smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(O)cc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2cc(O)ccc2[N+](=O)[O-])c2ccccc21 ZINC000004946472 554483463 /nfs/dbraw/zinc/48/34/63/554483463.db2.gz NTRJOZTVAXZEPC-CBSQCECLSA-N 0 2 488.420 2.593 40 30 JFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br ZINC000408956474 570084961 /nfs/dbraw/zinc/08/49/61/570084961.db2.gz XFBNFGGAQWAHGO-RIYZIHGNSA-N 0 2 469.247 2.856 40 30 JFEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408531872 570188256 /nfs/dbraw/zinc/18/82/56/570188256.db2.gz HKFCOYHGXKJCBI-FPQGOQEYSA-N 0 2 477.258 2.770 40 30 JFEBLN O=C(CC1SC(=NN=C2C(=O)Nc3ccc(Br)cc32)NC1=O)c1ccccc1 ZINC000016713275 527183923 /nfs/dbraw/zinc/18/39/23/527183923.db2.gz DPZQEOOECWMXLU-OAHLLOKOSA-N 0 2 457.309 2.966 40 30 JFEBLN O=C(C[C@H]1SC(=NN=C2C(=O)Nc3ccc(Br)cc32)NC1=O)c1ccccc1 ZINC000016713275 527183928 /nfs/dbraw/zinc/18/39/28/527183928.db2.gz DPZQEOOECWMXLU-OAHLLOKOSA-N 0 2 457.309 2.966 40 30 JFEBLN N#Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000408533186 570188964 /nfs/dbraw/zinc/18/89/64/570188964.db2.gz JNQANSFRADIDRC-OAHLLOKOSA-N 0 2 458.215 2.764 40 30 JFEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc(I)c2)C1=O ZINC000408537989 570190892 /nfs/dbraw/zinc/19/08/92/570190892.db2.gz YDPRSZVMKJNXJQ-ZDUSSCGKSA-N 0 2 463.231 2.901 40 30 JFEBLN Cc1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3O)nc(N3CCOCC3)[nH]2)cc1 ZINC000015133376 525327543 /nfs/dbraw/zinc/32/75/43/525327543.db2.gz JPDKYARTHJIBOY-LPYMAVHISA-N 0 2 450.459 2.820 40 30 JFEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000408852687 570055839 /nfs/dbraw/zinc/05/58/39/570055839.db2.gz MPEARHCAQFMKLO-VGOFMYFVSA-N 0 2 499.273 2.865 40 30 JFEBLN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(O)c([N+](=O)[O-])c1 ZINC000261362215 570167610 /nfs/dbraw/zinc/16/76/10/570167610.db2.gz CIBONUKINAKLFO-HXUWFJFHSA-O 0 2 452.472 2.942 40 30 JFEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(I)cc3)C2=O)cc1 ZINC000408532076 570188428 /nfs/dbraw/zinc/18/84/28/570188428.db2.gz IAQZPQXATGHDKS-HNNXBMFYSA-N 0 2 463.231 2.901 40 30 JFEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000408534979 570189740 /nfs/dbraw/zinc/18/97/40/570189740.db2.gz NEHKEGHRMMKMMS-CQSZACIVSA-N 0 2 478.202 2.801 40 30 JFEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3cccc(I)c3)C2=O)c1 ZINC000408537540 570190758 /nfs/dbraw/zinc/19/07/58/570190758.db2.gz WBRPLCZTAIADEN-OAHLLOKOSA-N 0 2 463.231 2.901 40 30 JFEBLN C#CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC ZINC000408564697 570202790 /nfs/dbraw/zinc/20/27/90/570202790.db2.gz DTLVSSCUHORLGS-FSJXIACGSA-N 0 2 486.322 2.992 40 30 JFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1Br ZINC000408564848 570202907 /nfs/dbraw/zinc/20/29/07/570202907.db2.gz GBUOHTHLQDALHA-UQIDSAAFSA-N 0 2 456.296 2.983 40 30 JFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1Br ZINC000408564847 570202941 /nfs/dbraw/zinc/20/29/41/570202941.db2.gz GBUOHTHLQDALHA-ONTRVFCTSA-N 0 2 456.296 2.983 40 30 JFEBLN C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(c3ccccc3NC2=O)[C@@H]1[N+](=O)[O-] ZINC000408565745 570203487 /nfs/dbraw/zinc/20/34/87/570203487.db2.gz MCBRSYUDSLHVPX-DLVCFXQMSA-N 0 2 456.296 2.983 40 30 JFEBLN C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(c3ccccc3NC2=O)C1[N+](=O)[O-] ZINC000408565745 570203488 /nfs/dbraw/zinc/20/34/88/570203488.db2.gz MCBRSYUDSLHVPX-DLVCFXQMSA-N 0 2 456.296 2.983 40 30 JFEBLN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(N)=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000020168735 555679474 /nfs/dbraw/zinc/67/94/74/555679474.db2.gz MECSXZGRHKBWGU-VWOFGYOZSA-N 0 2 471.535 2.888 40 30 JFEBLN COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc([N+](=O)[O-])c1O ZINC000039774227 569812061 /nfs/dbraw/zinc/81/20/61/569812061.db2.gz HRSREYNSLGKOLC-HYARGMPZSA-N 0 2 456.507 2.921 40 30 JFEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000408534977 570189722 /nfs/dbraw/zinc/18/97/22/570189722.db2.gz NEHKEGHRMMKMMS-AWEZNQCLSA-N 0 2 478.202 2.801 40 30 JFEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(I)c3)C2=O)cc1 ZINC000408537494 570190794 /nfs/dbraw/zinc/19/07/94/570190794.db2.gz VRZMGQJSGTZRPR-HNNXBMFYSA-N 0 2 463.231 2.901 40 30 JFEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=N)N=NCC1C(C)=NN(c2ccccc2)C1=O ZINC000016249368 527549520 /nfs/dbraw/zinc/54/95/20/527549520.db2.gz CCLBTOOFIQUVPK-BKHCZYBLSA-N 0 2 457.498 2.568 40 30 JFEBLN O=[N+]([O-])c1ccc(O)c(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N3CCOCC3)n2)c1 ZINC000108056422 569858475 /nfs/dbraw/zinc/85/84/75/569858475.db2.gz YCZSHAZFDDRTNR-WSDLNYQXSA-N 0 2 454.422 2.651 40 30 JFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Br ZINC000408810802 570049060 /nfs/dbraw/zinc/04/90/60/570049060.db2.gz MVQZFIOTMSOXSS-LFIBNONCSA-N 0 2 483.274 2.914 40 30 JFEBLN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC ZINC000409070274 570117931 /nfs/dbraw/zinc/11/79/31/570117931.db2.gz NSSVPUOXRAEJLL-XSFVSMFZSA-N 0 2 474.469 2.889 40 30 JFEBLN COc1cccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1 ZINC000408528698 570186760 /nfs/dbraw/zinc/18/67/60/570186760.db2.gz BSBCVAORBSJBKB-OAHLLOKOSA-N 0 2 463.231 2.901 40 30 JFEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3I)C2=O)cc1 ZINC000408529182 570187144 /nfs/dbraw/zinc/18/71/44/570187144.db2.gz CJGJTNNYCINTSI-CYBMUJFWSA-N 0 2 463.231 2.901 40 30 JFEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408531423 570188084 /nfs/dbraw/zinc/18/80/84/570188084.db2.gz GVRPHAOMZLEHJX-CQSZACIVSA-N 0 2 491.241 2.679 40 30 JFEBLN COc1cc(C=N[N-]c2nc(N(C)C)nc(NCc3ccccc3)[nH+]2)cc(Br)c1O ZINC000408718451 570026107 /nfs/dbraw/zinc/02/61/07/570026107.db2.gz OWAKBSNAUZRAJT-FSJBWODESA-N 0 2 472.347 2.894 40 30 JFEBLN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000408854838 570056247 /nfs/dbraw/zinc/05/62/47/570056247.db2.gz JXHWFQLJDBFHSM-WOJGMQOQSA-N 0 2 460.442 2.831 40 30 JFEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2I)C1=O ZINC000408532004 570188391 /nfs/dbraw/zinc/18/83/91/570188391.db2.gz HUCSSSZNEJGSHK-NSHDSACASA-N 0 2 463.231 2.901 40 30 JFEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1 ZINC000408535240 570189943 /nfs/dbraw/zinc/18/99/43/570189943.db2.gz NHFNQEMBGYLMNC-OAHLLOKOSA-N 0 2 491.241 2.679 40 30 JFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)s1 ZINC000225622735 570010468 /nfs/dbraw/zinc/01/04/68/570010468.db2.gz KSSBOLLWVPHCMS-UHFFFAOYSA-N 0 2 472.639 2.811 40 30 JFEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000408527926 570186505 /nfs/dbraw/zinc/18/65/05/570186505.db2.gz AIMSEVLXCQTCPO-OAHLLOKOSA-N 0 2 463.231 2.901 40 30 JFEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3cccc(I)c3)C2=O)c1 ZINC000408537539 570190787 /nfs/dbraw/zinc/19/07/87/570190787.db2.gz WBRPLCZTAIADEN-HNNXBMFYSA-N 0 2 463.231 2.901 40 30 JFEBLN C#CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC ZINC000408564699 570202778 /nfs/dbraw/zinc/20/27/78/570202778.db2.gz DTLVSSCUHORLGS-PRPYNDMISA-N 0 2 486.322 2.992 40 30 JFEBLN COC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2C)cc1 ZINC000102408214 130127482 /nfs/dbraw/zinc/12/74/82/130127482.db2.gz CXCFPANBJMSIEJ-AHVROQKPSA-N 0 2 455.492 2.850 40 30 JFEBLN COC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2C)cc1 ZINC000102408214 130127485 /nfs/dbraw/zinc/12/74/85/130127485.db2.gz CXCFPANBJMSIEJ-AHVROQKPSA-N 0 2 455.492 2.850 40 30 JFEBLN COc1cc(NC(=O)CC2S/C(=N\N=C\c3ccc([N+](=O)[O-])o3)NC2=O)c(OC)cc1Cl ZINC000016194763 522670411 /nfs/dbraw/zinc/67/04/11/522670411.db2.gz IMMZQAJPEJXFMR-CSLHCHJMSA-N 0 2 481.874 2.809 40 30 JFEBLN COc1cc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc([N+](=O)[O-])o3)NC2=O)c(OC)cc1Cl ZINC000016194763 522670422 /nfs/dbraw/zinc/67/04/22/522670422.db2.gz IMMZQAJPEJXFMR-CSLHCHJMSA-N 0 2 481.874 2.809 40 30 JFEBLN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000408804344 570046883 /nfs/dbraw/zinc/04/68/83/570046883.db2.gz XTAKTYCCVQDNGK-OQLLNIDSSA-N 0 2 471.263 2.842 40 30 JFEBLN COc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408536940 570190604 /nfs/dbraw/zinc/19/06/04/570190604.db2.gz UCARAVWEGFAGCL-CYBMUJFWSA-N 0 2 463.231 2.901 40 30 JFEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3I)C2=O)c1 ZINC000408530947 570187861 /nfs/dbraw/zinc/18/78/61/570187861.db2.gz GBCNBXSHJIMIAU-ZDUSSCGKSA-N 0 2 463.231 2.901 40 30 JFEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408531878 570188268 /nfs/dbraw/zinc/18/82/68/570188268.db2.gz HKFCOYHGXKJCBI-UGVMZYNRSA-N 0 2 477.258 2.770 40 30 JFEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(I)cc3)C2=O)c1 ZINC000408534116 570189357 /nfs/dbraw/zinc/18/93/57/570189357.db2.gz LIRAHZFEQJAINE-HNNXBMFYSA-N 0 2 463.231 2.901 40 30 JFEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1 ZINC000408535686 570190076 /nfs/dbraw/zinc/19/00/76/570190076.db2.gz OKXGMEBUOUIXSR-CQSZACIVSA-N 0 2 493.257 2.910 40 30 JFEBLN C#CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408564698 570202758 /nfs/dbraw/zinc/20/27/58/570202758.db2.gz DTLVSSCUHORLGS-OTPBECDQSA-N 0 2 486.322 2.992 40 30 JFEBLN C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(c3ccccc3NC2=O)[C@H]1[N+](=O)[O-] ZINC000408565750 570203427 /nfs/dbraw/zinc/20/34/27/570203427.db2.gz MCBRSYUDSLHVPX-ZRCAFCQKSA-N 0 2 456.296 2.983 40 30 JFEBLN C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@@]2(c3ccccc3NC2=O)C1[N+](=O)[O-] ZINC000408565750 570203430 /nfs/dbraw/zinc/20/34/30/570203430.db2.gz MCBRSYUDSLHVPX-ZRCAFCQKSA-N 0 2 456.296 2.983 40 30 JFEBLN C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(I)c2)C(=O)NC1=S ZINC000009260182 518823691 /nfs/dbraw/zinc/82/36/91/518823691.db2.gz VCHWLCVVLSTGPI-XBXARRHUSA-N 0 2 493.120 2.572 40 30 JFEBLN O=C(CSc1nnc(NN=Cc2cc(Br)c(O)c(Br)c2)[nH]1)NC1CC1 ZINC000020428745 527050040 /nfs/dbraw/zinc/05/00/40/527050040.db2.gz UEXURBCYSYFSME-YAXRCOADSA-N 0 2 490.181 2.852 40 30 JFEBLN O=C(CC1SC(=NN=C2C(=O)Nc3ccc(Br)cc32)NC1=O)c1ccccc1 ZINC000016713277 527143161 /nfs/dbraw/zinc/14/31/61/527143161.db2.gz DPZQEOOECWMXLU-HNNXBMFYSA-N 0 2 457.309 2.966 40 30 JFEBLN O=C(C[C@@H]1SC(=NN=C2C(=O)Nc3ccc(Br)cc32)NC1=O)c1ccccc1 ZINC000016713277 527143164 /nfs/dbraw/zinc/14/31/64/527143164.db2.gz DPZQEOOECWMXLU-HNNXBMFYSA-N 0 2 457.309 2.966 40 30 JFEBLN Cc1nnc(C)n1/N=C/c1cc(I)c(O)c(I)c1 ZINC000013915595 555647308 /nfs/dbraw/zinc/64/73/08/555647308.db2.gz SAJFPJAXWAYSII-LHHJGKSTSA-N 0 2 468.036 2.692 40 30 JFEBLN CCN(CC)c1ccc(CN=Nc2nc3nonc3[nH]c2=NNc2ccc(C)cc2)c(OC)c1 ZINC000408720680 570026568 /nfs/dbraw/zinc/02/65/68/570026568.db2.gz CAAJAOWKUOKBBF-OYKKKHCWSA-N 0 2 461.530 2.905 40 30 JFEBLN Cc1ccc(NN=c2[nH]c3nonc3nc2N=NCc2cccn2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408721257 570026896 /nfs/dbraw/zinc/02/68/96/570026896.db2.gz NREASNGTUBWRPF-QRVIBDJDSA-N 0 2 470.453 2.749 40 30 JFEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000408801280 570045700 /nfs/dbraw/zinc/04/57/00/570045700.db2.gz UQNXUQFXAXRXDD-OVCLIPMQSA-N 0 2 455.810 2.935 40 30 JFEBLN C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000408948372 570083700 /nfs/dbraw/zinc/08/37/00/570083700.db2.gz FTTZXNOAZBXYDP-VGOFMYFVSA-N 0 2 499.273 2.865 40 30 JFEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3I)C2=O)c1 ZINC000408530946 570187777 /nfs/dbraw/zinc/18/77/77/570187777.db2.gz GBCNBXSHJIMIAU-CYBMUJFWSA-N 0 2 463.231 2.901 40 30 JFEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(I)cc2)C1=O ZINC000408530695 570187851 /nfs/dbraw/zinc/18/78/51/570187851.db2.gz FPVMIFBJQCROEZ-CYBMUJFWSA-N 0 2 463.231 2.901 40 30 JFEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408531880 570188261 /nfs/dbraw/zinc/18/82/61/570188261.db2.gz HKFCOYHGXKJCBI-ZGFXFUDXSA-N 0 2 477.258 2.770 40 30 JFEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(I)cc3)C2=O)c1 ZINC000408534117 570189391 /nfs/dbraw/zinc/18/93/91/570189391.db2.gz LIRAHZFEQJAINE-OAHLLOKOSA-N 0 2 463.231 2.901 40 30 JFEBLN C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(c3ccccc3NC2=O)[C@H]1[N+](=O)[O-] ZINC000408565748 570203518 /nfs/dbraw/zinc/20/35/18/570203518.db2.gz MCBRSYUDSLHVPX-PAXLWEDBSA-N 0 2 456.296 2.983 40 30 JFEBLN C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(c3ccccc3NC2=O)C1[N+](=O)[O-] ZINC000408565748 570203519 /nfs/dbraw/zinc/20/35/19/570203519.db2.gz MCBRSYUDSLHVPX-PAXLWEDBSA-N 0 2 456.296 2.983 40 30 JFEBLN N#Cc1cccc(NC(=S)O[C@@H]2CO[C@@H]3[C@@H](n4nnnc4SCc4ccco4)CO[C@H]23)c1 ZINC000004147503 526722407 /nfs/dbraw/zinc/72/24/07/526722407.db2.gz PHLPXECMRLZPJD-BSDSXHPESA-N 0 2 470.536 2.551 40 30 biogenic,in-vitro JFEBLN O=C(CC1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccc(Br)cc1 ZINC000016737627 527184197 /nfs/dbraw/zinc/18/41/97/527184197.db2.gz LPIFHUSRQVVDIR-OAHLLOKOSA-N 0 2 457.309 2.966 40 30 JFEBLN O=C(C[C@H]1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccc(Br)cc1 ZINC000016737627 527184201 /nfs/dbraw/zinc/18/42/01/527184201.db2.gz LPIFHUSRQVVDIR-OAHLLOKOSA-N 0 2 457.309 2.966 40 30 JFEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 ZINC000101025492 569779805 /nfs/dbraw/zinc/77/98/05/569779805.db2.gz MTTFCLHXEDKGML-FEWXFKJYSA-N 0 2 477.955 2.896 40 30 JFEBLN O=C(C[C@@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 ZINC000101025492 569779806 /nfs/dbraw/zinc/77/98/06/569779806.db2.gz MTTFCLHXEDKGML-FEWXFKJYSA-N 0 2 477.955 2.896 40 30 JFEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(I)cc2)C1=O ZINC000408530697 570187756 /nfs/dbraw/zinc/18/77/56/570187756.db2.gz FPVMIFBJQCROEZ-ZDUSSCGKSA-N 0 2 463.231 2.901 40 30 JFEBLN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408531235 570187995 /nfs/dbraw/zinc/18/79/95/570187995.db2.gz GOCAZCCZRQNFCT-CYBMUJFWSA-N 0 2 461.228 2.967 40 30 JFEBLN N#Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000408533176 570188950 /nfs/dbraw/zinc/18/89/50/570188950.db2.gz JNQANSFRADIDRC-HNNXBMFYSA-N 0 2 458.215 2.764 40 30 JFEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1 ZINC000408535239 570189853 /nfs/dbraw/zinc/18/98/53/570189853.db2.gz NHFNQEMBGYLMNC-HNNXBMFYSA-N 0 2 491.241 2.679 40 30 JFEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(I)c3)C2=O)cc1 ZINC000408537496 570190742 /nfs/dbraw/zinc/19/07/42/570190742.db2.gz VRZMGQJSGTZRPR-OAHLLOKOSA-N 0 2 463.231 2.901 40 30 JFEBLN O=C(CC1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccc(Br)cc1 ZINC000016737625 527143041 /nfs/dbraw/zinc/14/30/41/527143041.db2.gz LPIFHUSRQVVDIR-HNNXBMFYSA-N 0 2 457.309 2.966 40 30 JFEBLN O=C(C[C@@H]1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccc(Br)cc1 ZINC000016737625 527143051 /nfs/dbraw/zinc/14/30/51/527143051.db2.gz LPIFHUSRQVVDIR-HNNXBMFYSA-N 0 2 457.309 2.966 40 30 JFEBLN Cc1cc(I)ccc1NN=C1C(=O)N(C(N)=S)N=C1c1ccccc1 ZINC000000799116 553783343 /nfs/dbraw/zinc/78/33/43/553783343.db2.gz XZDRZTLOWSMVKT-RCCKNPSSSA-N 0 2 463.304 2.858 40 30 JFEBLN N#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000408951873 570084226 /nfs/dbraw/zinc/08/42/26/570084226.db2.gz MTTVOWZJRAEASR-RIYZIHGNSA-N 0 2 470.235 2.747 40 30 JFEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000408527922 570186470 /nfs/dbraw/zinc/18/64/70/570186470.db2.gz AIMSEVLXCQTCPO-HNNXBMFYSA-N 0 2 463.231 2.901 40 30 JFEBLN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(O)c([N+](=O)[O-])c1 ZINC000261362208 570167540 /nfs/dbraw/zinc/16/75/40/570167540.db2.gz CIBONUKINAKLFO-FQEVSTJZSA-O 0 2 452.472 2.942 40 30 JFEBLN N#Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408534477 570189523 /nfs/dbraw/zinc/18/95/23/570189523.db2.gz MCMDKIYELNOBJI-AWEZNQCLSA-N 0 2 458.215 2.764 40 30 JFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1Br ZINC000408564849 570202931 /nfs/dbraw/zinc/20/29/31/570202931.db2.gz GBUOHTHLQDALHA-ZKYUUJBMSA-N 0 2 456.296 2.983 40 30 JFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1Br ZINC000408564846 570202939 /nfs/dbraw/zinc/20/29/39/570202939.db2.gz GBUOHTHLQDALHA-JBYOLUDKSA-N 0 2 456.296 2.983 40 30 JFEBLN C[C@@H](Nc1cc(N2CCN(/C(=N\O)c3nonc3N)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000100134341 569753526 /nfs/dbraw/zinc/75/35/26/569753526.db2.gz JCZPNTFURVMDCW-YXHKKPSTSA-N 0 2 452.475 2.691 40 30 JFEBLN COc1cccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1 ZINC000408528694 570186822 /nfs/dbraw/zinc/18/68/22/570186822.db2.gz BSBCVAORBSJBKB-HNNXBMFYSA-N 0 2 463.231 2.901 40 30 JFEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408531877 570188258 /nfs/dbraw/zinc/18/82/58/570188258.db2.gz HKFCOYHGXKJCBI-SYZMQFJCSA-N 0 2 477.258 2.770 40 30 JFEBLN C#CCOc1c(I)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC ZINC000409309657 570198898 /nfs/dbraw/zinc/19/88/98/570198898.db2.gz KMSDQQNQCMSWNL-PLNGDYQASA-N 0 2 469.191 2.592 40 30 JFEBLN C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(I)c2)C(=O)NC1=S ZINC000016138329 518829649 /nfs/dbraw/zinc/82/96/49/518829649.db2.gz VCHWLCVVLSTGPI-YWEYNIOJSA-N 0 2 493.120 2.572 40 30 JFEBLN C[C@H](Nc1cc(N2CCN(/C(=N\O)c3nonc3N)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000100134338 569753530 /nfs/dbraw/zinc/75/35/30/569753530.db2.gz JCZPNTFURVMDCW-CQEAMPFXSA-N 0 2 452.475 2.691 40 30 JFEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC ZINC000408800085 570045098 /nfs/dbraw/zinc/04/50/98/570045098.db2.gz KHBDVSYYRIKIID-MHWRWJLKSA-N 0 2 468.849 2.814 40 30 JFEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3I)C2=O)cc1 ZINC000408529184 570187042 /nfs/dbraw/zinc/18/70/42/570187042.db2.gz CJGJTNNYCINTSI-ZDUSSCGKSA-N 0 2 463.231 2.901 40 30 JFEBLN N#Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408534480 570189477 /nfs/dbraw/zinc/18/94/77/570189477.db2.gz MCMDKIYELNOBJI-CQSZACIVSA-N 0 2 458.215 2.764 40 30 JFEBLN C#CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408564700 570202738 /nfs/dbraw/zinc/20/27/38/570202738.db2.gz DTLVSSCUHORLGS-UPNLOYSTSA-N 0 2 486.322 2.992 40 30 JFEBLN COc1cc(NC(=O)CC2S/C(=N\N=C\c3ccc([N+](=O)[O-])o3)NC2=O)c(OC)cc1Cl ZINC000016194765 522673182 /nfs/dbraw/zinc/67/31/82/522673182.db2.gz IMMZQAJPEJXFMR-AVVUEXNVSA-N 0 2 481.874 2.809 40 30 JFEBLN COc1cc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc([N+](=O)[O-])o3)NC2=O)c(OC)cc1Cl ZINC000016194765 522673190 /nfs/dbraw/zinc/67/31/90/522673190.db2.gz IMMZQAJPEJXFMR-AVVUEXNVSA-N 0 2 481.874 2.809 40 30 JFEBLN O=C(C[C@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 ZINC000101025494 569779783 /nfs/dbraw/zinc/77/97/83/569779783.db2.gz MTTFCLHXEDKGML-MRJUWWRZSA-N 0 2 477.955 2.896 40 30 JFEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 ZINC000101025494 569779782 /nfs/dbraw/zinc/77/97/82/569779782.db2.gz MTTFCLHXEDKGML-MRJUWWRZSA-N 0 2 477.955 2.896 40 30 JFEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000408805255 570047192 /nfs/dbraw/zinc/04/71/92/570047192.db2.gz FMCCVOKNWHDOLC-SFQUDFHCSA-N 0 2 483.274 2.914 40 30 JFEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2I)C1=O ZINC000408532003 570188405 /nfs/dbraw/zinc/18/84/05/570188405.db2.gz HUCSSSZNEJGSHK-LLVKDONJSA-N 0 2 463.231 2.901 40 30 JFEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc(I)c2)C1=O ZINC000408537988 570190919 /nfs/dbraw/zinc/19/09/19/570190919.db2.gz YDPRSZVMKJNXJQ-CYBMUJFWSA-N 0 2 463.231 2.901 40 30 JFEBLN COC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2C)cc1 ZINC000102408212 130127524 /nfs/dbraw/zinc/12/75/24/130127524.db2.gz CXCFPANBJMSIEJ-LKWUNZDJSA-N 0 2 455.492 2.850 40 30 JFEBLN COC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2C)cc1 ZINC000102408212 130127530 /nfs/dbraw/zinc/12/75/30/130127530.db2.gz CXCFPANBJMSIEJ-LKWUNZDJSA-N 0 2 455.492 2.850 40 30 JFEBLN Oc1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCOCC2)n1 ZINC000016383220 526324899 /nfs/dbraw/zinc/32/48/99/526324899.db2.gz CKEVVKVAIZZHOM-SRZZPIQSSA-N 0 2 482.770 2.876 40 30 JFEBLN Oc1c(Br)cc(Cl)cc1CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000016383220 526324906 /nfs/dbraw/zinc/32/49/06/526324906.db2.gz CKEVVKVAIZZHOM-SRZZPIQSSA-N 0 2 482.770 2.876 40 30 JFEBLN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(N)=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000020168736 555679537 /nfs/dbraw/zinc/67/95/37/555679537.db2.gz MECSXZGRHKBWGU-APPAOHSRSA-N 0 2 471.535 2.888 40 30 JFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC ZINC000408800781 570045482 /nfs/dbraw/zinc/04/54/82/570045482.db2.gz PJJFGXNOUIEVLO-XMHGGMMESA-N 0 2 462.458 2.940 40 30 JFEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1O ZINC000409074505 570119434 /nfs/dbraw/zinc/11/94/34/570119434.db2.gz MICWHLBZAYBUMK-LDADJPATSA-N 0 2 450.447 2.972 40 30 JFEBLN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408531250 570188008 /nfs/dbraw/zinc/18/80/08/570188008.db2.gz GOCAZCCZRQNFCT-ZDUSSCGKSA-N 0 2 461.228 2.967 40 30 JFEBLN CN(C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000408535383 570189858 /nfs/dbraw/zinc/18/98/58/570189858.db2.gz NWHZRRWBYXXXTN-INIZCTEOSA-N 0 2 476.274 2.959 40 30 JFEBLN CN(C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000408535384 570189844 /nfs/dbraw/zinc/18/98/44/570189844.db2.gz NWHZRRWBYXXXTN-MRXNPFEDSA-N 0 2 476.274 2.959 40 30 JFEBLN COc1ccc(CN=Nc2nc3nonc3[nH]c2=NNc2ccc(C)cc2)cc1Br ZINC000408721043 570026700 /nfs/dbraw/zinc/02/67/00/570026700.db2.gz IUCMLHQSIOPSRT-FBHDLOMBSA-N 0 2 469.303 2.821 40 30 JFEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408531419 570188060 /nfs/dbraw/zinc/18/80/60/570188060.db2.gz GVRPHAOMZLEHJX-AWEZNQCLSA-N 0 2 491.241 2.679 40 30 JFEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(I)cc3)C2=O)cc1 ZINC000408532079 570188394 /nfs/dbraw/zinc/18/83/94/570188394.db2.gz IAQZPQXATGHDKS-OAHLLOKOSA-N 0 2 463.231 2.901 40 30 JFEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1 ZINC000408535683 570189998 /nfs/dbraw/zinc/18/99/98/570189998.db2.gz OKXGMEBUOUIXSR-AWEZNQCLSA-N 0 2 493.257 2.910 40 30 JFEBLN COc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000408536942 570190646 /nfs/dbraw/zinc/19/06/46/570190646.db2.gz UCARAVWEGFAGCL-ZDUSSCGKSA-N 0 2 463.231 2.901 40 30 JFEBLN C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(c3ccccc3NC2=O)[C@@H]1[N+](=O)[O-] ZINC000408565747 570203492 /nfs/dbraw/zinc/20/34/92/570203492.db2.gz MCBRSYUDSLHVPX-NYSBEXSLSA-N 0 2 456.296 2.983 40 30 JFEBLN C#CCOc1ccc(Br)cc1[C@@H]1CN(C)[C@]2(c3ccccc3NC2=O)C1[N+](=O)[O-] ZINC000408565747 570203493 /nfs/dbraw/zinc/20/34/93/570203493.db2.gz MCBRSYUDSLHVPX-NYSBEXSLSA-N 0 2 456.296 2.983 40 30 JFEBLN