smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1C ZINC000001213103 557120464 /nfs/dbraw/zinc/12/04/64/557120464.db2.gz FQWZRCKBUMWJMY-YBFXNURJSA-N 0 1 427.416 2.908 40 10 IFCBMN CN1CCN(c2ccc(CNC(=O)c3ccc(I)cc3)cc2)CC1 ZINC000216931986 557162447 /nfs/dbraw/zinc/16/24/47/557162447.db2.gz HWOLVHBMCSKXTP-UHFFFAOYSA-N 0 1 435.309 2.973 40 10 IFCBMN NC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21 ZINC000107699003 569250941 /nfs/dbraw/zinc/25/09/41/569250941.db2.gz YQLCCFDHOVQIIE-LZYBPNLTSA-N 0 1 438.896 2.611 40 10 IFCBMN CCOC(=O)COc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)cc1OC ZINC000033705917 569259582 /nfs/dbraw/zinc/25/95/82/569259582.db2.gz NTZNHRFVRYLXSK-MHWRWJLKSA-N 0 1 430.844 2.752 40 10 IFCBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1O[C@@H](C)C(=O)OC ZINC000034745966 569260033 /nfs/dbraw/zinc/26/00/33/569260033.db2.gz XWTTZLZQSBKGDU-CCNLRRDASA-N 0 1 436.464 2.825 40 10 IFCBMN COc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000107945855 569260658 /nfs/dbraw/zinc/26/06/58/569260658.db2.gz RBSBTIGFPDQABW-MHWRWJLKSA-N 0 1 425.441 2.559 40 10 IFCBMN CC1=NN(c2ccccc2)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1 ZINC000408527538 555718112 /nfs/dbraw/zinc/71/81/12/555718112.db2.gz DQBHAFJVZKBFMC-VKAVYKQESA-N 0 1 431.500 2.739 40 10 IFCBMN Cc1c(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000015304238 556517487 /nfs/dbraw/zinc/51/74/87/556517487.db2.gz RLHWRNNKWKLLFL-AQTBWJFISA-N 0 1 447.520 2.537 40 10 IFCBMN CC(=O)N1CCCc2cc([C@@H](O)CN3CCN(c4ccc5c(c4)OCCO5)CC3)ccc21 ZINC000019017792 556692468 /nfs/dbraw/zinc/69/24/68/556692468.db2.gz YLXBOEWHXPGZSR-QHCPKHFHSA-N 0 1 437.540 2.613 40 10 IFCBMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000408767012 556829953 /nfs/dbraw/zinc/82/99/53/556829953.db2.gz YIAJLJLVUKAODP-UHFFFAOYSA-N 0 1 447.407 2.939 40 10 IFCBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)ccc1O ZINC000409099701 556954680 /nfs/dbraw/zinc/95/46/80/556954680.db2.gz SEFIAFIZSASKOL-NTEUORMPSA-N 0 1 428.466 2.639 40 10 IFCBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)C(=O)NC2=S)cc1 ZINC000409131474 556963405 /nfs/dbraw/zinc/96/34/05/556963405.db2.gz INQDIMANUBHMTL-SFQUDFHCSA-N 0 1 425.485 2.802 40 10 IFCBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)C(=O)NC2=S)c1 ZINC000409126767 556965620 /nfs/dbraw/zinc/96/56/20/556965620.db2.gz PFBYOUIZUFZENB-SFQUDFHCSA-N 0 1 425.485 2.802 40 10 IFCBMN Cc1ccc(NC(=O)COc2ccc(Cl)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1 ZINC000409249876 557030190 /nfs/dbraw/zinc/03/01/90/557030190.db2.gz IZKHNSUXONJINQ-UHFFFAOYSA-N 0 1 427.844 2.724 40 10 IFCBMN CN1CCN(c2ccc(CNS(=O)(=O)Cc3ccc(Br)cc3)cc2)CC1 ZINC000216949016 557164983 /nfs/dbraw/zinc/16/49/83/557164983.db2.gz HULHDDLFWDJVFC-UHFFFAOYSA-N 0 1 438.391 2.821 40 10 IFCBMN COc1ccc(C=C2SC(=S)N(CCCC(=O)NCCc3cnc[nH]3)C2=O)cc1 ZINC000033543458 557410216 /nfs/dbraw/zinc/41/02/16/557410216.db2.gz GCTTUJZYYFSUNX-BOPFTXTBSA-N 0 1 430.555 2.759 40 10 IFCBMN C#CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I ZINC000033748419 569259771 /nfs/dbraw/zinc/25/97/71/569259771.db2.gz IPJBUZLSQJQJFY-PTNGSMBKSA-N 0 1 444.228 2.765 40 10 IFCBMN CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Br ZINC000108179802 569260786 /nfs/dbraw/zinc/26/07/86/569260786.db2.gz LYLYVMRTEDVLKY-GDNBJRDFSA-N 0 1 445.269 2.852 40 10 IFCBMN COC(=O)[C@H](C)Oc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)cc1OC ZINC000108119349 569260817 /nfs/dbraw/zinc/26/08/17/569260817.db2.gz LEVHFROYTXEWMU-SEJMYLSOSA-N 0 1 430.844 2.750 40 10 IFCBMN O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000408722238 556148863 /nfs/dbraw/zinc/14/88/63/556148863.db2.gz FRDSBILPBXJQDA-UUILKARUSA-N 0 1 431.813 2.808 40 10 IFCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408808570 556861483 /nfs/dbraw/zinc/86/14/83/556861483.db2.gz JKSGCETVOLARNZ-UHFFFAOYSA-N 0 1 445.815 2.975 40 10 IFCBMN Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000408994108 556913040 /nfs/dbraw/zinc/91/30/40/556913040.db2.gz FTOCHDCQVAZQJM-OQLLNIDSSA-N 0 1 449.248 2.790 40 10 IFCBMN CN(C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)CCCN2CCCC2=O)C1)c1ccccc1 ZINC000072344768 556915206 /nfs/dbraw/zinc/91/52/06/556915206.db2.gz LHDBZAOYDSNORU-SFHVURJKSA-N 0 1 437.544 2.795 40 10 IFCBMN CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc1OC ZINC000409106504 556958835 /nfs/dbraw/zinc/95/88/35/556958835.db2.gz NTWYRNKQRYLVJZ-XNTDXEJSSA-N 0 1 442.493 2.942 40 10 IFCBMN CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000409144927 556976497 /nfs/dbraw/zinc/97/64/97/556976497.db2.gz LTFJOFLCMFQAFA-XDHOZWIPSA-N 0 1 448.479 2.765 40 10 IFCBMN CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000409403654 557105107 /nfs/dbraw/zinc/10/51/07/557105107.db2.gz AIKYELMFURRSCE-DHDCSXOGSA-N 0 1 430.844 2.752 40 10 IFCBMN COc1cc2c(cc1S(=O)(=O)NCc1ccc(N3CCN(C)CC3)cc1)CCCC2 ZINC000224095538 557560037 /nfs/dbraw/zinc/56/00/37/557560037.db2.gz NWCXUZBTFJKGBI-UHFFFAOYSA-N 0 1 429.586 2.804 40 10 IFCBMN CSc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1NC(C)=O ZINC000225155905 557693404 /nfs/dbraw/zinc/69/34/04/557693404.db2.gz UGNCUOQKLYUZRO-UHFFFAOYSA-N 0 1 448.614 2.597 40 10 IFCBMN CCN1C(=O)NC(=O)C(=Cc2cn(CC(=O)OC)c3ccc(Br)cc23)C1=O ZINC000059087282 557813839 /nfs/dbraw/zinc/81/38/39/557813839.db2.gz WQLAKXCHHLSOPF-AWNIVKPZSA-N 0 1 434.246 2.899 40 10 IFCBMN CN1C(=O)C(=Cc2cc(Br)cc(Br)c2O)C(=O)N(C)C1=S ZINC000059139197 557816758 /nfs/dbraw/zinc/81/67/58/557816758.db2.gz PQFQXUPHXIDJGX-UHFFFAOYSA-N 0 1 434.109 2.516 40 10 IFCBMN O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)C(=O)N1 ZINC000059488778 557825907 /nfs/dbraw/zinc/82/59/07/557825907.db2.gz FRZFCSDAMAKOKW-UHFFFAOYSA-N 0 1 434.452 2.803 40 10 IFCBMN COC(=O)[C@H](C)Oc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000033728801 569259755 /nfs/dbraw/zinc/25/97/55/569259755.db2.gz OHLRBOVGQSIREZ-ZENNRRHLSA-N 0 1 430.844 2.750 40 10 IFCBMN COc1cc(N2CCOCC2)ccc1CN(CCCN1CCOCC1)Cc1cccnc1 ZINC000013569079 132350659 /nfs/dbraw/zinc/35/06/59/132350659.db2.gz DBDMOGGBCCSQKE-UHFFFAOYSA-N 0 1 440.588 2.651 40 10 IFCBMN CCCc1nc(SC(=Cc2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1 ZINC000408631236 556002810 /nfs/dbraw/zinc/00/28/10/556002810.db2.gz GQTWVPXITXIGKU-FOWTUZBSSA-N 0 1 432.506 2.635 40 10 IFCBMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OC(C)=O ZINC000408761653 556687826 /nfs/dbraw/zinc/68/78/26/556687826.db2.gz KKMGEHCEUJUNDC-BOPFTXTBSA-N 0 1 440.477 2.851 40 10 IFCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c([N+](=O)[O-])cc1OC ZINC000408852539 556869704 /nfs/dbraw/zinc/86/97/04/556869704.db2.gz HGPWGOGQFPEXAQ-YRNVUSSQSA-N 0 1 431.401 2.582 40 10 IFCBMN COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OCc1ccc(Br)cc1 ZINC000408925568 556891931 /nfs/dbraw/zinc/89/19/31/556891931.db2.gz SECDLDMNBVRLIJ-UHFFFAOYSA-N 0 1 431.242 2.786 40 10 IFCBMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000408964583 556902337 /nfs/dbraw/zinc/90/23/37/556902337.db2.gz DSJHAZUCPQLCJY-JLHYYAGUSA-N 0 1 435.864 2.740 40 10 IFCBMN CCOc1cccc(N2C(=O)/C(=C\c3cc4c(cc3OC)OCO4)C(=O)NC2=S)c1 ZINC000409065228 556941401 /nfs/dbraw/zinc/94/14/01/556941401.db2.gz IGDBFRBJMWUCSL-CHHVJCJISA-N 0 1 426.450 2.654 40 10 IFCBMN Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000409075662 556943859 /nfs/dbraw/zinc/94/38/59/556943859.db2.gz SSWISTZCVILBNX-GHRIWEEISA-N 0 1 425.485 2.802 40 10 IFCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3)C(=O)NC2=S)c(OC)c1 ZINC000409108154 556959538 /nfs/dbraw/zinc/95/95/38/556959538.db2.gz SBMBWYJBLKDDJO-NTEUORMPSA-N 0 1 428.466 2.552 40 10 IFCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)o3)C(=O)NC2=S)c(OC)c1 ZINC000409108529 556959860 /nfs/dbraw/zinc/95/98/60/556959860.db2.gz WOPSZXNLIXWXDL-RVDMUPIBSA-N 0 1 427.482 2.728 40 10 IFCBMN O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21)N1CCCC1 ZINC000409206859 556996523 /nfs/dbraw/zinc/99/65/23/556996523.db2.gz QOCZNOKCPVVGCW-UYRXBGFRSA-N 0 1 434.496 2.668 40 10 IFCBMN COc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Br)c1OC ZINC000409373046 557089923 /nfs/dbraw/zinc/08/99/23/557089923.db2.gz PYCOKFBDZNPYES-SDQBBNPISA-N 0 1 435.230 2.721 40 10 IFCBMN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NC1CC1 ZINC000001078750 557118773 /nfs/dbraw/zinc/11/87/73/557118773.db2.gz JTSUKUQHQPNEPH-UDWIEESQSA-N 0 1 442.475 2.582 40 10 IFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc(Br)cc1 ZINC000113831208 557307217 /nfs/dbraw/zinc/30/72/17/557307217.db2.gz ISCHAPLRQDRHDY-UHFFFAOYSA-N 0 1 431.242 2.786 40 10 IFCBMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000006198779 568792158 /nfs/dbraw/zinc/79/21/58/568792158.db2.gz RMIWZYOXWZLPNP-RCCKNPSSSA-N 0 1 440.525 2.734 40 10 IFCBMN COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000107939615 569251742 /nfs/dbraw/zinc/25/17/42/569251742.db2.gz ZXIBYZOVHCIFDB-WUXMJOGZSA-N 0 1 435.230 2.721 40 10 IFCBMN COC(=O)[C@@H](C)Oc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)cc1OC ZINC000108119356 569260838 /nfs/dbraw/zinc/26/08/38/569260838.db2.gz LEVHFROYTXEWMU-HMHNVIDESA-N 0 1 430.844 2.750 40 10 IFCBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000035213071 556006888 /nfs/dbraw/zinc/00/68/88/556006888.db2.gz SEWCTGBYYWRGDD-UYRXBGFRSA-N 0 1 436.464 2.827 40 10 IFCBMN CN(C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)CCCN2CCCC2=O)C1)c1ccccc1 ZINC000072344767 556915181 /nfs/dbraw/zinc/91/51/81/556915181.db2.gz LHDBZAOYDSNORU-GOSISDBHSA-N 0 1 437.544 2.795 40 10 IFCBMN CCOc1cccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C(=O)NC2=S)c1 ZINC000409094448 556950040 /nfs/dbraw/zinc/95/00/40/556950040.db2.gz DXFPNFSULAERRW-XSFVSMFZSA-N 0 1 437.521 2.753 40 10 IFCBMN Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)C(=O)NC1=S ZINC000409099772 556954692 /nfs/dbraw/zinc/95/46/92/556954692.db2.gz UBTKMXKFOBCWHK-SDNWHVSQSA-N 0 1 431.901 2.909 40 10 IFCBMN CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1OC ZINC000409126720 556965637 /nfs/dbraw/zinc/96/56/37/556965637.db2.gz BQMSPILJCPBOEB-MHWRWJLKSA-N 0 1 440.452 2.860 40 10 IFCBMN COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)c2ccccc21 ZINC000409174417 556984956 /nfs/dbraw/zinc/98/49/56/556984956.db2.gz SODKBRYFXGFDEQ-LFIBNONCSA-N 0 1 449.488 2.654 40 10 IFCBMN COc1ccc(/C=C/C(=O)NCc2ccc(N3CCN(C)CC3)cc2)c(OC)c1OC ZINC000216931517 557162459 /nfs/dbraw/zinc/16/24/59/557162459.db2.gz XLEPWFYFQVDCAL-XYOKQWHBSA-N 0 1 425.529 2.794 40 10 IFCBMN O=C(Nc1nnc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)s1)c1ccccc1 ZINC000223174462 557441575 /nfs/dbraw/zinc/44/15/75/557441575.db2.gz GROKKULUKZSARG-UHFFFAOYSA-N 0 1 443.554 2.869 40 10 IFCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408802001 556858802 /nfs/dbraw/zinc/85/88/02/556858802.db2.gz XRMUVKOZUDZAMQ-UHFFFAOYSA-N 0 1 445.815 2.975 40 10 IFCBMN 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441.248 2.511 40 10 IFCBMN O=C1NC(=O)C(=Cc2cc(Cl)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1 ZINC000409091379 556951805 /nfs/dbraw/zinc/95/18/05/556951805.db2.gz PYBPXSXORWSIAG-UHFFFAOYSA-N 0 1 432.732 2.698 40 10 IFCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000409091974 556952149 /nfs/dbraw/zinc/95/21/49/556952149.db2.gz WPVHSIDJEFVDOS-OQLLNIDSSA-N 0 1 428.466 2.552 40 10 IFCBMN COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2OC)C1=O ZINC000409174787 556985224 /nfs/dbraw/zinc/98/52/24/556985224.db2.gz VCJLGGBMWLOSHX-UKTHLTGXSA-N 0 1 428.466 2.552 40 10 IFCBMN CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)s1 ZINC000223352343 557461343 /nfs/dbraw/zinc/46/13/43/557461343.db2.gz MLHBHEZDRIHINF-UHFFFAOYSA-N 0 1 437.591 2.992 40 10 IFCBMN CC(C)C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCC[C@@H](C)C3)cc2)s1 ZINC000224573721 557625603 /nfs/dbraw/zinc/62/56/03/557625603.db2.gz JPQAFFSTIDIZOP-CQSZACIVSA-N 0 1 437.591 2.847 40 10 IFCBMN NC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000107622468 569250761 /nfs/dbraw/zinc/25/07/61/569250761.db2.gz MQESVMJQAYOVFK-CXUHLZMHSA-N 0 1 438.896 2.611 40 10 IFCBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(=O)OCC ZINC000108089464 569260758 /nfs/dbraw/zinc/26/07/58/569260758.db2.gz QMKMGDUIJPFJDO-UYRXBGFRSA-N 0 1 436.464 2.827 40 10 IFCBMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CN=c1[nH]c2ccc(Cl)cc2s1 ZINC000408530763 569584133 /nfs/dbraw/zinc/58/41/33/569584133.db2.gz MQJKAROPKIXMGF-SDNWHVSQSA-N 0 1 426.885 3.567 40 10 IFCBMN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1 ZINC000408528120 555724800 /nfs/dbraw/zinc/72/48/00/555724800.db2.gz FFXPKHJGRJFKIP-LGMDPLHJSA-N 0 1 449.490 2.878 40 10 IFCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2ccc(Br)cc2)c1 ZINC000408812555 556863059 /nfs/dbraw/zinc/86/30/59/556863059.db2.gz SRGQJVZDVBEYJA-UHFFFAOYSA-N 0 1 431.242 2.786 40 10 IFCBMN O=C1NC(=S)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(I)o1 ZINC000409021608 556922456 /nfs/dbraw/zinc/92/24/56/556922456.db2.gz PREPDTMJODYRAC-YRNVUSSQSA-N 0 1 442.209 2.855 40 10 IFCBMN O=C(NN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S)c1cccs1 ZINC000409356670 557084244 /nfs/dbraw/zinc/08/42/44/557084244.db2.gz GZWLKEUDKWLMEA-ACAGNQJTSA-N 0 1 435.464 2.931 40 10 IFCBMN C#CCOc1cc(Br)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000107913513 569260704 /nfs/dbraw/zinc/26/07/04/569260704.db2.gz ZNCBPAWNIOKCTO-GDNBJRDFSA-N 0 1 427.254 2.931 40 10 IFCBMN COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1I ZINC000408692583 556095786 /nfs/dbraw/zinc/09/57/86/556095786.db2.gz PUWJAJWTZATBDX-XYOKQWHBSA-N 0 1 440.237 2.704 40 10 IFCBMN COC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(Cc3ccccc3)C1=O)CCCC2 ZINC000100296755 556187590 /nfs/dbraw/zinc/18/75/90/556187590.db2.gz HXZLNKIJTFXNKN-RVDMUPIBSA-N 0 1 439.493 2.988 40 10 IFCBMN CC(=O)N1CCCc2cc([C@H](O)CN3CCN(c4ccc5c(c4)OCCO5)CC3)ccc21 ZINC000019017794 556692525 /nfs/dbraw/zinc/69/25/25/556692525.db2.gz YLXBOEWHXPGZSR-HSZRJFAPSA-N 0 1 437.540 2.613 40 10 IFCBMN COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c2ccccc21 ZINC000408785187 556855546 /nfs/dbraw/zinc/85/55/46/556855546.db2.gz YMKIIJLALNBGRY-WOJGMQOQSA-N 0 1 433.489 2.954 40 10 IFCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(C)c3OC)C(=O)NC2=S)c(OC)c1 ZINC000409098563 556954033 /nfs/dbraw/zinc/95/40/33/556954033.db2.gz IUQIQEKURBLKMX-XNTDXEJSSA-N 0 1 442.493 2.861 40 10 IFCBMN CC(C)OC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000409187323 556988098 /nfs/dbraw/zinc/98/80/98/556988098.db2.gz OXZGQYRPVVHUAV-LFIBNONCSA-N 0 1 442.468 2.987 40 10 IFCBMN O=C(COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Cl)Nc1ccc(Cl)cc1 ZINC000409222774 557017406 /nfs/dbraw/zinc/01/74/06/557017406.db2.gz CNQIIVUAIVHYIW-UHFFFAOYSA-N 0 1 434.235 2.760 40 10 IFCBMN O=C(COc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1Cl)Nc1ccccc1 ZINC000409250727 557030874 /nfs/dbraw/zinc/03/08/74/557030874.db2.gz MRJWGMDLCHXJSL-UHFFFAOYSA-N 0 1 434.235 2.760 40 10 IFCBMN Cc1ccc(NC(=O)COc2ccc(Cl)cc2C=C2C(=O)NC(=O)NC2=O)cc1C ZINC000409268816 557039932 /nfs/dbraw/zinc/03/99/32/557039932.db2.gz AXHXKZFUAVZODS-UHFFFAOYSA-N 0 1 427.844 2.724 40 10 IFCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)OC ZINC000409407142 557106981 /nfs/dbraw/zinc/10/69/81/557106981.db2.gz LDMJUGGORQFVTA-DHDCSXOGSA-N 0 1 430.844 2.752 40 10 IFCBMN COC(=O)c1c(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)sc2c1CCCC2 ZINC000104178710 557321686 /nfs/dbraw/zinc/32/16/86/557321686.db2.gz FFDKCQKMEFNRJS-UKTHLTGXSA-N 0 1 429.454 2.581 40 10 IFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccccc1F ZINC000059536083 557827422 /nfs/dbraw/zinc/82/74/22/557827422.db2.gz BKOAGWLPKLSQEX-UHFFFAOYSA-N 0 1 449.232 2.925 40 10 IFCBMN CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)Nc2ccccc2)N3C)cc1 ZINC000035442473 522181031 /nfs/dbraw/zinc/18/10/31/522181031.db2.gz RYSWPKVXAPFOPT-ARNLJNQMSA-N 0 1 449.599 2.545 40 10 biogenic,in-vitro IFCBMN Cc1ccc(C)c(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)c1 ZINC000409249620 557030120 /nfs/dbraw/zinc/03/01/20/557030120.db2.gz KAKSMHNVMDJMKN-UHFFFAOYSA-N 0 1 427.844 2.724 40 10 IFCBMN CCOC(=O)COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000409401393 557101983 /nfs/dbraw/zinc/10/19/83/557101983.db2.gz XXHXJRZWLSVANA-WJDWOHSUSA-N 0 1 445.269 2.852 40 10 IFCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(Br)o3)C(=O)NC2=S)c(OC)c1 ZINC000059595941 557824254 /nfs/dbraw/zinc/82/42/54/557824254.db2.gz JUTVTCRKCHBFFV-YRNVUSSQSA-N 0 1 437.271 2.891 40 10 IFCBMN COC(=O)[C@@H](C)Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)cc1OC ZINC000108119352 569260797 /nfs/dbraw/zinc/26/07/97/569260797.db2.gz LEVHFROYTXEWMU-YUSFRKCESA-N 0 1 430.844 2.750 40 10 IFCBMN COc1cc(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c1O ZINC000408817930 556864232 /nfs/dbraw/zinc/86/42/32/556864232.db2.gz YVNSLSQVXZCLRD-MDWZMJQESA-N 0 1 433.283 2.995 40 10 IFCBMN COc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCOCC3)c(C)c2)C(=O)NC1=S ZINC000409167072 556982440 /nfs/dbraw/zinc/98/24/40/556982440.db2.gz ISEKKBKNYZXBHO-SAPNQHFASA-N 0 1 437.521 2.672 40 10 IFCBMN COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2cccc(C)c2)C1=O ZINC000409237904 557019489 /nfs/dbraw/zinc/01/94/89/557019489.db2.gz XVGZHQKODVWPFV-CPNJWEJPSA-N 0 1 437.521 2.672 40 10 IFCBMN O=C(COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Cl)Nc1ccccc1Cl ZINC000409272745 557043409 /nfs/dbraw/zinc/04/34/09/557043409.db2.gz SAKQGUDVVDZXOG-UHFFFAOYSA-N 0 1 434.235 2.760 40 10 IFCBMN CN1CCN(c2ccc(CNC(=O)c3ccccc3I)cc2)CC1 ZINC000216932084 557162352 /nfs/dbraw/zinc/16/23/52/557162352.db2.gz JQZFZGXDEJGYJO-UHFFFAOYSA-N 0 1 435.309 2.973 40 10 IFCBMN