smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c([C@@H](C)NC(=O)c2cccc(C)c2)n[n-]c1=S ZINC000005981568 181303347 /nfs/dbraw/zinc/30/33/47/181303347.db2.gz ISLBNGFKHRYNNU-LLVKDONJSA-N -1 1 302.403 2.926 50 30 DFEAMM C=CCn1c(CC(=O)Nc2ccc(Cl)cc2)n[n-]c1=S ZINC000038536739 183001772 /nfs/dbraw/zinc/00/17/72/183001772.db2.gz XZGSDWWXVORRFE-UHFFFAOYSA-N -1 1 308.794 2.961 50 30 DFEAMM [O-]c1c(/C=N/n2cnnc2)cc(Br)c2ccccc12 ZINC000000295364 285379658 /nfs/dbraw/zinc/37/96/58/285379658.db2.gz JYUDQRVIQSYXFS-UBKPWBPPSA-N -1 1 317.146 2.782 50 30 DFEAMM Cc1ccc2[n-]cc(S(=O)(=O)c3ccc(C#N)cc3)c(=O)c2c1 ZINC000015828914 292301979 /nfs/dbraw/zinc/30/19/79/292301979.db2.gz NGZAUIFMCZOUQZ-UHFFFAOYSA-N -1 1 324.361 2.541 50 30 DFEAMM CCc1ccnc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000000148371 425540757 /nfs/dbraw/zinc/54/07/57/425540757.db2.gz GJTRUSPGDTVEHA-UHFFFAOYSA-N -1 1 319.386 2.667 50 30 DFEAMM CCc1ccnc(NC([O-])=NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000000148371 425540760 /nfs/dbraw/zinc/54/07/60/425540760.db2.gz GJTRUSPGDTVEHA-UHFFFAOYSA-N -1 1 319.386 2.667 50 30 DFEAMM Cc1ccccc1CN[C@H](c1ccc(C#N)cc1)[P@](=O)([O-])O ZINC000012949527 425745060 /nfs/dbraw/zinc/74/50/60/425745060.db2.gz ATJLENOAAIVEGN-INIZCTEOSA-N -1 1 316.297 2.833 50 30 DFEAMM O=C1C=C([O-])CC(=O)C1=CC=CC=Cc1c(O)cc(O)cc1O ZINC000104047059 425956932 /nfs/dbraw/zinc/95/69/32/425956932.db2.gz DVRDGJBDBGWKTN-UVRBICKNSA-N -1 1 314.293 2.766 50 30 DFEAMM CCOC(=O)C(Cl)=N[N-]c1ccc(Cl)cc1[N+](=O)[O-] ZINC000095696870 185383258 /nfs/dbraw/zinc/38/32/58/185383258.db2.gz ALNGIPRGCSMJCK-NTEUORMPSA-N -1 1 306.105 2.776 50 30 DFEAMM O=S(=O)([N-]/N=C/c1ccsc1)c1ccc(Cl)s1 ZINC000000095950 180691142 /nfs/dbraw/zinc/69/11/42/180691142.db2.gz VNSURRYREJJMCN-VZUCSPMQSA-N -1 1 306.821 2.775 50 30 DFEAMM C=CCOc1ccccc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O ZINC000004474905 181112188 /nfs/dbraw/zinc/11/21/88/181112188.db2.gz KWJXAZSDGWVNFI-DTQAZKPQSA-N -1 1 320.348 2.713 50 30 DFEAMM Cc1[n-][nH]c(=O)c1[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H](C#N)CC#N ZINC000004730215 181143843 /nfs/dbraw/zinc/14/38/43/181143843.db2.gz WPXAZVUQSAQXCY-RISCZKNCSA-N -1 1 311.301 2.517 50 30 DFEAMM CCOc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000006315809 181329275 /nfs/dbraw/zinc/32/92/75/181329275.db2.gz PFRNMVXUVAOWDE-UHFFFAOYSA-N -1 1 302.355 2.758 50 30 DFEAMM C=CCn1c(SCc2ccccc2)nc([O-])c(CC)c1=O ZINC000016513467 182047837 /nfs/dbraw/zinc/04/78/37/182047837.db2.gz LMFKYVISNHAPRS-UHFFFAOYSA-N -1 1 302.399 2.990 50 30 DFEAMM CCCCNC(=O)[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000040116207 183036767 /nfs/dbraw/zinc/03/67/67/183036767.db2.gz XBHPCJFSIXNYIH-UHFFFAOYSA-N -1 1 324.324 2.698 50 30 DFEAMM CCCCNC([O-])=NS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000040116207 183036770 /nfs/dbraw/zinc/03/67/70/183036770.db2.gz XBHPCJFSIXNYIH-UHFFFAOYSA-N -1 1 324.324 2.698 50 30 DFEAMM N#Cc1ccc([C@@H](NCc2ccccc2)[P@@](=O)([O-])O)cc1 ZINC000012997459 425744987 /nfs/dbraw/zinc/74/49/87/425744987.db2.gz JCFZIZYTCYSFRD-HNNXBMFYSA-N -1 1 302.270 2.524 50 30 DFEAMM N#CCCn1ccc(NC(=O)Nc2ccc([O-])c(Cl)c2)n1 ZINC000190964549 427215111 /nfs/dbraw/zinc/21/51/11/427215111.db2.gz XNLRHBJJKQOMJN-UHFFFAOYSA-N -1 1 305.725 2.800 50 30 DFEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OC(F)F)cc2)c(=O)o1 ZINC000003326346 181005605 /nfs/dbraw/zinc/00/56/05/181005605.db2.gz XFJTYXVVQLNYIB-GBXSZLQWSA-N -1 1 322.263 2.516 50 30 DFEAMM Cc1cc([O-])c(C(=O)C=Cc2cccc(C(F)(F)F)c2)c(=O)o1 ZINC000003543703 181032095 /nfs/dbraw/zinc/03/20/95/181032095.db2.gz KVAASMIHSKWFIU-GJBLVYBDSA-N -1 1 324.254 2.934 50 30 DFEAMM Cc1[n-][nH]c(=O)c1[C@H](c1cccc([N+](=O)[O-])c1)[C@@H](C#N)CC#N ZINC000004730216 181143850 /nfs/dbraw/zinc/14/38/50/181143850.db2.gz WPXAZVUQSAQXCY-BXUZGUMPSA-N -1 1 311.301 2.517 50 30 DFEAMM C=CCn1c([C@H](C)NC(=O)c2ccc(OC)cc2)n[n-]c1=S ZINC000004739075 181144498 /nfs/dbraw/zinc/14/44/98/181144498.db2.gz LDDGSHVIYQAITN-JTQLQIEISA-N -1 1 318.402 2.626 50 30 DFEAMM C=CCn1c([C@@H](C)NC(=O)c2ccc(OC)cc2)n[n-]c1=S ZINC000004739076 181144536 /nfs/dbraw/zinc/14/45/36/181144536.db2.gz LDDGSHVIYQAITN-SNVBAGLBSA-N -1 1 318.402 2.626 50 30 DFEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OC(C)C)cc2)c(=O)o1 ZINC000044013270 183392860 /nfs/dbraw/zinc/39/28/60/183392860.db2.gz IQCGZCHTXXVORT-RCMYXZNBSA-N -1 1 314.337 2.702 50 30 DFEAMM Cc1csc(-c2c([O-])cn(N=Cc3ccc(O)cc3)c2N)n1 ZINC000102732646 425927362 /nfs/dbraw/zinc/92/73/62/425927362.db2.gz QTSIDRVLPBHGLJ-VRTSRPBXSA-N -1 1 314.370 2.753 50 30 DFEAMM CCCc1cc(=O)[n-]c(SCCOc2ccc(C#N)cc2)n1 ZINC000009513746 425688955 /nfs/dbraw/zinc/68/89/55/425688955.db2.gz XGKXZGDEANIENF-UHFFFAOYSA-N -1 1 315.398 2.765 50 30 DFEAMM COc1cc(C(=O)Nc2n[n-]c(C(F)(F)F)n2)ccc1C ZINC000012974228 425744078 /nfs/dbraw/zinc/74/40/78/425744078.db2.gz OPPSBZBXHAMPGC-UHFFFAOYSA-N -1 1 300.240 2.777 50 30 DFEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OC(C)C)cc2)c(=O)o1 ZINC000104300774 425962930 /nfs/dbraw/zinc/96/29/30/425962930.db2.gz IQCGZCHTXXVORT-UXHZXRBQSA-N -1 1 314.337 2.702 50 30 DFEAMM Cc1csc(C(C#N)=C([O-])c2ccnc(-n3ccnc3)c2)n1 ZINC000097164002 332193514 /nfs/dbraw/zinc/19/35/14/332193514.db2.gz WKLVEXZBVIHMHS-GFCCVEGCSA-N -1 1 309.354 2.522 50 30 DFEAMM C=CCn1c(CC(=O)Nc2ccc(C)cc2C)n[n-]c1=S ZINC000004735931 181144595 /nfs/dbraw/zinc/14/45/95/181144595.db2.gz PDWUQKNMKNNJKS-UHFFFAOYSA-N -1 1 302.403 2.925 50 30 DFEAMM N#CC1([N-]C(=O)C(F)(F)c2cccc(Cl)c2)CCOCC1 ZINC000095975766 193470600 /nfs/dbraw/zinc/47/06/00/193470600.db2.gz OOXGRILSHOZKHZ-UHFFFAOYSA-N -1 1 314.719 2.621 50 30 DFEAMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000040116145 183036964 /nfs/dbraw/zinc/03/69/64/183036964.db2.gz LZWYOBWLHPTFMK-UHFFFAOYSA-N -1 1 312.435 2.878 50 30 DFEAMM CCCCNC([O-])=NS(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000040116145 183036967 /nfs/dbraw/zinc/03/69/67/183036967.db2.gz LZWYOBWLHPTFMK-UHFFFAOYSA-N -1 1 312.435 2.878 50 30 DFEAMM COc1ccc(C([O-])=C(C#N)c2nc(C)cs2)c(OC)c1 ZINC000041520065 183196729 /nfs/dbraw/zinc/19/67/29/183196729.db2.gz YIPRSCHOYRHLAA-LBPRGKRZSA-N -1 1 302.355 2.959 50 30 DFEAMM COc1ccc(Cl)cc1C=CC(=O)c1c([O-])cc(C)oc1=O ZINC000102781568 425928429 /nfs/dbraw/zinc/92/84/29/425928429.db2.gz XGQZAHUHPBXTRE-SJDLMVEWSA-N -1 1 320.728 2.577 50 30 DFEAMM C=CCc1cc(C=C2SC(=O)[N-]C2=O)cc(OC)c1OC ZINC000001012984 425574453 /nfs/dbraw/zinc/57/44/53/425574453.db2.gz MYCCKABECWQYHK-XYOKQWHBSA-N -1 1 305.355 2.756 50 30 DFEAMM C=CCn1c(Cc2csc(NC(=O)C(C)C)n2)n[n-]c1=S ZINC000012973214 425745107 /nfs/dbraw/zinc/74/51/07/425745107.db2.gz NWUMNWRUXLPIKI-UHFFFAOYSA-N -1 1 323.447 2.768 50 30 DFEAMM N#Cc1cccc([C@@H](NCc2ccc(F)cc2)[P@@](=O)([O-])O)c1 ZINC000012997476 425745216 /nfs/dbraw/zinc/74/52/16/425745216.db2.gz WYGXMJPJYAAHET-HNNXBMFYSA-N -1 1 320.260 2.663 50 30 DFEAMM COC(=O)c1ccc(NC=CC(=O)C2=C([O-])CCCC2=O)cc1 ZINC000100281644 426481918 /nfs/dbraw/zinc/48/19/18/426481918.db2.gz QAUBCCCQNLJDLD-KTKRTIGZSA-N -1 1 315.325 2.533 50 30 DFEAMM Cc1csc(C(C#N)=C([O-])c2cccc(C3OCCO3)c2)n1 ZINC000095452837 337378821 /nfs/dbraw/zinc/37/88/21/337378821.db2.gz RQRMCQJVPDBIOG-ZDUSSCGKSA-N -1 1 314.366 2.987 50 30 DFEAMM COc1cc(C=NO)c(Br)c(Br)c1[O-] ZINC000252621922 398420202 /nfs/dbraw/zinc/42/02/02/398420202.db2.gz NKDRSPBSYKDMKZ-UHFFFAOYSA-N -1 1 324.956 2.734 50 30 DFEAMM COc1cccc(/C=N/O)c1OCc1ccc(C(=O)[O-])cc1 ZINC000004739719 181145139 /nfs/dbraw/zinc/14/51/39/181145139.db2.gz ASSDOGWYUZXXPJ-RQZCQDPDSA-N -1 1 301.298 2.781 50 30 DFEAMM CSc1ccc([N-]/N=C(/C#N)S(=O)(=O)C(C)(C)C)cc1 ZINC000005229900 181218922 /nfs/dbraw/zinc/21/89/22/181218922.db2.gz RZYWHOPOHRFRMI-VBKFSLOCSA-N -1 1 311.432 2.871 50 30 DFEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OC(C)C)cc2)c(=O)o1 ZINC000044013269 183392502 /nfs/dbraw/zinc/39/25/02/183392502.db2.gz IQCGZCHTXXVORT-NADMHLTPSA-N -1 1 314.337 2.702 50 30 DFEAMM CCCOc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1 ZINC000105640123 194117158 /nfs/dbraw/zinc/11/71/58/194117158.db2.gz DOMJLQZLCYNINJ-SKHCZCESSA-N -1 1 314.337 2.704 50 30 DFEAMM CCc1ccc(NC(=O)C(C#N)=C([O-])c2cnc(C)s2)cc1 ZINC000102765620 425927333 /nfs/dbraw/zinc/92/73/33/425927333.db2.gz YCARDTGJBJEUCJ-CYBMUJFWSA-N -1 1 313.382 2.975 50 30 DFEAMM CCc1ccc(NC(=O)C(C#N)=C([O-])c2cnc(C)s2)cc1 ZINC000102765618 425927540 /nfs/dbraw/zinc/92/75/40/425927540.db2.gz YCARDTGJBJEUCJ-ZDUSSCGKSA-N -1 1 313.382 2.975 50 30 DFEAMM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 ZINC000000001121 425530466 /nfs/dbraw/zinc/53/04/66/425530466.db2.gz TYZHJGCYLYXPSB-UHFFFAOYSA-N -1 1 316.810 2.865 50 30 DFEAMM O=S(=O)(N=C([O-])NC1CCCCC1)c1ccc(Cl)cc1 ZINC000000001121 425530469 /nfs/dbraw/zinc/53/04/69/425530469.db2.gz TYZHJGCYLYXPSB-UHFFFAOYSA-N -1 1 316.810 2.865 50 30 DFEAMM CC(C)(C)c1ccc(-c2n[n-]c(S(C)(=O)=O)c2C#N)cc1 ZINC000000094684 425536067 /nfs/dbraw/zinc/53/60/67/425536067.db2.gz CNBWSRLHVYFLTR-UHFFFAOYSA-N -1 1 303.387 2.649 50 30 DFEAMM CC(C)(C)c1ccc(-c2[n-]nc(S(C)(=O)=O)c2C#N)cc1 ZINC000000094684 425536070 /nfs/dbraw/zinc/53/60/70/425536070.db2.gz CNBWSRLHVYFLTR-UHFFFAOYSA-N -1 1 303.387 2.649 50 30 DFEAMM Cc1cc([O-])c(CN(C)C)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000020573777 425791539 /nfs/dbraw/zinc/79/15/39/425791539.db2.gz ZMBGQGOVPUDRRL-NVNXTCNLSA-N -1 1 310.353 2.773 50 30 DFEAMM Cc1csc(C(C#N)=C([O-])c2ccccc2Cn2cncn2)n1 ZINC000076089785 426099684 /nfs/dbraw/zinc/09/96/84/426099684.db2.gz AJKGEAUXSJGVLL-CQSZACIVSA-N -1 1 323.381 2.581 50 30 DFEAMM O=c1[nH]c2ccccc2nc1C=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000100959360 426483329 /nfs/dbraw/zinc/48/33/29/426483329.db2.gz WEFWZXZGYYBOFO-NTEUORMPSA-N -1 1 309.281 2.726 50 30 DFEAMM O=C1c2ccccc2S(=O)(=O)[N-]/C1=C\c1cccc(Cl)c1 ZINC000008991072 280332401 /nfs/dbraw/zinc/33/24/01/280332401.db2.gz GMWQZGGGUCOTDS-LCYFTJDESA-N -1 1 319.769 2.856 50 30 DFEAMM C/C(=N\NC(=S)NC(C)(C)C)c1cc(F)cc(F)c1[O-] ZINC000004300053 181094213 /nfs/dbraw/zinc/09/42/13/181094213.db2.gz LNXOUMUIRMAHEG-REZTVBANSA-N -1 1 301.362 2.657 50 30 DFEAMM Cc1[n-][nH]c(=O)c1[C@@H](c1cccc([N+](=O)[O-])c1)[C@H](C#N)CC#N ZINC000004730213 181143668 /nfs/dbraw/zinc/14/36/68/181143668.db2.gz WPXAZVUQSAQXCY-FZMZJTMJSA-N -1 1 311.301 2.517 50 30 DFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1)CC(=O)N2 ZINC000004944169 181176766 /nfs/dbraw/zinc/17/67/66/181176766.db2.gz MRJMMSNMHHFEOQ-NSHDSACASA-N -1 1 313.382 2.522 50 30 DFEAMM O=C1c2ccc([O-])cc2CC/C1=C\c1cnc(N2CCCC2)nc1 ZINC000058391362 285016006 /nfs/dbraw/zinc/01/60/06/285016006.db2.gz KJLSUJOMIUSUBV-OQLLNIDSSA-N -1 1 321.380 2.995 50 30 DFEAMM CC(C)C1N=NC(=S)N1N=Cc1cc(O)c([O-])c(Cl)c1 ZINC000252498079 542947220 /nfs/dbraw/zinc/94/72/20/542947220.db2.gz ODWURPXEBPKRCR-UHFFFAOYSA-N -1 1 312.782 2.637 50 30 DFEAMM CCOc1cc([C@H]2Nc3ccccc3C(=O)N2[O-])ccc1O ZINC000000375075 425557983 /nfs/dbraw/zinc/55/79/83/425557983.db2.gz ARIQAEJJNMASGQ-HNNXBMFYSA-N -1 1 300.314 2.747 50 30 DFEAMM O=C([O-])c1ccc(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000008048264 425659864 /nfs/dbraw/zinc/65/98/64/425659864.db2.gz HGIDWNJAAWSESJ-XVNBXDOJSA-N -1 1 313.265 2.895 50 30 DFEAMM Cc1cc([O-])c(C(=O)C=Cc2ccccc2OC(C)C)c(=O)o1 ZINC000028605439 425822389 /nfs/dbraw/zinc/82/23/89/425822389.db2.gz OJVKGRKGNXCYAF-IJDCCNJMSA-N -1 1 314.337 2.702 50 30 DFEAMM CCCOc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1 ZINC000003560188 181034604 /nfs/dbraw/zinc/03/46/04/181034604.db2.gz DOMJLQZLCYNINJ-RCMYXZNBSA-N -1 1 314.337 2.704 50 30 DFEAMM N#CC(=C([O-])c1ccccc1)c1nnnn1-c1ccc(Cl)cc1 ZINC000016451255 182045126 /nfs/dbraw/zinc/04/51/26/182045126.db2.gz AOEZKDUSCMAXHN-AWEZNQCLSA-N -1 1 323.743 2.806 50 30 DFEAMM CC(=NNc1ccc(F)cc1F)c1ccc([O-])c(C(N)=O)c1 ZINC000075147172 542471983 /nfs/dbraw/zinc/47/19/83/542471983.db2.gz MTBRZOSCYXWTQM-UFWORHAWSA-N -1 1 305.284 2.605 50 30 DFEAMM COc1ccc(Cl)cc1C=CC(=O)c1c([O-])cc(C)oc1=O ZINC000102781563 425928658 /nfs/dbraw/zinc/92/86/58/425928658.db2.gz XGQZAHUHPBXTRE-QTLSWZBMSA-N -1 1 320.728 2.577 50 30 DFEAMM CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2[O-])ccc1O ZINC000000375077 425557418 /nfs/dbraw/zinc/55/74/18/425557418.db2.gz ARIQAEJJNMASGQ-OAHLLOKOSA-N -1 1 300.314 2.747 50 30 DFEAMM CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)OCC1=O ZINC000000248870 425547841 /nfs/dbraw/zinc/54/78/41/425547841.db2.gz IVTDYCQAIZSVGQ-UHFFFAOYSA-N -1 1 316.140 2.779 50 30 DFEAMM C=CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2[O-])SC1=S ZINC000013757078 425761655 /nfs/dbraw/zinc/76/16/55/425761655.db2.gz ONZCWPRLURSFCM-IZZDOVSWSA-N -1 1 322.367 2.688 50 30 DFEAMM Cc1ccc2occ(C=Nc3cc(=O)[n-]c(=S)[nH]3)c(=O)c2c1 ZINC000100964107 426483453 /nfs/dbraw/zinc/48/34/53/426483453.db2.gz DXEZHBKNEDRYHY-OMCISZLKSA-N -1 1 313.338 2.598 50 30 DFEAMM O=c1c2ccccc2nc(N=NCc2ccccc2Cl)n1[O-] ZINC000005443075 181244114 /nfs/dbraw/zinc/24/41/14/181244114.db2.gz TYIUJXMQKUTAJB-RQZCQDPDSA-N -1 1 314.732 2.733 50 30 DFEAMM N#Cc1ccnc([N-]S(=O)(=O)C2=Cc3ccccc3CC2)c1 ZINC000170608338 399011800 /nfs/dbraw/zinc/01/18/00/399011800.db2.gz KYKNTJFBFATGOP-UHFFFAOYSA-N -1 1 311.366 2.682 50 30 DFEAMM CCOC(=O)c1sc(=Nc2ccccc2[N+](=O)[O-])[n-]c1C ZINC000198713010 399197102 /nfs/dbraw/zinc/19/71/02/399197102.db2.gz 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