smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)C[C@](C)(O)C[N-]S(=O)(=O)c1cc(Br)c(F)cc1F ZINC000161413162 530560219 /nfs/dbraw/zinc/56/02/19/530560219.db2.gz OCYLAVHXQBDHIL-GFCCVEGCSA-N 0 1 387.246 1.318 20 70 GDIDMN O=C(Nc1ccc(CCn2cc(Br)cn2)cc1)[C@@H]1CNCCO1 ZINC000160690046 530553693 /nfs/dbraw/zinc/55/36/93/530553693.db2.gz CSHKLMABRVOPJU-HNNXBMFYSA-N 0 1 379.258 1.815 20 70 GDIDMN OCCN(CCN1CCOCC1)Cc1nc2ccc(Br)cc2[nH]1 ZINC000159995101 530548196 /nfs/dbraw/zinc/54/81/96/530548196.db2.gz YNDYVGOLUVRCNK-UHFFFAOYSA-N 0 1 383.290 1.452 20 70 GDIDMN CN(CC(=O)NCC(=O)Nc1ccccc1Br)C[C@@H]1CCC[C@@H]1O ZINC000159557206 530544546 /nfs/dbraw/zinc/54/45/46/530544546.db2.gz PAKBIXJTMGJOHW-WFASDCNBSA-N 0 1 398.301 1.597 20 70 GDIDMN O=C(c1nnn(-c2ccc(Br)cc2)c1C1CC1)N1CCNCC1 ZINC000159449978 530543824 /nfs/dbraw/zinc/54/38/24/530543824.db2.gz IYGMLFAQZCNCDR-UHFFFAOYSA-N 0 1 376.258 1.953 20 70 GDIDMN COCCN(C)CCNC(=O)C(=O)Nc1cc(Cl)ccc1Br ZINC000160417858 530551600 /nfs/dbraw/zinc/55/16/00/530551600.db2.gz AHECEWKYLCWDOW-UHFFFAOYSA-N 0 1 392.681 1.735 20 70 GDIDMN CC(C)CN1CCN(C(=O)c2cc(S(N)(=O)=O)cc(Cl)c2F)CC1 ZINC000161082642 530557675 /nfs/dbraw/zinc/55/76/75/530557675.db2.gz PRCMJTPMWCBSKW-UHFFFAOYSA-N 0 1 377.869 1.540 20 70 GDIDMN Cc1nc([C@H]2CN([C@H](C(N)=O)c3cccc(Br)c3)CCO2)n[nH]1 ZINC000159725551 530545785 /nfs/dbraw/zinc/54/57/85/530545785.db2.gz XDAAXNPHDWHMOC-OLZOCXBDSA-N 0 1 380.246 1.476 20 70 GDIDMN CN1C(=O)NC2(CCN(Cc3nc4ccc(Br)cc4[nH]3)CC2)C1=O ZINC000161202078 530558272 /nfs/dbraw/zinc/55/82/72/530558272.db2.gz ZCGYCHQFTVAMKR-UHFFFAOYSA-N 0 1 392.257 1.842 20 70 GDIDMN COc1ccc(Br)c(CC(=O)N[C@@H](C)CN2CCN(C)CC2)c1 ZINC000160096600 530549069 /nfs/dbraw/zinc/54/90/69/530549069.db2.gz PBAZKQSXAXKNBG-ZDUSSCGKSA-N 0 1 384.318 1.752 20 70 GDIDMN Cc1ccc(-c2n[nH]c(NC(=O)Cn3cc(Br)ccc3=O)n2)o1 ZINC000160319476 530550837 /nfs/dbraw/zinc/55/08/37/530550837.db2.gz JFNQXKXEXCXSHD-UHFFFAOYSA-N 0 1 378.186 1.936 20 70 GDIDMN Cc1cc(S(=O)(=O)N(CCOCCO)CCN(C)C)c(Cl)cc1F ZINC000161300528 530559059 /nfs/dbraw/zinc/55/90/59/530559059.db2.gz LFJLUMGHJQYRCX-UHFFFAOYSA-N 0 1 382.885 1.349 20 70 GDIDMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc(S(=O)(=O)F)nn1)[C@@H]2C ZINC001164857210 721004868 /nfs/dbraw/zinc/00/48/68/721004868.db2.gz DMRASCVSOTYKKN-GFCCVEGCSA-N 0 1 382.465 1.753 20 70 GDIDMN COc1ccc(Br)c(CC(=O)NC[C@@H](C)N2CCN(C)CC2)c1 ZINC000159843029 530546941 /nfs/dbraw/zinc/54/69/41/530546941.db2.gz SGVSUOKWFDCINK-CYBMUJFWSA-N 0 1 384.318 1.752 20 70 GDIDMN C[C@@H](NC(=O)CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1 ZINC000159426408 530543158 /nfs/dbraw/zinc/54/31/58/530543158.db2.gz VYGUMKYPTVMWRD-GFCCVEGCSA-N 0 1 396.285 1.349 20 70 GDIDMN O=C(CCNC(=O)c1ccc(Br)cc1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160549416 530553107 /nfs/dbraw/zinc/55/31/07/530553107.db2.gz ASWVAQUNBOTYEY-GASCZTMLSA-N 0 1 380.286 1.922 20 70 GDIDMN O=S(=O)(NC[C@H](O)COc1ccc(F)c(F)c1)c1c(F)cccc1F ZINC000161283092 530559121 /nfs/dbraw/zinc/55/91/21/530559121.db2.gz XRISEALHGDQMLP-VIFPVBQESA-N 0 1 379.331 1.961 20 70 GDIDMN CCNS(=O)(=O)[C@H]1CCN(Cc2nc3ccc(Br)cc3[nH]2)C1 ZINC000161379997 530559376 /nfs/dbraw/zinc/55/93/76/530559376.db2.gz MDUZDUUJXKDJLI-NSHDSACASA-N 0 1 387.303 1.839 20 70 GDIDMN CN(CC(=O)NCC(=O)Nc1ccccc1Br)C[C@H]1CCC[C@@H]1O ZINC000159557338 530544807 /nfs/dbraw/zinc/54/48/07/530544807.db2.gz PAKBIXJTMGJOHW-DOMZBBRYSA-N 0 1 398.301 1.597 20 70 GDIDMN COc1ccc(Br)cc1C(=O)N1CCN(C(=O)CN(C)C)CC1 ZINC000160265453 530550080 /nfs/dbraw/zinc/55/00/80/530550080.db2.gz USGCJIDAIMQKLI-UHFFFAOYSA-N 0 1 384.274 1.304 20 70 GDIDMN O=C(Nc1ccc(CCn2cc(Br)cn2)cc1)[C@H]1CNCCO1 ZINC000160690189 530553567 /nfs/dbraw/zinc/55/35/67/530553567.db2.gz CSHKLMABRVOPJU-OAHLLOKOSA-N 0 1 379.258 1.815 20 70 GDIDMN Cc1cc(S(=O)(=O)F)cnc1N1CCc2ncc(CN3CCCC3)n2CC1 ZINC001164745686 720596303 /nfs/dbraw/zinc/59/63/03/720596303.db2.gz VDXXLWNHNTYTKZ-UHFFFAOYSA-N 0 1 393.488 1.903 20 70 GDIDMN C[C@@H](C(=O)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1)N(C)C ZINC000160097847 530548665 /nfs/dbraw/zinc/54/86/65/530548665.db2.gz BRFXIZYQHAFNST-ZDUSSCGKSA-N 0 1 397.317 1.482 20 70 GDIDMN Cc1cc(C[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n[nH]1 ZINC000161473003 530561157 /nfs/dbraw/zinc/56/11/57/530561157.db2.gz UBAJYWPFQJDYCL-JQWIXIFHSA-N 0 1 384.889 1.786 20 70 GDIDMN CN(C)CCN(CCOCCO)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000161303040 530559166 /nfs/dbraw/zinc/55/91/66/530559166.db2.gz UJMRYHFYVPFBKX-UHFFFAOYSA-N 0 1 391.342 1.616 20 70 GDIDMN O=S(=O)(NC[C@@H](O)COc1ccc(F)cc1)c1c(F)cc(F)cc1F ZINC000159982322 530548104 /nfs/dbraw/zinc/54/81/04/530548104.db2.gz MYDJMKMXVMPYFE-LLVKDONJSA-N 0 1 379.331 1.961 20 70 GDIDMN Cc1cc(C[C@@H](C)NC(=O)NCCNS(=O)(=O)c2ccc(C)s2)n[nH]1 ZINC000159529381 530544716 /nfs/dbraw/zinc/54/47/16/530544716.db2.gz ZJWSZRARPMYUEA-SNVBAGLBSA-N 0 1 385.515 1.297 20 70 GDIDMN C[NH+](C)C[C@@](C)(O)C[N-]S(=O)(=O)c1cc(Br)c(F)cc1F ZINC000161413292 530560400 /nfs/dbraw/zinc/56/04/00/530560400.db2.gz OCYLAVHXQBDHIL-LBPRGKRZSA-N 0 1 387.246 1.318 20 70 GDIDMN CN1CCN(c2ccc(NC(=O)c3cc(S(C)(=O)=O)cs3)nc2)CC1 ZINC000160792606 530554761 /nfs/dbraw/zinc/55/47/61/530554761.db2.gz OYHHLOFAWBVGDC-UHFFFAOYSA-N 0 1 380.495 1.551 20 70 GDIDMN Cc1cc(C[C@@H](C)NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n[nH]1 ZINC000161472886 530560804 /nfs/dbraw/zinc/56/08/04/530560804.db2.gz UBAJYWPFQJDYCL-PWSUYJOCSA-N 0 1 384.889 1.786 20 70 GDIDMN NC(=O)[C@H](c1cccc(Br)c1)N1CC[C@H](CN2CCOCC2)C1 ZINC000159588662 530544813 /nfs/dbraw/zinc/54/48/13/530544813.db2.gz GAWSSFPYUQVKNY-CJNGLKHVSA-N 0 1 382.302 1.630 20 70 GDIDMN O=C(NCCc1nc[nH]n1)c1cc(I)c(F)cc1F ZINC000159767901 530545825 /nfs/dbraw/zinc/54/58/25/530545825.db2.gz HMHOAPHWFHZRIQ-UHFFFAOYSA-N 0 1 378.120 1.660 20 70 GDIDMN CN(C)CCN(CCOCCO)S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000161304818 530558701 /nfs/dbraw/zinc/55/87/01/530558701.db2.gz NBOZDQTWFSXLFE-UHFFFAOYSA-N 0 1 385.313 1.555 20 70 GDIDMN Cc1cc(C[C@H](C)NC(=O)CCNS(=O)(=O)c2ccccc2Cl)n[nH]1 ZINC000161347486 530559747 /nfs/dbraw/zinc/55/97/47/530559747.db2.gz XUWLRFSTNHFXFG-NSHDSACASA-N 0 1 384.889 1.787 20 70 GDIDMN CN(C)c1ccc(Br)c(S(=O)(=O)NC2CCN(C)CC2)c1 ZINC000160206970 530549427 /nfs/dbraw/zinc/54/94/27/530549427.db2.gz VCOMVPXRQYQUSZ-UHFFFAOYSA-N 0 1 376.320 1.888 20 70 GDIDMN O=C(NCCCCN1CCOCC1)c1cncc(I)c1 ZINC000159497580 530544115 /nfs/dbraw/zinc/54/41/15/530544115.db2.gz PKQJULOSWNAJAH-UHFFFAOYSA-N 0 1 389.237 1.528 20 70 GDIDMN Cc1nc(CN2CCN(C(=O)COc3ccccc3Br)CC2)n[nH]1 ZINC000160702685 530554500 /nfs/dbraw/zinc/55/45/00/530554500.db2.gz GURREQGHHIWFFO-UHFFFAOYSA-N 0 1 394.273 1.599 20 70 GDIDMN C[C@@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)CCc1ccc(S(=O)(=O)F)cc1 ZINC001594516134 985894376 /nfs/dbraw/zinc/89/43/76/985894376.db2.gz TXVNIXAEVKAEDQ-CYBMUJFWSA-N 0 1 386.445 1.285 20 70 GDIDMN CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](N3CCCC3)CC2)c1 ZINC000160142529 530549526 /nfs/dbraw/zinc/54/95/26/530549526.db2.gz PYWGWVAHEYHZCB-OAHLLOKOSA-N 0 1 386.539 1.729 20 70 GDIDMN O=S(=O)(NC[C@H](O)COc1ccc(F)cc1)c1c(F)cc(F)cc1F ZINC000159982453 530548376 /nfs/dbraw/zinc/54/83/76/530548376.db2.gz MYDJMKMXVMPYFE-NSHDSACASA-N 0 1 379.331 1.961 20 70 GDIDMN Cc1cc(C[C@H](C)NC(=O)CN(C)C(=O)c2ccc(Br)o2)n[nH]1 ZINC000161235763 530558169 /nfs/dbraw/zinc/55/81/69/530558169.db2.gz ATVQFBDUWRJSGL-VIFPVBQESA-N 0 1 383.246 1.893 20 70 GDIDMN CN(C)CCN(CCOCCO)S(=O)(=O)c1c(Cl)cccc1Cl ZINC000161300668 530559081 /nfs/dbraw/zinc/55/90/81/530559081.db2.gz INZOAYPWDCXUGE-UHFFFAOYSA-N 0 1 385.313 1.555 20 70 GDIDMN O=C(Cn1cnc2ccc(Br)cc2c1=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160037168 530548034 /nfs/dbraw/zinc/54/80/34/530548034.db2.gz WAZWZQKKRTTZGP-BETUJISGSA-N 0 1 391.269 1.512 20 70 GDIDMN CN1CCO[C@H]2CN(C(=O)c3cc(-c4ccc(Br)cc4)[nH]n3)C[C@@H]21 ZINC000159664709 530545381 /nfs/dbraw/zinc/54/53/81/530545381.db2.gz JEBNBCGXMPIYTA-HOTGVXAUSA-N 0 1 391.269 1.994 20 70 GDIDMN Cc1cc(C[C@@H](C)NC(=O)c2sccc2S(=O)(=O)N2CCCC2)n[nH]1 ZINC000161230085 530558345 /nfs/dbraw/zinc/55/83/45/530558345.db2.gz XTCGTSIWPUAPML-LLVKDONJSA-N 0 1 382.511 1.925 20 70 GDIDMN CN(C)CCN(CCOCCO)S(=O)(=O)c1cccc(Br)c1 ZINC000161301392 530558821 /nfs/dbraw/zinc/55/88/21/530558821.db2.gz RTFKHRLWYRDZQZ-UHFFFAOYSA-N 0 1 395.319 1.010 20 70 GDIDMN NS(=O)(=O)NC[C@@H]1CCCN(CCOc2cc(Cl)cc(Cl)c2)C1 ZINC000160309841 530551229 /nfs/dbraw/zinc/55/12/29/530551229.db2.gz KTWIHBWRHOUZGB-NSHDSACASA-N 0 1 382.313 1.877 20 70 GDIDMN NS(=O)(=O)NC[C@H]1CCCN(CCOc2cc(Cl)cc(Cl)c2)C1 ZINC000160309674 530550983 /nfs/dbraw/zinc/55/09/83/530550983.db2.gz KTWIHBWRHOUZGB-LLVKDONJSA-N 0 1 382.313 1.877 20 70 GDIDMN NS(=O)(=O)CC1CCN(Cc2nc3ccc(Br)cc3[nH]2)CC1 ZINC000161192090 530558180 /nfs/dbraw/zinc/55/81/80/530558180.db2.gz UYNISJCYJVEHFX-UHFFFAOYSA-N 0 1 387.303 1.826 20 70 GDIDMN O=S(=O)([N-]CC1CC[NH+](CCO)CC1)c1sccc1Br ZINC000161386841 530559299 /nfs/dbraw/zinc/55/92/99/530559299.db2.gz XJSUTPKUHOGGDQ-UHFFFAOYSA-N 0 1 383.333 1.493 20 70 GDIDMN CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC[C@H](N2CCCC2)CC1 ZINC000160114566 530548759 /nfs/dbraw/zinc/54/87/59/530548759.db2.gz XPFKJSMSWIBYPV-HNNXBMFYSA-N 0 1 386.539 1.729 20 70 GDIDMN O=C(NCc1cccc(Br)c1)N1CCC[C@H]1C(=O)N1CCNCC1 ZINC000159439361 530543875 /nfs/dbraw/zinc/54/38/75/530543875.db2.gz DZDBLYYIRVSSFQ-HNNXBMFYSA-N 0 1 395.301 1.555 20 70 GDIDMN CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC[C@@H](N2CCCC2)CC1 ZINC000160114708 530548754 /nfs/dbraw/zinc/54/87/54/530548754.db2.gz XPFKJSMSWIBYPV-OAHLLOKOSA-N 0 1 386.539 1.729 20 70 GDIDMN CN(CC(=O)N1C[C@H]2CCC[C@@H](C1)N2)C(=O)c1ccc(Br)s1 ZINC000160489256 530552222 /nfs/dbraw/zinc/55/22/22/530552222.db2.gz UPBMQMLVWRTSAH-PHIMTYICSA-N 0 1 386.315 1.936 20 70 GDIDMN Cc1cccc2nc(CNC(=O)[C@H](C)NS(=O)(=O)c3cccs3)[nH]c21 ZINC000160532365 530552907 /nfs/dbraw/zinc/55/29/07/530552907.db2.gz XQFQKUTUUJFOLA-NSHDSACASA-N 0 1 378.479 1.916 20 70 GDIDMN CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@H](N3CCCC3)CC2)c1 ZINC000160142396 530549748 /nfs/dbraw/zinc/54/97/48/530549748.db2.gz PYWGWVAHEYHZCB-HNNXBMFYSA-N 0 1 386.539 1.729 20 70 GDIDMN CNS(=O)(=O)c1cc(C(=O)NC[C@@H](c2cccs2)N2CCCC2)co1 ZINC000160385508 530551545 /nfs/dbraw/zinc/55/15/45/530551545.db2.gz IJBGFZWHWNCSRI-ZDUSSCGKSA-N 0 1 383.495 1.816 20 70 GDIDMN NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)N2CCN(C3CCCC3)CC2)c1 ZINC000161385189 530559788 /nfs/dbraw/zinc/55/97/88/530559788.db2.gz ZQYWXUHRMWTPTI-UHFFFAOYSA-N 0 1 389.880 1.827 20 70 GDIDMN Cc1cc(C[C@@H](C)NC(=O)CCNS(=O)(=O)c2ccccc2Cl)n[nH]1 ZINC000161347359 530559862 /nfs/dbraw/zinc/55/98/62/530559862.db2.gz XUWLRFSTNHFXFG-LLVKDONJSA-N 0 1 384.889 1.787 20 70 GDIDMN CCN(CCOc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(=O)OC ZINC000159666705 530545292 /nfs/dbraw/zinc/54/52/92/530545292.db2.gz ZQPUZMFQWSJRRF-LBPRGKRZSA-N 0 1 387.274 1.828 20 70 GDIDMN Cc1cc(C[C@H](C)NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)n[nH]1 ZINC000161483034 530560825 /nfs/dbraw/zinc/56/08/25/530560825.db2.gz KLTJQXDHTUOXCI-JTQLQIEISA-N 0 1 384.889 1.983 20 70 GDIDMN Cc1cc(C[C@H](C)NC(=O)NCCN(C)S(=O)(=O)c2cccs2)n[nH]1 ZINC000159528464 530543682 /nfs/dbraw/zinc/54/36/82/530543682.db2.gz HQOSRXVTLHEJEL-NSHDSACASA-N 0 1 385.515 1.331 20 70 GDIDMN CN(C)CCN(CCOCCO)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000161305431 530558678 /nfs/dbraw/zinc/55/86/78/530558678.db2.gz QVNRFXLCISTNCH-UHFFFAOYSA-N 0 1 385.313 1.555 20 70 GDIDMN CN(C)CCN(CCOCCO)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000161308515 530558628 /nfs/dbraw/zinc/55/86/28/530558628.db2.gz OMQVJZLPQKSZOI-UHFFFAOYSA-N 0 1 385.313 1.555 20 70 GDIDMN Cc1cc(C[C@@H](C)NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)n[nH]1 ZINC000161482927 530561086 /nfs/dbraw/zinc/56/10/86/530561086.db2.gz KLTJQXDHTUOXCI-SNVBAGLBSA-N 0 1 384.889 1.983 20 70 GDIDMN CS(=O)(=O)c1ccc(Br)c(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)c1 ZINC000159959202 530547384 /nfs/dbraw/zinc/54/73/84/530547384.db2.gz OVUGVCGWJVEYTH-PHIMTYICSA-N 0 1 387.299 1.819 20 70 GDIDMN NC(=O)[C@@H](c1cccc(Br)c1)N1CCN(C2CCOCC2)CC1 ZINC000160480866 530552702 /nfs/dbraw/zinc/55/27/02/530552702.db2.gz 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