc(Nc3ccc(C#N)cc3)ncc2C)cc1 ZINC000072114475 216011042 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O=C(/C(=N\N=C\c1ccc(O)c(O)c1)c1ccccc1)c1ccccc1 ZINC000003232483 527592705 /nfs/dbraw/zinc/59/27/05/527592705.db2.gz PTPHBFWUIVDPAV-IPHSUPRDSA-N 0 0 344.370 3.804 1 30 EHEFRN CC(C)[C@]1(O)C=C(CC[C@H]2[C@@]3(C)CCC[C@]2(C)OC3=O)C(=O)CC1 ZINC000095912191 560057408 /nfs/dbraw/zinc/05/74/08/560057408.db2.gz MRXHCXQHTLIGHC-OJAHFUOMSA-N 0 0 334.456 3.565 1 30 biogenic,in-vitro EHEFRN CC(C)C1=CC2=C[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)C2C(=O)C1=O ZINC000049110616 571764507 /nfs/dbraw/zinc/76/45/07/571764507.db2.gz CYJLXXSGOZGYMC-VOWSPCBNSA-N 0 0 328.408 3.642 1 30 endogenous,in-man EHEFRN COc1nc2nc3c(c(N)c2c(-c2ccccc2)c1C#N)CCCC3 ZINC000066252177 215026156 /nfs/dbraw/zinc/02/61/56/215026156.db2.gz REKIKIBCVHTJKU-UHFFFAOYSA-N 0 0 330.391 3.638 1 30 EHEFRN O/N=C1/CCc2cc(Nc3c(-c4ccco4)nc4cnccn43)ccc21 ZINC000102821930 219232668 /nfs/dbraw/zinc/23/26/68/219232668.db2.gz LZPSLZSVBUUWRV-HAHDFKILSA-N 0 0 345.362 3.857 1 30 EHEFRN CCC[C@H](S)C1=CC(=C(Br)Br)OC1=O ZINC000103231553 219273263 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CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCOC(C)=O)OC(C)=O ZINC000013835250 211648088 /nfs/dbraw/zinc/64/80/88/211648088.db2.gz WXSAEKWPSCLCGV-RCGOMSPISA-N 0 0 342.435 3.737 1 30 EHEFRN CN(C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000013759940 211633779 /nfs/dbraw/zinc/63/37/79/211633779.db2.gz SBYCBHGICFOMGP-PXQJOHHUSA-N 0 0 329.484 3.975 1 30 EHEFRN CC(=O)c1sc(N=NCc2ccc(Cl)cc2Cl)nc1C ZINC000096937528 218903008 /nfs/dbraw/zinc/90/30/08/218903008.db2.gz ZEDHGYXLWKHHBR-OMCISZLKSA-N 0 0 328.224 3.829 1 30 EHEFRN Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@@](C)(O)c1ccc(F)cc1 ZINC000169310977 226240548 /nfs/dbraw/zinc/24/05/48/226240548.db2.gz CDSLBGNSEUSWFF-FQEVSTJZSA-N 0 0 348.381 3.795 1 30 EHEFRN C=C1C(=O)O[C@H]2/C=C(/C)C[C@@H]3C=C(CC/C=C(/C)CC[C@@H]12)C(=O)O3 ZINC000137467226 526892108 /nfs/dbraw/zinc/89/21/08/526892108.db2.gz KTYZKXFERQUCPX-HEHMJTFNSA-N 0 0 328.408 3.793 1 30 EHEFRN CCCCn1cc(C=CC(=O)C=C(O)C(=O)OCC)c2ccccc21 ZINC000101704897 219157981 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CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2)C[C@@H]1c1ccccc1 ZINC000037638278 213161845 /nfs/dbraw/zinc/16/18/45/213161845.db2.gz HFCZIDGYYHKFCI-UYAOXDASSA-N 0 0 335.403 3.918 1 30 EHEFRN CC(=O)Nc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1 ZINC000036382277 213092469 /nfs/dbraw/zinc/09/24/69/213092469.db2.gz JPBNQHRXTIAVIH-QGZVFWFLSA-N 0 0 349.386 3.904 3 30 EHEFRN CC1(C)C(=O)N(C2CCCCCC2)C[C@H]1COc1ccc(C#N)cn1 ZINC000036286273 213081837 /nfs/dbraw/zinc/08/18/37/213081837.db2.gz IIOIWTHGGFXVPM-INIZCTEOSA-N 0 0 341.455 3.539 1 30 EHEFRN N#Cc1ccc(-c2oc3ccccc3c(=O)c2Cn2ccnc2)cc1 ZINC000036088224 213062136 /nfs/dbraw/zinc/06/21/36/213062136.db2.gz IOBDYJIIOAQKGQ-UHFFFAOYSA-N 0 0 327.343 3.576 1 30 in-vivo EHEFRN CC(C)COc1ncccc1/C(=N/O)N1CC[C@H]2CCCC[C@@H]2C1 ZINC000072180823 216066596 /nfs/dbraw/zinc/06/65/96/216066596.db2.gz YUVOPEGADDBOET-NGSWGXEISA-N 0 0 331.460 3.764 1 30 EHEFRN Cc1ccc(Oc2ncccc2/C(=N/O)NC(C)C)c2c1CCC2 ZINC000072185144 216067697 /nfs/dbraw/zinc/06/76/97/216067697.db2.gz 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COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)N1CCCC1 ZINC000072103067 216008167 /nfs/dbraw/zinc/00/81/67/216008167.db2.gz OZIFLKSGBODQFP-UZYVYHOESA-N 0 0 341.411 3.731 1 30 EHEFRN CCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1 ZINC000072184157 216066872 /nfs/dbraw/zinc/06/68/72/216066872.db2.gz OPJSKZRTMIEYEO-UHFFFAOYSA-N 0 0 327.391 3.612 1 30 EHEFRN COc1cccc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c12 ZINC000015934058 211870335 /nfs/dbraw/zinc/87/03/35/211870335.db2.gz RSDCCDQDEKHOBB-UHFFFAOYSA-N 0 0 327.339 3.750 3 30 EHEFRN CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(C(C)C)cc2)s1 ZINC000012339883 211352371 /nfs/dbraw/zinc/35/23/71/211352371.db2.gz CRFCLEJUCYEXTF-ZDUSSCGKSA-N 0 0 328.437 3.935 1 30 EHEFRN CCCc1nnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12 ZINC000095579626 218439662 /nfs/dbraw/zinc/43/96/62/218439662.db2.gz FUYBRODSYMQDNF-UHFFFAOYSA-N 0 0 345.450 3.937 1 30 EHEFRN C=CCc1cc2c3c(c1O)-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4 ZINC000169307286 527246049 /nfs/dbraw/zinc/24/60/49/527246049.db2.gz QRFXBFJZNPSLQZ-INIZCTEOSA-N 0 0 335.403 3.602 1 30 EHEFRN C=CCc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4 ZINC000169307289 527246640 /nfs/dbraw/zinc/24/66/40/527246640.db2.gz VASUSDPDLHDKFQ-QGZVFWFLSA-N 0 0 349.430 3.905 1 30 EHEFRN C=C(c1c(OC)cc(O)c2c1oc1c(O)c(O)ccc1c2=O)C(C)C ZINC000014829008 560226971 /nfs/dbraw/zinc/22/69/71/560226971.db2.gz NSYLWTGDDXBREV-UHFFFAOYSA-N 0 0 342.347 3.741 1 30 in-vitro EHEFRN C=CC(C)(C)c1cc(O)c(OC)c2c1oc1c(O)cccc1c2=O ZINC000015258154 560229763 /nfs/dbraw/zinc/22/97/63/560229763.db2.gz UVQCHQLUHFTVDQ-UHFFFAOYSA-N 0 0 326.348 3.830 1 30 biogenic,in-vitro EHEFRN C=CCc1ccc(O[C@@H](C)[C@H](O)c2ccc(O)c(OC)c2)c(OC)c1 ZINC000013311489 574413103 /nfs/dbraw/zinc/41/31/03/574413103.db2.gz PDALBPBLFWHDRD-RBZFPXEDSA-N 0 0 344.407 3.639 1 30 endogenous,in-man EHEFRN C[C@@H](NC1=CC(=O)C(N[C@H](C)c2ccccc2)=CC1=O)c1ccccc1 ZINC000103214702 219271228 /nfs/dbraw/zinc/27/12/28/219271228.db2.gz QVLDVRKHVHOSLY-HZPDHXFCSA-N 0 0 346.430 3.608 1 30 EHEFRN Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(C#N)cc1 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344.451 3.975 1 30 EHEFRN C=CCOc1cc(N2C(=O)C3=C(CCCC3)[C@H]2O)c(F)cc1Cl ZINC000103208645 219270600 /nfs/dbraw/zinc/27/06/00/219270600.db2.gz SVIBAYBSDBMSFD-MRXNPFEDSA-N 0 0 337.778 3.580 1 30 EHEFRN CC1(C)CN(c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2)C1 ZINC000103251611 219275736 /nfs/dbraw/zinc/27/57/36/219275736.db2.gz YSGJDZUBEJPAQY-GUDVDZBRSA-N 0 0 336.435 3.535 1 30 EHEFRN O=C1c2ccccc2S(=O)C(c2ccccc2)=C1Br ZINC000001660435 209777820 /nfs/dbraw/zinc/77/78/20/209777820.db2.gz PRRUTZLYWDIZDZ-UHFFFAOYSA-N 0 0 333.206 3.754 1 30 EHEFRN COc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)cn1 ZINC000036388285 213093646 /nfs/dbraw/zinc/09/36/46/213093646.db2.gz YUNKRMLFLAFVGK-OAHLLOKOSA-N 0 0 339.391 3.638 3 30 EHEFRN CC1=C(OCC(=O)c2ccc(Cl)cc2)c2ccccc2C(=O)C1=O ZINC000072111056 216010626 /nfs/dbraw/zinc/01/06/26/216010626.db2.gz KCEWQVGOLRAORV-UHFFFAOYSA-N 0 0 340.762 3.736 1 30 EHEFRN Cc1cc(C)c(Nc2ccc(=O)n(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000072118475 216012170 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N#Cc1sc2nc(N)c(C#N)c(-c3ccccc3Cl)c2c1N ZINC000095595974 218443595 /nfs/dbraw/zinc/44/35/95/218443595.db2.gz ZYCDWPCMXHYGRS-UHFFFAOYSA-N 0 0 325.784 3.524 1 30 in-vitro EHEFRN C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@@H]12 ZINC000096900422 218896637 /nfs/dbraw/zinc/89/66/37/218896637.db2.gz FGMVUGQMSRSYDL-IDFNOMCBSA-N 0 0 332.440 3.747 1 30 EHEFRN CCC(=[NH+]Cc1ccccc1)C1=C([O-])[C@H](C(=O)OC)C(C)(C)CC1=O ZINC000004756705 210272807 /nfs/dbraw/zinc/27/28/07/210272807.db2.gz VFKNCFQCOGLICZ-RHTHQAGFSA-N 0 0 343.423 3.638 1 30 EHEFRN C/C=C(/C)C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C ZINC000033833280 560088104 /nfs/dbraw/zinc/08/81/04/560088104.db2.gz ITHGBLBTVGSKLJ-QQHQXAERSA-N 0 0 332.440 3.507 1 30 biogenic,in-vitro EHEFRN C=CC(C)(C)c1cc(O)c(OC)c2c1oc1c(O)ccc(O)c1c2=O ZINC000015121020 560228790 /nfs/dbraw/zinc/22/87/90/560228790.db2.gz QRIMPNRPTNBDIP-UHFFFAOYSA-N 0 0 342.347 3.535 1 30 in-vitro EHEFRN CCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1 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COc1ccc(/C=C(\F)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000040576516 213354182 /nfs/dbraw/zinc/35/41/82/213354182.db2.gz PPYTZODAJPTAQT-DHDCSXOGSA-N 0 0 346.354 3.914 1 30 EHEFRN C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](OC(=O)C=C(C)C)C[C@@H]3C(=C)CC[C@@H]12 ZINC000040409495 213300607 /nfs/dbraw/zinc/30/06/07/213300607.db2.gz CEKDWOBPPFOCDL-MGGVOPSTSA-N 0 0 328.408 3.505 1 30 EHEFRN C=C(C)c1cc2cc3c(cc2o1)OC[C@@]1(O)c2ccc(O)cc2O[C@@H]31 ZINC000037539089 213154328 /nfs/dbraw/zinc/15/43/28/213154328.db2.gz KHFZEHXVYWEIHZ-VQTJNVASSA-N 0 0 336.343 3.885 1 30 EHEFRN C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3/C(=N/O)C[C@]12C ZINC000036386604 213093810 /nfs/dbraw/zinc/09/38/10/213093810.db2.gz CVXAFNPPFCWCEW-UQRYWTOGSA-N 0 0 349.515 3.827 3 30 EHEFRN CCCCCCCCCc1ccc(C[NH2+]C[C@H](O)CC(=O)[O-])cc1 ZINC000036178200 213074432 /nfs/dbraw/zinc/07/44/32/213074432.db2.gz RNDCUJZLFBWJHF-LJQANCHMSA-N 0 0 335.488 3.905 1 30 EHEFRN Cc1nccn1/C(=N\O)c1ccnc(Oc2ccc(Cl)cc2)c1 ZINC000072102742 216008301 /nfs/dbraw/zinc/00/83/01/216008301.db2.gz OTERZDGZZZEPEP-SILNSSARSA-N 0 0 328.759 3.716 1 30 EHEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(C)=O)CC[C@H]23)C[C@H](O)C[C@@H]1O ZINC000028756666 212633594 /nfs/dbraw/zinc/63/35/94/212633594.db2.gz FHZGCRJITJMPKK-HLALORLXSA-N 0 0 330.468 3.716 1 30 EHEFRN COc1ccc([C@@H]2[C@@H](C#N)c3ccccc3C(=N)C2(C#N)C#N)cc1 ZINC000169295756 226238524 /nfs/dbraw/zinc/23/85/24/226238524.db2.gz UHRDWAYOAGFPRW-ZWKOTPCHSA-N 0 0 326.359 3.501 1 30 EHEFRN Cc1ccc(/C(=N/O)N2[C@H](C)CCC[C@@H]2C)c(Oc2cccnc2)n1 ZINC000101810602 219166070 /nfs/dbraw/zinc/16/60/70/219166070.db2.gz GIIAAQNCPOQNGD-WCGUBKJWSA-N 0 0 340.427 3.976 1 30 EHEFRN N#CCCN(C(=S)NC(=O)C1CCCCC1)c1ccccc1F ZINC000003313633 210004856 /nfs/dbraw/zinc/00/48/56/210004856.db2.gz QOCZTSYQWBINGU-UHFFFAOYSA-N 0 0 333.432 3.527 3 30 EHEFRN C=C[C@@H]1CCC2=C(C1)C(=O)C[C@@H]1[C@@](C)(CC(=O)OC)[C@@H](O)CC[C@]21C ZINC000095912013 290997829 /nfs/dbraw/zinc/99/78/29/290997829.db2.gz WTIMIXZDIJMGHL-YXKLBFGUSA-N 0 0 346.467 3.589 1 30 biogenic,in-vitro EHEFRN C#CCn1cc(/C=C2/c3ccccc3N(CC#C)C2=O)c2ccccc21 ZINC000072106776 216009105 /nfs/dbraw/zinc/00/91/05/216009105.db2.gz SZXXIKQPJHXISC-HKWRFOASSA-N 0 0 336.394 3.795 1 30 EHEFRN Cc1ccc(/C(=N/O)N2CCCC2)c(Oc2ccc(F)c(F)c2)n1 ZINC000072181031 216066599 /nfs/dbraw/zinc/06/65/99/216066599.db2.gz OEFZFTBPEIHMJD-PGMHBOJBSA-N 0 0 333.338 3.692 1 30 EHEFRN Cc1ccc(Oc2ncccc2/C(=N/O)N2CCCC2)c2c1CCC2 ZINC000072180636 216065982 /nfs/dbraw/zinc/06/59/82/216065982.db2.gz TZCKSQRWEVFQDJ-QOCHGBHMSA-N 0 0 337.423 3.903 1 30 EHEFRN O/N=C(/c1cccnc1Oc1ccc(Cl)cc1)N1CCSCC1 ZINC000072181452 216067454 /nfs/dbraw/zinc/06/74/54/216067454.db2.gz BYVRSJBXAIPHAF-CYVLTUHYSA-N 0 0 349.843 3.712 1 30 EHEFRN CC1(C)C(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000026643555 212528315 /nfs/dbraw/zinc/52/83/15/212528315.db2.gz BIKVSCVPZGXPRO-UHFFFAOYSA-N 0 0 344.407 3.749 1 30 EHEFRN O=C1c2ccccc2C(=O)C(N2CCCCC2)=C1NC1CCCCC1 ZINC000022340749 212292107 /nfs/dbraw/zinc/29/21/07/212292107.db2.gz HSPGAHSWVPWGII-UHFFFAOYSA-N 0 0 338.451 3.685 1 30 EHEFRN C=C1C(=O)O[C@H](c2ccoc2)C[C@@H]1[C@@]1(C)CCC[C@]2(C)C(=O)OC[C@H]21 ZINC000006442137 210634562 /nfs/dbraw/zinc/63/45/62/210634562.db2.gz XDJOYTCNWGGBMI-DAELLWKTSA-N 0 0 344.407 3.810 1 30 EHEFRN C/C(=N/O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118930272 221205457 /nfs/dbraw/zinc/20/54/57/221205457.db2.gz APPUXDKAIYXQHD-FBFKJNASSA-N 0 0 347.499 3.891 1 30 EHEFRN CCCCCCCCNc1cc(C)nc2c(C(=O)OCC)cnn21 ZINC000169321660 528130786 /nfs/dbraw/zinc/13/07/86/528130786.db2.gz IGDSRJLTNOMBNP-UHFFFAOYSA-N 0 0 332.448 3.987 1 30 EHEFRN O=c1oc2ccccc2cc1-c1nnc(/N=C/c2cccc(F)c2)o1 ZINC000098083380 219081020 /nfs/dbraw/zinc/08/10/20/219081020.db2.gz CWOIBVFBEMVNPJ-KEBDBYFISA-N 0 0 335.294 3.733 1 30 EHEFRN CCOC1=C(Sc2ccc(O)cc2)C(=O)c2ccccc2C1=O ZINC000098084388 219081229 /nfs/dbraw/zinc/08/12/29/219081229.db2.gz NWGNBMQDXLBFAM-UHFFFAOYSA-N 0 0 326.373 3.812 1 30 EHEFRN COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O ZINC000003916696 210093582 /nfs/dbraw/zinc/09/35/82/210093582.db2.gz HRKYCRIVTWSVJU-QMPRRMGGSA-N 0 0 330.380 3.659 1 30 EHEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(Cl)cc2)[C@@H]1O ZINC000003776861 210074874 /nfs/dbraw/zinc/07/48/74/210074874.db2.gz CTSKGNMHCOWQTA-SJORKVTESA-N 0 0 328.799 3.897 1 30 EHEFRN Brc1cccc(CN=Nc2cnc3ccccc3n2)c1 ZINC000103257948 219277932 /nfs/dbraw/zinc/27/79/32/219277932.db2.gz FKRGTMKLMURBSJ-GIJQJNRQSA-N 0 0 327.185 3.838 1 30 EHEFRN C/C(=N\NC(=S)Nc1ncc(C2CCC2)o1)c1ccc(C)cc1 ZINC000040762338 213384684 /nfs/dbraw/zinc/38/46/84/213384684.db2.gz SJCGQERBMDRREL-UDWIEESQSA-N 0 0 328.441 3.961 1 30 EHEFRN COc1cc2nc3occc3c(OC)c2cc1OC[C@H]1OC1(C)C ZINC000015222511 291002536 /nfs/dbraw/zinc/00/25/36/291002536.db2.gz QNBSHIXWTBEZSA-OAHLLOKOSA-N 0 0 329.352 3.554 1 30 biogenic,in-vitro EHEFRN COc1cc(O)c(Br)cc1/C=C/C(=O)c1cccc(N)c1 ZINC000071340880 215763648 /nfs/dbraw/zinc/76/36/48/215763648.db2.gz QBNJPHREIZHCJV-AATRIKPKSA-N 0 0 348.196 3.642 1 30 EHEFRN COc1ccc(Oc2ncccc2/C(=N/O)N2[C@H](C)CC[C@H]2C)cc1 ZINC000072100989 216008342 /nfs/dbraw/zinc/00/83/42/216008342.db2.gz YNDWGVPZMMDOAX-DFWOMYATSA-N 0 0 341.411 3.891 1 30 EHEFRN COC(=O)c1cn(-c2ccc(C)c(C)c2)c2c1C(=O)C(C)=C(C)C2=O ZINC000028817970 212638238 /nfs/dbraw/zinc/63/82/38/212638238.db2.gz MYIPRURGBYYGNY-UHFFFAOYSA-N 0 0 337.375 3.596 1 30 EHEFRN C[C@](Cc1ccccc1)(C(=O)NO)C(=O)Nc1cccc2ccccc21 ZINC000013780632 211637381 /nfs/dbraw/zinc/63/73/81/211637381.db2.gz NIDVHWYOCOCSER-OAQYLSRUSA-N 0 0 348.402 3.533 1 30 EHEFRN C=C1C(=O)O[C@H]2[C@@H]3O[C@@](C)(CC/C=C(\C)CCC[C@@H]2C)[C@H](O)C[C@@H]13 ZINC000005845218 210546641 /nfs/dbraw/zinc/54/66/41/210546641.db2.gz HTFJCLBNRQBUKL-MPWUPMOYSA-N 0 0 334.456 3.539 1 30 EHEFRN Cc1cccc(C)c1NC(=O)C(=O)[C@H](C#N)c1ccccc1Cl ZINC000001851212 563414420 /nfs/dbraw/zinc/41/44/20/563414420.db2.gz CUHIGJBJYLULRP-CQSZACIVSA-N 0 0 326.783 3.772 1 30 EHEFRN C=CCc1ccc(O[C@H](C)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1 ZINC000013311497 574413120 /nfs/dbraw/zinc/41/31/20/574413120.db2.gz PDALBPBLFWHDRD-ZUOKHONESA-N 0 0 344.407 3.639 1 30 endogenous,in-man EHEFRN COc1cccc(Oc2cc(Cn3ccnc3)ccc2C#N)c1OC ZINC000000023675 581100228 /nfs/dbraw/zinc/10/02/28/581100228.db2.gz KISBCVMWQAXCRV-UHFFFAOYSA-N 0 0 335.363 3.613 1 30 EHEFRN COc1cccc(NC(=S)N/N=C/c2ccc3ccccc3n2)c1 ZINC000049783902 214031570 /nfs/dbraw/zinc/03/15/70/214031570.db2.gz IIUNOOJQMPQXCX-XDHOZWIPSA-N 0 0 336.420 3.564 1 30 EHEFRN CC(C)C1=C(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2C(=O)C1=O ZINC000101040006 219114595 /nfs/dbraw/zinc/11/45/95/219114595.db2.gz QTXQNOWOARADNP-UHFFFAOYSA-N 0 0 336.347 3.839 1 30 EHEFRN Cc1cccc(NC2=C(Cl)C(=O)O[C@H]2NC(=O)c2ccccc2)c1 ZINC000101488557 219128824 /nfs/dbraw/zinc/12/88/24/219128824.db2.gz KTEPDAONDWUZHQ-FABDANFUSA-N 0 0 342.782 3.820 1 30 EHEFRN CCC(C)(C)N=C(NC#N)Nc1cc(F)cc(Br)c1 ZINC000003920521 210094813 /nfs/dbraw/zinc/09/48/13/210094813.db2.gz MLVZJYDSMONQFZ-UHFFFAOYSA-N 0 0 327.201 3.615 1 30 EHEFRN C#C[C@]1(O)C[C@H](OC)[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C ZINC000066260107 215029338 /nfs/dbraw/zinc/02/93/38/215029338.db2.gz RDAULMRPKKJPAN-BTOHRNCKSA-N 0 0 340.463 3.541 1 30 EHEFRN C[C@@H](NC1=CC(=O)C(N[C@@H](C)c2ccccc2)=CC1=O)c1ccccc1 ZINC000103214698 219271782 /nfs/dbraw/zinc/27/17/82/219271782.db2.gz QVLDVRKHVHOSLY-IYBDPMFKSA-N 0 0 346.430 3.608 1 30 EHEFRN C=CCc1c(O)ccc2c1O[C@@H](c1ccc(O)c(OC)c1)CC2=O ZINC000040846047 213393681 /nfs/dbraw/zinc/39/36/81/213393681.db2.gz IDBJILQPORBFKA-QGZVFWFLSA-N 0 0 326.348 3.541 1 30 EHEFRN CO[C@@H]1O[C@@H]2CC(C)=CC(=O)C=C(C)CC[C@@H]3CC[C@@]14O[C@@]24C3(C)C ZINC000040845777 213393407 /nfs/dbraw/zinc/39/34/07/213393407.db2.gz FMTANTPNGSBYEU-DCCHPRKESA-N 0 0 346.467 3.947 1 30 EHEFRN N#CCc1ccc(NC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000040391098 213296524 /nfs/dbraw/zinc/29/65/24/213296524.db2.gz RVWPFWZIDMKIMR-ZPUQHVIOSA-N 0 0 332.359 3.689 1 30 EHEFRN CO[C@@H](CCc1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 ZINC000013378206 291001100 /nfs/dbraw/zinc/00/11/00/291001100.db2.gz ZTJBEIASUZSOPG-YLZBSDIZSA-N 0 0 326.392 3.718 1 30 biogenic,in-vitro EHEFRN O=C(NO)c1cc2ccn(Cc3cccc(Cl)c3Cl)c2cn1 ZINC000038821602 213226755 /nfs/dbraw/zinc/22/67/55/213226755.db2.gz QMSGGUXWPGJQPA-UHFFFAOYSA-N 0 0 336.178 3.510 1 30 EHEFRN Cc1cc([C@@H](O)c2ccc(F)cc2)nc(Nc2ccc(C#N)cc2)n1 ZINC000072116588 216012154 /nfs/dbraw/zinc/01/21/54/216012154.db2.gz GBQLJVVWWHJZCS-SFHVURJKSA-N 0 0 334.354 3.621 1 30 EHEFRN C=C(CCC=C(C)C)[C@H](CO)N(O)c1ccc(Br)cn1 ZINC000073198847 216361871 /nfs/dbraw/zinc/36/18/71/216361871.db2.gz KBIPEXZYZMLTNA-AWEZNQCLSA-N 0 0 341.249 3.703 1 30 EHEFRN Cn1cccc1S(=O)(=O)Cc1ccccc1/N=C/c1ccccc1 ZINC000095552071 218435061 /nfs/dbraw/zinc/43/50/61/218435061.db2.gz MZPPEUXKPFMFFP-XSFVSMFZSA-N 0 0 338.432 3.750 1 30 EHEFRN C=CCc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4 ZINC000169307288 527246333 /nfs/dbraw/zinc/24/63/33/527246333.db2.gz VASUSDPDLHDKFQ-KRWDZBQOSA-N 0 0 349.430 3.905 1 30 EHEFRN C=CC[C@]1(c2ccc(OC)cc2)Oc2ccccc2C2=NCCN=C21 ZINC000066167090 215019388 /nfs/dbraw/zinc/01/93/88/215019388.db2.gz OWJGKAURTRMSQS-OAQYLSRUSA-N 0 0 332.403 3.803 1 30 EHEFRN O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2nc(C3CC3)cnc2c1 ZINC000103251546 219275144 /nfs/dbraw/zinc/27/51/44/219275144.db2.gz WYVWIUYMWGVWCO-VAMGGRTRSA-N 0 0 345.402 3.510 1 30 EHEFRN C=C(C)COC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000103289718 219284313 /nfs/dbraw/zinc/28/43/13/219284313.db2.gz WESFRWSNWZGRQB-GFCCVEGCSA-N 0 0 326.227 3.961 1 30 EHEFRN C=CCc1c(O)cc(O)c2c1O[C@@H](c1ccc(OC)cc1)CC2=O ZINC000040863937 213394432 /nfs/dbraw/zinc/39/44/32/213394432.db2.gz KUXKVFSYWPKHRQ-QGZVFWFLSA-N 0 0 326.348 3.541 1 30 EHEFRN COc1ccc(-c2c(C)c(C#N)c(N)c(C#N)c2SC)c(OC)c1 ZINC000040763095 213384126 /nfs/dbraw/zinc/38/41/26/213384126.db2.gz VLOMWCMHBJJEHZ-UHFFFAOYSA-N 0 0 339.420 3.727 1 30 EHEFRN N#C[C@]12CC[C@H](CCCC1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 ZINC000040614186 213358286 /nfs/dbraw/zinc/35/82/86/213358286.db2.gz RBMHENINWAAZET-LEWSCRJBSA-N 0 0 344.889 3.542 1 30 EHEFRN C=C1C(=O)O[C@@H]2[C@H]1C[C@@H]1O[C@@H]2[C@H](C)CCC/C(C)=C\CC[C@@]1(C)O ZINC000017105175 211953959 /nfs/dbraw/zinc/95/39/59/211953959.db2.gz RFCBIORAGZWLAM-ALFWTJOUSA-N 0 0 334.456 3.539 1 30 EHEFRN O=C1Nc2ccc(F)cc2[C@](C#Cc2ccoc2)(C(F)(F)F)O1 ZINC000006567503 210655565 /nfs/dbraw/zinc/65/55/65/210655565.db2.gz GMFUVFBPCXHIBM-CQSZACIVSA-N 0 0 325.217 3.790 1 30 EHEFRN Cc1cc([C@](C)(O)c2ccc(F)cc2)nc(Nc2ccc(C#N)cc2)n1 ZINC000169310980 226240426 /nfs/dbraw/zinc/24/04/26/226240426.db2.gz RMLJKGGGBKJGAY-HXUWFJFHSA-N 0 0 348.381 3.795 1 30 EHEFRN CC(C)c1cc(C=O)c2c(c1O)OC(=O)[C@@H]1C(C)(C)CCC[C@@]21C=O ZINC000014689344 571720270 /nfs/dbraw/zinc/72/02/70/571720270.db2.gz VBEKTSBYXBBXEO-YLJYHZDGSA-N 0 0 344.407 3.510 1 30 endogenous,in-man EHEFRN O=c1[nH]cccc1[C@](C#CC1CC1)(OCc1ccccc1)C(F)(F)F ZINC000005974553 581099572 /nfs/dbraw/zinc/09/95/72/581099572.db2.gz MCOWTFYQFKENOA-SFHVURJKSA-N 0 0 347.336 3.763 1 30 EHEFRN COC1C(=O)C2=C(C(=O)C1=C(C)C)[C@H](C=O)[C@@H]1[C@]2(C)CCCC1(C)C ZINC000100077277 219090680 /nfs/dbraw/zinc/09/06/80/219090680.db2.gz VTLCOGFYOXOPRS-VTOVKPRRSA-N 0 0 344.451 3.653 1 30 biogenic,in-vitro EHEFRN N#Cc1ccc2[nH]c3c(c2c1)CCC[C@@]3(O)C(F)(F)C(F)(F)F ZINC000064560120 214792563 /nfs/dbraw/zinc/79/25/63/214792563.db2.gz UXIHHFHUOJSWII-ZDUSSCGKSA-N 0 0 330.256 3.761 1 30 EHEFRN N#Cc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3F)oc2c1 ZINC000103260146 219277606 /nfs/dbraw/zinc/27/76/06/219277606.db2.gz HFUKXACTYGPMNQ-UHFFFAOYSA-N 0 0 348.293 3.746 1 30 EHEFRN COc1ccc(NN=C(C#N)c2nc3cc(Cl)ccc3o2)cc1 ZINC000103290751 219284501 /nfs/dbraw/zinc/28/45/01/219284501.db2.gz XMAJHEQHVGIRAP-KGENOOAVSA-N 0 0 326.743 3.830 1 30 EHEFRN C[C@]1(c2ccsc2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21 ZINC000036398979 213098337 /nfs/dbraw/zinc/09/83/37/213098337.db2.gz NMFFKMGRIJPQTE-LJQANCHMSA-N 0 0 349.415 3.847 1 30 EHEFRN C[C@@H]1/C(=N/NC(N)=S)C[C@@H](c2ccccc2)O[C@H]1c1ccccc1 ZINC000071330876 215762202 /nfs/dbraw/zinc/76/22/02/215762202.db2.gz DVBPZMAILSKFLS-XLRPXKIPSA-N 0 0 339.464 3.715 1 30 EHEFRN COC[C@@H](C)N/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1C ZINC000072102264 216008726 /nfs/dbraw/zinc/00/87/26/216008726.db2.gz DMPSARYYYCSUDS-OAHLLOKOSA-N 0 0 343.427 3.559 1 30 EHEFRN CN(CCc1ccccc1)C(=O)c1csc2c1CCC/C2=N/O ZINC000101589755 219142929 /nfs/dbraw/zinc/14/29/29/219142929.db2.gz KXPZPVGFKMRGMA-MNDPQUGUSA-N 0 0 328.437 3.577 1 30 EHEFRN N#Cc1ccc(Oc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1 ZINC000066124327 215014168 /nfs/dbraw/zinc/01/41/68/215014168.db2.gz UPOIFXTXEVEBSE-UHFFFAOYSA-N 0 0 343.342 3.702 1 30 EHEFRN N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 ZINC000003556108 210054746 /nfs/dbraw/zinc/05/47/46/210054746.db2.gz WMOHFUHNWBHUKZ-UHFFFAOYSA-N 0 0 337.360 3.629 1 30 EHEFRN COc1cc(O)c2c(c1)CCCCCC(=O)/C=C\C[C@H](C)OC2=O ZINC000043700149 213592871 /nfs/dbraw/zinc/59/28/71/213592871.db2.gz JWTUFAOHKVRJNA-HKBVPSITSA-N 0 0 332.396 3.578 1 30 EHEFRN CO/N=C(/c1nnco1)c1ccccc1COc1ccc(Cl)cc1 ZINC000103178105 219265901 /nfs/dbraw/zinc/26/59/01/219265901.db2.gz ZWIOGMZLJAYNPF-LTGZKZEYSA-N 0 0 343.770 3.701 1 30 EHEFRN COC(=O)C1=CC[C@@H]2C(C(C)C)=CC(=O)[C@]2(C)CC2=C(C)C(=O)C[C@@H]21 ZINC000038894249 291000661 /nfs/dbraw/zinc/00/06/61/291000661.db2.gz IKRSVGORANVKEE-QLVMHMETSA-N 0 0 342.435 3.573 1 30 biogenic,in-vitro EHEFRN COc1c2c(c(OC)c(OC)c1OC)C(=O)C=C(c1ccccc1)C2 ZINC000095099587 291001819 /nfs/dbraw/zinc/00/18/19/291001819.db2.gz MGWYDJIAGRVZDI-UHFFFAOYSA-N 0 0 340.375 3.543 1 30 biogenic,in-vitro EHEFRN N#Cc1ccc(CNc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc1 ZINC000038230446 213205912 /nfs/dbraw/zinc/20/59/12/213205912.db2.gz DHAYSJYOGXUKLO-UHFFFAOYSA-N 0 0 344.418 3.607 1 30 EHEFRN COc1ccc(Oc2ncccc2/C(=N/O)N2[C@H](C)C=C[C@@H]2C)cc1 ZINC000072101002 216008357 /nfs/dbraw/zinc/00/83/57/216008357.db2.gz ZADJLUIWIILUSA-YKVZZFFCSA-N 0 0 339.395 3.667 1 30 EHEFRN CC(C)C1=CC2=CC=C3C(C)(C)COC(=O)[C@@]3(C)CC2C(=O)C1=O 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CCc1cccc(CC)c1NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1 ZINC000040845424 213393315 /nfs/dbraw/zinc/39/33/15/213393315.db2.gz PEQGPLQCOWUXED-LICLKQGHSA-N 0 0 346.412 3.633 1 30 EHEFRN COc1cc(CCC(=O)/C=C/CCc2ccc(O)cc2)ccc1O ZINC000013341090 291002004 /nfs/dbraw/zinc/00/20/04/291002004.db2.gz JYHZFCAVESZNKO-HWKANZROSA-N 0 0 326.392 3.797 1 30 endogenous,in-man EHEFRN COC(=O)CCCCC/C(=C\C(=O)C(Cl)(Cl)Cl)OC ZINC000001661561 209776922 /nfs/dbraw/zinc/77/69/22/209776922.db2.gz YZLUUILYTIAYIX-CMDGGOBGSA-N 0 0 331.623 3.580 1 30 EHEFRN COc1cc(/C=C/C(=O)C=C(SC)SC)cc(OC)c1OC ZINC000038214420 213206681 /nfs/dbraw/zinc/20/66/81/213206681.db2.gz VIKBHHWTZRAGKX-VOTSOKGWSA-N 0 0 340.466 3.862 1 30 EHEFRN CCN(CCC#N)Cc1coc(-c2ccc(OC(F)(F)F)cc2)n1 ZINC000072181065 216066149 /nfs/dbraw/zinc/06/61/49/216066149.db2.gz YGCBSIKWYMZMEW-UHFFFAOYSA-N 0 0 339.317 3.976 1 30 EHEFRN O/N=C(/c1ccc(Oc2ccc(Cl)cc2)nc1)N1CC=CCC1 ZINC000072182998 216067503 /nfs/dbraw/zinc/06/75/03/216067503.db2.gz RCIHSAGMUGIVSR-JZJYNLBNSA-N 0 0 329.787 3.925 1 30 EHEFRN COc1ccc(O)c(C(=N[C@H](C)Cc2c[nH]cn2)c2ccccc2)c1 ZINC000027325354 212553878 /nfs/dbraw/zinc/55/38/78/212553878.db2.gz XBCPVDFKYVLWJJ-RABPHWAWSA-N 0 0 335.407 3.593 1 30 EHEFRN C=C1C(=O)O[C@H]2C[C@H]1CC[C@@]1(C)O[C@@H]1CC/C(C)=C\CC[C@@]2(C)O ZINC000015161784 211805826 /nfs/dbraw/zinc/80/58/26/211805826.db2.gz YKKJETNBRNDYKN-DOSXMPSKSA-N 0 0 334.456 3.683 1 30 EHEFRN CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(O)cc2)CC1 ZINC000169312740 528122603 /nfs/dbraw/zinc/12/26/03/528122603.db2.gz HPXRHJUHSSEGEB-UZUMKDMXSA-N 0 0 331.485 3.715 1 30 EHEFRN CC(C)c1cc(C=O)c2c(c1O)OC(=O)[C@]21CCCC(C)(C)[C@@H]1C=O ZINC000012153902 571693239 /nfs/dbraw/zinc/69/32/39/571693239.db2.gz JBWRHBJFAVSAMJ-XOBRGWDASA-N 0 0 344.407 3.510 1 30 endogenous,in-man EHEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C=C)[C@@H]3CC[C@@]21C ZINC000261185129 581093346 /nfs/dbraw/zinc/09/33/46/581093346.db2.gz XEWBKAVLKISZRR-BZDFKLGJSA-N 0 0 326.480 3.841 1 30 EHEFRN 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