smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N=NC(C)c2cccc([N+](=O)[O-])c2)nc(-c2ccc(Br)cc2)n1 ZINC000013563084 518464993 /nfs/dbraw/zinc/46/49/93/518464993.db2.gz KERYBAOVEWCXRE-YDZHTSKRSA-N 0 0 426.274 4.959 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)N2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 ZINC000224473568 518776571 /nfs/dbraw/zinc/77/65/71/518776571.db2.gz AKAKWCPEYROMQH-UHFFFAOYSA-N 0 0 446.572 4.657 40 30 IJEBRN C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cc(Cl)ccc2Cl)=N1 ZINC000057401768 518857313 /nfs/dbraw/zinc/85/73/13/518857313.db2.gz NZJVRROEFISUGO-UHFFFAOYSA-N 0 0 449.363 4.915 40 30 IJEBRN C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccccc2CC)=N1 ZINC000057401529 518857859 /nfs/dbraw/zinc/85/78/59/518857859.db2.gz XVKSLJSYYHOEFJ-UHFFFAOYSA-N 0 0 442.972 4.824 40 30 IJEBRN C=CCOC(=O)/C=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 ZINC000226333540 518967331 /nfs/dbraw/zinc/96/73/31/518967331.db2.gz DFPJIAZCSBALJZ-UXBLZVDNSA-N 0 0 438.236 4.752 40 30 IJEBRN C=CCOc1ccc(N(CC=C)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 ZINC000224630554 519038042 /nfs/dbraw/zinc/03/80/42/519038042.db2.gz GWYZISKIHWAVPH-UHFFFAOYSA-N 0 0 428.337 4.948 40 30 IJEBRN C=CCOc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)cc2)cc1 ZINC000225844612 519038165 /nfs/dbraw/zinc/03/81/65/519038165.db2.gz DRVRPRZEEZTWGU-JWGURIENSA-N 0 0 434.517 4.731 40 30 IJEBRN C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 ZINC000020454706 519039915 /nfs/dbraw/zinc/03/99/15/519039915.db2.gz XMQFKJYLRMQNDA-UHFFFAOYSA-N 0 0 442.924 4.958 40 30 IJEBRN C=CCSc1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)s1 ZINC000222720434 519086736 /nfs/dbraw/zinc/08/67/36/519086736.db2.gz FJQSGRFJTVXNLK-UHFFFAOYSA-N 0 0 442.404 4.894 40 30 IJEBRN C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)N[C@@H](C)CC)c(=O)c1ccccc14 ZINC000008792486 519122890 /nfs/dbraw/zinc/12/28/90/519122890.db2.gz XPOOYEHQQLDCDA-INIZCTEOSA-N 0 0 439.515 4.614 40 30 biogenic IJEBRN C=CCc1cc(/C=C2/C(=N)N3C(c4ccc(F)cc4)=CSC3=NC2=O)cc(OC)c1O ZINC000041083609 519124519 /nfs/dbraw/zinc/12/45/19/519124519.db2.gz DQBXOYYHHPQDEH-CGQRCSLRSA-N 0 0 435.480 4.573 40 30 IJEBRN CC(=O)N[C@@H](CC(=O)N1CCCS/C1=N\c1ccc(C)c(Cl)c1)c1cccs1 ZINC000040032299 519683298 /nfs/dbraw/zinc/68/32/98/519683298.db2.gz XPCOVKSCAMTTLJ-DVCONVQISA-N 0 0 436.002 4.930 40 30 IJEBRN CCOC(=O)C1=C(c2ccccc2)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(NC(C)=O)cc1 ZINC000036611763 520542763 /nfs/dbraw/zinc/54/27/63/520542763.db2.gz XLYSRXFNVRETNF-QFIPXVFZSA-N 0 0 431.488 4.740 40 30 IJEBRN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000066088827 520809085 /nfs/dbraw/zinc/80/90/85/520809085.db2.gz HJKJCTRNRMHHIU-JOCHJYFZSA-N 0 0 431.492 4.838 40 30 IJEBRN CCOc1cccc([C@@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000020635547 521419512 /nfs/dbraw/zinc/41/95/12/521419512.db2.gz CLPVATVQAHPFSP-FQEVSTJZSA-N 0 0 447.583 4.648 40 30 IJEBRN CCc1ccccc1N1C(=O)C[C@@H](c2cc(OC)c(OC)cc2OC)C2=C1CCCC2=O ZINC000013567909 521852149 /nfs/dbraw/zinc/85/21/49/521852149.db2.gz XYCMJLKGRIUPIC-SFHVURJKSA-N 0 0 435.520 4.802 40 30 IJEBRN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(Br)c1OCC#N ZINC000016195346 522001423 /nfs/dbraw/zinc/00/14/23/522001423.db2.gz RKORMJZJARCFAW-FOKLQQMPSA-N 0 0 430.327 4.923 40 30 IJEBRN COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(NC(=O)c3ccccc3)C2=O)cc1 ZINC000016215812 523413472 /nfs/dbraw/zinc/41/34/72/523413472.db2.gz QPUDMCWUDKUKGW-RAFWRMIMSA-N 0 0 429.501 4.644 40 30 IJEBRN COC(=O)[C@@H](Oc1cccc2sc(C(N)=NC(=O)OC(C)(C)C)cc21)c1ccccc1 ZINC000095080035 523651912 /nfs/dbraw/zinc/65/19/12/523651912.db2.gz PXSJQPOFDBWZNE-IBGZPJMESA-N 0 0 440.521 4.835 40 30 IJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Cl)c1 ZINC000012385040 523942974 /nfs/dbraw/zinc/94/29/74/523942974.db2.gz MDBKIYPUZYYUMY-DKIOLRDMSA-N 0 0 426.900 4.580 40 30 IJEBRN COc1ccccc1NC(=S)N1CCCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1 ZINC000035316206 524633163 /nfs/dbraw/zinc/63/31/63/524633163.db2.gz CJCPPXZYOBXWJE-UHFFFAOYSA-N 0 0 445.592 4.641 40 30 IJEBRN Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3cccc(F)c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000012529342 525300152 /nfs/dbraw/zinc/30/01/52/525300152.db2.gz QRJKDKOAINVUGP-YDZHTSKRSA-N 0 0 442.472 4.598 40 30 IJEBRN Cc1cc2cc(C#N)c(N3CCCN(C(=O)Nc4ccc(F)cc4F)CC3)nc2cc1C ZINC000035313841 525633581 /nfs/dbraw/zinc/63/35/81/525633581.db2.gz VEHJKPUIBGJKIY-UHFFFAOYSA-N 0 0 435.478 4.746 40 30 IJEBRN c1csc(CN2Cc3cc4cc5c(cc4nc3S/C2=N\C[C@H]2CCCO2)OCO5)c1 ZINC000013511158 526580670 /nfs/dbraw/zinc/58/06/70/526580670.db2.gz RYBZNTPDVWWUIS-KJXVGZKYSA-N 0 0 439.562 4.668 40 30 IJEBRN C=CCOc1c(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cccc1OC ZINC000408535842 555756258 /nfs/dbraw/zinc/75/62/58/555756258.db2.gz XEFLHXPKPSUUPO-SFQUDFHCSA-N 0 0 428.491 4.574 40 30 IJEBRN CCCCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl ZINC000408539308 555790099 /nfs/dbraw/zinc/79/00/99/555790099.db2.gz VGTDHDGDCCWHCB-UHFFFAOYSA-N 0 0 429.369 4.647 40 30 IJEBRN COc1cc(C)c(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1OC ZINC000408548703 555849373 /nfs/dbraw/zinc/84/93/73/555849373.db2.gz LLUCWIJWTDIUQI-OGHUOUJPSA-N 0 0 438.549 4.795 40 30 IJEBRN O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccccc1I ZINC000408551601 555859319 /nfs/dbraw/zinc/85/93/19/555859319.db2.gz OLQIDLMHLQCGKF-ZROIWOOFSA-N 0 0 440.693 4.836 40 30 IJEBRN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cc(C)ccc1C ZINC000408574629 555925533 /nfs/dbraw/zinc/92/55/33/555925533.db2.gz AQWGIHWRHIRSDL-UHFFFAOYSA-N 0 0 441.483 4.792 40 30 IJEBRN COc1c(Br)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br ZINC000408594604 555960811 /nfs/dbraw/zinc/96/08/11/555960811.db2.gz UGKWTBJBZWPTGX-QGMBQPNBSA-N 0 0 444.079 4.679 40 30 IJEBRN CC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(C#N)c1C ZINC000035386474 556090757 /nfs/dbraw/zinc/09/07/57/556090757.db2.gz ARXMFECEDDEXKN-UHFFFAOYSA-N 0 0 432.914 4.565 40 30 IJEBRN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 ZINC000408694447 556096474 /nfs/dbraw/zinc/09/64/74/556096474.db2.gz HJZFOHDVHVOSAL-UHFFFAOYSA-N 0 0 436.533 4.921 40 30 IJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 ZINC000408702830 556107288 /nfs/dbraw/zinc/10/72/88/556107288.db2.gz TYVIBMQLJDEUMU-HXUWFJFHSA-N 0 0 431.891 4.873 40 30 IJEBRN C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 ZINC000408703525 556108588 /nfs/dbraw/zinc/10/85/88/556108588.db2.gz RWTOGTOKQCBMBV-UHFFFAOYSA-N 0 0 448.972 4.722 40 30 IJEBRN CCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1 ZINC000408710028 556116377 /nfs/dbraw/zinc/11/63/77/556116377.db2.gz LXFAOEVIONNDIO-UHFFFAOYSA-N 0 0 437.584 4.730 40 30 IJEBRN CCCOc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 ZINC000408729734 556162171 /nfs/dbraw/zinc/16/21/71/556162171.db2.gz IYENXDATYBWPSK-NLRVBDNBSA-N 0 0 434.561 4.973 40 30 IJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408740155 556211921 /nfs/dbraw/zinc/21/19/21/556211921.db2.gz DQTYKQUCVNCCPE-FSJBWODESA-N 0 0 440.387 4.676 40 30 IJEBRN O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccccc1Cl ZINC000408753385 556233951 /nfs/dbraw/zinc/23/39/51/556233951.db2.gz OYFYRALUVQVPRV-NTEUORMPSA-N 0 0 440.693 4.836 40 30 IJEBRN COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1O ZINC000408756714 556236486 /nfs/dbraw/zinc/23/64/86/556236486.db2.gz SPYXUCQHGZKYIK-SXGWCWSVSA-N 0 0 433.327 4.672 40 30 IJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OC)cc3Br)S2)cc1 ZINC000408757924 556587530 /nfs/dbraw/zinc/58/75/30/556587530.db2.gz DUNYBUOIDNBAMQ-ZDLGFXPLSA-N 0 0 447.354 4.920 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)Nc2c(F)cccc2F)cc1)S(=O)(=O)c1ccccc1 ZINC000224472948 556628640 /nfs/dbraw/zinc/62/86/40/556628640.db2.gz DAKUVSAJEXQANT-UHFFFAOYSA-N 0 0 442.487 4.594 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)Nc2cccc(C)c2C)cc1)S(=O)(=O)c1ccccc1 ZINC000224470090 556629046 /nfs/dbraw/zinc/62/90/46/556629046.db2.gz PYDQGAKBQBTXMT-UHFFFAOYSA-N 0 0 434.561 4.933 40 30 IJEBRN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@H]2c1ccccc1[N+](=O)[O-] ZINC000016790326 556642724 /nfs/dbraw/zinc/64/27/24/556642724.db2.gz LZHCOFPHRMMRJY-FQEVSTJZSA-N 0 0 447.520 4.960 40 30 IJEBRN C=CCOc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1 ZINC000225826211 556683123 /nfs/dbraw/zinc/68/31/23/556683123.db2.gz SFQLAPFISRANQD-UHFFFAOYSA-N 0 0 445.342 4.551 40 30 IJEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(OCC)ccc2ccccc21 ZINC000000818771 556699088 /nfs/dbraw/zinc/69/90/88/556699088.db2.gz ICWPDFIOFQKICE-QFIPXVFZSA-N 0 0 435.520 4.729 40 30 IJEBRN O=C(COc1ccc(/C=N\c2cccc(Br)c2)cc1)NCCc1ccccc1 ZINC000408810748 556862527 /nfs/dbraw/zinc/86/25/27/556862527.db2.gz MSRHZDHIRMYASX-QQXSKIMKSA-N 0 0 437.337 4.937 40 30 IJEBRN O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1)Nc1ccccc1 ZINC000408850050 556870682 /nfs/dbraw/zinc/87/06/82/556870682.db2.gz DSPNDJHFCSFGAY-STZFKDTASA-N 0 0 447.491 4.735 40 30 IJEBRN C/N=C1/S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)N1C ZINC000408856763 556871184 /nfs/dbraw/zinc/87/11/84/556871184.db2.gz LJCXBUKQLPCUCK-XAEZOWLJSA-N 0 0 447.354 4.569 40 30 IJEBRN C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OCC ZINC000408899832 556882083 /nfs/dbraw/zinc/88/20/83/556882083.db2.gz WBUJXEIQEZDZTN-UHFFFAOYSA-N 0 0 426.896 4.879 40 30 IJEBRN CCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC ZINC000408896992 556883118 /nfs/dbraw/zinc/88/31/18/556883118.db2.gz LZVMTGYFPDVABU-UHFFFAOYSA-N 0 0 439.552 4.544 40 30 IJEBRN CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc(Cl)c1O ZINC000408898610 556883362 /nfs/dbraw/zinc/88/33/62/556883362.db2.gz QHANIHYZGPHIIJ-UHFFFAOYSA-N 0 0 445.943 4.504 40 30 IJEBRN COCCN1C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1 ZINC000408931562 556892867 /nfs/dbraw/zinc/89/28/67/556892867.db2.gz NDZXZSXQCIFPER-JLZFKDTQSA-N 0 0 447.900 4.507 40 30 IJEBRN CC/N=C1/S/C(=C/c2cc(Br)c(OCC)cc2OCC)C(=O)N1CC ZINC000408929724 556893882 /nfs/dbraw/zinc/89/38/82/556893882.db2.gz NBFNHYTYEJQLIB-WOLOTKMDSA-N 0 0 427.364 4.559 40 30 IJEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000408930188 556894155 /nfs/dbraw/zinc/89/41/55/556894155.db2.gz TWPRFFDXPKNTDC-JTNUTMTLSA-N 0 0 434.920 4.989 40 30 IJEBRN C#CCOc1cc(Br)c(C=NNc2ccc(C(F)(F)F)cc2)cc1OC ZINC000408932721 556896169 /nfs/dbraw/zinc/89/61/69/556896169.db2.gz YVXRXLRJOZCJMA-KSEXSDGBSA-N 0 0 427.220 4.935 40 30 IJEBRN COCCN1C(=O)/C(=C/c2ccc(OCC(C)C)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000408938925 556896501 /nfs/dbraw/zinc/89/65/01/556896501.db2.gz SRQXKBDHWXOWNH-YWROOUKNSA-N 0 0 440.565 4.980 40 30 IJEBRN C#CCOc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Br ZINC000408962737 556901553 /nfs/dbraw/zinc/90/15/53/556901553.db2.gz UFNVHJKKQWEBMM-LDADJPATSA-N 0 0 427.323 4.661 40 30 IJEBRN C[C@H]1CCCCN1c1nc(NN=Cc2ccccc2Cl)nc(Nc2ccccc2F)n1 ZINC000408974522 556905190 /nfs/dbraw/zinc/90/51/90/556905190.db2.gz AYPDCPZSAXMHIG-CAUYNWHBSA-N 0 0 439.926 4.654 40 30 IJEBRN CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OC ZINC000409030560 556926981 /nfs/dbraw/zinc/92/69/81/556926981.db2.gz DWRGWSBVNOQMBG-GEVRCRHISA-N 0 0 441.141 4.570 40 30 IJEBRN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o1 ZINC000409041793 556929442 /nfs/dbraw/zinc/92/94/42/556929442.db2.gz JVQRZFNUMJBQAK-HCGXMYGOSA-N 0 0 429.248 4.577 40 30 IJEBRN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccc(I)cc1 ZINC000409073356 556946464 /nfs/dbraw/zinc/94/64/64/556946464.db2.gz MMBXFEONXSKXAX-UFWORHAWSA-N 0 0 435.143 4.664 40 30 IJEBRN COc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1c1ccccc1 ZINC000409093119 556949523 /nfs/dbraw/zinc/94/95/23/556949523.db2.gz XTELDSPJWKLGQB-JYRVWZFOSA-N 0 0 437.087 4.565 40 30 IJEBRN C#CCOc1c(Br)cc(/C=C2/c3ccccc3N(CCC)C2=O)cc1OC ZINC000409109891 556957195 /nfs/dbraw/zinc/95/71/95/556957195.db2.gz NJKPCVCWWGAQEG-ATVHPVEESA-N 0 0 426.310 4.767 40 30 IJEBRN C=CCOc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1I ZINC000409106000 556958861 /nfs/dbraw/zinc/95/88/61/556958861.db2.gz LRARIGQOFKOCBK-LSFURLLWSA-N 0 0 447.198 4.716 40 30 IJEBRN O=[N+]([O-])c1cccnc1N=NCc1ccc(OCc2cccc(F)c2)c(Br)c1 ZINC000409108805 556959834 /nfs/dbraw/zinc/95/98/34/556959834.db2.gz WDRYQZKJEJTNCE-FOKLQQMPSA-N 0 0 445.248 4.916 40 30 IJEBRN C#CCOc1c(I)cc(CNc2ccc(C)cc2C)cc1OCC ZINC000409115536 556962859 /nfs/dbraw/zinc/96/28/59/556962859.db2.gz JPFFAZGXMRCBBC-UHFFFAOYSA-N 0 0 435.305 4.931 40 30 IJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C(C)C)ccc1OC(=O)c1ccccc1 ZINC000409126858 556965587 /nfs/dbraw/zinc/96/55/87/556965587.db2.gz PMCCKZTWPMJEGE-UHFFFAOYSA-N 0 0 441.487 4.630 40 30 IJEBRN Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccc(Cl)cc1 ZINC000409143576 556975465 /nfs/dbraw/zinc/97/54/65/556975465.db2.gz CSYHHTQTSMWJRH-RTSIGUGYSA-N 0 0 443.890 4.859 40 30 IJEBRN COc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC ZINC000409208634 556997742 /nfs/dbraw/zinc/99/77/42/556997742.db2.gz DFSTVPDLJNXMQC-PCBILBORSA-N 0 0 427.364 4.555 40 30 IJEBRN CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1O ZINC000409209377 557000154 /nfs/dbraw/zinc/00/01/54/557000154.db2.gz GKQCZLDYMPMTKM-HBVQVORYSA-N 0 0 427.364 4.643 40 30 IJEBRN CCOC(=O)c1cc(-c2ccc(/C=N/NC(=S)NCc3ccccc3)o2)ccc1Cl ZINC000409214895 557009463 /nfs/dbraw/zinc/00/94/63/557009463.db2.gz VDMIZIPURITBRW-AFUMVMLFSA-N 0 0 441.940 4.775 40 30 IJEBRN COc1cc(N2CCCC2)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409275599 557044101 /nfs/dbraw/zinc/04/41/01/557044101.db2.gz KKVJCNZRVBHEDI-UHFFFAOYSA-N 0 0 430.552 4.935 40 30 IJEBRN C=CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409292877 557050026 /nfs/dbraw/zinc/05/00/26/557050026.db2.gz IMCZRYKDXMUHGT-UHFFFAOYSA-N 0 0 430.552 4.957 40 30 IJEBRN N#CCOc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c1 ZINC000409289950 557052020 /nfs/dbraw/zinc/05/20/20/557052020.db2.gz JDWAYYGAKZQSEH-UHFFFAOYSA-N 0 0 448.404 4.867 40 30 IJEBRN C=CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409290345 557052331 /nfs/dbraw/zinc/05/23/31/557052331.db2.gz SGBFLZBPGGXYRK-UHFFFAOYSA-N 0 0 432.480 4.799 40 30 IJEBRN C#CCOc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)c1 ZINC000409304297 557056254 /nfs/dbraw/zinc/05/62/54/557056254.db2.gz 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441.513 4.698 40 30 IJEBRN CC(=O)Oc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(C)cc2)NC1=O ZINC000408756301 556239565 /nfs/dbraw/zinc/23/95/65/556239565.db2.gz YREKGUYXJAKHBK-YVLHZVERSA-N 0 0 431.311 4.574 40 30 IJEBRN O=[N+]([O-])c1cccc(-c2ccc(C=NNc3ccc(I)cc3)o2)c1 ZINC000009262018 556269197 /nfs/dbraw/zinc/26/91/97/556269197.db2.gz DIXUSYGUVDIXND-YBFXNURJSA-N 0 0 433.205 4.905 40 30 IJEBRN O=C1CCCC2=C1[C@@H](c1ccco1)N(S(=O)(=O)c1cccs1)c1ccccc1N2 ZINC000030823050 556507200 /nfs/dbraw/zinc/50/72/00/556507200.db2.gz BGKUPRVMNIPEPS-OAQYLSRUSA-N 0 0 426.519 4.710 40 30 IJEBRN O=[N+]([O-])c1cccc(CN=Nc2nc(NCc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000033743465 556567442 /nfs/dbraw/zinc/56/74/42/556567442.db2.gz PHCLMOYIMAAXCX-XYGWBWBKSA-N 0 0 440.467 4.582 40 30 IJEBRN C=CCN(c1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224374376 556621642 /nfs/dbraw/zinc/62/16/42/556621642.db2.gz VEYYXNIHSWDNEJ-UHFFFAOYSA-N 0 0 434.517 4.523 40 30 IJEBRN C=CCN(c1ccc(C(=O)N2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 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FZSPMDGAGYPGLQ-YSURURNPSA-N 0 0 434.254 4.731 40 30 IJEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/c1nc2ccccc2s1 ZINC000008964402 556851836 /nfs/dbraw/zinc/85/18/36/556851836.db2.gz RASGEEZJJFCXBF-IWZUTMLHSA-N 0 0 436.562 4.751 40 30 IJEBRN COc1ccc(/N=C\c2cc(C)n(-c3ccc(I)cc3)c2C)cn1 ZINC000408780613 556854543 /nfs/dbraw/zinc/85/45/43/556854543.db2.gz GHNSFUJLTXHCEO-NHDPSOOVSA-N 0 0 431.277 4.853 40 30 IJEBRN Brc1cc(/C=N\c2cccc(I)c2)oc1N1CCCC1 ZINC000408814388 556865345 /nfs/dbraw/zinc/86/53/45/556865345.db2.gz GXZDVCXSXJQCON-ZDLGFXPLSA-N 0 0 445.098 4.998 40 30 IJEBRN CC/N=C1\S/C(=C\c2cc(OC)c(OC(C)C)cc2Br)C(=O)N1CC ZINC000408843209 556869468 /nfs/dbraw/zinc/86/94/68/556869468.db2.gz CQJBLGTUFACKAS-GZUVOCMGSA-N 0 0 427.364 4.557 40 30 IJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)S2)cc1 ZINC000408853960 556871614 /nfs/dbraw/zinc/87/16/14/556871614.db2.gz UIAHIZFJOSMYMO-WJDWOHSUSA-N 0 0 432.343 4.842 40 30 IJEBRN O=[N+]([O-])c1ccc(N=NCc2cccn2-c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000408855048 556872000 /nfs/dbraw/zinc/87/20/00/556872000.db2.gz CTPUUSCJAGNKFX-YBFXNURJSA-N 0 0 430.218 4.502 40 30 IJEBRN CC1N=NC(=S)N1N=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12 ZINC000408865532 556873326 /nfs/dbraw/zinc/87/33/26/556873326.db2.gz CTLQIWNPSFRKBJ-UFFVCSGVSA-N 0 0 426.343 4.523 40 30 IJEBRN CCOc1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)ccc1OC ZINC000408894782 556880412 /nfs/dbraw/zinc/88/04/12/556880412.db2.gz FZBBOJNXLWVTKB-UHFFFAOYSA-N 0 0 439.552 4.544 40 30 IJEBRN O=C1/C(=C/c2ccc(N3CCOCC3)o2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000408917671 556889016 /nfs/dbraw/zinc/88/90/16/556889016.db2.gz ZPOUAVOVZUWANT-MONBMGCGSA-N 0 0 435.505 4.513 40 30 IJEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OCC)c2)C1=O ZINC000408916301 556890565 /nfs/dbraw/zinc/89/05/65/556890565.db2.gz BKHRCPVPTIKNIS-CPNJWEJPSA-N 0 0 427.909 4.987 40 30 IJEBRN CC/N=C1/S/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C(=O)N1CC ZINC000408929129 556893710 /nfs/dbraw/zinc/89/37/10/556893710.db2.gz HJZHVLFZVVTNMI-QVAAVVQOSA-N 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COCc1cc(C)nc(N=NCc2ccc(-c3ccc(C(=O)OC)c(Cl)c3)o2)c1C#N ZINC000408998638 556913533 /nfs/dbraw/zinc/91/35/33/556913533.db2.gz RQNIDAAQMFOLDO-OPEKNORGSA-N 0 0 438.871 4.554 40 30 IJEBRN CC(=O)Nc1ccc(-n2c(C)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2C)cc1 ZINC000409031149 556927200 /nfs/dbraw/zinc/92/72/00/556927200.db2.gz GLJSNZAOCHUCSP-WMDMUMDLSA-N 0 0 438.347 4.766 40 30 IJEBRN CCOc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC ZINC000409039221 556927891 /nfs/dbraw/zinc/92/78/91/556927891.db2.gz QXRWOWKSYJPCGV-HCDFXORVSA-N 0 0 441.141 4.570 40 30 IJEBRN COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409075939 556943831 /nfs/dbraw/zinc/94/38/31/556943831.db2.gz VZDVRVFSWZYVNJ-LPYMAVHISA-N 0 0 446.868 4.775 40 30 IJEBRN CCN(CC)c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000409079351 556948952 /nfs/dbraw/zinc/94/89/52/556948952.db2.gz JKZJAOLWVXPKRS-VQXULDILSA-N 0 0 449.554 4.759 40 30 IJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(N4CCCC4)cc3OC)S2)cc1 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C=CCOc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1[N+](=O)[O-] ZINC000409274826 557043334 /nfs/dbraw/zinc/04/33/34/557043334.db2.gz GDGGLOPIZHUIBO-UHFFFAOYSA-N 0 0 432.480 4.799 40 30 IJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)CC ZINC000409285129 557049215 /nfs/dbraw/zinc/04/92/15/557049215.db2.gz SUZACMVFEWKCKP-AWEZNQCLSA-N 0 0 428.330 4.781 40 30 IJEBRN C=CCOc1ccccc1C=Nn1c(CCCC)nc2ccc(Br)cc2c1=O ZINC000409313111 557058207 /nfs/dbraw/zinc/05/82/07/557058207.db2.gz BLRBUQQDJTUXPQ-UHFFFAOYSA-N 0 0 440.341 4.949 40 30 IJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1 ZINC000409314648 557060072 /nfs/dbraw/zinc/06/00/72/557060072.db2.gz GQBZIKYHIBCHCQ-UHFFFAOYSA-N 0 0 435.325 4.784 40 30 IJEBRN C#CCOc1ccc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1OC ZINC000409349880 557077820 /nfs/dbraw/zinc/07/78/20/557077820.db2.gz WJFRLTBFHPPILH-UNOMPAQXSA-N 0 0 427.572 4.835 40 30 IJEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000409363098 557082999 /nfs/dbraw/zinc/08/29/99/557082999.db2.gz UKQJBIBAVLKCES-UHFFFAOYSA-N 0 0 440.286 4.870 40 30 IJEBRN Cc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc2n1Cc1ccc(Cl)cc1 ZINC000409361112 557086896 /nfs/dbraw/zinc/08/68/96/557086896.db2.gz QCFGTRUINTYFEA-UHFFFAOYSA-N 0 0 442.906 4.949 40 30 IJEBRN C#CCOc1c(CC=C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC ZINC000409402259 557102323 /nfs/dbraw/zinc/10/23/23/557102323.db2.gz GUYGODPYIKXKCL-UHFFFAOYSA-N 0 0 449.510 4.695 40 30 IJEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl ZINC000223315766 557218933 /nfs/dbraw/zinc/21/89/33/557218933.db2.gz XIYYBRYPVIMBKH-RUZDIDTESA-N 0 0 448.950 4.791 40 30 IJEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl ZINC000223315829 557219131 /nfs/dbraw/zinc/21/91/31/557219131.db2.gz XIYYBRYPVIMBKH-VWLOTQADSA-N 0 0 448.950 4.791 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)N[C@H](CC)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 ZINC000260561515 557264313 /nfs/dbraw/zinc/26/43/13/557264313.db2.gz ISDRNERBTURFAB-RUZDIDTESA-N 0 0 448.588 4.945 40 30 IJEBRN CCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N\c1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000101764526 557295538 /nfs/dbraw/zinc/29/55/38/557295538.db2.gz YGGVDHLBBHBBEH-ULUDIPACSA-N 0 0 448.519 4.575 40 30 IJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)sc2C1 ZINC000014271524 557332362 /nfs/dbraw/zinc/33/23/62/557332362.db2.gz AAPMARAHUMWIBV-ZDUSSCGKSA-N 0 0 442.566 4.806 40 30 IJEBRN Cc1ccc(NN=C2c3cc(C(F)(F)F)ccc3N(C3CSC3)C2=O)cc1Cl ZINC000223744424 557508125 /nfs/dbraw/zinc/50/81/25/557508125.db2.gz SJYXBIBTVCVVBE-UQQQWYQISA-N 0 0 425.863 4.945 40 30 IJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cc(C)ccc2C)cc1 ZINC000020235076 557518502 /nfs/dbraw/zinc/51/85/02/557518502.db2.gz ZLABRGOIDPQCGV-UHFFFAOYSA-N 0 0 447.560 4.512 40 30 IJEBRN CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 ZINC000223995390 557541318 /nfs/dbraw/zinc/54/13/18/557541318.db2.gz YPZWJWAXZPWCQJ-UHFFFAOYSA-N 0 0 437.546 4.528 40 30 IJEBRN COc1cc(Br)cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O ZINC000058900595 557814995 /nfs/dbraw/zinc/81/49/95/557814995.db2.gz UIDBECMUEAJRJN-IFRROFPPSA-N 0 0 434.168 4.536 40 30 IJEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000059566431 557823982 /nfs/dbraw/zinc/82/39/82/557823982.db2.gz QOQHHFAAJUGKSU-IDHKNCDOSA-N 0 0 428.492 4.670 40 30 IJEBRN Oc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000059475483 557824901 /nfs/dbraw/zinc/82/49/01/557824901.db2.gz VOPPNYVYVSASPY-FOKLQQMPSA-N 0 0 429.236 4.761 40 30 IJEBRN Cn1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c2ccccc21 ZINC000059514380 557826888 /nfs/dbraw/zinc/82/68/88/557826888.db2.gz YSQPYJFAEZHYID-PCLIKHOPSA-N 0 0 426.528 4.543 40 30 IJEBRN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccccc3)c(OCC)c2)SC1=S ZINC000059514488 557827079 /nfs/dbraw/zinc/82/70/79/557827079.db2.gz BTXQNMFAAKCMNZ-XMHGGMMESA-N 0 0 425.531 4.692 40 30 IJEBRN C=C1CC[C@]2(O[C@@H]3C[C@@H]4[C@H]5CC=C6C[C@@H](O)C[C@H](O)[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)OC1 ZINC000253589868 560040091 /nfs/dbraw/zinc/04/00/91/560040091.db2.gz ALTRINCJVPIQNK-XHCDOKROSA-N 0 0 428.613 4.605 40 30 biogenic,in-vitro IJEBRN C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NCCCC)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840564 560190147 /nfs/dbraw/zinc/19/01/47/560190147.db2.gz DNQGGGGKIZJULK-UVMDEEETSA-N 0 0 433.662 4.689 40 30 biogenic,in-vitro IJEBRN Fc1ccc(-c2cc(C(F)(F)F)nc(N=NCc3ccn(CC(F)(F)F)n3)n2)cc1 ZINC000252497331 568783801 /nfs/dbraw/zinc/78/38/01/568783801.db2.gz QDYGOTQFLWEZIQ-ZNLRHDTNSA-N 0 0 432.303 4.506 40 30 IJEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2ccccn2)C1 ZINC000019015787 568852810 /nfs/dbraw/zinc/85/28/10/568852810.db2.gz WIYWTQNKCHZGKL-SANMLTNESA-N 0 0 445.588 4.577 40 30 IJEBRN Cc1ccc(OCc2nc(SCc3ccc(Br)cc3)nc(N)c2C#N)cc1 ZINC000223687727 568876504 /nfs/dbraw/zinc/87/65/04/568876504.db2.gz FILBLCYPTWORSM-UHFFFAOYSA-N 0 0 441.354 4.873 40 30 IJEBRN C[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccccc3Br)sc2C1 ZINC000017098772 569173445 /nfs/dbraw/zinc/17/34/45/569173445.db2.gz KYGWXINNMILNQE-JTQLQIEISA-N 0 0 434.384 4.634 40 30 IJEBRN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3cccc(Br)c3)sc2C1 ZINC000017098769 569173452 /nfs/dbraw/zinc/17/34/52/569173452.db2.gz FMKABNJTONABQM-SNVBAGLBSA-N 0 0 434.384 4.634 40 30 IJEBRN C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccccc1Cl ZINC000108189168 569262481 /nfs/dbraw/zinc/26/24/81/569262481.db2.gz UWUSTAOKPXDRNY-AFUMVMLFSA-N 0 0 431.989 4.864 40 30 IJEBRN N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000017992475 569283756 /nfs/dbraw/zinc/28/37/56/569283756.db2.gz AKUJOPCVVSTSBO-UODIDJSMSA-N 0 0 445.478 4.763 40 30 IJEBRN Cc1ccc(OCc2nn(CC(=O)Nc3sc4c(c3C#N)CCCC4)c(=S)o2)cc1 ZINC000409165510 569287086 /nfs/dbraw/zinc/28/70/86/569287086.db2.gz YWFYQYGNKNVLMX-UHFFFAOYSA-N 0 0 440.550 4.544 40 30 IJEBRN COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)o1 ZINC000409173019 569287100 /nfs/dbraw/zinc/28/71/00/569287100.db2.gz KOHUUJANFZLCHS-CIAFOILYSA-N 0 0 444.468 4.841 40 30 IJEBRN CCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccccc1[N+](=O)[O-] ZINC000009403126 569295945 /nfs/dbraw/zinc/29/59/45/569295945.db2.gz BCERJDLOMQCYHU-LRWZUSMTSA-N 0 0 446.916 4.619 40 30 IJEBRN CCN(CC)c1ccc(C=NN2C(=S)N=NC2Cc2cccc3ccccc32)c(O)c1 ZINC000010022395 569299203 /nfs/dbraw/zinc/29/92/03/569299203.db2.gz DHXIYXQVWLJXNS-PCLIKHOPSA-N 0 0 431.565 4.745 40 30 IJEBRN CCOc1cc(C#N)cc(I)c1OCc1ccc(F)cc1Cl ZINC000216826695 569432648 /nfs/dbraw/zinc/43/26/48/569432648.db2.gz IZYAMVWFLQUYPW-UHFFFAOYSA-N 0 0 431.632 4.933 40 30 IJEBRN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(OC)c(OC)c3)c(C)c2s1 ZINC000072228735 569583559 /nfs/dbraw/zinc/58/35/59/569583559.db2.gz AVOMUGOLOOSYIS-MXAYSNPKSA-N 0 0 426.542 5.380 40 30 IJEBRN Cc1ccc(-c2csc(N=NCc3ccc(OS(=O)(=O)c4ccccc4)cc3)n2)cc1 ZINC000059387371 569584039 /nfs/dbraw/zinc/58/40/39/569584039.db2.gz VOHKDVCNWNPLCD-BUVRLJJBSA-N 0 0 449.557 5.332 40 30 IJEBRN C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br ZINC000013683971 518939496 /nfs/dbraw/zinc/93/94/96/518939496.db2.gz VOEGKXCKXIISST-UHFFFAOYSA-N 0 0 445.357 4.680 40 30 IJEBRN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1 ZINC000038855769 518939611 /nfs/dbraw/zinc/93/96/11/518939611.db2.gz LRCYYFNTMDVVSG-UHFFFAOYSA-N 0 0 446.378 4.760 40 30 IJEBRN C=CCn1c2nn(CN[C@H](c3cccs3)C(C)(C)C)c(=S)n2c2ccccc2c1=O ZINC000040155524 519273113 /nfs/dbraw/zinc/27/31/13/519273113.db2.gz KCRPFTQJROFQQL-GOSISDBHSA-N 0 0 439.610 4.762 40 30 IJEBRN CCO/C=N/c1c(C(=O)OCC)sc2sc(C(=O)OCC)c(/N=C/OCC)c12 ZINC000004293376 520389860 /nfs/dbraw/zinc/38/98/60/520389860.db2.gz RMNLGCXNENIAIN-LQGKIZFRSA-N 0 0 426.516 4.709 40 30 IJEBRN CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nc2c1 ZINC000035311862 521294746 /nfs/dbraw/zinc/29/47/46/521294746.db2.gz SMFUHHDRFCFZIE-UHFFFAOYSA-N 0 0 432.549 4.836 40 30 IJEBRN COC(=O)[C@H](Oc1cccc2sc(C(N)=NC(=O)OC(C)(C)C)cc21)c1ccccc1 ZINC000095080036 523936978 /nfs/dbraw/zinc/93/69/78/523936978.db2.gz PXSJQPOFDBWZNE-LJQANCHMSA-N 0 0 440.521 4.835 40 30 IJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Cl)c1 ZINC000012385039 523944085 /nfs/dbraw/zinc/94/40/85/523944085.db2.gz MDBKIYPUZYYUMY-RHZWSATBSA-N 0 0 426.900 4.580 40 30 IJEBRN CCc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4OC)CC3)c(C#N)cc2c1 ZINC000035311737 524060243 /nfs/dbraw/zinc/06/02/43/524060243.db2.gz IIDSANXEENSJHL-UHFFFAOYSA-N 0 0 445.592 4.587 40 30 IJEBRN CSc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 ZINC000013567236 526075823 /nfs/dbraw/zinc/07/58/23/526075823.db2.gz FQOFQLRGOCITIQ-CMJOXMDJSA-N 0 0 433.577 4.965 40 30 IJEBRN c1ccc(C/N=C2\Sc3nc4cc5c(cc4cc3CN2C[C@H]2CCCO2)OCO5)cc1 ZINC000013511124 526462346 /nfs/dbraw/zinc/46/23/46/526462346.db2.gz YJLBDOISCUTFFU-KRXRYSOXSA-N 0 0 433.533 4.606 40 30 IJEBRN O=C1CCCC2=C1[C@H](c1ccco1)N(S(=O)(=O)c1cccs1)c1ccccc1N2 ZINC000030823051 526969074 /nfs/dbraw/zinc/96/90/74/526969074.db2.gz BGKUPRVMNIPEPS-NRFANRHFSA-N 0 0 426.519 4.710 40 30 IJEBRN CC/N=C1/S/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)N1CC ZINC000001211908 555682536 /nfs/dbraw/zinc/68/25/36/555682536.db2.gz VMBAKLRSLDQHBD-YCBMQGOFSA-N 0 0 432.549 4.592 40 30 IJEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O ZINC000408526673 555716029 /nfs/dbraw/zinc/71/60/29/555716029.db2.gz BTSXTGRMHHXDKG-UNOMPAQXSA-N 0 0 440.546 4.648 40 30 IJEBRN C=CCOc1c(Br)cc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc32)cc1OC ZINC000408571526 555915056 /nfs/dbraw/zinc/91/50/56/555915056.db2.gz OVFSVLMIJOBZEJ-INIZCTEOSA-N 0 0 431.286 4.912 40 30 IJEBRN C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC ZINC000408573058 555923014 /nfs/dbraw/zinc/92/30/14/555923014.db2.gz SHEMLEBYSLPHGO-OAQYLSRUSA-N 0 0 440.525 4.649 40 30 IJEBRN O=C(Cn1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c2ccccc21)Nc1ccccc1 ZINC000408587950 555938214 /nfs/dbraw/zinc/93/82/14/555938214.db2.gz ARJLOBCMIPOWOW-AFUMVMLFSA-N 0 0 428.448 4.739 40 30 IJEBRN CCOc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408595188 555961407 /nfs/dbraw/zinc/96/14/07/555961407.db2.gz VWGHIIUGLASMMS-CVKSISIWSA-N 0 0 431.448 4.995 40 30 IJEBRN C/C(=N\NC(N)=S)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C ZINC000005834367 556067277 /nfs/dbraw/zinc/06/72/77/556067277.db2.gz ZVFXINFRSPHLAD-MFKUBSTISA-N 0 0 432.578 4.528 40 30 IJEBRN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 ZINC000408681016 556075902 /nfs/dbraw/zinc/07/59/02/556075902.db2.gz VRBRSTAYJFRGDG-UHFFFAOYSA-N 0 0 442.924 4.958 40 30 IJEBRN COc1cc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)cc(OC)c1OC ZINC000008821183 556221901 /nfs/dbraw/zinc/22/19/01/556221901.db2.gz GYLLNGSBVXMGIO-PXNMLYILSA-N 0 0 439.320 4.911 40 30 IJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OC)cc3OC)S2)cc1 ZINC000408757342 556238016 /nfs/dbraw/zinc/23/80/16/556238016.db2.gz YSCJJBWGHCPCHR-ZDLGFXPLSA-N 0 0 447.354 4.920 40 30 IJEBRN CCSC1(SCC)NC(=N)[C@@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N ZINC000100639362 556562770 /nfs/dbraw/zinc/56/27/70/556562770.db2.gz DBPSOLXCJHKVCD-FCEUIQTBSA-N 0 0 437.638 4.710 40 30 IJEBRN C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225084058 556677991 /nfs/dbraw/zinc/67/79/91/556677991.db2.gz ITCJDAYPCPUZEG-UHFFFAOYSA-N 0 0 438.505 4.864 40 30 IJEBRN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCOC(C)C ZINC000169948449 556689978 /nfs/dbraw/zinc/68/99/78/556689978.db2.gz RVNBKPFHXOOIGM-NRFANRHFSA-N 0 0 443.927 4.742 40 30 IJEBRN CCOc1ccc2nc(N3CCCN(C(=O)c4ccc(Cl)cc4)CC3)c(C#N)cc2c1 ZINC000001356672 556782883 /nfs/dbraw/zinc/78/28/83/556782883.db2.gz BMUOHYFUIWXAAQ-UHFFFAOYSA-N 0 0 434.927 4.511 40 30 IJEBRN CCn1c2ccccc2c2cc(-c3nn(-c4ccccc4)cc3/C=N/NC(N)=S)ccc21 ZINC000003182181 556804009 /nfs/dbraw/zinc/80/40/09/556804009.db2.gz GBBBNYDJLGOTRM-JFLMPSFJSA-N 0 0 438.560 4.834 40 30 IJEBRN O=C(NCc1ccccc1)c1c(/N=C\c2ccc(N3CCOCC3)o2)sc2c1CCCC2 ZINC000408773783 556848142 /nfs/dbraw/zinc/84/81/42/556848142.db2.gz XHFDKBMQLUMHOR-PKAZHMFMSA-N 0 0 449.576 4.737 40 30 IJEBRN COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1Cl ZINC000408775328 556848743 /nfs/dbraw/zinc/84/87/43/556848743.db2.gz SFNPIBZBQVPKTF-SSDVNMTOSA-N 0 0 439.320 4.824 40 30 IJEBRN COc1ccccc1/N=C/c1ccc(CNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)o1 ZINC000408779079 556854047 /nfs/dbraw/zinc/85/40/47/556854047.db2.gz QKEJKKTZTVXLGO-BHGWPJFGSA-N 0 0 446.290 4.601 40 30 IJEBRN C=CCOc1ccc(/C=C2\SC(Nc3ccccc3F)NC2=O)cc1Br ZINC000408805827 556861067 /nfs/dbraw/zinc/86/10/67/556861067.db2.gz LTCMDIZIUAOMEN-UHFFFAOYSA-N 0 0 434.310 4.916 40 30 IJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1 ZINC000408807609 556861346 /nfs/dbraw/zinc/86/13/46/556861346.db2.gz DLCOHCFBCBCIHP-AFUMVMLFSA-N 0 0 437.952 4.964 40 30 IJEBRN Cc1cc(I)ccc1/N=C\c1cc(Br)c(N(C)C)o1 ZINC000408845263 556868630 /nfs/dbraw/zinc/86/86/30/556868630.db2.gz FWIHWKDUEBQJDQ-IUXPMGMMSA-N 0 0 433.087 4.772 40 30 IJEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S1 ZINC000408859706 556872158 /nfs/dbraw/zinc/87/21/58/556872158.db2.gz PPKLQUYABWDZGN-IDUWFGFVSA-N 0 0 439.320 4.911 40 30 IJEBRN CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000408859595 556872239 /nfs/dbraw/zinc/87/22/39/556872239.db2.gz YMSXFLRTKGITCD-USFSGSQCSA-N 0 0 434.920 4.989 40 30 IJEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)S1 ZINC000408860417 556872426 /nfs/dbraw/zinc/87/24/26/556872426.db2.gz VGDINBFFCHZZKH-CHHVJCJISA-N 0 0 425.293 4.608 40 30 IJEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC#N ZINC000408879204 556876064 /nfs/dbraw/zinc/87/60/64/556876064.db2.gz BFKXMFWUTMTDMX-UNOMPAQXSA-N 0 0 427.913 4.841 40 30 IJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC)cc1OCC ZINC000408881811 556878207 /nfs/dbraw/zinc/87/82/07/556878207.db2.gz MSMZYRRQUKGZHU-QFIPXVFZSA-N 0 0 433.504 4.616 40 30 IJEBRN C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC ZINC000408893642 556879804 /nfs/dbraw/zinc/87/98/04/556879804.db2.gz CKCWTQKMUCHTEF-UHFFFAOYSA-N 0 0 439.939 4.794 40 30 IJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OC(=O)c2cccc3ccccc32)cc1 ZINC000408892048 556881423 /nfs/dbraw/zinc/88/14/23/556881423.db2.gz ADWLRZDNUYPXIO-YZSQISJMSA-N 0 0 444.512 4.680 40 30 IJEBRN O=C(Cn1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c2ccccc21)Nc1ccc(Cl)cc1 ZINC000408908424 556887077 /nfs/dbraw/zinc/88/70/77/556887077.db2.gz CJBLLKMOQUMFST-GATIEOLUSA-N 0 0 448.870 4.683 40 30 IJEBRN CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)N1CC ZINC000408911930 556888521 /nfs/dbraw/zinc/88/85/21/556888521.db2.gz LADPWNVUJDTMIC-NNSJDREZSA-N 0 0 441.509 4.798 40 30 IJEBRN C=CCc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCc1ccc(F)cc1 ZINC000408914566 556889846 /nfs/dbraw/zinc/88/98/46/556889846.db2.gz YLOAUGUUOSVDDY-ZMFRSBBQSA-N 0 0 436.443 4.891 40 30 IJEBRN CC/N=C1/S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C(=O)N1CC ZINC000408929658 556893828 /nfs/dbraw/zinc/89/38/28/556893828.db2.gz MFROODJKFRCKFK-VBJFXANNSA-N 0 0 435.549 4.848 40 30 IJEBRN C/N=C1/S/C(=C/c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc32)C(=O)N1C ZINC000408929728 556893887 /nfs/dbraw/zinc/89/38/87/556893887.db2.gz NCGLFPLEHLZQRY-XDDJCLIKSA-N 0 0 433.489 4.859 40 30 IJEBRN CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000408929999 556894077 /nfs/dbraw/zinc/89/40/77/556894077.db2.gz QQRCJQJJOWAMNT-YLAGSZNPSA-N 0 0 447.482 4.776 40 30 IJEBRN CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)c1 ZINC000408930967 556894559 /nfs/dbraw/zinc/89/45/59/556894559.db2.gz FLQMXKWFMIXYRA-OVVQPSECSA-N 0 0 431.536 4.858 40 30 IJEBRN CC/N=C1/S/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C(=O)N1CC ZINC000408932257 556896034 /nfs/dbraw/zinc/89/60/34/556896034.db2.gz VEWNAYQJSNABGV-ZYVCTYRMSA-N 0 0 427.364 4.557 40 30 IJEBRN COC(=O)c1ccc(C)c(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)c1 ZINC000408932556 556896153 /nfs/dbraw/zinc/89/61/53/556896153.db2.gz XJYHBYVYJJDRON-WPWMEQJKSA-N 0 0 431.536 4.776 40 30 IJEBRN O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1cc(Br)c(Br)o1 ZINC000408949319 556898895 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C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccc(Br)cc1 ZINC000014081379 557418585 /nfs/dbraw/zinc/41/85/85/557418585.db2.gz HUXBEWJIZNIVLA-UHFFFAOYSA-N 0 0 443.370 4.933 40 30 IJEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccccc1F ZINC000014117810 557420559 /nfs/dbraw/zinc/42/05/59/557420559.db2.gz IPRYEYCENPHQQD-UHFFFAOYSA-N 0 0 426.517 4.530 40 30 IJEBRN N#C[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@@H]2[C@@]1(C#N)C(=O)c1ccccc1 ZINC000012375945 557434395 /nfs/dbraw/zinc/43/43/95/557434395.db2.gz JPOKHAFLHATZSZ-YPTUDWLLSA-N 0 0 447.469 4.951 40 30 IJEBRN CC(C)c1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000015030203 557457732 /nfs/dbraw/zinc/45/77/32/557457732.db2.gz LDLCBLQORMNVMK-UHFFFAOYSA-N 0 0 447.560 4.710 40 30 IJEBRN O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)Nc1ccccc1Cl ZINC000028215642 557661094 /nfs/dbraw/zinc/66/10/94/557661094.db2.gz BIOUEXXOFIWIPW-ZVHZXABRSA-N 0 0 438.940 4.678 40 30 IJEBRN CC/N=C1\S/C(=C\c2cc(OC)c(O[C@H](C)CC)cc2Br)C(=O)N1CC ZINC000059105265 557814625 /nfs/dbraw/zinc/81/46/25/557814625.db2.gz SPCNTZMSMDHTPL-SXLGRZLPSA-N 0 0 441.391 4.947 40 30 IJEBRN Oc1ccc(Br)cc1/C=N/N=C1/c2ccccc2-c2nc3ccccc3nc21 ZINC000059488018 557825444 /nfs/dbraw/zinc/82/54/44/557825444.db2.gz YSYYVWLMXZPIET-KXKXIFFMSA-N 0 0 429.277 4.950 40 30 IJEBRN C=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000031156152 560090662 /nfs/dbraw/zinc/09/06/62/560090662.db2.gz SITDJJDXDVFCAP-WNSKOXEYSA-N 0 0 430.497 4.521 40 30 biogenic,in-vitro IJEBRN C=C[C@@]1(C)CCC2=C([C@H](OC(C)=O)C[C@H]3[C@](C)(C(=O)OC)CCC[C@]23C)[C@H]1OC(C)=O ZINC000005037512 560200466 /nfs/dbraw/zinc/20/04/66/560200466.db2.gz PTPSBTFGOXVADZ-CCGKQAKGSA-N 0 0 432.557 4.522 40 30 biogenic,in-vitro IJEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CCCCC2)C1 ZINC000019015749 568852847 /nfs/dbraw/zinc/85/28/47/568852847.db2.gz XOGJOUXGOLTNSO-NDEPHWFRSA-N 0 0 445.607 4.782 40 30 IJEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)CC(C)(C)C)C1 ZINC000019082595 568852988 /nfs/dbraw/zinc/85/29/88/568852988.db2.gz OQNHGEQOFKJSEP-MHZLTWQESA-N 0 0 433.596 4.638 40 30 IJEBRN CCOc1cc(/C=N\O)cc(I)c1OCc1ccc(F)cc1Cl ZINC000216825977 568860813 /nfs/dbraw/zinc/86/08/13/568860813.db2.gz RJGLEABXYHBVRE-ZBKNUEDVSA-N 0 0 449.647 4.870 40 30 IJEBRN N#Cc1c(N)nc(SCc2ccc(Br)cc2)nc1COc1ccccc1 ZINC000223681670 568876304 /nfs/dbraw/zinc/87/63/04/568876304.db2.gz ULZQPUQVLVMTAW-UHFFFAOYSA-N 0 0 427.327 4.564 40 30 IJEBRN C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)N[C@H](C)CC)c(=O)c1ccccc14 ZINC000008792485 568927276 /nfs/dbraw/zinc/92/72/76/568927276.db2.gz XPOOYEHQQLDCDA-MRXNPFEDSA-N 0 0 439.515 4.614 40 30 biogenic IJEBRN CCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)cc1 ZINC000036629277 569125134 /nfs/dbraw/zinc/12/51/34/569125134.db2.gz BZTOMPUGXCISPK-MDZDMXLPSA-N 0 0 448.548 4.529 40 30 IJEBRN COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 ZINC000017095587 569172725 /nfs/dbraw/zinc/17/27/25/569172725.db2.gz MCKMJDZIWXQRKF-AWEZNQCLSA-N 0 0 427.595 4.906 40 30 IJEBRN CC(C)COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000017095582 569172843 /nfs/dbraw/zinc/17/28/43/569172843.db2.gz ONCLLGGEDCWCHP-CQSZACIVSA-N 0 0 427.595 4.906 40 30 IJEBRN N#Cc1cc2c(nc1SCC(=O)Nc1ccccc1[N+](=O)[O-])CC[C@H](c1ccccc1)C2 ZINC000035174199 569248383 /nfs/dbraw/zinc/24/83/83/569248383.db2.gz BQGLFGYTAJLDFR-KRWDZBQOSA-N 0 0 444.516 4.865 40 30 IJEBRN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1 ZINC000057588597 569249526 /nfs/dbraw/zinc/24/95/26/569249526.db2.gz KRMHYRLWEBBZOD-ZMOGYAJESA-N 0 0 435.277 4.658 40 30 IJEBRN Cc1c(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000148448285 569255188 /nfs/dbraw/zinc/25/51/88/569255188.db2.gz CVVUXSMZWVMNJB-QFEZKATASA-N 0 0 446.535 4.640 40 30 IJEBRN N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O ZINC000060188127 569285071 /nfs/dbraw/zinc/28/50/71/569285071.db2.gz OFRQBAXULZRXOQ-STPMEKMUSA-N 0 0 428.491 4.982 40 30 IJEBRN COc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408600730 569286453 /nfs/dbraw/zinc/28/64/53/569286453.db2.gz FRGBAXYTUGZCQV-UHFFFAOYSA-N 0 0 430.085 4.654 40 30 IJEBRN CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409101531 569286954 /nfs/dbraw/zinc/28/69/54/569286954.db2.gz YANCBPGJJWYRQZ-VCHYOVAHSA-N 0 0 428.897 4.855 40 30 IJEBRN CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccc(Cl)cc1Cl ZINC000009848690 569298367 /nfs/dbraw/zinc/29/83/67/569298367.db2.gz HQIGMFVFWHBOAG-UHFFFAOYSA-N 0 0 432.336 4.874 40 30 IJEBRN CCCCn1cc(CN2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295073 569583827 /nfs/dbraw/zinc/58/38/27/569583827.db2.gz ZCCZDKFRAZEPGN-JOCHJYFZSA-N 0 0 435.601 5.186 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)Nc2ccc(C)cc2C)cc1)S(=O)(=O)c1ccccc1 ZINC000224469095 518778565 /nfs/dbraw/zinc/77/85/65/518778565.db2.gz PWDQWQWPNYYXDC-UHFFFAOYSA-N 0 0 434.561 4.933 40 30 IJEBRN C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(Cl)cc2)=N1 ZINC000057401784 518856861 /nfs/dbraw/zinc/85/68/61/518856861.db2.gz NZKHCIYWXBKUMM-UHFFFAOYSA-N 0 0 449.363 4.915 40 30 IJEBRN C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)[C@H]2CC=CCC2)CC1 ZINC000072345255 518882928 /nfs/dbraw/zinc/88/29/28/518882928.db2.gz LGNLCURFCNNJIQ-DEOSSOPVSA-N 0 0 443.591 4.558 40 30 IJEBRN CC(C)N=Nc1nc2c(ccc(Cl)c2N2CCN(C(=O)c3ccccc3F)CC2)s1 ZINC000072230236 519446657 /nfs/dbraw/zinc/44/66/57/519446657.db2.gz ZQHXLMSZAXHCPJ-UHFFFAOYSA-N 0 0 445.951 4.859 40 30 IJEBRN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000078547273 521269127 /nfs/dbraw/zinc/26/91/27/521269127.db2.gz PZCAOXKLDYOOOA-FQEVSTJZSA-N 0 0 429.538 4.540 40 30 IJEBRN COC(=O)/C=C1\S/C(=N\c2ccc(F)cc2)N(CC23CC4CC(CC(C4)C2)C3)C1=O ZINC000020220382 522744179 /nfs/dbraw/zinc/74/41/79/522744179.db2.gz LSJAROGZFWCOLX-NLCREJKPSA-N 0 0 428.529 4.662 40 30 IJEBRN COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3ccccc3O)n2)cc1OC ZINC000013305365 523086138 /nfs/dbraw/zinc/08/61/38/523086138.db2.gz LCWAPGWJSAWWGT-WGOQTCKBSA-N 0 0 426.476 4.979 40 30 IJEBRN COc1ccc([C@@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000013567779 525236490 /nfs/dbraw/zinc/23/64/90/525236490.db2.gz CRNAAVSYKHXACK-SFHVURJKSA-N 0 0 435.520 4.876 40 30 IJEBRN COc1ccc([C@@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c(OC)c1OC ZINC000013567849 525237113 /nfs/dbraw/zinc/23/71/13/525237113.db2.gz AGKBYZMWYWNNAU-HNNXBMFYSA-N 0 0 441.911 4.893 40 30 IJEBRN Cc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000013567179 525788240 /nfs/dbraw/zinc/78/82/40/525788240.db2.gz FYYXFKFEDFJADM-UQBPGWFLSA-N 0 0 439.515 4.983 40 30 IJEBRN CSc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000022608338 526217247 /nfs/dbraw/zinc/21/72/47/526217247.db2.gz NJMRBVJRJOOYBI-QRQCRPRQSA-N 0 0 432.549 4.847 40 30 IJEBRN O=C(c1nn(-c2ccccc2)/c(=N\N=C\c2ccc(F)cc2)s1)c1ccc(Cl)cc1 ZINC000013408186 526927414 /nfs/dbraw/zinc/92/74/14/526927414.db2.gz ULVQQKBEXAASCT-OQIFMASLSA-N 0 0 436.899 4.892 40 30 IJEBRN O=C(/C=C1\S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccccc1 ZINC000101687025 527652724 /nfs/dbraw/zinc/65/27/24/527652724.db2.gz NBFICYHFIYDBMG-CENQWQLUSA-N 0 0 427.529 4.841 40 30 IJEBRN O[C@@H]1OCCC[C@@H]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000068568612 527679859 /nfs/dbraw/zinc/67/98/59/527679859.db2.gz INPBQMFNNZOWOC-CRCLSJGQSA-N 0 0 436.620 4.740 40 30 IJEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000034687921 555506427 /nfs/dbraw/zinc/50/64/27/555506427.db2.gz JAEXRMSUIISDAD-UHFFFAOYSA-N 0 0 438.509 4.543 40 30 IJEBRN Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N\c2cccc(Cl)c2C)NC1=O ZINC000001135036 555646631 /nfs/dbraw/zinc/64/66/31/555646631.db2.gz CGJALBUALNQYCP-DEDYPNTBSA-N 0 0 427.957 4.685 40 30 IJEBRN C=CCOc1c(C=C2SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cccc1OC ZINC000408536064 555758292 /nfs/dbraw/zinc/75/82/92/555758292.db2.gz XRHBHRREWJWSAG-UNOMPAQXSA-N 0 0 443.908 4.833 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(C)cc3C)c2)SC1=S ZINC000408578200 555929492 /nfs/dbraw/zinc/92/94/92/555929492.db2.gz WQZQJLVUYBLNSX-MOSHPQCFSA-N 0 0 438.574 4.708 40 30 IJEBRN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccccc1O ZINC000408599860 555958345 /nfs/dbraw/zinc/95/83/45/555958345.db2.gz MYZOWFOKDVHTBT-UHFFFAOYSA-N 0 0 435.336 4.874 40 30 IJEBRN CCc1ccc(N=C2NC(=O)C[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)N2)cc1 ZINC000002206739 556058159 /nfs/dbraw/zinc/05/81/59/556058159.db2.gz VRKCJNHZQAYWSA-QFIPXVFZSA-N 0 0 428.492 4.986 40 30 IJEBRN COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=Cc2ccc(Br)cc2)C1=O ZINC000408725034 556154488 /nfs/dbraw/zinc/15/44/88/556154488.db2.gz IJQHNDZVPIHZSH-XDHOZWIPSA-N 0 0 426.310 4.943 40 30 IJEBRN Clc1ccccc1C=CC=NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000408727515 556157740 /nfs/dbraw/zinc/15/77/40/556157740.db2.gz QEFSCQOPEBOVFX-SIHUITKZSA-N 0 0 441.926 4.967 40 30 IJEBRN CCOc1cc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)ccc1OCC#N ZINC000408741283 556213735 /nfs/dbraw/zinc/21/37/35/556213735.db2.gz IBCHWEMLKGTZCX-LFIBNONCSA-N 0 0 426.266 4.731 40 30 IJEBRN CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)ccc1OC ZINC000408752517 556236393 /nfs/dbraw/zinc/23/63/93/556236393.db2.gz JGPYIUUBJBXIJZ-RQZCQDPDSA-N 0 0 433.873 4.547 40 30 IJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(O)cc3Br)S2)cc1 ZINC000408754550 556236854 /nfs/dbraw/zinc/23/68/54/556236854.db2.gz RFIAEFTVOPNFBG-MFOYZWKCSA-N 0 0 433.327 4.617 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)N(C)Cc2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224474106 556629295 /nfs/dbraw/zinc/62/92/95/556629295.db2.gz JULDFFGZBLZDNH-UHFFFAOYSA-N 0 0 448.588 4.644 40 30 IJEBRN CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3cc2CC)c(C#N)c1C ZINC000013503553 556631276 /nfs/dbraw/zinc/63/12/76/556631276.db2.gz ZWNYWZKBRIACSD-UHFFFAOYSA-N 0 0 439.562 4.946 40 30 IJEBRN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccccc3)C2)cc1 ZINC000016776772 556640379 /nfs/dbraw/zinc/64/03/79/556640379.db2.gz PKHRSYNWWUAXLK-YWZLYKJASA-N 0 0 440.425 4.721 40 30 IJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(I)cc3)S2)cc1 ZINC000408761378 556687802 /nfs/dbraw/zinc/68/78/02/556687802.db2.gz JEDDVZFBQMRSMO-WJDWOHSUSA-N 0 0 434.302 4.745 40 30 IJEBRN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000822777 556699781 /nfs/dbraw/zinc/69/97/81/556699781.db2.gz HIGDJVPBZLEGNF-MHECFPHRSA-N 0 0 446.503 4.908 40 30 IJEBRN Cc1nc2c3cc(Br)ccc3[nH]c2c(=O)n1/N=C/C1=CC[C@@H]2C[C@H]1C2(C)C ZINC000002224565 556799626 /nfs/dbraw/zinc/79/96/26/556799626.db2.gz PWPJPCGGMJRMHE-CHCNMSLMSA-N 0 0 425.330 4.775 40 30 IJEBRN COc1ccc(N=C2NC(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)N2)cc1 ZINC000019631634 556832509 /nfs/dbraw/zinc/83/25/09/556832509.db2.gz GWEJUZPSOVXRHB-OEAKJJBVSA-N 0 0 440.478 4.585 40 30 IJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000408789424 556855906 /nfs/dbraw/zinc/85/59/06/556855906.db2.gz QEQSZVFSFDPYTM-NRFANRHFSA-N 0 0 442.427 4.596 40 30 IJEBRN C#CCOc1c(Cl)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC ZINC000408781930 556855956 /nfs/dbraw/zinc/85/59/56/556855956.db2.gz DEDLSMBAJHGVII-QUYTYNJFSA-N 0 0 428.941 4.523 40 30 IJEBRN 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IJEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCc1ccc(Cl)cc1 ZINC000409342274 557070013 /nfs/dbraw/zinc/07/00/13/557070013.db2.gz AXIGHYFZYMXTSL-UHFFFAOYSA-N 0 0 449.894 4.615 40 30 IJEBRN C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c1 ZINC000409349123 557077188 /nfs/dbraw/zinc/07/71/88/557077188.db2.gz VAIVMVXKNVSVQM-YBFXNURJSA-N 0 0 442.924 4.888 40 30 IJEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccccc1Cl ZINC000409363117 557083040 /nfs/dbraw/zinc/08/30/40/557083040.db2.gz TVRGNKPZVDETBD-UHFFFAOYSA-N 0 0 440.286 4.870 40 30 IJEBRN C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000409358869 557085636 /nfs/dbraw/zinc/08/56/36/557085636.db2.gz HHYCCFZEKABQTJ-UHFFFAOYSA-N 0 0 428.558 4.767 40 30 IJEBRN CC(C)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1 ZINC000409379942 557094609 /nfs/dbraw/zinc/09/46/09/557094609.db2.gz CUVHOBKLBQAVIG-ZVHZXABRSA-N 0 0 445.357 4.561 40 30 IJEBRN C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccccc1O ZINC000409412078 557104800 /nfs/dbraw/zinc/10/48/00/557104800.db2.gz QVVDTFHEQAAINM-UHFFFAOYSA-N 0 0 435.336 4.874 40 30 IJEBRN COc1c(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc(Cl)cc1[N+](=O)[O-] ZINC000409405563 557106227 /nfs/dbraw/zinc/10/62/27/557106227.db2.gz OLHRXKZFEOPAHE-UHFFFAOYSA-N 0 0 434.839 4.516 40 30 IJEBRN Cc1ccc(/N=C2/c3ccccc3N(CN3CCC(C)CC3)C2=O)cc1Br ZINC000100153271 557111283 /nfs/dbraw/zinc/11/12/83/557111283.db2.gz HDQQRASRYKBOES-FLFQWRMESA-N 0 0 426.358 4.914 40 30 IJEBRN COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)S2)cc1 ZINC000001100986 557121362 /nfs/dbraw/zinc/12/13/62/557121362.db2.gz UEQDRVGMECNKHD-MTJSOVHGSA-N 0 0 448.504 4.903 40 30 IJEBRN Cc1nc(N=NCc2cccc(Br)c2)nc(N(C)c2ccccc2)c1[N+](=O)[O-] ZINC000016249495 557154449 /nfs/dbraw/zinc/15/44/49/557154449.db2.gz JCZTYLUZKMOQNQ-CIAFOILYSA-N 0 0 441.289 4.670 40 30 IJEBRN C#CCOc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1OC ZINC000106736940 557160099 /nfs/dbraw/zinc/16/00/99/557160099.db2.gz OGGLRGMURRBQDE-ODLFYWEKSA-N 0 0 431.872 4.736 40 30 IJEBRN O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccccc2O)N1CCc1ccccc1 ZINC000100924483 557278891 /nfs/dbraw/zinc/27/88/91/557278891.db2.gz CRUHVQAHHRHAFG-XQQWXCBZSA-N 0 0 447.535 4.651 40 30 IJEBRN C/C(=N/N(C)C)[C@@H](C[NH+]1CCCCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104296138 557324252 /nfs/dbraw/zinc/32/42/52/557324252.db2.gz HDETYUCEXZKION-LSCQQBDHSA-N 0 0 447.579 4.670 40 30 IJEBRN C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000223978697 557395108 /nfs/dbraw/zinc/39/51/08/557395108.db2.gz DDPUFNKCSGBZMX-UHFFFAOYSA-N 0 0 442.924 4.958 40 30 IJEBRN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(C)cc1 ZINC000014082364 557418995 /nfs/dbraw/zinc/41/89/95/557418995.db2.gz DTDYQELHCNFUOJ-UHFFFAOYSA-N 0 0 449.605 4.982 40 30 IJEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000014091467 557419145 /nfs/dbraw/zinc/41/91/45/557419145.db2.gz ZPJQCEGNEUBEAM-UHFFFAOYSA-N 0 0 449.605 4.598 40 30 IJEBRN Cc1[nH]c2ccccc2c1/C=N/N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000014407973 557444119 /nfs/dbraw/zinc/44/41/19/557444119.db2.gz DXDUVWZCILCGFN-FKPXTBSCSA-N 0 0 431.495 4.702 40 30 IJEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(F)c(Cl)c3)C(C)=C2C(=O)OC)cc1 ZINC000014413758 557445389 /nfs/dbraw/zinc/44/53/89/557445389.db2.gz SJLBXYAVJXFJEQ-PDGQHHTCSA-N 0 0 427.859 4.921 40 30 IJEBRN Cc1cc(/N=C/c2cc(Br)c(N3CCOCC3)o2)ccc1Br ZINC000059249623 557819198 /nfs/dbraw/zinc/81/91/98/557819198.db2.gz YREZRDIHYQIFJL-VXLYETTFSA-N 0 0 428.124 4.700 40 30 IJEBRN Cc1cc(CN=Nc2nc(C)cc(C)n2)c(C)n1-c1ccc(I)cc1 ZINC000096681269 557838493 /nfs/dbraw/zinc/83/84/93/557838493.db2.gz NTOVFKRDXSVAGY-NHDPSOOVSA-N 0 0 445.308 4.552 40 30 IJEBRN COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)c1 ZINC000000884028 557851366 /nfs/dbraw/zinc/85/13/66/557851366.db2.gz LPOKDMVFCIKAGW-OALUTQOASA-N 0 0 441.413 4.676 40 30 IJEBRN Cc1nn(C(C)C)c(C)c1CN1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585295064 568632206 /nfs/dbraw/zinc/63/22/06/568632206.db2.gz YVDWFSPCSQLGBR-XMMPIXPASA-N 0 0 444.587 4.917 40 30 IJEBRN CCSc1nnc(NC(=O)CSc2nc3c(cc2C#N)C[C@@H](C(C)(C)C)CC3)s1 ZINC000261526812 568735437 /nfs/dbraw/zinc/73/54/37/568735437.db2.gz LZPOVPIQRBJELA-AWEZNQCLSA-N 0 0 447.655 4.799 40 30 IJEBRN O=P(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)F ZINC000103624400 568792793 /nfs/dbraw/zinc/79/27/93/568792793.db2.gz YZQXAGZTJRSUJT-UHFFFAOYSA-N 0 0 440.117 4.846 40 30 IJEBRN C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000012040557 568821206 /nfs/dbraw/zinc/82/12/06/568821206.db2.gz VWTFFWZFEJWGGJ-XUTLUUPISA-N 0 0 449.395 4.763 40 30 IJEBRN CCOC(=O)c1c2c(sc1NC=c1c(C)c(C#N)c3nc4ccccc4n3c1=O)CCC2 ZINC000101658228 568848194 /nfs/dbraw/zinc/84/81/94/568848194.db2.gz PQVNSZBXRBAXBW-RPPGKUMJSA-N 0 0 444.516 4.851 40 30 IJEBRN COc1ccc(CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2)cc1 ZINC000026442355 568877527 /nfs/dbraw/zinc/87/75/27/568877527.db2.gz GMPZKHFXBBBHJO-DARPEHSRSA-N 0 0 436.424 4.579 40 30 IJEBRN C=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2ccccc2C)c1=S ZINC000016768683 569161528 /nfs/dbraw/zinc/16/15/28/569161528.db2.gz ZAVAGCBOZJWRCA-UHFFFAOYSA-N 0 0 427.961 4.813 40 30 IJEBRN COc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000017095580 569172377 /nfs/dbraw/zinc/17/23/77/569172377.db2.gz SGZJTXBLILGHNC-CYBMUJFWSA-N 0 0 427.595 4.906 40 30 IJEBRN COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 ZINC000017095588 569172495 /nfs/dbraw/zinc/17/24/95/569172495.db2.gz MCKMJDZIWXQRKF-CQSZACIVSA-N 0 0 427.595 4.906 40 30 IJEBRN COc1cc(C(=S)N2CCCC2)c(Br)cc1OCc1ccccc1C#N ZINC000034835420 569247802 /nfs/dbraw/zinc/24/78/02/569247802.db2.gz RKBOHNYZHOGJNY-UHFFFAOYSA-N 0 0 431.355 4.680 40 30 IJEBRN C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl ZINC000108251093 569252924 /nfs/dbraw/zinc/25/29/24/569252924.db2.gz RMBYKHXYCBDDFM-OAHLLOKOSA-N 0 0 440.956 4.584 40 30 IJEBRN CCOc1cc(CN=Nc2nc(C)c(C)s2)ccc1OC(=O)c1ccccc1OC ZINC000010001726 569261641 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429.863 4.888 40 30 IJEBRN N#Cc1c(NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)sc2c1CCCC2 ZINC000008894997 569291931 /nfs/dbraw/zinc/29/19/31/569291931.db2.gz SUXBQYSMYDUWLD-UHFFFAOYSA-N 0 0 438.418 4.738 40 30 IJEBRN CCOc1ccc2nc(NCCNC(=S)Nc3ccccc3Cl)c(C#N)cc2c1 ZINC000020151334 569336195 /nfs/dbraw/zinc/33/61/95/569336195.db2.gz ITWVPQFUYCVHIB-UHFFFAOYSA-N 0 0 425.945 4.557 40 30 IJEBRN Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)nc2c1 ZINC000020151484 569336335 /nfs/dbraw/zinc/33/63/35/569336335.db2.gz HQPVKWCGPACMKQ-UHFFFAOYSA-N 0 0 428.580 4.670 40 30 IJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccc(C#N)cc3F)sc2C1 ZINC000032124839 569460284 /nfs/dbraw/zinc/46/02/84/569460284.db2.gz KTXXZBIEQZSDBT-AWEZNQCLSA-N 0 0 439.512 4.577 40 30 IJEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc4c(c3)OCO4)sc2C1 ZINC000032126453 569460373 /nfs/dbraw/zinc/46/03/73/569460373.db2.gz XULKQOHEUSAPCX-CYBMUJFWSA-N 0 0 441.578 4.626 40 30 IJEBRN Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(C#N)c2)C1 ZINC000008623925 291393139 /nfs/dbraw/zinc/39/31/39/291393139.db2.gz FXWGXFJJARIAKV-UYAOXDASSA-N 0 0 442.479 4.503 40 30 biogenic,in-vitro IJEBRN N#Cc1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c(-c4ccc(Cl)cc4)ccc23)c1 ZINC000004237131 291393211 /nfs/dbraw/zinc/39/32/11/291393211.db2.gz PEZUTJCKVBQPHZ-PKOBYXMFSA-N 0 0 444.922 4.692 40 30 biogenic,in-vitro IJEBRN C#CCOC(=O)c1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 ZINC000226317760 518294377 /nfs/dbraw/zinc/29/43/77/518294377.db2.gz IRCLOODZTSWTGY-UHFFFAOYSA-N 0 0 437.620 4.543 40 30 IJEBRN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 ZINC000022255828 518795970 /nfs/dbraw/zinc/79/59/70/518795970.db2.gz JAANKNDGPZURJI-QFIPXVFZSA-N 0 0 430.552 4.785 40 30 IJEBRN C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224961069 518805358 /nfs/dbraw/zinc/80/53/58/518805358.db2.gz JOQOBTNIAUPADO-UHFFFAOYSA-N 0 0 430.751 4.801 40 30 IJEBRN C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224726001 518805745 /nfs/dbraw/zinc/80/57/45/518805745.db2.gz AUWOLUKOJXLPQR-UHFFFAOYSA-N 0 0 431.149 4.593 40 30 IJEBRN C=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224881928 518812911 /nfs/dbraw/zinc/81/29/11/518812911.db2.gz AFPWYCLYLAKGHZ-UHFFFAOYSA-N 0 0 430.751 4.801 40 30 IJEBRN C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=N1 ZINC000057401617 518857460 /nfs/dbraw/zinc/85/74/60/518857460.db2.gz FVARTIDMNPDRIZ-UHFFFAOYSA-N 0 0 448.470 4.627 40 30 IJEBRN C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)CC(C)(C)C)CC1 ZINC000072345254 518882874 /nfs/dbraw/zinc/88/28/74/518882874.db2.gz BJWOUYDQEBHQTE-UHFFFAOYSA-N 0 0 433.596 4.638 40 30 IJEBRN C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(C)c3)c2)cc1 ZINC000224140962 519039004 /nfs/dbraw/zinc/03/90/04/519039004.db2.gz YVCGMBSKBCFJQM-UHFFFAOYSA-N 0 0 436.533 4.637 40 30 IJEBRN CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000031361800 519756063 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COc1cc(C=NNc2nc3ccccc3s2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000408730920 556187238 /nfs/dbraw/zinc/18/72/38/556187238.db2.gz VXVHMFXTRNFPLR-QRVIBDJDSA-N 0 0 448.460 4.878 40 30 IJEBRN CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC ZINC000008722201 556203443 /nfs/dbraw/zinc/20/34/43/556203443.db2.gz NZFWLCQSEKSREC-GDBHHJMHSA-N 0 0 446.956 4.998 40 30 IJEBRN CCN(CC)c1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc1 ZINC000408751691 556235428 /nfs/dbraw/zinc/23/54/28/556235428.db2.gz ABJVSAFIUAQTTP-WOJGMQOQSA-N 0 0 430.917 4.986 40 30 IJEBRN N#Cc1ccc(OCCCOc2ccc(C#N)cc2Br)c(Br)c1 ZINC000038644747 556615005 /nfs/dbraw/zinc/61/50/05/556615005.db2.gz LAHOXIOBTZVRCT-UHFFFAOYSA-N 0 0 436.103 4.803 40 30 in-vitro IJEBRN C=CCN(Cc1ccc(C(=O)NCc2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224477872 556628696 /nfs/dbraw/zinc/62/86/96/556628696.db2.gz VGFREKRXNOUQND-UHFFFAOYSA-N 0 0 448.588 4.610 40 30 IJEBRN O=C(C[C@H]1SC(=Nc2ccc(O)cc2)N(c2ccc(O)cc2)C1=O)c1ccc(F)cc1 ZINC000016754606 556639110 /nfs/dbraw/zinc/63/91/10/556639110.db2.gz OTJFNIQEXYMQHG-VXJVBQPQSA-N 0 0 436.464 4.646 40 30 IJEBRN C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224897484 556659925 /nfs/dbraw/zinc/65/99/25/556659925.db2.gz PYPFVYAGJUPUDQ-UHFFFAOYSA-N 0 0 436.533 4.605 40 30 IJEBRN CCOc1ccc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br ZINC000408760702 556687513 /nfs/dbraw/zinc/68/75/13/556687513.db2.gz DLXYMODVHVVEJM-BOPFTXTBSA-N 0 0 433.327 4.748 40 30 IJEBRN C#CCN(C(=S)Oc1ccc(C(=O)Nc2ccccc2)cc1)c1ccc(C(=O)OC)cc1 ZINC000000819711 556699094 /nfs/dbraw/zinc/69/90/94/556699094.db2.gz NICNZTRUENTKCU-UHFFFAOYSA-N 0 0 444.512 4.529 40 30 IJEBRN O=[N+]([O-])c1cccc(/C=N/OCc2ccc(CO/N=C/c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000003413581 556814628 /nfs/dbraw/zinc/81/46/28/556814628.db2.gz SDWMBQQPYWTEEY-RNIAWFEPSA-N 0 0 434.408 4.604 40 30 IJEBRN C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC#N ZINC000408787123 556856801 /nfs/dbraw/zinc/85/68/01/556856801.db2.gz RTPSAWAJHFAAMU-YVVITCHPSA-N 0 0 449.576 4.878 40 30 IJEBRN Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)c(I)o1 ZINC000408853615 556871326 /nfs/dbraw/zinc/87/13/26/556871326.db2.gz QKIYFPNNMAOZDY-GIDUJCDVSA-N 0 0 435.015 4.614 40 30 IJEBRN C=CCOc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1OC ZINC000408862956 556872609 /nfs/dbraw/zinc/87/26/09/556872609.db2.gz JOJGHJKHONIVPP-ODLFYWEKSA-N 0 0 430.913 4.814 40 30 IJEBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Cl)c(Cl)c3)o2)cc1 ZINC000408883694 556877413 /nfs/dbraw/zinc/87/74/13/556877413.db2.gz VLAUWTLAQUAHNS-BHGWPJFGSA-N 0 0 430.291 4.900 40 30 IJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC)cc1OCC ZINC000408881804 556878320 /nfs/dbraw/zinc/87/83/20/556878320.db2.gz MSMZYRRQUKGZHU-JOCHJYFZSA-N 0 0 433.504 4.616 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2c(OCc3cccc(C)c3)ccc3ccccc32)C(=O)NC1=S ZINC000408902775 556885547 /nfs/dbraw/zinc/88/55/47/556885547.db2.gz RGNOPIPCADMHBP-PXLXIMEGSA-N 0 0 442.540 4.540 40 30 IJEBRN Cc1cccc(C(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]2(O)C(C)(C)C)c1 ZINC000408920932 556890947 /nfs/dbraw/zinc/89/09/47/556890947.db2.gz LXKDMUSCPVTKIQ-HNNXBMFYSA-N 0 0 428.348 4.765 40 30 IJEBRN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1C#N ZINC000408930707 556894308 /nfs/dbraw/zinc/89/43/08/556894308.db2.gz AZPFVMICWMBJEF-MTDXEUNCSA-N 0 0 427.504 4.733 40 30 IJEBRN CCOc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC ZINC000408931044 556894468 /nfs/dbraw/zinc/89/44/68/556894468.db2.gz GJXXYGSLFSGWOM-HZHRSRAPSA-N 0 0 433.346 4.834 40 30 IJEBRN CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C(=O)N1CC ZINC000408932632 556896096 /nfs/dbraw/zinc/89/60/96/556896096.db2.gz YLQCUYMFWGFWEX-BBWXTVSKSA-N 0 0 443.956 4.670 40 30 IJEBRN COCCN1C(=O)/C(=C/c2cccn2-c2ccc(OC)cc2)SC1=Nc1ccccc1 ZINC000408951228 556898007 /nfs/dbraw/zinc/89/80/07/556898007.db2.gz IJNRJBDLCXGOGJ-OUUDUQSLSA-N 0 0 433.533 4.736 40 30 IJEBRN COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(C)C2=O)cc1 ZINC000408952792 556898641 /nfs/dbraw/zinc/89/86/41/556898641.db2.gz MWRDZKPVPMLDII-HNYZTYFESA-N 0 0 432.549 4.786 40 30 IJEBRN CCCCCCCCNC(=O)c1ccc(N2C(=O)c3nc4ccccc4nc3C2=O)cc1 ZINC000408978388 556905654 /nfs/dbraw/zinc/90/56/54/556905654.db2.gz ZECWFSHYXVCNLF-UHFFFAOYSA-N 0 0 430.508 4.521 40 30 IJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC ZINC000409007964 556916724 /nfs/dbraw/zinc/91/67/24/556916724.db2.gz SXZLOWWZMBHNGO-RGEXLXHISA-N 0 0 427.909 4.640 40 30 IJEBRN C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(OC)c(Cl)c3)C(C)=C2C(=O)OC)c1 ZINC000409016890 556921715 /nfs/dbraw/zinc/92/17/15/556921715.db2.gz ATGSIDFMEAAPAZ-UYRXBGFRSA-N 0 0 439.895 4.791 40 30 IJEBRN CC(C)Oc1ccc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409039462 556928159 /nfs/dbraw/zinc/92/81/59/556928159.db2.gz RCGPJEVWDMMQJI-GEVRCRHISA-N 0 0 425.142 4.950 40 30 IJEBRN CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1cc(Cl)ccc1OCC#N ZINC000409047493 556931555 /nfs/dbraw/zinc/93/15/55/556931555.db2.gz MTSWJGGHLHUTPE-XFFZJAGNSA-N 0 0 441.743 4.744 40 30 IJEBRN Cc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000409046968 556931567 /nfs/dbraw/zinc/93/15/67/556931567.db2.gz LSAHCUFGNBGGRU-GYRAYZOKSA-N 0 0 426.292 4.716 40 30 IJEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC ZINC000409052115 556933464 /nfs/dbraw/zinc/93/34/64/556933464.db2.gz QKKGQBURFYRQBK-ZHZULCJRSA-N 0 0 429.469 4.514 40 30 IJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cccc3ccccc23)C1=O ZINC000409054329 556938136 /nfs/dbraw/zinc/93/81/36/556938136.db2.gz UUJOVAROARKLEP-HKWRFOASSA-N 0 0 429.497 4.701 40 30 IJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(Cl)cc2)C1=O ZINC000409055248 556938784 /nfs/dbraw/zinc/93/87/84/556938784.db2.gz YALBYGKNJOFBOU-ATVHPVEESA-N 0 0 427.909 4.510 40 30 IJEBRN C=CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O ZINC000409106601 556958967 /nfs/dbraw/zinc/95/89/67/556958967.db2.gz OEKCBQPRWNLHNR-FYJGNVAPSA-N 0 0 431.517 4.811 40 30 IJEBRN CCOC(=O)COc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409107004 556959061 /nfs/dbraw/zinc/95/90/61/556959061.db2.gz PQUSEUHYCLAZTD-YCPBAFNGSA-N 0 0 445.825 4.540 40 30 IJEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O ZINC000409123736 556960642 /nfs/dbraw/zinc/96/06/42/556960642.db2.gz DLTLBCPIFDWOTE-NTEUORMPSA-N 0 0 439.718 4.925 40 30 IJEBRN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1 ZINC000409150036 556974784 /nfs/dbraw/zinc/97/47/84/556974784.db2.gz YQERVUMHJWJVTG-LDADJPATSA-N 0 0 444.965 4.759 40 30 IJEBRN Cc1cc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)c(C)n1NC(=O)c1ccccc1 ZINC000409203150 557002094 /nfs/dbraw/zinc/00/20/94/557002094.db2.gz VMQREJOSDCZLLB-HMAPJEAMSA-N 0 0 444.560 4.997 40 30 IJEBRN Cc1cc(/C=N\c2ccc(I)cc2)c(C)n1NC(=O)c1ccccc1 ZINC000409203113 557002205 /nfs/dbraw/zinc/00/22/05/557002205.db2.gz UPBDFLBMPVRYTP-XKZIYDEJSA-N 0 0 443.288 4.844 40 30 IJEBRN COc1cc(Br)c(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC ZINC000409216282 557011253 /nfs/dbraw/zinc/01/12/53/557011253.db2.gz JRINQKCXNIIZQT-UHFFFAOYSA-N 0 0 433.298 4.594 40 30 IJEBRN C=CCc1cc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(OCC)c1OC ZINC000409222363 557017390 /nfs/dbraw/zinc/01/73/90/557017390.db2.gz COFLHYVTZATBPM-KGENOOAVSA-N 0 0 437.517 4.742 40 30 IJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C#N)cc2)o1 ZINC000409277814 557042013 /nfs/dbraw/zinc/04/20/13/557042013.db2.gz CDFXUHJVWFGSIR-UHFFFAOYSA-N 0 0 447.292 4.735 40 30 IJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(C)(C)C ZINC000409275374 557043747 /nfs/dbraw/zinc/04/37/47/557043747.db2.gz IXKCZSFPAOIYHN-UHFFFAOYSA-N 0 0 428.330 4.775 40 30 IJEBRN C#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1 ZINC000409296969 557053851 /nfs/dbraw/zinc/05/38/51/557053851.db2.gz JPCWVAHSERVEPY-UHFFFAOYSA-N 0 0 447.416 4.977 40 30 IJEBRN O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccccn1 ZINC000409299427 557055152 /nfs/dbraw/zinc/05/51/52/557055152.db2.gz SOQOGCKXAYCLQR-UHFFFAOYSA-N 0 0 445.276 4.849 40 30 IJEBRN C#CCOc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)c1 ZINC000409309560 557056961 /nfs/dbraw/zinc/05/69/61/557056961.db2.gz JBOWWLRZNJWDKC-HNNXBMFYSA-N 0 0 438.325 4.567 40 30 IJEBRN COc1cc(C=NN2C(=O)CSC2=S)ccc1OCc1ccc(Cl)cc1Cl ZINC000409343319 557070540 /nfs/dbraw/zinc/07/05/40/557070540.db2.gz GOOJDTJWASZDLW-WNFQYIGGSA-N 0 0 441.361 4.775 40 30 IJEBRN CCOc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1[C@@H](C)CC ZINC000409335484 557072542 /nfs/dbraw/zinc/07/25/42/557072542.db2.gz OIBDKISSJBVCQT-AWEZNQCLSA-N 0 0 428.330 4.953 40 30 IJEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000409358438 557085420 /nfs/dbraw/zinc/08/54/20/557085420.db2.gz UAXWMBGKCQHNJJ-UHFFFAOYSA-N 0 0 439.446 4.856 40 30 IJEBRN COCCN1C(=O)/C(=C/c2cc(F)c(N3CCCC3)cc2C)SC1=Nc1ccccc1 ZINC000409371858 557089729 /nfs/dbraw/zinc/08/97/29/557089729.db2.gz APQZUPKYTKZGBT-DMEHKQLVSA-N 0 0 439.556 4.985 40 30 IJEBRN COC(=O)c1ccc(Cn2cc(CN=Nc3ccc(C(F)(F)F)cn3)c3ccccc32)o1 ZINC000409394381 557098410 /nfs/dbraw/zinc/09/84/10/557098410.db2.gz ZRODTPYCHMEMKQ-NCAUGAEKSA-N 0 0 442.397 4.929 40 30 IJEBRN O=S(=O)(c1cc(/N=C/c2ccccc2F)ccc1N1CCCCC1)N1CCCCC1 ZINC000100409863 557112965 /nfs/dbraw/zinc/11/29/65/557112965.db2.gz AMYRYSZKJKXQNB-XIEYBQDHSA-N 0 0 429.561 4.741 40 30 IJEBRN COc1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000100354182 557113075 /nfs/dbraw/zinc/11/30/75/557113075.db2.gz PVVUBMKYSCWDGV-NCELDCMTSA-N 0 0 441.597 4.611 40 30 IJEBRN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2Cl)S/C1=N/c1nc2ccccc2s1 ZINC000100628280 557116364 /nfs/dbraw/zinc/11/63/64/557116364.db2.gz CYOGQCVCUXHESY-XGTYDZQNSA-N 0 0 444.969 4.930 40 30 IJEBRN COc1ccc(NC2=C(C(C)=O)[C@@H](c3ccc(Cl)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000006074047 557120765 /nfs/dbraw/zinc/12/07/65/557120765.db2.gz KZAFXHLVGZUMSI-WXFUMESZSA-N 0 0 427.928 4.747 40 30 IJEBRN COc1ccccc1CN/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 ZINC000020761838 557126999 /nfs/dbraw/zinc/12/69/99/557126999.db2.gz MZCMZWPBWDAZME-WSDLNYQXSA-N 0 0 430.258 4.750 40 30 IJEBRN COc1cc(/C=C/C(=O)c2ccc(I)cc2)ccc1OC(F)F ZINC000016740833 557155740 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IJEBRN O=c1[nH]c2ccccc2c2c1[C@H](c1ccc(F)cc1)NC(=Nc1nc3ccccc3o1)N2 ZINC000017094384 557484354 /nfs/dbraw/zinc/48/43/54/557484354.db2.gz FYXUBRBYJOONCS-FQEVSTJZSA-N 0 0 425.423 4.601 40 30 IJEBRN CCOc1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000019640099 557503750 /nfs/dbraw/zinc/50/37/50/557503750.db2.gz IBGBIGHQDNOMQT-YJYMSZOUSA-N 0 0 444.413 4.704 40 30 IJEBRN COCc1cc(C)nc(N=NCc2ccc(-c3ccc(Br)cc3)o2)c1C#N ZINC000033154825 557806947 /nfs/dbraw/zinc/80/69/47/557806947.db2.gz HXRXPKCQHQAZFS-KSEXSDGBSA-N 0 0 425.286 4.877 40 30 IJEBRN Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)c(C)c1 ZINC000059459411 557821376 /nfs/dbraw/zinc/82/13/76/557821376.db2.gz AXLIIIYXBPZTCC-IDUWFGFVSA-N 0 0 431.311 4.686 40 30 IJEBRN Cc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000059489968 557826075 /nfs/dbraw/zinc/82/60/75/557826075.db2.gz BEQZJQFGKPWOBJ-HZHRSRAPSA-N 0 0 436.541 4.660 40 30 IJEBRN COc1ccc(OC)c(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000059514424 557827097 /nfs/dbraw/zinc/82/70/97/557827097.db2.gz UDOFPSLSVBBJGQ-PCLIKHOPSA-N 0 0 441.495 4.822 40 30 IJEBRN C=CCc1cc(OC)c(O[C@H](C)[C@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000031156142 560090665 /nfs/dbraw/zinc/09/06/65/560090665.db2.gz SITDJJDXDVFCAP-CMJOXMDJSA-N 0 0 430.497 4.521 40 30 biogenic,in-vitro IJEBRN CCc1ccc(-c2cc(C(F)(F)F)nc(N=NCc3ccn(CC(F)(F)F)n3)n2)cc1 ZINC000252503728 568783821 /nfs/dbraw/zinc/78/38/21/568783821.db2.gz VGHVOBOGLADVFI-NSKAYECMSA-N 0 0 442.367 4.930 40 30 IJEBRN Cc1nc(SCC(=O)c2cc3cc(Br)ccc3oc2=O)c(C#N)c(C)c1C ZINC000001439972 568794565 /nfs/dbraw/zinc/79/45/65/568794565.db2.gz FPEISQBUBQJZPU-UHFFFAOYSA-N 0 0 443.322 4.722 40 30 IJEBRN FC(F)(F)c1ccc(Nc2cc(C(F)(F)F)nc(NC3CC3)n2)c(C(F)(F)F)c1 ZINC000329013564 568809272 /nfs/dbraw/zinc/80/92/72/568809272.db2.gz MQPYMMGECJNSMU-UHFFFAOYSA-N 0 0 430.274 4.695 40 30 IJEBRN C[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3cccc(Br)c3)sc2C1 ZINC000017098770 569173518 /nfs/dbraw/zinc/17/35/18/569173518.db2.gz 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COc1c(Br)c2ccccc2cc1C(=O)NC(=S)Nc1ccccc1C#N ZINC000019631218 569324038 /nfs/dbraw/zinc/32/40/38/569324038.db2.gz DUULFNGLXFBHCY-UHFFFAOYSA-N 0 0 440.322 4.609 40 30 IJEBRN COc1ccc(OC)c(COc2ccc(-c3c(C#N)c(N)nc4c3CCCC4)cc2OC)c1 ZINC000408986626 569585142 /nfs/dbraw/zinc/58/51/42/569585142.db2.gz RPJABTCYIXBMIE-UHFFFAOYSA-N 0 0 445.519 4.686 40 30 IJEBRN CC(=O)c1cccc(NC(=O)N2CCCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)c1 ZINC000035313838 518432789 /nfs/dbraw/zinc/43/27/89/518432789.db2.gz XQDXMBWTEVPVIJ-UHFFFAOYSA-N 0 0 441.535 4.670 40 30 IJEBRN C/C(=N/N(C)C)[C@H](C[NH+]1CCCCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104296145 518449604 /nfs/dbraw/zinc/44/96/04/518449604.db2.gz HDETYUCEXZKION-SUKZKNGYSA-N 0 0 447.579 4.670 40 30 IJEBRN C=CCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(C)cc1 ZINC000013505956 518734994 /nfs/dbraw/zinc/73/49/94/518734994.db2.gz WDOPAVKYODQDOC-VWLOTQADSA-N 0 0 448.588 4.680 40 30 IJEBRN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000022256983 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C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1Cl ZINC000408571546 555915145 /nfs/dbraw/zinc/91/51/45/555915145.db2.gz OXODFJNLODSVID-IBGZPJMESA-N 0 0 430.917 4.904 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(CC)cc3)c2)SC1=S ZINC000408572420 555915930 /nfs/dbraw/zinc/91/59/30/555915930.db2.gz GYILIXVOAGSMNR-ZHZULCJRSA-N 0 0 438.574 4.654 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2cccc(Cl)c2)SC1=S ZINC000408578334 555919022 /nfs/dbraw/zinc/91/90/22/555919022.db2.gz XOMXBVWKRSFPMA-WQRHYEAKSA-N 0 0 444.965 4.745 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(Cl)cc2)SC1=S ZINC000408577448 555928338 /nfs/dbraw/zinc/92/83/38/555928338.db2.gz SOXWLCXAIRDYPI-PDGQHHTCSA-N 0 0 444.965 4.745 40 30 IJEBRN O=[N+]([O-])c1cccc(CO/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1 ZINC000408588367 555938887 /nfs/dbraw/zinc/93/88/87/555938887.db2.gz BKMDJIFJBRVEDO-CIAFOILYSA-N 0 0 438.352 4.754 40 30 IJEBRN C#CCOc1c(Br)cc(/C=N/OCc2ccccc2C#N)cc1Br ZINC000408591796 555952551 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Cc1ccc(C)c(N=C2NC(=O)/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)S2)c1 ZINC000408720623 556147782 /nfs/dbraw/zinc/14/77/82/556147782.db2.gz ALYDJEXWLICCGQ-SXGWCWSVSA-N 0 0 432.299 4.866 40 30 IJEBRN CCN(CC)c1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc1 ZINC000408752470 556236111 /nfs/dbraw/zinc/23/61/11/556236111.db2.gz ILEVYLWXISCUCX-WOJGMQOQSA-N 0 0 430.917 4.986 40 30 IJEBRN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccccc1F ZINC000030823042 556507109 /nfs/dbraw/zinc/50/71/09/556507109.db2.gz VHCLARNODXQKQK-SANMLTNESA-N 0 0 445.494 4.715 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224481801 556629570 /nfs/dbraw/zinc/62/95/70/556629570.db2.gz PJYZMYKPCWHQJA-UHFFFAOYSA-N 0 0 447.000 4.733 40 30 IJEBRN C=C(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 ZINC000224564254 556636393 /nfs/dbraw/zinc/63/63/93/556636393.db2.gz LJPSECFNFSSGHB-UHFFFAOYSA-N 0 0 440.496 4.834 40 30 IJEBRN C=CCN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224882664 556659934 /nfs/dbraw/zinc/65/99/34/556659934.db2.gz MLJBGOQAYJASQO-UHFFFAOYSA-N 0 0 430.751 4.801 40 30 IJEBRN C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225086936 556678329 /nfs/dbraw/zinc/67/83/29/556678329.db2.gz WKWFLMHYDROVNX-UHFFFAOYSA-N 0 0 434.823 4.957 40 30 IJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000170072075 556691497 /nfs/dbraw/zinc/69/14/97/556691497.db2.gz RNVDBPAFVSVQET-FQEVSTJZSA-N 0 0 431.891 4.873 40 30 IJEBRN C=C1CC[C@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OC1 ZINC000118912474 556696122 /nfs/dbraw/zinc/69/61/22/556696122.db2.gz ALTRINCJVPIQNK-NHIXJPGBSA-N 0 0 428.613 4.605 40 30 biogenic,in-vitro IJEBRN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)Oc1ccccc1 ZINC000013850498 556746377 /nfs/dbraw/zinc/74/63/77/556746377.db2.gz XXQMMAGTJUMJRM-HNNXBMFYSA-N 0 0 428.945 4.988 40 30 IJEBRN C#CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2cccc([N+](=O)[O-])c2)NC1=O ZINC000408813006 556860993 /nfs/dbraw/zinc/86/09/93/556860993.db2.gz DCDQUEBTUCWCRD-STZFKDTASA-N 0 0 429.457 4.652 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)SC1=S ZINC000408816600 556863584 /nfs/dbraw/zinc/86/35/84/556863584.db2.gz UERKILUMMOCXDG-UYRXBGFRSA-N 0 0 426.563 4.658 40 30 IJEBRN CC/N=C1\S/C(=C\c2cc(Br)c(O[C@@H](C)CC)c(OC)c2)C(=O)N1CC ZINC000408852236 556869759 /nfs/dbraw/zinc/86/97/59/556869759.db2.gz FBZNDXVLHIPWQR-HYAYPYNUSA-N 0 0 441.391 4.947 40 30 IJEBRN Cc1cc(/N=C\c2cc(Br)c(I)o2)cc([N+](=O)[O-])c1C ZINC000408853501 556871471 /nfs/dbraw/zinc/87/14/71/556871471.db2.gz OTYGEZRMWMDXON-SOFYXZRVSA-N 0 0 449.042 4.922 40 30 IJEBRN C=CCc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc(OC)c1O ZINC000408864433 556872991 /nfs/dbraw/zinc/87/29/91/556872991.db2.gz VRMPCXGQCCGNOF-ZDLGFXPLSA-N 0 0 430.913 4.683 40 30 IJEBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(C(F)(F)F)c3)o2)cc1 ZINC000408876575 556876605 /nfs/dbraw/zinc/87/66/05/556876605.db2.gz MLLVWVGZXHNIJT-RPPGKUMJSA-N 0 0 429.398 4.612 40 30 IJEBRN COc1cccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)c1 ZINC000408876293 556876637 /nfs/dbraw/zinc/87/66/37/556876637.db2.gz KPFXJWKDRIOQQF-BHGWPJFGSA-N 0 0 446.290 4.601 40 30 IJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC(=O)c4cccc(F)c4)c3)S2)cc1 ZINC000408883330 556877375 /nfs/dbraw/zinc/87/73/75/556877375.db2.gz VBUDIWUICZXUKA-BKUYFWCQSA-N 0 0 448.475 4.945 40 30 IJEBRN N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000408897544 556883046 /nfs/dbraw/zinc/88/30/46/556883046.db2.gz XTCNLVDRNYNOQE-WSDLNYQXSA-N 0 0 448.351 4.521 40 30 IJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(C)cc1 ZINC000408898471 556883346 /nfs/dbraw/zinc/88/33/46/556883346.db2.gz LRBJPNMHNUWXNB-YDZHTSKRSA-N 0 0 436.424 4.845 40 30 IJEBRN C#CCOc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1Br ZINC000408903242 556885825 /nfs/dbraw/zinc/88/58/25/556885825.db2.gz WFLUWCYOZSULBQ-SFQUDFHCSA-N 0 0 430.348 4.867 40 30 IJEBRN O=C1/C(=C\c2ccccc2N2CCOCC2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000408917011 556888724 /nfs/dbraw/zinc/88/87/24/556888724.db2.gz KSMQPLGTTZMIBA-OBUXZSPNSA-N 0 0 445.544 4.920 40 30 IJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)cc1 ZINC000408914402 556889551 /nfs/dbraw/zinc/88/95/51/556889551.db2.gz WPLFMGWZZIJPSE-KRYARFEHSA-N 0 0 438.549 4.869 40 30 IJEBRN COC(=O)c1ccc(N=C2S/C(=C\c3ccc(N4CCCCC4)cc3)C(=O)N2C)cc1 ZINC000408961737 556901148 /nfs/dbraw/zinc/90/11/48/556901148.db2.gz VBRPQDJFYFGEQG-SNSRFIGSSA-N 0 0 435.549 4.697 40 30 IJEBRN COc1cc(OC)c(OC)cc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O ZINC000408966720 556901819 /nfs/dbraw/zinc/90/18/19/556901819.db2.gz QCZVLNBNTYBPRO-LZYBPNLTSA-N 0 0 439.320 4.911 40 30 IJEBRN COc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OC)c1O ZINC000408982906 556908270 /nfs/dbraw/zinc/90/82/70/556908270.db2.gz JZWPTDLBMUJYDT-BRJLIKDPSA-N 0 0 440.521 4.623 40 30 IJEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(Cl)cc2)C1=O ZINC000409008209 556915124 /nfs/dbraw/zinc/91/51/24/556915124.db2.gz WMWWYXJXSXBHEV-ATVHPVEESA-N 0 0 427.909 4.510 40 30 IJEBRN C=CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1I ZINC000409010300 556917891 /nfs/dbraw/zinc/91/78/91/556917891.db2.gz BWBKQTWNBIVPAE-KBVGCWLLSA-N 0 0 443.306 4.691 40 30 IJEBRN C=CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC ZINC000409030505 556926980 /nfs/dbraw/zinc/92/69/80/556926980.db2.gz DPRRIFBDBVQQCJ-XYOKQWHBSA-N 0 0 438.352 4.762 40 30 IJEBRN CC(C)Oc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1Br ZINC000409031782 556927185 /nfs/dbraw/zinc/92/71/85/556927185.db2.gz BDNBBPOPGKRFOY-GEVRCRHISA-N 0 0 425.142 4.950 40 30 IJEBRN O=[N+]([O-])c1cccnc1N=NCc1cc(Br)ccc1OCc1cccc(F)c1 ZINC000409063939 556940584 /nfs/dbraw/zinc/94/05/84/556940584.db2.gz AUOVUISIVUBVEQ-FOKLQQMPSA-N 0 0 445.248 4.916 40 30 IJEBRN CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000409063941 556940662 /nfs/dbraw/zinc/94/06/62/556940662.db2.gz AVNRFCNDWLDXSA-HZHRSRAPSA-N 0 0 440.477 4.820 40 30 IJEBRN C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O ZINC000409068911 556942848 /nfs/dbraw/zinc/94/28/48/556942848.db2.gz UNGBDPFRWLNIJO-WOJGMQOQSA-N 0 0 446.887 4.719 40 30 IJEBRN CCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC1=Nc1ccccc1 ZINC000409127867 556966350 /nfs/dbraw/zinc/96/63/50/556966350.db2.gz QUBACDSLENATKD-QWKKMKHHSA-N 0 0 425.529 4.676 40 30 IJEBRN CC(C)c1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1 ZINC000409160222 556978124 /nfs/dbraw/zinc/97/81/24/556978124.db2.gz WINBSUKBPNCICT-JUMVDPBBSA-N 0 0 449.576 4.516 40 30 IJEBRN C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000409189556 556995809 /nfs/dbraw/zinc/99/58/09/556995809.db2.gz QJDBPXKACXIRAA-GIJQJNRQSA-N 0 0 447.318 4.832 40 30 IJEBRN CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccccc1C#N ZINC000020196497 556997378 /nfs/dbraw/zinc/99/73/78/556997378.db2.gz JXOMKWFNHGOHSW-STBIYBPSSA-N 0 0 445.519 4.677 40 30 IJEBRN CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCC(N)=O ZINC000409208612 556997706 /nfs/dbraw/zinc/99/77/06/556997706.db2.gz CVXASPTYBIDPKL-BYEGDDEQSA-N 0 0 439.581 4.784 40 30 IJEBRN CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)cc1OC ZINC000409211744 557006449 /nfs/dbraw/zinc/00/64/49/557006449.db2.gz JZVQESVFGRNGNP-MUKZLEBASA-N 0 0 441.391 4.946 40 30 IJEBRN COC(=O)c1cccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)c1 ZINC000409213839 557008403 /nfs/dbraw/zinc/00/84/03/557008403.db2.gz UAGIYCNFDHFCRJ-XHFTXJRRSA-N 0 0 439.581 4.970 40 30 IJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)cc1 ZINC000409214777 557009470 /nfs/dbraw/zinc/00/94/70/557009470.db2.gz YSYWDCZJKDXRTL-JCMHNJIXSA-N 0 0 444.560 4.943 40 30 IJEBRN CCOc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409216955 557011869 /nfs/dbraw/zinc/01/18/69/557011869.db2.gz MPZATEUZNGKWDD-QRVIBDJDSA-N 0 0 437.481 4.501 40 30 IJEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(CC)cc3)C(C)=C2C(=O)OC)cc1OC ZINC000409261247 557040812 /nfs/dbraw/zinc/04/08/12/557040812.db2.gz BITHNASYWYYSGL-QNGOZBTKSA-N 0 0 433.504 4.700 40 30 IJEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O ZINC000409293371 557050312 /nfs/dbraw/zinc/05/03/12/557050312.db2.gz YACOEOWCLXJIDZ-UHFFFAOYSA-N 0 0 434.721 4.698 40 30 IJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)cc1 ZINC000409287146 557050961 /nfs/dbraw/zinc/05/09/61/557050961.db2.gz YUOZLSVEZNEPDL-UHFFFAOYSA-N 0 0 428.330 4.775 40 30 IJEBRN O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(O)c(Br)c1 ZINC000409295924 557053098 /nfs/dbraw/zinc/05/30/98/557053098.db2.gz GLNGHITXQYCIFV-UHFFFAOYSA-N 0 0 426.314 4.795 40 30 IJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccc(OC)cc1 ZINC000409302223 557055598 /nfs/dbraw/zinc/05/55/98/557055598.db2.gz IDRYPDIFYGPMNW-ORDQAQOESA-N 0 0 426.314 4.667 40 30 IJEBRN C=CCc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC ZINC000409333233 557066178 /nfs/dbraw/zinc/06/61/78/557066178.db2.gz RKLXQYYAGZADIC-WOJGMQOQSA-N 0 0 442.518 4.746 40 30 IJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)cc1 ZINC000409324906 557066966 /nfs/dbraw/zinc/06/69/66/557066966.db2.gz WHOQNONRKDNLBM-UHFFFAOYSA-N 0 0 428.330 4.781 40 30 IJEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc2ccccc2o1 ZINC000409344731 557071769 /nfs/dbraw/zinc/07/17/69/557071769.db2.gz GSMDKDCKTURIFY-UHFFFAOYSA-N 0 0 435.465 4.516 40 30 IJEBRN C=CCc1cc(C=NN2C(=O)CSC2=S)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000409346856 557075289 /nfs/dbraw/zinc/07/52/89/557075289.db2.gz LQZSHRJSXUWXRC-FOKLQQMPSA-N 0 0 446.981 4.850 40 30 IJEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C ZINC000409349978 557077855 /nfs/dbraw/zinc/07/78/55/557077855.db2.gz WTFMZXQKVUJICE-UHFFFAOYSA-N 0 0 436.581 4.720 40 30 IJEBRN CCOCCN1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)SC1=Nc1ccccc1 ZINC000409382116 557091139 /nfs/dbraw/zinc/09/11/39/557091139.db2.gz YEIXECQJSRWEAB-DMEHKQLVSA-N 0 0 430.533 4.805 40 30 IJEBRN C=CCN1c2ccccc2/C(=N\c2sc3c(c2C(=O)Nc2cccnc2)CCCC3)C1=O ZINC000409387537 557099473 /nfs/dbraw/zinc/09/94/73/557099473.db2.gz IXWUKBYJINNQMF-XAYXJRQQSA-N 0 0 442.544 4.928 40 30 IJEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC ZINC000106781947 557161825 /nfs/dbraw/zinc/16/18/25/557161825.db2.gz DRUKEZVSEVGWKX-QNGOZBTKSA-N 0 0 425.506 4.684 40 30 IJEBRN C=CCN(c1ccc(C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)cc1)S(C)(=O)=O ZINC000223300075 557217837 /nfs/dbraw/zinc/21/78/37/557217837.db2.gz MTVXABIVVVMZQC-SFHVURJKSA-N 0 0 444.597 4.570 40 30 IJEBRN C=CCc1cc(/C=C2\S/C(=N/c3ccccc3)N(CCOC)C2=O)cc(OCC)c1O ZINC000100276402 557256190 /nfs/dbraw/zinc/25/61/90/557256190.db2.gz AEGVHIMLSMGTFD-KCBWDOQGSA-N 0 0 438.549 4.770 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000260561593 557264680 /nfs/dbraw/zinc/26/46/80/557264680.db2.gz KXLLYLYHZXMBLQ-SFHVURJKSA-N 0 0 447.000 4.589 40 30 IJEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 ZINC000223562535 557311158 /nfs/dbraw/zinc/31/11/58/557311158.db2.gz MVMDCQDBORNOFF-HHHXNRCGSA-N 0 0 442.559 4.700 40 30 IJEBRN COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(NC(=O)Cc3ccccc3)C2=O)cc1 ZINC000104300096 557324647 /nfs/dbraw/zinc/32/46/47/557324647.db2.gz SVJPULAUVKWIBG-SFFUPWIKSA-N 0 0 443.528 4.573 40 30 IJEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000014091869 557419121 /nfs/dbraw/zinc/41/91/21/557419121.db2.gz FKIATENONQXYQF-UHFFFAOYSA-N 0 0 446.935 4.587 40 30 IJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccco3)c2c1 ZINC000015920426 557466931 /nfs/dbraw/zinc/46/69/31/557466931.db2.gz UCCSSJQNHDMYMI-HSZRJFAPSA-N 0 0 442.471 4.591 40 30 IJEBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000026456505 557475341 /nfs/dbraw/zinc/47/53/41/557475341.db2.gz NBUVFHQHSGCTBW-GYCJOSAFSA-N 0 0 443.478 4.814 40 30 IJEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3nc4ccccc4n3[C@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000017094793 557485067 /nfs/dbraw/zinc/48/50/67/557485067.db2.gz VOXYSOHGEHNWSM-NPMXOYFQSA-N 0 0 426.432 4.953 40 30 IJEBRN COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCc1ccccc1 ZINC000003232083 557523776 /nfs/dbraw/zinc/52/37/76/557523776.db2.gz JYEJKRCNEMYMEF-MZJWZYIUSA-N 0 0 445.544 4.807 40 30 IJEBRN FC(F)(F)c1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1 ZINC000030293649 557772048 /nfs/dbraw/zinc/77/20/48/557772048.db2.gz IPLGNCVMOWXZPW-AFUMVMLFSA-N 0 0 427.434 4.680 40 30 IJEBRN COc1ccc(CC(=O)Nc2sc(C(=O)Nc3cccc(C)c3C)c(C)c2C#N)cc1 ZINC000000871261 557841006 /nfs/dbraw/zinc/84/10/06/557841006.db2.gz HNHAARFYRBXOGL-UHFFFAOYSA-N 0 0 433.533 4.987 40 30 IJEBRN C=CCc1cc(OC)c(O[C@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000031156147 563083121 /nfs/dbraw/zinc/08/31/21/563083121.db2.gz SITDJJDXDVFCAP-IQMFZBJNSA-N 0 0 430.497 4.521 40 30 biogenic,in-vitro IJEBRN COc1ccccc1NC(=O)CSc1nc2c(cc1C#N)C[C@@H](c1ccccc1)CC2 ZINC000261527090 568735416 /nfs/dbraw/zinc/73/54/16/568735416.db2.gz ZBAXJMBSWXXPJT-SFHVURJKSA-N 0 0 429.545 4.965 40 30 IJEBRN C=CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(O)cc1Cl)Nc1ccccc1-2 ZINC000015015757 568827890 /nfs/dbraw/zinc/82/78/90/568827890.db2.gz NTBHGBZYOMXTIR-SFHVURJKSA-N 0 0 428.901 4.687 40 30 IJEBRN C#CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1Cl ZINC000016216657 568829501 /nfs/dbraw/zinc/82/95/01/568829501.db2.gz VMQGOVQCBIFVAR-UNOMPAQXSA-N 0 0 429.950 4.762 40 30 IJEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C1=O ZINC000032115616 568866047 /nfs/dbraw/zinc/86/60/47/568866047.db2.gz AHROUEZYDNMLNQ-WOJGMQOQSA-N 0 0 431.872 4.736 40 30 IJEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cccc3ccccc32)c([N+](=O)[O-])c1 ZINC000096398886 568899043 /nfs/dbraw/zinc/89/90/43/568899043.db2.gz BMWJXYAWUYNPCY-KQWNVCNZSA-N 0 0 440.525 4.615 40 30 IJEBRN N#Cc1ccccc1COc1ccccc1C(=S)N1CCN(Cc2ccccc2)CC1 ZINC000033734408 569246301 /nfs/dbraw/zinc/24/63/01/569246301.db2.gz UOQWEMIJNGUGGQ-UHFFFAOYSA-N 0 0 427.573 4.631 40 30 IJEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000035335044 569248503 /nfs/dbraw/zinc/24/85/03/569248503.db2.gz AKVDLIUXSAZXDQ-UHFFFAOYSA-N 0 0 426.517 4.530 40 30 IJEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O ZINC000409165353 569286934 /nfs/dbraw/zinc/28/69/34/569286934.db2.gz WXOWUPXVOPKXMP-RGVLZGJSSA-N 0 0 431.429 4.963 40 30 IJEBRN CCOc1cc(Cl)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC ZINC000409174925 569287080 /nfs/dbraw/zinc/28/70/80/569287080.db2.gz VTTNYVWDJUTHKS-DJKKODMXSA-N 0 0 428.897 4.855 40 30 IJEBRN N#Cc1ccccc1NC(=O)CSc1nnc(C(c2ccccc2)c2ccccc2)o1 ZINC000009199979 569294248 /nfs/dbraw/zinc/29/42/48/569294248.db2.gz MKZRLNJQTTXGCN-UHFFFAOYSA-N 0 0 426.501 4.852 40 30 IJEBRN CC[C@H](C)Nc1nc(Nc2ccccc2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328972660 569321207 /nfs/dbraw/zinc/32/12/07/569321207.db2.gz DXDLREQMNODBIX-AWEZNQCLSA-N 0 0 427.430 4.712 40 30 IJEBRN N#Cc1c(=O)[n-]c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc1-c1ccccc1 ZINC000019646212 569325049 /nfs/dbraw/zinc/32/50/49/569325049.db2.gz SZZJHBFKTZAPCM-UHFFFAOYSA-N 0 0 447.542 4.632 40 30 IJEBRN N#Cc1c(N)n(Cc2ccc(Br)cc2)nc1OCc1cccc2ccccc21 ZINC000225843884 569409245 /nfs/dbraw/zinc/40/92/45/569409245.db2.gz UAFFJGKQWKFHGG-UHFFFAOYSA-N 0 0 433.309 4.880 40 30 IJEBRN Cc1ccc(-c2csc(N=NCc3ccccc3OS(=O)(=O)c3ccccc3)n2)cc1 ZINC000059387360 569584104 /nfs/dbraw/zinc/58/41/04/569584104.db2.gz VIQPBHKACIYBMB-BUVRLJJBSA-N 0 0 449.557 5.332 40 30 IJEBRN COc1[nH]c(CC=C(C)C/C=C/C(C)=C/[C@@H](C)[C@@H](O)[C@]2(C)O[C@H]2C)c(C)c(=O)c1OC ZINC000085556001 291392238 /nfs/dbraw/zinc/39/22/38/291392238.db2.gz CEBWOMXCEYSUQN-NZFRVVBFSA-N 0 0 431.573 4.669 40 30 biogenic,in-vitro IJEBRN C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224835529 518811341 /nfs/dbraw/zinc/81/13/41/518811341.db2.gz UUDCZXQPZFXTOT-UHFFFAOYSA-N 0 0 433.835 4.511 40 30 IJEBRN C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(C)c2C)=N1 ZINC000057401665 518857040 /nfs/dbraw/zinc/85/70/40/518857040.db2.gz XGBVDCXZKDRHPZ-UHFFFAOYSA-N 0 0 442.972 4.879 40 30 IJEBRN C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 ZINC000019015723 518921076 /nfs/dbraw/zinc/92/10/76/518921076.db2.gz MOFLOQUNBXYFSZ-UFHPHHKVSA-N 0 0 443.591 4.558 40 30 IJEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cccnc2)C1 ZINC000019015803 518930871 /nfs/dbraw/zinc/93/08/71/518930871.db2.gz GZGBSHGBXYZODE-NDEPHWFRSA-N 0 0 439.559 4.516 40 30 IJEBRN C=CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(OC)c(Br)c3)oc21 ZINC000226237014 518977783 /nfs/dbraw/zinc/97/77/83/518977783.db2.gz SBCGXRZJLWLMIY-UHFFFAOYSA-N 0 0 433.214 4.517 40 30 IJEBRN C=CCc1cc(C(=O)N2CCCC[C@H]2c2nc(C)ncc2-c2ccncc2)ccc1OC ZINC000072390667 519128184 /nfs/dbraw/zinc/12/81/84/519128184.db2.gz JEVJMHXNPQPWIW-QHCPKHFHSA-N 0 0 428.536 4.952 40 30 IJEBRN C=CCc1cc(OC)c(O[C@@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000031156156 519133070 /nfs/dbraw/zinc/13/30/70/519133070.db2.gz SITDJJDXDVFCAP-NPMXOYFQSA-N 0 0 430.497 4.521 40 30 biogenic,in-vitro IJEBRN C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2cccc(C(F)(F)F)c2)c1=O ZINC000028537697 519241586 /nfs/dbraw/zinc/24/15/86/519241586.db2.gz IGXZMHAEAMFRLA-UHFFFAOYSA-N 0 0 448.470 4.888 40 30 IJEBRN CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCCCC3)nc(N)c1[C@@H]2c1cccc(Cl)c1 ZINC000020635538 520265940 /nfs/dbraw/zinc/26/59/40/520265940.db2.gz FUWAQMQOERQVGV-GOSISDBHSA-N 0 0 437.975 4.903 40 30 IJEBRN CCOc1cccc([C@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000020635544 521426436 /nfs/dbraw/zinc/42/64/36/521426436.db2.gz CLPVATVQAHPFSP-HXUWFJFHSA-N 0 0 447.583 4.648 40 30 IJEBRN CCc1ccccc1N1C(=O)C[C@H](c2ccc(OC)c(OC)c2OC)C2=C1CCCC2=O ZINC000013567908 521853727 /nfs/dbraw/zinc/85/37/27/521853727.db2.gz QIUWVWAHWXPNMO-GOSISDBHSA-N 0 0 435.520 4.802 40 30 IJEBRN CNC(=S)N/N=C(\C)CCCCCCCCCCCC/C(C)=N\NC(=S)NC ZINC000004918082 521929370 /nfs/dbraw/zinc/92/93/70/521929370.db2.gz CNOQEBHOYFFNSW-QFFDILLMSA-N 0 0 428.716 4.607 40 30 IJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1Br ZINC000006177274 523944067 /nfs/dbraw/zinc/94/40/67/523944067.db2.gz COGCFMUGYKGCBL-ZQBYOIRZSA-N 0 0 441.325 4.680 40 30 IJEBRN CCc1ccc(N2C(=O)C[C@H](c3cc(OC)c(OC)cc3OC)C3=C2CCCC3=O)cc1 ZINC000013567914 523962907 /nfs/dbraw/zinc/96/29/07/523962907.db2.gz NGUFIWKNUFBNPA-LJQANCHMSA-N 0 0 435.520 4.802 40 30 IJEBRN CCc1ccc(N2C(=O)C[C@@H](c3cc(OC)c(OC)cc3OC)C3=C2CCCC3=O)cc1 ZINC000013567913 523963389 /nfs/dbraw/zinc/96/33/89/523963389.db2.gz NGUFIWKNUFBNPA-IBGZPJMESA-N 0 0 435.520 4.802 40 30 IJEBRN COc1ccc(CN/N=C/c2cc(C)n(-c3cccc(Br)c3)c2C)cc1OC ZINC000020196207 524017315 /nfs/dbraw/zinc/01/73/15/524017315.db2.gz ZKCCOJGVVXJBIF-AFUMVMLFSA-N 0 0 442.357 4.998 40 30 IJEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccccc2)nc1 ZINC000013059406 525023245 /nfs/dbraw/zinc/02/32/45/525023245.db2.gz OWEBWRLMVDXFLG-KBMIEXCESA-N 0 0 439.515 4.983 40 30 IJEBRN C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000012878217 525350729 /nfs/dbraw/zinc/35/07/29/525350729.db2.gz VUKILELVYWEYTE-ZXFFXFQRSA-N 0 0 440.584 4.592 40 30 IJEBRN Cc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000013567178 525982621 /nfs/dbraw/zinc/98/26/21/525982621.db2.gz FYYXFKFEDFJADM-CLOONOSVSA-N 0 0 439.515 4.983 40 30 IJEBRN O=S(=O)(Oc1ccc2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000001558512 527262521 /nfs/dbraw/zinc/26/25/21/527262521.db2.gz KMMOTZOITJADNG-UHFFFAOYSA-N 0 0 426.256 4.974 40 30 IJEBRN COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3C)NC2=O)cc(Br)c1O ZINC000034846630 555510101 /nfs/dbraw/zinc/51/01/01/555510101.db2.gz JJMPCVDPOOOQAK-SXGWCWSVSA-N 0 0 433.327 4.672 40 30 IJEBRN COc1ccc(OC)c(NC(=O)CCCC(=O)[C@H](C#N)c2c(Cl)cccc2Cl)c1 ZINC000001613964 555706075 /nfs/dbraw/zinc/70/60/75/555706075.db2.gz NUJRWHRYJITYOR-AWEZNQCLSA-N 0 0 435.307 4.996 40 30 IJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccccc4)c3)S2)cc1 ZINC000408527278 555717181 /nfs/dbraw/zinc/71/71/81/555717181.db2.gz BQYNIJCPWMNTSB-JCMHNJIXSA-N 0 0 443.528 4.904 40 30 IJEBRN Ic1ccccc1/C=N\c1ccccc1I ZINC000408553154 555881710 /nfs/dbraw/zinc/88/17/10/555881710.db2.gz YATZPYFOXAMWNV-SXGWCWSVSA-N 0 0 433.030 4.646 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)c(C)c2)SC1=S ZINC000408575903 555926647 /nfs/dbraw/zinc/92/66/47/555926647.db2.gz OVFNNCGKSNWLID-MOSHPQCFSA-N 0 0 438.574 4.708 40 30 IJEBRN C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000408630445 556001393 /nfs/dbraw/zinc/00/13/93/556001393.db2.gz USPVUINATIPUSL-UHFFFAOYSA-N 0 0 436.533 4.921 40 30 IJEBRN Cn1c2ccccc2[nH]c1=NN=Cc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 ZINC000408657062 556037477 /nfs/dbraw/zinc/03/74/77/556037477.db2.gz MVQVTRLTOBBSAS-SRZZPIQSSA-N 0 0 440.257 4.950 40 30 IJEBRN COc1c(OC(C)=O)ccc(/C=N/c2ccc3c(c2)C(=O)Nc2ccccc2O3)c1[N+](=O)[O-] ZINC000408721693 556147535 /nfs/dbraw/zinc/14/75/35/556147535.db2.gz XDTFQVNZWLYBMS-WYMPLXKRSA-N 0 0 447.403 4.637 40 30 IJEBRN O=C(Oc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000408724226 556151494 /nfs/dbraw/zinc/15/14/94/556151494.db2.gz IGSZWPXGJTWAPC-XSFVSMFZSA-N 0 0 445.456 4.706 40 30 IJEBRN O=C1[C@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N1c1ccccc1 ZINC000008828112 556224595 /nfs/dbraw/zinc/22/45/95/556224595.db2.gz LEOBYIULMSNOHQ-JLUOLNIDSA-N 0 0 448.978 4.968 40 30 IJEBRN CN1C(=O)/C(=C/c2ccc(I)o2)S/C1=N\c1ccc(Cl)cc1 ZINC000015016510 556485789 /nfs/dbraw/zinc/48/57/89/556485789.db2.gz MFBSVHUXXWNKLP-RMRISONRSA-N 0 0 444.681 4.771 40 30 IJEBRN Cc1ccc(Sc2ccc(/C=N/n3c(C)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1 ZINC000032124677 556533668 /nfs/dbraw/zinc/53/36/68/556533668.db2.gz OTWIMIVPHHMDBK-ZVHZXABRSA-N 0 0 430.489 4.955 40 30 IJEBRN Cc1cc(OCC(=O)ONC(=N)Cc2ccc(Cl)cc2Cl)ccc1Br ZINC000016282251 556596776 /nfs/dbraw/zinc/59/67/76/556596776.db2.gz CQBNNLBMLIEXSB-UHFFFAOYSA-N 0 0 446.128 4.501 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)NC(C(C)C)C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224478248 556628647 /nfs/dbraw/zinc/62/86/47/556628647.db2.gz QRUGAYAWHHFIMR-UHFFFAOYSA-N 0 0 442.625 4.782 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)N[C@@H](C)c2ccccc2C)cc1)S(=O)(=O)c1ccccc1 ZINC000224474602 556628655 /nfs/dbraw/zinc/62/86/55/556628655.db2.gz QMRFRESGFPLCJY-NRFANRHFSA-N 0 0 448.588 4.863 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224469327 556628931 /nfs/dbraw/zinc/62/89/31/556628931.db2.gz LHTVADOBFQYQOC-UHFFFAOYSA-N 0 0 434.561 4.933 40 30 IJEBRN C=CCN(c1ccc(C(=O)NCc2cccc(Cl)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224508963 556630747 /nfs/dbraw/zinc/63/07/47/556630747.db2.gz NSVGUVUXRPQEKS-UHFFFAOYSA-N 0 0 440.952 4.651 40 30 IJEBRN C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224942309 556668079 /nfs/dbraw/zinc/66/80/79/556668079.db2.gz DWWBWDUKUBLKGA-UHFFFAOYSA-N 0 0 434.728 4.815 40 30 IJEBRN COc1cccc(CN=Nc2nnc(N=NCc3cccc(OC)c3)c3ccccc32)c1 ZINC000017418127 556677107 /nfs/dbraw/zinc/67/71/07/556677107.db2.gz GVQNNORKOGKFBX-RYQLWAFASA-N 0 0 426.480 4.539 40 30 IJEBRN C=CCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1 ZINC000225176692 556681530 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40 30 IJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cc2cccc(OC)c2o1 ZINC000108100411 569252412 /nfs/dbraw/zinc/25/24/12/569252412.db2.gz WZGJXVMKUKKFED-UHFFFAOYSA-N 0 0 434.521 4.925 40 30 IJEBRN COCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O ZINC000409134765 569286957 /nfs/dbraw/zinc/28/69/57/569286957.db2.gz PQZCIULRVUPMLU-LPYMAVHISA-N 0 0 431.517 4.552 40 30 IJEBRN CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC ZINC000409172253 569287025 /nfs/dbraw/zinc/28/70/25/569287025.db2.gz FJRIDVVHXHFAFV-VCHYOVAHSA-N 0 0 428.897 4.855 40 30 IJEBRN CCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccccc1[N+](=O)[O-] ZINC000009403125 569295952 /nfs/dbraw/zinc/29/59/52/569295952.db2.gz BCERJDLOMQCYHU-OLRQPGBRSA-N 0 0 446.916 4.619 40 30 IJEBRN COc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NC(=S)Nc4cccc(C#N)c4)C3)c2C)cc1 ZINC000008623911 291391364 /nfs/dbraw/zinc/39/13/64/291391364.db2.gz JGRCYGHINWIYOL-TZIWHRDSSA-N 0 0 443.576 4.768 40 30 biogenic,in-vitro IJEBRN C#CCOc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc1OC ZINC000013995339 518329751 /nfs/dbraw/zinc/32/97/51/518329751.db2.gz RJGDGDDDFRFOAS-SBUREZEXSA-N 0 0 447.560 4.673 40 30 IJEBRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000012496799 518656764 /nfs/dbraw/zinc/65/67/64/518656764.db2.gz WFZKUWGUJVKMHC-UKBUZQLGSA-N 0 0 432.645 4.676 40 30 endogenous,in-man IJEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1nc2ccccc2s1 ZINC000100628287 518842137 /nfs/dbraw/zinc/84/21/37/518842137.db2.gz HGONMDRPFMBTBY-SZTNPAGBSA-N 0 0 440.525 4.582 40 30 IJEBRN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2cccc(Cl)c2)cc1 ZINC000002085865 519026479 /nfs/dbraw/zinc/02/64/79/519026479.db2.gz UICNCGHWMNEZBP-JOCHJYFZSA-N 0 0 433.895 4.816 40 30 IJEBRN C=CCc1ccc(OCCOc2cccc(/C=C3\SC(=S)N(C)C3=O)c2)c(OC)c1 ZINC000041077634 519139877 /nfs/dbraw/zinc/13/98/77/519139877.db2.gz KNZJNEOYBIWPCV-QNGOZBTKSA-N 0 0 441.574 4.713 40 30 IJEBRN CCCCCCCN1c2ccccc2/C(=N\NCC(=O)Oc2ccc(Cl)cc2)C1=O ZINC000095666241 520051764 /nfs/dbraw/zinc/05/17/64/520051764.db2.gz ZJYFDSIRTZJQDX-XTCLZLMSSA-N 0 0 427.932 4.556 40 30 IJEBRN CCOc1cc(/C=N\O)cc(I)c1OCc1ccccc1Cl ZINC000016688704 520646324 /nfs/dbraw/zinc/64/63/24/520646324.db2.gz CJBADFXOVRIVCJ-OCKHKDLRSA-N 0 0 431.657 4.730 40 30 IJEBRN CCOc1ccc2nc(NCCNC(=S)Nc3ccc(Cl)cc3)c(C#N)cc2c1 ZINC000035311782 521306075 /nfs/dbraw/zinc/30/60/75/521306075.db2.gz RIHYGQWMUSTDST-UHFFFAOYSA-N 0 0 425.945 4.557 40 30 IJEBRN CNC(=S)N/N=C(/C)CCCCCCCCCCCC/C(C)=N\NC(=S)NC ZINC000017376479 521928490 /nfs/dbraw/zinc/92/84/90/521928490.db2.gz CNOQEBHOYFFNSW-BOYKQRMESA-N 0 0 428.716 4.607 40 30 IJEBRN COc1cc(C(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)cc(OC)c1OC ZINC000019549572 522101188 /nfs/dbraw/zinc/10/11/88/522101188.db2.gz GRKVBEPDNTZHDM-UHFFFAOYSA-N 0 0 444.531 4.745 40 30 IJEBRN COc1cc(OC)c([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)cc1OC ZINC000013567920 522833745 /nfs/dbraw/zinc/83/37/45/522833745.db2.gz KRXLYFDKZVDLLJ-LJQANCHMSA-N 0 0 435.520 4.857 40 30 IJEBRN COc1ccc(CN=Nc2cc(C)nc(-c3ccc(Br)cc3)n2)cc1OC ZINC000013563080 523443114 /nfs/dbraw/zinc/44/31/14/523443114.db2.gz YHKASFWVYMMQPM-WSDLNYQXSA-N 0 0 427.302 4.678 40 30 IJEBRN COc1ccc(/C=N/c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)cc1Br ZINC000001001135 523451797 /nfs/dbraw/zinc/45/17/97/523451797.db2.gz MQOAJVMLJYHFIH-SRZZPIQSSA-N 0 0 429.274 4.919 40 30 IJEBRN COc1ccccc1NC(=S)N1CCCN(c2nc3c(C)c(C)ccc3cc2C#N)CC1 ZINC000035291406 524631539 /nfs/dbraw/zinc/63/15/39/524631539.db2.gz PFFPWGWMCHMRPO-UHFFFAOYSA-N 0 0 445.592 4.641 40 30 IJEBRN COc1ccc(NC(=S)N2CCCN(c3nc4c(C)c(C)ccc4cc3C#N)CC2)cc1 ZINC000035291410 524666077 /nfs/dbraw/zinc/66/60/77/524666077.db2.gz ARKGRHQSDJHBTR-UHFFFAOYSA-N 0 0 445.592 4.641 40 30 IJEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccccc2)nc1 ZINC000013059471 525023005 /nfs/dbraw/zinc/02/30/05/525023005.db2.gz OWEBWRLMVDXFLG-CLOONOSVSA-N 0 0 439.515 4.983 40 30 IJEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC1(O)C(=O)c2ccccc2C1=O ZINC000118928841 525353171 /nfs/dbraw/zinc/35/31/71/525353171.db2.gz NDGAEZMCRKSCSO-JRZBRKEGSA-N 0 0 448.559 4.671 40 30 IJEBRN Cc1c(/N=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)c(=O)n(-c2ccccc2)n1C ZINC000016249099 525520972 /nfs/dbraw/zinc/52/09/72/525520972.db2.gz QRZRPPBQXMUZKR-ZVHZXABRSA-N 0 0 429.505 4.856 40 30 IJEBRN COc1ccc2nc(NCCCNC(=O)Nc3ccccc3C(F)(F)F)c(C#N)cc2c1 ZINC000035312364 525676827 /nfs/dbraw/zinc/67/68/27/525676827.db2.gz WNDPACCZKMPULU-UHFFFAOYSA-N 0 0 443.429 4.758 40 30 IJEBRN Cc1c(C)n(Cc2ccccc2)c2ncn3nc(CO/N=C\c4ccccc4Cl)nc3c12 ZINC000059720569 525686113 /nfs/dbraw/zinc/68/61/13/525686113.db2.gz ALKYLTWKUFKMKJ-PPDIBHTLSA-N 0 0 444.926 4.948 40 30 IJEBRN Cc1ccc(/C=N/n2c(-c3ccc(Br)cc3)cs/c2=N\C[C@@H]2CCCO2)o1 ZINC000013112194 525966146 /nfs/dbraw/zinc/96/61/46/525966146.db2.gz TUIYRTGTKHIZNR-FGBPCRROSA-N 0 0 446.370 4.842 40 30 IJEBRN CSc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 ZINC000013567232 526075130 /nfs/dbraw/zinc/07/51/30/526075130.db2.gz QFUJXTXKXMSJCR-FATZIPQQSA-N 0 0 433.577 4.965 40 30 IJEBRN Cc1ccc2cc(C#N)c(NCCCNC(=O)c3ccc(Br)cc3)nc2c1C ZINC000035311748 526225656 /nfs/dbraw/zinc/22/56/56/526225656.db2.gz DPUYLLJPMBICCW-UHFFFAOYSA-N 0 0 437.341 4.718 40 30 IJEBRN Cc1cccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)c1 ZINC000408531760 555735097 /nfs/dbraw/zinc/73/50/97/555735097.db2.gz QQQXMLVZKKMFRY-JCMHNJIXSA-N 0 0 443.528 4.904 40 30 IJEBRN CCN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccccc1 ZINC000408550342 555862871 /nfs/dbraw/zinc/86/28/71/555862871.db2.gz GDYCMXGUQNDSGT-SGOMUCOWSA-N 0 0 434.302 4.915 40 30 IJEBRN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000408575915 555926619 /nfs/dbraw/zinc/92/66/19/555926619.db2.gz OTVGHPBBBVLRCM-UHFFFAOYSA-N 0 0 441.483 4.874 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)SC1=S ZINC000408576567 555926934 /nfs/dbraw/zinc/92/69/34/555926934.db2.gz PWQPYBANFKBSHQ-PDGQHHTCSA-N 0 0 444.965 4.745 40 30 IJEBRN CC(C)COc1ccccc1C=NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000408598781 555958091 /nfs/dbraw/zinc/95/80/91/555958091.db2.gz BCABEPOFIAZEHQ-YZSQISJMSA-N 0 0 445.571 4.508 40 30 IJEBRN COc1cc2c(cc1OC)C(C#N)N(C(=O)c1ccccc1)C=C2OC(=O)c1ccccc1 ZINC000005884559 556068438 /nfs/dbraw/zinc/06/84/38/556068438.db2.gz PNLQYXMGIZJFMN-NRFANRHFSA-N 0 0 440.455 4.580 40 30 IJEBRN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 ZINC000408695684 556098054 /nfs/dbraw/zinc/09/80/54/556098054.db2.gz XKSUAAUGMRNMNJ-UHFFFAOYSA-N 0 0 436.533 4.921 40 30 IJEBRN CCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1C ZINC000408707401 556113788 /nfs/dbraw/zinc/11/37/88/556113788.db2.gz AGXQUABWMYDYDL-UHFFFAOYSA-N 0 0 437.584 4.730 40 30 IJEBRN O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1ccccc1I ZINC000408719613 556143641 /nfs/dbraw/zinc/14/36/41/556143641.db2.gz ZNDHRXBCVDXNKW-NTEUORMPSA-N 0 0 440.693 4.836 40 30 IJEBRN O=[N+]([O-])c1ccc(-c2ccc(C=NN=c3[nH]c4ccccc4[nH]3)o2)c(Br)c1 ZINC000408726504 556156354 /nfs/dbraw/zinc/15/63/54/556156354.db2.gz TYTRMOWAKAPPBO-JMIUGGIZSA-N 0 0 426.230 4.940 40 30 IJEBRN O=C1[C@H]2[C@H](C(=O)N1c1cccc3ccccc31)C1(/C=N/O)c3ccccc3C2c2ccccc21 ZINC000408729520 556161268 /nfs/dbraw/zinc/16/12/68/556161268.db2.gz CAMWPNGEOZQZLD-BDVFUMGDSA-N 0 0 444.490 4.851 40 30 IJEBRN O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccccc1Cl ZINC000408749235 556230957 /nfs/dbraw/zinc/23/09/57/556230957.db2.gz LWUHHAYNYQWSFC-RIYZIHGNSA-N 0 0 440.693 4.836 40 30 IJEBRN O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1cccc(Cl)c1 ZINC000408752540 556236507 /nfs/dbraw/zinc/23/65/07/556236507.db2.gz JOBOVHKAFCNPOA-NTEUORMPSA-N 0 0 440.693 4.836 40 30 IJEBRN CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C ZINC000256430372 556338768 /nfs/dbraw/zinc/33/87/68/556338768.db2.gz HKDLNTKNLJPAIY-DEDGPGFPSA-N 0 0 433.592 4.972 40 30 in-vitro IJEBRN CC(=O)N1c2ccccc2/C(=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)C1=O ZINC000011565591 556341852 /nfs/dbraw/zinc/34/18/52/556341852.db2.gz BWUDSRVDJYCMIF-LWTODMHQSA-N 0 0 439.496 4.759 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)Nc2ccccc2F)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224478333 556628937 /nfs/dbraw/zinc/62/89/37/556628937.db2.gz LINSRDCFWUKQAM-UHFFFAOYSA-N 0 0 438.524 4.763 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224481682 556629587 /nfs/dbraw/zinc/62/95/87/556629587.db2.gz NTHNIKOIDGVUAV-UHFFFAOYSA-N 0 0 440.952 4.969 40 30 IJEBRN Cc1ccc(N2C(=O)C(=NNc3ccccc3Cl)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000016978608 556652007 /nfs/dbraw/zinc/65/20/07/556652007.db2.gz CHRMKTKARWAPPM-LHLOQNFPSA-N 0 0 448.935 4.781 40 30 IJEBRN COc1ccc(/N=C\c2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2C)cc1 ZINC000017212510 556673410 /nfs/dbraw/zinc/67/34/10/556673410.db2.gz NDYFCBAEYCYIET-ITYLOYPMSA-N 0 0 433.533 4.863 40 30 IJEBRN C#CCOC(=O)c1cc2nc(-c3cccc(Br)c3)[nH]c2c(Br)c1 ZINC000226344291 556684457 /nfs/dbraw/zinc/68/44/57/556684457.db2.gz JBISSMOEXAVHJQ-UHFFFAOYSA-N 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C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)[C@@H]2CC=CCC2)CC1 ZINC000072345256 518881938 /nfs/dbraw/zinc/88/19/38/518881938.db2.gz LGNLCURFCNNJIQ-XMMPIXPASA-N 0 0 443.591 4.558 40 30 IJEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)CC(C)(C)C)C1 ZINC000072391245 518930705 /nfs/dbraw/zinc/93/07/05/518930705.db2.gz BAONSLOQKGLULF-MHZLTWQESA-N 0 0 433.596 4.638 40 30 IJEBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000013567224 520813771 /nfs/dbraw/zinc/81/37/71/520813771.db2.gz OFNCTGFGWDRLEC-XDHUDOTRSA-N 0 0 443.478 4.814 40 30 IJEBRN COc1ccc(C(CC2CCC(OC)CC2)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000013403415 523366894 /nfs/dbraw/zinc/36/68/94/523366894.db2.gz HICAHQYAQPLREC-FLFQWRMESA-N 0 0 442.472 4.923 40 30 IJEBRN COc1ccc2nc(NCCCNC(=S)Nc3ccc(Cl)cc3)c(C#N)cc2c1 ZINC000035312346 525677168 /nfs/dbraw/zinc/67/71/68/525677168.db2.gz SEYRKUUJMRLSRT-UHFFFAOYSA-N 0 0 425.945 4.557 40 30 IJEBRN COc1cccc(/C=N\NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O 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C=CCn1c(Cc2cccc3ccccc32)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000408560084 555899826 /nfs/dbraw/zinc/89/98/26/555899826.db2.gz AHFGFAIHWOMKED-UHFFFAOYSA-N 0 0 444.560 4.948 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cc(C)cc(C)c3)c2)SC1=S ZINC000408578831 555919030 /nfs/dbraw/zinc/91/90/30/555919030.db2.gz ZNIPAJSBPBFRKT-MOSHPQCFSA-N 0 0 438.574 4.708 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)SC1=S ZINC000408577524 555928290 /nfs/dbraw/zinc/92/82/90/555928290.db2.gz SXSWJDSOEWMGEE-PDGQHHTCSA-N 0 0 444.965 4.745 40 30 IJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(C(C)C)cc3)c2c1 ZINC000035164833 555942442 /nfs/dbraw/zinc/94/24/42/555942442.db2.gz ZDMVOIYWMZPOKH-XMMPIXPASA-N 0 0 432.520 4.827 40 30 IJEBRN CC[C@H](C)Oc1ccccc1C=NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000408601961 555970581 /nfs/dbraw/zinc/97/05/81/555970581.db2.gz MJXRKNZQRONWTQ-FIKCODCVSA-N 0 0 445.571 4.651 40 30 IJEBRN COCc1cc(C)nc(N=NCc2ccc(OCC(C)C)c(Br)c2)c1C#N ZINC000408603502 555972622 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CCCN1C(=O)/C(=C/c2ccccc2OCC(=O)OC)S/C1=N/c1ccc(Cl)cc1 ZINC000409078583 556948765 /nfs/dbraw/zinc/94/87/65/556948765.db2.gz IKIHJCFASJVIKX-ZOVWXIRQSA-N 0 0 444.940 4.906 40 30 IJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(C)c1 ZINC000409100796 556955479 /nfs/dbraw/zinc/95/54/79/556955479.db2.gz WSSAVZAXBZRSOQ-WYMPLXKRSA-N 0 0 426.860 4.985 40 30 IJEBRN COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2cc(C)cc(C)c2)NC1=O ZINC000409105615 556958565 /nfs/dbraw/zinc/95/85/65/556958565.db2.gz NJWNTKDNTOSSII-XKZIYDEJSA-N 0 0 437.565 4.812 40 30 IJEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O ZINC000409129221 556967009 /nfs/dbraw/zinc/96/70/09/556967009.db2.gz FMXWEKHIWFWNFW-GZTJUZNOSA-N 0 0 447.716 4.760 40 30 IJEBRN Cc1ccc(C(=O)Oc2ccccc2C=Nn2c(=O)c3ccccc3nc2C(C)C)cc1 ZINC000409136135 556969676 /nfs/dbraw/zinc/96/96/76/556969676.db2.gz SQMZPONCGKWWPC-UHFFFAOYSA-N 0 0 425.488 4.930 40 30 IJEBRN CCOc1ccc(/N=C2/S[C@H](Cc3ccc(OCC)c(OC)c3)C(=O)N2CC)cc1 ZINC000409139276 556971306 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ZINC000604377334 557232423 /nfs/dbraw/zinc/23/24/23/557232423.db2.gz VNRQTAPIHLWPOG-UNADPJSBSA-N 0 0 448.600 4.872 40 30 biogenic,in-vitro IJEBRN O=C1[C@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccccc2O)N1CCc1ccccc1 ZINC000100924481 557278927 /nfs/dbraw/zinc/27/89/27/557278927.db2.gz CRUHVQAHHRHAFG-XUSOFRBTSA-N 0 0 447.535 4.651 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)N[C@H](C)c2ccccc2C)cc1)S(=O)(=O)c1ccccc1 ZINC000260565615 557287425 /nfs/dbraw/zinc/28/74/25/557287425.db2.gz QMRFRESGFPLCJY-OAQYLSRUSA-N 0 0 448.588 4.863 40 30 IJEBRN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(Cl)c(C(F)(F)F)c1 ZINC000102406899 557301870 /nfs/dbraw/zinc/30/18/70/557301870.db2.gz FRDFHYOUYKZOOQ-OCDBCJEZSA-N 0 0 441.862 4.949 40 30 IJEBRN C#CCOc1ccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc1OC ZINC000013995348 557401691 /nfs/dbraw/zinc/40/16/91/557401691.db2.gz RJGDGDDDFRFOAS-UZUQRXQVSA-N 0 0 447.560 4.673 40 30 IJEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1c(C)cccc1CC ZINC000014133281 557421891 /nfs/dbraw/zinc/42/18/91/557421891.db2.gz HNVYTZFISLTSFN-UHFFFAOYSA-N 0 0 436.581 4.953 40 30 IJEBRN Cc1ccc(/N=C2\S/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000015224762 557460586 /nfs/dbraw/zinc/46/05/86/557460586.db2.gz KRPJNADNOIUQME-FBPBHIITSA-N 0 0 432.299 4.900 40 30 IJEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3cccc(Cl)c3)C12 ZINC000017099207 557482191 /nfs/dbraw/zinc/48/21/91/557482191.db2.gz VLEIFQAVCMRHKY-GTNSWQLSSA-N 0 0 434.805 4.959 40 30 IJEBRN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1F ZINC000033624767 557809430 /nfs/dbraw/zinc/80/94/30/557809430.db2.gz ROKSLVCXRHRDFO-UHFFFAOYSA-N 0 0 432.908 4.663 40 30 IJEBRN COc1ccc(C(C)N=Nc2nc(-c3ccc(OC)c([N+](=O)[O-])c3)cs2)cc1OC ZINC000033763311 557810699 /nfs/dbraw/zinc/81/06/99/557810699.db2.gz BKLOXMXYQSZWIV-WSDLNYQXSA-N 0 0 428.470 4.580 40 30 IJEBRN Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3I)S2)cc1C ZINC000059224081 557818741 /nfs/dbraw/zinc/81/87/41/557818741.db2.gz XUIYPTITEWOLON-YBEGLDIGSA-N 0 0 434.302 4.800 40 30 IJEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000059265960 557819434 /nfs/dbraw/zinc/81/94/34/557819434.db2.gz BTBDLFWVCMWSRY-UHFFFAOYSA-N 0 0 428.945 4.736 40 30 IJEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc3ccccc32)c(OC)c1 ZINC000059535752 557827469 /nfs/dbraw/zinc/82/74/69/557827469.db2.gz KLFGBCPTZNTLBK-DHRITJCHSA-N 0 0 427.957 4.899 40 30 IJEBRN COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)c1 ZINC000000884032 557851415 /nfs/dbraw/zinc/85/14/15/557851415.db2.gz LPOKDMVFCIKAGW-RBUKOAKNSA-N 0 0 441.413 4.676 40 30 IJEBRN C=CCN(c1ccc(C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)cc1)S(C)(=O)=O ZINC000260932744 568630862 /nfs/dbraw/zinc/63/08/62/568630862.db2.gz MTVXABIVVVMZQC-GOSISDBHSA-N 0 0 444.597 4.570 40 30 IJEBRN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccc(F)cc4)o3)sc2C1 ZINC000000925464 568637368 /nfs/dbraw/zinc/63/73/68/568637368.db2.gz YCPRBKIEFZVVKC-LLVKDONJSA-N 0 0 428.514 4.664 40 30 IJEBRN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccs2)cc1 ZINC000027061660 568894881 /nfs/dbraw/zinc/89/48/81/568894881.db2.gz HJTGMUABDVHZGN-GOSISDBHSA-N 0 0 439.514 4.769 40 30 IJEBRN Cc1ccc(/C=N/n2c(-c3ccc(Br)cc3)cs/c2=N/C[C@@H]2CCCO2)o1 ZINC000102960911 568900329 /nfs/dbraw/zinc/90/03/29/568900329.db2.gz TUIYRTGTKHIZNR-HAQCIYJGSA-N 0 0 446.370 4.842 40 30 IJEBRN O=C1c2ccc3c(c2OC1=Cc1ccccc1)[C@@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000253623944 568920237 /nfs/dbraw/zinc/92/02/37/568920237.db2.gz VBGOMNXTMVOJKL-FNLSEGDXSA-N 0 0 435.435 4.998 40 30 IJEBRN CC(C)(C)c1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1 ZINC000036629222 569125146 /nfs/dbraw/zinc/12/51/46/569125146.db2.gz IIUANUQCDSSODI-DHZHZOJOSA-N 0 0 430.508 4.570 40 30 IJEBRN N#Cc1c2c(sc1NC(=O)CSc1nc3c(c(C(F)(F)F)n1)CCC3)CCCC2 ZINC000033731024 569246253 /nfs/dbraw/zinc/24/62/53/569246253.db2.gz AOJKYCXGFOCOPQ-UHFFFAOYSA-N 0 0 438.500 4.527 40 30 IJEBRN C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1 ZINC000107743157 569251117 /nfs/dbraw/zinc/25/11/17/569251117.db2.gz ZNWGJAJOFTVJMF-UHFFFAOYSA-N 0 0 433.364 4.993 40 30 IJEBRN COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)ccc1OCC#N ZINC000107626535 569262283 /nfs/dbraw/zinc/26/22/83/569262283.db2.gz BTQUUOVDCWFYJQ-MFOYZWKCSA-N 0 0 434.304 4.796 40 30 IJEBRN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccccc1I ZINC000207543512 569262754 /nfs/dbraw/zinc/26/27/54/569262754.db2.gz DIFBUZWYBSUXAK-UWVJOHFNSA-N 0 0 435.143 4.664 40 30 IJEBRN Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)c1 ZINC000409022061 569286830 /nfs/dbraw/zinc/28/68/30/569286830.db2.gz DHMKMUBQJVMATM-MTJSOVHGSA-N 0 0 443.484 4.802 40 30 IJEBRN COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)cc1 ZINC000409152961 569286909 /nfs/dbraw/zinc/28/69/09/569286909.db2.gz CFZVJONLVVKWRF-CIAFOILYSA-N 0 0 444.468 4.841 40 30 IJEBRN CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O ZINC000409232813 569287293 /nfs/dbraw/zinc/28/72/93/569287293.db2.gz SCFASGOMMIUPJP-VCHYOVAHSA-N 0 0 430.291 4.747 40 30 IJEBRN CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\NC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000019596829 569322234 /nfs/dbraw/zinc/32/22/34/569322234.db2.gz PORHUDKURQQBAT-BOPFTXTBSA-N 0 0 439.928 4.580 40 30 IJEBRN CCCCn1cc(CN2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295074 569583785 /nfs/dbraw/zinc/58/37/85/569583785.db2.gz ZCCZDKFRAZEPGN-QFIPXVFZSA-N 0 0 435.601 5.186 40 30 IJEBRN C#CCOc1c(Br)cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1OC ZINC000408815278 569585057 /nfs/dbraw/zinc/58/50/57/569585057.db2.gz IWTRYKCWWXSKTQ-UHFFFAOYSA-N 0 0 448.320 4.961 40 30 IJEBRN C=C1CC[C@@]2(O[C@@H]3C[C@@H]4[C@H]5CC=C6C[C@@H](O)C[C@H](O)[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@H]2C)OC1 ZINC000253589863 518662661 /nfs/dbraw/zinc/66/26/61/518662661.db2.gz ALTRINCJVPIQNK-KIFFPRMDSA-N 0 0 428.613 4.605 40 30 biogenic,in-vitro IJEBRN C=CCN(Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224476467 518775846 /nfs/dbraw/zinc/77/58/46/518775846.db2.gz JCOYUHKUPQPFLJ-UHFFFAOYSA-N 0 0 448.588 4.644 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224473953 518778418 /nfs/dbraw/zinc/77/84/18/518778418.db2.gz HXYAAEJICFGWSS-NRFANRHFSA-N 0 0 448.588 4.863 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224478906 518778579 /nfs/dbraw/zinc/77/85/79/518778579.db2.gz RPXQRFNBQCQMMQ-UHFFFAOYSA-N 0 0 438.524 4.763 40 30 IJEBRN C=CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000224034425 519039804 /nfs/dbraw/zinc/03/98/04/519039804.db2.gz LSXTUXMDOHNOOR-UHFFFAOYSA-N 0 0 442.924 4.958 40 30 IJEBRN CC/N=C1\S/C(=C\c2cc(OCC)c(O)c(Cl)c2Br)C(=O)N1CC ZINC000035401070 520207062 /nfs/dbraw/zinc/20/70/62/520207062.db2.gz NCXDPZQEQOSEOE-OLXGEXDQSA-N 0 0 433.755 4.519 40 30 IJEBRN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000013567207 520813926 /nfs/dbraw/zinc/81/39/26/520813926.db2.gz NBUVFHQHSGCTBW-UPCLLVRISA-N 0 0 443.478 4.814 40 30 IJEBRN CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000085409641 521705487 /nfs/dbraw/zinc/70/54/87/521705487.db2.gz CWEMSEQVKLWPHC-QHCPKHFHSA-N 0 0 437.536 4.824 40 30 IJEBRN CCSc1ccccc1NC(=O)CSc1nnc(NN=Cc2ccccc2Cl)[nH]1 ZINC000020190956 521774709 /nfs/dbraw/zinc/77/47/09/521774709.db2.gz FEOSZYAWFHKYNS-SRZZPIQSSA-N 0 0 446.989 4.747 40 30 IJEBRN CCc1ccccc1N1C(=O)C[C@@H](c2ccc(OC)c(OC)c2OC)C2=C1CCCC2=O ZINC000013567907 521852213 /nfs/dbraw/zinc/85/22/13/521852213.db2.gz QIUWVWAHWXPNMO-SFHVURJKSA-N 0 0 435.520 4.802 40 30 IJEBRN CCc1ccc2nc(NCCCNC(=O)c3ccccc3Br)c(C#N)cc2c1 ZINC000035311746 524061084 /nfs/dbraw/zinc/06/10/84/524061084.db2.gz MCFLMSFLQXABFS-UHFFFAOYSA-N 0 0 437.341 4.663 40 30 IJEBRN C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCc5ccco5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000059485700 525350537 /nfs/dbraw/zinc/35/05/37/525350537.db2.gz VUKILELVYWEYTE-RSPWMQMNSA-N 0 0 440.584 4.592 40 30 IJEBRN O=C(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F ZINC000118579129 526415751 /nfs/dbraw/zinc/41/57/51/526415751.db2.gz JHDDOTOJUMBYKS-UHFFFAOYSA-N 0 0 426.100 4.805 40 30 IJEBRN Cc1n[nH]c(C)c1/N=C/c1cc(Br)ccc1OCC(=O)Nc1ccccc1 ZINC000101549954 526483585 /nfs/dbraw/zinc/48/35/85/526483585.db2.gz DIYDETJYTASCNE-SSDVNMTOSA-N 0 0 427.302 4.557 40 30 IJEBRN O[C@@H]1OCCC[C@H]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000068568614 527679359 /nfs/dbraw/zinc/67/93/59/527679359.db2.gz INPBQMFNNZOWOC-RFZPGFLSSA-N 0 0 436.620 4.740 40 30 IJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3I)S2)c(C)c1 ZINC000408550067 555844187 /nfs/dbraw/zinc/84/41/87/555844187.db2.gz DENKCVRHTHFNLI-YBEGLDIGSA-N 0 0 434.302 4.800 40 30 IJEBRN C#CCOc1c(Br)cc(Br)cc1CNc1cccc([N+](=O)[O-])c1 ZINC000408554468 555883615 /nfs/dbraw/zinc/88/36/15/555883615.db2.gz CXNYBRJBAIOEFG-UHFFFAOYSA-N 0 0 440.091 4.744 40 30 IJEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1Cl ZINC000408570912 555914431 /nfs/dbraw/zinc/91/44/31/555914431.db2.gz MHQDUHLKDWSCCX-FQEVSTJZSA-N 0 0 442.928 4.660 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)SC1=S ZINC000408571207 555914846 /nfs/dbraw/zinc/91/48/46/555914846.db2.gz ADKGZNNDYURNMR-MOSHPQCFSA-N 0 0 438.574 4.708 40 30 IJEBRN CCOc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000408575449 555925990 /nfs/dbraw/zinc/92/59/90/555925990.db2.gz LKWSDTILJRIUPH-UHFFFAOYSA-N 0 0 427.456 4.565 40 30 IJEBRN C#CCOc1c(Br)cc(Br)cc1CNc1ccc([N+](=O)[O-])cc1 ZINC000408609112 555979466 /nfs/dbraw/zinc/97/94/66/555979466.db2.gz OBJLKBBEHFKUMZ-UHFFFAOYSA-N 0 0 440.091 4.744 40 30 IJEBRN Cc1cc(C=NNc2nc3ccccc3n2C)c(C)n1-c1cccc(C(=O)OC(C)C)c1 ZINC000408653415 556032016 /nfs/dbraw/zinc/03/20/16/556032016.db2.gz IZQXYWRWOCYCJR-CVKSISIWSA-N 0 0 429.524 4.992 40 30 IJEBRN CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c(O)c1 ZINC000013941004 556338180 /nfs/dbraw/zinc/33/81/80/556338180.db2.gz PQJHXPTTYJVUMK-JJFYIABZSA-N 0 0 436.368 4.975 40 30 IJEBRN CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@]21C ZINC000256430384 556338695 /nfs/dbraw/zinc/33/86/95/556338695.db2.gz HKDLNTKNLJPAIY-WUCHXUMNSA-N 0 0 433.592 4.972 40 30 in-vitro IJEBRN CCN(CC)c1ccc(CN=Nc2nc(C)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)cc1 ZINC000016678483 556623288 /nfs/dbraw/zinc/62/32/88/556623288.db2.gz SWTVEVOYNCXIPG-LFVJCYFKSA-N 0 0 433.516 4.753 40 30 IJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000170064985 556691443 /nfs/dbraw/zinc/69/14/43/556691443.db2.gz HVNNXCDGNAMIIS-HXUWFJFHSA-N 0 0 431.891 4.873 40 30 IJEBRN COc1ccc([C@H]2C(=C(O)CCc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000000895310 556740709 /nfs/dbraw/zinc/74/07/09/556740709.db2.gz BUVGUHSBLCTTMF-VWLOTQADSA-N 0 0 443.499 4.806 40 30 IJEBRN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)Oc1ccccc1 ZINC000013850496 556746280 /nfs/dbraw/zinc/74/62/80/556746280.db2.gz XXQMMAGTJUMJRM-OAHLLOKOSA-N 0 0 428.945 4.988 40 30 IJEBRN COc1ccc(NC(=S)N2CCCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)cc1 ZINC000001356407 556782813 /nfs/dbraw/zinc/78/28/13/556782813.db2.gz OIZIYRLIALCZAZ-UHFFFAOYSA-N 0 0 445.592 4.641 40 30 IJEBRN O=C(Oc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1)c1ccccc1[N+](=O)[O-] ZINC000408766432 556829744 /nfs/dbraw/zinc/82/97/44/556829744.db2.gz QLONKGGBKLUZCE-ZHZULCJRSA-N 0 0 445.456 4.706 40 30 IJEBRN CCCCCCCCCCCC(=O)N[C@@H](C(=O)OCC)[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000008687053 556844955 /nfs/dbraw/zinc/84/49/55/556844955.db2.gz VMCKKOOTXRMOCD-FGZHOGPDSA-N 0 0 436.549 4.597 40 30 IJEBRN COC(=O)Cn1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c2ccccc21 ZINC000408769381 556847081 /nfs/dbraw/zinc/84/70/81/556847081.db2.gz SKGZQTCGBDBTHZ-GRSHGNNSSA-N 0 0 439.924 4.668 40 30 IJEBRN C#CCOc1c(CC=C)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC ZINC000408776300 556847401 /nfs/dbraw/zinc/84/74/01/556847401.db2.gz NIBYTDNPNVJRCX-LMTOTAIGSA-N 0 0 448.588 4.988 40 30 IJEBRN C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(OC)cc2)NC1=O ZINC000408818698 556864533 /nfs/dbraw/zinc/86/45/33/556864533.db2.gz OKWDUWGGKUSVNL-PDGQHHTCSA-N 0 0 445.338 4.914 40 30 IJEBRN CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCC#N ZINC000408861244 556872523 /nfs/dbraw/zinc/87/25/23/556872523.db2.gz ASJTUBUCAVVELT-ODLFYWEKSA-N 0 0 427.913 4.841 40 30 IJEBRN CCOc1ccc(/C=N/c2ccc(Cl)c(C(=O)OC)c2)cc1I ZINC000408905072 556883803 /nfs/dbraw/zinc/88/38/03/556883803.db2.gz SRIZALLIIDAJJW-KEBDBYFISA-N 0 0 443.668 4.881 40 30 IJEBRN CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1cc(C)ccc1C ZINC000408906683 556884628 /nfs/dbraw/zinc/88/46/28/556884628.db2.gz DBJWTAUJXCEVIW-PGBYLALNSA-N 0 0 426.538 4.953 40 30 IJEBRN COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)c([N+](=O)[O-])cc1OC ZINC000408907584 556884907 /nfs/dbraw/zinc/88/49/07/556884907.db2.gz NVWYULCFAGLUEJ-OESWBVNESA-N 0 0 427.482 4.624 40 30 IJEBRN CCOC(=O)c1cccc(/N=C\c2cc(Br)c(I)o2)c1 ZINC000408953076 556898739 /nfs/dbraw/zinc/89/87/39/556898739.db2.gz OHIXPIHYKRQWHJ-IUXPMGMMSA-N 0 0 448.054 4.574 40 30 IJEBRN COC(=O)c1ccc(N=C2S/C(=C\c3ccc(N4CCCC4)cc3C)C(=O)N2C)cc1 ZINC000408960052 556900023 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Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Br)cc1F ZINC000015223371 557460605 /nfs/dbraw/zinc/46/06/05/557460605.db2.gz PJXQHBQTSBNCFZ-AFPJDJCSSA-N 0 0 432.253 4.745 40 30 IJEBRN O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000019635802 557502748 /nfs/dbraw/zinc/50/27/48/557502748.db2.gz UFEAHRQKPVXONT-JXFKEZNVSA-N 0 0 442.471 4.547 40 30 IJEBRN CC(C)c1ccc(NN=C2c3cc(Br)ccc3N(C3CSC3)C2=O)cc1 ZINC000223762400 557510209 /nfs/dbraw/zinc/51/02/09/557510209.db2.gz LOOUOAASKGMIFF-NMWGTECJSA-N 0 0 430.371 4.851 40 30 IJEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1O ZINC000059105723 557814627 /nfs/dbraw/zinc/81/46/27/557814627.db2.gz FZQHXBVUEJLOPP-OQLLNIDSSA-N 0 0 437.290 4.584 40 30 IJEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000059566429 557823987 /nfs/dbraw/zinc/82/39/87/557823987.db2.gz QOQHHFAAJUGKSU-LIMMBSDMSA-N 0 0 428.492 4.670 40 30 IJEBRN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12 ZINC000059484517 557825334 /nfs/dbraw/zinc/82/53/34/557825334.db2.gz ZBCQSSWZDQSFQI-FPWWFTSNSA-N 0 0 429.475 4.590 40 30 IJEBRN C=C1CC[C@]2(O[C@@H]3C[C@@H]4[C@H]5CC=C6C[C@@H](O)C[C@H](O)[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@H]2C)OC1 ZINC000253589870 560040080 /nfs/dbraw/zinc/04/00/80/560040080.db2.gz ALTRINCJVPIQNK-YKHFIXPOSA-N 0 0 428.613 4.605 40 30 biogenic,in-vitro IJEBRN COc1ccc2[nH]c(CN3CCC[C@H]3c3csc(Nc4cc(C#N)ccn4)n3)cc2c1 ZINC000585295176 568632700 /nfs/dbraw/zinc/63/27/00/568632700.db2.gz OLIMPXZJDSQDLR-NRFANRHFSA-N 0 0 430.537 4.980 40 30 IJEBRN C#CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C1=O ZINC000009311709 568818219 /nfs/dbraw/zinc/81/82/19/568818219.db2.gz OZCLWAMFWADOPP-PDGQHHTCSA-N 0 0 428.307 4.698 40 30 IJEBRN COc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)cc2)cc1Cl ZINC000001441167 568833841 /nfs/dbraw/zinc/83/38/41/568833841.db2.gz ZARWCSOWOYLBHI-FQEVSTJZSA-N 0 0 447.025 4.915 40 30 IJEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CC=CCC2)C1 ZINC000019015729 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40 30 IJEBRN CSc1ccc([C@@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020635506 526065486 /nfs/dbraw/zinc/06/54/86/526065486.db2.gz SSKDYEDZLQSYBG-IBGZPJMESA-N 0 0 449.624 4.972 40 30 IJEBRN O=C1CC(c2ccccc2)CC(=O)C1=C1N(Cc2ccccc2)CCN1Cc1ccccc1 ZINC000020674363 526961494 /nfs/dbraw/zinc/96/14/94/526961494.db2.gz IUTHHUCRGKMHHB-UHFFFAOYSA-N 0 0 436.555 4.932 40 30 IJEBRN O=C1C[C@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3c[nH]c4ccccc43)C12 ZINC000013568028 527033069 /nfs/dbraw/zinc/03/30/69/527033069.db2.gz WNMYFCNYOARCQB-NSPYISDASA-N 0 0 439.397 4.787 40 30 IJEBRN O=C1ON=C(c2ccc(Cl)cc2Cl)/C1=C/c1cccc(I)c1 ZINC000008781415 527099850 /nfs/dbraw/zinc/09/98/50/527099850.db2.gz RDFMBWQZPMEFRC-QPEQYQDCSA-N 0 0 444.055 4.943 40 30 IJEBRN FC(F)(F)C(F)(F)C(F)(F)O[C@@](F)(/C=C\I)C(F)(F)F ZINC000100034260 527661650 /nfs/dbraw/zinc/66/16/50/527661650.db2.gz PXYZPNZRASQXPV-HTZFQVBLSA-N 0 0 437.974 4.970 40 30 IJEBRN O=C1c2ccccc2O[P@](=O)(OCC(F)(F)F)OC1(C(F)(F)F)C(F)(F)F ZINC000001633666 555707099 /nfs/dbraw/zinc/70/70/99/555707099.db2.gz DHHJASLDCULVPB-MHZLTWQESA-N 0 0 432.131 4.829 40 30 IJEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O ZINC000408533205 555746296 /nfs/dbraw/zinc/74/62/96/555746296.db2.gz QAYKPOFNQXBUIW-OCKHKDLRSA-N 0 0 429.881 4.870 40 30 IJEBRN C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC ZINC000408565557 555907823 /nfs/dbraw/zinc/90/78/23/555907823.db2.gz CKHOXDQWFSEHNX-NRFANRHFSA-N 0 0 440.525 4.568 40 30 IJEBRN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cc(C)cc(C)c1 ZINC000408575911 555926627 /nfs/dbraw/zinc/92/66/27/555926627.db2.gz OSXRYZGPEKJKCA-UHFFFAOYSA-N 0 0 441.483 4.792 40 30 IJEBRN COc1cc(/C=N/OCc2ccccc2C#N)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408590742 555951476 /nfs/dbraw/zinc/95/14/76/555951476.db2.gz HSFCAUSKSKGEEN-ZMOGYAJESA-N 0 0 448.391 4.726 40 30 IJEBRN N#Cc1ccccc1CO/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Cl)c1 ZINC000408593549 555959577 /nfs/dbraw/zinc/95/95/77/555959577.db2.gz 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ZINC000604418851 557250703 /nfs/dbraw/zinc/25/07/03/557250703.db2.gz MVLZJQWXCGHEBL-UHFFFAOYSA-N 0 0 445.013 4.798 40 30 IJEBRN CCc1ccc(OCC(=O)Oc2c(Br)cc(C#N)cc2Br)cc1 ZINC000000822239 557266365 /nfs/dbraw/zinc/26/63/65/557266365.db2.gz LODLLDVMTIKBGI-UHFFFAOYSA-N 0 0 439.103 4.630 40 30 IJEBRN C=CC/N=C/C1=C(Sc2ccccc2)C2=C(CC1)[C@H](C(=O)OCC)[C@H](NC(C)=O)S2 ZINC000101193811 557284650 /nfs/dbraw/zinc/28/46/50/557284650.db2.gz YHDZICAALBNHPU-ADILIXOZSA-N 0 0 442.606 4.726 40 30 IJEBRN O=[N+]([O-])c1ccc(N=NC(N=Nc2ccccc2)c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 ZINC000104229484 557322767 /nfs/dbraw/zinc/32/27/67/557322767.db2.gz TUAPOQRHXNALEU-AZFJSYCHSA-N 0 0 430.384 4.937 40 30 IJEBRN O=[N+]([O-])c1ccc(N=NC(N=Nc2ccccc2)c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 ZINC000104229492 557322834 /nfs/dbraw/zinc/32/28/34/557322834.db2.gz TUAPOQRHXNALEU-DPWPWZFLSA-N 0 0 430.384 4.937 40 30 IJEBRN CN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000014361218 557335586 /nfs/dbraw/zinc/33/55/86/557335586.db2.gz UZHJBUFQELQCSN-BYYHNAKLSA-N 0 0 427.464 4.835 40 30 IJEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccccc1C ZINC000014081908 557418556 /nfs/dbraw/zinc/41/85/56/557418556.db2.gz KHQAEOSFNIWZTM-UHFFFAOYSA-N 0 0 443.916 4.732 40 30 IJEBRN CCOC(=O)c1sc(NC(=O)/C=C/c2cc(Br)ccc2OC)c(C#N)c1C ZINC000014273237 557432818 /nfs/dbraw/zinc/43/28/18/557432818.db2.gz RHEJWWRNZXFVAX-VMPITWQZSA-N 0 0 449.326 4.528 40 30 IJEBRN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Br)c(C)c1 ZINC000015223373 557460579 /nfs/dbraw/zinc/46/05/79/557460579.db2.gz IJVRSNSDGYGFLO-YVNNLAQVSA-N 0 0 428.290 4.914 40 30 IJEBRN C=C1CC[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OC1 ZINC000118913687 557543765 /nfs/dbraw/zinc/54/37/65/557543765.db2.gz ALTRINCJVPIQNK-NOJNNONVSA-N 0 0 428.613 4.605 40 30 IJEBRN Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000224052214 557552210 /nfs/dbraw/zinc/55/22/10/557552210.db2.gz MYQPHRSKGNGQPG-UHFFFAOYSA-N 0 0 439.924 4.768 40 30 IJEBRN CC/N=C1\S/C(=C\c2cc(OC)c(O[C@@H](C)CC)cc2Br)C(=O)N1CC ZINC000059105267 557814525 /nfs/dbraw/zinc/81/45/25/557814525.db2.gz SPCNTZMSMDHTPL-BYFCUMFYSA-N 0 0 441.391 4.947 40 30 IJEBRN C#CCOc1c(Br)cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc1CC=C ZINC000059105129 557814597 /nfs/dbraw/zinc/81/45/97/557814597.db2.gz ANYYOMSBERJFPP-PJICLEDRSA-N 0 0 433.371 4.502 40 30 IJEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1sccc1C)c1ccc([N+](=O)[O-])cc1 ZINC000059959568 557828139 /nfs/dbraw/zinc/82/81/39/557828139.db2.gz VOWVBVPSKWYRCF-HHEUTOACSA-N 0 0 434.521 4.732 40 30 IJEBRN COc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NC(=O)Nc4cccc(C#N)c4)C3)c2C)cc1 ZINC000015673884 560230736 /nfs/dbraw/zinc/23/07/36/560230736.db2.gz JIMNTXKGBLZCJS-TZIWHRDSSA-N 0 0 427.508 4.603 40 30 biogenic,in-vitro IJEBRN COc1ccc(N2C(=O)C[C@@H](Sc3nc(-c4ccc(Cl)cc4)ccc3C#N)C2=O)cc1 ZINC000261526659 568735290 /nfs/dbraw/zinc/73/52/90/568735290.db2.gz GAZFOYZPRSGXNO-HXUWFJFHSA-N 0 0 449.919 4.706 40 30 IJEBRN FC(F)c1cc(-c2ccc(Cl)cc2)nc(N=NCc2ccn(CC(F)(F)F)n2)n1 ZINC000252482101 568783890 /nfs/dbraw/zinc/78/38/90/568783890.db2.gz CYCAQBLJZRBCCC-KTZMUZOWSA-N 0 0 430.768 4.939 40 30 IJEBRN O=[N+]([O-])c1ccc(Cl)c(C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c1 ZINC000100356123 568791233 /nfs/dbraw/zinc/79/12/33/568791233.db2.gz HQAOXNSTZLFPHI-ZBJSNUHESA-N 0 0 441.787 4.929 40 30 IJEBRN N#Cc1c(N)nc(SCc2ccc(Br)cc2)nc1Cc1ccccc1F ZINC000223675867 568876225 /nfs/dbraw/zinc/87/62/25/568876225.db2.gz SCADGBMKHZUMJR-UHFFFAOYSA-N 0 0 429.318 4.715 40 30 IJEBRN Cc1ccc(Cc2nc(SCc3ccc(Br)cc3)nc(N)c2C#N)cc1 ZINC000223673390 568876307 /nfs/dbraw/zinc/87/63/07/568876307.db2.gz MZUQWWUEUDBEEV-UHFFFAOYSA-N 0 0 425.355 4.885 40 30 IJEBRN COc1cc(/C=N/c2ccc(I)cc2)ccc1OC(=O)c1ccco1 ZINC000100300338 568900270 /nfs/dbraw/zinc/90/02/70/568900270.db2.gz FMHUJZGJLMXWBD-CIAFOILYSA-N 0 0 447.228 4.863 40 30 IJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCCOc1ccc(OC)cc1 ZINC000033652699 569245399 /nfs/dbraw/zinc/24/53/99/569245399.db2.gz VORDFEJGNYINJB-UHFFFAOYSA-N 0 0 425.554 4.840 40 30 IJEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C ZINC000033716942 569246066 /nfs/dbraw/zinc/24/60/66/569246066.db2.gz WYIIRZYEFZYKEB-UHFFFAOYSA-N 0 0 446.935 4.875 40 30 IJEBRN C=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O ZINC000107616278 569250660 /nfs/dbraw/zinc/25/06/60/569250660.db2.gz UBBDPHXKAUJRLX-WQRHYEAKSA-N 0 0 446.887 4.719 40 30 IJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000108276041 569252941 /nfs/dbraw/zinc/25/29/41/569252941.db2.gz ZEBBVJWTCMNLFE-UHFFFAOYSA-N 0 0 438.509 4.543 40 30 IJEBRN N#Cc1ccc(COc2ccc(Cl)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 ZINC000107545390 569283171 /nfs/dbraw/zinc/28/31/71/569283171.db2.gz LSSCPOHRUGJFOI-WSDLNYQXSA-N 0 0 443.915 4.561 40 30 IJEBRN Cc1c(C#N)c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)Nc1cccc(C)c1C ZINC000008926590 569292297 /nfs/dbraw/zinc/29/22/97/569292297.db2.gz MZBWMOLTBJTQBQ-UHFFFAOYSA-N 0 0 434.477 4.958 40 30 IJEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C#N)c(C(F)(F)F)c1)C(=O)OCc1ccccc1 ZINC000067794561 569302221 /nfs/dbraw/zinc/30/22/21/569302221.db2.gz LWMYTNWKOSVYPI-IBGZPJMESA-N 0 0 448.441 4.756 40 30 IJEBRN Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/N2C(=O)c3ccccc3C2=O)cc1 ZINC000003088571 569440033 /nfs/dbraw/zinc/44/00/33/569440033.db2.gz KRGWNSJRBHNSBI-LQKURTRISA-N 0 0 434.451 4.998 40 30 IJEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3ccc4ccccc4c3)c2=O)cc1 ZINC000004237088 291393215 /nfs/dbraw/zinc/39/32/15/291393215.db2.gz WTUAKVRYCSWZBD-NBGIEHNGSA-N 0 0 445.522 4.800 40 30 biogenic,in-vitro IJEBRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000012496793 518657695 /nfs/dbraw/zinc/65/76/95/518657695.db2.gz KRGCLKZOZQUAFK-ABEKVIRTSA-N 0 0 444.656 4.842 40 30 endogenous,in-man IJEBRN C=CCN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224882426 518815294 /nfs/dbraw/zinc/81/52/94/518815294.db2.gz RQPHJPMMPLNFDR-UHFFFAOYSA-N 0 0 430.751 4.801 40 30 IJEBRN C=CCc1cccc2cc(C(=O)Nc3sc(C(C)=O)c(C)c3C(=O)OCC)c(=O)oc21 ZINC000000845551 519143564 /nfs/dbraw/zinc/14/35/64/519143564.db2.gz FMTPFENACMLRTJ-UHFFFAOYSA-N 0 0 439.489 4.523 40 30 IJEBRN C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(Cl)cc2)c1=O ZINC000028538289 519242111 /nfs/dbraw/zinc/24/21/11/519242111.db2.gz HEHWKLVJEBMISV-UHFFFAOYSA-N 0 0 444.944 4.531 40 30 IJEBRN CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(N3CCC(c4ccccc4)=N3)cc2)NC(=O)N1 ZINC000012549776 520828338 /nfs/dbraw/zinc/82/83/38/520828338.db2.gz PKGTYGCMZLVVTE-VWLOTQADSA-N 0 0 436.515 4.812 40 30 IJEBRN CCN(CC)c1ccc(/N=C2\C(=O)N(c3cc(Cl)ccc3[N+](=O)[O-])N=C2C)c(C)c1 ZINC000016678404 520885456 /nfs/dbraw/zinc/88/54/56/520885456.db2.gz OBNGMJMSBMLCJM-ATJXCDBQSA-N 0 0 427.892 4.898 40 30 IJEBRN CCOc1ccc2nc(NCCNC(=O)Nc3ccccc3C(F)(F)F)c(C#N)cc2c1 ZINC000035311780 521305178 /nfs/dbraw/zinc/30/51/78/521305178.db2.gz PNGVZFWUSZINJT-UHFFFAOYSA-N 0 0 443.429 4.758 40 30 IJEBRN N#Cc1ccc(-c2ccc(Cl)cc2Cl)nc1S(=O)(=O)Cc1nc2ccccc2[nH]1 ZINC000016525076 526581642 /nfs/dbraw/zinc/58/16/42/526581642.db2.gz RRMXVCHDELDYRA-UHFFFAOYSA-N 0 0 443.315 4.777 40 30 IJEBRN CCOc1cc(Br)cc(/C=N/N/C(=N/c2ccccc2)c2ccccn2)c1O ZINC000001958596 555726605 /nfs/dbraw/zinc/72/66/05/555726605.db2.gz QSRSHVZGHQYFBC-ZVHZXABRSA-N 0 0 439.313 4.650 40 30 IJEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1Cl ZINC000408570914 555914459 /nfs/dbraw/zinc/91/44/59/555914459.db2.gz MHQDUHLKDWSCCX-HXUWFJFHSA-N 0 0 442.928 4.660 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S ZINC000408577865 555929217 /nfs/dbraw/zinc/92/92/17/555929217.db2.gz VBAONVCFCFWWCX-PDGQHHTCSA-N 0 0 444.965 4.745 40 30 IJEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408589252 555940173 /nfs/dbraw/zinc/94/01/73/555940173.db2.gz DLHCKXYIIVTXCP-YDZHTSKRSA-N 0 0 437.408 4.641 40 30 IJEBRN O=C(Cn1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c2ccccc21)Nc1ccc(F)cc1 ZINC000408593040 555954498 /nfs/dbraw/zinc/95/44/98/555954498.db2.gz OIHVQEGBXRAAQF-LGJNPRDNSA-N 0 0 446.438 4.878 40 30 IJEBRN COc1cc(OC)c(CN=Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(OC)c1 ZINC000008452993 556183456 /nfs/dbraw/zinc/18/34/56/556183456.db2.gz GLJOMGLVAQLHOA-WGOQTCKBSA-N 0 0 441.491 4.677 40 30 IJEBRN COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000408738221 556200001 /nfs/dbraw/zinc/20/00/01/556200001.db2.gz QOKSCGVTZKDCLC-RVWJGDDESA-N 0 0 431.448 4.848 40 30 IJEBRN O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1cccc(Cl)c1 ZINC000408748603 556230630 /nfs/dbraw/zinc/23/06/30/556230630.db2.gz FXBWRQZMWALGSN-RIYZIHGNSA-N 0 0 440.693 4.836 40 30 IJEBRN CCOc1cc(/C=C2/SC(=Nc3ccc(Br)cc3)NC2=O)ccc1OC ZINC000408754551 556236857 /nfs/dbraw/zinc/23/68/57/556236857.db2.gz WFJBUTGIVQYXKJ-GZTJUZNOSA-N 0 0 433.327 4.748 40 30 IJEBRN N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)[C@H]3CCCC[C@]31N=2 ZINC000059808014 556508473 /nfs/dbraw/zinc/50/84/73/556508473.db2.gz OTRFRNNIWWWYJW-LUXHBGHRSA-N 0 0 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557286130 /nfs/dbraw/zinc/28/61/30/557286130.db2.gz NREQCIBICUJGCI-HXUWFJFHSA-N 0 0 446.572 4.655 40 30 IJEBRN N=C(N/N=C\c1ccc(Cl)c(Cl)c1)C(=N)N/N=C\c1ccc(Cl)c(Cl)c1 ZINC000104368580 557325798 /nfs/dbraw/zinc/32/57/98/557325798.db2.gz XGEHGWDFEFMGAJ-YLSUZJBISA-N 0 0 430.126 4.802 40 30 IJEBRN N=C(N/N=C\c1ccc(Cl)cc1Cl)C(=N)N/N=C\c1ccc(Cl)cc1Cl ZINC000104368963 557325813 /nfs/dbraw/zinc/32/58/13/557325813.db2.gz LHLILJDDFIBWMO-YLSUZJBISA-N 0 0 430.126 4.802 40 30 IJEBRN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)[nH]c1=O ZINC000072260249 557345448 /nfs/dbraw/zinc/34/54/48/557345448.db2.gz NKMZWZIPLZSZDS-UHFFFAOYSA-N 0 0 436.427 4.741 40 30 IJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C ZINC000014133365 557422108 /nfs/dbraw/zinc/42/21/08/557422108.db2.gz OAUQWDVLWWDMAI-UHFFFAOYSA-N 0 0 436.581 4.953 40 30 IJEBRN O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000019635798 557502745 /nfs/dbraw/zinc/50/27/45/557502745.db2.gz UFEAHRQKPVXONT-OXJNMPFZSA-N 0 0 442.471 4.547 40 30 IJEBRN CCOc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000019640109 557503720 /nfs/dbraw/zinc/50/37/20/557503720.db2.gz IBGBIGHQDNOMQT-DJJJIMSYSA-N 0 0 444.413 4.704 40 30 IJEBRN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)o1 ZINC000059433779 557823891 /nfs/dbraw/zinc/82/38/91/557823891.db2.gz XXYADXQDLMANAB-BHGWPJFGSA-N 0 0 434.477 4.696 40 30 IJEBRN O=[N+]([O-])c1ccc(NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1 ZINC000059535774 557827456 /nfs/dbraw/zinc/82/74/56/557827456.db2.gz XOMUFBHKQWCZNR-VXLYETTFSA-N 0 0 431.202 4.972 40 30 IJEBRN C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(OC)cc1 ZINC000003013484 562931671 /nfs/dbraw/zinc/93/16/71/562931671.db2.gz RYIGDDRCSOTAKF-BEIQUOEZSA-N 0 0 439.562 4.864 40 30 IJEBRN Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2cnn(C3CCCC3)c2)n1 ZINC000585293733 568632648 /nfs/dbraw/zinc/63/26/48/568632648.db2.gz LJIUNQHXLXBHTM-XMMPIXPASA-N 0 0 442.571 4.834 40 30 IJEBRN Cc1cc2c(cc1CN1CCCC[C@H]1c1csc(Nc3cc(C#N)ccn3)n1)OCO2 ZINC000585293879 568632935 /nfs/dbraw/zinc/63/29/35/568632935.db2.gz BLWWFUBRADDOAG-IBGZPJMESA-N 0 0 433.537 4.918 40 30 IJEBRN CCOc1cc(/C=N\O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000100250376 568791559 /nfs/dbraw/zinc/79/15/59/568791559.db2.gz NPFLQOJDWCRAJN-OCKHKDLRSA-N 0 0 431.657 4.730 40 30 IJEBRN Cc1cccc(OCc2nc(SCc3ccc(Br)cc3)nc(N)c2C#N)c1 ZINC000223685710 568876512 /nfs/dbraw/zinc/87/65/12/568876512.db2.gz RASXSFQCLIBDJG-UHFFFAOYSA-N 0 0 441.354 4.873 40 30 IJEBRN CC(C)COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000017095594 569172852 /nfs/dbraw/zinc/17/28/52/569172852.db2.gz VIRNUDCTILKHCF-CQSZACIVSA-N 0 0 427.595 4.906 40 30 IJEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O ZINC000409155898 569286945 /nfs/dbraw/zinc/28/69/45/569286945.db2.gz RQTYIRNMSWWFGL-RGVLZGJSSA-N 0 0 431.429 4.963 40 30 IJEBRN Cc1ccccc1OCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000008831583 569290898 /nfs/dbraw/zinc/29/08/98/569290898.db2.gz GSWAXNIYRCMJQP-HNNXBMFYSA-N 0 0 441.622 4.971 40 30 IJEBRN CCOc1ccc2nc(NCCCNC(=O)C34CC5CC(CC(C5)C3)C4)c(C#N)cc2c1 ZINC000019519947 569320641 /nfs/dbraw/zinc/32/06/41/569320641.db2.gz BPIRTBWVCKKSTC-UHFFFAOYSA-N 0 0 432.568 4.640 40 30 IJEBRN COc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 ZINC000032124729 569460326 /nfs/dbraw/zinc/46/03/26/569460326.db2.gz BTDIIHIKPAMICX-HNNXBMFYSA-N 0 0 426.538 4.575 40 30 IJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc4c(c3)OCO4)sc2C1 ZINC000032126455 569460341 /nfs/dbraw/zinc/46/03/41/569460341.db2.gz XULKQOHEUSAPCX-ZDUSSCGKSA-N 0 0 441.578 4.626 40 30 IJEBRN N#Cc1ccc(Cn2cc(/C=C3\NC(=S)N(c4ccccc4)C3=O)c3ccccc32)cc1 ZINC000039556391 569481715 /nfs/dbraw/zinc/48/17/15/569481715.db2.gz PNVIPBNKRFBGBV-UCQKPKSFSA-N 0 0 434.524 4.823 40 30 IJEBRN N#Cc1ccc(Nc2cnc([C@H]3CCCN3Cc3ccccc3OC3CCCC3)cn2)cn1 ZINC000585293428 569583097 /nfs/dbraw/zinc/58/30/97/569583097.db2.gz HERGCFWAAYSGHJ-XMMPIXPASA-N 0 0 440.551 5.145 40 30 IJEBRN CC(=CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)NNS(=O)(=O)c1ccc(C)cc1 ZINC000017211522 518473761 /nfs/dbraw/zinc/47/37/61/518473761.db2.gz MGWVZTGJGGIEGJ-JJFYIABZSA-N 0 0 448.759 4.638 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)NCCCCC)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224482403 518778606 /nfs/dbraw/zinc/77/86/06/518778606.db2.gz NTAWTWYGFOOTNG-UHFFFAOYSA-N 0 0 434.989 4.637 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224477931 518778820 /nfs/dbraw/zinc/77/88/20/518778820.db2.gz XCSZKAZVWNNSRH-OAQYLSRUSA-N 0 0 448.588 4.863 40 30 IJEBRN C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)c1 ZINC000224148151 519056497 /nfs/dbraw/zinc/05/64/97/519056497.db2.gz IVNIABIMUNHXHK-UHFFFAOYSA-N 0 0 436.533 4.637 40 30 IJEBRN C=CCc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000041078375 519123531 /nfs/dbraw/zinc/12/35/31/519123531.db2.gz DMPFRTMDPKPLJQ-MJPLJUBVSA-N 0 0 447.466 4.592 40 30 IJEBRN CC(C)N=Nc1nc2c(ccc(Cl)c2N2CCN(C(=O)c3ccccc3)CC2)s1 ZINC000072230156 519445638 /nfs/dbraw/zinc/44/56/38/519445638.db2.gz UPSMWDWQMILJCW-UHFFFAOYSA-N 0 0 427.961 4.720 40 30 IJEBRN CC(C)N=Nc1nc2c(ccc(Cl)c2N2CCN(C(=O)c3ccc(F)cc3)CC2)s1 ZINC000072230226 519446283 /nfs/dbraw/zinc/44/62/83/519446283.db2.gz JLKAIVBZRDZAQD-UHFFFAOYSA-N 0 0 445.951 4.859 40 30 IJEBRN CC(=O)N[C@H](CC(=O)N1CCCS/C1=N\c1ccc(C)c(Cl)c1)c1cccs1 ZINC000040032301 519694825 /nfs/dbraw/zinc/69/48/25/519694825.db2.gz XPCOVKSCAMTTLJ-HLGQQVFSSA-N 0 0 436.002 4.930 40 30 IJEBRN CC(=O)Nc1ccc(/C(C)=N/OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000022194946 519708765 /nfs/dbraw/zinc/70/87/65/519708765.db2.gz PGRGCDDFWRRZBQ-VFCFBJKWSA-N 0 0 429.520 4.615 40 30 IJEBRN COCC/N=C1/Sc2nc3cc(C)cc(C)c3cc2CN1Cc1ccc2c(c1)OCO2 ZINC000012880014 522827984 /nfs/dbraw/zinc/82/79/84/522827984.db2.gz PDQFNCBJIYSXLX-OCOZRVBESA-N 0 0 435.549 4.691 40 30 IJEBRN COc1cc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc(OC)c1OC ZINC000013567859 522923723 /nfs/dbraw/zinc/92/37/23/522923723.db2.gz LDGLHBSGXFHBRS-KRWDZBQOSA-N 0 0 441.911 4.893 40 30 IJEBRN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 ZINC000000986856 524020205 /nfs/dbraw/zinc/02/02/05/524020205.db2.gz QGJHTQOPIBQPNI-MCMRFMRISA-N 0 0 445.544 4.856 40 30 IJEBRN O=C(Oc1ccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1cccnc1 ZINC000012311783 526439168 /nfs/dbraw/zinc/43/91/68/526439168.db2.gz OJQTYGFOONJRQU-OPEKNORGSA-N 0 0 430.342 4.674 40 30 IJEBRN N#C[C@@H](c1nc2ccccc2s1)[C@H](c1ccc(-c2ccccc2)o1)n1[nH]c(=O)cc1N ZINC000011612381 526498699 /nfs/dbraw/zinc/49/86/99/526498699.db2.gz NLJPWWYBZDMHAT-IVZQSRNASA-N 0 0 427.489 4.619 40 30 IJEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(N2CCCCC2)cc1)OCO3 ZINC000035288632 526581745 /nfs/dbraw/zinc/58/17/45/526581745.db2.gz IYRZNRIRAXIURP-UHFFFAOYSA-N 0 0 446.532 4.556 40 30 IJEBRN O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc2c(c1)OCO2 ZINC000008821211 527041070 /nfs/dbraw/zinc/04/10/70/527041070.db2.gz GBBCARHGWMGFND-UUASQNMZSA-N 0 0 426.803 4.979 40 30 IJEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1O ZINC000408533147 555746270 /nfs/dbraw/zinc/74/62/70/555746270.db2.gz PWKYMKSOZOEAFA-YBEGLDIGSA-N 0 0 433.327 4.753 40 30 IJEBRN COc1cc(Br)c(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC ZINC000408534331 555750841 /nfs/dbraw/zinc/75/08/41/555750841.db2.gz VDVXOCZVZHORKC-MFOYZWKCSA-N 0 0 433.327 4.666 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)SC1=S ZINC000408571836 555915316 /nfs/dbraw/zinc/91/53/16/555915316.db2.gz CTABLWSXOHYNCY-UYRXBGFRSA-N 0 0 438.574 4.708 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(CC)cc2)SC1=S ZINC000408578813 555918919 /nfs/dbraw/zinc/91/89/19/555918919.db2.gz ZJYJINIETAHOLD-ZHZULCJRSA-N 0 0 438.574 4.654 40 30 IJEBRN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1cc([N+](=O)[O-])ccc1C ZINC000408589809 555946874 /nfs/dbraw/zinc/94/68/74/555946874.db2.gz MZBFUAZHLYXKFO-SRZZPIQSSA-N 0 0 438.400 4.573 40 30 IJEBRN COc1ccc(Br)cc1/C=N/N=C\c1cc(Br)ccc1OC ZINC000005125245 556033232 /nfs/dbraw/zinc/03/32/32/556033232.db2.gz MVRYYCAVXIEBDR-KFSYKRRRSA-N 0 0 426.108 4.682 40 30 IJEBRN CNC(=S)N/N=C(\C)CCCCCCCCCCCC/C(C)=N/NC(=S)NC ZINC000008618744 556193271 /nfs/dbraw/zinc/19/32/71/556193271.db2.gz CNOQEBHOYFFNSW-GJHDBBOXSA-N 0 0 428.716 4.607 40 30 IJEBRN COc1ccc(OC)c(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c1 ZINC000408755556 556238253 /nfs/dbraw/zinc/23/82/53/556238253.db2.gz QTBYZWMYZOZDOZ-YVLHZVERSA-N 0 0 447.354 4.975 40 30 IJEBRN C#CCOc1c(Br)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC ZINC000009197256 556255287 /nfs/dbraw/zinc/25/52/87/556255287.db2.gz AOOQCEPLMICNKQ-LSHDLFTRSA-N 0 0 442.140 4.900 40 30 IJEBRN COc1cccc(CN=Nc2nnc(N=NCc3cccc(OC)c3)c3ccccc32)c1 ZINC000031669980 556525496 /nfs/dbraw/zinc/52/54/96/556525496.db2.gz GVQNNORKOGKFBX-YXHOTNNGSA-N 0 0 426.480 4.539 40 30 IJEBRN NC(=S)C(=S)NC=C(c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1 ZINC000033898064 556568937 /nfs/dbraw/zinc/56/89/37/556568937.db2.gz GPWDQLPNRCSALJ-DHDCSXOGSA-N 0 0 445.418 4.521 40 30 IJEBRN CC(=O)/N=C1\NC(=O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)S1 ZINC000016138776 556585321 /nfs/dbraw/zinc/58/53/21/556585321.db2.gz ODCVTCOXYSRJHZ-OCKHKDLRSA-N 0 0 427.888 4.589 40 30 IJEBRN CCOc1ccc(Cl)cc1C=Nn1cnnc1N=NCc1cc(Cl)ccc1OCC ZINC000016692109 556627370 /nfs/dbraw/zinc/62/73/70/556627370.db2.gz RATYBPBHQASPQA-CVYQTCDWSA-N 0 0 447.326 4.711 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)N(C)c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224479861 556628653 /nfs/dbraw/zinc/62/86/53/556628653.db2.gz RWGKZUWFPSLFHB-UHFFFAOYSA-N 0 0 434.561 4.649 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)N2CCc3ccccc32)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224480022 556629026 /nfs/dbraw/zinc/62/90/26/556629026.db2.gz JOBYWFFJMAWCCB-UHFFFAOYSA-N 0 0 446.572 4.575 40 30 IJEBRN C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224780872 556651506 /nfs/dbraw/zinc/65/15/06/556651506.db2.gz HLHLAOPLEXIGRP-UHFFFAOYSA-N 0 0 438.505 4.864 40 30 IJEBRN C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224943767 556668072 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4.601 40 30 IJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(C)C)c(OC)c2)S1 ZINC000408857337 556871112 /nfs/dbraw/zinc/87/11/12/556871112.db2.gz NULMZADBJATROT-MTJSOVHGSA-N 0 0 426.538 4.939 40 30 IJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S1 ZINC000408868972 556874062 /nfs/dbraw/zinc/87/40/62/556874062.db2.gz QULNRCPQLKWISW-WQRHYEAKSA-N 0 0 446.370 4.724 40 30 IJEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccccc1 ZINC000408891521 556879050 /nfs/dbraw/zinc/87/90/50/556879050.db2.gz RWBICJSUCURBBO-BUVRLJJBSA-N 0 0 444.940 4.630 40 30 IJEBRN COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OC ZINC000408895381 556880915 /nfs/dbraw/zinc/88/09/15/556880915.db2.gz HFQPFCJIIGFJBV-UHFFFAOYSA-N 0 0 446.341 4.510 40 30 IJEBRN CCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408907884 556886751 /nfs/dbraw/zinc/88/67/51/556886751.db2.gz PVVGIXNBBFPJMQ-JRLDGGGSSA-N 0 0 445.338 4.860 40 30 IJEBRN CCOCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2Cl)S/C1=N/c1ccccc1 ZINC000408930160 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Cc1cccc(CN2C(=O)N/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)c1 ZINC000409240224 569287462 /nfs/dbraw/zinc/28/74/62/569287462.db2.gz KBWMQMRXXMURFI-AFUMVMLFSA-N 0 0 446.510 4.963 40 30 IJEBRN Cc1cc2nc3s/c(=C\c4ccc(OCc5ccccc5C#N)cc4)c(=O)n3c2cc1C ZINC000409393140 569287621 /nfs/dbraw/zinc/28/76/21/569287621.db2.gz PEUTWAUVPPORNI-CFRMEGHHSA-N 0 0 437.524 4.524 40 30 IJEBRN CCOC(=O)CSC(=Nc1ccccc1)Nc1ccccc1SCC(=O)OCC ZINC000008863577 569291522 /nfs/dbraw/zinc/29/15/22/569291522.db2.gz CKZQQDUVOJBILF-UHFFFAOYSA-N 0 0 432.567 4.738 40 30 IJEBRN Cc1nn(Cc2ccccc2)c(Cl)c1C=NN1C(=S)N=NC1c1cccc(Cl)c1 ZINC000009464238 569296609 /nfs/dbraw/zinc/29/66/09/569296609.db2.gz IIEKDIUCCMGUMT-FOKLQQMPSA-N 0 0 443.363 4.976 40 30 IJEBRN C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000070691826 569315423 /nfs/dbraw/zinc/31/54/23/569315423.db2.gz YLZUMNXGXFXZNQ-QVRPJPALSA-N 0 0 428.613 4.893 40 30 biogenic IJEBRN 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O=C1c2ccccc2O[P@@](=O)(OCC(F)(F)F)OC1(C(F)(F)F)C(F)(F)F ZINC000073276068 527135813 /nfs/dbraw/zinc/13/58/13/527135813.db2.gz DHHJASLDCULVPB-HHHXNRCGSA-N 0 0 432.131 4.829 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)SC1=S ZINC000034707266 555507330 /nfs/dbraw/zinc/50/73/30/555507330.db2.gz DWKRHTXUFUCPNH-BKUYFWCQSA-N 0 0 448.569 4.863 40 30 IJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(F)ccc1C ZINC000035131689 555844133 /nfs/dbraw/zinc/84/41/33/555844133.db2.gz UOFJXEOLCJXXED-UHFFFAOYSA-N 0 0 440.544 4.838 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3CC)cc2)SC1=S ZINC000408571222 555914821 /nfs/dbraw/zinc/91/48/21/555914821.db2.gz AJEOPFUGYMJPPH-ZHZULCJRSA-N 0 0 438.574 4.654 40 30 IJEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2cc(C)cc(C)c2)SC1=S ZINC000408573158 555915312 /nfs/dbraw/zinc/91/53/12/555915312.db2.gz IOINIAZNQUQSDI-MOSHPQCFSA-N 0 0 438.574 4.708 40 30 IJEBRN CCOc1ccc(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)cc1 ZINC000408576721 555927309 /nfs/dbraw/zinc/92/73/09/555927309.db2.gz ZRRQUQNOSWQLQB-UHFFFAOYSA-N 0 0 427.456 4.565 40 30 IJEBRN CC(C)COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br ZINC000408602361 555970969 /nfs/dbraw/zinc/97/09/69/555970969.db2.gz MWCJEYXVKVANDO-DJKKODMXSA-N 0 0 437.250 4.746 40 30 IJEBRN COc1ccc(C(=O)c2nn(-c3ccccc3)/c(=N\N=C\c3ccccc3Cl)s2)cc1 ZINC000004712312 556007294 /nfs/dbraw/zinc/00/72/94/556007294.db2.gz FKPCVMYIRZUTOB-PZGDPEPUSA-N 0 0 448.935 4.762 40 30 IJEBRN Cc1cc(C=NNc2nc3ccccc3n2C)c(C)n1-c1ccccc1C(=O)OC(C)C ZINC000408662331 556042997 /nfs/dbraw/zinc/04/29/97/556042997.db2.gz RHTOUEZIRJFOJS-CVKSISIWSA-N 0 0 429.524 4.992 40 30 IJEBRN CCn1c2ccccc2nc1NN=Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2OC)c1C ZINC000408692472 556095795 /nfs/dbraw/zinc/09/57/95/556095795.db2.gz NDSIAJMGSSYJHP-ZVHZXABRSA-N 0 0 432.484 4.827 40 30 IJEBRN CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(CC)cc1 ZINC000408710252 556117247 /nfs/dbraw/zinc/11/72/47/556117247.db2.gz UZAOYTCYTPVKMH-UHFFFAOYSA-N 0 0 437.584 4.594 40 30 IJEBRN CCCOc1ccc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc1OCC ZINC000408725521 556155789 /nfs/dbraw/zinc/15/57/89/556155789.db2.gz JOXZUWLEMQDDIN-JFLMPSFJSA-N 0 0 428.488 4.756 40 30 IJEBRN CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000408729135 556169929 /nfs/dbraw/zinc/16/99/29/556169929.db2.gz XWTZTBKJJFLLAW-DQXSBBCTSA-N 0 0 443.502 4.764 40 30 IJEBRN COc1ccc(OC)c(NC(=O)CCCC(=O)[C@@H](C#N)c2c(Cl)cccc2Cl)c1 ZINC000008655375 556196835 /nfs/dbraw/zinc/19/68/35/556196835.db2.gz NUJRWHRYJITYOR-CQSZACIVSA-N 0 0 435.307 4.996 40 30 IJEBRN O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cccc(Br)c1 ZINC000408751817 556235378 /nfs/dbraw/zinc/23/53/78/556235378.db2.gz CDQCLWTYPQBKFM-VGOFMYFVSA-N 0 0 438.690 4.902 40 30 IJEBRN C=CCN(c1ccc(C(=O)NCc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 ZINC000224374043 556621907 /nfs/dbraw/zinc/62/19/07/556621907.db2.gz SQOOUUSFYALXQW-UHFFFAOYSA-N 0 0 440.952 4.651 40 30 IJEBRN C=CCN(c1ccc(C(=O)Nc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 ZINC000224369924 556621937 /nfs/dbraw/zinc/62/19/37/556621937.db2.gz TZESRJYTQSCYES-UHFFFAOYSA-N 0 0 426.925 4.974 40 30 IJEBRN C=CCN(c1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 ZINC000224376546 556621978 /nfs/dbraw/zinc/62/19/78/556621978.db2.gz QRVLCKUTLDWKKU-RUZDIDTESA-N 0 0 446.572 4.875 40 30 IJEBRN C=CCN(Cc1ccc(C(=O)NC2CCCCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224474153 556628679 /nfs/dbraw/zinc/62/86/79/556628679.db2.gz YTZGWXUIRCNVMT-UHFFFAOYSA-N 0 0 440.609 4.906 40 30 IJEBRN C=CCN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224798103 556650674 /nfs/dbraw/zinc/65/06/74/556650674.db2.gz XTDCLPBSHFFMOM-UHFFFAOYSA-N 0 0 425.506 4.877 40 30 IJEBRN COc1ccc(Br)cc1/C=N\N=C/c1cc(Br)ccc1OC ZINC000016979982 556652022 /nfs/dbraw/zinc/65/20/22/556652022.db2.gz MVRYYCAVXIEBDR-QJUDHZBZSA-N 0 0 426.108 4.682 40 30 IJEBRN O=S(=O)([N-]c1ncccn1)c1ccc(/N=C/c2c3ccccc3nc3ccccc23)cc1 ZINC000017130864 556669144 /nfs/dbraw/zinc/66/91/44/556669144.db2.gz RUOZKQJWZHJYMO-JVWAILMASA-N 0 0 439.500 4.729 40 30 IJEBRN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)Oc1ccccc1 ZINC000013850628 556746310 /nfs/dbraw/zinc/74/63/10/556746310.db2.gz SACSPWUQEPWFCG-KRWDZBQOSA-N 0 0 438.553 4.734 40 30 IJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)S2)cc1 ZINC000408774394 556848127 /nfs/dbraw/zinc/84/81/27/556848127.db2.gz VQNXIDMAOMGDEA-UNOMPAQXSA-N 0 0 448.460 4.682 40 30 IJEBRN CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)c2ccccc21 ZINC000408813233 556861391 /nfs/dbraw/zinc/86/13/91/556861391.db2.gz OVUXUAJTEKBNQT-BKUYFWCQSA-N 0 0 433.533 4.713 40 30 IJEBRN O=C(COc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1)NC[C@H]1CCCO1 ZINC000408809256 556861830 /nfs/dbraw/zinc/86/18/30/556861830.db2.gz NQSHYVLVSIHNMA-GKZBKZLQSA-N 0 0 430.504 4.904 40 30 IJEBRN C=CCOc1ccc(/C=C2\C(=O)N([C@@H](C)c3ccccc3)C(C)=C2C(=O)OC)cc1OC ZINC000408891877 556881374 /nfs/dbraw/zinc/88/13/74/556881374.db2.gz DNLLHZVASOWSKT-SZHLLGMXSA-N 0 0 433.504 4.694 40 30 IJEBRN CCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC ZINC000408897362 556883145 /nfs/dbraw/zinc/88/31/45/556883145.db2.gz MUVVLNHDRBYESO-UHFFFAOYSA-N 0 0 439.552 4.544 40 30 IJEBRN CCOc1ccc(/C=N/c2cc(C(=O)OC)ccc2Cl)cc1I ZINC000408904545 556883907 /nfs/dbraw/zinc/88/39/07/556883907.db2.gz LFKQPFTZSFSJRO-KEBDBYFISA-N 0 0 443.668 4.881 40 30 IJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)cc1 ZINC000408912146 556886306 /nfs/dbraw/zinc/88/63/06/556886306.db2.gz MCVGBULXRVVQMD-LPCFMYKTSA-N 0 0 438.549 4.815 40 30 IJEBRN C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC)C3=C2C(=O)CCC3)cc1OCC ZINC000408926411 556892166 /nfs/dbraw/zinc/89/21/66/556892166.db2.gz UIBHHAPOONWOJI-UHFFFAOYSA-N 0 0 433.548 4.921 40 30 IJEBRN O=[N+]([O-])c1ccc(Oc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)c([N+](=O)[O-])c1 ZINC000408931294 556894760 /nfs/dbraw/zinc/89/47/60/556894760.db2.gz JQEVYSQDQVYGKI-LFVJCYFKSA-N 0 0 448.435 4.883 40 30 IJEBRN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OC(C)C ZINC000408931319 556894843 /nfs/dbraw/zinc/89/48/43/556894843.db2.gz JXNJTDGQTZFPDI-OEAKJJBVSA-N 0 0 433.346 4.832 40 30 IJEBRN COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000408938790 556896116 /nfs/dbraw/zinc/89/61/16/556896116.db2.gz SGHNKWNCJZSSTD-ISSOZRQYSA-N 0 0 437.565 4.546 40 30 IJEBRN CC/N=C1/S/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C(=O)N1CC ZINC000408932630 556896144 /nfs/dbraw/zinc/89/61/44/556896144.db2.gz YKGKHOTVKZUTLH-AXMBFVIUSA-N 0 0 427.364 4.559 40 30 IJEBRN CCOc1cc(/C=N/O)cc(I)c1OCc1cc(C)cc(C)c1 ZINC000408942207 556897533 /nfs/dbraw/zinc/89/75/33/556897533.db2.gz YDPFWDIJPLKDRG-KEBDBYFISA-N 0 0 425.266 4.694 40 30 IJEBRN COC(=O)c1ccc(/C(C)=N/N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000408972457 556902827 /nfs/dbraw/zinc/90/28/27/556902827.db2.gz CAGXTDJTWIXSCT-KWKULGJVSA-N 0 0 441.531 4.549 40 30 IJEBRN C=CCOc1ccc([C@@H]2Nc3c(sc(=S)n3-c3ccccc3)C(=O)N2)cc1OC ZINC000408977343 556906864 /nfs/dbraw/zinc/90/68/64/556906864.db2.gz WWOBTWQTOKAIBE-GOSISDBHSA-N 0 0 425.535 4.696 40 30 IJEBRN O=C(CSc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-])Nc1ccccc1 ZINC000408990938 556911349 /nfs/dbraw/zinc/91/13/49/556911349.db2.gz MBVFPYBROOUNND-UHFFFAOYSA-N 0 0 444.468 4.788 40 30 IJEBRN C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC ZINC000409034603 556928143 /nfs/dbraw/zinc/92/81/43/556928143.db2.gz HRLQZVFREMQDSP-AQTBWJFISA-N 0 0 428.941 4.908 40 30 IJEBRN C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OCC ZINC000409035089 556928566 /nfs/dbraw/zinc/92/85/66/556928566.db2.gz IURQZEPLOWITIX-HKWRFOASSA-N 0 0 438.549 4.653 40 30 IJEBRN Cc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000409037399 556928982 /nfs/dbraw/zinc/92/89/82/556928982.db2.gz NLDPWEYJCPMTNX-KTZMUZOWSA-N 0 0 426.292 4.716 40 30 IJEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O ZINC000409047482 556931583 /nfs/dbraw/zinc/93/15/83/556931583.db2.gz NYSDVIGQARVFNF-WOJGMQOQSA-N 0 0 446.297 4.837 40 30 IJEBRN O=[N+]([O-])c1ccc(COc2ccccc2/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1 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557130016 /nfs/dbraw/zinc/13/00/16/557130016.db2.gz YBLLQEQPTQRKAP-IBGZPJMESA-N 0 0 432.636 4.571 40 30 IJEBRN CCOc1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)CO)s2)cc1 ZINC000002727526 557130234 /nfs/dbraw/zinc/13/02/34/557130234.db2.gz CEPOJZAODCHUDO-HXUWFJFHSA-N 0 0 446.663 4.961 40 30 IJEBRN C=CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OC ZINC000006136349 557146143 /nfs/dbraw/zinc/14/61/43/557146143.db2.gz WNGHDOWKPHPDES-SFQUDFHCSA-N 0 0 445.338 4.914 40 30 IJEBRN CCC1N=NC(=S)N1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000008790696 557173895 /nfs/dbraw/zinc/17/38/95/557173895.db2.gz MQUIVEBIESMEKC-LSHDLFTRSA-N 0 0 437.352 4.906 40 30 IJEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccc1 ZINC000009448596 557188432 /nfs/dbraw/zinc/18/84/32/557188432.db2.gz PFARKANGONEGRV-UHFFFAOYSA-N 0 0 443.370 4.933 40 30 IJEBRN CCCCn1cc(CN2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)n1 ZINC000585294275 557234310 /nfs/dbraw/zinc/23/43/10/557234310.db2.gz PFPUZMRKEXQIGM-DEOSSOPVSA-N 0 0 444.587 4.828 40 30 IJEBRN C[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc(Br)cc3)sc2C1 ZINC000000827132 557266343 /nfs/dbraw/zinc/26/63/43/557266343.db2.gz CWCQMQMWKKMDHX-JTQLQIEISA-N 0 0 434.384 4.634 40 30 IJEBRN CCc1cc2cc3c(cc2nc1SCC(=O)Nc1sc(C)c(C)c1C#N)OCCO3 ZINC000013503641 557338968 /nfs/dbraw/zinc/33/89/68/557338968.db2.gz SBGRPOVKZXPUJW-UHFFFAOYSA-N 0 0 439.562 4.849 40 30 IJEBRN N#Cc1ccc([C@H](c2nnnn2C2CCCC2)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000004968310 557416567 /nfs/dbraw/zinc/41/65/67/557416567.db2.gz RLRWNJQOIRCHKJ-RUZDIDTESA-N 0 0 426.568 4.704 40 30 IJEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cccc(C)c1 ZINC000014082172 557419035 /nfs/dbraw/zinc/41/90/35/557419035.db2.gz CLVMRCDQUMNINW-UHFFFAOYSA-N 0 0 443.916 4.732 40 30 IJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1Cl ZINC000014133386 557422048 /nfs/dbraw/zinc/42/20/48/557422048.db2.gz UZGSUMFYVAAZEG-UHFFFAOYSA-N 0 0 442.972 4.990 40 30 IJEBRN Cc1cc(C)nc(NC(=NC(=S)Nc2ccccc2)NCCc2c[nH]c3ccccc23)n1 ZINC000014158072 557427780 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biogenic,in-vitro IJEBRN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccc(C)cc2C)cc1 ZINC000002086032 568789660 /nfs/dbraw/zinc/78/96/60/568789660.db2.gz RDASRTGSMQRGLR-XMMPIXPASA-N 0 0 427.504 4.780 40 30 IJEBRN C=CCOc1ccccc1/C=C1\SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000008821259 568816821 /nfs/dbraw/zinc/81/68/21/568816821.db2.gz JINCJJRZZYAXIK-QNGOZBTKSA-N 0 0 441.574 4.713 40 30 IJEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2ccccc2)C1 ZINC000019015774 568853023 /nfs/dbraw/zinc/85/30/23/568853023.db2.gz VGNSAVIZJIJNON-NDEPHWFRSA-N 0 0 439.559 4.516 40 30 IJEBRN C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 ZINC000020062723 568855489 /nfs/dbraw/zinc/85/54/89/568855489.db2.gz KPZRSDUOETZLJL-UHFFFAOYSA-N 0 0 448.972 4.578 40 30 IJEBRN N#Cc1c(N)nc(SCc2ccc(Br)cc2)nc1Cc1ccc(F)cc1 ZINC000223679700 568876140 /nfs/dbraw/zinc/87/61/40/568876140.db2.gz BIUMHRZFRWBLBX-UHFFFAOYSA-N 0 0 429.318 4.715 40 30 IJEBRN N#Cc1c(N)nc(SCc2ccc(Br)cc2)nc1Cc1cccc(F)c1 ZINC000223677749 568876153 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ZINC000028182633 569408744 /nfs/dbraw/zinc/40/87/44/569408744.db2.gz ULKGSAOFRFRGGS-JJFYIABZSA-N 0 0 435.476 4.536 40 30 IJEBRN CC1=C[C@@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000030882042 291388985 /nfs/dbraw/zinc/38/89/85/291388985.db2.gz BYIKWNLCUOFOJZ-GSDHBNRESA-N 0 0 443.591 4.849 40 30 biogenic,in-vitro IJEBRN CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 ZINC000030882118 291389011 /nfs/dbraw/zinc/38/90/11/291389011.db2.gz IUKFSWFSARXIDE-VABKMULXSA-N 0 0 430.552 4.566 40 30 biogenic,in-vitro IJEBRN C#CCOc1ccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc1OC ZINC000013995345 518329012 /nfs/dbraw/zinc/32/90/12/518329012.db2.gz RJGDGDDDFRFOAS-HXOBKFHXSA-N 0 0 447.560 4.673 40 30 IJEBRN C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224733208 518805219 /nfs/dbraw/zinc/80/52/19/518805219.db2.gz HVVUQXSTQGOIFO-UHFFFAOYSA-N 0 0 445.176 4.901 40 30 IJEBRN C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)c2ccccc2)=N1 ZINC000057401533 518857866 /nfs/dbraw/zinc/85/78/66/518857866.db2.gz VZEMEWRQEPPIFI-UHFFFAOYSA-N 0 0 444.354 4.615 40 30 IJEBRN C=CCOc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)cc1 ZINC000225917557 519037752 /nfs/dbraw/zinc/03/77/52/519037752.db2.gz ITFZZXWVWBFGED-UHFFFAOYSA-N 0 0 443.368 4.637 40 30 IJEBRN CC(C)CCOc1ccc(C=NN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 ZINC000009386964 519673032 /nfs/dbraw/zinc/67/30/32/519673032.db2.gz RQZBLBOSPYVVMO-XHEHIBSSSA-N 0 0 445.466 4.514 40 30 IJEBRN CC(=O)N[C@@H](CC(=O)N1CCCS/C1=N/c1ccc(C)c(Cl)c1)c1cccs1 ZINC000102842348 519683272 /nfs/dbraw/zinc/68/32/72/519683272.db2.gz XPCOVKSCAMTTLJ-OLRQPGBRSA-N 0 0 436.002 4.930 40 30 IJEBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000026456552 520812609 /nfs/dbraw/zinc/81/26/09/520812609.db2.gz OFNCTGFGWDRLEC-OSPHWJPCSA-N 0 0 443.478 4.814 40 30 IJEBRN CCc1ccc(N2C(=O)C[C@H](c3ccc(OC)c(OC)c3OC)C3=C2CCCC3=O)cc1 ZINC000013567912 523962760 /nfs/dbraw/zinc/96/27/60/523962760.db2.gz GYKLAVYHGZDAKP-LJQANCHMSA-N 0 0 435.520 4.802 40 30 IJEBRN Cc1cc(C)c2cc(C#N)c(NCCNC(=O)Nc3ccccc3C(F)(F)F)nc2c1 ZINC000035311133 524350044 /nfs/dbraw/zinc/35/00/44/524350044.db2.gz RVDJBLRDOWUGDC-UHFFFAOYSA-N 0 0 427.430 4.976 40 30 IJEBRN Cc1cc(C)c2nc(NCCCNC(=O)c3ccc(Br)cc3)c(C#N)cc2c1 ZINC000035313083 524351699 /nfs/dbraw/zinc/35/16/99/524351699.db2.gz UJXHDVFGZKQKSB-UHFFFAOYSA-N 0 0 437.341 4.718 40 30 IJEBRN COc1ccc([C@@H]2CCCCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)c(OC)c1OC ZINC000001736994 525242104 /nfs/dbraw/zinc/24/21/04/525242104.db2.gz LJKJWFJQJNILFK-AZUAARDMSA-N 0 0 434.554 4.843 40 30 IJEBRN Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccccc3F)c([N+](=O)[O-])c2)c(C)c1 ZINC000020755754 525302354 /nfs/dbraw/zinc/30/23/54/525302354.db2.gz JXNPPULTYHGQLR-YDZHTSKRSA-N 0 0 442.472 4.598 40 30 IJEBRN O=C1CC(c2cccs2)CC(=O)C1=C1N(Cc2ccccc2)CCN1Cc1ccccc1 ZINC000020800773 526962179 /nfs/dbraw/zinc/96/21/79/526962179.db2.gz SXRCYWUXRUVTOR-UHFFFAOYSA-N 0 0 442.584 4.993 40 30 IJEBRN O=[N+]([O-])c1ccc(/C=N/C(/N=C/c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000103676088 527344977 /nfs/dbraw/zinc/34/49/77/527344977.db2.gz QZVYSEWLBUKSNA-MSKUYSOUSA-N 0 0 433.380 4.648 40 30 IJEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1F ZINC000034857441 555510323 /nfs/dbraw/zinc/51/03/23/555510323.db2.gz WBQNJJHPJFILSG-UHFFFAOYSA-N 0 0 441.557 4.647 40 30 IJEBRN C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc32)cc1OCC ZINC000408571141 555914830 /nfs/dbraw/zinc/91/48/30/555914830.db2.gz NTMXQLKOBDJNKI-QGZVFWFLSA-N 0 0 443.297 4.750 40 30 IJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc(C(C)C)cc3)c2c1 ZINC000035164835 555942401 /nfs/dbraw/zinc/94/24/01/555942401.db2.gz ZDMVOIYWMZPOKH-DEOSSOPVSA-N 0 0 432.520 4.827 40 30 IJEBRN N#Cc1ccccc1CO/N=C/c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12 ZINC000408594546 555960754 /nfs/dbraw/zinc/96/07/54/555960754.db2.gz IGFIMFGFMZIWJL-CCVNUDIWSA-N 0 0 426.451 4.841 40 30 IJEBRN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000408738218 556199887 /nfs/dbraw/zinc/19/98/87/556199887.db2.gz QOKSCGVTZKDCLC-MNVTYAKESA-N 0 0 431.448 4.848 40 30 IJEBRN N#CCCN(C(=O)CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1ccccc1 ZINC000008820479 556220395 /nfs/dbraw/zinc/22/03/95/556220395.db2.gz NIOSPEVSQUIKAM-NHGYFMBTSA-N 0 0 447.585 4.781 40 30 IJEBRN O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccc(Cl)cc1 ZINC000408749983 556227158 /nfs/dbraw/zinc/22/71/58/556227158.db2.gz VTQGCSQFGIKJTH-NTEUORMPSA-N 0 0 440.693 4.836 40 30 IJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccccc1F ZINC000408748478 556230268 /nfs/dbraw/zinc/23/02/68/556230268.db2.gz AUDOANITNWTDRZ-VROXFSQNSA-N 0 0 430.823 4.816 40 30 IJEBRN C#CCOc1c(CC=C)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC ZINC000408753180 556233137 /nfs/dbraw/zinc/23/31/37/556233137.db2.gz FAGJAMICIAKLEN-JWGURIENSA-N 0 0 432.545 4.890 40 30 IJEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(Cl)c(Cl)c2Cl)nc1 ZINC000009836799 556312755 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C=CCN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224882176 556659665 /nfs/dbraw/zinc/65/96/65/556659665.db2.gz WKZHNIWKILPIJA-UHFFFAOYSA-N 0 0 430.751 4.801 40 30 IJEBRN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000169928138 556690025 /nfs/dbraw/zinc/69/00/25/556690025.db2.gz KNKMTNZWWCINCI-NRFANRHFSA-N 0 0 443.927 4.742 40 30 IJEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(Cl)c1 ZINC000169886876 556690546 /nfs/dbraw/zinc/69/05/46/556690546.db2.gz IATQKXYKCUUSPY-BUVRLJJBSA-N 0 0 444.940 4.630 40 30 IJEBRN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000822778 556699765 /nfs/dbraw/zinc/69/97/65/556699765.db2.gz HIGDJVPBZLEGNF-UUOWRZLLSA-N 0 0 446.503 4.908 40 30 IJEBRN NC1=C(C(F)(F)F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)O1 ZINC000001073610 556750027 /nfs/dbraw/zinc/75/00/27/556750027.db2.gz XSSRILYYGUCXKA-KBXCAEBGSA-N 0 0 430.382 4.842 40 30 IJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)S2)cc1 ZINC000408763412 556829225 /nfs/dbraw/zinc/82/92/25/556829225.db2.gz OBUVSNCATZZFRE-PDGQHHTCSA-N 0 0 430.371 4.969 40 30 IJEBRN C#CCOc1c(Cl)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC ZINC000408781192 556853848 /nfs/dbraw/zinc/85/38/48/556853848.db2.gz BHWVXUUWDAFPPW-CBIIRDDDSA-N 0 0 442.968 4.913 40 30 IJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000408794416 556856957 /nfs/dbraw/zinc/85/69/57/556856957.db2.gz SFNLWDFIGFRNIR-NRFANRHFSA-N 0 0 442.427 4.596 40 30 IJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000408794420 556856975 /nfs/dbraw/zinc/85/69/75/556856975.db2.gz SFNLWDFIGFRNIR-OAQYLSRUSA-N 0 0 442.427 4.596 40 30 IJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC ZINC000408816580 556863537 /nfs/dbraw/zinc/86/35/37/556863537.db2.gz JVPRMAVIPACPHN-UYRXBGFRSA-N 0 0 442.924 4.651 40 30 IJEBRN C=CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1OCC ZINC000408844840 556868572 /nfs/dbraw/zinc/86/85/72/556868572.db2.gz POMCKACLEGIJMF-HSZRJFAPSA-N 0 0 445.515 4.782 40 30 IJEBRN Cn1c2ccc(/C=C3/S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)cc2n(C)c1=O ZINC000408860725 556872461 /nfs/dbraw/zinc/87/24/61/556872461.db2.gz CPLRVNHPSYTZET-CWFNPDHMSA-N 0 0 446.576 4.814 40 30 IJEBRN O=C(Oc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Cl)c1ccccc1 ZINC000408894944 556880542 /nfs/dbraw/zinc/88/05/42/556880542.db2.gz LEKVGWGUVXNFDE-AUEPDCJTSA-N 0 0 431.235 4.962 40 30 IJEBRN O=C(Oc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000408895619 556880853 /nfs/dbraw/zinc/88/08/53/556880853.db2.gz NRHYPGIRBUVVAE-WSDLNYQXSA-N 0 0 440.799 4.822 40 30 IJEBRN C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C(=O)N1C ZINC000408929604 556893902 /nfs/dbraw/zinc/89/39/02/556893902.db2.gz LLSHHUQDDDZIHZ-HZMZRVLWSA-N 0 0 431.355 4.868 40 30 IJEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1cccc(F)c1 ZINC000408938055 556897191 /nfs/dbraw/zinc/89/71/91/556897191.db2.gz KGUKNOIGFFAUMO-LZYBPNLTSA-N 0 0 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