smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(SCC#N)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000004184050 531510762 /nfs/dbraw/zinc/51/07/62/531510762.db2.gz IDYVIPWWUZPQTM-UHFFFAOYSA-N 0 0 377.495 2.365 40 30 GEEBRN C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000193993121 532441060 /nfs/dbraw/zinc/44/10/60/532441060.db2.gz JHURLULKEGRNDC-SNVBAGLBSA-N 0 0 384.306 2.357 40 30 GEEBRN O=[N+]([O-])c1ccc(/C=N/N2CCN(/N=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000001700694 203917351 /nfs/dbraw/zinc/91/73/51/203917351.db2.gz SSNZYPMBMYCENQ-IWGRKNQJSA-N 0 0 382.380 2.489 40 30 GEEBRN O=C1CS/C(=N/N2C(=O)/C(=C/c3ccc(O)cc3)N=C2c2ccccc2)N1 ZINC000005899895 204155268 /nfs/dbraw/zinc/15/52/68/204155268.db2.gz HJVZAFFPWLVJTD-GDNBJRDFSA-N 0 0 378.413 2.156 40 30 GEEBRN COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005426977 204131417 /nfs/dbraw/zinc/13/14/17/204131417.db2.gz IAVIITYUVRSLLI-UICBKRPASA-N 0 0 382.507 2.343 40 30 GEEBRN N#Cc1cccc([C@H](c2nnnn2CCc2ccccc2)N2CCC(O)CC2)c1 ZINC000057710695 205161781 /nfs/dbraw/zinc/16/17/81/205161781.db2.gz LPZCTVSZHAHUHR-OAQYLSRUSA-N 0 0 388.475 2.334 40 30 GEEBRN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)CCC1 ZINC000014608309 205897014 /nfs/dbraw/zinc/89/70/14/205897014.db2.gz PTDNPJLHBHBWRC-JOCHJYFZSA-N 0 0 396.443 2.452 40 30 GEEBRN C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2cccc(C#N)c2)C3)C[C@H](C)O1 ZINC000013566328 136201114 /nfs/dbraw/zinc/20/11/14/136201114.db2.gz ZFOGUCOPHBDJAC-GASCZTMLSA-N 0 0 379.464 2.226 40 30 GEEBRN C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 ZINC000020008474 518926850 /nfs/dbraw/zinc/92/68/50/518926850.db2.gz SWTHOTAJPGICJJ-SFHVURJKSA-N 0 0 388.489 2.195 40 30 GEEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000101299915 519861303 /nfs/dbraw/zinc/86/13/03/519861303.db2.gz SHFXGGVWNLOSKO-WPIBOPBSSA-N 0 0 381.523 2.154 40 30 GEEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000101299908 519861532 /nfs/dbraw/zinc/86/15/32/519861532.db2.gz SHFXGGVWNLOSKO-YTRIFDNDSA-N 0 0 381.523 2.154 40 30 GEEBRN CCN(CC)C(=O)COc1ccc([C@H]2C(C(C)=O)C(C)=Nc3ncnn32)cc1 ZINC000004425852 520489357 /nfs/dbraw/zinc/48/93/57/520489357.db2.gz FDTCMPXRKORBPF-IBGZPJMESA-N 0 0 383.452 2.403 40 30 GEEBRN CCN(CC)c1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319315 520913295 /nfs/dbraw/zinc/91/32/95/520913295.db2.gz WEKXTEOULOHBDB-IKQYZECCSA-N 0 0 395.550 2.463 40 30 GEEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1 ZINC000032507705 521067405 /nfs/dbraw/zinc/06/74/05/521067405.db2.gz IRCLKEONUIMSBL-UEUPWSJBSA-N 0 0 388.898 2.360 40 30 GEEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC ZINC000032634513 521067665 /nfs/dbraw/zinc/06/76/65/521067665.db2.gz BEKRDBXYHMTNJB-UEUPWSJBSA-N 0 0 388.898 2.360 40 30 GEEBRN CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000226071263 521185308 /nfs/dbraw/zinc/18/53/08/521185308.db2.gz LUZDHMMKAUAJDN-UHFFFAOYSA-N 0 0 387.461 2.411 40 30 GEEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1 ZINC000032508415 521898425 /nfs/dbraw/zinc/89/84/25/521898425.db2.gz WSGCBSHWJMOKMT-ZZSRJQSASA-N 0 0 382.507 2.343 40 30 GEEBRN COC(=O)[C@H]1C=CCN1C(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1 ZINC000019592466 523944317 /nfs/dbraw/zinc/94/43/17/523944317.db2.gz DMKFLJWWJPOFMA-OAQYLSRUSA-N 0 0 398.422 2.221 40 30 GEEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)COC)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101317149 524067448 /nfs/dbraw/zinc/06/74/48/524067448.db2.gz RNQUVRDZQZXEGI-YPWSZFOLSA-N 0 0 396.534 2.059 40 30 GEEBRN COc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000032504831 524533230 /nfs/dbraw/zinc/53/32/30/524533230.db2.gz QDGLJEMLFNAXMD-IPPLIJEXSA-N 0 0 382.507 2.343 40 30 GEEBRN C[C@H]1C[C@@]2(O)[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C(=O)CO ZINC000118926421 524866749 /nfs/dbraw/zinc/86/67/49/524866749.db2.gz JXAZHECZQDQNMT-XJUPYKTLSA-N 0 0 394.483 2.120 40 30 GEEBRN C=CCN1C(=O)/C(=C/c2cn(CC(=O)OCC)c3ccccc23)C(=O)NC1=S ZINC000408901918 526389173 /nfs/dbraw/zinc/38/91/73/526389173.db2.gz IWRJTBUCRJXMLD-XNTDXEJSSA-N 0 0 397.456 2.017 40 30 GEEBRN C=CCNC(=O)c1cnc(SC)nc1N(C)S(=O)(=O)c1ccc(C)cc1 ZINC000223400797 526662360 /nfs/dbraw/zinc/66/23/60/526662360.db2.gz KERGHZXIBOTANA-UHFFFAOYSA-N 0 0 392.506 2.248 40 30 GEEBRN C=CCOc1c(Br)cc([C@H]2CC(=O)N=C3N=CNN32)cc1OC ZINC000409379121 526821500 /nfs/dbraw/zinc/82/15/00/526821500.db2.gz UKXOURZFVVZNPD-LLVKDONJSA-N 0 0 379.214 2.198 40 30 GEEBRN CCNC(=S)N/N=C/c1cc(I)c(OC)c(OC)c1 ZINC000409371761 528276358 /nfs/dbraw/zinc/27/63/58/528276358.db2.gz HIUMKTGVJFYDRK-VIZOYTHASA-N 0 0 393.250 2.126 40 30 GEEBRN CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(OCC#N)c(OCC)c1 ZINC000408986622 528617535 /nfs/dbraw/zinc/61/75/35/528617535.db2.gz RPBAQEMAWLQOGX-MRXNPFEDSA-N 0 0 375.450 2.344 40 30 GEEBRN CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(C(=O)c1ccc(C#N)cc1)C2 ZINC000096237926 536331184 /nfs/dbraw/zinc/33/11/84/536331184.db2.gz HPGMANPXZHHUJF-QFIPXVFZSA-N 0 0 392.434 2.261 40 30 GEEBRN C=CCN1C[C@@H](C(=O)N[C@@H]2CC(C)(C)Cc3nc(N4CCCC4)ncc32)CC1=O ZINC000012220973 570236316 /nfs/dbraw/zinc/23/63/16/570236316.db2.gz PHPHOGVKLNGNIV-DOTOQJQBSA-N 0 0 397.523 2.241 40 30 GEEBRN N#Cc1cccc(C(=O)N2CC3(C2)CC[C@H](CNC(=O)c2ccncc2)CO3)c1 ZINC000575404111 570301664 /nfs/dbraw/zinc/30/16/64/570301664.db2.gz MKCVFBKNLWMVMD-QGZVFWFLSA-N 0 0 390.443 2.004 40 30 GEEBRN CCCCN1C[C@]2([N+](=O)[O-])c3ccccc3C(=O)[C@]([N+](=O)[O-])(C1)[C@H]2CC(C)=O ZINC000144927398 570516685 /nfs/dbraw/zinc/51/66/85/570516685.db2.gz JKORNPADDKBNBY-WDSOQIARSA-N 0 0 389.408 2.081 40 30 GEEBRN COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225030041 570544156 /nfs/dbraw/zinc/54/41/56/570544156.db2.gz HOADLDBZNVCKQL-UHFFFAOYSA-N 0 0 389.389 2.029 40 30 GEEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1 ZINC000036638768 570567125 /nfs/dbraw/zinc/56/71/25/570567125.db2.gz TVAFKLMOPNJJAL-VIOBMPLLSA-N 0 0 396.534 2.338 40 30 GEEBRN COC(=O)C1=Nc2nnnn2[C@H](c2ccc(C)cc2)C1C(=O)c1cccs1 ZINC000010232391 571003669 /nfs/dbraw/zinc/00/36/69/571003669.db2.gz SOCZTIMHHYDCNL-OAHLLOKOSA-N 0 0 381.417 2.368 40 30 GEEBRN C#CCOc1ccc(/C=N/NC(=S)NCC)cc1I ZINC000107722034 643260866 /nfs/dbraw/zinc/26/08/66/643260866.db2.gz YAJBUODORWKYJZ-CXUHLZMHSA-N 0 0 387.246 2.121 40 30 GEEBRN Cc1ccc(S(=O)(=O)OC[C@@H](O)CNC(=O)c2ccc(Cl)s2)cc1 ZINC000145143446 532297510 /nfs/dbraw/zinc/29/75/10/532297510.db2.gz YXGRVVZPOAOUDU-NSHDSACASA-N 0 0 389.882 2.206 40 30 GEEBRN C=CC(C)(C)[C@]12C[C@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12 ZINC000014687878 203776542 /nfs/dbraw/zinc/77/65/42/203776542.db2.gz SPWSUFUPTSJWNG-PQNVOZIPSA-N 0 0 389.459 2.383 40 30 endogenous,in-man GEEBRN N#C[C@]1([C@@H]2SCC[S@@]2=O)C2=C(C(=O)c3ccccc3C2=O)N2CCC[C@H]21 ZINC000005885645 204156465 /nfs/dbraw/zinc/15/64/65/204156465.db2.gz IPHUNVUCWFGDGB-ZEDGGSCASA-N 0 0 384.482 2.129 40 30 GEEBRN COc1ccc2nc(NCCNC(=S)NC[C@H]3CCCO3)c(C#N)cc2c1 ZINC000035312334 204167054 /nfs/dbraw/zinc/16/70/54/204167054.db2.gz BXMSIRYXQGFGJC-MRXNPFEDSA-N 0 0 385.493 2.170 40 30 GEEBRN O=C1C(=Cc2ccccc2)NC(=S)N1C=C1C(=O)Oc2ccccc2C1=O ZINC000017223123 204609629 /nfs/dbraw/zinc/60/96/29/204609629.db2.gz LAUYHDXDBVCSSV-YYYYSQCPSA-N 0 0 376.393 2.430 40 30 GEEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@]12c1ccccc1N(CC)C2=O ZINC000010326195 205859032 /nfs/dbraw/zinc/85/90/32/205859032.db2.gz NAVKLFCZAQVZIC-AMXDTQDGSA-N 0 0 396.443 2.308 40 30 GEEBRN Cc1ccc2c(c1)nc1n2[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)COC1 ZINC000096112536 206117782 /nfs/dbraw/zinc/11/77/82/206117782.db2.gz VTEMKNGDGOKFDO-HNNXBMFYSA-N 0 0 382.445 2.266 40 30 biogenic,in-vitro GEEBRN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)cc1F ZINC000220083456 533376896 /nfs/dbraw/zinc/37/68/96/533376896.db2.gz BTRYHVXOHPJTRJ-UHFFFAOYSA-N 0 0 379.388 2.436 40 30 GEEBRN COC(=O)COc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409357125 533559451 /nfs/dbraw/zinc/55/94/51/533559451.db2.gz IZKQVCBPGRSGDZ-UHFFFAOYSA-N 0 0 387.779 2.190 40 30 GEEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC ZINC000101312616 519861473 /nfs/dbraw/zinc/86/14/73/519861473.db2.gz DLNYDZSUVYCYMQ-AMVIDYIJSA-N 0 0 398.506 2.105 40 30 GEEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCC)cc1 ZINC000101309001 519861560 /nfs/dbraw/zinc/86/15/60/519861560.db2.gz XYHGSTQIUGVWLN-NHYXNVPJSA-N 0 0 382.507 2.487 40 30 GEEBRN COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000102690430 522259135 /nfs/dbraw/zinc/25/91/35/522259135.db2.gz BOXVZCRJFHCCIO-FPCVCCKLSA-N 0 0 398.463 2.429 40 30 GEEBRN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)ccc1O ZINC000015109779 522955288 /nfs/dbraw/zinc/95/52/88/522955288.db2.gz LLPDMKKPADMMQE-KRWDZBQOSA-N 0 0 387.363 2.111 40 30 GEEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC ZINC000032504836 523820675 /nfs/dbraw/zinc/82/06/75/523820675.db2.gz NKGOSEGNIYKFPW-WDEQPULSSA-N 0 0 382.507 2.343 40 30 GEEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)COC)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101317155 524067192 /nfs/dbraw/zinc/06/71/92/524067192.db2.gz RNQUVRDZQZXEGI-RHDHSSKXSA-N 0 0 396.534 2.059 40 30 GEEBRN O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cc[nH+]cc1 ZINC000408534077 534784687 /nfs/dbraw/zinc/78/46/87/534784687.db2.gz LCVVXBMEYUOMQY-CYBMUJFWSA-N 0 0 387.193 2.446 40 30 GEEBRN C#CCN(C)Cc1nc(C2(O)CCN(C(=O)COc3ccccc3)CC2)cs1 ZINC000225424707 526830061 /nfs/dbraw/zinc/83/00/61/526830061.db2.gz HIXNRZZFXPUQLQ-UHFFFAOYSA-N 0 0 399.516 2.097 40 30 biogenic,in-vitro GEEBRN C#CCOc1c(CC=C)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OCC ZINC000408913521 527086495 /nfs/dbraw/zinc/08/64/95/527086495.db2.gz VIKMKSTVIMQUQM-RVDMUPIBSA-N 0 0 384.457 2.082 40 30 GEEBRN O=[N+]([O-])c1ccccc1/C=N/N1CCN(/N=C\c2ccccc2[N+](=O)[O-])CC1 ZINC000017422784 527397714 /nfs/dbraw/zinc/39/77/14/527397714.db2.gz CHNMAMGSTBEHGQ-LRVMPXQBSA-N 0 0 382.380 2.489 40 30 GEEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)C[C@H](O)[C@@]3(C)[C@@H]1C2 ZINC000514287896 560035752 /nfs/dbraw/zinc/03/57/52/560035752.db2.gz HOYDSWRNOPSBBD-CXAVTBEQSA-N 0 0 380.481 2.054 40 30 biogenic,in-vitro GEEBRN C=CC(C)(C)[C@@]12C[C@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12 ZINC000017106642 560094381 /nfs/dbraw/zinc/09/43/81/560094381.db2.gz SPWSUFUPTSJWNG-LIMLNZRCSA-N 0 0 389.459 2.383 40 30 biogenic,in-vitro GEEBRN C=CCN1C[C@H](C(=O)N[C@H]2CC(C)(C)Cc3nc(N4CCCC4)ncc32)CC1=O ZINC000012220976 570236346 /nfs/dbraw/zinc/23/63/46/570236346.db2.gz PHPHOGVKLNGNIV-WBVHZDCISA-N 0 0 397.523 2.241 40 30 GEEBRN N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](C(=O)N3CCC(F)(F)CC3)C2)c1 ZINC000575402792 570301274 /nfs/dbraw/zinc/30/12/74/570301274.db2.gz CDZQNFCXOKXCSP-QGZVFWFLSA-N 0 0 399.401 2.210 40 30 GEEBRN CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1C ZINC000575426179 570310861 /nfs/dbraw/zinc/31/08/61/570310861.db2.gz OAUHPAMSJMHGSJ-CYBMUJFWSA-N 0 0 378.903 2.222 40 30 GEEBRN C=CC(C)(C)[C@@]12C[C@@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12 ZINC000014687880 570533874 /nfs/dbraw/zinc/53/38/74/570533874.db2.gz SPWSUFUPTSJWNG-RVQXPJMKSA-N 0 0 389.459 2.383 40 30 endogenous,in-man GEEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cccc(N(C)S(C)(=O)=O)c1 ZINC000222411999 570777314 /nfs/dbraw/zinc/77/73/14/570777314.db2.gz ORDKKSNJBUCHMK-UHFFFAOYSA-N 0 0 387.461 2.251 40 30 GEEBRN C=CCNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)nc1NC[C@H]1CCCO1 ZINC000020051720 570940176 /nfs/dbraw/zinc/94/01/76/570940176.db2.gz FOKMHRZFGGDAQO-CQSZACIVSA-N 0 0 393.447 2.058 40 30 aggregator GEEBRN CC(=O)Nc1ccc([C@H](O)C(=NN)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000017838116 570949125 /nfs/dbraw/zinc/94/91/25/570949125.db2.gz WRGNQKACZMRGKU-SYXCRGJESA-N 0 0 385.811 2.344 40 30 GEEBRN COCCOC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000575083828 571043877 /nfs/dbraw/zinc/04/38/77/571043877.db2.gz RWELWGYSCFWKTJ-AYOQOUSVSA-N 0 0 386.404 2.259 40 30 GEEBRN N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C=C2C(=O)NC(=S)NC2=O)c1 ZINC000408891111 231124377 /nfs/dbraw/zinc/12/43/77/231124377.db2.gz LQPDIIIOCYVQCU-UHFFFAOYSA-N 0 0 394.368 2.173 40 30 GEEBRN C=CC(C)(C)[C@]12C[C@H]3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12 ZINC000017106643 203782070 /nfs/dbraw/zinc/78/20/70/203782070.db2.gz SPWSUFUPTSJWNG-NZRRSCNDSA-N 0 0 389.459 2.383 40 30 in-vitro GEEBRN N#Cc1ccc(C(=O)c2ccc(S[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1 ZINC000003780180 204019480 /nfs/dbraw/zinc/01/94/80/204019480.db2.gz IMAFEPKOGMHYNH-LULLPPNCSA-N 0 0 387.482 2.037 40 30 in-man GEEBRN COc1ccc(/C=N/[C@H]2CS(=O)(=O)C[C@@H]2/N=C/c2ccc(OC)cc2)cc1 ZINC000005675702 204146354 /nfs/dbraw/zinc/14/63/54/204146354.db2.gz VUZPQNMRHNKQIV-KXWLNHBPSA-N 0 0 386.473 2.407 40 30 GEEBRN N#Cc1cccc([C@@H](c2nnnn2CCc2ccccc2)N2CCC(O)CC2)c1 ZINC000057710706 205161731 /nfs/dbraw/zinc/16/17/31/205161731.db2.gz LPZCTVSZHAHUHR-NRFANRHFSA-N 0 0 388.475 2.334 40 30 GEEBRN 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40 30 GEEBRN O=C1Nc2ccc(Br)cc2/C1=N/NS(=O)(=O)c1ccccc1 ZINC000006603184 534802538 /nfs/dbraw/zinc/80/25/38/534802538.db2.gz MDQSJNBTXGNLED-UHFFFAOYSA-N 0 0 380.223 2.084 40 30 GEEBRN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000409020421 534850843 /nfs/dbraw/zinc/85/08/43/534850843.db2.gz PCEXGPWHEUOMSG-UDWIEESQSA-N 0 0 380.360 2.062 40 30 GEEBRN CC(=O)CC[C@H]1C(=O)[C@H]2CC=C3CC4(CC[C@]3(C)[C@@H]2[C@@H](O)[C@@H]1C=O)OCCO4 ZINC000004831300 526424713 /nfs/dbraw/zinc/42/47/13/526424713.db2.gz UWEKHUACAASNGY-TYIKBYNUSA-N 0 0 390.476 2.226 40 30 GEEBRN [NH2+]=C([N-]C(=O)OCC1c2ccccc2-c2ccccc21)NCCC[C@@H]([NH3+])C(=O)[O-] ZINC000055129645 526816235 /nfs/dbraw/zinc/81/62/35/526816235.db2.gz NYWSVZSNETUWFO-GOSISDBHSA-N 0 0 396.447 2.446 40 30 GEEBRN C=CCOc1c(OC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409352474 526823931 /nfs/dbraw/zinc/82/39/31/526823931.db2.gz ZDAHFIQRFQDUHA-UHFFFAOYSA-N 0 0 396.359 2.466 40 30 GEEBRN C#CCn1c(C)c(/C=c2\sc3nc(C)c(C)c(=O)n3c2=O)c2cccc(C)c21 ZINC000409032502 527177018 /nfs/dbraw/zinc/17/70/18/527177018.db2.gz CHHCYBCGVWZLCB-WQRHYEAKSA-N 0 0 389.480 2.485 40 30 GEEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CC1 ZINC000101303049 527661291 /nfs/dbraw/zinc/66/12/91/527661291.db2.gz VBNAMHIERXFFRT-GGNAOWBESA-N 0 0 384.910 2.347 40 30 GEEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)C1CC1 ZINC000101313875 527661655 /nfs/dbraw/zinc/66/16/55/527661655.db2.gz SOSRZSUIANZWSB-PTTFWAKNSA-N 0 0 388.873 2.491 40 30 GEEBRN CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1 ZINC000409359861 527963981 /nfs/dbraw/zinc/96/39/81/527963981.db2.gz NXZYHLXBAOMBKN-ZDUSSCGKSA-N 0 0 381.388 2.315 40 30 GEEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)[C@H](O)C[C@@H]3C(C)(C)[C@H](O)CC(=O)[C@]3(C)[C@H]1C2 ZINC000514287792 560035900 /nfs/dbraw/zinc/03/59/00/560035900.db2.gz ALISDIANZNHHTL-SOOBFDHBSA-N 0 0 378.465 2.118 40 30 biogenic,in-vitro GEEBRN O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c1 ZINC000009097068 570210287 /nfs/dbraw/zinc/21/02/87/570210287.db2.gz ANOOLSLBLQVHRF-XLVDTEJUSA-N 0 0 376.350 2.481 40 30 GEEBRN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3N3CCCN23)cc1 ZINC000100165890 570271008 /nfs/dbraw/zinc/27/10/08/570271008.db2.gz LIRWCOCGFMKMCY-UFYCRDLUSA-N 0 0 388.427 2.102 40 30 GEEBRN CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000100937836 570279808 /nfs/dbraw/zinc/27/98/08/570279808.db2.gz SDNUEOONSXNEKS-HAGVPZETSA-N 0 0 378.397 2.327 40 30 GEEBRN Cc1cccc(C)c1NC(=O)[C@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/N ZINC000104278237 570300508 /nfs/dbraw/zinc/30/05/08/570300508.db2.gz BWJPYULRLZRXOR-BHFHOQOQSA-N 0 0 378.432 2.363 40 30 GEEBRN COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1OC ZINC000024209421 570478901 /nfs/dbraw/zinc/47/89/01/570478901.db2.gz OTQUKLSRBGBYIS-UHFFFAOYSA-N 0 0 396.403 2.446 40 30 GEEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC ZINC000036638611 570566952 /nfs/dbraw/zinc/56/69/52/570566952.db2.gz NKGOSEGNIYKFPW-LVPBBDOJSA-N 0 0 382.507 2.343 40 30 GEEBRN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccs1)c1ccc(F)cc1 ZINC000006445951 570669379 /nfs/dbraw/zinc/66/93/79/570669379.db2.gz URDDJZZAGKGDEP-INIZCTEOSA-N 0 0 391.420 2.474 40 30 GEEBRN CCNC(=O)C1=C(c2ccc(OC)cc2)C(=C2C=C(Cl)C(=O)CC2=O)NN1 ZINC000136928081 570670373 /nfs/dbraw/zinc/67/03/73/570670373.db2.gz OLVDDJOCKKMKPE-ATVHPVEESA-N 0 0 387.823 2.052 40 30 in-vitro GEEBRN C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCC[C@H](C)C2)n1 ZINC000260707648 570699702 /nfs/dbraw/zinc/69/97/02/570699702.db2.gz AMTRNSHGHLYRRQ-AWEZNQCLSA-N 0 0 376.530 2.022 40 30 GEEBRN N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)NCc3ccco3)C2)c1 ZINC000585095974 570710652 /nfs/dbraw/zinc/71/06/52/570710652.db2.gz WCGVKTHCRRGYOC-SFHVURJKSA-N 0 0 389.415 2.251 40 30 GEEBRN C[C@H]1c2nc(CC(=O)NCC3CC3)cn2CCN1C(=O)c1cccc(C#N)c1 ZINC000585096191 570710713 /nfs/dbraw/zinc/71/07/13/570710713.db2.gz ASQQUJXNZOAVRE-AWEZNQCLSA-N 0 0 377.448 2.040 40 30 GEEBRN C[C@@H]1c2nc(CC(=O)NC3CCC3)cn2CCN1C(=O)c1cccc(C#N)c1 ZINC000585097250 570710839 /nfs/dbraw/zinc/71/08/39/570710839.db2.gz GZRGDKDUYKHPGX-CQSZACIVSA-N 0 0 377.448 2.183 40 30 GEEBRN N#CCOc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] ZINC000409361542 231195527 /nfs/dbraw/zinc/19/55/27/231195527.db2.gz DANCWCFDAMHRGI-UHFFFAOYSA-N 0 0 399.750 2.448 40 30 GEEBRN C=CCSc1nnc(NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)s1 ZINC000225831464 532488553 /nfs/dbraw/zinc/48/85/53/532488553.db2.gz APDBDYATEGVDFC-LBPRGKRZSA-N 0 0 398.535 2.387 40 30 GEEBRN C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@@]12c1ccccc1NC2=O ZINC000005482486 203755982 /nfs/dbraw/zinc/75/59/82/203755982.db2.gz NJKSHPRTIYLYSC-NRFANRHFSA-N 0 0 398.415 2.032 40 30 GEEBRN Cc1nonc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000035314948 204168519 /nfs/dbraw/zinc/16/85/19/204168519.db2.gz VNKCISKABIUROW-UHFFFAOYSA-N 0 0 383.389 2.300 40 30 GEEBRN CNC(=N)NN=C(C)c1ccc2c(c1)Cc1cc(C(C)=NNC(=N)NC)ccc1-2 ZINC000008648930 204281683 /nfs/dbraw/zinc/28/16/83/204281683.db2.gz HJPFJSMRJYXDET-KTDSDSLMSA-N 0 0 390.495 2.193 40 30 GEEBRN N#Cc1cccc(N2C[C@@]3(CCN(S(=O)(=O)c4cccs4)C3)CC2=O)c1 ZINC000096238905 205548756 /nfs/dbraw/zinc/54/87/56/205548756.db2.gz QCVDCHACVMWESB-SFHVURJKSA-N 0 0 387.486 2.437 40 30 GEEBRN COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C#N)c2)cc1Cl ZINC000226047363 206089487 /nfs/dbraw/zinc/08/94/87/206089487.db2.gz RJISWWMJOFYSQP-UHFFFAOYSA-N 0 0 393.852 2.479 40 30 GEEBRN N#Cc1ccc(O[C@@H]2Cn3nccc3CN(C(=O)Cc3ccsc3)C2)nc1 ZINC000247746547 206134193 /nfs/dbraw/zinc/13/41/93/206134193.db2.gz QAAZJFUOCMRPJV-KRWDZBQOSA-N 0 0 379.445 2.244 40 30 GEEBRN COC1=C[C@H]2C(=C3C2c2c(cc(OC)c(OC)c2OC)CC[C@@H]3NC(C)=O)C1=O ZINC000005160496 206217323 /nfs/dbraw/zinc/21/73/23/206217323.db2.gz VKPVZFOUXUQJMW-VBHSOAQHSA-N 0 0 399.443 2.276 40 30 GEEBRN N#Cc1cccc(CN2CCc3nc(N4CCOCC4)nc(NC4CC4)c3C2)c1 ZINC000096254139 136185922 /nfs/dbraw/zinc/18/59/22/136185922.db2.gz SHBWPSOVECZACD-UHFFFAOYSA-N 0 0 390.491 2.317 40 30 GEEBRN C=C(C)CN(CC)C(=O)COC(=O)C12C[C@H]3C[C@H](CC(NC(C)=O)(C3)C1)C2 ZINC000020975913 518591192 /nfs/dbraw/zinc/59/11/92/518591192.db2.gz AIDFTNFNNFLCOL-AGXSTUJCSA-N 0 0 376.497 2.429 40 30 GEEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)cc1 ZINC000022271159 518915200 /nfs/dbraw/zinc/91/52/00/518915200.db2.gz JQICGRISVIJAER-LJQANCHMSA-N 0 0 388.489 2.277 40 30 GEEBRN CC(C)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302360 519836616 /nfs/dbraw/zinc/83/66/16/519836616.db2.gz KHNXSFWPUXFNJN-DXNFXHBHSA-N 0 0 377.491 2.325 40 30 GEEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC ZINC000101312615 519861388 /nfs/dbraw/zinc/86/13/88/519861388.db2.gz DLNYDZSUVYCYMQ-IPPLIJEXSA-N 0 0 398.506 2.105 40 30 GEEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000032507506 519861487 /nfs/dbraw/zinc/86/14/87/519861487.db2.gz GCTMNZSMXOAZLM-IUTYPILCSA-N 0 0 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IRLMFWJWLVIJQL-NYAYQYMKSA-N 0 0 391.518 2.326 40 30 GEEBRN C=CCN1C(=O)N/C(=C/c2ccc(OC)c(I)c2)C1=O ZINC000409130825 526406003 /nfs/dbraw/zinc/40/60/03/526406003.db2.gz NPIVCHZWCUQTEY-DHZHZOJOSA-N 0 0 384.173 2.379 40 30 GEEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1)C1CC1 ZINC000101315160 527662000 /nfs/dbraw/zinc/66/20/00/527662000.db2.gz WVQJOCRKNDFSAA-WBWGMUNBSA-N 0 0 388.873 2.491 40 30 GEEBRN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OCC(N)=O ZINC000409213468 528201065 /nfs/dbraw/zinc/20/10/65/528201065.db2.gz VULSDDFKIREDOK-RMORIDSASA-N 0 0 397.435 2.117 40 30 GEEBRN C#CCN(C)Cc1nc(C2(O)CCN(C(=O)c3ccc(F)cc3)CC2)cs1 ZINC000225470986 560043206 /nfs/dbraw/zinc/04/32/06/560043206.db2.gz COIZGIRCGSHKIQ-UHFFFAOYSA-N 0 0 387.480 2.471 40 30 biogenic,in-vitro GEEBRN C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)cc1 ZINC000013678304 570242521 /nfs/dbraw/zinc/24/25/21/570242521.db2.gz KZKUIPJLDAFHPW-UHFFFAOYSA-N 0 0 376.434 2.420 40 30 GEEBRN 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40 30 GEEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1 ZINC000245229309 570741785 /nfs/dbraw/zinc/74/17/85/570741785.db2.gz TVAFKLMOPNJJAL-JAYUFEQRSA-N 0 0 396.534 2.338 40 30 GEEBRN N#CCOc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409350881 231195028 /nfs/dbraw/zinc/19/50/28/231195028.db2.gz WCGIPIOULHCDQW-UHFFFAOYSA-N 0 0 399.750 2.448 40 30 GEEBRN COCc1cc(C)n(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(=O)c1C#N ZINC000409411103 231201917 /nfs/dbraw/zinc/20/19/17/231201917.db2.gz CCRUYLSMSUTGGD-UHFFFAOYSA-N 0 0 390.783 2.375 40 30 GEEBRN CN1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)sc2C1 ZINC000408580496 529811978 /nfs/dbraw/zinc/81/19/78/529811978.db2.gz BYIPWZYMFSSCBW-UHFFFAOYSA-N 0 0 395.532 2.368 40 30 GEEBRN O=S(=O)(/N=C1/N(Cc2ccccc2)CCS1(=O)=O)c1ccc(Cl)cc1 ZINC000005837281 531521452 /nfs/dbraw/zinc/52/14/52/531521452.db2.gz CYKAECQSHRIKEK-VLGSPTGOSA-N 0 0 398.893 2.315 40 30 GEEBRN C=CCOc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 ZINC000030940793 206257580 /nfs/dbraw/zinc/25/75/80/206257580.db2.gz OQOKTFZGICLZDU-SFHVURJKSA-N 0 0 388.445 2.417 40 30 GEEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000100937600 208383253 /nfs/dbraw/zinc/38/32/53/208383253.db2.gz PZKJVQWMIJXSJO-OXLCNLPBSA-N 0 0 376.862 2.491 40 30 GEEBRN CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000100972824 208384386 /nfs/dbraw/zinc/38/43/86/208384386.db2.gz XZXMNLSUUAOMCW-OUVQVPGASA-N 0 0 377.285 2.478 40 30 GEEBRN CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 ZINC000101104069 208387814 /nfs/dbraw/zinc/38/78/14/208387814.db2.gz UUVNNQNWWCJGFJ-ZZDFFKCPSA-N 0 0 389.296 2.070 40 30 GEEBRN N#Cc1c(SCC(=O)Nc2cccc(C#N)c2)sc2c1[nH]c(=O)[nH]c2=O ZINC000004987753 208546911 /nfs/dbraw/zinc/54/69/11/208546911.db2.gz HRBRGEFQHJLWFA-UHFFFAOYSA-N 0 0 383.414 2.164 40 30 GEEBRN COCCN(C)S(=O)(=O)c1csc(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000006681469 208680749 /nfs/dbraw/zinc/68/07/49/208680749.db2.gz KRQGTULTHOWLPP-UHFFFAOYSA-N 0 0 379.463 2.139 40 30 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SFGQJMBJEHZMFW-UHFFFAOYSA-N 0 0 377.396 2.387 40 30 GEEBRN CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccccc21 ZINC000038849891 570428922 /nfs/dbraw/zinc/42/89/22/570428922.db2.gz RKWWDHFPMUDHNF-GOSISDBHSA-N 0 0 385.445 2.308 40 30 GEEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCC)cc1 ZINC000005516303 570443977 /nfs/dbraw/zinc/44/39/77/570443977.db2.gz XYHGSTQIUGVWLN-WPIBOPBSSA-N 0 0 382.507 2.487 40 30 GEEBRN N/N=C1/C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)[C@@H]1c1nc2ccccc2s1 ZINC000005722314 570453077 /nfs/dbraw/zinc/45/30/77/570453077.db2.gz ZEWKEPCUNIRPFL-JPHFOSBYSA-N 0 0 398.831 2.491 40 30 GEEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3[C@](C)(CO)[C@@H]4O[C@@H]4C(=O)[C@]3(C)[C@H]1C2 ZINC000514288210 570492852 /nfs/dbraw/zinc/49/28/52/570492852.db2.gz WQOKQNWHPRUKFG-RNOXCRDQSA-N 0 0 376.449 2.136 40 30 biogenic,in-vitro GEEBRN Cc1cc(C)c2nc(SCC(=O)Nc3c(C)[nH]c(=O)[nH]c3=O)c(C#N)cc2c1 ZINC000004857187 570638315 /nfs/dbraw/zinc/63/83/15/570638315.db2.gz LRXRHXVSRKOKGU-UHFFFAOYSA-N 0 0 395.444 2.139 40 30 GEEBRN CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Cl)c1OCC#N ZINC000059139777 570650766 /nfs/dbraw/zinc/65/07/66/570650766.db2.gz BGSPRXZYRPDMFT-UHFFFAOYSA-N 0 0 393.852 2.240 40 30 GEEBRN N#Cc1c2cc(-c3ccc(Cl)cc3)n(N)c(=O)c2nn(-c2ccccc2)c1=O ZINC000005604614 570666997 /nfs/dbraw/zinc/66/69/97/570666997.db2.gz PBOWYVFWZMSMLK-UHFFFAOYSA-N 0 0 389.802 2.453 40 30 GEEBRN CC[C@@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000105350174 570734069 /nfs/dbraw/zinc/73/40/69/570734069.db2.gz PGUYIOUTQNSYBR-OZBYBUAOSA-N 0 0 395.550 2.400 40 30 GEEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(CC)cc3)N2N1 ZINC000588225156 570744464 /nfs/dbraw/zinc/74/44/64/570744464.db2.gz VZVCPCVCOGGXSI-LJQANCHMSA-N 0 0 376.485 2.311 40 30 GEEBRN CCOc1ccc([C@@H]2C(C(=O)OC)=C3C(=O)NCCN3C3=C2C(=O)CCC3)cc1 ZINC000009926795 570777497 /nfs/dbraw/zinc/77/74/97/570777497.db2.gz WRYXWHFBRLXIKJ-KRWDZBQOSA-N 0 0 396.443 2.049 40 30 GEEBRN 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40 30 GEEBRN COc1ccc(CN2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000032508326 524018900 /nfs/dbraw/zinc/01/89/00/524018900.db2.gz WYKLZYKDFPRBPP-IUTYPILCSA-N 0 0 396.534 2.338 40 30 GEEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000101075773 526386656 /nfs/dbraw/zinc/38/66/56/526386656.db2.gz DPVSWUOKBXEBRG-NWKFZWBHSA-N 0 0 389.296 2.070 40 30 GEEBRN C/N=C1\S/C(=C\c2cc(Br)c(N3CCOCC3)o2)C(=O)N1C ZINC000408856837 526416445 /nfs/dbraw/zinc/41/64/45/526416445.db2.gz LPWPJXWTBOWFGC-GGYZLSAUSA-N 0 0 386.271 2.411 40 30 GEEBRN C=CCNC(=S)N/N=C/c1ccc(OC)c(Cn2nnc3ccccc32)c1 ZINC000008209244 526662935 /nfs/dbraw/zinc/66/29/35/526662935.db2.gz HCTNGYNMNRGHMB-CIAFOILYSA-N 0 0 380.477 2.472 40 30 GEEBRN N=C(NN=Cc1ccc([N+](=O)[O-])cc1)C(=N)NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000104369742 526825113 /nfs/dbraw/zinc/82/51/13/526825113.db2.gz LAIMSBXSEHDVCL-QJUDHZBZSA-N 0 0 382.340 2.005 40 30 GEEBRN C#CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OCC ZINC000408831467 527087350 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Cn1c2nc3n(cc(-c4ccccc4)n3-c3ccc(C#N)cc3)c2c(=O)n(C)c1=O ZINC000001437202 209327658 /nfs/dbraw/zinc/32/76/58/209327658.db2.gz PIDCLQDWPDLWJA-UHFFFAOYSA-N 0 0 396.410 2.214 40 30 GEEBRN C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000013520176 209234771 /nfs/dbraw/zinc/23/47/71/209234771.db2.gz ZCAYUOKEIPMTMF-PPUNREKOSA-N 0 0 376.493 2.028 40 30 GEEBRN CC(C)C(=O)NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1 ZINC000019086168 209173778 /nfs/dbraw/zinc/17/37/78/209173778.db2.gz DWCJHCNRTHAYQD-UHFFFAOYSA-N 0 0 383.492 2.381 40 30 GEEBRN C#CC(C)(C)NC(=O)[C@H]1C[C@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 ZINC000012185379 209164571 /nfs/dbraw/zinc/16/45/71/209164571.db2.gz OHALYXYAEXAWNI-ASMXSIKISA-N 0 0 382.460 2.478 40 30 GEEBRN N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](Sc3ccccc3)[C@H]2O)c1 ZINC000012483404 211683334 /nfs/dbraw/zinc/68/33/34/211683334.db2.gz IXTVVUVIWRHRIF-UJWQCDCRSA-N 0 0 397.456 2.325 40 30 biogenic,in-vitro GEEBRN 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136201074 /nfs/dbraw/zinc/20/10/74/136201074.db2.gz FKIBYMYFFFELHN-HUUCEWRRSA-N 0 0 379.464 2.226 40 30 GEEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)c1cccnc1)OCO3 ZINC000035311932 221816733 /nfs/dbraw/zinc/81/67/33/221816733.db2.gz QVBLJDBVQRCMOU-UHFFFAOYSA-N 0 0 375.388 2.462 40 30 GEEBRN C=CCN1CCN(C(=O)COC)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019592854 518861666 /nfs/dbraw/zinc/86/16/66/518861666.db2.gz MTJVWSAPVIJNNH-OAQYLSRUSA-N 0 0 393.487 2.411 40 30 GEEBRN C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCC(=O)C(C)(C)C)c(=O)c21 ZINC000072335378 519261844 /nfs/dbraw/zinc/26/18/44/519261844.db2.gz NAFUZNZHFGXORN-UHFFFAOYSA-N 0 0 384.436 2.170 40 30 GEEBRN CC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=S)Nc1ccccc1 ZINC000102922363 519353827 /nfs/dbraw/zinc/35/38/27/519353827.db2.gz BEWQTVKDUAZHKL-HMMYKYKNSA-N 0 0 376.463 2.130 40 30 GEEBRN CC(C)n1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000059365091 519921765 /nfs/dbraw/zinc/92/17/65/519921765.db2.gz RQGHUTVVKYDLJO-ZBKNUEDVSA-N 0 0 392.822 2.253 40 30 GEEBRN 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ZINC000005834682 570458681 /nfs/dbraw/zinc/45/86/81/570458681.db2.gz BDTWIWNBXPDRRC-GALSKICNSA-N 0 0 396.403 2.408 40 30 GEEBRN O=[N+]([O-])c1ccc(/C=N\N2CCN(/N=C\c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000031670177 570505445 /nfs/dbraw/zinc/50/54/45/570505445.db2.gz SSNZYPMBMYCENQ-AXPXABNXSA-N 0 0 382.380 2.489 40 30 GEEBRN O=C1C(=Cc2ccccc2)NC(=S)N1C=C1C(=O)Oc2ccccc2C1=O ZINC000008665091 570537130 /nfs/dbraw/zinc/53/71/30/570537130.db2.gz LAUYHDXDBVCSSV-ZSCLYWQPSA-N 0 0 376.393 2.430 40 30 GEEBRN CC1=C(C(=O)OC[C@H](O)CO)[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O ZINC000035183186 570550178 /nfs/dbraw/zinc/55/01/78/570550178.db2.gz QQZRDFDULZDKRH-BEFAXECRSA-N 0 0 391.423 2.151 40 30 GEEBRN COc1ccc([C@H](CC(=O)Nc2ccc(CC#N)cc2)NS(C)(=O)=O)cc1 ZINC000225953635 570635953 /nfs/dbraw/zinc/63/59/53/570635953.db2.gz OIGDJVXHWZJZHY-SFHVURJKSA-N 0 0 387.461 2.380 40 30 GEEBRN N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)NCc3ccco3)C2)c1 ZINC000585095973 570710643 /nfs/dbraw/zinc/71/06/43/570710643.db2.gz 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Cc1nc(NC(=O)CN2CCC[C@H]2Cn2cccn2)sc1C(=O)N(C)C ZINC000019656804 571023880 /nfs/dbraw/zinc/02/38/80/571023880.db2.gz HIFSMMSCPVPVEX-ZDUSSCGKSA-N 0 0 376.486 2.102 40 30 GEEBRN COCCOC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000575083829 571043912 /nfs/dbraw/zinc/04/39/12/571043912.db2.gz RWELWGYSCFWKTJ-MNEFBYGVSA-N 0 0 386.404 2.259 40 30 GEEBRN N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1C[C@@H]1CCCO1 ZINC000225871413 231036327 /nfs/dbraw/zinc/03/63/27/231036327.db2.gz UBDFCXMYUGAENV-KRWDZBQOSA-N 0 0 395.463 2.176 40 30 GEEBRN COc1nc(N=NCc2ccc(Cl)cc2Cl)nc(N2CCOCC2)n1 ZINC000408718258 231104878 /nfs/dbraw/zinc/10/48/78/231104878.db2.gz GCRKKAIUVOKJOO-GIJQJNRQSA-N 0 0 383.239 2.470 40 30 GEEBRN Cc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccc3Cl)CN2)cc1 ZINC000019332657 531576231 /nfs/dbraw/zinc/57/62/31/531576231.db2.gz LWHAPNYOMQPGNZ-UHFFFAOYSA-N 0 0 378.885 2.303 40 30 GEEBRN C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2cccc(C)c2)n(C)c1=O ZINC000010335252 209332737 /nfs/dbraw/zinc/33/27/37/209332737.db2.gz JFTVEKJUATUCQJ-HNNXBMFYSA-N 0 0 392.463 2.348 40 30 GEEBRN COc1ccc(Br)cc1[C@H]1C2C(=O)CCCC2=Nc2nnnn21 ZINC000000936947 212061169 /nfs/dbraw/zinc/06/11/69/212061169.db2.gz LAURKMGOYUBCMG-AWEZNQCLSA-N 0 0 376.214 2.466 40 30 GEEBRN C=CCOc1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 ZINC000030940795 209179232 /nfs/dbraw/zinc/17/92/32/209179232.db2.gz OQOKTFZGICLZDU-GOSISDBHSA-N 0 0 388.445 2.417 40 30 GEEBRN C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000005006488 209139754 /nfs/dbraw/zinc/13/97/54/209139754.db2.gz DMZVKBJAWAEGHL-LFIBNONCSA-N 0 0 392.367 2.079 40 30 GEEBRN C/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1 ZINC000014723276 211707105 /nfs/dbraw/zinc/70/71/05/211707105.db2.gz HNVJWWBKFFDQAA-CFYHUVDUSA-N 0 0 386.400 2.298 40 30 biogenic,in-vitro GEEBRN COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000005445574 211567598 /nfs/dbraw/zinc/56/75/98/211567598.db2.gz QTFZOECXYKAQBX-SFHVURJKSA-N 0 0 395.367 2.167 40 30 GEEBRN CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000100972825 211395175 /nfs/dbraw/zinc/39/51/75/211395175.db2.gz XZXMNLSUUAOMCW-AQUFRFDZSA-N 0 0 377.285 2.478 40 30 GEEBRN COC(=O)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 ZINC000409245280 533962172 /nfs/dbraw/zinc/96/21/72/533962172.db2.gz QFTVVSNOEJDNIZ-HYARGMPZSA-N 0 0 382.416 2.461 40 30 GEEBRN C(=N/N1CCN(/N=C\c2ccc3c(c2)OCO3)CC1)\c1ccc2c(c1)OCO2 ZINC000017422544 518377095 /nfs/dbraw/zinc/37/70/95/518377095.db2.gz ZYHHWOPKGNFKBJ-ZCJKAFFOSA-N 0 0 380.404 2.130 40 30 GEEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1 ZINC000032508400 519905293 /nfs/dbraw/zinc/90/52/93/519905293.db2.gz JDWCACXJUCVHIU-YTRIFDNDSA-N 0 0 382.507 2.487 40 30 GEEBRN CCOc1cc(/C=N\n2nnnc2N)cc([N+](=O)[O-])c1OCc1ccccc1 ZINC000033674060 520647154 /nfs/dbraw/zinc/64/71/54/520647154.db2.gz NBWUZGCARBFICL-GRSHGNNSSA-N 0 0 383.368 2.023 40 30 GEEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1 ZINC000032507707 521066563 /nfs/dbraw/zinc/06/65/63/521066563.db2.gz IRCLKEONUIMSBL-URAGBOGZSA-N 0 0 388.898 2.360 40 30 GEEBRN COc1c(O)c(-c2ccc(O)cc2)c(O)cc1C1=CC(=O)C[C@H](OC)C(=O)O1 ZINC000031157475 521865797 /nfs/dbraw/zinc/86/57/97/521865797.db2.gz PHJBAEPUTMLVER-INIZCTEOSA-N 0 0 386.356 2.351 40 30 biogenic,in-vitro GEEBRN CN(C)/C=C(\C(=O)C(F)(F)F)c1nnnn1-c1ccc(Br)cc1 ZINC000033376615 523968032 /nfs/dbraw/zinc/96/80/32/523968032.db2.gz CQSIKSZGAGTGPD-JXMROGBWSA-N 0 0 390.163 2.459 40 30 GEEBRN COc1ccc(CN2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318473 524018559 /nfs/dbraw/zinc/01/85/59/524018559.db2.gz GRGFEWGMUYJDHN-RGEMVIMISA-N 0 0 396.534 2.338 40 30 GEEBRN Cc1cccc(C)c1N1C(=O)C(=O)[C@@H](c2nc3ccccc3s2)/C(=N/N)C1=O ZINC000104278012 524266990 /nfs/dbraw/zinc/26/69/90/524266990.db2.gz ZAQWKRIDRLFICA-ZOKHCUHISA-N 0 0 392.440 2.454 40 30 GEEBRN COc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000032504829 524533756 /nfs/dbraw/zinc/53/37/56/524533756.db2.gz QDGLJEMLFNAXMD-MAYDYTAKSA-N 0 0 382.507 2.343 40 30 GEEBRN C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C ZINC000408560930 526574810 /nfs/dbraw/zinc/57/48/10/526574810.db2.gz FSTHILVCUYKRRP-UHFFFAOYSA-N 0 0 386.473 2.427 40 30 GEEBRN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OC ZINC000408903364 527087590 /nfs/dbraw/zinc/08/75/90/527087590.db2.gz RPMSYNGGAROOSO-XYOKQWHBSA-N 0 0 390.848 2.173 40 30 GEEBRN O=S(=O)(N(c1cccc(F)c1)S(=O)(=O)C(F)(F)F)C(F)(F)F ZINC000067800026 527201723 /nfs/dbraw/zinc/20/17/23/527201723.db2.gz GEHNYRLFHODDAT-UHFFFAOYSA-N 0 0 375.243 2.331 40 30 GEEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OC)c(O)c2)C1=O ZINC000409080027 528618590 /nfs/dbraw/zinc/61/85/90/528618590.db2.gz HKQGQDODGQQHOS-LCYFTJDESA-N 0 0 377.418 2.359 40 30 GEEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@@H]1C2 ZINC000514287897 560035756 /nfs/dbraw/zinc/03/57/56/560035756.db2.gz HOYDSWRNOPSBBD-DECNHPNNSA-N 0 0 380.481 2.054 40 30 biogenic,in-vitro GEEBRN CC(C)N1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[C@H]1CO ZINC000072321171 560076836 /nfs/dbraw/zinc/07/68/36/560076836.db2.gz QIYGHAOOHWPSHR-TZIWHRDSSA-N 0 0 393.443 2.480 40 30 biogenic,in-vitro GEEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)NC[C@H]1CCCO1)OCCO3 ZINC000035289042 570281107 /nfs/dbraw/zinc/28/11/07/570281107.db2.gz WSDLYAFSEHZDOY-CQSZACIVSA-N 0 0 385.445 2.265 40 30 GEEBRN N#Cc1cccc(C(=O)N2CC3(C2)CC[C@@H](CNC(=O)c2ccncc2)CO3)c1 ZINC000575404110 570301782 /nfs/dbraw/zinc/30/17/82/570301782.db2.gz MKCVFBKNLWMVMD-KRWDZBQOSA-N 0 0 390.443 2.004 40 30 GEEBRN N=C(N/N=C\c1cccc([N+](=O)[O-])c1)C(=N)N/N=C\c1cccc([N+](=O)[O-])c1 ZINC000104369020 570301948 /nfs/dbraw/zinc/30/19/48/570301948.db2.gz CSHXMCLBPGZPCS-QJUDHZBZSA-N 0 0 382.340 2.005 40 30 GEEBRN N#CCc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000030853076 570498643 /nfs/dbraw/zinc/49/86/43/570498643.db2.gz LNSBCDFRYXKCLL-UHFFFAOYSA-N 0 0 399.472 2.167 40 30 GEEBRN CC(=O)Nc1ccc(/C=N/NC(=S)N/N=C\c2ccc(NC(C)=O)cc2)cc1 ZINC000038798997 570583459 /nfs/dbraw/zinc/58/34/59/570583459.db2.gz KFVZINZMHLDROV-WELBJSHPSA-N 0 0 396.476 2.436 40 30 GEEBRN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccccc1F ZINC000225589962 570591877 /nfs/dbraw/zinc/59/18/77/570591877.db2.gz LXSVSLDRWDXGTJ-UHFFFAOYSA-N 0 0 375.425 2.292 40 30 GEEBRN COC(=O)c1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000005408813 570664039 /nfs/dbraw/zinc/66/40/39/570664039.db2.gz BLNMOTVRQKKNGU-QGZVFWFLSA-N 0 0 397.383 2.356 40 30 GEEBRN CCOc1cccc([C@@H]2C(C(=O)OC)=C3C(=O)NCCN3C3=C2C(=O)CCC3)c1 ZINC000010339275 570789643 /nfs/dbraw/zinc/78/96/43/570789643.db2.gz GZHOWWZTADXTKH-KRWDZBQOSA-N 0 0 396.443 2.049 40 30 GEEBRN COc1c(Br)cc(Br)cc1C(=O)Nc1nnnn1C ZINC000006861571 531534042 /nfs/dbraw/zinc/53/40/42/531534042.db2.gz UVNMHZBQYKHFBO-UHFFFAOYSA-N 0 0 391.023 2.380 40 30 GEEBRN C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000014221941 531564061 /nfs/dbraw/zinc/56/40/61/531564061.db2.gz CFZBKFPVVMQQIW-LBPRGKRZSA-N 0 0 387.299 2.152 40 30 GEEBRN CCCCCN1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1 ZINC000030874652 531641232 /nfs/dbraw/zinc/64/12/32/531641232.db2.gz UFHWKNBLOJCQFL-UHFFFAOYSA-N 0 0 389.319 2.094 40 30 GEEBRN C=CCN1C[C@@H](C(=O)N[C@H]2CC(C)(C)Cc3nc(N4CCCC4)ncc32)CC1=O ZINC000012220974 212096317 /nfs/dbraw/zinc/09/63/17/212096317.db2.gz PHPHOGVKLNGNIV-RDJZCZTQSA-N 0 0 397.523 2.241 40 30 GEEBRN Cc1ccccc1N=C1SCCN1C(=O)CN1C(=O)NC2(CCCC2)C1=O ZINC000013009766 221256758 /nfs/dbraw/zinc/25/67/58/221256758.db2.gz FQGBDPHXOXAZAV-ZZEZOPTASA-N 0 0 386.477 2.423 40 30 GEEBRN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)CCC1 ZINC000014608308 221313433 /nfs/dbraw/zinc/31/34/33/221313433.db2.gz PTDNPJLHBHBWRC-QFIPXVFZSA-N 0 0 396.443 2.452 40 30 GEEBRN COc1ccc(CN2C(=O)CO[C@H]3CN(Cc4cccc(C#N)c4)C[C@H]32)cc1 ZINC000067897210 222167168 /nfs/dbraw/zinc/16/71/68/222167168.db2.gz HIDBYSYRNRCXIZ-RTWAWAEBSA-N 0 0 377.444 2.179 40 30 biogenic,in-vitro GEEBRN C=CCNC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 ZINC000022232453 518896269 /nfs/dbraw/zinc/89/62/69/518896269.db2.gz KOTRNRHNSKRHSC-UHFFFAOYSA-N 0 0 392.452 2.473 40 30 GEEBRN CC(C)c1ccccc1N1C(=NC(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316646 519844236 /nfs/dbraw/zinc/84/42/36/519844236.db2.gz CQEIESWPUKYCEI-IUTYPILCSA-N 0 0 377.491 2.325 40 30 GEEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC ZINC000032634515 521067878 /nfs/dbraw/zinc/06/78/78/521067878.db2.gz BEKRDBXYHMTNJB-URAGBOGZSA-N 0 0 388.898 2.360 40 30 GEEBRN CN(C)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101299903 522217321 /nfs/dbraw/zinc/21/73/21/522217321.db2.gz ANAUNPNCZCKBAK-YKHTYXQRSA-N 0 0 395.550 2.400 40 30 GEEBRN COCc1nn2c(nnc3c(=O)n(CCS)ccc32)c1-c1ccc(F)cc1 ZINC000040392095 523247978 /nfs/dbraw/zinc/24/79/78/523247978.db2.gz AUABNDYJIQRCGL-UHFFFAOYSA-N 0 0 385.424 2.322 40 30 GEEBRN C=CCN1C(=O)/C(=C/c2ccc(I)cc2)C(=O)NC1=S ZINC000408902562 526389621 /nfs/dbraw/zinc/38/96/21/526389621.db2.gz KAMNDDOJWVEHHN-DHZHZOJOSA-N 0 0 398.225 2.104 40 30 GEEBRN N#C[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000013777128 526515073 /nfs/dbraw/zinc/51/50/73/526515073.db2.gz WPODMFNWOAQUAS-NASSWSRMSA-N 0 0 399.406 2.497 40 30 GEEBRN [NH2+]=C([N-]C(=O)OCC1c2ccccc2-c2ccccc21)NCCC[C@H]([NH3+])C(=O)[O-] ZINC000055129643 526816062 /nfs/dbraw/zinc/81/60/62/526816062.db2.gz NYWSVZSNETUWFO-SFHVURJKSA-N 0 0 396.447 2.446 40 30 GEEBRN CCOC(=O)COc1ccc(C=NN2C(=O)CSC2=S)cc1OCC ZINC000409353144 528841452 /nfs/dbraw/zinc/84/14/52/528841452.db2.gz YOSYWMFXKHCSIK-CAOOACKPSA-N 0 0 382.463 2.221 40 30 GEEBRN O=[N+]([O-])c1ccccc1/C=N/N1CCN(/N=C/c2ccccc2[N+](=O)[O-])CC1 ZINC000001700804 570267168 /nfs/dbraw/zinc/26/71/68/570267168.db2.gz CHNMAMGSTBEHGQ-IWGRKNQJSA-N 0 0 382.380 2.489 40 30 GEEBRN C=CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000100972996 570280045 /nfs/dbraw/zinc/28/00/45/570280045.db2.gz 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