smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N([O-])c1ccc2c(c1)Cc1cc(Br)ccc1-2 ZINC000005159940 181211571 /nfs/dbraw/zinc/21/15/71/181211571.db2.gz CDMDWDUCEZBEBI-UHFFFAOYSA-N -1 3 318.170 3.762 10 30 DHEEHM Cc1cccc(/C=C2\S/C(=N\c3cccc([O-])c3)N(C)C2=O)c1 ZINC000016904550 182063606 /nfs/dbraw/zinc/06/36/06/182063606.db2.gz LWEOZVOJRQUZNQ-OHBWFZAWSA-N -1 3 324.405 3.934 10 30 DHEEHM Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3)S2)c([O-])c1 ZINC000016904601 182063868 /nfs/dbraw/zinc/06/38/68/182063868.db2.gz YOQWAXHKTGOQEC-GDNBJRDFSA-N -1 3 310.378 3.592 10 30 DHEEHM C/C(=N\[O-])c1ccc(NC(=O)c2cc(Cl)ccc2F)cc1 ZINC000019233019 182110400 /nfs/dbraw/zinc/11/04/00/182110400.db2.gz XAHURUKILRHYLB-DJKKODMXSA-N -1 3 306.724 3.930 10 30 DHEEHM Cc1ccc(/C=C2\S/C(=N\c3cccc([O-])c3)N(C)C2=O)cc1 ZINC000016904552 182063490 /nfs/dbraw/zinc/06/34/90/182063490.db2.gz FDPDKDQQHGAFGS-OHBWFZAWSA-N -1 3 324.405 3.934 10 30 DHEEHM CC(C)(C)n1cc(C#N)c2cc(N)c(-c3ccccc3[O-])nc21 ZINC000584662185 337378423 /nfs/dbraw/zinc/37/84/23/337378423.db2.gz QUTWDKMHBBZWSH-UHFFFAOYSA-N -1 3 306.369 3.618 10 30 DHEEHM C[C@H](C(=O)CCCCCc1ccc2ccccc2c1)C(=O)N[O-] ZINC000584652262 337381072 /nfs/dbraw/zinc/38/10/72/337381072.db2.gz KWASUIHIHNIACI-CQSZACIVSA-N -1 3 313.397 3.653 10 30 DHEEHM CC[C@H](N[C@H]1CCC[C@@H]1C#N)c1cc(Br)ccc1[O-] ZINC000061891404 184192943 /nfs/dbraw/zinc/19/29/43/184192943.db2.gz CKRRCBPNWLDCHX-SWHYSGLUSA-N -1 3 323.234 3.888 10 30 DHEEHM S=c1[n-]c(NN=C(Cc2ccccc2)Cc2ccccc2)n[nH]1 ZINC000020826836 526388506 /nfs/dbraw/zinc/38/85/06/526388506.db2.gz NOLZOLMUHCQGKU-UHFFFAOYSA-N -1 3 323.425 3.721 10 30 DHEEHM C[C@@H](C(=O)CCCCCc1ccc2ccccc2c1)C(=O)N[O-] ZINC000584652259 337381155 /nfs/dbraw/zinc/38/11/55/337381155.db2.gz KWASUIHIHNIACI-AWEZNQCLSA-N -1 3 313.397 3.653 10 30 DHEEHM N#Cc1cc(F)ccc1NCc1ccc([O-])c(Br)c1 ZINC000135201276 341233254 /nfs/dbraw/zinc/23/32/54/341233254.db2.gz HVGFRHDGWDZKOF-UHFFFAOYSA-N -1 3 321.149 3.778 10 30 DHEEHM C=CCc1cc(C=O)c(O)c(-c2cc(C=O)c([O-])c(CC=C)c2)c1 ZINC000043079147 183335213 /nfs/dbraw/zinc/33/52/13/183335213.db2.gz KAPUKVNKQYDBHH-UHFFFAOYSA-N -1 3 322.360 3.847 10 30 DHEEHM [O-]c1ccccc1/C=N/N1CCC2(C1)C1CC3CC(C1)CC2C3 ZINC000584650439 337380783 /nfs/dbraw/zinc/38/07/83/337380783.db2.gz JXGGWHGIIGHXEE-CIAFOILYSA-N -1 3 310.441 3.874 10 30 DHEEHM CCCOc1ccc(C=NNc2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000004923617 181173475 /nfs/dbraw/zinc/17/34/75/181173475.db2.gz FCHNELCENSWOQH-GZTJUZNOSA-N -1 3 315.329 3.535 10 30 DHEEHM Cc1ccc(C#N)cc1NCc1ccc([O-])c(Br)c1 ZINC000062702823 184248242 /nfs/dbraw/zinc/24/82/42/184248242.db2.gz UZAPRGFJKUSIHE-UHFFFAOYSA-N -1 3 317.186 3.947 10 30 DHEEHM CCCCCCCC[C@H](C)OC(=S)c1cc(=O)[n-]c(=O)[nH]1 ZINC000584636763 337379371 /nfs/dbraw/zinc/37/93/71/337379371.db2.gz BMUWICPWPZYNPY-NSHDSACASA-N -1 3 312.435 3.719 10 30 DHEEHM N/C(=N/[O-])c1ccccc1Sc1cccc(Br)c1 ZINC000055307822 183978254 /nfs/dbraw/zinc/97/82/54/183978254.db2.gz WVQFTQJOMWNUIW-UHFFFAOYSA-N -1 3 323.215 3.695 10 30 DHEEHM CC[C@@H](N[C@H]1CCC[C@@H]1C#N)c1cc(Br)ccc1[O-] ZINC000061891405 184193076 /nfs/dbraw/zinc/19/30/76/184193076.db2.gz CKRRCBPNWLDCHX-HONMWMINSA-N -1 3 323.234 3.888 10 30 DHEEHM Cc1ccc(CSc2nnc([N-][NH+]=Cc3ccccc3)[n-]2)cc1 ZINC000006275219 181325158 /nfs/dbraw/zinc/32/51/58/181325158.db2.gz PYADIJRRFXJEIP-WOJGMQOQSA-N -1 3 323.425 3.851 10 30 DHEEHM N#Cc1ccc(NCc2ccc([O-])c(Br)c2)cc1 ZINC000062701126 184247548 /nfs/dbraw/zinc/24/75/48/184247548.db2.gz TXCZZGABYWPLNF-UHFFFAOYSA-N -1 3 303.159 3.638 10 30 DHEEHM FC(F)Oc1ccccc1C=N[N-]c1nc2ccccc2o1 ZINC000004966011 181180814 /nfs/dbraw/zinc/18/08/14/181180814.db2.gz OSDGXTXDLILUHV-GIJQJNRQSA-N -1 3 303.268 3.875 10 30 DHEEHM N#Cc1ccc([N-]S(=O)(=O)CC23CCC(CC2)C3)c(Cl)c1 ZINC000329752018 336078341 /nfs/dbraw/zinc/07/83/41/336078341.db2.gz WBDWWLGYPNYDDA-UHFFFAOYSA-N -1 3 324.833 3.534 10 30 DHEEHM CCN1C(=O)/C(=C/c2ccco2)S/C1=N\c1cccc([O-])c1 ZINC000016904338 182064040 /nfs/dbraw/zinc/06/40/40/182064040.db2.gz CIJTUGUVPOTXRK-IAENUNMASA-N -1 3 314.366 3.609 10 30 DHEEHM C/C(=N\[O-])c1cccc(NC(=O)Cc2ccccc2Cl)c1 ZINC000020012269 182177602 /nfs/dbraw/zinc/17/76/02/182177602.db2.gz HBYLOHXNGAKYOZ-YBFXNURJSA-N -1 3 302.761 3.719 10 30 DHEEHM N/C(=N\[O-])c1cccc(COc2cc(Cl)ccc2Cl)c1 ZINC000019980649 182172986 /nfs/dbraw/zinc/17/29/86/182172986.db2.gz SPMXXSZECATGCW-UHFFFAOYSA-N -1 3 311.168 3.667 10 30 DHEEHM N/C(=N\[O-])c1ccccc1OCc1ccc(Cl)cc1Cl ZINC000020020023 182179252 /nfs/dbraw/zinc/17/92/52/182179252.db2.gz QIWQFXBRBMFFRO-UHFFFAOYSA-N -1 3 311.168 3.667 10 30 DHEEHM [O-]c1ccc(Br)cc1C=NNc1ccc(F)cc1 ZINC000059147715 184135382 /nfs/dbraw/zinc/13/53/82/184135382.db2.gz DVAMGTHFJPWLLS-LZYBPNLTSA-N -1 3 309.138 3.740 10 30 DHEEHM [O-]/N=C/c1ccc(OCc2cccc(Br)c2)cc1 ZINC000253575675 333776428 /nfs/dbraw/zinc/77/64/28/333776428.db2.gz UWZTXEZQTQVRCI-CXUHLZMHSA-N -1 3 306.159 3.836 10 30 DHEEHM [O-]c1ccc(C(=S)N/N=C/c2cccc3ccccc23)cc1 ZINC000584594904 337373943 /nfs/dbraw/zinc/37/39/43/337373943.db2.gz CEPIXRFSEHVJST-XDHOZWIPSA-N -1 3 306.390 3.845 10 30 DHEEHM CCCCOc1c(Br)cc(C=N[O-])cc1OCC ZINC000249886718 563609967 /nfs/dbraw/zinc/60/99/67/563609967.db2.gz QJNADSGVMFOGFF-UHFFFAOYSA-N -1 3 316.195 3.835 10 30 DHEEHM CCOc1cc(/C=N/[O-])cc(Cl)c1OCc1cccnc1 ZINC000253578056 257233296 /nfs/dbraw/zinc/23/32/96/257233296.db2.gz XVIIHCPIYLRCAR-GIJQJNRQSA-N -1 3 306.749 3.521 10 30 DHEEHM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4c(F)c([O-])ccc4[C@H]3CC[C@@]21C ZINC000584617853 337373148 /nfs/dbraw/zinc/37/31/48/337373148.db2.gz VPFUTTAXDHWDIN-QRYOMUJSSA-N -1 3 314.400 3.752 10 30 DHEEHM Cc1ccc(C)c(/N=C/c2cc(Br)ccc2[O-])n1 ZINC000000041302 563865115 /nfs/dbraw/zinc/86/51/15/563865115.db2.gz UMCMLFYIXYECAO-LZYBPNLTSA-N -1 3 305.175 3.917 10 30 DHEEHM Cc1cccc(/C=C2\S/C(=N\c3ccc(C)cc3[O-])NC2=O)c1 ZINC000016904604 182064022 /nfs/dbraw/zinc/06/40/22/182064022.db2.gz SPESYMAOESQZNH-YBEGLDIGSA-N -1 3 324.405 3.901 10 30 DHEEHM N/C(=N\[O-])c1ccccc1COc1cc(Cl)ccc1Cl ZINC000019989603 182174572 /nfs/dbraw/zinc/17/45/72/182174572.db2.gz ZVVCCEGLVZELEG-UHFFFAOYSA-N -1 3 311.168 3.667 10 30 DHEEHM CC(=O)O/N=C(/c1ccc(Cl)cc1)c1cccc(C)c1[O-] ZINC000584605388 337371564 /nfs/dbraw/zinc/37/15/64/337371564.db2.gz VXKWIGGYTREPQR-SDXDJHTJSA-N -1 3 303.745 3.670 10 30 DHEEHM S=c1[n-]c(NN=Cc2cccc(Oc3ccccc3)c2)n[nH]1 ZINC000006340009 526389035 /nfs/dbraw/zinc/38/90/35/526389035.db2.gz FYWRNRPXVQFYJE-MHWRWJLKSA-N -1 3 311.370 3.706 10 30 DHEEHM [O-]c1c(O)ccc(/C=N/N(c2ccccc2)c2ccccc2)c1O ZINC000004962512 181180048 /nfs/dbraw/zinc/18/00/48/181180048.db2.gz CIYWXCIJGGZEPL-DEDYPNTBSA-N -1 3 320.348 3.976 10 30 DHEEHM C/C(=N\[O-])c1ccc(NC(=O)c2cc3c(s2)CCC3)cc1 ZINC000019809033 182152943 /nfs/dbraw/zinc/15/29/43/182152943.db2.gz XHESIWXPSSEFOD-VCHYOVAHSA-N -1 3 300.383 3.687 10 30 DHEEHM CC[C@@H](N[C@@H]1CCC[C@@H]1C#N)c1cc(Br)ccc1[O-] ZINC000061891403 184193247 /nfs/dbraw/zinc/19/32/47/184193247.db2.gz CKRRCBPNWLDCHX-LERXQTSPSA-N -1 3 323.234 3.888 10 30 DHEEHM COc1ccc2c(c1)O/C(=C\c1ccc([O-])cc1Cl)C2=O ZINC000584662081 337378429 /nfs/dbraw/zinc/37/84/29/337378429.db2.gz OKQZLEHLKRVZMS-UUASQNMZSA-N -1 3 302.713 3.670 10 30 DHEEHM CCCCCCCC[C@@H](C)OC(=S)c1cc(=O)[n-]c(=O)[nH]1 ZINC000584636762 337379428 /nfs/dbraw/zinc/37/94/28/337379428.db2.gz BMUWICPWPZYNPY-LLVKDONJSA-N -1 3 312.435 3.719 10 30 DHEEHM Cc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3[O-])NC2=O)cc1 ZINC000016904606 182063557 /nfs/dbraw/zinc/06/35/57/182063557.db2.gz HNUUKSCINHNCSE-YBEGLDIGSA-N -1 3 324.405 3.901 10 30 DHEEHM Cc1ccc(/N=C2\S/C(=C\c3ccco3)C(=O)N2C)c([O-])c1 ZINC000016904406 182063814 /nfs/dbraw/zinc/06/38/14/182063814.db2.gz AGEZNFDNQSRUJG-PFHWNKLJSA-N -1 3 314.366 3.527 10 30 DHEEHM Cc1cc(Sc2n[n-]c(-c3cccs3)n2)c(C#N)c(C)n1 ZINC000301787119 336329853 /nfs/dbraw/zinc/32/98/53/336329853.db2.gz PHXHEDWPSWBAHS-UHFFFAOYSA-N -1 3 313.411 3.568 10 30 DHEEHM N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)[n-]c1=S ZINC000016248972 182038379 /nfs/dbraw/zinc/03/83/79/182038379.db2.gz JPAYINDTRBANEO-UHFFFAOYSA-N -1 3 314.313 3.553 10 30 DHEEHM CC[C@H](N[C@@H]1CCC[C@@H]1C#N)c1cc(Br)ccc1[O-] ZINC000061891402 184192932 /nfs/dbraw/zinc/19/29/32/184192932.db2.gz CKRRCBPNWLDCHX-DDTOSNHZSA-N -1 3 323.234 3.888 10 30 DHEEHM N#Cc1cccc(NCc2ccc([O-])c(Br)c2)c1 ZINC000062701090 184247445 /nfs/dbraw/zinc/24/74/45/184247445.db2.gz FOIQWCPUQCDENB-UHFFFAOYSA-N -1 3 303.159 3.638 10 30 DHEEHM Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccs3)S2)c([O-])c1 ZINC000016904645 182064020 /nfs/dbraw/zinc/06/40/20/182064020.db2.gz GWDIJFYYALMPCB-JYRVWZFOSA-N -1 3 316.407 3.654 10 30 DHEEHM CN(/N=C/c1cc(Br)ccc1[O-])c1ccccc1 ZINC000023100130 182346632 /nfs/dbraw/zinc/34/66/32/182346632.db2.gz KTBBMDPGOXUFFC-MHWRWJLKSA-N -1 3 305.175 3.625 10 30 DHEEHM Cc1cc(-c2cc(-c3ccc([O-])cc3)c(C#N)c(N)n2)c(C)o1 ZINC000067871765 563928455 /nfs/dbraw/zinc/92/84/55/563928455.db2.gz MSPGUKDFCZIFPT-UHFFFAOYSA-N -1 3 305.337 3.785 10 30 DHEEHM CN1C(=O)/C(=C/c2cccs2)S/C1=N\c1cccc([O-])c1 ZINC000016904595 182063746 /nfs/dbraw/zinc/06/37/46/182063746.db2.gz UNFPHGLCKFYBMR-JWFVMAOISA-N -1 3 316.407 3.688 10 30 DHEEHM N#Cc1cc([O-])cc(-c2ccc(C(=O)N3CCCCC3)cc2)c1 ZINC000065341710 184325506 /nfs/dbraw/zinc/32/55/06/184325506.db2.gz AXTSWRPAUJLPBF-UHFFFAOYSA-N -1 3 306.365 3.557 10 30 DHEEHM CCc1ccc([O-])c(/C(=N/OC(C)=O)c2ccc(Cl)cc2)c1 ZINC000584605404 337371506 /nfs/dbraw/zinc/37/15/06/337371506.db2.gz ZCJYFMUVUKGDJQ-HTXNQAPBSA-N -1 3 317.772 3.924 10 30 DHEEHM C/C(=N\[O-])c1cccc(NC(=O)c2cc3c(s2)CCC3)c1 ZINC000019809068 182153003 /nfs/dbraw/zinc/15/30/03/182153003.db2.gz CFZAUNPLIGJRAG-VCHYOVAHSA-N -1 3 300.383 3.687 10 30 DHEEHM CC(=O)C=C([O-])c1ccc(Br)c(OCC2CC2)c1 ZINC000584624552 337375268 /nfs/dbraw/zinc/37/52/68/337375268.db2.gz UXJUHQPJRVTSLV-TWGQIWQCSA-N -1 3 311.175 3.882 10 30 DHEEHM CC([O-])=CC(=O)c1ccc(Br)c(OCC2CC2)c1 ZINC000584624552 337375269 /nfs/dbraw/zinc/37/52/69/337375269.db2.gz UXJUHQPJRVTSLV-TWGQIWQCSA-N -1 3 311.175 3.882 10 30 DHEEHM Cc1ccc(/N=C2\S/C(=C\c3ccccc3)C(=O)N2C)c([O-])c1 ZINC000016904379 182063625 /nfs/dbraw/zinc/06/36/25/182063625.db2.gz NRYFIFCTPGLYFR-UGZHYMOWSA-N -1 3 324.405 3.934 10 30 DHEEHM Cc1ccccc1/C=C1\S/C(=N\c2cccc([O-])c2)N(C)C1=O ZINC000016904549 182063905 /nfs/dbraw/zinc/06/39/05/182063905.db2.gz XLCAPGZGFHOXGZ-OHBWFZAWSA-N -1 3 324.405 3.934 10 30 DHEEHM [O-]/N=C/c1cccc(OCc2cccc(Br)c2)c1 ZINC000253569474 333776285 /nfs/dbraw/zinc/77/62/85/333776285.db2.gz MJCMKVAPFGLNHC-CXUHLZMHSA-N -1 3 306.159 3.836 10 30 DHEEHM Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3C)S2)c([O-])c1 ZINC000016904603 182063498 /nfs/dbraw/zinc/06/34/98/182063498.db2.gz PVTVKBVERGPBMP-YBEGLDIGSA-N -1 3 324.405 3.901 10 30 DHEEHM CN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1cccc([O-])c1 ZINC000016904547 182063890 /nfs/dbraw/zinc/06/38/90/182063890.db2.gz FAONZNWGYXATPG-YBKXKOAPSA-N -1 3 310.378 3.626 10 30 DHEEHM Cc1ccc(Oc2ccccc2/C(N)=N/[O-])c(Br)c1 ZINC000020077896 182184941 /nfs/dbraw/zinc/18/49/41/182184941.db2.gz IHIDGVWMYMHIOK-UHFFFAOYSA-N -1 3 321.174 3.644 10 30 DHEEHM N#Cc1nc(Sc2nnc(-c3cccs3)[n-]2)ccc1Cl ZINC000301532409 336312979 /nfs/dbraw/zinc/31/29/79/336312979.db2.gz PUVJPDLOZDQEQQ-UHFFFAOYSA-N -1 3 319.802 3.604 10 30 DHEEHM N#Cc1nc(Sc2nc(-c3cccs3)n[n-]2)ccc1Cl ZINC000301532409 336312980 /nfs/dbraw/zinc/31/29/80/336312980.db2.gz PUVJPDLOZDQEQQ-UHFFFAOYSA-N -1 3 319.802 3.604 10 30 DHEEHM N#Cc1nc(Sc2n[n-]c(-c3cccs3)n2)ccc1Cl ZINC000301532409 336312981 /nfs/dbraw/zinc/31/29/81/336312981.db2.gz PUVJPDLOZDQEQQ-UHFFFAOYSA-N -1 3 319.802 3.604 10 30 DHEEHM Cc1ccc(/C=C2\S/C(=N\c3cccc([O-])c3)N(C)C2=O)o1 ZINC000016904593 182063963 /nfs/dbraw/zinc/06/39/63/182063963.db2.gz NJNJGEMABPVZOM-PFHWNKLJSA-N -1 3 314.366 3.527 10 30 DHEEHM Cc1ccc(NN=Cc2cc(Br)ccc2[O-])cc1 ZINC000059158247 184135537 /nfs/dbraw/zinc/13/55/37/184135537.db2.gz YSVYJPHBDRHWQA-CXUHLZMHSA-N -1 3 305.175 3.909 10 30 DHEEHM C=CCN(Cc1ccc(C)s1)Cc1c([O-])cccc1OC ZINC000067561356 518778817 /nfs/dbraw/zinc/77/88/17/518778817.db2.gz GQDJZGXIYMZFRN-UHFFFAOYSA-N -1 3 303.427 3.959 10 30 DHEEHM