smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1[C@H]2[C@H](CO)[C@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c1)[C@@]2(O)OC ZINC000085546298 291519637 /nfs/dbraw/zinc/51/96/37/291519637.db2.gz PVCUTHKLMZNKNH-SKOLZNIJSA-N 0 0 462.586 4.497 1 30 biogenic,in-vitro JIEFRN C=C1C(=O)O[C@@H]2C3=C(C)[C@H]4C[C@]5(C(=O)O[C@@H]6[C@H]7C(C)=CC[C@@]78O[C@@]8(C)CC[C@H]65)[C@@]3(C4)[C@@](C)(O)CC[C@@H]12 ZINC000095909667 560059547 /nfs/dbraw/zinc/05/95/47/560059547.db2.gz AJSGVZRKBLZUOW-TWJXLTJYSA-N 0 0 492.612 4.171 1 30 biogenic,in-vitro JIEFRN C[C@]12C#CCCC(=O)O[C@H](C1)[C@]13C4=CO[C@@]2(CCC2=CC(=O)OC2)[C@@]1(C)[C@@H](O)CC[C@@]3(C)CCC4 ZINC000085542316 560071318 /nfs/dbraw/zinc/07/13/18/560071318.db2.gz INQPJGJUDIOTAV-IGUCLAEUSA-N 0 0 480.601 4.359 1 30 biogenic,in-vitro JIEFRN O=C1Nc2cc([N+](=O)[O-])ccc2NC1=C(NNc1ccccc1)[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000005733063 562934723 /nfs/dbraw/zinc/93/47/23/562934723.db2.gz RKTAPZMROCFGAE-IGWNHQODSA-N 0 0 462.422 4.087 1 30 JIEFRN C=CCOC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1 ZINC000013118593 562961313 /nfs/dbraw/zinc/96/13/13/562961313.db2.gz YOABRLKROQDGLI-HFZDXXHNSA-N 0 0 461.514 4.454 3 30 JIEFRN COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCc1ccccc1 ZINC000013528694 562971907 /nfs/dbraw/zinc/97/19/07/562971907.db2.gz IFAVFMRBYILKCW-UHFFFAOYSA-N 0 0 494.555 4.443 1 30 JIEFRN CC(C)(C)OC(=O)NCCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1 ZINC000013815524 562996343 /nfs/dbraw/zinc/99/63/43/562996343.db2.gz IXQDKSISTBCOHQ-MUUNZHRXSA-N 0 0 495.572 4.492 1 30 JIEFRN O=C(Nc1ccccc1)N(C(=O)OCC1=CS(=O)(=O)c2ccccc2C1=O)c1ccccc1 ZINC000027982719 563053638 /nfs/dbraw/zinc/05/36/38/563053638.db2.gz DRFOFKZBKVMNAD-UHFFFAOYSA-N 0 0 462.483 4.416 1 30 JIEFRN CCOC(=O)CCC(=O)N(O)[C@H](C)C#Cc1cc(-c2ccc(CC)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028110224 563056390 /nfs/dbraw/zinc/05/63/90/563056390.db2.gz IBHNUXSXSYSDKG-HXUWFJFHSA-N 0 0 489.572 4.411 1 30 JIEFRN CCC/N=C/C1=Cc2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 ZINC000028228600 563058225 /nfs/dbraw/zinc/05/82/25/563058225.db2.gz VREQTTLCKHDPGT-SHKFUQMTSA-N 0 0 467.518 4.240 1 30 JIEFRN CC(C)C[C@H](N[C@H](c1ccc(Br)cc1)C(F)(F)C(F)(F)F)C(=O)NCC#N ZINC000028526321 563067935 /nfs/dbraw/zinc/06/79/35/563067935.db2.gz HIPSSQLFCHXZID-UONOGXRCSA-N 0 0 456.253 4.332 1 30 JIEFRN COc1ccc(/C=C/C(=O)c2ccc3c(c2)oc(=O)n3CN2CCN(c3ccccc3OC)CC2)cc1 ZINC000028963898 563089294 /nfs/dbraw/zinc/08/92/94/563089294.db2.gz JZTRNHQCUWOLCP-NTEUORMPSA-N 0 0 499.567 4.288 1 30 JIEFRN Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(Cl)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1 ZINC000029039772 563091164 /nfs/dbraw/zinc/09/11/64/563091164.db2.gz ROZSKUGTEUMAMI-QFIPXVFZSA-N 0 0 489.981 4.193 1 30 JIEFRN C=C1C[C@H]2O[C@H]3[C@@H]4[C@H]2[C@](C)(OC(=O)CCC)CC[C@@H]4[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OC(C)=O ZINC000034074275 563111988 /nfs/dbraw/zinc/11/19/88/563111988.db2.gz VFRMMXJTKVAFEN-IPKSYINOSA-N 0 0 462.583 4.122 1 30 JIEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cc(F)cc(F)c2Cl)c(F)c1 ZINC000034802658 563116130 /nfs/dbraw/zinc/11/61/30/563116130.db2.gz JZLYGUQUKNIYJK-MRVPVSSYSA-N 0 0 472.876 4.129 1 30 JIEFRN CS(=O)(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1 ZINC000034806469 563116520 /nfs/dbraw/zinc/11/65/20/563116520.db2.gz OCIWPANAIKUPNH-UHFFFAOYSA-N 0 0 479.505 4.041 1 30 JIEFRN CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C#N)c3)c3ccccc32)CC1 ZINC000036089473 563122004 /nfs/dbraw/zinc/12/20/04/563122004.db2.gz KFJWHJLUTALKOZ-UHFFFAOYSA-N 0 0 470.964 4.334 1 30 JIEFRN CC(=O)OC/C=C(\COC(C)=O)[C@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]21CO1)OC(C)=O ZINC000036445914 563130254 /nfs/dbraw/zinc/13/02/54/563130254.db2.gz RWPGHNGOXXPBCL-DDTFQBLCSA-N 0 0 464.599 4.372 1 30 JIEFRN COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)[C@@H](OC(C)=O)C2)cc1Cl ZINC000038563654 563135051 /nfs/dbraw/zinc/13/50/51/563135051.db2.gz MZVDETOUTBFLQB-FGGSVNHKSA-N 0 0 461.898 4.451 1 30 JIEFRN COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C#N)cn2)c2ccc(OC)nc2)cc1 ZINC000040380663 563137695 /nfs/dbraw/zinc/13/76/95/563137695.db2.gz IKFCIRVGTAQXPA-UHFFFAOYSA-N 0 0 486.553 4.428 1 30 JIEFRN C=CCNC(=O)c1cccc(Oc2ccc(NC(=O)NC(=O)c3ccccc3[N+](=O)[O-])cc2)c1 ZINC000040393724 563138561 /nfs/dbraw/zinc/13/85/61/563138561.db2.gz NJHRXXLRBBTYOV-UHFFFAOYSA-N 0 0 460.446 4.265 1 30 JIEFRN COc1cc(C2=C(c3cc(C)c(OC)c(C)c3)[C@@H](OC(C)=O)C/C2=N/O)cc(OC)c1OC ZINC000040753230 563147747 /nfs/dbraw/zinc/14/77/47/563147747.db2.gz XOUDQFOEUBBCDQ-KQBNZFRXSA-N 0 0 455.507 4.414 1 30 JIEFRN CC(C)Cc1cc(COc2ccc(N3CCN([C@@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1 ZINC000040875535 563152306 /nfs/dbraw/zinc/15/23/06/563152306.db2.gz GLIVYUJJIWSFBP-SFHVURJKSA-N 0 0 462.550 4.148 1 30 JIEFRN CCCCCCCCCCCCCCCCOC[C@H](CO[C@H]1C[C@@H](O)[C@H](O)[C@H](CO)O1)OC ZINC000043335517 563169548 /nfs/dbraw/zinc/16/95/48/563169548.db2.gz SMHXRKXAIDCMRY-RTJMFUJLSA-N 0 0 476.695 4.345 1 30 JIEFRN Cc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000045496653 563195766 /nfs/dbraw/zinc/19/57/66/563195766.db2.gz BECGQBDLADDXNK-UHFFFAOYSA-N 0 0 474.590 4.452 1 30 JIEFRN O=C1C=C[C@]2(O)c3cc4ccc(O)c5c4c(c3C3(Oc4cccc6cccc(c64)O3)[C@H]12)C=CC5=O ZINC000048998316 563196597 /nfs/dbraw/zinc/19/65/97/563196597.db2.gz FILDGUAQQYKJCM-IZLXSDGUSA-N 0 0 460.441 4.489 1 30 JIEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)O[C@@H](O)[C@H]4O[C@]43[C@]12C ZINC000049881527 563204587 /nfs/dbraw/zinc/20/45/87/563204587.db2.gz HHSTXJWHDONYGM-FKJVUSIGSA-N 0 0 486.605 4.144 1 30 JIEFRN COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OC/C=C\2 ZINC000059151448 563208891 /nfs/dbraw/zinc/20/88/91/563208891.db2.gz LMOIMHSPFQECJG-XBKFQHLESA-N 0 0 454.523 4.081 1 30 JIEFRN C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@]34O[C@@]4(C)CC[C@H]21 ZINC000095909669 291519250 /nfs/dbraw/zinc/51/92/50/291519250.db2.gz ZIEXIIVSXSCSRL-KYHVQWHXSA-N 0 0 492.612 4.027 1 30 biogenic,in-vitro JIEFRN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000102546263 130200805 /nfs/dbraw/zinc/20/08/05/130200805.db2.gz DFVNKKBCEGHVBS-JXASBELESA-N 0 0 456.498 4.036 3 30 JIEFRN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102562621 130210169 /nfs/dbraw/zinc/21/01/69/130210169.db2.gz ZDHUGFUZDDLUKS-KZAOTLPMSA-N 0 0 457.530 4.027 3 30 JIEFRN Cc1cc(-c2ccc(C#N)cc2)sc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000000841012 562919262 /nfs/dbraw/zinc/91/92/62/562919262.db2.gz KDKUWJOVWJMYKJ-PUAOIOHZSA-N 0 0 493.539 4.171 1 30 JIEFRN C=C1[C@H]([C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 ZINC000003978088 562931396 /nfs/dbraw/zinc/93/13/96/562931396.db2.gz BFUCTROUWLSVBH-XNRPKISWSA-N 0 0 468.546 4.338 1 30 JIEFRN CC(C)(C)OC(=O)n1cc([C@@H]2CN(O)C(=O)[C@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 ZINC000005579684 562934261 /nfs/dbraw/zinc/93/42/61/562934261.db2.gz DNTZMDPLXXVPOG-IDISGSTGSA-N 0 0 475.545 4.301 1 30 JIEFRN CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1 ZINC000008860716 562955215 /nfs/dbraw/zinc/95/52/15/562955215.db2.gz UDOUIUBVHUZUPU-MHZLTWQESA-N 0 0 481.545 4.102 1 30 JIEFRN CNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(F)cc2)=N1 ZINC000013559253 562974767 /nfs/dbraw/zinc/97/47/67/562974767.db2.gz QTACMYONLNKRHY-NRFANRHFSA-N 0 0 470.957 4.247 1 30 JIEFRN Cn1c(CO[C@H](c2c[nH]cn2)c2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O ZINC000013587399 562977204 /nfs/dbraw/zinc/97/72/04/562977204.db2.gz KUOWLXTXIHNMPW-DEOSSOPVSA-N 0 0 455.905 4.478 1 30 JIEFRN CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccc(C#N)cc3)c(F)c2)C(=O)O1 ZINC000013648793 562980873 /nfs/dbraw/zinc/98/08/73/562980873.db2.gz XUALBZCTIBIZEV-XJBHOSEGSA-N 0 0 458.287 4.052 1 30 JIEFRN C=CCCN([C@@H](CC(C)C)C(=O)OC)S(=O)(=O)c1cc(Br)ccc1Br ZINC000013659627 562982012 /nfs/dbraw/zinc/98/20/12/562982012.db2.gz JSYAKOBDFPUMHV-HNNXBMFYSA-N 0 0 497.249 4.366 3 30 JIEFRN C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)NCc2cccc(C#N)c2)c(F)c1 ZINC000013740771 562986928 /nfs/dbraw/zinc/98/69/28/562986928.db2.gz IJZWNCOLMNECHC-UHFFFAOYSA-N 0 0 493.542 4.121 1 30 JIEFRN N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1 ZINC000013813421 562995998 /nfs/dbraw/zinc/99/59/98/562995998.db2.gz RHXLRBJBYOPEAL-RUZDIDTESA-N 0 0 483.597 4.104 1 30 JIEFRN COc1cc(CNC(=S)N(O)Cc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O ZINC000028468931 563065149 /nfs/dbraw/zinc/06/51/49/563065149.db2.gz GQYUAQOQXZRNIN-UHFFFAOYSA-N 0 0 451.614 4.041 1 30 JIEFRN Cc1c(Br)cccc1Nc1c(C#N)cnc2cnc(NCCN3CCOCC3)cc21 ZINC000028529732 563068555 /nfs/dbraw/zinc/06/85/55/563068555.db2.gz FKWYYDQDYYWWEJ-UHFFFAOYSA-N 0 0 467.371 4.060 1 30 JIEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1ccc(Cl)cc1 ZINC000028866238 563083695 /nfs/dbraw/zinc/08/36/95/563083695.db2.gz NULKQOQUGAKMTR-OAHLLOKOSA-N 0 0 460.152 4.177 1 30 JIEFRN CC(C)(C)OC(=O)N1C(=O)[C@@H]2CC#C/C=C\C#C[C@@H](OC(=O)CCc3cccc4ccccc43)[C@H]21 ZINC000029063018 563094076 /nfs/dbraw/zinc/09/40/76/563094076.db2.gz MYMFSBGBDBDIGO-KQCIVHKJSA-N 0 0 469.537 4.413 1 30 JIEFRN COc1cc([C@@H]2C3=C(NC(=O)[C@@H]2C#N)c2ccc4ccccc4c2OCC3)cc(OC)c1OC ZINC000031910383 563109235 /nfs/dbraw/zinc/10/92/35/563109235.db2.gz HQCRZXNIWBQGSF-NFBKMPQASA-N 0 0 456.498 4.413 1 30 JIEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cccc(Cl)c2Cl)cc1 ZINC000034802667 563116150 /nfs/dbraw/zinc/11/61/50/563116150.db2.gz XRZTUYWDBQIEKV-SNVBAGLBSA-N 0 0 453.351 4.365 1 30 JIEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 ZINC000034802662 563116178 /nfs/dbraw/zinc/11/61/78/563116178.db2.gz UPDYDHWQTGQYMR-SNVBAGLBSA-N 0 0 453.351 4.365 1 30 JIEFRN CCCCCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)C(C)(C)OC(=O)[C@H]1C ZINC000038140037 563131136 /nfs/dbraw/zinc/13/11/36/563131136.db2.gz DDBPETVFTOPHDM-XXTHSBEZSA-N 0 0 475.626 4.051 1 30 JIEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000040954478 563160533 /nfs/dbraw/zinc/16/05/33/563160533.db2.gz IYGKIJUHLXBVCF-GFXXQUIISA-N 0 0 484.589 4.353 1 30 JIEFRN CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)NO)CC2)c1 ZINC000040976536 563162151 /nfs/dbraw/zinc/16/21/51/563162151.db2.gz ZABUEZYWKJKVJI-NYMACZPPSA-N 0 0 497.680 4.457 1 30 JIEFRN CNC(=O)c1cc(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O ZINC000043174892 563168143 /nfs/dbraw/zinc/16/81/43/563168143.db2.gz IVORQAQKBHVZHS-UHFFFAOYSA-N 0 0 477.446 4.249 1 30 JIEFRN C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000044387216 563172388 /nfs/dbraw/zinc/17/23/88/563172388.db2.gz OBQXVTQWJVSZAL-XMEJKLEXSA-N 0 0 474.638 4.146 1 30 JIEFRN C[C@H](N=CC=CN[C@@H](C)C(=O)O[C@@H](C)OCc1ccccc1)C(=O)O[C@@H](C)OCc1ccccc1 ZINC000045338782 563190833 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HTBZRTWABJCGLY-QHCPKHFHSA-N 0 0 465.513 4.483 1 30 JIEFRN C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3 ZINC000013572660 562975600 /nfs/dbraw/zinc/97/56/00/562975600.db2.gz CGWKMZYZZCWGCK-DITIAMETSA-N 0 0 482.529 4.285 3 30 JIEFRN CCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000013782753 562992733 /nfs/dbraw/zinc/99/27/33/562992733.db2.gz ZTCBHOFUKJGZBF-ZEQRLZLVSA-N 0 0 477.605 4.164 1 30 JIEFRN C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 ZINC000014084299 563005483 /nfs/dbraw/zinc/00/54/83/563005483.db2.gz WVKFHDQYUUKJST-UHFFFAOYSA-N 0 0 482.562 4.090 1 30 JIEFRN CCCCCCCCCCCC(=O)N1C(=O)OC[C@H]1CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000014278102 563005771 /nfs/dbraw/zinc/00/57/71/563005771.db2.gz GFWOXNLXNCLUMK-IBGZPJMESA-O 0 0 465.548 4.095 1 30 JIEFRN NC(=O)N(O)CCC#Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1 ZINC000022445489 563017036 /nfs/dbraw/zinc/01/70/36/563017036.db2.gz 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in-vivo JIEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1cccc(Cl)c1 ZINC000028866425 563083750 /nfs/dbraw/zinc/08/37/50/563083750.db2.gz ACWCYADVAMCRRE-HNNXBMFYSA-N 0 0 460.152 4.177 1 30 JIEFRN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H](OC(=O)c1ccc(C)cc1)C1=CCOC1=O ZINC000028956313 563088349 /nfs/dbraw/zinc/08/83/49/563088349.db2.gz SADURYOHYPUEPN-SKWSRTDQSA-N 0 0 468.590 4.136 1 30 JIEFRN CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(C#N)cc1 ZINC000029127461 563095741 /nfs/dbraw/zinc/09/57/41/563095741.db2.gz YSMAYCGTQMLFGW-CYTIEHJZSA-N 0 0 490.519 4.092 1 30 JIEFRN COc1ccc([C@H]2CC(=O)N([C@@H]3c4cc(C#N)ccc4OC(C)(C)[C@H]3O)C2)cc1OC1CCCC1 ZINC000029415153 563103573 /nfs/dbraw/zinc/10/35/73/563103573.db2.gz ZBWMHPXPSIOXHC-PIVNMMCNSA-N 0 0 476.573 4.477 1 30 JIEFRN CCCCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1)[C@@H](O)CS ZINC000034801634 563115582 /nfs/dbraw/zinc/11/55/82/563115582.db2.gz UVHJPRIQTAISRK-VABKMULXSA-N 0 0 450.689 4.144 1 30 JIEFRN 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CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1cccc(Cl)c1 ZINC000028866428 563083723 /nfs/dbraw/zinc/08/37/23/563083723.db2.gz ACWCYADVAMCRRE-OAHLLOKOSA-N 0 0 460.152 4.177 1 30 JIEFRN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H](OC(=O)c1ccc(C)cc1)C1=CCOC1=O ZINC000028956311 563088351 /nfs/dbraw/zinc/08/83/51/563088351.db2.gz SADURYOHYPUEPN-IBDUDAEKSA-N 0 0 468.590 4.136 1 30 JIEFRN CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@]2(O)C=C(Cl)C(=O)[C@@](Cl)(C2)[C@H]1O ZINC000029042099 563091799 /nfs/dbraw/zinc/09/17/99/563091799.db2.gz WDCSNVYLZCMUNB-WFXSWVRYSA-N 0 0 458.426 4.149 1 30 JIEFRN C[C@@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1 ZINC000034802694 563116153 /nfs/dbraw/zinc/11/61/53/563116153.db2.gz LECZVUDPEPTPPX-NSHDSACASA-N 0 0 452.458 4.077 1 30 JIEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cccc(C(F)(F)F)c2F)cc1 ZINC000034802697 563116163 /nfs/dbraw/zinc/11/61/63/563116163.db2.gz NENVCNHSBHKOSN-SNVBAGLBSA-N 0 0 470.448 4.216 1 30 JIEFRN 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HHSTXJWHDONYGM-ZAFRXEMCSA-N 0 0 486.605 4.144 1 30 JIEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)O[C@H](O)[C@H]4O[C@]43[C@]12C ZINC000049881532 563204615 /nfs/dbraw/zinc/20/46/15/563204615.db2.gz WVWLZJICFMEPEX-ZAFRXEMCSA-N 0 0 488.621 4.368 1 30 JIEFRN C[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2ccccc2c1)C(=O)NO ZINC000053156344 563205098 /nfs/dbraw/zinc/20/50/98/563205098.db2.gz MHIFGXNSNUWQOT-HHHXNRCGSA-N 0 0 490.581 4.460 1 30 JIEFRN C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C ZINC000058587284 563207969 /nfs/dbraw/zinc/20/79/69/563207969.db2.gz UWGRWFCLGQWKPR-UFUFLPMNSA-N 0 0 478.576 4.326 1 30 JIEFRN CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165357 571760346 /nfs/dbraw/zinc/76/03/46/571760346.db2.gz DSOWUEHXZJUNID-WHXUGTBJSA-N 0 0 451.541 4.240 1 30 endogenous,in-man JIEFRN CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCC[C@@H]2C1=O ZINC000100781582 581099304 /nfs/dbraw/zinc/09/93/04/581099304.db2.gz VUQNOBWFSJDGRL-HKBOAZHASA-N 0 0 452.532 4.390 1 30 JIEFRN CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(\C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1 ZINC000003260739 194255053 /nfs/dbraw/zinc/25/50/53/194255053.db2.gz WGDJQJACRVASFG-GZVQDSBMSA-N 0 0 497.620 4.437 1 30 JIEFRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1cccs1 ZINC000004641153 194393202 /nfs/dbraw/zinc/39/32/02/194393202.db2.gz YLONCNDOFMSZHY-UWSIMGETSA-N 0 0 495.597 4.471 1 30 JIEFRN COc1cc2c3c(c1OC)-c1c4c(ccc1C[C@@]3(C#N)N(C(=O)c1ccccc1)CC2)OCO4 ZINC000001619617 562921696 /nfs/dbraw/zinc/92/16/96/562921696.db2.gz VRXSSIKSYXDIOR-MHZLTWQESA-N 0 0 454.482 4.073 1 30 JIEFRN CNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccc(F)c(F)c1 ZINC000003797900 562928408 /nfs/dbraw/zinc/92/84/08/562928408.db2.gz JHOFTIXFQSLUDA-VFNWGFHPSA-N 0 0 453.580 4.115 1 30 JIEFRN CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3CC[C@H]12 ZINC000008035964 562938876 /nfs/dbraw/zinc/93/88/76/562938876.db2.gz VUIMNZNCXDJOPA-GYKIXEIESA-N 0 0 486.653 4.137 1 30 JIEFRN C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1C[C@@H](O)C(C)(C)[C@@H](CC(=O)OC)[C@@]12C ZINC000008681192 562951157 /nfs/dbraw/zinc/95/11/57/562951157.db2.gz QFRUZVNPYYYLAN-WRCMNZJXSA-N 0 0 472.578 4.354 1 30 JIEFRN COc1ccc(C(=O)On2c(=O)c3ccccc3nc2-c2ccc(Br)cc2)cc1 ZINC000008829958 562955083 /nfs/dbraw/zinc/95/50/83/562955083.db2.gz AZIQVQCACXYRFM-UHFFFAOYSA-N 0 0 451.276 4.104 3 30 aggregator JIEFRN N#Cc1ccc2cc1Oc1cccc(c1)[C@@H](c1ccccc1)N1CC[C@@H](NCc3cncn3C2)C1=O ZINC000013473909 562966450 /nfs/dbraw/zinc/96/64/50/562966450.db2.gz UEBNHTSMTQUOQB-IXCJQBJRSA-N 0 0 475.552 4.389 1 30 JIEFRN CCCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1 ZINC000013521089 562970911 /nfs/dbraw/zinc/97/09/11/562970911.db2.gz DTPBPOWGEIFZGM-UHFFFAOYSA-N 0 0 466.987 4.046 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/nfs/dbraw/zinc/13/69/92/563136992.db2.gz JQVMQKKORFQNLK-LDNYTNMNSA-N 0 0 481.501 4.398 1 30 JIEFRN N#CCCCOc1ccc2c(c1)CCc1c3c(c4ccccc4n3CCO)c3c(c1-2)C(=O)NC3 ZINC000040391869 563137936 /nfs/dbraw/zinc/13/79/36/563137936.db2.gz XPORZLJQPQEYTM-UHFFFAOYSA-N 0 0 451.526 4.478 1 30 JIEFRN NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO ZINC000040393256 563138344 /nfs/dbraw/zinc/13/83/44/563138344.db2.gz BKHGWMSYWJIRLD-LXFBAYGMSA-N 0 0 467.525 4.020 1 30 in-vitro JIEFRN COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccc(F)cc2Br)cc1 ZINC000040917255 563155823 /nfs/dbraw/zinc/15/58/23/563155823.db2.gz HWOMHXMYOQOTIQ-UHFFFAOYSA-N 0 0 498.356 4.452 1 30 in-vitro JIEFRN CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc2)C[C@@H]1C(=O)NO ZINC000040972657 563161430 /nfs/dbraw/zinc/16/14/30/563161430.db2.gz GBUGLSYBWAMTLA-DVECYGJZSA-N 0 0 488.462 4.450 1 30 JIEFRN Cc1cc(C)cc(Sc2c(I)c(=O)[nH]c(C)c2CN(C)CCC#N)c1 ZINC000045283468 563183465 /nfs/dbraw/zinc/18/34/65/563183465.db2.gz NRYOWUIKVAEZOT-UHFFFAOYSA-N 0 0 467.376 4.401 1 30 JIEFRN CS(=O)(=O)N1CC[C@H](N(Cc2cccc(C(F)(F)F)c2)c2ccc(C#N)c(Cl)c2)C1 ZINC000045335664 563190041 /nfs/dbraw/zinc/19/00/41/563190041.db2.gz LOEUVGBTLRPLCH-SFHVURJKSA-N 0 0 457.905 4.271 1 30 JIEFRN C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)OCC)ccc(O)c4c(=O)c3c2[C@@H]1O ZINC000049032595 563197980 /nfs/dbraw/zinc/19/79/80/563197980.db2.gz OHGILYFGAZVMFG-BVZALQNUSA-N 0 0 468.546 4.297 1 30 JIEFRN Clc1ccc(CN=Nc2nc(NCc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1 ZINC000049816803 563204401 /nfs/dbraw/zinc/20/44/01/563204401.db2.gz IYCIGGVYYHESMS-AFUMVMLFSA-N 0 0 458.353 4.073 1 30 JIEFRN C[NH2+]CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3[O-])nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000053295207 563205614 /nfs/dbraw/zinc/20/56/14/563205614.db2.gz ZRGNHLVJDQJHPA-UHFFFAOYSA-N 0 0 485.475 4.135 1 30 JIEFRN CCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000032840589 571745494 /nfs/dbraw/zinc/74/54/94/571745494.db2.gz CKPBBEOJHAPPBT-HXUWFJFHSA-N 0 0 453.557 4.464 1 30 endogenous,in-man JIEFRN CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000100777768 574418760 /nfs/dbraw/zinc/41/87/60/574418760.db2.gz RJEBVLDZINEMCO-BGHAPSBESA-N 0 0 488.709 4.262 1 30 endogenous,in-man JIEFRN CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCC[C@@H]2C1=O ZINC000100781564 581099153 /nfs/dbraw/zinc/09/91/53/581099153.db2.gz VUQNOBWFSJDGRL-PCCBWWKXSA-N 0 0 452.532 4.390 1 30 JIEFRN CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCC[C@@H]2C1=O ZINC000100781570 581099262 /nfs/dbraw/zinc/09/92/62/581099262.db2.gz VUQNOBWFSJDGRL-QHAWAJNXSA-N 0 0 452.532 4.390 1 30 JIEFRN CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000085480416 717136437 /nfs/dbraw/zinc/13/64/37/717136437.db2.gz IGUSRVYUJQRZAP-OAQYLSRUSA-O 0 0 482.575 4.222 1 30 JIEFRN CN(c1ccccc1)c1ccc(/C=c2/s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1 ZINC000008666210 523653395 /nfs/dbraw/zinc/65/33/95/523653395.db2.gz WGDJQJACRVASFG-LTARVJGMSA-N 0 0 497.620 4.437 1 30 JIEFRN Cc1ccc(CNN/C=N/C(=O)c2nc(Cl)c(NCc3ccc(Cl)cc3)nc2N)c(C)c1 ZINC000033902553 524589015 /nfs/dbraw/zinc/58/90/15/524589015.db2.gz OTVLDNYCQTWHCT-UHFFFAOYSA-N 0 0 472.380 4.057 1 30 in-vitro JIEFRN O=c1/c(=C\c2ccc3ccncc3c2)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N=2 ZINC000015973954 527432851 /nfs/dbraw/zinc/43/28/51/527432851.db2.gz KYHGCSAOGYGZOO-LYRGBEMXSA-N 0 0 471.969 4.170 1 30 JIEFRN C=C1C(=O)O[C@@H]2C3=C(C)[C@H]4C[C@]5(C(=O)O[C@@H]6[C@H]7C(C)=CC[C@@]78O[C@@]8(C)CC[C@H]65)[C@@]3(C4)[C@](C)(O)CC[C@@H]12 ZINC000095909666 560059576 /nfs/dbraw/zinc/05/95/76/560059576.db2.gz AJSGVZRKBLZUOW-QEBSJFLJSA-N 0 0 492.612 4.171 1 30 biogenic,in-vitro JIEFRN COc1cc2c(cc1O)CC#C[C@@H](c1ccc(O)c(OC)c1)C[C@H](OC(C)=O)C[C@@H](OC(C)=O)CC2 ZINC000085595526 560063742 /nfs/dbraw/zinc/06/37/42/560063742.db2.gz SLSANEHOKXFASE-YGOYIFOWSA-N 0 0 496.556 4.035 1 30 biogenic,in-vitro JIEFRN O=C(NO)[C@@H](CCn1nnc2ccccc2c1=O)CSc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000001494448 562920414 /nfs/dbraw/zinc/92/04/14/562920414.db2.gz NOCFVGZKPITVEY-SFHVURJKSA-N 0 0 480.977 4.416 1 30 JIEFRN C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12 ZINC000003821593 562929321 /nfs/dbraw/zinc/92/93/21/562929321.db2.gz PJKWYBIJVPNFJI-FBLLAGFSSA-N 0 0 475.589 4.438 1 30 JIEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OCc2ccccc2)c1C3 ZINC000003927143 562929970 /nfs/dbraw/zinc/92/99/70/562929970.db2.gz KSOLLEOAZBEHEI-NVIKKKOISA-N 0 0 495.535 4.020 1 30 JIEFRN Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2ccccc2)c1 ZINC000013470947 562965397 /nfs/dbraw/zinc/96/53/97/562965397.db2.gz MSEWXEHJUWCBHP-RDGATRHJSA-N 0 0 493.966 4.354 1 30 JIEFRN N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CC[C@@H](NCc3cncn3C2)C1=O ZINC000013473913 562966534 /nfs/dbraw/zinc/96/65/34/562966534.db2.gz BDXLTTUQHGMFEE-RUZDIDTESA-N 0 0 461.525 4.471 1 30 JIEFRN CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccccc3C#N)c(F)c2)C(=O)O1 ZINC000013648788 562980904 /nfs/dbraw/zinc/98/09/04/562980904.db2.gz SKIXJFOVAMEJBA-WKXPIEGGSA-N 0 0 458.287 4.052 1 30 JIEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)CC1 ZINC000013833233 563000262 /nfs/dbraw/zinc/00/02/62/563000262.db2.gz GNVBBCNPKCDRQD-KAYWLYCHSA-N 0 0 497.599 4.157 1 30 JIEFRN N#Cc1ncc2nc1OCCCCCOc1cc(NCc3cnco3)c(Cl)cc1NC(=O)N2 ZINC000014958288 563008052 /nfs/dbraw/zinc/00/80/52/563008052.db2.gz DDTPXZJCQQTFNY-UHFFFAOYSA-N 0 0 469.889 4.187 1 30 JIEFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cc(C)cc2-c2ccco2)cc1 ZINC000026277777 563025287 /nfs/dbraw/zinc/02/52/87/563025287.db2.gz CBKKHHSQVZVIBM-UHFFFAOYSA-N 0 0 493.541 4.173 1 30 JIEFRN Cc1c(/C(=N/N)c2ccccc2)nnc2c3c(nn21)nnc(-c1ccccc1)c3-c1ccccc1 ZINC000028368112 563062118 /nfs/dbraw/zinc/06/21/18/563062118.db2.gz PLYLXIUSEBESMA-XLVZBRSZSA-N 0 0 456.513 4.421 1 30 JIEFRN Cc1cc(NC(=O)CN2CCN(c3ccc(Br)cc3C#N)CC2)ccc1Br ZINC000028370634 563062309 /nfs/dbraw/zinc/06/23/09/563062309.db2.gz XODCREZKVJXLKW-UHFFFAOYSA-N 0 0 492.215 4.152 1 30 JIEFRN CCCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OC)c(C)c4c5ccccc5[nH]c43)nc2C1=O ZINC000028640663 563072212 /nfs/dbraw/zinc/07/22/12/563072212.db2.gz CHJZMBAOPQIKFB-UHFFFAOYSA-N 0 0 482.496 4.052 1 30 JIEFRN C=C(Br)CN1[C@@H]2CC[C@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 ZINC000028768135 563078906 /nfs/dbraw/zinc/07/89/06/563078906.db2.gz DLPVJOABBWHGLU-NCOADZHNSA-N 0 0 490.179 4.309 1 30 JIEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1cccnc1Cl)NC(=O)c1ccc(Cl)cc1 ZINC000028866315 563083727 /nfs/dbraw/zinc/08/37/27/563083727.db2.gz CYJNNAUMOWSXGY-HNNXBMFYSA-N 0 0 460.152 4.177 1 30 JIEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccc(C(F)(F)F)nc1)NC(=O)c1cc(F)cc(F)c1 ZINC000028866470 563083730 /nfs/dbraw/zinc/08/37/30/563083730.db2.gz AKRCFPVGGYKXJI-HNNXBMFYSA-N 0 0 495.239 4.167 1 30 JIEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccc(C(F)(F)F)nc1)NC(=O)c1cccc(F)c1 ZINC000028866492 563083739 /nfs/dbraw/zinc/08/37/39/563083739.db2.gz LXKJGURDUNZFTF-HNNXBMFYSA-N 0 0 477.249 4.028 1 30 JIEFRN CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCCC(=O)[O-])cc1 ZINC000029129230 563096739 /nfs/dbraw/zinc/09/67/39/563096739.db2.gz SNKKIRHQIJPOAM-UHFFFAOYSA-N 0 0 482.968 4.170 1 30 JIEFRN N#Cc1c(NC(=O)c2ccco2)nc(-c2ccc(F)cc2[O-])cc1-c1cccc(N2CC[NH2+]CC2)c1 ZINC000034783317 563115071 /nfs/dbraw/zinc/11/50/71/563115071.db2.gz UCWLBOAGWWOUDD-UHFFFAOYSA-N 0 0 483.503 4.387 1 30 JIEFRN CCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1)[C@H](O)CS ZINC000034801633 563115524 /nfs/dbraw/zinc/11/55/24/563115524.db2.gz UVHJPRIQTAISRK-XPWALMASSA-N 0 0 450.689 4.144 1 30 JIEFRN N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(/C=C/C(N)=O)cc3)C2=S)cc1C(F)(F)F ZINC000034808589 563116509 /nfs/dbraw/zinc/11/65/09/563116509.db2.gz MYVOOQGUGYHSRI-RUDMXATFSA-N 0 0 470.476 4.136 1 30 JIEFRN C=CCCCCCCCCCN1c2ccc(S(=O)(=O)N3CCC[C@H]3COC)cc2C(=O)C1=O ZINC000040394679 563138891 /nfs/dbraw/zinc/13/88/91/563138891.db2.gz VMHZRSKJCWWRNQ-FQEVSTJZSA-N 0 0 476.639 4.322 1 30 JIEFRN CN1C[C@H](c2ccc(F)cc2)[C@]2(CN(C)C/C(=C\c3ccc(F)cc3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000040405965 563140073 /nfs/dbraw/zinc/14/00/73/563140073.db2.gz QCJBQWRNIHMECQ-DUNSEXALSA-N 0 0 499.561 4.426 1 30 JIEFRN CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2ccc(Br)cc2F)o1 ZINC000040764084 563148164 /nfs/dbraw/zinc/14/81/64/563148164.db2.gz WBDQUHRWQZMQJP-LFVJCYFKSA-N 0 0 480.315 4.454 1 30 JIEFRN C=C(C)[C@H]1COc2c(C)cc3oc4c([C@H](OC)[C@@H]5OC5(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O ZINC000040863253 563150490 /nfs/dbraw/zinc/15/04/90/563150490.db2.gz GHOFXWXPHPERFR-HYWGBUEBSA-N 0 0 452.503 4.443 1 30 JIEFRN COc1ccc(/C=N/n2c(CSc3nnc(-c4ccncc4)o3)nc3ccccc3c2=O)cc1 ZINC000040872964 563151580 /nfs/dbraw/zinc/15/15/80/563151580.db2.gz KPGLUQHREPDHQL-VULFUBBASA-N 0 0 470.514 4.025 1 30 JIEFRN C[C@H](C(=O)C1CCCCC1)c1ccc2c(c1)nc(CC(=O)c1ccc(C#N)cc1)n2CCC(N)=O ZINC000040940411 563158948 /nfs/dbraw/zinc/15/89/48/563158948.db2.gz MXJXSELZNWMQEX-SFHVURJKSA-N 0 0 470.573 4.462 1 30 JIEFRN CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCC(=O)OCC ZINC000044137978 563171795 /nfs/dbraw/zinc/17/17/95/563171795.db2.gz NZCKNXBPMBQQKF-FBLLAGFSSA-N 0 0 459.668 4.010 1 30 JIEFRN CCCCCCCCCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044265558 563172099 /nfs/dbraw/zinc/17/20/99/563172099.db2.gz CFFLNHOSQKZMAN-XMSQKQJNSA-N 0 0 457.587 4.388 1 30 JIEFRN C/C(=N\NC(=S)NN1CCN(c2ccccc2Cl)CC1)c1ccc(Br)cc1 ZINC000049073458 563201580 /nfs/dbraw/zinc/20/15/80/563201580.db2.gz WBKVLVUWNJMDCC-HYARGMPZSA-N 0 0 466.836 4.028 1 30 JIEFRN C=C1[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@@H]2O[C@@H]2[C@]23OC(=O)[C@@]4(CC[C@@H](C)[C@H](C)[C@H]42)CC[C@]31C ZINC000049881649 563204598 /nfs/dbraw/zinc/20/45/98/563204598.db2.gz CGDNMHCUSPXQHB-ASWZSIAWSA-N 0 0 470.650 4.252 1 30 JIEFRN C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 ZINC000069481862 560078554 /nfs/dbraw/zinc/07/85/54/560078554.db2.gz BFUCTROUWLSVBH-PTJISQBHSA-N 0 0 468.546 4.338 1 30 biogenic,in-vitro JIEFRN CC(C)(C)OC(=O)n1cc([C@@H]2CN(O)C(=O)[C@@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 ZINC000005579680 562934237 /nfs/dbraw/zinc/93/42/37/562934237.db2.gz DNTZMDPLXXVPOG-KDYSTLNUSA-N 0 0 475.545 4.301 1 30 JIEFRN CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)[C@@]2(O)C=CC(=O)C3C(=O)c4ccccc4C(=O)[C@]132 ZINC000005801299 562934803 /nfs/dbraw/zinc/93/48/03/562934803.db2.gz RTBOMKWEXBKWIQ-FTJBHMTQSA-N 0 0 477.900 4.133 1 30 JIEFRN N#Cc1ccc2cc1Oc1ccc(C#Cc3ccccc3)c(c1)CN1CCN(Cc3cncn3C2)CC1=O ZINC000013589247 562977931 /nfs/dbraw/zinc/97/79/31/562977931.db2.gz KLGPIUGVYNHCJD-UHFFFAOYSA-N 0 0 499.574 4.153 1 30 JIEFRN N#Cc1ccc(Cn2cncc2CN[C@H]2c3ccccc3CCN(Cc3cccc(F)c3)C2=O)cc1 ZINC000013589506 562978061 /nfs/dbraw/zinc/97/80/61/562978061.db2.gz VZYUPNNXYRHBMJ-NDEPHWFRSA-N 0 0 479.559 4.358 1 30 JIEFRN CC(C)C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1 ZINC000014972180 563009882 /nfs/dbraw/zinc/00/98/82/563009882.db2.gz 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C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000043019701 563164883 /nfs/dbraw/zinc/16/48/83/563164883.db2.gz CZCHJZVFTFTEAX-GFCCVEGCSA-N 0 0 461.868 4.269 1 30 JIEFRN Cc1cc(C)cc(Oc2c(I)c(=O)[nH]c(C)c2CN2CCC[C@@H](C#N)C2)c1 ZINC000045245109 563181513 /nfs/dbraw/zinc/18/15/13/563181513.db2.gz MMNOLTPDJJCYIX-INIZCTEOSA-N 0 0 477.346 4.433 1 30 JIEFRN CCCCNC(N)=NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC ZINC000049937604 563204706 /nfs/dbraw/zinc/20/47/06/563204706.db2.gz XMGKZNIQVHOEDQ-UHFFFAOYSA-N 0 0 450.352 4.227 1 30 JIEFRN CCCCN=C1NC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000058591761 563208186 /nfs/dbraw/zinc/20/81/86/563208186.db2.gz LGIDSVCNVDQXNT-XKZIYDEJSA-N 0 0 461.541 4.457 1 30 JIEFRN CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165333 571760269 /nfs/dbraw/zinc/76/02/69/571760269.db2.gz MAFRHGZTIOAXEL-WHXUGTBJSA-N 0 0 451.541 4.240 1 30 endogenous,in-man JIEFRN 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