smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1Cl ZINC000223010072 568591130 /nfs/dbraw/zinc/59/11/30/568591130.db2.gz YVNRNJFAMQPOGU-UHFFFAOYSA-N -1 1 350.827 3.606 40 30 FHEBMM COC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)ccc1Cl ZINC000408742650 570688203 /nfs/dbraw/zinc/68/82/03/570688203.db2.gz XLXOSXUXHFFVRZ-BTZNOAQDSA-N -1 1 369.808 3.868 40 30 FHEBMM COC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)ccc1Cl ZINC000408742651 263495487 /nfs/dbraw/zinc/49/54/87/263495487.db2.gz XLXOSXUXHFFVRZ-XYHOIZSOSA-N -1 1 369.808 3.868 40 30 FHEBMM COc1cc(/C=N/[O-])c(Br)cc1OCc1ccccc1C#N ZINC000033738008 571310675 /nfs/dbraw/zinc/31/06/75/571310675.db2.gz CGXPBVKXWRQSDS-DJKKODMXSA-N -1 1 361.195 3.716 40 30 FHEBMM Cc1nc(NN=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])sc1C ZINC000006200931 204240604 /nfs/dbraw/zinc/24/06/04/204240604.db2.gz NOZZCBRPXZKSMW-LHHJGKSTSA-N -1 1 371.216 3.582 40 30 FHEBMM C=CCOc1c(Cl)cc(CNn2c(CCC)n[n-]c2=S)cc1OC ZINC000007602243 570791265 /nfs/dbraw/zinc/79/12/65/570791265.db2.gz HYNKBSIDVINECT-UHFFFAOYSA-N -1 1 368.890 3.864 40 30 FHEBMM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(C)cc(Cl)c2[O-])cc1 ZINC000006275712 204243964 /nfs/dbraw/zinc/24/39/64/204243964.db2.gz BBPAWXOTLVIEKP-DJKKODMXSA-N -1 1 361.854 3.938 40 30 FHEBMM COc1cccc(/N=C/c2ccc([O-])c(I)c2)c1 ZINC000408904936 570696443 /nfs/dbraw/zinc/69/64/43/570696443.db2.gz QSQMWLBEHJQYSC-CXUHLZMHSA-N -1 1 353.159 3.756 40 30 FHEBMM O=c1[nH]c2c(cc(Cl)cc2[N+](=O)[O-])nc1C=C([O-])c1ccc(F)cc1 ZINC000013212150 570775028 /nfs/dbraw/zinc/77/50/28/570775028.db2.gz NVAITYQBMOOQEG-KPKJPENVSA-N -1 1 361.716 3.518 40 30 FHEBMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccccc1 ZINC000020314987 570914501 /nfs/dbraw/zinc/91/45/01/570914501.db2.gz HDRRZOQWSGVGRD-KRWDZBQOSA-N -1 1 362.410 3.926 40 30 FHEBMM [O-]/N=C\c1ccc2oc(-c3cccc(I)c3)nc2c1 ZINC000216838201 571148824 /nfs/dbraw/zinc/14/88/24/571148824.db2.gz SFTARKIACVZTGU-PXNMLYILSA-N -1 1 364.142 3.908 40 30 FHEBMM COc1c([O-])c2c(O)cc(C)c3c2c(c1O)C(=O)C1=C3O[C@H](C)C1(C)C ZINC000014961504 560227990 /nfs/dbraw/zinc/22/79/90/560227990.db2.gz JLAHJKGDLZKPQY-MRVPVSSYSA-N -1 1 356.374 3.626 40 30 biogenic,in-vitro FHEBMM C[C@@H](NCc1ccc(C#N)cc1)c1onc(-c2ccc(F)cc2)c1C(=O)[O-] ZINC000096297098 560060085 /nfs/dbraw/zinc/06/00/85/560060085.db2.gz LSJLUEUGNBXFNE-GFCCVEGCSA-N -1 1 365.364 3.901 40 30 biogenic,in-vitro FHEBMM CCOc1cc(C=NN=c2[nH]c3ccccc3n2CC)cc([N+](=O)[O-])c1[O-] ZINC000408692231 570649235 /nfs/dbraw/zinc/64/92/35/570649235.db2.gz HVGTUJHKDRRPCU-YBFXNURJSA-N -1 1 369.381 3.515 40 30 FHEBMM COc1ccc2cc(S(=O)(=O)[N-]c3ccc(CC#N)cc3)ccc2c1 ZINC000225253156 525636201 /nfs/dbraw/zinc/63/62/01/525636201.db2.gz BLTGNSBANFOHGF-UHFFFAOYSA-N -1 1 352.415 3.715 40 30 FHEBMM O=[N+]([O-])c1ccc(NN=Cc2cc(Cl)cc(Br)c2[O-])nc1 ZINC000408749433 570689671 /nfs/dbraw/zinc/68/96/71/570689671.db2.gz GTSGKAIMDVNQHU-BNCCVWRVSA-N -1 1 371.578 3.557 40 30 FHEBMM CCCCCCCCCCCCCC(=O)c1c([O-])n(C)c(=O)[nH]c1=O ZINC000100930140 519989105 /nfs/dbraw/zinc/98/91/05/519989105.db2.gz DEBIIRPCPNLGGG-UHFFFAOYSA-N -1 1 352.475 3.663 40 30 FHEBMM Cn1c([N-]N=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)[nH+]c2ccccc21 ZINC000408669150 570627800 /nfs/dbraw/zinc/62/78/00/570627800.db2.gz WXBKHBYSSHKCRK-CIAFOILYSA-N -1 1 360.373 3.978 40 30 FHEBMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1cccc3ccccc31)CC(=O)N2 ZINC000004944295 570673421 /nfs/dbraw/zinc/67/34/21/570673421.db2.gz BFNXXXQJCLMCED-HNNXBMFYSA-N -1 1 363.442 3.675 40 30 FHEBMM C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1[O-] ZINC000408813856 570688607 /nfs/dbraw/zinc/68/86/07/570688607.db2.gz FRZLVEGREZDIAJ-XFFZJAGNSA-N -1 1 354.225 3.549 40 30 FHEBMM O=c1[nH]c2c(cc(Cl)cc2[N+](=O)[O-])nc1C=C([O-])c1ccc(F)cc1 ZINC000104238040 209259337 /nfs/dbraw/zinc/25/93/37/209259337.db2.gz NVAITYQBMOOQEG-GHXNOFRVSA-N -1 1 361.716 3.518 40 30 FHEBMM COc1ccccc1/N=C/c1ccc([O-])c(I)c1 ZINC000408904573 570696458 /nfs/dbraw/zinc/69/64/58/570696458.db2.gz LPEWRRUKCYEHFG-CXUHLZMHSA-N -1 1 353.159 3.756 40 30 FHEBMM O=C([O-])COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1Cl ZINC000408939131 570701700 /nfs/dbraw/zinc/70/17/00/570701700.db2.gz IAJGZMIPTWTWMH-MPUCSWFWSA-N -1 1 373.718 3.663 40 30 FHEBMM O=C(N([O-])c1ccccc1Cl)C(O)(c1ccccc1)c1ccccc1 ZINC000001648069 571235502 /nfs/dbraw/zinc/23/55/02/571235502.db2.gz BXRDPFUDDFOFSK-UHFFFAOYSA-N -1 1 353.805 3.998 40 30 FHEBMM O=S(=O)(N=C([O-])Nc1ccc(Cl)cc1)c1ccc2c(c1)CCC2 ZINC000000538395 570438117 /nfs/dbraw/zinc/43/81/17/570438117.db2.gz JQJSFAJISYZPER-UHFFFAOYSA-N -1 1 350.827 3.544 40 30 in-man FHEBMM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCC2)Nc1ccc(Cl)cc1 ZINC000000538395 570438115 /nfs/dbraw/zinc/43/81/15/570438115.db2.gz JQJSFAJISYZPER-UHFFFAOYSA-N -1 1 350.827 3.544 40 30 in-man FHEBMM Cn1cc(S(=O)(=O)N=C([O-])Nc2ccc(Cl)cc2)c2ccccc21 ZINC000001642407 570503635 /nfs/dbraw/zinc/50/36/35/570503635.db2.gz QRSQPLAOVPDPAZ-UHFFFAOYSA-N -1 1 363.826 3.547 40 30 FHEBMM COc1c([O-])ccc(/C=N/c2sc3c(c2C#N)CCCC3)c1[N+](=O)[O-] ZINC000103540373 570770994 /nfs/dbraw/zinc/77/09/94/570770994.db2.gz WYDLFPPEYSIHCC-DJKKODMXSA-N -1 1 357.391 3.872 40 30 FHEBMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc3ccccc31)CC(=O)N2 ZINC000004944294 570673551 /nfs/dbraw/zinc/67/35/51/570673551.db2.gz BFNXXXQJCLMCED-OAHLLOKOSA-N -1 1 363.442 3.675 40 30 FHEBMM COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc([O-])c(Cl)c3)S2)cc1 ZINC000059292769 209863888 /nfs/dbraw/zinc/86/38/88/209863888.db2.gz ZPSDSCBCZRZXRE-DHDCSXOGSA-N -1 1 360.822 3.946 40 30 FHEBMM COc1c([O-])c2c(O)cc(C)c3c2c(c1O)C(=O)C1=C3O[C@@H](C)C1(C)C ZINC000014961500 560227976 /nfs/dbraw/zinc/22/79/76/560227976.db2.gz JLAHJKGDLZKPQY-QMMMGPOBSA-N -1 1 356.374 3.626 40 30 biogenic,in-vitro FHEBMM O=[N+]([O-])c1ccc(/N=C\c2ccc([O-])c(I)c2)cc1 ZINC000408904446 570696554 /nfs/dbraw/zinc/69/65/54/570696554.db2.gz JOIPUGNRAPQARP-NVNXTCNLSA-N -1 1 368.130 3.656 40 30 FHEBMM O=C(C=C([O-])C=Cc1ccco1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100316273 222241757 /nfs/dbraw/zinc/24/17/57/222241757.db2.gz QITXVNIIEYAKKH-ONEGZZNKSA-N -1 1 364.188 3.992 40 30 FHEBMM COc1cc(/C=N/[O-])c(Br)cc1OCc1ccc(F)cc1 ZINC000006735521 568250105 /nfs/dbraw/zinc/25/01/05/568250105.db2.gz UZUBJXXESHVAHH-QGMBQPNBSA-N -1 1 354.175 3.984 40 30 FHEBMM N#Cc1ccc(Cn2cc(C=C3SC(=O)[N-]C3=O)c3ccccc32)cc1 ZINC000150309905 571307296 /nfs/dbraw/zinc/30/72/96/571307296.db2.gz AHBRLGAFMUOESP-NVMNQCDNSA-N -1 1 359.410 3.885 40 30 FHEBMM C=CCOc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1OCC ZINC000409340319 263549212 /nfs/dbraw/zinc/54/92/12/263549212.db2.gz UZMNYEVIBQDBTR-WQLSENKSSA-N -1 1 355.868 3.792 40 30 FHEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)c1 ZINC000024614020 519058803 /nfs/dbraw/zinc/05/88/03/519058803.db2.gz IYXLCHWNIUPISF-UHFFFAOYSA-N -1 1 353.827 3.714 40 30 FHEBMM Cc1cc(N(CCC#N)CCC#N)ccc1C=C1SC(=S)[N-]C1=O ZINC000005930725 525031928 /nfs/dbraw/zinc/03/19/28/525031928.db2.gz JPKDJFBEERCSRW-RVDMUPIBSA-N -1 1 356.476 3.529 40 30 FHEBMM COc1ccc(S(=O)(=O)[N-]c2ccc(C3(C#N)CC3)cc2)cc1Cl ZINC000222980267 568585139 /nfs/dbraw/zinc/58/51/39/568585139.db2.gz LMBDIGQZWSEKIR-UHFFFAOYSA-N -1 1 362.838 3.705 40 30 FHEBMM COc1c(F)c(F)c(C(=O)[N-]c2sc3c(c2C#N)CCC3)c(F)c1F ZINC000408628793 571319400 /nfs/dbraw/zinc/31/94/00/571319400.db2.gz ALDQKKPWRKJAIN-UHFFFAOYSA-N -1 1 370.327 3.926 40 30 FHEBMM O=[N+]([O-])c1cc(/C=N/c2cc(Cl)ccc2[O-])ccc1N1CCOCC1 ZINC000005331281 132828121 /nfs/dbraw/zinc/82/81/21/132828121.db2.gz AGTJCNVOFGJKHR-YBFXNURJSA-N -1 1 361.785 3.541 40 30 FHEBMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccccc1 ZINC000020314982 570914464 /nfs/dbraw/zinc/91/44/64/570914464.db2.gz HDRRZOQWSGVGRD-QGZVFWFLSA-N -1 1 362.410 3.926 40 30 FHEBMM O=C([O-])c1ccccc1/C=N/N1CCN(Cc2cccc3ccccc32)CC1 ZINC000000863841 219333555 /nfs/dbraw/zinc/33/35/55/219333555.db2.gz IBELJAOVPGEQFY-LFVJCYFKSA-N -1 1 373.456 3.690 40 30 FHEBMM [O-]C(/C=C/CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000104206578 222352858 /nfs/dbraw/zinc/35/28/58/222352858.db2.gz VAKDPITXIDWRMQ-OWOJBTEDSA-N -1 1 374.121 3.644 40 30 FHEBMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc3ccccc3c1)CC(=O)N2 ZINC000004944287 570673454 /nfs/dbraw/zinc/67/34/54/570673454.db2.gz WGBLJFYZLMGXJZ-HNNXBMFYSA-N -1 1 363.442 3.675 40 30 FHEBMM O=[N+]([O-])c1ccc(NN=Cc2c([O-])ccc3cc([N+](=O)[O-])ccc32)cc1 ZINC000016427924 211161218 /nfs/dbraw/zinc/16/12/18/211161218.db2.gz KOBBWTSRUKXRQN-ZDLGFXPLSA-N -1 1 352.306 3.808 40 30 FHEBMM C=CCN1C(=O)C(=Cc2ccc(-c3cccc(F)c3)o2)C(=O)[N-]C1=S ZINC000096476869 222121677 /nfs/dbraw/zinc/12/16/77/222121677.db2.gz JXXOEOQIVOLDMS-UVTDQMKNSA-N -1 1 356.378 3.739 40 30 FHEBMM CC(C)c1nc(C#N)c(NN=Cc2coc3ccc(Cl)cc3c2=O)o1 ZINC000034988217 571075410 /nfs/dbraw/zinc/07/54/10/571075410.db2.gz SSURSAARZQDJMH-SCDVKCJHSA-N -1 1 356.769 3.875 40 30 FHEBMM CC(=O)c1ccc(N=Cc2ccc([O-])c(I)c2)cc1 ZINC000408965246 570704682 /nfs/dbraw/zinc/70/46/82/570704682.db2.gz UZHJOFRLPYCSJX-RQZCQDPDSA-N -1 1 365.170 3.950 40 30 FHEBMM CC([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100222685 222239856 /nfs/dbraw/zinc/23/98/56/222239856.db2.gz YKIGIKLABXBCDX-UHFFFAOYSA-N -1 1 354.115 3.638 40 30 FHEBMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc3ccccc3c1)CC(=O)N2 ZINC000004944286 570673585 /nfs/dbraw/zinc/67/35/85/570673585.db2.gz WGBLJFYZLMGXJZ-OAHLLOKOSA-N -1 1 363.442 3.675 40 30 FHEBMM O=C([O-])COc1ccc(CN=Nc2ccc3ccccc3n2)cc1Cl ZINC000059679493 571092106 /nfs/dbraw/zinc/09/21/06/571092106.db2.gz ABPNAIBRGKPWNZ-KEBDBYFISA-N -1 1 355.781 3.798 40 30 FHEBMM COCc1cc(C)nc(NN=Cc2cc(Cl)cc(Cl)c2[O-])c1C#N ZINC000016267759 522916026 /nfs/dbraw/zinc/91/60/26/522916026.db2.gz ZREPKBHVHHWNSG-IFRROFPPSA-N -1 1 365.220 3.867 40 30 FHEBMM COCc1cc(C)nc(NN=Cc2cc(Cl)cc(Cl)c2[O-])c1C#N ZINC000005739643 522918178 /nfs/dbraw/zinc/91/81/78/522918178.db2.gz ZREPKBHVHHWNSG-SCDVKCJHSA-N -1 1 365.220 3.867 40 30 FHEBMM Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=N/[O-])cc2Cl)cc1 ZINC000409045099 570715823 /nfs/dbraw/zinc/71/58/23/570715823.db2.gz FAZRSVAFHWEEEL-CAOOACKPSA-N -1 1 360.218 3.878 40 30 FHEBMM C=CCOc1ccc(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)cc1 ZINC000408811219 570688639 /nfs/dbraw/zinc/68/86/39/570688639.db2.gz KWFQQCHPLOVMBQ-BOPFTXTBSA-N -1 1 354.431 3.983 40 30 FHEBMM COc1cc(/C=N/[O-])c(Br)cc1OCc1ccccc1F ZINC000409086972 570721433 /nfs/dbraw/zinc/72/14/33/570721433.db2.gz SHWAXOUCJOBQAH-QGMBQPNBSA-N -1 1 354.175 3.984 40 30 FHEBMM Brc1ccc(N=NC(N=Nc2nn[n-]n2)c2ccccc2)cc1 ZINC000005445332 570960165 /nfs/dbraw/zinc/96/01/65/570960165.db2.gz NYVZYAUIBPIKPV-BSEKWEKLSA-N -1 1 371.202 3.520 40 30 FHEBMM CCCCCCCCCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000003081987 571344590 /nfs/dbraw/zinc/34/45/90/571344590.db2.gz MLJVVSRVYWNBLJ-UHFFFAOYSA-N -1 1 374.506 3.730 40 30 FHEBMM COc1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(C#N)o3)cc2)cc1 ZINC000216779343 571141325 /nfs/dbraw/zinc/14/13/25/571141325.db2.gz PYBVBPHXNYXVHC-UHFFFAOYSA-N -1 1 354.387 3.628 40 30 FHEBMM COCc1cc(C)nc(NN=Cc2cc(Cl)cc(Cl)c2[O-])c1C#N ZINC000254369497 571291961 /nfs/dbraw/zinc/29/19/61/571291961.db2.gz ZREPKBHVHHWNSG-UHFFFAOYSA-N -1 1 365.220 3.867 40 30 FHEBMM Cc1cc(Br)c([O-])c(/C=N/c2ccc(NC(N)=S)cc2)c1 ZINC000006275706 570644911 /nfs/dbraw/zinc/64/49/11/570644911.db2.gz GNQHJRXEPCQWFG-QGMBQPNBSA-N -1 1 364.268 3.869 40 30 FHEBMM CCn1c2ccccc2nc1NN=Cc1ccc([O-])c(Br)c1 ZINC000408692470 263484345 /nfs/dbraw/zinc/48/43/45/263484345.db2.gz NCYPKZNRVUOBLY-VCHYOVAHSA-N -1 1 359.227 3.970 40 30 FHEBMM [O-]C(/C=C\CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000104206574 222352947 /nfs/dbraw/zinc/35/29/47/222352947.db2.gz VAKDPITXIDWRMQ-UPHRSURJSA-N -1 1 374.121 3.644 40 30 FHEBMM CCOc1cc(/C=N/[O-])cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408939465 570701689 /nfs/dbraw/zinc/70/16/89/570701689.db2.gz MPRSGDVWBSIQMJ-VCHYOVAHSA-N -1 1 369.826 3.623 40 30 FHEBMM