smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(=O)[n-]c(=O)c2cc(S(=O)(=O)N[C@@]3(C)CC=CCC3)cnc21 ZINC000332618441 215190524 /nfs/dbraw/zinc/19/05/24/215190524.db2.gz RKVBVHVXYUJZDV-HNNXBMFYSA-N -1 3 350.400 0.811 50 0 FCAAHM C[C@]1(c2ccc(C(=O)N3CCOC[C@]34CCOC4)cc2)NC(=O)[N-]C1=O ZINC000282271680 212823489 /nfs/dbraw/zinc/82/34/89/212823489.db2.gz UQPZNOBMTKQULG-QZTJIDSGSA-N -1 3 359.382 0.373 50 0 FCAAHM COc1cccc([C@@H]2C3=C(COC3=O)Nc3[nH]c(=O)[n-]c(=O)c32)c1OC ZINC000007778833 204306616 /nfs/dbraw/zinc/30/66/16/204306616.db2.gz DHCWXPCEOVNNGA-SNVBAGLBSA-N -1 3 357.322 0.449 50 0 FCAAHM CN1CCN([N-]C(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000075163715 205036229 /nfs/dbraw/zinc/03/62/29/205036229.db2.gz IWZXECSHMBIZLX-UHFFFAOYSA-N -1 3 355.324 0.573 50 0 FCAAHM COc1ccc(NC(=O)c2cnn[n-]2)cc1S(=O)(=O)N1CCOCC1 ZINC000040151226 205060167 /nfs/dbraw/zinc/06/01/67/205060167.db2.gz RSHWVNFTCKBRCQ-UHFFFAOYSA-N -1 3 367.387 0.087 50 0 FCAAHM COc1ccc(NC(=O)c2c[n-]nn2)cc1S(=O)(=O)N1CCOCC1 ZINC000040151226 205060171 /nfs/dbraw/zinc/06/01/71/205060171.db2.gz RSHWVNFTCKBRCQ-UHFFFAOYSA-N -1 3 367.387 0.087 50 0 FCAAHM COc1ccc(NC(=O)c2cn[n-]n2)cc1S(=O)(=O)N1CCOCC1 ZINC000040151226 205060175 /nfs/dbraw/zinc/06/01/75/205060175.db2.gz RSHWVNFTCKBRCQ-UHFFFAOYSA-N -1 3 367.387 0.087 50 0 FCAAHM CN(C)CCN(CC(=O)[O-])C(=O)[C@@H]1CCN(c2ccc(F)c(F)c2)C1=O ZINC000299751331 205131857 /nfs/dbraw/zinc/13/18/57/205131857.db2.gz QKGYAIOBNOLECX-LBPRGKRZSA-N -1 3 369.368 0.793 50 0 FCAAHM O=C1[N-]C(=O)[C@H](Cc2nc(C3CC3)nn2-c2ccc3c(c2)OCCO3)N1 ZINC000065462872 205351533 /nfs/dbraw/zinc/35/15/33/205351533.db2.gz WQTZYPROCUHRDM-NSHDSACASA-N -1 3 355.354 0.666 50 0 FCAAHM Nc1nc(NCc2cccc(-c3nnn[n-]3)c2)cc(N2CCOCC2)n1 ZINC000065394445 205344460 /nfs/dbraw/zinc/34/44/60/205344460.db2.gz DOYKDOSNVNEATD-UHFFFAOYSA-N -1 3 353.390 0.688 50 0 FCAAHM Nc1nc(NCc2cccc(-c3nn[n-]n3)c2)cc(N2CCOCC2)n1 ZINC000065394445 205344464 /nfs/dbraw/zinc/34/44/64/205344464.db2.gz DOYKDOSNVNEATD-UHFFFAOYSA-N -1 3 353.390 0.688 50 0 FCAAHM O=C([O-])c1c2c(sc1S(=O)(=O)NCCn1cccn1)CNCC2 ZINC000067739680 205387468 /nfs/dbraw/zinc/38/74/68/205387468.db2.gz HCDFGWLJRFPRAY-UHFFFAOYSA-N -1 3 356.429 0.267 50 0 FCAAHM CCn1nc(C(=O)[O-])c2c1CC[C@H](N1Cc3nc(C)n(C)c(=O)c3C1)C2 ZINC000067851217 205398016 /nfs/dbraw/zinc/39/80/16/205398016.db2.gz MABRMNUFCFZIQD-NSHDSACASA-N -1 3 357.414 0.876 50 0 FCAAHM COc1ccc(C(=O)N2CCc3c(nc(N(C)C)[n-]c3=O)C2)c(OC)n1 ZINC000072135171 205476907 /nfs/dbraw/zinc/47/69/07/205476907.db2.gz QVMRFMUEFIJYKV-UHFFFAOYSA-N -1 3 359.386 0.447 50 0 FCAAHM Cc1ncc(CC(=O)N[C@@H]2CC(=O)N(C3Cc4ccccc4C3)C2)c(=O)[n-]1 ZINC000072140255 205479399 /nfs/dbraw/zinc/47/93/99/205479399.db2.gz JXQAKWNPUHLWBH-MRXNPFEDSA-N -1 3 366.421 0.505 50 0 FCAAHM COc1ccc([N-]S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1OC ZINC000004270178 206173587 /nfs/dbraw/zinc/17/35/87/206173587.db2.gz QGBSYYZYIBWJPO-UHFFFAOYSA-N -1 3 369.399 0.210 50 0 FCAAHM CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(=O)[O-] ZINC000004082648 206168160 /nfs/dbraw/zinc/16/81/60/206168160.db2.gz OJIRHANHUPWVSD-XBFCOCLRSA-N -1 3 373.519 0.921 50 0 biogenic FCAAHM CCOc1nn(CC)cc1C(=O)[N-]c1nnc(SCC(N)=O)s1 ZINC000021011451 206348740 /nfs/dbraw/zinc/34/87/40/206348740.db2.gz GBAASFBDFBEOIN-UHFFFAOYSA-N -1 3 356.433 0.983 50 0 FCAAHM COc1ccc([C@H](NC(=O)c2cn(C)c(=O)[n-]c2=O)c2ccncc2)cc1 ZINC000215680002 206350728 /nfs/dbraw/zinc/35/07/28/206350728.db2.gz WFQPKMHMMKIEJM-INIZCTEOSA-N -1 3 366.377 0.997 50 0 FCAAHM Cc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000215952497 206353006 /nfs/dbraw/zinc/35/30/06/206353006.db2.gz XLRRXSIZHDFREF-CQSZACIVSA-N -1 3 359.361 0.843 50 0 FCAAHM CC(C)c1nc(N2CC[C@@]3(O)CCN(C(=O)N(C)C)C[C@H]3C2)cc(=O)[n-]1 ZINC000095373775 132209029 /nfs/dbraw/zinc/20/90/29/132209029.db2.gz VIUOJTORGOPVMX-FZKQIMNGSA-N -1 3 363.462 0.838 50 0 FCAAHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccnc(N2CCOCC2)n1 ZINC000211102619 132269375 /nfs/dbraw/zinc/26/93/75/132269375.db2.gz VTIMTFFJVHEIFS-UHFFFAOYSA-N -1 3 353.404 0.397 50 0 FCAAHM Cc1cccc(N2CCN(CC(=O)N[C@H]3C[C@@H](C(=O)[O-])N(C)C3)CC2)c1 ZINC000252490781 229282134 /nfs/dbraw/zinc/28/21/34/229282134.db2.gz LAWPSQAOTCPXRQ-RDJZCZTQSA-N -1 3 360.458 0.391 50 0 FCAAHM Cc1cc(C(=O)N2Cc3nc(C)[n-]c(=O)c3C2)cc(S(N)(=O)=O)c1C ZINC000299787569 488874587 /nfs/dbraw/zinc/87/45/87/488874587.db2.gz PESMYFCLDOXHRS-UHFFFAOYSA-N -1 3 362.411 0.911 50 0 FCAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)N1CCN(c2ccccc2Cl)CC1 ZINC000012516238 487553410 /nfs/dbraw/zinc/55/34/10/487553410.db2.gz BSPSHXHBYJRBIT-GFCCVEGCSA-N -1 3 350.806 0.977 50 0 FCAAHM C[C@@H]1CN(CCCNC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)C[C@@H](C)O1 ZINC000012752586 487557161 /nfs/dbraw/zinc/55/71/61/487557161.db2.gz OVARFZQNJLIHEQ-ZIAGYGMSSA-N -1 3 374.441 0.718 50 0 FCAAHM O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1ccc(N2CCOCC2)nc1 ZINC000014241239 487571047 /nfs/dbraw/zinc/57/10/47/487571047.db2.gz DWHLEHOATQNXLD-UHFFFAOYSA-N -1 3 373.413 0.818 50 0 FCAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)N[C@H]1CCS(=O)(=O)C1 ZINC000015905804 487584758 /nfs/dbraw/zinc/58/47/58/487584758.db2.gz AETSJWURUVBECZ-QMMMGPOBSA-N -1 3 358.470 0.929 50 0 FCAAHM NC(=O)[C@H](OC(=O)C[N-]S(=O)(=O)Cc1ccccc1)c1ccccc1 ZINC000021308031 487614906 /nfs/dbraw/zinc/61/49/06/487614906.db2.gz NLXPZFOHHADMAC-MRXNPFEDSA-N -1 3 362.407 0.876 50 0 FCAAHM CO[N-]C(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000023041205 487628468 /nfs/dbraw/zinc/62/84/68/487628468.db2.gz WHTLIKNJQUBZRD-UHFFFAOYSA-N -1 3 358.416 0.974 50 0 FCAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N=c1[nH]c2ccccc2[nH]1 ZINC000028647475 487710426 /nfs/dbraw/zinc/71/04/26/487710426.db2.gz CBOQVJOOIQVVOR-VIFPVBQESA-N -1 3 363.399 0.895 50 0 FCAAHM O=C([O-])c1c2c(sc1S(=O)(=O)NCCCn1cccn1)CNCC2 ZINC000067982238 488359102 /nfs/dbraw/zinc/35/91/02/488359102.db2.gz LKGNHNRRIZJQBU-UHFFFAOYSA-N -1 3 370.456 0.657 50 0 FCAAHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)CCc1nc3ccccc3[nH]c1=O)C2 ZINC000071422103 488377117 /nfs/dbraw/zinc/37/71/17/488377117.db2.gz VTOFMYQPNZJQPA-UHFFFAOYSA-N -1 3 365.393 0.832 50 0 FCAAHM Cc1cccn2c(CC(=O)N3CCc4c(=O)[n-]c(N(C)C)nc4C3)cnc12 ZINC000072133309 488377889 /nfs/dbraw/zinc/37/78/89/488377889.db2.gz FQQYJEJZTZIZQZ-UHFFFAOYSA-N -1 3 366.425 0.919 50 0 FCAAHM CN(C)c1nc2c(c(=O)[n-]1)CCN(C(=O)c1ccccc1-c1nc[nH]n1)C2 ZINC000072133224 488377915 /nfs/dbraw/zinc/37/79/15/488377915.db2.gz AICICBJFWCOVIZ-UHFFFAOYSA-N -1 3 365.397 0.820 50 0 FCAAHM CN(C)c1nc2c(c(=O)[n-]1)CCN(C(=O)c1ccccc1-c1nnc[nH]1)C2 ZINC000072133224 488377916 /nfs/dbraw/zinc/37/79/16/488377916.db2.gz AICICBJFWCOVIZ-UHFFFAOYSA-N -1 3 365.397 0.820 50 0 FCAAHM CN(C)c1nc2c(c(=O)[n-]1)CCN(C(=O)c1cccc3nccnc31)C2 ZINC000072159242 488378809 /nfs/dbraw/zinc/37/88/09/488378809.db2.gz OVRXCMRKBYGASA-UHFFFAOYSA-N -1 3 350.382 0.978 50 0 FCAAHM O=C(c1cc(=O)[n-]c(=O)[nH]1)N1CCN([C@@H]2CCc3ccccc3C2)CC1 ZINC000072174224 488379204 /nfs/dbraw/zinc/37/92/04/488379204.db2.gz SSXARFSFIXMAIH-OAHLLOKOSA-N -1 3 354.410 0.379 50 0 FCAAHM CC(C)CN1CCN(C(=O)c2ccc([O-])cc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072426093 488380543 /nfs/dbraw/zinc/38/05/43/488380543.db2.gz VRQBGHBVCDVROW-CVEARBPZSA-N -1 3 352.456 0.972 50 0 FCAAHM CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)C[N-]S(=O)(=O)c1cccs1)C2 ZINC000072474187 488381531 /nfs/dbraw/zinc/38/15/31/488381531.db2.gz HAECVRPWQBAKSM-WDEREUQCSA-N -1 3 357.457 0.106 50 0 FCAAHM COc1ccccc1C(=O)N1CCN(C(=O)Cc2cnc(C)[n-]c2=O)CC1 ZINC000072481489 488381997 /nfs/dbraw/zinc/38/19/97/488381997.db2.gz MTBOGPTXLNYURN-UHFFFAOYSA-N -1 3 370.409 0.614 50 0 FCAAHM O=C(C[N-]S(=O)(=O)c1cccs1)N1CCC(n2cnnc2)CC1 ZINC000221452076 488446283 /nfs/dbraw/zinc/44/62/83/488446283.db2.gz UICKPKWRRRBEOG-UHFFFAOYSA-N -1 3 355.445 0.482 50 0 FCAAHM Cc1nc([C@@H]2CCCN(C(=O)Cc3c(C)[nH]c(=O)[nH]c3=O)C2)cc(=O)[n-]1 ZINC000222765804 488447381 /nfs/dbraw/zinc/44/73/81/488447381.db2.gz NZMIDMOEXKRHFK-LLVKDONJSA-N -1 3 359.386 0.124 50 0 FCAAHM COc1ccccc1N1C[C@@H](C(=O)NCCc2nc(C)cc(=O)[n-]2)CC1=O ZINC000223278134 488448263 /nfs/dbraw/zinc/44/82/63/488448263.db2.gz CJZCRSBTZLCKKD-ZDUSSCGKSA-N -1 3 370.409 0.799 50 0 FCAAHM CN1CCN(Cc2ccc(CO)o2)C[C@]12CCC(=O)N(CC(=O)[O-])CC2 ZINC000230146977 488452386 /nfs/dbraw/zinc/45/23/86/488452386.db2.gz UYHUVZDWLMRBMR-GOSISDBHSA-N -1 3 365.430 0.355 50 0 FCAAHM Cc1nc(CNC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)cc(=O)[n-]1 ZINC000243892347 488460031 /nfs/dbraw/zinc/46/00/31/488460031.db2.gz AGQFUVNIBGZZKE-LLVKDONJSA-N -1 3 364.427 0.962 50 0 FCAAHM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][C@H]1C[C@H](c2nnc(CO)n2C)C1 ZINC000244852804 488462302 /nfs/dbraw/zinc/46/23/02/488462302.db2.gz UZGLLTNERXNLHD-KYZUINATSA-N -1 3 374.854 0.227 50 0 FCAAHM Cn1cc(C(=O)N2CC[C@]3(C2)CCCN(C2CCCC2)C3=O)c(=O)[n-]c1=O ZINC000091468968 488463988 /nfs/dbraw/zinc/46/39/88/488463988.db2.gz PMMOJKZPSWRGGE-IBGZPJMESA-N -1 3 374.441 0.471 50 0 FCAAHM O=C(c1ccc(N2CC(=O)[N-]C2=O)cc1)N1CC[C@@]2(C1)CCCNC2=O ZINC000091966475 488472238 /nfs/dbraw/zinc/47/22/38/488472238.db2.gz GGOKYVYMMGGRFD-GOSISDBHSA-N -1 3 356.382 0.485 50 0 FCAAHM Cc1cc(=O)[n-]c(CCNC(=O)[C@H]2CC(=O)N(Cc3cccnc3)C2)n1 ZINC000095360012 488481096 /nfs/dbraw/zinc/48/10/96/488481096.db2.gz OZZYJCGWIJVITP-AWEZNQCLSA-N -1 3 355.398 0.181 50 0 FCAAHM O=C([C@H]1CC(=O)N(Cc2cccnc2)C1)N1CCc2nc[n-]c(=O)c2CC1 ZINC000095503977 488485218 /nfs/dbraw/zinc/48/52/18/488485218.db2.gz NMWJBKALWQOGSN-AWEZNQCLSA-N -1 3 367.409 0.141 50 0 FCAAHM O=C(NCc1c[nH]c(=O)[n-]c1=O)Nc1ccc(OC[C@@H]2CCCO2)cc1 ZINC000096149648 488489579 /nfs/dbraw/zinc/48/95/79/488489579.db2.gz PMSYEJSFYBSESH-AWEZNQCLSA-N -1 3 360.370 0.943 50 0 FCAAHM CC(=O)N1C[C@H]2C[N@H+](Cc3ccc(-c4nnn[n-]4)cc3)C[C@@]2(C(=O)[O-])C1 ZINC000096135720 488489782 /nfs/dbraw/zinc/48/97/82/488489782.db2.gz DGUWSWOWAXHFQG-RHSMWYFYSA-N -1 3 356.386 0.232 50 0 FCAAHM CC(=O)N1C[C@H]2C[N@@H+](Cc3ccc(-c4nnn[n-]4)cc3)C[C@@]2(C(=O)[O-])C1 ZINC000096135720 488489783 /nfs/dbraw/zinc/48/97/83/488489783.db2.gz DGUWSWOWAXHFQG-RHSMWYFYSA-N -1 3 356.386 0.232 50 0 FCAAHM CC(=O)N1C[C@H]2C[N@H+](Cc3ccc(-c4nn[n-]n4)cc3)C[C@@]2(C(=O)[O-])C1 ZINC000096135720 488489785 /nfs/dbraw/zinc/48/97/85/488489785.db2.gz DGUWSWOWAXHFQG-RHSMWYFYSA-N -1 3 356.386 0.232 50 0 FCAAHM CC(=O)N1C[C@H]2C[N@@H+](Cc3ccc(-c4nn[n-]n4)cc3)C[C@@]2(C(=O)[O-])C1 ZINC000096135720 488489786 /nfs/dbraw/zinc/48/97/86/488489786.db2.gz DGUWSWOWAXHFQG-RHSMWYFYSA-N -1 3 356.386 0.232 50 0 FCAAHM O=C(Cn1ncc2ccccc2c1=O)N1CCC(c2cc(=O)[n-]cn2)CC1 ZINC000097632123 488492991 /nfs/dbraw/zinc/49/29/91/488492991.db2.gz RPLBYHWKOYEURC-UHFFFAOYSA-N -1 3 365.393 0.886 50 0 FCAAHM O=C(CN1CCC(NC(=O)c2cnc(C3CC3)[n-]c2=O)CC1)NC1CC1 ZINC000097772914 488493376 /nfs/dbraw/zinc/49/33/76/488493376.db2.gz DUJVXHCJCHVCHJ-UHFFFAOYSA-N -1 3 359.430 0.120 50 0 FCAAHM CCOC(=O)Cc1n[n-]c(CN2CCN(C(=O)OC(C)(C)C)CC2)n1 ZINC000098211208 488493977 /nfs/dbraw/zinc/49/39/77/488493977.db2.gz XAQXLZODGGSVDL-UHFFFAOYSA-N -1 3 353.423 0.963 50 0 FCAAHM 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/nfs/dbraw/zinc/37/86/71/488378671.db2.gz IMUCRYVGYGEKHX-MRXNPFEDSA-N -1 3 352.398 0.972 50 0 FCAAHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)[C@@H](Cc1cnc[nH]1)n1cccc1)C2 ZINC000072152586 488378672 /nfs/dbraw/zinc/37/86/72/488378672.db2.gz IMUCRYVGYGEKHX-MRXNPFEDSA-N -1 3 352.398 0.972 50 0 FCAAHM O=C(N[C@H]1CCCN(CCCc2ccccc2)C1)c1c[nH]c(=O)[n-]c1=O ZINC000072158300 488378861 /nfs/dbraw/zinc/37/88/61/488378861.db2.gz FEZRKFGALNPYIS-HNNXBMFYSA-N -1 3 356.426 0.890 50 0 FCAAHM Cc1ccc(CN2CCN(C(=O)c3cc(=O)[n-]c(=O)[nH]3)CC2=O)cc1C ZINC000072480254 488381964 /nfs/dbraw/zinc/38/19/64/488381964.db2.gz AALQTKNXLWJWQA-UHFFFAOYSA-N -1 3 356.382 0.577 50 0 FCAAHM O=C(Cn1nc2ccccc2n1)NCCn1[n-]c(=O)c2ccccc2c1=O ZINC000220593385 488445809 /nfs/dbraw/zinc/44/58/09/488445809.db2.gz YKMSTVTVTPWUOS-UHFFFAOYSA-N -1 3 364.365 0.251 50 0 FCAAHM COc1ccc([C@H](NC(=O)Cc2cnc(C)[n-]c2=O)[C@H]2C[C@H](O)C2)cn1 ZINC000223862570 488449517 /nfs/dbraw/zinc/44/95/17/488449517.db2.gz LJDUWPNCASYSEQ-QEORTHHSSA-N -1 3 358.398 0.653 50 0 FCAAHM COCc1nnc(NC(=O)CN2CCC[C@H](c3cc(=O)[n-]cn3)C2)s1 ZINC000244633670 488460706 /nfs/dbraw/zinc/46/07/06/488460706.db2.gz GHHWULIIPPWUFY-JTQLQIEISA-N -1 3 364.431 0.998 50 0 FCAAHM Cn1cc([C@H](NC(=O)c2ccccc2-c2nnn[n-]2)[C@H]2C[C@@H](O)C2)cn1 ZINC000244724173 488461226 /nfs/dbraw/zinc/46/12/26/488461226.db2.gz MPAZOWLKVXIUIY-IFUGULHKSA-N -1 3 353.386 0.842 50 0 FCAAHM Cn1cc([C@H](NC(=O)c2ccccc2-c2nn[n-]n2)[C@H]2C[C@@H](O)C2)cn1 ZINC000244724173 488461227 /nfs/dbraw/zinc/46/12/27/488461227.db2.gz MPAZOWLKVXIUIY-IFUGULHKSA-N -1 3 353.386 0.842 50 0 FCAAHM CN1CCN([C@H]2CCN(Cc3cccnc3N)C[C@H]2CCC(=O)[O-])CC1 ZINC000091304641 488462929 /nfs/dbraw/zinc/46/29/29/488462929.db2.gz UGCYBDUPTLUSDL-WBVHZDCISA-N -1 3 361.490 0.967 50 0 FCAAHM CN1CCN(C(=O)c2cnc(C3CC3)[n-]c2=O)C[C@@]12CCNC(=O)CC2 ZINC000091604963 488466628 /nfs/dbraw/zinc/46/66/28/488466628.db2.gz LLIIIBCMSDJCJP-GOSISDBHSA-N -1 3 359.430 0.074 50 0 FCAAHM CN1CCN(Cc2cccc(O)c2)C[C@@]12CCC(=O)N(CC(=O)[O-])CC2 ZINC000091619824 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/nfs/dbraw/zinc/55/56/93/491555693.db2.gz ILENGSZCEJIIAF-UHFFFAOYSA-N -1 3 361.383 0.916 50 0 FCAAHM CN1C[C@H](NC(=O)N2CCN(c3nc4ccccc4o3)CC2)C[C@H]1C(=O)[O-] ZINC000670474376 493571082 /nfs/dbraw/zinc/57/10/82/493571082.db2.gz WCYLQVNCTMLIKU-OCCSQVGLSA-N -1 3 373.413 0.817 50 0 FCAAHM CCN1CCC[C@H]1CN1C[C@H](C(=O)N[C@H](CC(C)C)C(=O)[O-])CC1=O ZINC000299751012 521654192 /nfs/dbraw/zinc/65/41/92/521654192.db2.gz PDKJAAHKWIMKKF-QLFBSQMISA-N -1 3 353.463 0.935 50 0 FCAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)NC1CCN(Cc2cccc(O)c2)CC1 ZINC000091440412 526575244 /nfs/dbraw/zinc/57/52/44/526575244.db2.gz INKVUSXKIWRTPO-OAHLLOKOSA-N -1 3 360.414 0.461 50 0 FCAAHM O=c1ccc(-c2ccc(S(=O)(=O)[N-]CCN3CCOCC3)s2)n[nH]1 ZINC000020984848 527484110 /nfs/dbraw/zinc/48/41/10/527484110.db2.gz LUXYMEWPGVRBES-UHFFFAOYSA-N -1 3 370.456 0.109 50 0 FCAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H]1CCc2nc(N(C)C)ncc2C1 ZINC000606440795 836091974 /nfs/dbraw/zinc/09/19/74/836091974.db2.gz QTZDGPSMUJTSHB-LBPRGKRZSA-N -1 3 351.432 0.983 50 0 FCAAHM CCOC(=O)[C@@]([N-]S(=O)(=O)c1ccccc1)(NC(C)=O)C(F)(F)F ZINC000003183377 204081159 /nfs/dbraw/zinc/08/11/59/204081159.db2.gz KBOOPBXNYAWVLM-LBPRGKRZSA-N -1 3 368.333 0.923 50 0 FCAAHM CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)[N-]C1=NCCS1 ZINC000002648947 204048601 /nfs/dbraw/zinc/04/86/01/204048601.db2.gz JGZVEUUESJTXIK-ZDUSSCGKSA-N -1 3 353.469 0.982 50 0 FCAAHM O=C1Nc2c(c(=O)[nH]c(=O)n2CCc2ccccc2)[C@]1([O-])C(F)(F)F ZINC000005322991 204203875 /nfs/dbraw/zinc/20/38/75/204203875.db2.gz HNTQNNMAPTWKOD-CQSZACIVSA-N -1 3 355.272 0.481 50 0 FCAAHM Cc1sc2[n-]c(Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc(=O)c2c1C ZINC000005117856 204193294 /nfs/dbraw/zinc/19/32/94/204193294.db2.gz PUVRORHNMNFPDH-UHFFFAOYSA-N -1 3 372.410 0.397 50 0 FCAAHM O=C(CSc1nc2c(cnn2CCO)c(=O)[n-]1)N1CCCCCC1 ZINC000007417841 204297124 /nfs/dbraw/zinc/29/71/24/204297124.db2.gz DRUSXYJWSJHFHT-UHFFFAOYSA-N -1 3 351.432 0.607 50 0 FCAAHM O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000008185264 204320657 /nfs/dbraw/zinc/32/06/57/204320657.db2.gz RLVUYOYLCUWOMY-UHFFFAOYSA-N -1 3 364.383 0.100 50 0 FCAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCN(c2nccs2)CC1 ZINC000010269530 204393465 /nfs/dbraw/zinc/39/34/65/204393465.db2.gz ZPDYQGSDVNVQMA-UHFFFAOYSA-N -1 3 371.422 0.495 50 0 FCAAHM COc1ccccc1N1C[C@H](C(=O)N(CCN(C)C)CC(=O)[O-])CC1=O ZINC000299749469 205129727 /nfs/dbraw/zinc/12/97/27/205129727.db2.gz KLOSJZYKKZVLFT-CYBMUJFWSA-N -1 3 363.414 0.523 50 0 FCAAHM Cc1ccc(CN(CCN(C)C)C(=O)Cn2[n-]c(=O)ccc2=O)s1 ZINC000055308818 205214766 /nfs/dbraw/zinc/21/47/66/205214766.db2.gz VDACHJCKIAWFLY-UHFFFAOYSA-N -1 3 350.444 0.909 50 0 FCAAHM COC(=O)c1sccc1NC(=O)C[C@H](CN1CCN(C)CC1)C(=O)[O-] ZINC000061721237 205287799 /nfs/dbraw/zinc/28/77/99/205287799.db2.gz OXXPLDWCPVAEHT-LLVKDONJSA-N -1 3 369.443 0.812 50 0 FCAAHM Cc1ccc([O-])c(C(=O)N2CCC[C@H](n3cc(C(=O)NCCO)nn3)C2)c1 ZINC000067723533 205385805 /nfs/dbraw/zinc/38/58/05/205385805.db2.gz MLBXIFJERRNQJN-ZDUSSCGKSA-N -1 3 373.413 0.492 50 0 FCAAHM O=C([O-])c1c2c(sc1S(=O)(=O)NC[C@H]1CCCCO1)CNCC2 ZINC000067741310 205387316 /nfs/dbraw/zinc/38/73/16/205387316.db2.gz HZNGYXRETDCFED-SECBINFHSA-N -1 3 360.457 0.939 50 0 FCAAHM CN(CCc1cn[nH]c1)S(=O)(=O)c1sc2c(c1C(=O)[O-])CCNC2 ZINC000067789103 205392955 /nfs/dbraw/zinc/39/29/55/205392955.db2.gz RDCNTMDLBUHHNO-UHFFFAOYSA-N -1 3 370.456 0.678 50 0 FCAAHM CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1 ZINC000002123581 206154397 /nfs/dbraw/zinc/15/43/97/206154397.db2.gz NEJVSCGIBKIHKH-QWHCGFSZSA-N -1 3 359.492 0.531 50 0 biogenic FCAAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)NC[C@H]1CCCO1 ZINC000004317626 206173912 /nfs/dbraw/zinc/17/39/12/206173912.db2.gz DWQYQYXMXITRSV-SNVBAGLBSA-N -1 3 355.416 0.642 50 0 FCAAHM CCOC(=O)/C=C(\C)NC(=O)c1c(=O)[nH]c(C)c(C(=O)OCC)c1[O-] ZINC000005868572 206199079 /nfs/dbraw/zinc/19/90/79/206199079.db2.gz GRXIMDVJZXUKNH-BQYQJAHWSA-N -1 3 352.343 0.762 50 0 FCAAHM COc1ccc(Br)cc1S(=O)(=O)[N-]CCNC(C)=O ZINC000008193433 206213539 /nfs/dbraw/zinc/21/35/39/206213539.db2.gz DHQHULZUCURVMD-UHFFFAOYSA-N -1 3 351.222 0.872 50 0 FCAAHM Cc1nc(CN2CCN(C)[C@]3(C2)CCC(=O)N(CC(=O)[O-])CC3)co1 ZINC000107700330 206244796 /nfs/dbraw/zinc/24/47/96/206244796.db2.gz XFAHHQWUSNTCKA-QGZVFWFLSA-N -1 3 350.419 0.566 50 0 FCAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCn1ccn2nccc12 ZINC000206746757 206280668 /nfs/dbraw/zinc/28/06/68/206280668.db2.gz OMKKWBGFUOMFDZ-UHFFFAOYSA-N -1 3 354.413 0.962 50 0 FCAAHM COCCn1c(=O)[nH]c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000018202496 206324846 /nfs/dbraw/zinc/32/48/46/206324846.db2.gz IZVFWVQHWORQPP-OAHLLOKOSA-N -1 3 356.382 0.605 50 0 biogenic FCAAHM COCCn1c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000018202496 206324849 /nfs/dbraw/zinc/32/48/49/206324849.db2.gz IZVFWVQHWORQPP-OAHLLOKOSA-N -1 3 356.382 0.605 50 0 biogenic FCAAHM CCc1nc(C)c(CC(=O)NCCc2nc(-c3ccccn3)no2)c(=O)[n-]1 ZINC000216097011 206353150 /nfs/dbraw/zinc/35/31/50/206353150.db2.gz HTDFHXVXWXPLQP-UHFFFAOYSA-N -1 3 368.397 0.987 50 0 FCAAHM Cn1cnc(S(=O)(=O)[N-][C@@H]2COCC[C@H]2OCc2ccccn2)c1 ZINC000223943931 206450714 /nfs/dbraw/zinc/45/07/14/206450714.db2.gz FRZIZPCZBOZIIC-ZIAGYGMSSA-N -1 3 352.416 0.468 50 0 FCAAHM Nc1nc(N2CCN(C(=O)c3ccnc4ccccc43)CC2)cc(=O)[n-]1 ZINC000223409217 132279310 /nfs/dbraw/zinc/27/93/10/132279310.db2.gz DPLFNJVWCRTJRI-UHFFFAOYSA-N -1 3 350.382 0.863 50 0 FCAAHM Nc1nc(N2CCC(NC(=O)Cc3ccc4c(c3)OCO4)CC2)cc(=O)[n-]1 ZINC000253536760 132294297 /nfs/dbraw/zinc/29/42/97/132294297.db2.gz NLRYNXNJVNVMGU-UHFFFAOYSA-N -1 3 371.397 0.821 50 0 FCAAHM COc1cc(CCC(=O)N=c2cc(C)[n-]n2[C@@H]2CCS(=O)(=O)C2)on1 ZINC000334159301 229898547 /nfs/dbraw/zinc/89/85/47/229898547.db2.gz VXTSWJXQWVONLZ-LLVKDONJSA-N -1 3 368.415 0.541 50 0 FCAAHM CN(C)c1nc2c(c(=O)[n-]1)CCN(C(=O)CN(C)Cc1cccnc1)C2 ZINC000299793743 488874288 /nfs/dbraw/zinc/87/42/88/488874288.db2.gz HUCAVOHWOVIBHX-UHFFFAOYSA-N -1 3 356.430 0.660 50 0 FCAAHM Cn1cc(C(=O)N2CCC(c3nnc4ccccn43)CC2)c(=O)[n-]c1=O ZINC000299790499 488874515 /nfs/dbraw/zinc/87/45/15/488874515.db2.gz CKPGBBLMHXGWSY-UHFFFAOYSA-N -1 3 354.370 0.548 50 0 FCAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc1 ZINC000012526325 487555726 /nfs/dbraw/zinc/55/57/26/487555726.db2.gz DRKLSAXTUHCVEV-UHFFFAOYSA-N -1 3 351.428 0.753 50 0 FCAAHM O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1ccc2c(c1)OCC(=O)N2 ZINC000012812992 487557923 /nfs/dbraw/zinc/55/79/23/487557923.db2.gz NBTWDSYMNJNFEO-UHFFFAOYSA-N -1 3 358.354 0.917 50 0 FCAAHM O=C(CSc1nc2c(cnn2CCO)c(=O)[n-]1)Nc1ccccc1F ZINC000015881214 487584785 /nfs/dbraw/zinc/58/47/85/487584785.db2.gz QHWBKBJZQCEGNC-UHFFFAOYSA-N -1 3 363.374 0.982 50 0 FCAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)N[C@@H]1CCS(=O)(=O)C1 ZINC000015905803 487585342 /nfs/dbraw/zinc/58/53/42/487585342.db2.gz AETSJWURUVBECZ-MRVPVSSYSA-N -1 3 358.470 0.929 50 0 FCAAHM CC(C)NC(=O)CNC(=O)[C@H]1C[C@@H](C(=O)[O-])N(C)[C@H]1c1ccccc1F ZINC000067908351 488357970 /nfs/dbraw/zinc/35/79/70/488357970.db2.gz JITFPNMJCYJGSF-NOLJZWGESA-N -1 3 365.405 0.913 50 0 FCAAHM Cc1cccc(CN2CCC[C@](O)(CNCCc3n[nH]c(=O)[n-]3)C2=O)c1 ZINC000067920492 488358104 /nfs/dbraw/zinc/35/81/04/488358104.db2.gz IDXPNUAZJRKLEY-SFHVURJKSA-N -1 3 359.430 0.092 50 0 FCAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@@]21c2ccccc2N(CC(N)=O)C1=O ZINC000071279609 488376976 /nfs/dbraw/zinc/37/69/76/488376976.db2.gz YBOVHEOVIIXJLW-GOSISDBHSA-N -1 3 369.381 0.867 50 0 FCAAHM Nc1nc2c(c(=O)[n-]1)CCN(C(=O)CN1C[C@@H](c3ccccc3)CC1=O)C2 ZINC000071715295 488377125 /nfs/dbraw/zinc/37/71/25/488377125.db2.gz QSUKAQQLEDLLHU-ZDUSSCGKSA-N -1 3 367.409 0.253 50 0 FCAAHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)[C@H](C)n1cnc3ccccc3c1=O)C2 ZINC000071745227 488377127 /nfs/dbraw/zinc/37/71/27/488377127.db2.gz UROKIPIOLBIDJE-NSHDSACASA-N -1 3 365.393 0.934 50 0 FCAAHM O=C(c1c[nH]c(=O)cc1O)N1CCc2c(=O)[n-]c(-c3ccncc3)nc2C1 ZINC000071761503 488377267 /nfs/dbraw/zinc/37/72/67/488377267.db2.gz RWNQEPMNBGLOEE-UHFFFAOYSA-N -1 3 365.349 0.424 50 0 FCAAHM N[C@@H](CCCCO)C(=O)N1CCc2c(=O)[n-]c(-c3ccccn3)nc2C1 ZINC000071777112 488377361 /nfs/dbraw/zinc/37/73/61/488377361.db2.gz WDAIXUDQTBHQHJ-ZDUSSCGKSA-N -1 3 357.414 0.207 50 0 FCAAHM CC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCc3c(nc(N)[n-]c3=O)C2)c1C ZINC000072166350 488379181 /nfs/dbraw/zinc/37/91/81/488379181.db2.gz YQECNXSJHOLMCG-SECBINFHSA-N -1 3 372.429 0.904 50 0 FCAAHM CCOCCn1c2ccc(C(=O)NCc3cc(=O)[n-]c(C)n3)cc2[nH]c1=O ZINC000077385812 488412010 /nfs/dbraw/zinc/41/20/10/488412010.db2.gz CBIHROZINGPQIZ-UHFFFAOYSA-N -1 3 371.397 0.688 50 0 FCAAHM Cc1cc2nc(CN3CCN(C)[C@]4(C3)CCC(=O)N(C)CC4)cc(=O)n2[n-]1 ZINC000230184673 488452633 /nfs/dbraw/zinc/45/26/33/488452633.db2.gz MZNIUJWQXAXPSM-LJQANCHMSA-N -1 3 372.473 0.460 50 0 FCAAHM Cn1c(=O)[nH]c(=O)c2nc(C[C@@H](O)c3ccc(F)cc3F)c(=O)[n-]c21 ZINC000242284678 488459873 /nfs/dbraw/zinc/45/98/73/488459873.db2.gz YIVOFCCZDCCYFA-SNVBAGLBSA-N -1 3 350.281 0.689 50 0 FCAAHM Cn1cc([C@@H](NC(=O)c2ccccc2-c2nnn[n-]2)[C@H]2C[C@@H](O)C2)cn1 ZINC000244724174 488461549 /nfs/dbraw/zinc/46/15/49/488461549.db2.gz MPAZOWLKVXIUIY-NVBFEUDRSA-N -1 3 353.386 0.842 50 0 FCAAHM Cn1cc([C@@H](NC(=O)c2ccccc2-c2nn[n-]n2)[C@H]2C[C@@H](O)C2)cn1 ZINC000244724174 488461550 /nfs/dbraw/zinc/46/15/50/488461550.db2.gz MPAZOWLKVXIUIY-NVBFEUDRSA-N -1 3 353.386 0.842 50 0 FCAAHM O=C([C@@H]1CC(=O)Nc2ccc(F)cc21)N1CCc2nc[n-]c(=O)c2CC1 ZINC000091604241 488466273 /nfs/dbraw/zinc/46/62/73/488466273.db2.gz AGNZTJAGHUFADG-CYBMUJFWSA-N -1 3 356.357 0.962 50 0 FCAAHM Cc1ccc(C(=O)NCCc2nc(N)cc(=O)[n-]2)cc1N1CCNC1=O ZINC000091807242 488470054 /nfs/dbraw/zinc/47/00/54/488470054.db2.gz TWFKZPRGVSUBME-UHFFFAOYSA-N -1 3 356.386 0.163 50 0 FCAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N1CCC(c2nccn2CC2CCC2)CC1 ZINC000091950639 488471774 /nfs/dbraw/zinc/47/17/74/488471774.db2.gz TYCPCEYRLGYNSE-AWEZNQCLSA-N -1 3 359.430 0.987 50 0 FCAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)NCCc1csc(-c2ncccn2)n1 ZINC000092098839 488474453 /nfs/dbraw/zinc/47/44/53/488474453.db2.gz VTPKARRDETXBGT-SNVBAGLBSA-N -1 3 360.399 0.247 50 0 FCAAHM CN1C(=O)C[C@H](C(=O)[O-])C12CCN(Cc1ccc(OCCO)cc1)CC2 ZINC000095382284 488482751 /nfs/dbraw/zinc/48/27/51/488482751.db2.gz YVLHFJIZWKFNRS-MRXNPFEDSA-N -1 3 362.426 0.955 50 0 FCAAHM Cc1cc(C[N-]S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCOC3)c2)no1 ZINC000095385318 488483460 /nfs/dbraw/zinc/48/34/60/488483460.db2.gz ISDNREOJRRNQPU-CYBMUJFWSA-N -1 3 365.411 0.980 50 0 FCAAHM CC(C)N(C)Cc1nnnn1CC(=O)NCc1cccc(-c2nnn[n-]2)c1 ZINC000095509929 488485831 /nfs/dbraw/zinc/48/58/31/488485831.db2.gz DWOVMDNTEUNWIA-UHFFFAOYSA-N -1 3 370.421 0.010 50 0 FCAAHM CC(C)N(C)Cc1nnnn1CC(=O)NCc1cccc(-c2nn[n-]n2)c1 ZINC000095509929 488485832 /nfs/dbraw/zinc/48/58/32/488485832.db2.gz DWOVMDNTEUNWIA-UHFFFAOYSA-N -1 3 370.421 0.010 50 0 FCAAHM CCNC(=O)[C@@H]1C[C@H](NC(=O)c2c[n-]c3ccc(F)cc3c2=O)CN1C ZINC000095528210 488487272 /nfs/dbraw/zinc/48/72/72/488487272.db2.gz PLIMJWGGYYKJIN-NHYWBVRUSA-N -1 3 360.389 0.606 50 0 FCAAHM Cc1cc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)ccc1F ZINC000096179985 488490464 /nfs/dbraw/zinc/49/04/64/488490464.db2.gz KNZKALJFWKFLGY-CZUORRHYSA-N -1 3 356.419 0.912 50 0 FCAAHM CC1(C)SC[C@H](C(=O)N2CCC(c3cc(=O)[n-]cn3)CC2)NC1=O ZINC000097436878 488492668 /nfs/dbraw/zinc/49/26/68/488492668.db2.gz QQJYGYLLLQPMLI-GFCCVEGCSA-N -1 3 350.444 0.486 50 0 FCAAHM O=C(CN1CCC(NC(=O)c2ccccc2-c2nnn[n-]2)CC1)NC1CC1 ZINC000097568961 488493256 /nfs/dbraw/zinc/49/32/56/488493256.db2.gz NPMKJLVGWGPLCO-UHFFFAOYSA-N -1 3 369.429 0.340 50 0 FCAAHM O=C(CN1CCC(NC(=O)c2ccccc2-c2nn[n-]n2)CC1)NC1CC1 ZINC000097568961 488493258 /nfs/dbraw/zinc/49/32/58/488493258.db2.gz NPMKJLVGWGPLCO-UHFFFAOYSA-N -1 3 369.429 0.340 50 0 FCAAHM Cc1[nH]c2cc(=O)[n-]n2c(=O)c1CCC(=O)N[C@@H](CO)Cc1ccccc1 ZINC000252536811 488518636 /nfs/dbraw/zinc/51/86/36/488518636.db2.gz JPSHUHSOANOPOU-CQSZACIVSA-N -1 3 370.409 0.689 50 0 FCAAHM Cn1cc(S(=O)(=O)NCC(=O)N2CCCc3cccc([O-])c32)cn1 ZINC000331400798 489206436 /nfs/dbraw/zinc/20/64/36/489206436.db2.gz GWXMYWUSJHLYKS-UHFFFAOYSA-N -1 3 350.400 0.383 50 0 FCAAHM Cc1cc(=NC(=O)CCc2c(C)n[nH]c2C)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159262 489267336 /nfs/dbraw/zinc/26/73/36/489267336.db2.gz KMRVPUDURBDCJJ-ZDUSSCGKSA-N -1 3 365.459 0.884 50 0 FCAAHM CN1CCCN(CC(=O)N2CCC[C@H](c3ccnn3CC(=O)[O-])C2)CC1 ZINC000426484399 489570299 /nfs/dbraw/zinc/57/02/99/489570299.db2.gz FGHSPFFXWCBCNQ-HNNXBMFYSA-N -1 3 363.462 0.311 50 0 FCAAHM CN(C)S(=O)(=O)CCCN1CCC[C@H](c2ccn(CC(=O)[O-])n2)C1 ZINC000426547711 489574539 /nfs/dbraw/zinc/57/45/39/489574539.db2.gz XHIKWCSADINCNJ-ZDUSSCGKSA-N -1 3 358.464 0.429 50 0 FCAAHM CN1C[C@@H](NC(=O)N2CCCN(C(=O)c3ccco3)CC2)C[C@H]1C(=O)[O-] ZINC000670458025 493569760 /nfs/dbraw/zinc/56/97/60/493569760.db2.gz RCFXSZWQXAEHIN-STQMWFEESA-N -1 3 364.402 0.294 50 0 FCAAHM CN1C[C@@H](NC(=O)N2CCC(OCc3cccnc3)CC2)C[C@H]1C(=O)[O-] ZINC000670472881 493570550 /nfs/dbraw/zinc/57/05/50/493570550.db2.gz BGZMNKFFCZTMRS-HOCLYGCPSA-N -1 3 362.430 0.930 50 0 FCAAHM COc1ccccc1-n1cc(CNC(=O)CC[C@H]2NC(=O)[N-]C2=O)cn1 ZINC000091693915 524303848 /nfs/dbraw/zinc/30/38/48/524303848.db2.gz JJFVQHSWKWARMR-GFCCVEGCSA-N -1 3 357.370 0.485 50 0 FCAAHM CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](C)N)CC1)C(=O)[O-] ZINC000247720852 525549845 /nfs/dbraw/zinc/54/98/45/525549845.db2.gz AQQWHPZAHBODPW-FDYHWXHSSA-N -1 3 359.492 0.579 50 0 biogenic FCAAHM CN1C(=O)C[C@H](C(=O)[O-])C12CCN(C(=O)CN1CCCCCC1)CC2 ZINC000426640382 664925205 /nfs/dbraw/zinc/92/52/05/664925205.db2.gz IXZHMBGXUNQSSV-CQSZACIVSA-N -1 3 351.447 0.787 50 0 FCAAHM CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)Cc1ccc([O-])c(F)c1 ZINC001704304278 1286219495 /nfs/dbraw/zinc/21/94/95/1286219495.db2.gz CCASIFGNTHCHAG-WCQYABFASA-N -1 3 360.407 0.096 50 0 FCAAHM COC(=O)c1[nH]c2cccc([O-])c2c1NC(=O)CN1CCC(C(N)=O)CC1 ZINC000002414312 204039375 /nfs/dbraw/zinc/03/93/75/204039375.db2.gz BUMVPCIMOHEPBS-UHFFFAOYSA-N -1 3 374.397 0.796 50 0 FCAAHM CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3c[nH]c(=O)[n-]c3=O)cc2C1=O ZINC000005067570 204188829 /nfs/dbraw/zinc/18/88/29/204188829.db2.gz QFOUWBCPWIJQBJ-UHFFFAOYSA-N -1 3 356.338 0.710 50 0 FCAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCc1cn2nc(C)c(C)nc2n1 ZINC000006665361 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488874617 /nfs/dbraw/zinc/87/46/17/488874617.db2.gz DRUJBMLUQHQRBR-FZMZJTMJSA-N -1 3 360.418 0.325 50 0 FCAAHM O=C(N[C@H]1COC[C@@H]1N1CCCC1)c1ccc(N2CC(=O)[N-]C2=O)cc1 ZINC000299797832 488874900 /nfs/dbraw/zinc/87/49/00/488874900.db2.gz OODPLLLHLNESCZ-GJZGRUSLSA-N -1 3 358.398 0.336 50 0 FCAAHM Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[n-]c(=O)c1CCO ZINC000012408272 487552529 /nfs/dbraw/zinc/55/25/29/487552529.db2.gz GMZSGESBPMQSFH-UHFFFAOYSA-N -1 3 372.425 0.664 50 0 FCAAHM CC(=O)c1ccc(N2CCN(C(=O)CC[C@@H]3NC(=O)[N-]C3=O)CC2)cc1 ZINC000012515841 487553401 /nfs/dbraw/zinc/55/34/01/487553401.db2.gz ILLDZDBCJYISER-HNNXBMFYSA-N -1 3 358.398 0.526 50 0 FCAAHM CC(=O)c1ccc(N2CCN(C(=O)CC[C@H]3NC(=O)[N-]C3=O)CC2)cc1 ZINC000012515843 487553923 /nfs/dbraw/zinc/55/39/23/487553923.db2.gz ILLDZDBCJYISER-OAHLLOKOSA-N -1 3 358.398 0.526 50 0 FCAAHM C[N-]S(=O)(=O)c1ccc(C(=O)N2CCCN(C[C@H]3CCCO3)CC2)o1 ZINC000062580593 488300551 /nfs/dbraw/zinc/30/05/51/488300551.db2.gz BQLQVKXEDYSBHP-CYBMUJFWSA-N -1 3 371.459 0.515 50 0 FCAAHM CC(=O)N1C[C@H]2CN(Cc3cccn3-c3ncccn3)C[C@@]2(C(=O)[O-])C1 ZINC000065398123 488317893 /nfs/dbraw/zinc/31/78/93/488317893.db2.gz DSSHZGGJQUCOOP-RDTXWAMCSA-N -1 3 355.398 0.632 50 0 FCAAHM Nc1nc(N2CCOCC2)cc(N2CCC[C@H](c3cc(=O)[n-]cn3)C2)n1 ZINC000065452296 488318457 /nfs/dbraw/zinc/31/84/57/488318457.db2.gz CEOBAWMBFGLVMX-LBPRGKRZSA-N -1 3 357.418 0.363 50 0 FCAAHM CC(C)CCC(=O)NCC(=O)NCc1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000067159184 488345081 /nfs/dbraw/zinc/34/50/81/488345081.db2.gz GUIYJTWOBBAUFI-IBGZPJMESA-N -1 3 374.441 0.910 50 0 FCAAHM CN1CCNC(=O)C12CCN(C(=O)c1cc(=O)c3ccccc3[n-]1)CC2 ZINC000067724568 488355540 /nfs/dbraw/zinc/35/55/40/488355540.db2.gz VIWRGJZBBPQCLK-UHFFFAOYSA-N -1 3 354.410 0.565 50 0 FCAAHM C[C@H](NS(=O)(=O)c1sc2c(c1C(=O)[O-])CCNC2)c1ccncn1 ZINC000067934618 488358435 /nfs/dbraw/zinc/35/84/35/488358435.db2.gz GAVUVSAIJOEAOD-QMMMGPOBSA-N -1 3 368.440 0.922 50 0 FCAAHM CCc1nc(C)c(CC(=O)N2CCC[C@@H](c3n[nH]c(=O)n3CC)C2)c(=O)[n-]1 ZINC000067974912 488359044 /nfs/dbraw/zinc/35/90/44/488359044.db2.gz JILIWDURACJWPE-GFCCVEGCSA-N -1 3 374.445 0.494 50 0 FCAAHM COc1ccc(NC(=O)C[C@H](CN2CCN(CCO)CC2)C(=O)[O-])cc1 ZINC000071282327 488376928 /nfs/dbraw/zinc/37/69/28/488376928.db2.gz DPAWBSABRRMLNP-CQSZACIVSA-N -1 3 365.430 0.335 50 0 FCAAHM Cc1cc(C(=O)N2CCO[C@@H](C(F)(F)F)C2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000071757284 488377411 /nfs/dbraw/zinc/37/74/11/488377411.db2.gz SLFASFQRNOKPJK-SECBINFHSA-N -1 3 372.303 0.334 50 0 FCAAHM Cc1ncc(CC(=O)N[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)c(=O)[n-]1 ZINC000072143328 488378019 /nfs/dbraw/zinc/37/80/19/488378019.db2.gz VQDJMAPCVVBUCZ-MRXNPFEDSA-N -1 3 372.400 0.720 50 0 FCAAHM Cc1ncc(CC(=O)N2CC[C@@H](Cc3cccc(C(N)=O)c3)C2)c(=O)[n-]1 ZINC000072161740 488378839 /nfs/dbraw/zinc/37/88/39/488378839.db2.gz NMQJZFOMAVNZLZ-AWEZNQCLSA-N -1 3 354.410 0.811 50 0 FCAAHM COc1cccc(-n2cc(CN(C)C(=O)C[C@H]3NC(=O)[N-]C3=O)cn2)c1 ZINC000072481568 488381926 /nfs/dbraw/zinc/38/19/26/488381926.db2.gz XIVOERJLLJOLHN-CQSZACIVSA-N -1 3 357.370 0.437 50 0 FCAAHM Cc1cc(C)n(Cc2cccc(C(=O)NCc3c[nH]c(=O)[n-]c3=O)c2)n1 ZINC000215063963 488440074 /nfs/dbraw/zinc/44/00/74/488440074.db2.gz HNGQLOWZULCODS-UHFFFAOYSA-N -1 3 353.382 0.855 50 0 FCAAHM Cc1cc(C(=O)NCc2cc(C(C)(C)C)n[nH]2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000216029898 488441378 /nfs/dbraw/zinc/44/13/78/488441378.db2.gz YKFXHMZLHRABNO-UHFFFAOYSA-N -1 3 370.413 0.881 50 0 FCAAHM COc1ccc(OCC2CCN(C(=O)Cc3c[nH]c(=O)[n-]c3=O)CC2)cc1 ZINC000222330089 488446502 /nfs/dbraw/zinc/44/65/02/488446502.db2.gz HMTOILYYQVIDEP-UHFFFAOYSA-N -1 3 373.409 0.932 50 0 FCAAHM COc1ccc(-c2ccc(=O)n(CCNC(=O)c3cc(=O)[n-]cn3)n2)cc1 ZINC000225525160 488450572 /nfs/dbraw/zinc/45/05/72/488450572.db2.gz YNTJDNUMTHOMHG-UHFFFAOYSA-N -1 3 367.365 0.845 50 0 FCAAHM Cc1nc(CNC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc(=O)[n-]1 ZINC000243892348 488460306 /nfs/dbraw/zinc/46/03/06/488460306.db2.gz AGQFUVNIBGZZKE-NSHDSACASA-N -1 3 364.427 0.962 50 0 FCAAHM COCc1nnc(NC(=O)CN2CCC[C@@H](c3cc(=O)[n-]cn3)C2)s1 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PWNUQMCFXJKZPN-UHFFFAOYSA-N -1 3 366.399 0.176 50 0 FCAAHM CN1C[C@H](NC(=O)N2CCN(C(=O)c3cccs3)CC2)C[C@H]1C(=O)[O-] ZINC000670464064 493570418 /nfs/dbraw/zinc/57/04/18/493570418.db2.gz NQJRFZFHSXSCPM-NEPJUHHUSA-N -1 3 366.443 0.373 50 0 FCAAHM Cn1c(CO)nnc1CC1CCN(C(=O)c2ccc3n[n-]nc3c2)CC1 ZINC000082083108 527063414 /nfs/dbraw/zinc/06/34/14/527063414.db2.gz VPODWDXQWJNKSF-UHFFFAOYSA-N -1 3 355.402 0.674 50 0 FCAAHM CCCN1C(=O)N[C@@H](CC(=O)NCc2cccc(-c3nnn[n-]3)c2)C1=O ZINC000222684956 568553442 /nfs/dbraw/zinc/55/34/42/568553442.db2.gz XZNLAGJCJYDWDM-LBPRGKRZSA-N -1 3 357.374 0.203 50 0 FCAAHM CCCN1C(=O)N[C@@H](CC(=O)NCc2cccc(-c3nn[n-]n3)c2)C1=O ZINC000222684956 568553443 /nfs/dbraw/zinc/55/34/43/568553443.db2.gz XZNLAGJCJYDWDM-LBPRGKRZSA-N -1 3 357.374 0.203 50 0 FCAAHM O=C([C@@H]1C[C@H]1c1ccc2c(c1)OCCO2)N1CCC[C@]2(C1)NC(=O)[N-]C2=O ZINC000252537611 209937089 /nfs/dbraw/zinc/93/70/89/209937089.db2.gz LSYHYVVMXVRXTL-XEKQOVJPSA-N -1 3 371.393 0.762 50 0 FCAAHM NCC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])CC1 ZINC000002125089 209395818 /nfs/dbraw/zinc/39/58/18/209395818.db2.gz HSSIKNKSOUUQNX-INIZCTEOSA-N -1 3 372.425 0.477 50 0 biogenic FCAAHM O=c1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)nc2[n-]cnn21 ZINC000102821356 209243097 /nfs/dbraw/zinc/24/30/97/209243097.db2.gz CAVROUMHSZRDJE-WMLDXEAASA-N -1 3 365.441 0.909 50 0 FCAAHM CC(C)(C)OC(=O)[C@@]12CCC[C@H]1CN(C(=O)CN1CC(=O)[N-]C1=O)C2 ZINC000374099004 217096115 /nfs/dbraw/zinc/09/61/15/217096115.db2.gz JETWHJWBCTTYFQ-APPDUMDISA-N -1 3 351.403 0.509 50 0 FCAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)N1CCn2nc(Cc3ccccc3)cc2C1 ZINC000096152503 209124419 /nfs/dbraw/zinc/12/44/19/209124419.db2.gz TULUPCCCWQZSCQ-INIZCTEOSA-N -1 3 367.409 0.804 50 0 FCAAHM Cc1cc(NC(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)no1 ZINC000004407066 207017986 /nfs/dbraw/zinc/01/79/86/207017986.db2.gz ZMJCABGNBNOWCP-UHFFFAOYSA-N -1 3 358.310 0.168 50 0 FCAAHM COc1cccc([C@H]2C3=C(COC3=O)Nc3[nH]c(=O)[n-]c(=O)c32)c1OC ZINC000007778832 207205696 /nfs/dbraw/zinc/20/56/96/207205696.db2.gz DHCWXPCEOVNNGA-JTQLQIEISA-N -1 3 357.322 0.449 50 0 FCAAHM COc1ccc(CNC(=O)Cn2cc(Br)c(=O)[n-]c2=O)cc1 ZINC000008747775 207246099 /nfs/dbraw/zinc/24/60/99/207246099.db2.gz SDANRGDNXZLBHQ-UHFFFAOYSA-N -1 3 368.187 0.624 50 0 FCAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NCc1ccc(F)cc1 ZINC000009454716 207272177 /nfs/dbraw/zinc/27/21/77/207272177.db2.gz XNGUSNZSHFIPKY-UHFFFAOYSA-N -1 3 356.151 0.755 50 0 FCAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCc2sccc2C1 ZINC000010923914 207306557 /nfs/dbraw/zinc/30/65/57/207306557.db2.gz KDSKCLDQHLADAV-UHFFFAOYSA-N -1 3 370.228 0.946 50 0 FCAAHM O=C(NCC[N-]S(=O)(=O)c1cccc2nonc21)c1cccs1 ZINC000012389521 207369812 /nfs/dbraw/zinc/36/98/12/207369812.db2.gz AGGPFRHGKCOAMI-UHFFFAOYSA-N -1 3 352.397 0.993 50 0 FCAAHM Cc1nc(C)c(CC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c(=O)[n-]1 ZINC000031214697 208009978 /nfs/dbraw/zinc/00/99/78/208009978.db2.gz WEWORIBEAQWKCF-UHFFFAOYSA-N -1 3 353.382 0.824 50 0 FCAAHM CC(=O)NCc1ccc(S(=O)(=O)[N-]CCCN2CCOCC2)s1 ZINC000036435383 208164062 /nfs/dbraw/zinc/16/40/62/208164062.db2.gz WCJRAVZYSIJAIV-UHFFFAOYSA-N -1 3 361.489 0.385 50 0 FCAAHM O=C([O-])c1c2c(sc1S(=O)(=O)NCc1cccnc1)CNCC2 ZINC000067649185 208713079 /nfs/dbraw/zinc/71/30/79/208713079.db2.gz PNIRTFFNUNPKCK-UHFFFAOYSA-N -1 3 353.425 0.966 50 0 FCAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CCC[C@H](Cc2nc3ccccc3[nH]2)C1 ZINC000077555625 208917283 /nfs/dbraw/zinc/91/72/83/208917283.db2.gz ZNGLSZGEQJLHLD-GFCCVEGCSA-N -1 3 367.409 0.963 50 0 FCAAHM Cc1nc[nH]c1CN1C[C@H]2CC[C@H](CN2C(=O)Cc2cnc(C)[n-]c2=O)C1 ZINC000091859699 209001029 /nfs/dbraw/zinc/00/10/29/209001029.db2.gz XPCCLQQOYCBOMK-GOEBONIOSA-N -1 3 370.457 0.775 50 0 FCAAHM Cc1nc([C@H]2CCCN(C(=O)CN3C(=O)NC(C)(C)C3=O)C2)cc(=O)[n-]1 ZINC000095379936 209041199 /nfs/dbraw/zinc/04/11/99/209041199.db2.gz XGAQEAJFXHXFPB-NSHDSACASA-N -1 3 361.402 0.115 50 0 FCAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N1CCN(c2cccc(Cl)c2)C(=O)C1 ZINC000077407524 132184046 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Cc1nnnn1-c1ccc(CC(=O)N2Cc3nc(C)[n-]c(=O)c3C2)cc1 ZINC000426368331 263565462 /nfs/dbraw/zinc/56/54/62/263565462.db2.gz QWHGBGGGQUPXKD-UHFFFAOYSA-N -1 3 351.370 0.860 50 0 FCAAHM CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](CC(C)C)C(=O)[O-])CC1 ZINC000004081163 487473778 /nfs/dbraw/zinc/47/37/78/487473778.db2.gz VKCFPASEIRYKAH-UONOGXRCSA-N -1 3 373.519 0.921 50 0 biogenic FCAAHM CCOC(C[N-]S(=O)(=O)CCNC(=O)c1ccc(OC)cc1)OCC ZINC000005302113 487487828 /nfs/dbraw/zinc/48/78/28/487487828.db2.gz NJJIXMSDKVJSDQ-UHFFFAOYSA-N -1 3 374.459 0.744 50 0 FCAAHM NC(=O)[C@@H](OC(=O)C[N-]S(=O)(=O)Cc1ccccc1)c1ccccc1 ZINC000021308028 487614827 /nfs/dbraw/zinc/61/48/27/487614827.db2.gz NLXPZFOHHADMAC-INIZCTEOSA-N -1 3 362.407 0.876 50 0 FCAAHM Cc1nc(S(=O)(=O)[N-]CC(=O)NCc2ccc3c(c2)OCO3)cn1C ZINC000058167724 488279788 /nfs/dbraw/zinc/27/97/88/488279788.db2.gz LMPSGKFSHUFQQB-UHFFFAOYSA-N -1 3 366.399 0.052 50 0 FCAAHM O=C(COc1ccccc1)NCC(=O)Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000058202923 488280438 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