smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)c1ccc2cc[nH]c2n1 ZINC000329365329 214853473 /nfs/dbraw/zinc/85/34/73/214853473.db2.gz GJLIBLXATKWKIE-CQSZACIVSA-N 0 0 357.414 0.226 40 0 FCABRN NC(=O)N1CCC([C@H]2c3cc(C(=O)N4CCOCC4)ccc3NC2=O)CC1 ZINC000306127903 203784586 /nfs/dbraw/zinc/78/45/86/203784586.db2.gz GKKPGKNMSODIJN-INIZCTEOSA-N 0 0 372.425 0.985 40 0 FCABRN CN1c2ccc(S(=O)(=O)N(CCO)CCO)c3cccc(c23)C1=O ZINC000011691648 203825844 /nfs/dbraw/zinc/82/58/44/203825844.db2.gz LLEQXLNIKDLBQX-UHFFFAOYSA-N 0 0 350.396 0.405 40 0 FCABRN COC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000001609282 204013998 /nfs/dbraw/zinc/01/39/98/204013998.db2.gz FVBARFSEWRDTNW-VHSXEESVSA-N 0 0 368.386 0.508 40 0 FCABRN CCOC(=O)C1=C[C@@](C)(C(=O)OCC)Nc2c(nc(OC)n(C)c2=O)N1 ZINC000001638270 204014727 /nfs/dbraw/zinc/01/47/27/204014727.db2.gz 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CCOC(=O)N1CCN(C(=S)NN[C@H](C)c2cccc[n+]2[O-])CC1 ZINC000005856178 204228575 /nfs/dbraw/zinc/22/85/75/204228575.db2.gz XXCZYPXPGYHKCA-GFCCVEGCSA-N 0 0 353.448 0.534 40 0 FCABRN Cn1nccc1C(=O)N1CCC(c2nnsc2S(C)(=O)=O)CC1 ZINC000012121446 204434200 /nfs/dbraw/zinc/43/42/00/204434200.db2.gz KPFSPWZEMCAUHM-UHFFFAOYSA-N 0 0 355.445 0.695 40 0 FCABRN CC1(C)C(=O)NCCN1C(=O)Cn1nc(-c2cccs2)cc(N)c1=O ZINC000019460368 204684629 /nfs/dbraw/zinc/68/46/29/204684629.db2.gz OGFLDEDKYZDQHM-UHFFFAOYSA-N 0 0 361.427 0.291 40 0 FCABRN CCN(CC)C(=O)C(=O)NCCc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC000022228523 204772379 /nfs/dbraw/zinc/77/23/79/204772379.db2.gz YJCMTELLSPLFGR-UHFFFAOYSA-N 0 0 369.487 0.900 40 0 FCABRN Cn1c2[nH]c(SCC(=O)c3ccc(Cl)[nH]3)nc2c(=O)n(C)c1=O ZINC000036627036 205018980 /nfs/dbraw/zinc/01/89/80/205018980.db2.gz KSGMDGCMAOTRCE-UHFFFAOYSA-N 0 0 353.791 0.917 40 0 FCABRN O=C(NC(CO)(CO)CO)[C@H]1CCn2c(C(=O)c3ccccc3)ccc21 ZINC000067665132 205379960 /nfs/dbraw/zinc/37/99/60/205379960.db2.gz 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CC(C)C(=O)N1CC[C@H]2N(S(C)(=O)=O)CC[C@@]2(C(=O)N(C)C)CC1 ZINC000096263585 205868296 /nfs/dbraw/zinc/86/82/96/205868296.db2.gz PLNXUYLJCPMESX-CJNGLKHVSA-N 0 0 359.492 0.373 40 0 FCABRN CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2N1S(C)(=O)=O ZINC000107197268 206017233 /nfs/dbraw/zinc/01/72/33/206017233.db2.gz QDCJRWZSOUYDMP-YUELXQCFSA-N 0 0 355.435 0.406 40 0 FCABRN C[N@@H+]1C[C@@H]2CN(C(=O)c3ccc4[nH]ccc4c3)CCN2C[C@H](C(=O)[O-])C1 ZINC000107768744 206023078 /nfs/dbraw/zinc/02/30/78/206023078.db2.gz ZOGJLSPFHMPGFU-HZPDHXFCSA-N 0 0 356.426 0.941 40 0 FCABRN CC(=O)NCC(=O)N1CCC2(CCCN(Cc3cccnc3)C2=O)CC1 ZINC000108526385 206032854 /nfs/dbraw/zinc/03/28/54/206032854.db2.gz RZFHJMMHCLJJLL-UHFFFAOYSA-N 0 0 358.442 0.949 40 0 FCABRN CC1=C(CC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C[C@H](O)C1 ZINC000049181274 206085939 /nfs/dbraw/zinc/08/59/39/206085939.db2.gz QOLJILMTPKQQQA-AHDKKFSPSA-N 0 0 374.474 0.469 40 0 biogenic,in-vitro FCABRN COC(=O)CO[C@@H]1CO[C@@H]2[C@@H](n3nnnc3SC3CCCC3)CO[C@H]12 ZINC000004259410 206172312 /nfs/dbraw/zinc/17/23/12/206172312.db2.gz LIWHVAQJEOWQNW-OIMNJJJWSA-N 0 0 370.431 0.605 40 0 biogenic,in-vitro FCABRN COC(=O)CO[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C(C)(C)C)n3)CO[C@H]12 ZINC000005433645 206194994 /nfs/dbraw/zinc/19/49/94/206194994.db2.gz PRFYPRWGSBEHRQ-RBDSIQFVSA-N 0 0 351.403 0.910 40 0 biogenic,in-vitro FCABRN COCC(=O)NC1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 ZINC000001346025 206227307 /nfs/dbraw/zinc/22/73/07/206227307.db2.gz SFUKQQVUVSNIQO-UHFFFAOYSA-N 0 0 354.428 0.805 40 0 FCABRN O=C1C[C@H](SCCN2CNC(=S)NC2)C(=O)N1c1ccccc1 ZINC000101984716 206227801 /nfs/dbraw/zinc/22/78/01/206227801.db2.gz BMJDGORIEMITBI-LBPRGKRZSA-N 0 0 350.469 0.746 40 0 FCABRN O=C(CN1CCN(S(=O)(=O)c2c[nH]cn2)CC1)Nc1ccccc1F ZINC000157023856 206222020 /nfs/dbraw/zinc/22/20/20/206222020.db2.gz LPAWEVLRBMECAS-UHFFFAOYSA-N 0 0 367.406 0.494 40 0 FCABRN O=C(COc1ccccc1)NC[C@@]1(COc2cnccn2)C[C@@H](O)[C@@H](O)C1 ZINC000107430470 206245236 /nfs/dbraw/zinc/24/52/36/206245236.db2.gz NNERFCKRIAGEMH-HGKCTWBKSA-N 0 0 373.409 0.553 40 0 biogenic,in-vitro FCABRN COCCOC[C@]1(CNC(=O)c2ccc(OC)cc2)C[C@@H](O)[C@@H](O)C1 ZINC000107283942 206242910 /nfs/dbraw/zinc/24/29/10/206242910.db2.gz NWTKMODEYSXCJD-ALXJQNPVSA-N 0 0 353.415 0.590 40 0 biogenic,in-vitro FCABRN O=C(NC[C@@H]1C[C@H]2C=C[C@@H]1C2)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000169680655 206254755 /nfs/dbraw/zinc/25/47/55/206254755.db2.gz LCARHFBRMFETSR-RFQIPJPRSA-N 0 0 365.455 0.480 40 0 FCABRN CN1C[C@@H](NC(=O)c2cncnc2)C[C@H]1c1nc(-c2cnccn2)no1 ZINC000012529708 206291565 /nfs/dbraw/zinc/29/15/65/206291565.db2.gz ZLANSFAEGUVFHM-AAEUAGOBSA-N 0 0 352.358 0.492 40 0 biogenic,in-vitro FCABRN CCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)N2CCC(C)CC2)[C@H](O)[C@@H]1O ZINC000012603637 206294160 /nfs/dbraw/zinc/29/41/60/206294160.db2.gz XMMXRBQPQJXSIS-CIRFHOKZSA-N 0 0 370.490 0.677 40 0 biogenic,in-vitro FCABRN COCC(=O)N1CC[C@H]2CC(=O)N(CCN3CCOCC3)CC[C@H]2C1 ZINC000015672924 206315243 /nfs/dbraw/zinc/31/52/43/206315243.db2.gz LJVLANSHJNQTJG-HOTGVXAUSA-N 0 0 353.463 0.052 40 0 biogenic,in-vitro FCABRN O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCCC1)c1cccc(F)c1 ZINC000020465692 206332481 /nfs/dbraw/zinc/33/24/81/206332481.db2.gz CPHKNQPMJRJHCF-LTIDMASMSA-N 0 0 352.406 0.531 40 0 biogenic,in-vitro FCABRN O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC1 ZINC000224499118 206460796 /nfs/dbraw/zinc/46/07/96/206460796.db2.gz HSYNYOHNZQDIEW-UHFFFAOYSA-N 0 0 354.428 0.613 40 0 FCABRN COC(=O)C[C@@H]1C[C@]2(C(=O)c3c(cccc3O)[C@@]2(O)C(=O)OC)[C@@H](C)O1 ZINC000230105992 206531698 /nfs/dbraw/zinc/53/16/98/206531698.db2.gz FIOXBLMFCQXRMK-UBVDWCKXSA-N 0 0 364.350 0.676 40 0 biogenic,in-vitro FCABRN COCCNC(=O)[C@H]1CN(Cc2ccc3c(c2)OCO3)Cc2ccnn21 ZINC000247831860 206564316 /nfs/dbraw/zinc/56/43/16/206564316.db2.gz HVKSYAPDCUPKFY-OAHLLOKOSA-N 0 0 358.398 0.931 40 0 FCABRN O=C(COC[C@H]1CCOC12CN(c1ncc(F)cn1)C2)N1CCCC1 ZINC000247732758 206563507 /nfs/dbraw/zinc/56/35/07/206563507.db2.gz IIGAEWMDEACTOB-CYBMUJFWSA-N 0 0 350.394 0.850 40 0 FCABRN O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCNC[C@@H]13)O2 ZINC000253402173 206581647 /nfs/dbraw/zinc/58/16/47/206581647.db2.gz NZTJTYGTTFDNLA-ZOBUZTSGSA-N 0 0 371.437 0.713 40 0 FCABRN CCS(=O)(=O)CCN1Cc2ccnn2[C@H](CC(=O)N2CCCC2)C1 ZINC000253491097 206584261 /nfs/dbraw/zinc/58/42/61/206584261.db2.gz LEJUXJGTFBACGG-OAHLLOKOSA-N 0 0 354.476 0.687 40 0 FCABRN CC(=O)N[C@@H]1CO[C@@H]2CCN(C(=O)c3cscn3)C[C@@H]2C[C@@]1(C)O ZINC000257231661 206604479 /nfs/dbraw/zinc/60/44/79/206604479.db2.gz GHSGBWLNAYAAAX-ADSMDIBLSA-N 0 0 353.444 0.650 40 0 FCABRN CCOc1ncccc1C(=O)N(C)C[C@]1(O)CCN(c2ncccn2)C1 ZINC000257275649 206615129 /nfs/dbraw/zinc/61/51/29/206615129.db2.gz NQHACSYUVYDXIB-GOSISDBHSA-N 0 0 357.414 0.984 40 0 FCABRN O=C(CCOc1ccccc1F)N1CC[C@@](O)(CN2CCOCC2)C1 ZINC000257270419 206612762 /nfs/dbraw/zinc/61/27/62/206612762.db2.gz MUDBCGHDBAGEDR-GOSISDBHSA-N 0 0 352.406 0.890 40 0 FCABRN [NH3+][C@@H](CCC(=O)N1C[C@H](O)[C@H](Cc2ccnc3cccnc23)C1)C(=O)[O-] ZINC000257308747 206620837 /nfs/dbraw/zinc/62/08/37/206620837.db2.gz TXYCYBLDIGFJPV-IPYPFGDCSA-N 0 0 358.398 0.184 40 0 FCABRN COCCN1C(=O)CO[C@H]2CN(C(=O)c3ccc4[nH]c(C)nc4c3)C[C@@H]21 ZINC000257313366 206622178 /nfs/dbraw/zinc/62/21/78/206622178.db2.gz USCPLGOBIPLVMM-HOTGVXAUSA-N 0 0 358.398 0.570 40 0 FCABRN CN(C[C@@]1(O)CCN(c2ncccn2)C1)C(=O)Cn1cc(Cl)cn1 ZINC000257318923 206624200 /nfs/dbraw/zinc/62/42/00/206624200.db2.gz VPYXHFZAXOMNMT-HNNXBMFYSA-N 0 0 350.810 0.426 40 0 FCABRN CC(=O)NCc1cncc([C@H]2CCCN2C(=O)C(C)(C)n2cncn2)n1 ZINC000257294669 206617739 /nfs/dbraw/zinc/61/77/39/206617739.db2.gz QVFSPRFMJFYQRB-OAHLLOKOSA-N 0 0 357.418 0.803 40 0 FCABRN COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(C)CC1 ZINC000408593921 533406098 /nfs/dbraw/zinc/40/60/98/533406098.db2.gz OWZIRFKUQXPSGD-CYBMUJFWSA-N 0 0 355.460 0.444 40 0 FCABRN C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCCn1ccnc1 ZINC000408596915 533483616 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372.450 0.799 40 0 FCABRN Cc1cc(C)n(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)n1 ZINC000012187894 487549517 /nfs/dbraw/zinc/54/95/17/487549517.db2.gz RYNURWURZGHCGC-UHFFFAOYSA-N 0 0 350.400 0.809 40 0 FCABRN NC(=O)c1nc([C@H]2CCOC2)nc2c1[nH]c(=O)n2CCc1ccccc1 ZINC000012145955 487549547 /nfs/dbraw/zinc/54/95/47/487549547.db2.gz BVEPAOVJOLLCBL-LBPRGKRZSA-N 0 0 353.382 0.965 40 0 FCABRN CCn1cc([C@H]2C[C@H](C(=O)N3CCCC3)N(C)S(=O)(=O)N2)c(C)n1 ZINC000012130662 487549754 /nfs/dbraw/zinc/54/97/54/487549754.db2.gz RZGWMDFEBWBYCZ-ZIAGYGMSSA-N 0 0 355.464 0.413 40 0 FCABRN Cc1c(C(=O)OCc2nnc3n2c2ccccc2c(=O)n3C)cnn1C ZINC000013297665 487562834 /nfs/dbraw/zinc/56/28/34/487562834.db2.gz ASEZLQBKXTUMDG-UHFFFAOYSA-N 0 0 352.354 0.980 40 0 FCABRN COCCN(CCOC)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000013995572 487567170 /nfs/dbraw/zinc/56/71/70/487567170.db2.gz MYZDWZBXZZNGGW-NSHDSACASA-N 0 0 358.416 0.690 40 0 FCABRN Cc1nonc1CC(=O)N1[C@@H]2CC[C@H]1Cc1nc(N3CCOCC3)ncc12 ZINC000019558925 487603851 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Cc1ncccc1NC(=O)[C@@H]1COC[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]21 ZINC000585108498 491719987 /nfs/dbraw/zinc/71/99/87/491719987.db2.gz XKKSDIZTRGCCTL-MGPQQGTHSA-N 0 0 370.413 0.492 40 0 FCABRN CNC(=O)C[C@@H]1CN(S(=O)(=O)c2cccc(OC)c2)Cc2ccnn21 ZINC000585112011 491720050 /nfs/dbraw/zinc/72/00/50/491720050.db2.gz KDMBSMBXJYECAH-CYBMUJFWSA-N 0 0 364.427 0.773 40 0 FCABRN O=C(CN1CCOCC1)NC[C@@H]1OCCc2cn(Cc3ccccc3)nc21 ZINC000585112605 491720063 /nfs/dbraw/zinc/72/00/63/491720063.db2.gz RSFUHYDHTYADOK-SFHVURJKSA-N 0 0 370.453 0.994 40 0 FCABRN Cn1ccc(CC(=O)N2CCOC[C@@H]2c2nccc(N3CCOCC3)n2)n1 ZINC000585113163 491720183 /nfs/dbraw/zinc/72/01/83/491720183.db2.gz SXVBKISGQDKLMU-OAHLLOKOSA-N 0 0 372.429 0.189 40 0 FCABRN O=C([C@H]1CCC(=O)N1)N1CCc2ncc(-c3cnn(C(F)F)c3)n2CC1 ZINC000585111140 491720216 /nfs/dbraw/zinc/72/02/16/491720216.db2.gz GHADXTDESZYWMB-LLVKDONJSA-N 0 0 364.356 0.805 40 0 FCABRN CCS(=O)(=O)N1Cc2ccnn2[C@@H](CCNC(=O)c2cnccn2)C1 ZINC000585112876 491720223 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NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2cc[nH]n2)CCO1 ZINC000585282946 491721489 /nfs/dbraw/zinc/72/14/89/491721489.db2.gz KBGMYLAEPXXDLU-KRWDZBQOSA-N 0 0 362.361 0.714 40 0 FCABRN O=C(Cc1ccc(Cl)cc1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585287993 491721507 /nfs/dbraw/zinc/72/15/07/491721507.db2.gz KZRVFFADBPHGBT-INMHGKMJSA-N 0 0 354.834 0.147 40 0 FCABRN Cc1cn([C@@H]2CN(C(=O)C=Cc3c[nH]cn3)CC[C@@]2(C)O)c(=O)[nH]c1=O ZINC000585290430 491721785 /nfs/dbraw/zinc/72/17/85/491721785.db2.gz CGNVEZGAGKRRRP-CFUPXEQDSA-N 0 0 359.386 0.218 40 0 FCABRN Cc1nn(C)c(C)c1/C=C/C(=O)N1C[C@H](O)[C@@H](CC(=O)N2CCCC2)C1 ZINC000585290282 491721794 /nfs/dbraw/zinc/72/17/94/491721794.db2.gz QEZLUUAFIBRPEJ-PDZIMXBZSA-N 0 0 360.458 0.882 40 0 FCABRN O=C(c1ccccc1)N1C[C@@H]2COCCN2C2(CN(C(=O)C3CC3)C2)C1 ZINC000604381997 492059796 /nfs/dbraw/zinc/05/97/96/492059796.db2.gz YFUIBVGXQHYUBQ-QGZVFWFLSA-N 0 0 355.438 0.834 40 0 biogenic,in-vitro FCABRN COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCCCO)CC1 ZINC000408713693 533956525 /nfs/dbraw/zinc/95/65/25/533956525.db2.gz NKLPNGOUYWGZEX-UHFFFAOYSA-N 0 0 374.434 0.734 40 0 FCABRN COc1ccccc1N(CC(=O)NCCCn1ccnc1)S(C)(=O)=O ZINC000408617183 534127333 /nfs/dbraw/zinc/12/73/33/534127333.db2.gz IJIFTWGTTKILHG-UHFFFAOYSA-N 0 0 366.443 0.864 40 0 FCABRN Cc1cn([C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000257300090 534502360 /nfs/dbraw/zinc/50/23/60/534502360.db2.gz RSVZXSWNXAPBHT-DDHJBXDOSA-N 0 0 355.391 0.207 40 0 FCABRN O=C(CN1CCOCC1)N1CCOC[C@@H](Cc2nccn3cccc23)C1 ZINC000257218468 534540287 /nfs/dbraw/zinc/54/02/87/534540287.db2.gz DDGFURMJERFWRI-INIZCTEOSA-N 0 0 358.442 0.684 40 0 FCABRN CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCCCn2ccnc2)cc1 ZINC000020245900 521955941 /nfs/dbraw/zinc/95/59/41/521955941.db2.gz DAFQUPISTYHYET-UHFFFAOYSA-N 0 0 365.459 0.946 40 0 FCABRN CN(C)S(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccc(F)cc1 ZINC000020245148 521959394 /nfs/dbraw/zinc/95/93/94/521959394.db2.gz VGOVKNHGHDSGNP-CQSZACIVSA-N 0 0 359.423 0.734 40 0 FCABRN 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