smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)[N-]C(=S)NC3=O)c2)cc1 ZINC000409219245 231182651 /nfs/dbraw/zinc/18/26/51/231182651.db2.gz KLCVMOXBDNOEFW-UHFFFAOYSA-N -1 1 395.440 1.927 40 10 GDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)c(N2CCCCC2)o1 ZINC000059437436 530735005 /nfs/dbraw/zinc/73/50/05/530735005.db2.gz CPVOLXKDKIENII-UHFFFAOYSA-N -1 1 384.255 1.947 40 10 GDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccccc1 ZINC000408737087 231108901 /nfs/dbraw/zinc/10/89/01/231108901.db2.gz IABFXIWYECIVRS-UHFFFAOYSA-N -1 1 388.426 1.369 40 10 GDCBMM Cc1ccccc1NC(=O)COc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000409265597 231188635 /nfs/dbraw/zinc/18/86/35/231188635.db2.gz UAOQWWGGYUGAPT-UHFFFAOYSA-N -1 1 395.440 1.927 40 10 GDCBMM C[C@@H](Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000033551679 570645672 /nfs/dbraw/zinc/64/56/72/570645672.db2.gz KNRIHNQOWHAZAU-UXEDPAHQSA-N -1 1 397.343 1.908 40 10 GDCBMM COc1cc(OC)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1Br ZINC000015013129 530561562 /nfs/dbraw/zinc/56/15/62/530561562.db2.gz QKIYVOAAEVJNAM-XBXARRHUSA-N -1 1 385.239 1.723 40 10 GDCBMM COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)ccc1OCC(=O)[O-] ZINC000004999328 570730814 /nfs/dbraw/zinc/73/08/14/570730814.db2.gz OBSFALYVXYWXQY-MDWZMJQESA-N -1 1 388.376 1.563 40 10 GDCBMM COc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC ZINC000408913174 533485500 /nfs/dbraw/zinc/48/55/00/533485500.db2.gz TUEQIWAJWYZBEX-XBXARRHUSA-N -1 1 385.239 1.723 40 10 GDCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(C)=O ZINC000408754449 531250231 /nfs/dbraw/zinc/25/02/31/531250231.db2.gz NMDYJJRKNMBUBA-UHFFFAOYSA-N -1 1 397.181 1.523 40 10 GDCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(C)=O ZINC000408754449 531250236 /nfs/dbraw/zinc/25/02/36/531250236.db2.gz NMDYJJRKNMBUBA-UHFFFAOYSA-N -1 1 397.181 1.523 40 10 GDCBMM COc1cc(I)cc(C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000408870539 532951467 /nfs/dbraw/zinc/95/14/67/532951467.db2.gz WKGOKMALBBPABL-UHFFFAOYSA-N -1 1 388.186 1.214 40 10 GDCBMM O=C([O-])c1ccc(Cn2cc(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)o1 ZINC000408543376 231056527 /nfs/dbraw/zinc/05/65/27/231056527.db2.gz QQYYOWQPDYQYTG-UHFFFAOYSA-N -1 1 379.328 1.730 40 10 GDCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(C)=O ZINC000408765778 533718032 /nfs/dbraw/zinc/71/80/32/533718032.db2.gz ZTRRDXNTPDHKDI-UHFFFAOYSA-N -1 1 383.154 1.132 40 10 GDCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(C)=O ZINC000408765778 533718038 /nfs/dbraw/zinc/71/80/38/533718038.db2.gz ZTRRDXNTPDHKDI-UHFFFAOYSA-N -1 1 383.154 1.132 40 10 GDCBMM CN1C(=O)/C(=C\c2cn(CC(=O)N3CCCC3)c3ccccc23)C(=O)[N-]C1=S ZINC000005931609 570736783 /nfs/dbraw/zinc/73/67/83/570736783.db2.gz MBBYRCHRNXIFOF-GDNBJRDFSA-N -1 1 396.472 1.520 40 10 GDCBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000408913016 231130953 /nfs/dbraw/zinc/13/09/53/231130953.db2.gz JOXJHXQKNPMRFG-OQLLNIDSSA-N -1 1 382.445 1.450 40 10 GDCBMM Cc1cccc(NC(=O)COc2cccc(C=C3C(=O)[N-]C(=S)NC3=O)c2)c1 ZINC000409257592 231188649 /nfs/dbraw/zinc/18/86/49/231188649.db2.gz QXYCQDPURBHEIF-UHFFFAOYSA-N -1 1 395.440 1.927 40 10 GDCBMM O=C(Cn1cc(/C=C2/SC(=S)[N-]C2=O)c2ccccc21)N1CCOCC1 ZINC000001154946 209115454 /nfs/dbraw/zinc/11/54/54/209115454.db2.gz UIBLRHVULYMOLB-OQLLNIDSSA-N -1 1 387.486 1.989 40 10 GDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)c(Br)o1 ZINC000408861716 231122894 /nfs/dbraw/zinc/12/28/94/231122894.db2.gz BWISZKZRIHGWPB-UHFFFAOYSA-N -1 1 380.017 1.719 40 10 GDCBMM Cc1cc(Cl)c([O-])c([C@]2([C@@H](O)c3ccc(O)cc3)NC(=S)NC2=O)c1 ZINC000006484302 530541496 /nfs/dbraw/zinc/54/14/96/530541496.db2.gz NDROBNINWXLHSO-WMLDXEAASA-N -1 1 378.837 1.993 40 10 GDCBMM COC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC ZINC000004591820 570385984 /nfs/dbraw/zinc/38/59/84/570385984.db2.gz LRBGEDKZQSYPPH-RUDMXATFSA-N -1 1 398.824 1.157 40 10 GDCBMM CCOc1cc(Br)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c1O ZINC000408913033 528202752 /nfs/dbraw/zinc/20/27/52/528202752.db2.gz JTXPLRWADLRVBO-WEVVVXLNSA-N -1 1 385.239 1.810 40 10 GDCBMM Cc1ccccc1NC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000409006940 570692720 /nfs/dbraw/zinc/69/27/20/570692720.db2.gz LMLYLFBXXAVECK-UHFFFAOYSA-N -1 1 395.440 1.927 40 10 GDCBMM O=C([O-])c1cc(NC=C2C(=O)NC(=O)N(CCc3ccccc3)C2=O)ccc1O ZINC000408533853 534543712 /nfs/dbraw/zinc/54/37/12/534543712.db2.gz PIQSUMBLESIPQO-RVDMUPIBSA-N -1 1 395.371 1.707 40 10 GDCBMM COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000005001070 206262806 /nfs/dbraw/zinc/26/28/06/206262806.db2.gz FKDQPGJMBTVKFO-ZSOIEALJSA-N -1 1 398.371 1.629 40 10 GDCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Br)c1O ZINC000408910217 528196293 /nfs/dbraw/zinc/19/62/93/528196293.db2.gz JQWUTOMTBWBNCS-XBXARRHUSA-N -1 1 385.239 1.810 40 10 GDCBMM Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000409225603 231183075 /nfs/dbraw/zinc/18/30/75/231183075.db2.gz RIMUABMLNUMGNL-UHFFFAOYSA-N -1 1 395.440 1.927 40 10 GDCBMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1I ZINC000005514082 530539670 /nfs/dbraw/zinc/53/96/70/530539670.db2.gz QLTCPSYDINCCLF-UHFFFAOYSA-N -1 1 388.186 1.214 40 10 GDCBMM O=C(COc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1)Nc1ccccc1F ZINC000409378472 534629657 /nfs/dbraw/zinc/62/96/57/534629657.db2.gz PSZKLEOLBVOECD-UHFFFAOYSA-N -1 1 399.403 1.758 40 10 GDCBMM O=C(CSc1nnnn1-c1ccccc1)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000105070470 231016907 /nfs/dbraw/zinc/01/69/07/231016907.db2.gz HMPJEWPBHWUBSL-UHFFFAOYSA-N -1 1 393.432 1.621 40 10 GDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1 ZINC000408737071 231108602 /nfs/dbraw/zinc/10/86/02/231108602.db2.gz HKPIWZLVRHBKFV-UHFFFAOYSA-N -1 1 388.426 1.369 40 10 GDCBMM CN(C)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000409191620 529775106 /nfs/dbraw/zinc/77/51/06/529775106.db2.gz JKELYILKJACBCO-UKTHLTGXSA-N -1 1 385.401 1.875 40 10 GDCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OC ZINC000408735006 528256503 /nfs/dbraw/zinc/25/65/03/528256503.db2.gz IYHWWWGQJUDZIM-UHFFFAOYSA-N -1 1 385.239 1.771 40 10 GDCBMM COc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Oc1nc(Cl)ncc1F ZINC000409008513 570693984 /nfs/dbraw/zinc/69/39/84/570693984.db2.gz XJAKNTVDUWGNDP-UHFFFAOYSA-N -1 1 392.730 1.819 40 10 GDCBMM COc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Oc1nc(Cl)ncc1F ZINC000409008513 570693985 /nfs/dbraw/zinc/69/39/85/570693985.db2.gz XJAKNTVDUWGNDP-UHFFFAOYSA-N -1 1 392.730 1.819 40 10 GDCBMM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408992894 570690190 /nfs/dbraw/zinc/69/01/90/570690190.db2.gz UXHKACZBKDOUSD-XNTDXEJSSA-N -1 1 382.397 1.981 40 10 GDCBMM CCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)C(=O)[N-]C1=S ZINC000409392453 528943608 /nfs/dbraw/zinc/94/36/08/528943608.db2.gz PLWGEPIUGZDBIK-UKTHLTGXSA-N -1 1 389.477 1.951 40 10 GDCBMM O=C(Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)c1ccccc1[N+](=O)[O-] ZINC000408762021 570471357 /nfs/dbraw/zinc/47/13/57/570471357.db2.gz JLMXHDJWAXUCRO-UHFFFAOYSA-N -1 1 397.368 1.728 40 10 GDCBMM COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)NC3=O)c2C)c1 ZINC000409000599 534252965 /nfs/dbraw/zinc/25/29/65/534252965.db2.gz UCDJQHNPVXTUAR-UHFFFAOYSA-N -1 1 383.429 1.795 40 10 GDCBMM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc([N+](=O)[O-])c1O ZINC000409344931 528196063 /nfs/dbraw/zinc/19/60/63/528196063.db2.gz IDKPQUCYFIMZCK-BJMVGYQFSA-N -1 1 384.391 1.985 40 10 GDCBMM O=C(Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000408737375 534566846 /nfs/dbraw/zinc/56/68/46/534566846.db2.gz NDADWQBVOFGCKL-UHFFFAOYSA-N -1 1 397.368 1.728 40 10 GDCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OC(=O)c1cccs1 ZINC000096193599 211318555 /nfs/dbraw/zinc/31/85/55/211318555.db2.gz XWWBJALCIPYUKJ-UHFFFAOYSA-N -1 1 388.426 1.890 40 10 GDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cccc(Oc2nc(Cl)ncc2F)c1 ZINC000409064229 231153120 /nfs/dbraw/zinc/15/31/20/231153120.db2.gz OMCQZVKPSJYWIV-UHFFFAOYSA-N -1 1 378.772 1.976 40 10 GDCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(Br)cc1O ZINC000408914559 528196179 /nfs/dbraw/zinc/19/61/79/528196179.db2.gz QRAIFIDFTDRYPG-XBXARRHUSA-N -1 1 385.239 1.810 40 10 GDCBMM CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC ZINC000096193608 211318252 /nfs/dbraw/zinc/31/82/52/211318252.db2.gz FTLUVROYICFNFB-UHFFFAOYSA-N -1 1 385.239 1.771 40 10 GDCBMM Cc1cc(/C=C2/NC(=S)[N-]C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408966085 231137596 /nfs/dbraw/zinc/13/75/96/231137596.db2.gz LGMMPUXWMPTPGT-RIYZIHGNSA-N -1 1 376.463 1.087 40 10 GDCBMM O=C(COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)Nc1ccccc1F ZINC000409377147 231197520 /nfs/dbraw/zinc/19/75/20/231197520.db2.gz FEAHXZDXHUZCOI-UHFFFAOYSA-N -1 1 399.403 1.758 40 10 GDCBMM CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)NC3=O)c2C)cc1 ZINC000408997375 526932424 /nfs/dbraw/zinc/93/24/24/526932424.db2.gz OBHXDPWCGPZUKS-UHFFFAOYSA-N -1 1 382.445 1.967 40 10 GDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1Sc1ncccn1 ZINC000409098158 231159759 /nfs/dbraw/zinc/15/97/59/231159759.db2.gz NPYNNAJHQWGLHW-UHFFFAOYSA-N -1 1 387.402 1.450 40 10 GDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Sc2nnnn2-c2ccccc2)o1 ZINC000408991408 570690051 /nfs/dbraw/zinc/69/00/51/570690051.db2.gz NVHCWRNLWXZZHO-UHFFFAOYSA-N -1 1 398.429 1.321 40 10 GDCBMM CN1C(=O)/C(=C/c2ccc(O)c(I)c2)C(=O)[N-]C1=S ZINC000408914598 530039789 /nfs/dbraw/zinc/03/97/89/530039789.db2.gz RALZPDJXUNAKEN-QPJJXVBHSA-N -1 1 388.186 1.253 40 10 GDCBMM Cc1cc(Cl)c([O-])c([C@@]2([C@H](O)c3ccc(O)cc3)NC(=S)NC2=O)c1 ZINC000006484297 530541323 /nfs/dbraw/zinc/54/13/23/530541323.db2.gz NDROBNINWXLHSO-PBHICJAKSA-N -1 1 378.837 1.993 40 10 GDCBMM Cc1ccccc1NC(=O)COc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000409249434 231187439 /nfs/dbraw/zinc/18/74/39/231187439.db2.gz IGWLYMVLIPQKAD-UHFFFAOYSA-N -1 1 395.440 1.927 40 10 GDCBMM CCN1C(=O)/C(=C/c2cc(OC)c(O)cc2Br)C(=O)[N-]C1=S ZINC000409392925 528942907 /nfs/dbraw/zinc/94/29/07/528942907.db2.gz UCSQQEMWUHSLOZ-XBXARRHUSA-N -1 1 385.239 1.810 40 10 GDCBMM Cc1cc(Cl)c([O-])c([C@@]2([C@@H](O)c3ccc(O)cc3)NC(=S)NC2=O)c1 ZINC000006484299 530541479 /nfs/dbraw/zinc/54/14/79/530541479.db2.gz NDROBNINWXLHSO-YOEHRIQHSA-N -1 1 378.837 1.993 40 10 GDCBMM CCN1C(=O)c2ccc(-c3ccc(C=C4C(=O)[N-]C(=S)NC4=O)o3)cc2C1=O ZINC000001092703 209299110 /nfs/dbraw/zinc/29/91/10/209299110.db2.gz ZTOXNVXRMPKNML-UHFFFAOYSA-N -1 1 395.396 1.477 40 10 GDCBMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)N1CCOCC1 ZINC000040942095 570270728 /nfs/dbraw/zinc/27/07/28/570270728.db2.gz IHYVAPIFYZOOFU-NTEUORMPSA-N -1 1 394.474 1.422 40 10 GDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1 ZINC000008426152 221040666 /nfs/dbraw/zinc/04/06/66/221040666.db2.gz JEAOJMKRWPGULG-UHFFFAOYSA-N -1 1 388.317 1.677 40 10 GDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1 ZINC000409098393 231159715 /nfs/dbraw/zinc/15/97/15/231159715.db2.gz QEYUQMNRQHWDHT-UHFFFAOYSA-N -1 1 387.402 1.450 40 10 GDCBMM COc1cc(N2CCCC2)c(OC)cc1C=C1C(=O)[N-]C(=S)N(C)C1=O 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