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)C2=C[C@H]1C[C@H](O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O ZINC000095918580 291065596 /nfs/dbraw/zinc/06/55/96/291065596.db2.gz BPMWBOSKRGOILK-XJYKWNPCSA-N 0 0 374.477 3.156 1 30 biogenic,in-vitro FGEFRN C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000098081891 203824586 /nfs/dbraw/zinc/82/45/86/203824586.db2.gz KNZNHUNBVIKNJP-INIZCTEOSA-N 0 0 363.417 3.100 1 30 FGEFRN C=CCOC(=O)[C@@H](C(C)=O)[C@@H](NC(=O)OC)c1ccc2ccccc2c1 ZINC000007992317 203849761 /nfs/dbraw/zinc/84/97/61/203849761.db2.gz ZLBUXOKGIKETAF-ROUUACIJSA-N 0 0 355.390 3.171 1 30 FGEFRN O=C(NCC#CCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000028710568 203870577 /nfs/dbraw/zinc/87/05/77/203870577.db2.gz UPNMKDFJIDOHBC-UHFFFAOYSA-N 0 0 356.441 3.476 1 30 FGEFRN O=C(Nc1ccccc1)C1=C2NCCN2[C@H](c2ccc(Cl)cc2)CC1=O ZINC000000642873 203938120 /nfs/dbraw/zinc/93/81/20/203938120.db2.gz XBYBEPHKLYLOKK-INIZCTEOSA-N 0 0 367.836 3.109 3 30 aggregator FGEFRN COC(=O)[C@]1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)[C@H]2C)CN1 ZINC000033913686 204975896 /nfs/dbraw/zinc/97/58/96/204975896.db2.gz UOOWXIRWAHGOBJ-FYSMJZIKSA-N 0 0 373.452 3.343 1 30 FGEFRN Cc1nc(N)nc2c1/C(=N/O)C[C@@H](c1ccc(F)cc1-c1cccnc1)C2 ZINC000039795246 205047244 /nfs/dbraw/zinc/04/72/44/205047244.db2.gz KYIXUSLGFINPTC-WVFAEZDRSA-N 0 0 363.396 3.477 1 30 in-vivo FGEFRN O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2Br)o1 ZINC000040404133 205069766 /nfs/dbraw/zinc/06/97/66/205069766.db2.gz RDPZFHFHRLADIP-VGOFMYFVSA-N 0 0 369.200 3.271 1 30 FGEFRN CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1O ZINC000040847725 205083396 /nfs/dbraw/zinc/08/33/96/205083396.db2.gz ZWWROLFBGFHLTP-IRXDYDNUSA-N 0 0 356.809 3.215 1 30 FGEFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)[C@H]1c1cccc(C#N)c1 ZINC000062224599 205290413 /nfs/dbraw/zinc/29/04/13/205290413.db2.gz PCJBPVLFFDCYQY-SFHVURJKSA-N 0 0 368.433 3.308 1 30 FGEFRN CCOC(=O)C1=C(NC)CC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101007180 205951181 /nfs/dbraw/zinc/95/11/81/205951181.db2.gz SJUDXLARFPCFQC-MUGDSEKESA-N 0 0 374.393 3.449 1 30 FGEFRN COc1c2ccc(=O)oc2c(C(C)(C)[C@H]2CO2)c2c1[C@@H]1O[C@@H]1C(C)(C)O2 ZINC000169298178 206248715 /nfs/dbraw/zinc/24/87/15/206248715.db2.gz VWOFNMIGHNNDCW-APEXYLGGSA-N 0 0 358.390 3.089 1 30 FGEFRN CC#CCOc1ccc(S[C@@H](C(=O)NO)c2ccc(OC)cc2)cc1 ZINC000013585978 581093772 /nfs/dbraw/zinc/09/37/72/581093772.db2.gz VEMPUXZNKSUVFD-GOSISDBHSA-N 0 0 357.431 3.436 1 30 FGEFRN CCOC(=O)N(C)CC[C@H]1CC=CC(=O)[C@@H]1c1cccc(OC)c1OC ZINC000001657947 204016096 /nfs/dbraw/zinc/01/60/96/204016096.db2.gz AJAAQOHUYRMIAX-KDOFPFPSSA-N 0 0 361.438 3.411 1 30 FGEFRN CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc(Cl)cc2)[C@H]1O ZINC000040847723 205082467 /nfs/dbraw/zinc/08/24/67/205082467.db2.gz ZWWROLFBGFHLTP-DLBZAZTESA-N 0 0 356.809 3.215 1 30 FGEFRN CCCCCCCCCC#Cc1cc2cn(COCCO)c(=O)nc2o1 ZINC000043481801 205103603 /nfs/dbraw/zinc/10/36/03/205103603.db2.gz VQILOWPDPDNLRJ-UHFFFAOYSA-N 0 0 360.454 3.448 1 30 FGEFRN N#Cc1ccc([C@H](c2cc3c4c(c2)CCC(=O)N4CC3)n2ccnc2)cc1 ZINC000095555747 205786955 /nfs/dbraw/zinc/78/69/55/205786955.db2.gz DVQQMXGIBXDSQD-OAQYLSRUSA-N 0 0 354.413 3.228 1 30 FGEFRN C/C=C\C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@@H](C(=O)CCCCC)[C@H]1C2 ZINC000086053308 574416951 /nfs/dbraw/zinc/41/69/51/574416951.db2.gz XXKNHBAFFJINCK-SREGZYQESA-N 0 0 358.434 3.443 1 30 endogenous,in-man FGEFRN C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000140354529 205008284 /nfs/dbraw/zinc/00/82/84/205008284.db2.gz LEZFQUGXNJHTGD-TUTLYMRMSA-N 0 0 374.477 3.339 1 30 FGEFRN CCCCCCCCc1ccc(NC(=O)[C@@H]([NH3+])CC[P@@](=O)([O-])O)cc1 ZINC000038152244 205039052 /nfs/dbraw/zinc/03/90/52/205039052.db2.gz CSAPJUDXEBTDJR-KRWDZBQOSA-N 0 0 370.430 3.423 1 30 FGEFRN C[C@H]1O[C@H](n2c(Cl)c(C#N)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000049031918 205167325 /nfs/dbraw/zinc/16/73/25/205167325.db2.gz VCPHVVYPLPHWOW-SPSVIKBFSA-N 0 0 361.612 3.112 1 30 FGEFRN CC1=C2OCCCCCCN3c4ccccc4[C@](O)(C3=O)[C@]2(C)SC1=O ZINC000071330011 205427871 /nfs/dbraw/zinc/42/78/71/205427871.db2.gz CVNNRCWXVMIRLB-UXHICEINSA-N 0 0 373.474 3.118 1 30 FGEFRN O=C1N/C(=N\c2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccccc1[N+](=O)[O-] ZINC000103218754 205988532 /nfs/dbraw/zinc/98/85/32/205988532.db2.gz QLGGTVXOEQHOHG-ZROIWOOFSA-N 0 0 370.346 3.395 1 30 FGEFRN COC(=O)c1cccc(CN2c3cc(C#N)ccc3S[C@@H](C)C2=O)c1 ZINC000061908662 136132556 /nfs/dbraw/zinc/13/25/56/136132556.db2.gz WGLWFXUJMGBZBQ-LBPRGKRZSA-N 0 0 352.415 3.372 3 30 FGEFRN CC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(C#N)ncn3)CC2)CC1 ZINC000071341006 534799556 /nfs/dbraw/zinc/79/95/56/534799556.db2.gz ULTPMBFRFOMPCB-UHFFFAOYSA-N 0 0 371.485 3.212 1 30 FGEFRN CCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1O ZINC000095909276 291067899 /nfs/dbraw/zinc/06/78/99/291067899.db2.gz FAHBANVBZSJAMI-RLLQIKCJSA-N 0 0 354.487 3.460 1 30 biogenic,in-vitro FGEFRN COc1ccc(/C=C/C(=O)c2c(O)c(OC)c(OC)cc2OC)cc1OC ZINC000015274478 291072223 /nfs/dbraw/zinc/07/22/23/291072223.db2.gz HJEVKPPOPFNTMA-SOFGYWHQSA-N 0 0 374.389 3.331 1 30 biogenic,in-vitro FGEFRN COc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccc(F)cc3F)O[C@@H]2CO)cc1 ZINC000007992568 203850763 /nfs/dbraw/zinc/85/07/63/203850763.db2.gz QWSXXVLWKGHNHH-IOMROCGXSA-N 0 0 372.367 3.088 1 30 FGEFRN Cc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C/Nc1ccc(Cl)cc1 ZINC000005890849 204229352 /nfs/dbraw/zinc/22/93/52/204229352.db2.gz ARDMHMAYBHGBQX-LFIBNONCSA-N 0 0 360.804 3.250 1 30 FGEFRN N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(C(F)(F)F)cc1 ZINC000013612582 204539609 /nfs/dbraw/zinc/53/96/09/204539609.db2.gz KZMUMHSHQDFMSC-UHFFFAOYSA-N 0 0 364.352 3.177 1 30 FGEFRN CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C ZINC000014096333 204565766 /nfs/dbraw/zinc/56/57/66/204565766.db2.gz ZWDYAHGBOJEURS-GDBMZVCRSA-N 0 0 372.575 3.129 1 30 FGEFRN COC1=C[C@H](C(=O)NCc2ccccn2)[C@H](C)[C@@H](c2ccccc2)CC1=O ZINC000036381825 205013520 /nfs/dbraw/zinc/01/35/20/205013520.db2.gz RGTSJQGSLJMFMQ-MNEFBYGVSA-N 0 0 364.445 3.237 3 30 FGEFRN CN(C(=O)c1ccc(F)cc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O ZINC000040503696 205072279 /nfs/dbraw/zinc/07/22/79/205072279.db2.gz AWFALZREFKNGQY-ROUUACIJSA-N 0 0 354.381 3.043 1 30 FGEFRN CCOC(=O)[C@@H](C)SC1=C(NC(C)(C)C)C(=O)c2ccccc2C1=O ZINC000040584207 205073471 /nfs/dbraw/zinc/07/34/71/205073471.db2.gz XNGJMVGPDYEXKQ-LLVKDONJSA-N 0 0 361.463 3.350 1 30 FGEFRN C[C@H](C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000043020007 205099686 /nfs/dbraw/zinc/09/96/86/205099686.db2.gz BEFAEFLFXOZVJY-SECBINFHSA-N 0 0 367.293 3.422 1 30 FGEFRN COc1cc(/C=C2\S/C(=N\N(C)C)N(c3ccccc3)C2=O)ccc1O ZINC000049112981 205170528 /nfs/dbraw/zinc/17/05/28/205170528.db2.gz MOMQOICCWYRKEU-QTBWCZOLSA-N 0 0 369.446 3.354 1 30 FGEFRN C=C[C@H]1CN2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1C(=COC)C(=O)OC ZINC000070455506 291066432 /nfs/dbraw/zinc/06/64/32/291066432.db2.gz GBINGYSQMQXAHU-AZQGJTAVSA-N 0 0 365.453 3.378 1 30 biogenic,in-vitro FGEFRN CCSC(=O)/C=C1\CN(C(=O)OC(C)(C)C)[C@H]1C(=O)OC(C)(C)C ZINC000001642912 204015114 /nfs/dbraw/zinc/01/51/14/204015114.db2.gz MWJGINGFPOXZFR-YGNAEDSMSA-N 0 0 357.472 3.154 1 30 FGEFRN C[C@]1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O ZINC000013815655 204554946 /nfs/dbraw/zinc/55/49/46/204554946.db2.gz JZMJEOOTUCBTHD-IBGZPJMESA-N 0 0 368.366 3.290 3 30 FGEFRN CC(=O)O[C@@H](CCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2)C(C)(C)O ZINC000026657954 204854067 /nfs/dbraw/zinc/85/40/67/204854067.db2.gz CRWKMSGLHLLWBR-SFHVURJKSA-N 0 0 372.461 3.435 1 30 FGEFRN COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(F)cc2)c1 ZINC000042201347 205093901 /nfs/dbraw/zinc/09/39/01/205093901.db2.gz RAOQCDVBADRLDK-RMORIDSASA-N 0 0 362.368 3.409 1 30 FGEFRN NC(=S)N/N=C(\c1cccc(F)c1)c1cccc(Br)c1 ZINC000045392207 205122236 /nfs/dbraw/zinc/12/22/36/205122236.db2.gz YAQIEHVEDVVNKL-AQTBWJFISA-N 0 0 352.232 3.174 1 30 FGEFRN CON=C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000049055655 205169433 /nfs/dbraw/zinc/16/94/33/205169433.db2.gz YUQZZPSOWIVTTM-IYBDPMFKSA-N 0 0 350.484 3.302 1 30 FGEFRN COc1ccc(Nc2c(Cl)c3nc(N)nc(N)c3c(F)c2C#N)cc1 ZINC000058538273 205277491 /nfs/dbraw/zinc/27/74/91/205277491.db2.gz IVYITQYLOHVZJF-UHFFFAOYSA-N 0 0 358.764 3.211 1 30 FGEFRN COc1ccc(/C=C/C(=O)/C=C/c2nc3cc(O)ccc3n2C)cc1O ZINC000073223434 205568157 /nfs/dbraw/zinc/56/81/57/205568157.db2.gz KZACUKPTTWAGHO-RVAGFXNCSA-N 0 0 350.374 3.289 1 30 FGEFRN CCOC(=O)[C@@]1(O)C[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)O1 ZINC000049803020 221028040 /nfs/dbraw/zinc/02/80/40/221028040.db2.gz YIOKZAQMXFNBDA-VBKZILBWSA-N 0 0 362.397 3.225 1 30 FGEFRN C=CCOC(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F ZINC000014943955 132373639 /nfs/dbraw/zinc/37/36/39/132373639.db2.gz FNXHXOCZEHZZHH-QGZVFWFLSA-N 0 0 364.323 3.482 1 30 FGEFRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](CC[C@H](C)OC(=O)c4cnc(C)cn4)[C@@H]3C[C@H]12 ZINC000103202578 222324571 /nfs/dbraw/zinc/32/45/71/222324571.db2.gz AGRMDFOHQBIJRN-NQOIGSFASA-N 0 0 370.449 3.254 1 30 FGEFRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C/C(C)=C\[C@@]1(OC)C=C(C)[C@@H]2O1 ZINC000096085420 203819589 /nfs/dbraw/zinc/81/95/89/203819589.db2.gz AFBZZDSPQOILGX-FIPHPDLKSA-N 0 0 374.433 3.000 1 30 in-vitro FGEFRN O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1 ZINC000003821460 204112050 /nfs/dbraw/zinc/11/20/50/204112050.db2.gz NTWPNMLRTBRVIB-IRXDYDNUSA-N 0 0 352.544 3.163 1 30 FGEFRN N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc(C(F)(F)F)c1 ZINC000013612579 204540068 /nfs/dbraw/zinc/54/00/68/204540068.db2.gz RVRYVGRACLJCOC-UHFFFAOYSA-N 0 0 364.352 3.177 1 30 FGEFRN COc1ccc(/C=C2\Oc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC ZINC000034157398 204977321 /nfs/dbraw/zinc/97/73/21/204977321.db2.gz HRVXMGXGJWDUTF-DHDCSXOGSA-N 0 0 372.373 3.346 1 30 FGEFRN O=C(NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000169305050 206249732 /nfs/dbraw/zinc/24/97/32/206249732.db2.gz FUCQIAKRPGWPCM-UHFFFAOYSA-N 0 0 360.413 3.193 1 30 FGEFRN C#CCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(C)[C@@H]31 ZINC000095553069 132304430 /nfs/dbraw/zinc/30/44/30/132304430.db2.gz AHXHNAIJGWDRMO-OAQYLSRUSA-N 0 0 357.413 3.327 1 30 FGEFRN CC(C)(C)CNc1nc(C#N)ncc1C#CCn1cnc(Cl)c1Cl ZINC000029051156 203870583 /nfs/dbraw/zinc/87/05/83/203870583.db2.gz CZDVMEOSWMPNHD-UHFFFAOYSA-N 0 0 363.252 3.361 1 30 FGEFRN C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](O)CC/C(C)=C\C/C=C(\C)[C@@H](O)C1 ZINC000169361581 203877024 /nfs/dbraw/zinc/87/70/24/203877024.db2.gz NULPWFRFJXKLME-OBQCCWQUSA-N 0 0 366.498 3.051 1 30 FGEFRN Cn1c2nc(Oc3ccccc3)ncc2nc(-c2cccc(C#N)c2)c1=O ZINC000004238826 204128388 /nfs/dbraw/zinc/12/83/88/204128388.db2.gz LNPRHOIPLPTHCE-UHFFFAOYSA-N 0 0 355.357 3.054 1 30 FGEFRN CCN(CC)c1ccc(C=NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 ZINC000003580882 204106900 /nfs/dbraw/zinc/10/69/00/204106900.db2.gz RINOXDONBILGHW-KGENOOAVSA-N 0 0 356.470 3.367 1 30 FGEFRN CCOC(=O)Nc1cc2c(c(N=CN(C)C)n1)N=C(c1ccccc1)CO2 ZINC000005114816 204193480 /nfs/dbraw/zinc/19/34/80/204193480.db2.gz QUXSPFUMIBMLBC-UDWIEESQSA-N 0 0 367.409 3.385 1 30 FGEFRN CCO/C=N/Nc1nc(C(F)(F)F)nc2c1cnn2Cc1ccccc1 ZINC000005937320 204230959 /nfs/dbraw/zinc/23/09/59/204230959.db2.gz YYBAJAGEMJFNSF-KEBDBYFISA-N 0 0 364.331 3.285 3 30 FGEFRN COc1ccc(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1F ZINC000013554001 204536015 /nfs/dbraw/zinc/53/60/15/204536015.db2.gz DYUXFZOEYWGGGZ-ZSOIEALJSA-N 0 0 360.337 3.476 1 30 FGEFRN COc1cc2c(cc1OC)C1=C(c3cccc(Cl)c3)C(=O)C(=O)N1CC2 ZINC000027901651 204872084 /nfs/dbraw/zinc/87/20/84/204872084.db2.gz XRMSICKSARMBCF-UHFFFAOYSA-N 0 0 369.804 3.193 1 30 FGEFRN C=C1C(=O)C2=C[C@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O ZINC000033503984 204971064 /nfs/dbraw/zinc/97/10/64/204971064.db2.gz WJAMERXGFWVGIW-NVQRBQOGSA-N 0 0 374.477 3.156 1 30 biogenic,in-vitro FGEFRN CC1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C1=O ZINC000038331037 205039611 /nfs/dbraw/zinc/03/96/11/205039611.db2.gz YQKCBBAKLRUUAI-UHFFFAOYSA-N 0 0 368.414 3.029 1 30 FGEFRN NC(=S)N/N=C(/c1ccc(Br)cc1)c1ccccc1F ZINC000045370316 205121128 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3.070 1 30 FGEFRN COc1cc(/C=C2\CNC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1C ZINC000049073029 221019747 /nfs/dbraw/zinc/01/97/47/221019747.db2.gz QOPRUCFRHWGIGD-YPOGWSRFSA-N 0 0 365.429 3.357 1 30 FGEFRN COc1cc2c(=O)oc(-c3ccsc3)c(C#CCCO)c2cc1OC ZINC000061969101 221138413 /nfs/dbraw/zinc/13/84/13/221138413.db2.gz LUKFWAQMIKHYLY-UHFFFAOYSA-N 0 0 356.399 3.273 3 30 FGEFRN N#CCc1cccc(C#Cc2csc(I)n2)c1 ZINC000066066181 221239471 /nfs/dbraw/zinc/23/94/71/221239471.db2.gz KLVPDDQXDFBDPT-UHFFFAOYSA-N 0 0 350.184 3.214 1 30 FGEFRN COC[C@@H](C)N/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 ZINC000072103277 221405703 /nfs/dbraw/zinc/40/57/03/221405703.db2.gz VQHJMMNTSCLSQS-MRVPVSSYSA-N 0 0 373.306 3.191 1 30 FGEFRN CCOC(=O)N1c2cc(F)ccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F ZINC000014943972 132373589 /nfs/dbraw/zinc/37/35/89/132373589.db2.gz LOXAGEOJXOMYDR-MRXNPFEDSA-N 0 0 370.302 3.455 1 30 FGEFRN O=C1N/C(=N\c2ccc([N+](=O)[O-])cc2)S/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000103218756 222326679 /nfs/dbraw/zinc/32/66/79/222326679.db2.gz AIRIIEQWCMFEQK-ZROIWOOFSA-N 0 0 370.346 3.395 1 30 FGEFRN CNc1nc(Nc2cnn(C3(C#N)CC3)c2Cl)ncc1C(F)(F)F ZINC000103260614 222328985 /nfs/dbraw/zinc/32/89/85/222328985.db2.gz QVMQIGDQNDCVJU-UHFFFAOYSA-N 0 0 357.727 3.143 1 30 FGEFRN O=C1c2ncncc2C(=O)C(Nc2ccc(C(F)(F)F)cc2)=C1Cl ZINC000103274471 222330265 /nfs/dbraw/zinc/33/02/65/222330265.db2.gz KCBJHRZWVZWRTD-UHFFFAOYSA-N 0 0 353.687 3.437 1 30 FGEFRN N#Cc1c(F)c(F)c2c(C(=O)c3ccccc3)c3n(c(=N)c2c1F)CCN3 ZINC000102843877 222310680 /nfs/dbraw/zinc/31/06/80/222310680.db2.gz KPUYVSUCQWRCDJ-UHFFFAOYSA-N 0 0 368.318 3.066 1 30 FGEFRN O=C(C(C(=O)c1ccccc1)=C1N[C@H]2CCCC[C@H]2NC1=O)c1ccccc1 ZINC000102978067 222317290 /nfs/dbraw/zinc/31/72/90/222317290.db2.gz HGKFYLQRKPQHNL-ZWKOTPCHSA-N 0 0 374.440 3.037 1 30 FGEFRN C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C/[S@](C)=O)[C@H]2C ZINC000085847668 574416789 /nfs/dbraw/zinc/41/67/89/574416789.db2.gz PUIKQNUXMJPABH-GMTMMJJXSA-N 0 0 350.480 3.318 1 30 endogenous,in-man FGEFRN C=C(C)COCn1c(CC2=CC=C[C@H]3C=CC=C[C@H]23)c(CC)c(=O)[nH]c1=O ZINC000027639368 220542593 /nfs/dbraw/zinc/54/25/93/220542593.db2.gz JQLOFIXWNXNGIM-APWZRJJASA-N 0 0 366.461 3.046 1 30 FGEFRN C[C@@]1(C(=N)Nc2ccc(C#N)c(C(F)(F)F)c2)C=C(C(F)(F)F)NN1 ZINC000028821050 220585408 /nfs/dbraw/zinc/58/54/08/220585408.db2.gz RQTMVBSXSFBGOO-LBPRGKRZSA-N 0 0 363.265 3.236 1 30 FGEFRN COC1=C[C@H](C(=O)NCc2ccccn2)[C@@H](C)[C@@H](c2ccccc2)CC1=O ZINC000066138220 221242766 /nfs/dbraw/zinc/24/27/66/221242766.db2.gz RGTSJQGSLJMFMQ-SNRMKQJTSA-N 0 0 364.445 3.237 1 30 FGEFRN C/C(=N\N=c1/sc2ccccc2n1C)c1ccc(N2CCOCC2)cc1 ZINC000005658166 533415312 /nfs/dbraw/zinc/41/53/12/533415312.db2.gz GCJOOHLQGKYJEE-VHCHDEHKSA-N 0 0 366.490 3.401 3 30 FGEFRN CC1=C2[C@H]3OC(=O)[C@]4(CC(c5ccccc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000096906627 222137755 /nfs/dbraw/zinc/13/77/55/222137755.db2.gz YXFDDXGHIKHMEQ-QTLGSODGSA-N 0 0 363.413 3.347 1 30 FGEFRN COc1cc(/C=C2\S/C(=N/c3ccccc3[N+](=O)[O-])NC2=O)ccc1O ZINC000103219938 222326203 /nfs/dbraw/zinc/32/62/03/222326203.db2.gz TVTAAACJWYBIDZ-DHDCSXOGSA-N 0 0 371.374 3.201 1 30 FGEFRN O=C(C(C(=O)c1ccccc1)=C1N[C@@H]2CCCC[C@@H]2NC1=O)c1ccccc1 ZINC000102978075 222317222 /nfs/dbraw/zinc/31/72/22/222317222.db2.gz HGKFYLQRKPQHNL-MSOLQXFVSA-N 0 0 374.440 3.037 1 30 FGEFRN C/C=C\C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@H]1C2 ZINC000086053307 574416963 /nfs/dbraw/zinc/41/69/63/574416963.db2.gz XXKNHBAFFJINCK-CYTNTKBHSA-N 0 0 358.434 3.443 1 30 endogenous,in-man FGEFRN C=CC[C@]12C=C(OC)C(=O)[C@H]([C@H]1O)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C ZINC000084153951 291066420 /nfs/dbraw/zinc/06/64/20/291066420.db2.gz WHHWCIFCUMPODM-VVUBONQESA-N 0 0 358.434 3.090 1 30 biogenic,in-vitro FGEFRN C=C[C@@]1(C)CC[C@@H]2[C@](C)(C[C@@H](O)[C@H](C(C)(C)O)[C@@]2(C)CCC(=O)OC)O1 ZINC000032302191 291066446 /nfs/dbraw/zinc/06/64/46/291066446.db2.gz RVQIZLRIVISTLI-QHMRTVNZSA-N 0 0 368.514 3.228 1 30 biogenic,in-vitro FGEFRN C/C(=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1cc2ccccc2o1 ZINC000013147006 220060106 /nfs/dbraw/zinc/06/01/06/220060106.db2.gz RNCNLWHXUYAHFP-PDGQHHTCSA-N 0 0 373.390 3.352 1 30 FGEFRN CCN(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013733130 220091181 /nfs/dbraw/zinc/09/11/81/220091181.db2.gz RCMKEEXQROBWJI-NGRIMYGSSA-N 0 0 358.526 3.380 1 30 FGEFRN O=C(CCCCC[C@@H]1OCCCCCOc2ccccc2NC1=O)NO ZINC000066263908 221243551 /nfs/dbraw/zinc/24/35/51/221243551.db2.gz LOHSCPHJUJZDDV-KRWDZBQOSA-N 0 0 364.442 3.029 1 30 FGEFRN C#CCO[C@@H](CCC)C1=C(Br)/C(=C/Br)OC1=O ZINC000066114034 221240906 /nfs/dbraw/zinc/24/09/06/221240906.db2.gz WVJQDIYBEUVAIZ-FZGDARCMSA-N 0 0 364.033 3.247 1 30 FGEFRN N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1-c1c(Cl)cccc1Cl ZINC000028875532 136153516 /nfs/dbraw/zinc/15/35/16/136153516.db2.gz ANYQIERYTIYGGT-UHFFFAOYSA-N 0 0 374.231 3.218 1 30 FGEFRN COc1cc(C=CC(=O)CC(C)=O)cc(I)c1O ZINC000101067619 222260310 /nfs/dbraw/zinc/26/03/10/222260310.db2.gz SXWYVEBLGNHGFC-STMOGGTPSA-N 0 0 360.147 3.050 1 30 FGEFRN O=C1CCCC2=C1[C@@H](c1ccc(F)cc1Cl)N=C(c1cnccn1)N2 ZINC000101939342 222286566 /nfs/dbraw/zinc/28/65/66/222286566.db2.gz SLWNHHRWAGOLCJ-QGZVFWFLSA-N 0 0 356.788 3.367 1 30 FGEFRN COc1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccc(F)cc3F)O[C@@H]2CO)cc1 ZINC000007992570 219841079 /nfs/dbraw/zinc/84/10/79/219841079.db2.gz QWSXXVLWKGHNHH-DUXKGJEZSA-N 0 0 372.367 3.088 1 30 FGEFRN Cc1nc2c(c(C#N)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1 ZINC000013585090 220077693 /nfs/dbraw/zinc/07/76/93/220077693.db2.gz LVJCURJLELUKFH-UHFFFAOYSA-N 0 0 354.584 3.249 1 30 FGEFRN N#Cc1cccc(-c2cc(-c3cccc(C#N)c3)c(O)c(=O)c(O)c2O)c1 ZINC000013775901 220093963 /nfs/dbraw/zinc/09/39/63/220093963.db2.gz XGULXRLVDYUYGZ-UHFFFAOYSA-N 0 0 356.337 3.241 1 30 FGEFRN O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1 ZINC000013779790 220095099 /nfs/dbraw/zinc/09/50/99/220095099.db2.gz NTWPNMLRTBRVIB-DLBZAZTESA-N 0 0 352.544 3.163 1 30 FGEFRN COC(=O)CCc1ccc2c(c1)C(n1ccc3ccccc31)=CC(=O)C2=O ZINC000029563042 220608710 /nfs/dbraw/zinc/60/87/10/220608710.db2.gz NZJGCFHEXCJFQX-UHFFFAOYSA-N 0 0 359.381 3.402 1 30 FGEFRN O=C1CCCC2=C1[C@@H](c1cccnc1)N=C(Nc1nc3ccccc3o1)N2 ZINC000066147909 221242648 /nfs/dbraw/zinc/24/26/48/221242648.db2.gz SHKJZPSERFJRIS-GOSISDBHSA-N 0 0 359.389 3.342 1 30 FGEFRN COc1cc2c(cc1/C=C/C(=O)c1cc(OC)c(OC)cc1OC)OCO2 ZINC000004175525 560197217 /nfs/dbraw/zinc/19/72/17/560197217.db2.gz YCTJMCQNCJQTMG-AATRIKPKSA-N 0 0 372.373 3.346 1 30 in-vitro FGEFRN N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cn1 ZINC000026166326 581097244 /nfs/dbraw/zinc/09/72/44/581097244.db2.gz MQAWKKFGLSLALH-UHFFFAOYSA-N 0 0 371.400 3.251 1 30 FGEFRN C[C@](O)(c1ccc(S(=O)(=O)c2ccccc2C#N)cc1)C(F)(F)F ZINC000064548850 221148141 /nfs/dbraw/zinc/14/81/41/221148141.db2.gz XLFIQXCYNNMIIY-HNNXBMFYSA-N 0 0 355.337 3.161 1 30 FGEFRN N#Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1nc[nH]n1 ZINC000066078020 221240517 /nfs/dbraw/zinc/24/05/17/221240517.db2.gz XCGZBGKVXSQTFT-UHFFFAOYSA-N 0 0 360.402 3.134 1 30 FGEFRN COc1ccc2oc(N3CCN(c4ccccc4)C[C@@H]3C#N)cc(=O)c2c1 ZINC000103072567 132236698 /nfs/dbraw/zinc/23/66/98/132236698.db2.gz OLCKNUQHJOQQCY-INIZCTEOSA-N 0 0 361.401 3.020 1 30 FGEFRN O=C1C=C(N2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21 ZINC000071282404 136138834 /nfs/dbraw/zinc/13/88/34/136138834.db2.gz RHXAVWAJROXTSF-UHFFFAOYSA-N 0 0 352.821 3.425 1 30 FGEFRN CC1(C)OC(=O)C(C(=O)c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000026957456 581093739 /nfs/dbraw/zinc/09/37/39/581093739.db2.gz SBPBUYQZVFIIBK-UHFFFAOYSA-N 0 0 370.426 3.062 1 30 FGEFRN O=C(NO)[C@H](NCc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1 ZINC000028765859 581096425 /nfs/dbraw/zinc/09/64/25/581096425.db2.gz FITUVVFFBFMCGF-CQSZACIVSA-N 0 0 360.282 3.320 1 30 FGEFRN Cc1c(C#N)c2nnn(-c3ccc(Cl)cc3)c(=O)n2c1-c1ccccc1 ZINC000001657792 219414955 /nfs/dbraw/zinc/41/49/55/219414955.db2.gz LJNNEPUVGQASMG-UHFFFAOYSA-N 0 0 361.792 3.381 1 30 FGEFRN CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3O[C@@H]3CC[C@@H]2[C@@](C=O)(CC(=O)c2ccoc2)[C@@H]1C ZINC000095910024 291066782 /nfs/dbraw/zinc/06/67/82/291066782.db2.gz PAKQVNKBWMVVTD-ZEIWOYPOSA-N 0 0 374.433 3.193 1 30 biogenic,in-vitro FGEFRN NC(=[NH2+])NC/C(=C\C(=O)[O-])CCCCCCCCCCCCCCO ZINC000085510474 291073357 /nfs/dbraw/zinc/07/33/57/291073357.db2.gz IZNDEDWJJFKEHC-ICFOKQHNSA-N 0 0 355.523 3.334 1 30 biogenic,in-vitro FGEFRN C[C@]1(O)[C@H](n2ccccc2=O)c2cc(C#N)ccc2OC12CCCCC2 ZINC000013825235 220097213 /nfs/dbraw/zinc/09/72/13/220097213.db2.gz ZDJQAUQYHGAKAM-UXHICEINSA-N 0 0 350.418 3.156 1 30 FGEFRN CCN(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000027438392 220534163 /nfs/dbraw/zinc/53/41/63/220534163.db2.gz RCMKEEXQROBWJI-XMUBIYBFSA-N 0 0 358.526 3.380 1 30 FGEFRN CC(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027429358 220535352 /nfs/dbraw/zinc/53/53/52/220535352.db2.gz RKHXSEWVQGJCRM-OLOCUOQDSA-N 0 0 358.526 3.426 1 30 FGEFRN N#Cc1csc(NC(=O)Cc2cccc3cnccc32)c1-c1nc[nH]n1 ZINC000066077425 221240304 /nfs/dbraw/zinc/24/03/04/221240304.db2.gz VINQLWACVZJJIO-UHFFFAOYSA-N 0 0 360.402 3.134 1 30 FGEFRN CNC(=O)/C(=N/OC)c1ccccc1COc1ccccc1OC(C)C ZINC000103177940 222323109 /nfs/dbraw/zinc/32/31/09/222323109.db2.gz XYUGOYQKHMJQST-ZBJSNUHESA-N 0 0 356.422 3.149 1 30 FGEFRN O=C1N/C(=N\c2ccccc2[N+](=O)[O-])S/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000103219933 222325859 /nfs/dbraw/zinc/32/58/59/222325859.db2.gz UHBLEZPPLSIUPH-ZROIWOOFSA-N 0 0 370.346 3.395 1 30 FGEFRN C/C=C\C1=CC2=C(CO1)C(=O)[C@@]1(C)OC(=O)[C@@H](C(=O)CCCCC)[C@@H]1C2 ZINC000014594768 571715238 /nfs/dbraw/zinc/71/52/38/571715238.db2.gz XXKNHBAFFJINCK-GSLXXECFSA-N 0 0 358.434 3.443 1 30 endogenous,in-man FGEFRN CN(C)c1ccc(C#Cc2ncnc(N)c2-c2cccc([N+](=O)[O-])c2)cc1 ZINC000028646511 203869567 /nfs/dbraw/zinc/86/95/67/203869567.db2.gz NEGIQYOTGMIMDO-UHFFFAOYSA-N 0 0 359.389 3.100 1 30 FGEFRN COCCN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(C)=O)=C1C ZINC000008682078 204338893 /nfs/dbraw/zinc/33/88/93/204338893.db2.gz ZZPZLNDFRJTYHF-HNNXBMFYSA-N 0 0 367.243 3.025 3 30 FGEFRN CCCCCCCCc1ccc(CC[C@@H]([NH3+])[C@@H](O)C[P@@](=O)([O-])O)cc1 ZINC000036178119 205006799 /nfs/dbraw/zinc/00/67/99/205006799.db2.gz BGPIKLDZOZBUEW-MOPGFXCFSA-N 0 0 371.458 3.388 1 30 FGEFRN CNC(=O)/C(=N/OC)c1ccccc1Oc1ccc(Br)cc1 ZINC000103196032 205986688 /nfs/dbraw/zinc/98/66/88/205986688.db2.gz ZFTUPENEYXHGDO-XDJHFCHBSA-N 0 0 363.211 3.338 1 30 FGEFRN COc1cc(OC)c2c(=O)cc(-c3ccc(OC[C@@H]4CO4)cc3)oc2c1 ZINC000169351475 206253406 /nfs/dbraw/zinc/25/34/06/206253406.db2.gz QCFJKVHKCBXLHH-OAHLLOKOSA-N 0 0 354.358 3.255 1 30 FGEFRN COc1ccc(C(=O)C2=Cc3cc(OC)c(OC)cc3CO2)c(OC)c1 ZINC000014638398 560223488 /nfs/dbraw/zinc/22/34/88/560223488.db2.gz QILGYKLDMADCHK-UHFFFAOYSA-N 0 0 356.374 3.475 1 30 biogenic,in-vitro FGEFRN C/C=C\C1=CC2=C(CO1)C(=O)[C@@]1(C)OC(=O)[C@@H](C(=O)CCCCC)[C@H]1C2 ZINC000014594770 571715259 /nfs/dbraw/zinc/71/52/59/571715259.db2.gz XXKNHBAFFJINCK-MFUCAPQPSA-N 0 0 358.434 3.443 1 30 endogenous,in-man FGEFRN CCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O ZINC000085976859 291067900 /nfs/dbraw/zinc/06/79/00/291067900.db2.gz KPDNTYDVDDCAHZ-RTBURBONSA-N 0 0 368.470 3.251 1 30 biogenic,in-vitro FGEFRN C=CCn1c2c3ccccc3[nH]c(=O)c2c2cc(OC)c(OC)cc2c1=O ZINC000066251773 203824831 /nfs/dbraw/zinc/82/48/31/203824831.db2.gz BWIGKWUEOZTELR-UHFFFAOYSA-N 0 0 362.385 3.199 1 30 FGEFRN CS(=O)(=O)c1ccc(-n2cc(C#N)nc2-c2ccc(Cl)cc2)cc1 ZINC000003814618 204111609 /nfs/dbraw/zinc/11/16/09/204111609.db2.gz UYBKGLYLRCILLW-UHFFFAOYSA-N 0 0 357.822 3.468 1 30 FGEFRN CCC(=O)C1=C(OC(C)=O)[C@@H]2Cc3c4ccccc4n(C)c3[C@H](C1)N2C ZINC000031829786 204921744 /nfs/dbraw/zinc/92/17/44/204921744.db2.gz CHQJLOOUPOTVOL-ROUUACIJSA-N 0 0 352.434 3.276 1 30 FGEFRN CC(C)Oc1ccc(Oc2ncc(C#C[C@@H](C)NC(=O)ON)s2)cc1 ZINC000036185047 205006420 /nfs/dbraw/zinc/00/64/20/205006420.db2.gz VDUZTIGQKSPCOB-GFCCVEGCSA-N 0 0 361.423 3.063 1 30 FGEFRN CCc1nc2c(o1)C(=O)C(Nc1cccc(C#N)c1)=C(Br)C2=O ZINC000045253263 205118487 /nfs/dbraw/zinc/11/84/87/205118487.db2.gz TWOQKHAOSBCQJA-UHFFFAOYSA-N 0 0 372.178 3.206 1 30 FGEFRN CCn1ccc2cc(/C(=N/N)c3ccc(OC)c(OC)c3OC)ccc21 ZINC000045298561 205119716 /nfs/dbraw/zinc/11/97/16/205119716.db2.gz ZVLNZKJCMNCTCL-PYCFMQQDSA-N 0 0 353.422 3.398 1 30 FGEFRN CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(OC(C)C)c1 ZINC000103177942 205986532 /nfs/dbraw/zinc/98/65/32/205986532.db2.gz BHAZIWLMGWVPDC-ZBJSNUHESA-N 0 0 356.422 3.149 1 30 FGEFRN CCOc1cc(F)ccc1Cn1ccc2c1cnc1c2CCN(O)C1=O ZINC000169327002 206251072 /nfs/dbraw/zinc/25/10/72/206251072.db2.gz FPCUPTGPDDAOJM-UHFFFAOYSA-N 0 0 355.369 3.010 1 30 FGEFRN CCOC(=O)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F ZINC000002008764 132373609 /nfs/dbraw/zinc/37/36/09/132373609.db2.gz YLISVVOJYGYVMO-INIZCTEOSA-N 0 0 352.312 3.316 1 30 FGEFRN CN(C)/C=N/c1nsc2ccc(NS(=O)(=O)c3ccccc3)cc21 ZINC000102974758 222315979 /nfs/dbraw/zinc/31/59/79/222315979.db2.gz FFNLZKORVXNXRY-GZTJUZNOSA-N 0 0 360.464 3.319 1 30 FGEFRN COc1ccc(CN=Nc2cc(C)nc(-n3nc(C)cc3C)n2)c(OC)c1 ZINC000013133058 523459691 /nfs/dbraw/zinc/45/96/91/523459691.db2.gz 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COc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCSCC2)cc1 ZINC000072183659 205502214 /nfs/dbraw/zinc/50/22/14/205502214.db2.gz QBXYRGZQUOMOKP-JZJYNLBNSA-N 0 0 359.451 3.376 1 30 FGEFRN CO[C@@]12CCCC[C@@H]1[C@]1(C#N)C(=O)NC(=N)[C@]1(C#N)[C@H](c1ccccc1)O2 ZINC000096336647 205874631 /nfs/dbraw/zinc/87/46/31/205874631.db2.gz BHFZTHMVTUOTMP-RNEXODBNSA-N 0 0 364.405 3.258 2 30 FGEFRN C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@]21CCC(=O)O1 ZINC000169302454 206248565 /nfs/dbraw/zinc/24/85/65/206248565.db2.gz NHTJEVGHFHTPOI-RNXAVOFCSA-N 0 0 356.462 3.341 1 30 FGEFRN CCOC(=O)[C@]1(O)C[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)O1 ZINC000049803017 221028141 /nfs/dbraw/zinc/02/81/41/221028141.db2.gz YIOKZAQMXFNBDA-VLIAUNLRSA-N 0 0 362.397 3.225 1 30 FGEFRN C=CCN1c2cc(OC)ccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F ZINC000014943939 132373605 /nfs/dbraw/zinc/37/36/05/132373605.db2.gz FVVHENWIXWYFLI-KRWDZBQOSA-N 0 0 350.340 3.354 1 30 FGEFRN CC(C)CCn1ccc(-c2ccc(N3CCOCC3)cc2)c(C#N)c1=O ZINC000084668373 534987259 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ZINC000071294759 136138972 /nfs/dbraw/zinc/13/89/72/136138972.db2.gz DHISSFZAEYWUFK-UHFFFAOYSA-N 0 0 352.821 3.425 1 30 FGEFRN CCCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O ZINC000095588825 209084028 /nfs/dbraw/zinc/08/40/28/209084028.db2.gz SCGDDNNBHPWGBT-DEOSSOPVSA-N 0 0 350.436 3.296 1 30 FGEFRN C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C=C(C(F)(F)F)NN1 ZINC000028710419 581091457 /nfs/dbraw/zinc/09/14/57/581091457.db2.gz RYBKPGYFXRNMMU-LBPRGKRZSA-N 0 0 364.249 3.186 1 30 FGEFRN C=C1C(=O)C2=C[C@@H]1C[C@H](O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O ZINC000015116718 291065105 /nfs/dbraw/zinc/06/51/05/291065105.db2.gz BPMWBOSKRGOILK-FFLKSDMVSA-N 0 0 374.477 3.156 1 30 biogenic,in-vitro FGEFRN C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N\N=C\c1ccco1 ZINC000005578476 207107905 /nfs/dbraw/zinc/10/79/05/207107905.db2.gz IIEFQXYJVSDRSZ-VGCKYNLESA-N 0 0 369.446 3.351 1 30 FGEFRN CCCCCCCCS(=O)(=O)[C@@](C)(Cc1ccccc1)C(=O)NO ZINC000034801922 208112315 /nfs/dbraw/zinc/11/23/15/208112315.db2.gz 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361.423 3.151 1 30 FGEFRN CCCCCCCCOc1ccc(CC2(C)C(=O)NC(=O)NC2=O)cc1 ZINC000034801769 208112087 /nfs/dbraw/zinc/11/20/87/208112087.db2.gz UXMLHHOBOIXMAT-UHFFFAOYSA-N 0 0 360.454 3.341 1 30 FGEFRN CONC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1 ZINC000012365487 581098439 /nfs/dbraw/zinc/09/84/39/581098439.db2.gz DYVTYPINLOPJMV-UHFFFAOYSA-N 0 0 366.425 3.046 1 30 FGEFRN CC[C@H]1C#CC[C@@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628489 291068698 /nfs/dbraw/zinc/06/86/98/291068698.db2.gz SUKNUXFMQIGWTH-WBKMXMRLSA-N 0 0 374.477 3.456 1 30 biogenic,in-vitro FGEFRN CNC(=O)/C(=N/OC)c1ccccc1COc1ncc(Cl)cc1Cl ZINC000103195241 209248488 /nfs/dbraw/zinc/24/84/88/209248488.db2.gz QDXVQAPHXNACRS-KGENOOAVSA-N 0 0 368.220 3.064 1 30 FGEFRN COc1ccccc1NC1=CC(=O)C(Nc2ccccc2OC)=CC1=O ZINC000103214705 209248539 /nfs/dbraw/zinc/24/85/39/209248539.db2.gz JDSAQLXRLDGUPT-UHFFFAOYSA-N 0 0 350.374 3.147 1 30 FGEFRN COP(=O)(OC)[C@H](OC(=O)COc1ccc(C#N)cc1)c1ccco1 ZINC000103190697 209247941 /nfs/dbraw/zinc/24/79/41/209247941.db2.gz GFWZBFUEJNVWIW-INIZCTEOSA-N 0 0 365.278 3.258 1 30 FGEFRN C=CCC[C@@H]1CN(Cc2ccco2)S(=O)(=O)c2c(F)cccc2O1 ZINC000061931158 206688812 /nfs/dbraw/zinc/68/88/12/206688812.db2.gz BQJIXSPHMCTUBU-CQSZACIVSA-N 0 0 351.399 3.337 3 30 FGEFRN NC1=C(c2ccc(Br)cc2)C(=O)[C@H]2CCc3ccccc3N12 ZINC000003213607 206960158 /nfs/dbraw/zinc/96/01/58/206960158.db2.gz SOAYNLAFYDGCPV-OAHLLOKOSA-N 0 0 355.235 3.481 3 30 FGEFRN CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OC(=O)c1ccccc1 ZINC000040392725 208250646 /nfs/dbraw/zinc/25/06/46/208250646.db2.gz XISDMEPRTFFDJS-LJQANCHMSA-N 0 0 358.415 3.436 1 30 FGEFRN CCCCCCC/C=C/C(=O)N1[C@H](O)[C@@H]([C@@H](C)O)C(=O)[C@H]1CC(C)C ZINC000049888719 208423446 /nfs/dbraw/zinc/42/34/46/208423446.db2.gz USPHRMIDXYGOBA-MDXWBULRSA-N 0 0 353.503 3.045 1 30 FGEFRN CC(=O)c1ccc(N2CCN(c3nc4ccccc4nc3C#N)CC2)cc1 ZINC000026651928 136153219 /nfs/dbraw/zinc/15/32/19/136153219.db2.gz PVECKCSPZFWOKC-UHFFFAOYSA-N 0 0 357.417 3.031 1 30 FGEFRN N#Cc1cccc(-c2c(C(=O)N3CCCC[C@@H]3CO)cc3ccccn32)c1 ZINC000095555412 209078729 /nfs/dbraw/zinc/07/87/29/209078729.db2.gz KZZYOAHUNVIUHK-LJQANCHMSA-N 0 0 359.429 3.465 1 30 FGEFRN CCOC(=O)C1=C(C)NC(=Cc2c(C)nn(-c3ccccc3)c2Cl)C1=O ZINC000095590110 209083988 /nfs/dbraw/zinc/08/39/88/209083988.db2.gz WMDWIEHBBGNUNF-XNTDXEJSSA-N 0 0 371.824 3.184 1 30 FGEFRN C=CCC1=C[C@@]2(OC)C(=O)[C@@H](C1=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C ZINC000059586920 291066426 /nfs/dbraw/zinc/06/64/26/291066426.db2.gz HZOCXUMZNWMUHM-KKTCNXALSA-N 0 0 356.418 3.093 1 30 biogenic,in-vitro FGEFRN CC[C@H](C)C(=O)O[C@@H](C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000033832574 291068635 /nfs/dbraw/zinc/06/86/35/291068635.db2.gz XTGDSJYAIZDVKJ-ZBEGNZNMSA-N 0 0 358.390 3.327 1 30 biogenic,in-vitro FGEFRN CC1=CC(=O)c2c(O)ccc(C3=C(C)C(=O)c4cccc(O)c4C3=O)c2C1=O ZINC000085850673 291067903 /nfs/dbraw/zinc/06/79/03/291067903.db2.gz CKYANOPNBSDDHH-UHFFFAOYSA-N 0 0 374.348 3.276 1 30 biogenic,in-vitro FGEFRN COc1cc2oc(C)cc(O)c-2c(=O)c1C[C@H](C)C1=CC(=O)C[C@H](C)O1 ZINC000013385314 291072017 /nfs/dbraw/zinc/07/20/17/291072017.db2.gz GFQUJIAHKWWWGM-QWRGUYRKSA-N 0 0 358.390 3.256 1 30 biogenic,in-vitro FGEFRN COc1ccc2c(c1)occ(C#CCOC(=O)C1C(C)(C)C1(C)C)c2=O ZINC000064559214 206698250 /nfs/dbraw/zinc/69/82/50/206698250.db2.gz KUKGPGVQIKMQQD-UHFFFAOYSA-N 0 0 354.402 3.379 1 30 FGEFRN COC(=O)N1CCC2(CCN(C(=O)Nc3cccc(C#N)c3)CC2)CC1 ZINC000004238098 207007282 /nfs/dbraw/zinc/00/72/82/207007282.db2.gz OJHXYZAUTKRBGT-UHFFFAOYSA-N 0 0 356.426 3.035 1 30 FGEFRN Cc1cc(C#N)cc(Cl)c1CNc1c(N[C@@H](C)C(C)(C)C)c(=O)c1=O ZINC000028227498 207956045 /nfs/dbraw/zinc/95/60/45/207956045.db2.gz IGKXFYBDVKDARI-QPWOLYSUSA-N 0 0 359.857 3.243 1 30 FGEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cccc(Cl)c2)[C@@H]1O ZINC000040847247 208273188 /nfs/dbraw/zinc/27/31/88/208273188.db2.gz NCSBMDAOMUEETK-SJORKVTESA-N 0 0 356.809 3.215 1 30 FGEFRN CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C ZINC000040939857 208275782 /nfs/dbraw/zinc/27/57/82/208275782.db2.gz FTMKTNHRDXJCLC-DYVFJYSZSA-N 0 0 360.458 3.078 1 30 FGEFRN C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N/N=C\c1ccco1 ZINC000008624976 518844490 /nfs/dbraw/zinc/84/44/90/518844490.db2.gz IIEFQXYJVSDRSZ-CSERHWGWSA-N 0 0 369.446 3.351 1 30 FGEFRN C=C1CC[C@]23C(C(=O)OC)=CCC[C@H]2[C@]12C[C@H](c1ccoc1)O[C@H]2O[C@H]3O ZINC000169336336 210174706 /nfs/dbraw/zinc/17/47/06/210174706.db2.gz BQEWXAMCMSCDQX-YBZCJVABSA-N 0 0 372.417 3.248 1 30 FGEFRN C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(C)=C\[C@@H](C)C1 ZINC000169367753 210174855 /nfs/dbraw/zinc/17/48/55/210174855.db2.gz MRDSIEAKMVLPRW-HZDKDDMOSA-N 0 0 364.482 3.116 1 30 FGEFRN C#Cc1ccc([C@@H]2C=C(C(=O)OCC=C)O[C@H](OCC)[C@H]2CCCO)cc1 ZINC000013634566 210143332 /nfs/dbraw/zinc/14/33/32/210143332.db2.gz YEOYHFGEGGZHBB-IPJJNNNSSA-N 0 0 370.445 3.146 3 30 FGEFRN CCc1nc2c(o1)C(=O)C(Nc1ccc(C#N)cc1)=C(Br)C2=O ZINC000045259948 211812912 /nfs/dbraw/zinc/81/29/12/211812912.db2.gz PJXAIULUPIUWIL-UHFFFAOYSA-N 0 0 372.178 3.206 1 30 FGEFRN CCn1ccc2cc(/C(=N\N)c3cc(OC)c(OC)c(OC)c3)ccc21 ZINC000040938947 211764788 /nfs/dbraw/zinc/76/47/88/211764788.db2.gz OBNSUVYYGZMGPR-ZBJSNUHESA-N 0 0 353.422 3.398 1 30 FGEFRN CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1n1cc(-c2ccccc2)nn1 ZINC000040847956 211761512 /nfs/dbraw/zinc/76/15/12/211761512.db2.gz RUYXKPSHTCCWFE-OAQYLSRUSA-N 0 0 371.396 3.472 1 30 FGEFRN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1 ZINC000013493378 211036503 /nfs/dbraw/zinc/03/65/03/211036503.db2.gz XXQMHYGLGPUUDQ-AWNIVKPZSA-N 0 0 374.462 3.304 1 30 FGEFRN CC/N=c1/scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1 ZINC000013152689 211025917 /nfs/dbraw/zinc/02/59/17/211025917.db2.gz XJQCHMWUHJXDOM-VHEBQXMUSA-N 0 0 356.451 3.246 1 30 FGEFRN CN(C)C(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N\O ZINC000066111941 221241918 /nfs/dbraw/zinc/24/19/18/221241918.db2.gz PYOAVEUCOHLARR-PXLXIMEGSA-N 0 0 350.378 3.398 1 30 FGEFRN O=C1CCCC2=C1[C@H](c1ccncc1)N=C(Nc1nc3ccccc3o1)N2 ZINC000066157058 221243063 /nfs/dbraw/zinc/24/30/63/221243063.db2.gz NWRCGMAAWGAEJX-SFHVURJKSA-N 0 0 359.389 3.342 1 30 FGEFRN C[C@@H]1CN(c2ccncc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000096272420 132224740 /nfs/dbraw/zinc/22/47/40/132224740.db2.gz WHEMCEZISVNXFW-NOCBQHASSA-N 0 0 364.493 3.207 1 30 FGEFRN COc1nc(C)nc(/N=C/c2cc(Cl)cc(Br)c2[O-])n1 ZINC000096932899 222142298 /nfs/dbraw/zinc/14/22/98/222142298.db2.gz ZFUZLVYYHMPOHP-PJQLUOCWSA-N 0 0 357.595 3.061 1 30 FGEFRN CNC(=O)/C(=N\OC)c1ccccc1COc1cccc(OC(C)C)c1 ZINC000103194063 222324587 /nfs/dbraw/zinc/32/45/87/222324587.db2.gz BHAZIWLMGWVPDC-QOCHGBHMSA-N 0 0 356.422 3.149 1 30 FGEFRN COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@@H](O)C(C)(C)O2 ZINC000015216748 210182003 /nfs/dbraw/zinc/18/20/03/210182003.db2.gz BLZMHRPUJFCGIJ-ZAOIQFLMSA-N 0 0 354.402 3.371 3 30 FGEFRN COc1ccc(O[C@H]2[C@@H](/C=C/C#Cc3ccc(F)cc3F)OC[C@@H]2O)cc1 ZINC000007992594 210135476 /nfs/dbraw/zinc/13/54/76/210135476.db2.gz JSKNNMKBTDEFDE-VPOCJQGESA-N 0 0 372.367 3.088 1 30 FGEFRN C=CCC[C@@H](CCCCC)OC(=O)/C=C/[C@H](O)[C@@H](O)C[C@@H](O)CC=C ZINC000095571149 210086982 /nfs/dbraw/zinc/08/69/82/210086982.db2.gz PBHMXJVEZSAGND-XHERKDLZSA-N 0 0 354.487 3.050 3 30 FGEFRN CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1 ZINC000095589199 210085340 /nfs/dbraw/zinc/08/53/40/210085340.db2.gz KEPLBUUTAQCZOE-AWEZNQCLSA-N 0 0 373.460 3.429 1 30 in-vitro FGEFRN COc1cc(OC)c(OC)cc1C=NNc1cc(C)nc2ccccc21 ZINC000048308904 211870186 /nfs/dbraw/zinc/87/01/86/211870186.db2.gz KTIYIIDGQIKFBC-MTJSOVHGSA-N 0 0 351.406 3.437 1 30 FGEFRN CCCCCCCO[C@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O ZINC000043589928 211793562 /nfs/dbraw/zinc/79/35/62/211793562.db2.gz CKLWFVCQFNUUSP-MRXNPFEDSA-N 0 0 361.398 3.048 1 30 FGEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1O ZINC000040847721 211760883 /nfs/dbraw/zinc/76/08/83/211760883.db2.gz ZWWROLFBGFHLTP-SJORKVTESA-N 0 0 356.809 3.215 1 30 FGEFRN NC(N)=N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2sccn12 ZINC000029133534 211505927 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biogenic,in-vitro FGEFRN CCCCCCCCCCCCC(=O)[C@]1(O)[C@H](O)C=C[C@H]1OC(C)=O ZINC000095909280 291067910 /nfs/dbraw/zinc/06/79/10/291067910.db2.gz LIUJFRRXKUPNPQ-AQNXPRMDSA-N 0 0 354.487 3.460 1 30 biogenic,in-vitro FGEFRN COc1cc(CCC(=O)/C=C/CCc2ccc(O)c(OCO)c2)ccc1O ZINC000085597135 291070707 /nfs/dbraw/zinc/07/07/07/291070707.db2.gz AUGKANJFPPWKKU-HWKANZROSA-N 0 0 372.417 3.126 1 30 biogenic,in-vitro FGEFRN O=C1CCCC2=C1[C@@]1(CCSC1)N=C(Nc1nc3ccccc3o1)N2 ZINC000064622038 212041321 /nfs/dbraw/zinc/04/13/21/212041321.db2.gz GQQRFIAFNAYWPY-SFHVURJKSA-N 0 0 354.435 3.082 1 30 FGEFRN C[C@](O)(C(=O)Nc1ccc(/C(=N\O)c2ccccc2)cc1)C(F)(F)F ZINC000027851043 211472729 /nfs/dbraw/zinc/47/27/29/211472729.db2.gz AKGFRDSBOYVRFR-VOMLJKFNSA-N 0 0 352.312 3.165 1 30 FGEFRN COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(C#N)cc2)c1 ZINC000014946198 211105472 /nfs/dbraw/zinc/10/54/72/211105472.db2.gz MZICMPDADKBSMT-BHGWPJFGSA-N 0 0 369.388 3.142 1 30 FGEFRN CCN1c2cc(C3=NNC(=O)CC3)ccc2C(C=NN=C2CCCC2)C1=O ZINC000005432330 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C=CCN1CC[NH+]([C@H](c2ccccc2)c2ccc(C(=O)NCC)cc2)CC1 ZINC000028760654 210166697 /nfs/dbraw/zinc/16/66/97/210166697.db2.gz WEKIARYZTLDJGI-JOCHJYFZSA-N 0 0 363.505 3.329 1 30 FGEFRN O=C(N1CCC(F)(F)C1)N1CCc2nc(C#Cc3ccccc3)sc2C1 ZINC000096273034 210096685 /nfs/dbraw/zinc/09/66/85/210096685.db2.gz FXGSFYZZIHCOQJ-UHFFFAOYSA-N 0 0 373.428 3.362 1 30 FGEFRN COc1ccc(-c2oc3c(c2C#CC(C)(C)O)[C@H](OCCO)CC3)cc1 ZINC000095599170 210086565 /nfs/dbraw/zinc/08/65/65/210086565.db2.gz HUQWAMWHMLDSAN-QGZVFWFLSA-N 0 0 356.418 3.074 3 30 FGEFRN COc1ccc(C#C/C=C\C#Cc2cc(OC)c(OC)c(OC)c2)c(N)c1 ZINC000095591159 210085831 /nfs/dbraw/zinc/08/58/31/210085831.db2.gz FDSGKYZSUJIGEB-WAYWQWQTSA-N 0 0 363.413 3.263 1 30 FGEFRN COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#CCO)c2c1 ZINC000061969033 210080994 /nfs/dbraw/zinc/08/09/94/210080994.db2.gz MAYFWPHGGBFRMB-UHFFFAOYSA-N 0 0 372.467 3.324 3 30 FGEFRN C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]3CCC[C@H](C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]12 ZINC000033830320 291073362 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FGEFRN O=C1c2c(nc3ccccn32)C(Br)=C(c2ccccc2)C1=O ZINC000103281876 222332628 /nfs/dbraw/zinc/33/26/28/222332628.db2.gz UZYXKCWIVJPDSO-UHFFFAOYSA-N 0 0 353.175 3.363 1 30 FGEFRN CCOC(=O)C(N=Nc1ncnc2ccccc21)c1ccc(OC)cc1 ZINC000012472282 520396501 /nfs/dbraw/zinc/39/65/01/520396501.db2.gz XQDSYNMIJYDVKM-OQKWZONESA-N 0 0 350.378 3.018 1 30 FGEFRN C=CC[C@@]1(OC)C=C2C(=C(OC)C1=O)O[C@H](c1ccc3c(c1)OCO3)[C@H]2C ZINC000015043987 560228193 /nfs/dbraw/zinc/22/81/93/560228193.db2.gz UYSCLBYXRATPGF-ODLKPZKQSA-N 0 0 370.401 3.451 1 30 biogenic,in-vitro FGEFRN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O ZINC000014584769 571712265 /nfs/dbraw/zinc/71/22/65/571712265.db2.gz OOIYDCZXWGFDDL-UYTZDAIRSA-N 0 0 360.494 3.175 1 30 endogenous,in-man FGEFRN CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O ZINC000000602874 210251236 /nfs/dbraw/zinc/25/12/36/210251236.db2.gz SLDVCDFNTJZEEB-UHFFFAOYSA-N 0 0 360.406 3.475 1 30 FGEFRN CC(C)Oc1ccc(Oc2ncc(C#C[C@H](C)NC(=O)NO)s2)cc1 ZINC000028953081 210166214 /nfs/dbraw/zinc/16/62/14/210166214.db2.gz IWQSBPMTKZHAML-LBPRGKRZSA-N 0 0 361.423 3.151 1 30 FGEFRN C=C[C@@]1(C)CC(=O)[C@H]2[C@H](O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CCC[C@@]21C ZINC000027443708 210161117 /nfs/dbraw/zinc/16/11/17/210161117.db2.gz PLFAZJPFLYHZOZ-HGDYXINXSA-N 0 0 364.482 3.044 1 30 FGEFRN CCCC#CC#CC#CCCCCC[C@@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O ZINC000058603515 210073267 /nfs/dbraw/zinc/07/32/67/210073267.db2.gz JFKIPHVUVOTIDH-BVSLBCMMSA-N 0 0 374.477 3.414 1 30 FGEFRN COCOc1cc(C#Cc2cc(OC)c(OC)c(OC)c2)ccc1OC ZINC000045258731 210048558 /nfs/dbraw/zinc/04/85/58/210048558.db2.gz PEYQMQZFOFMQSV-UHFFFAOYSA-N 0 0 358.390 3.104 1 30 FGEFRN COc1c2ccc(=O)oc2c(C(C)(C)[C@@H]2CO2)c2c1[C@H]1O[C@H]1C(C)(C)O2 ZINC000043119253 211786992 /nfs/dbraw/zinc/78/69/92/211786992.db2.gz VWOFNMIGHNNDCW-UFMUVLMGSA-N 0 0 358.390 3.089 1 30 FGEFRN O=C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1C(=O)c1ccccc1 ZINC000013441344 211034573 /nfs/dbraw/zinc/03/45/73/211034573.db2.gz 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373.474 3.118 1 30 FGEFRN O=C(C=C1NC[C@H]2c3ccccc3CCN2C1=O)c1ccccc1Cl ZINC000096934368 222142365 /nfs/dbraw/zinc/14/23/65/222142365.db2.gz BHAOTJZACHQVLO-PNDHZVEESA-N 0 0 352.821 3.136 1 30 FGEFRN COc1cc(/C=C2\S/C(=N/c3ccc([N+](=O)[O-])cc3)NC2=O)ccc1O ZINC000103220015 222326048 /nfs/dbraw/zinc/32/60/48/222326048.db2.gz GLEZKNYIXXUBBC-DHDCSXOGSA-N 0 0 371.374 3.201 1 30 FGEFRN Cc1ccnc2c1C(=NNC(=N)N)C[C@H](c1cc(Cl)sc1Cl)C2 ZINC000013474726 220069894 /nfs/dbraw/zinc/06/98/94/220069894.db2.gz OVLZDIIQANTFTO-SMJKKVTBSA-N 0 0 368.293 3.466 1 30 FGEFRN COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c2ccccc12 ZINC000013683381 220085398 /nfs/dbraw/zinc/08/53/98/220085398.db2.gz TWMGTCHWKABTMI-UHFFFAOYSA-N 0 0 364.422 3.486 1 30 FGEFRN N#CCCN1N=C(c2ccc(OCc3ccc(Cl)cc3)cc2)OCC1=O ZINC000013826747 220096572 /nfs/dbraw/zinc/09/65/72/220096572.db2.gz UELDIJQYFGJQQI-UHFFFAOYSA-N 0 0 369.808 3.353 1 30 FGEFRN C=C(C)[C@H]1Cc2c(cc3occ(-c4ccc(O)cc4O)c(O)c-3c2=O)O1 ZINC000013864655 220097789 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