smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(CCC(=O)NCC[C@H](O)C2CCOCC2)cc1	217917758	IXNDYGOBLRKUQD-KRWDZBQOSA-N	321.417	1.922	70	40	DDIB	
CN(C)C(=O)OCCN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F	159466405	LDMYZMJSKQUXFZ-BXUZGUMPSA-N	314.332	1.771	70	40	DDIB	
CS[C@@H](C)CNC(=O)N1CCN(Cc2ccccn2)CC1	160901941	XLBYWRWFOUVEDP-ZDUSSCGKSA-N	308.451	1.660	70	40	DDIB	
CN(C)c1ccc(C(=O)N2CC(N3C(=O)CSC3=O)C2)cc1	217743542	LNAUHUHXYXAAFC-UHFFFAOYSA-N	319.386	1.272	70	40	DDIB	
Cc1cc(S(=O)(=O)N(C)C)cc(S(=O)(=O)Cl)c1C	100530994	VMHJRUQXEUZWDG-UHFFFAOYSA-N	311.812	1.481	70	40	DDIB	
O=C(c1cccs1)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1	217719246	YIALIHMHAVPEBI-RYUDHWBXSA-N	316.382	1.524	70	40	DDIB	
COC(=O)c1ccc(C(=O)NCC[C@@H](O)c2cccn2C)cc1	217934664	ZHYPURGCHCGLSJ-OAHLLOKOSA-N	316.357	1.665	70	40	DDIB	
CC(C)Cn1cnc2c(S(=O)(=O)Cl)cccc2c1=O	256054652	XEYJPRFXXNXAMY-UHFFFAOYSA-N	300.767	1.980	70	40	DDIB	
CCOC[C@@]1(C(N)=S)C[C@@H]1S(=O)(=O)c1ccc(C)cc1	217994457	VENYPYDYIDTIBM-JSGCOSHPSA-N	313.444	1.850	70	40	DDIB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1	100548388	RTTMYWGQXRVHBR-UHFFFAOYSA-N	311.812	1.645	70	40	DDIB	
CC(C)(C)OC(=O)N1CCn2ncc(S(=O)(=O)F)c2C1	1535646148	ZUSRGTNVJUSHAF-UHFFFAOYSA-N	305.331	1.292	70	40	DDIB	
Cc1ncc(-c2nnc([C@H]3CCCN(C(=O)C4CC4)C3)o2)cn1	216664185	BUWSGMYOAXDVEF-LBPRGKRZSA-N	313.361	1.951	70	40	DDIB	
COC(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccc(F)cc1	159823491	PGPRRSXNJAGABJ-HSWBROFVSA-N	306.337	1.202	70	40	DDIB	
COc1ccc(S(=O)(=O)Cl)cc1CCC(=O)N(C)C	100026973	ZEGZRGOOQYUKAM-UHFFFAOYSA-N	305.783	1.644	70	40	DDIB	
O=S(=O)(F)c1ccc(S(=O)(=O)Nc2ccccn2)cc1	97977123	DYQKASLHBWTCER-UHFFFAOYSA-N	316.335	1.541	70	40	DDIB	
Cn1cc(C(=O)NC[C@](C)(O)c2cc3ccccc3o2)nn1	217993527	DIFVEIMSMODXTN-HNNXBMFYSA-N	300.318	1.199	70	40	DDIB	
Cc1noc(C)c1CNC(=O)Nc1ccnn1C[C@H]1CCOC1	159751651	PCKJDTWZKPAWBA-GFCCVEGCSA-N	319.365	1.846	70	40	DDIB	
Cc1cccnc1NC(=O)[C@H]1CC[C@H](Cn2cnnn2)CC1	218142871	GVHRTLVBANVZBK-BETUJISGSA-N	300.366	1.822	70	40	DDIB	
O=C(NCCOc1ccccc1)NCC[C@H](O)C1CCOCC1	217929609	OCNLMLNJCDKRNJ-INIZCTEOSA-N	322.405	1.542	70	40	DDIB	
CCCNC(=O)COc1ccc(S(=O)(=O)Cl)cc1F	110749223	SNFOCPPZDBZFAO-UHFFFAOYSA-N	309.746	1.658	70	40	DDIB	
CCS(=O)(=O)N(CC(=N)N)c1cccc(C(F)(F)F)c1	217350035	OVUUKICLDKFXET-UHFFFAOYSA-N	309.313	1.797	70	40	DDIB	
COCCOc1nn(C)c2ccc(S(=O)(=O)Cl)cc12	225774002	UKDQUFWGVPYYCV-UHFFFAOYSA-N	304.755	1.526	70	40	DDIB	
CN1CCC(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)CC1	216896315	KLOSWQKJKJQGLH-UHFFFAOYSA-N	316.405	1.547	70	40	DDIB	
O=C([C@@H]1CCOC1)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1	217816854	OYPUHGCLSWOYNN-WCQYABFASA-N	305.378	1.765	70	40	DDIB	
C[C@H]1CCCCN1C(=O)c1ccc[n+]([O-])c1S(=O)(=O)Cl	218814387	AKARIKZWCLAABF-VIFPVBQESA-N	318.782	1.262	70	40	DDIB	
C[C@@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccc(S(C)(=O)=O)cc1	216919364	NLMNCVZOAFRRHS-TZMCWYRMSA-N	324.446	1.609	70	40	DDIB	
O=C(Nc1nnc(S(=O)(=O)Cl)s1)c1ccccc1	103987834	UVLIVRMCXMGALA-UHFFFAOYSA-N	303.752	1.718	70	40	DDIB	
CC(C)NC(=O)COc1ccc(S(=O)(=O)Cl)cc1F	110749219	PBLJSWUTMGOCRT-UHFFFAOYSA-N	309.746	1.657	70	40	DDIB	
CSCC(=O)Nc1nc(C)c(S(=O)(=O)Cl)s1	110749450	SOQWMDFGDHYSEY-UHFFFAOYSA-N	300.814	1.681	70	40	DDIB	
O=C([C@H]1CCOC1)N1CCC[C@H](Cc2nc(C3CC3)no2)C1	217816917	OYPUHGCLSWOYNN-YPMHNXCESA-N	305.378	1.765	70	40	DDIB	
Cc1cc(OC2CCN(C(=O)c3ccco3)CC2)cc(=O)n1C	217775905	BPLPZQZQZDGDME-UHFFFAOYSA-N	316.357	1.970	70	40	DDIB	
O=C(NCCCn1ccnc1)c1nccc(N2CCCCC2)n1	217586368	RYIUZCSBRPLCAM-UHFFFAOYSA-N	314.393	1.484	70	40	DDIB	
CCN(CC)C(=O)COc1ccc(S(=O)(=O)Cl)cc1	100010258	ZZLCIZKYSSUCSC-UHFFFAOYSA-N	305.783	1.861	70	40	DDIB	
Cc1cc(=O)n(CCNC(=O)COc2ccc(C)c(C)c2)cn1	217477362	VNYJCDNVRNJPTD-UHFFFAOYSA-N	315.373	1.364	70	40	DDIB	
O=C([C@@H]1CCOC1)N1CCC[C@H](Cc2nc(C3CC3)no2)C1	217816749	OYPUHGCLSWOYNN-DGCLKSJQSA-N	305.378	1.765	70	40	DDIB	
COc1ccc(NC(=O)N(CCS(C)(=O)=O)C(C)C)cc1	159776519	GLIGEOQIJBCIOU-UHFFFAOYSA-N	314.407	1.982	70	40	DDIB	
COc1cc(CNC(C)=O)c(S(=O)(=O)Cl)cc1OC	100027058	WWCJOGZMFDOTEU-UHFFFAOYSA-N	307.755	1.267	70	40	DDIB	
O=C(N1CCOCC1)N1CCC[C@H](Cc2nc(C3CC3)no2)C1	217818862	YNOLPBXSGXMWGT-GFCCVEGCSA-N	320.393	1.654	70	40	DDIB	
CC(C)CN1C(=O)C(=O)c2cc(S(=O)(=O)Cl)ccc21	218746049	UKKIFZVXWFXLKA-UHFFFAOYSA-N	301.751	1.799	70	40	DDIB	
O=C(c1ccsc1)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1	217719505	JZWMEOSWGGSEEF-STQMWFEESA-N	316.382	1.524	70	40	DDIB	
COC(=O)c1ccc(Cn2cc([C@H]3OCCS3)nn2)cc1	216750562	RYGRLEBWYCOHOG-AWEZNQCLSA-N	305.359	1.875	70	40	DDIB	
O=C1Cc2cc(Br)cc(S(=O)(=O)Cl)c2N1	100647885	CBZXSIRCAJQYPX-UHFFFAOYSA-N	310.556	1.871	70	40	DDIB	
COc1ccccc1OCC(=O)NCC[C@@H](O)C1CCOCC1	217918388	LADLOKUPLNSAJV-CQSZACIVSA-N	323.389	1.368	70	40	DDIB	
O=S(=O)(NCCSC1CCOCC1)c1cccs1	217709261	JJHDOSPPTSJTCR-UHFFFAOYSA-N	307.462	1.939	70	40	DDIB	
Cn1cc(C(=O)N2CCC[C@H](Cc3nc(C4CC4)no3)C2)nn1	217813961	QKGCVJARKCOUMF-SNVBAGLBSA-N	316.365	1.170	70	40	DDIB	
Cn1cccc1[C@H](O)CCNS(=O)(=O)CCc1ccccc1	217941295	HRDLDTGCHMJBKH-MRXNPFEDSA-N	322.430	1.611	70	40	DDIB	
CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Cl)c1	103569619	PIIJMGFUJVFPNX-UHFFFAOYSA-N	302.743	1.296	70	40	DDIB	
CCC(=O)N1CCC[C@@H](c2nnc(-c3cnc(C)nc3)o2)C1	216658107	XUQLRSDURYCLJL-LLVKDONJSA-N	301.350	1.951	70	40	DDIB	
O=C([C@H]1CC=CCC1)N1Cc2cnc(N3CCOCC3)nc2C1	217609833	YGBWZOXTPXKKCM-ZDUSSCGKSA-N	314.389	1.512	70	40	DDIB	
COC1CCN(C2CCN(C(=O)c3snnc3C)CC2)CC1	217752403	RRJKFGWOADHONP-UHFFFAOYSA-N	324.450	1.562	70	40	DDIB	
COC(=O)CS[C@@H]1CCN(C(=O)Cc2ccc(F)cc2)C1	217552823	WBMKNUIINLTHCJ-CYBMUJFWSA-N	311.378	1.875	70	40	DDIB	
O=C(NCC[C@H](O)c1ccsc1)C(=O)NCc1cccs1	217540807	VKQCSXWWQZZEIG-LBPRGKRZSA-N	324.427	1.666	70	40	DDIB	
N=C(N)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1	217352928	KQCSBZRRVWJEJB-UHFFFAOYSA-N	321.377	1.953	70	40	DDIB	
COC(=O)c1ccc(Cn2cc([C@@H]3OCCS3)nn2)cc1	216750516	RYGRLEBWYCOHOG-CQSZACIVSA-N	305.359	1.875	70	40	DDIB	
CCC(=O)N(C)Cc1ccc(OC)c(S(=O)(=O)Cl)c1	110749394	LBEFGQYVQMHQHS-UHFFFAOYSA-N	305.783	1.991	70	40	DDIB	
Cc1c(CCC(=O)N2CCC[C@@H](c3ccn[nH]3)C2)cnn1C	160602456	CWRAUNHIJYXFKZ-CQSZACIVSA-N	301.394	1.790	70	40	DDIB	
COc1ccc(S(=O)(=O)N(CC(=N)N)c2ccccc2)cc1	217351190	SXFICYBWNRBOKX-UHFFFAOYSA-N	319.386	1.826	70	40	DDIB	
Cc1noc(C)c1CNC(=O)Nc1ccnn1C[C@@H]1CCOC1	159751513	PCKJDTWZKPAWBA-LBPRGKRZSA-N	319.365	1.846	70	40	DDIB	
O=C(Nc1ccc2c(c1)OCO2)N1CC[C@@H](n2ccnn2)C1	217689135	PLRMTEXETPLIRA-LLVKDONJSA-N	301.306	1.486	70	40	DDIB	
O=S(=O)(Cl)c1cnn(CC(F)F)c1Br	408716786	QXWBWIAAZHFHRX-UHFFFAOYSA-N	309.519	1.838	70	40	DDIB	
Cc1noc(-c2cn(CCNC(=O)c3ccsc3)nn2)n1	217466754	FOKPRVFRROBXDS-UHFFFAOYSA-N	304.335	1.128	70	40	DDIB	
COC(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccc(F)cc1	159823354	PGPRRSXNJAGABJ-BAABZTOOSA-N	306.337	1.202	70	40	DDIB	
O=S(=O)(Cl)c1cccc(S(=O)(=O)N2CCCC2)c1	100565122	NZUPUGDVCOVWMM-UHFFFAOYSA-N	309.796	1.399	70	40	DDIB	
C[C@@H]1CCCN(C(=O)c2ccc[n+]([O-])c2S(=O)(=O)Cl)C1	218814470	QCWYLBZHDZJXLN-SECBINFHSA-N	318.782	1.120	70	40	DDIB	
Cn1cccc1[C@H](O)CCNC(=O)c1ccc2nsnc2c1	217934860	SYRXZGQMWGBJOZ-CQSZACIVSA-N	316.386	1.883	70	40	DDIB	
O=C(NC1CCOCC1)N1CCN(Cc2ccccn2)CC1	159444670	KOOYODRHWFBQOE-UHFFFAOYSA-N	304.394	1.088	70	40	DDIB	
O=C(COc1ccccc1F)NCC[C@H](O)C1CCOCC1	217916997	SIJFUEPAUKQVCV-AWEZNQCLSA-N	311.353	1.498	70	40	DDIB	
O=C(c1ccc2[nH]ccc2c1)N1CC(N2C(=O)CSC2=O)C1	217745647	WCHKURALXUFQJC-UHFFFAOYSA-N	315.354	1.688	70	40	DDIB	
Cn1cc(C(=O)NC[C@](C)(O)c2cc3ccccc3s2)nn1	217507515	BUEHYFDLWCGJJU-HNNXBMFYSA-N	316.386	1.667	70	40	DDIB	
N#CC1(NS(=O)(=O)c2ccccc2S(=O)(=O)F)CCC1	97977222	SOPPXPIPATWSCZ-UHFFFAOYSA-N	318.351	1.069	70	40	DDIB	
Cc1cc(-c2cccs2)nn1CCNC(=O)N1CCNC1=O	217876439	JPCXUUOOWYVRND-UHFFFAOYSA-N	319.390	1.655	70	40	DDIB	
CCOC[C@]1(C(N)=S)C[C@@H]1S(=O)(=O)c1ccc(C)cc1	217994376	VENYPYDYIDTIBM-GXTWGEPZSA-N	313.444	1.850	70	40	DDIB	
COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Cl)c1	100285426	SDISMLGZFRAZOO-SNAWJCMRSA-N	320.750	1.818	70	40	DDIB	
COC1CCN(C2CCN(C(=O)c3cnc(C)cn3)CC2)CC1	217778801	APDGFKIOALEYBF-UHFFFAOYSA-N	318.421	1.500	70	40	DDIB	
CN(C)S(=O)(=O)NCCn1ccc(-c2ccsc2)n1	217892170	YRKIZWRUBPWLNM-UHFFFAOYSA-N	300.409	1.008	70	40	DDIB	
COCCNC(=O)Nc1ccc(S(=O)(=O)Cl)c(C)c1	95697962	XADVXOWQJFQAFM-UHFFFAOYSA-N	306.771	1.690	70	40	DDIB	
COC(=O)CS[C@@H]1CCN(C(=O)COc2ccc(C)cc2)C1	217565667	DAWSTWIOZAUPCO-CQSZACIVSA-N	323.414	1.881	70	40	DDIB	
COCc1nc(C)cc(N2CCC[C@H]2CN2CCOCC2)n1	160401063	ZERPEMLZRWAHOK-AWEZNQCLSA-N	306.410	1.232	70	40	DDIB	
O=S(=O)(Cl)c1cn(CC(F)F)nc1Br	408715780	DOGFMVYJTKWICU-UHFFFAOYSA-N	309.519	1.838	70	40	DDIB	
CC(C)(C)C(=O)N1CCC(CN2CCC(NC(N)=O)CC2)CC1	160066436	VPESJCJLPZFYNP-UHFFFAOYSA-N	324.469	1.404	70	40	DDIB	
O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc(=O)[nH]c1	218197594	QCDNWRMBKHXROF-UHFFFAOYSA-N	302.334	1.250	70	40	DDIB	
Cc1noc(C)c1S(=O)(=O)NCCSC1CCOCC1	217709367	VKJVKVGRNWBXHN-UHFFFAOYSA-N	320.436	1.482	70	40	DDIB	
O=S(=O)(Cl)c1ccn(S(=O)(=O)c2ccccc2)c1	100374226	NICPBODIXJSKTB-UHFFFAOYSA-N	305.764	1.653	70	40	DDIB	
CCn1nccc1CN1CCCC[C@H]1CCNS(C)(=O)=O	159415183	QKVBLOKQKINSAD-ZDUSSCGKSA-N	314.455	1.197	70	40	DDIB	
C[C@@](O)(CNC(=O)N1CCNC1=O)c1cc2ccccc2s1	217508011	OIHVVUVSGPJWFK-OAHLLOKOSA-N	319.386	1.844	70	40	DDIB	
COc1cccc(Cn2cc([C@H]3SCC(=O)N3C)nn2)c1	216752530	XOXUAYUHSQKGAR-CQSZACIVSA-N	304.375	1.539	70	40	DDIB	
N=C(N)CC(=O)Nc1ccc(I)cc1	217744541	MMJMETIDOHSIRR-UHFFFAOYSA-N	303.103	1.556	70	40	DDIB	
O=C(Cc1c(F)cccc1Cl)N1CC(N2C(=O)CCC2=O)C1	217716573	JJVAIWAWRBQLGS-UHFFFAOYSA-N	324.739	1.381	70	40	DDIB	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	218272077	AAZKJJBFTWUBOI-FVQBIDKESA-N	318.417	1.558	70	40	DDIB	
CC(C)OCCCNC(=O)[C@H]1CC[C@H](Cn2cnnn2)CC1	217987287	BCZYPNAQXYHTKZ-OKILXGFUSA-N	309.414	1.411	70	40	DDIB	
COc1ccc(CCC(=O)NCC[C@@H](O)C2CCOCC2)cc1	217917840	IXNDYGOBLRKUQD-QGZVFWFLSA-N	321.417	1.922	70	40	DDIB	
COc1cccc(OC)c1/C=C/C(=O)NC1CCN(C)CC1	216796786	VHVKWLDTTHGIHK-BQYQJAHWSA-N	304.390	1.927	70	40	DDIB	
Cc1ccccc1-c1nc(CC(=O)N2CCN(C)CC2)no1	216844962	HMPWLRVAGPQIOD-UHFFFAOYSA-N	300.362	1.362	70	40	DDIB	
O=C(NC[C@H](O)Cn1ccccc1=O)c1cc2ccccc2[nH]1	218393116	XLVUFRVCWZBGLI-ZDUSSCGKSA-N	311.341	1.121	70	40	DDIB	
COCc1noc(CN2CCCc3cc(C(N)=O)ccc32)n1	160832896	NPTLERCCLOSKPJ-UHFFFAOYSA-N	302.334	1.268	70	40	DDIB	
O=c1c(NC[C@H]2C[C@@H]3C=C[C@H]2C3)c(N2CCSCC2)c1=O	218174020	BPTNVBULLCHTID-GRYCIOLGSA-N	304.415	1.460	70	40	DDIB	
COC(=O)CS[C@H]1CCN(C(=O)Cc2ccc(F)cc2)C1	217552901	WBMKNUIINLTHCJ-ZDUSSCGKSA-N	311.378	1.875	70	40	DDIB	
COc1cc(C)c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl	100583087	HAIWONYCNOLEDO-UHFFFAOYSA-N	319.187	1.859	70	40	DDIB	
O=C1Cc2cc(S(=O)(=O)Cl)c(Br)cc2N1	100651078	LHNPSOIHVMOCLX-UHFFFAOYSA-N	310.556	1.871	70	40	DDIB	
COC[C@H](NC(=O)N1CCN(Cc2ccccn2)CC1)C1CC1	160882412	LJUHGQXKGAFLCB-INIZCTEOSA-N	318.421	1.334	70	40	DDIB	
CN1CCc2nc(COc3ccccc3Cl)[nH]c(=O)c2C1	216845330	UNHQURWYAQJYQC-UHFFFAOYSA-N	305.765	1.990	70	40	DDIB	
CCC(=O)NCc1cc(OC)c(OC)cc1S(=O)(=O)Cl	100027105	JWZWBHLJPVRFHA-UHFFFAOYSA-N	321.782	1.658	70	40	DDIB	
CCn1nccc1CN1CCCC[C@@H]1CCNS(C)(=O)=O	159415037	QKVBLOKQKINSAD-CYBMUJFWSA-N	314.455	1.197	70	40	DDIB	
Cn1cccc1[C@@H](O)CCNS(=O)(=O)CCc1ccccc1	217941381	HRDLDTGCHMJBKH-INIZCTEOSA-N	322.430	1.611	70	40	DDIB	
Cc1ncncc1-c1nnc([C@@H]2CCCN(C(=O)C3CC3)C2)o1	216664577	VRGKGNZSLPQOKK-GFCCVEGCSA-N	313.361	1.951	70	40	DDIB	
CCS(=O)(=O)Nc1cc(S(=O)(=O)Cl)ccc1OC	100507303	UYXXNECMZQIADK-UHFFFAOYSA-N	313.784	1.384	70	40	DDIB	
CC(C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	218139200	BOOOEVQTMVKNGI-HUUCEWRRSA-N	304.390	1.168	70	40	DDIB	
Cn1nc(C(=O)NC[C@@H]2CCCN2c2ccccc2)ccc1=O	217830267	VSKCBRBWEUWJNS-AWEZNQCLSA-N	312.373	1.179	70	40	DDIB	
COC(=O)c1ccc(S(=O)(=O)N2[C@H]3C=CC[C@H]2CC3)cc1	218761019	MRQJJWHELRHANB-STQMWFEESA-N	307.371	1.955	70	40	DDIB	
CS(=O)(=O)N1CCC(c2nc(-c3cccnc3)no2)CC1	216670450	VCMLPHIOMMUKIW-UHFFFAOYSA-N	308.363	1.271	70	40	DDIB	
COC(=O)CS[C@H]1CCN(C(=O)COc2ccc(C)cc2)C1	217565589	DAWSTWIOZAUPCO-AWEZNQCLSA-N	323.414	1.881	70	40	DDIB	
CCOCCOc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]	103693991	BNZNSBZLWVNPAH-UHFFFAOYSA-N	309.727	1.938	70	40	DDIB	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1	218318718	ILRMRXGBBQDUAT-MBNYWOFBSA-N	308.378	1.151	70	40	DDIB	
CCC(=O)N1CCC[C@@H](c2nnc(-c3cncnc3C)o2)C1	216660287	XJNKJBGOZPUFAY-LLVKDONJSA-N	301.350	1.951	70	40	DDIB	
Cn1cccc1[C@@H](O)CCNC(=O)NCCOc1ccccc1	217950893	ALGOMRPWSWDOJU-INIZCTEOSA-N	317.389	1.827	70	40	DDIB	
COc1cccc(NC(=O)N2CC(N3C(=O)CSC3=O)C2)c1	217748178	DEZGWGUYMHYPCA-UHFFFAOYSA-N	321.358	1.607	70	40	DDIB	
CC(=O)NC1CCC(NC[C@@H](O)CN2CCC(C)CC2)CC1	161433061	KFLKUTNXJNLKEI-OFLPRAFFSA-N	311.470	1.116	70	40	DDIB	
O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)Cl)cc1	100454113	JWZWFJOHGFBUEZ-UHFFFAOYSA-N	301.673	1.906	70	40	DDIB	
CSC(=S)NNC(=O)c1cccc(S(=O)(=O)F)c1	104107638	ICMCUYKSVNYQRA-UHFFFAOYSA-N	308.381	1.227	70	40	DDIB	
CC1CN(S(=O)(=O)c2ccc(F)c(S(=O)(=O)F)c2)C1	1776011231	SZXWQBHKKZUNID-UHFFFAOYSA-N	311.331	1.124	70	40	DDIB	
O=C(NCC(F)(F)F)c1cccc(S(=O)(=O)Cl)c1	100583290	HFERSAZEXBOHEJ-UHFFFAOYSA-N	301.673	1.906	70	40	DDIB	in-vitro
Cn1c(=O)oc2ccc(S(=O)(=O)N3[C@H]4C=CC[C@H]3CC4)cc21	218762479	HGAUQLBKQCQBNW-QWRGUYRKSA-N	320.370	1.613	70	40	DDIB	
Cc1cc(S(=O)(=O)Cl)ccc1NC(=O)N1CCOCC1	110166981	FAVLEFBKZLYZQS-UHFFFAOYSA-N	318.782	1.787	70	40	DDIB	
COc1ccc(CNC(=O)C2CCN(C)CC2)c(OC)c1OC	216921572	GCEGHMREYBIMKX-UHFFFAOYSA-N	322.405	1.670	70	40	DDIB	
CNC(=O)CCc1cc(OC)c(OC)cc1S(=O)(=O)Cl	225170965	YHSRGEDFRLYSLG-UHFFFAOYSA-N	321.782	1.310	70	40	DDIB	
CN(C)C(=O)OCCN1CCC[C@@H](c2nncn2C2CC2)C1	159394350	TZNLNDCZLYCZLR-GFCCVEGCSA-N	307.398	1.491	70	40	DDIB	
CCOc1ccc(CC(=O)NCC[C@@H](O)C2CCOCC2)cc1	217918024	JOXXQKNXAXDBLL-QGZVFWFLSA-N	321.417	1.922	70	40	DDIB	
Cn1cccc(C(=O)NC[C@H]2CCCN2c2ccccc2)c1=O	217809708	GERSESKAHHYXAP-OAHLLOKOSA-N	311.385	1.784	70	40	DDIB	
COc1cccc(Cn2cc([C@@H]3SCC(=O)N3C)nn2)c1	216752479	XOXUAYUHSQKGAR-AWEZNQCLSA-N	304.375	1.539	70	40	DDIB	
O=C(c1cccs1)N1Cc2cnc(N3CCOCC3)nc2C1	217606273	BCPVDHSUVGJJSC-UHFFFAOYSA-N	316.386	1.531	70	40	DDIB	
COCc1nn(CCC(F)(F)F)cc1S(=O)(=O)Cl	408715499	TWMHURCMRCHHKF-UHFFFAOYSA-N	306.693	1.909	70	40	DDIB	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1	218368070	GNZLVWCDILGDSI-UMVBOHGHSA-N	304.390	1.563	70	40	DDIB	
COc1ccccc1OCC(=O)NCC[C@H](O)C1CCOCC1	217918274	LADLOKUPLNSAJV-AWEZNQCLSA-N	323.389	1.368	70	40	DDIB	
O=C(c1ccsc1)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1	217719428	JZWMEOSWGGSEEF-BETUJISGSA-N	316.382	1.524	70	40	DDIB	
CN(C)S(=O)(=O)Oc1ccc(S(=O)(=O)F)cc1Cl	104161560	VPXMMMJUTIIYSW-UHFFFAOYSA-N	317.747	1.183	70	40	DDIB	
C[C@]1(CNC(=O)N2CCN(Cc3ccccn3)CC2)CCCO1	160665527	DHACACQLHUMFTH-QGZVFWFLSA-N	318.421	1.478	70	40	DDIB	
O=C1C(=O)N(CC2CCC2)c2ccc(S(=O)(=O)Cl)cc21	218799188	YQWJARAQLFGIDK-UHFFFAOYSA-N	313.762	1.944	70	40	DDIB	
CS[C@H](C)CNC(=O)N1CCN(Cc2ccccn2)CC1	160902062	XLBYWRWFOUVEDP-CYBMUJFWSA-N	308.451	1.660	70	40	DDIB	
O=S(=O)(O[C@H]([C@@H]1CCCO1)C(F)(F)F)C(F)(F)F	100630451	LURXFUQBTOVEFW-CRCLSJGQSA-N	302.192	1.963	70	40	DDIB	in-vitro
CCc1cc(S(=O)(=O)Cl)ccc1OCc1nnnn1C	110749311	FSGFFRQNFCQCQP-UHFFFAOYSA-N	316.770	1.279	70	40	DDIB	
CCOC(CNC(=O)c1ccc(S(=O)(=O)F)cc1)OCC	104170804	YQXGMYPCLFIKTB-UHFFFAOYSA-N	319.354	1.474	70	40	DDIB	
Cn1cccc1[C@H](O)CCNC(=O)NCCOc1ccccc1	217950827	ALGOMRPWSWDOJU-MRXNPFEDSA-N	317.389	1.827	70	40	DDIB	
C[C@@H]1CN(c2nc(-c3ccccc3)ns2)CCS1(=O)=O	160726741	WGVQWDKZKVEUMK-SNVBAGLBSA-N	309.416	1.828	70	40	DDIB	
CCOC(=O)CCC(=O)Nc1cnn(CC2CCOCC2)c1	218206288	QKAFSFFCMRGQTM-UHFFFAOYSA-N	309.366	1.592	70	40	DDIB	
Cn1nc(CN(Cc2ccco2)S(C)(=O)=O)cc1C1CC1	217897231	ZKFOXXGGAYFVMX-UHFFFAOYSA-N	309.391	1.852	70	40	DDIB	
COC(C)(C)CNC(=O)N1CCN(Cc2ccccn2)CC1	160430711	OZEZTUKADHUZKU-UHFFFAOYSA-N	306.410	1.334	70	40	DDIB	
O=S(=O)(Cl)c1cn(CCF)nc1COCC(F)(F)F	408716240	KHKQKYFHVRFFEM-UHFFFAOYSA-N	324.683	1.859	70	40	DDIB	
O=C(Cc1ccsc1)N1CC[C@@H](N2C(=O)CSC2=O)C1	217786972	KOOPFHBIJQXHIT-SNVBAGLBSA-N	310.400	1.587	70	40	DDIB	
CCn1cc(C2CCN(C(=O)NCCn3cccn3)CC2)cn1	160038031	VRVWAIITONWPQA-UHFFFAOYSA-N	316.409	1.689	70	40	DDIB	
O=C(COc1ccc(S(=O)(=O)Cl)cc1Cl)NC1CC1	100010175	JFOQNKBHSWCWIO-UHFFFAOYSA-N	324.185	1.925	70	40	DDIB	
COc1ccc(OC[C@@H](C)NC(=O)C2CCN(C)CC2)cc1	216921943	BAEHVYCTAWSQME-CYBMUJFWSA-N	306.406	1.921	70	40	DDIB	
COc1nn(C)cc1C(=O)Nc1cnn(CC2CCOCC2)c1	218220717	AVKYHJNRLAQFOA-UHFFFAOYSA-N	319.365	1.304	70	40	DDIB	
COc1ccc(S(=O)(=O)Cl)cc1CNC(=O)C(C)C	59106872	MEVZUJCPBREMJF-UHFFFAOYSA-N	305.783	1.895	70	40	DDIB	
C[C@H](NC(=O)C1CCN(C)CC1)c1ccc(S(C)(=O)=O)cc1	216925008	BYTORTBOZNHKEG-LBPRGKRZSA-N	324.446	1.609	70	40	DDIB	
COCc1noc(CN2CCN([C@@H](C)c3ccccn3)CC2)n1	159655880	XYLPGHMVMDMRKJ-ZDUSSCGKSA-N	317.393	1.490	70	40	DDIB	
CN1CCN(C(=O)Cc2noc(-c3ccc(Cl)cc3)n2)CC1	216845078	BTCJAAIQAUFAIF-UHFFFAOYSA-N	320.780	1.707	70	40	DDIB	
N=C(N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	217357032	OAGLTAPESXUAKV-UHFFFAOYSA-N	301.799	1.677	70	40	DDIB	
Cc1ccc(S(=O)(=O)NCC[C@H](O)C2CCOCC2)s1	217923314	RJVYLOBYVKKVTN-LBPRGKRZSA-N	319.448	1.512	70	40	DDIB	
CCC(=O)Nc1cc(OC)c(S(=O)(=O)Cl)cc1OC	218745318	LCDABKGIDLVMCR-UHFFFAOYSA-N	307.755	1.980	70	40	DDIB	
Cn1cccc1[C@H](O)CCNC(=O)COc1ccccc1F	217933919	AYGJLLJFFGYEOF-CQSZACIVSA-N	306.337	1.783	70	40	DDIB	
O=C(Cc1cccnc1)N1CC(n2cc(-c3ccccc3)nn2)C1	217673540	RCTLWZVWEIALKG-UHFFFAOYSA-N	319.368	1.966	70	40	DDIB	
COCCCN1C(=O)CCc2cc(S(=O)(=O)Cl)ccc21	218799410	AGMDKZGKSYNLEM-UHFFFAOYSA-N	317.794	1.930	70	40	DDIB	
O=S(=O)(Cl)c1cc2c3c(cccc3c1)S(=O)(=O)O2	100508498	YJYOOMZQWSVOGS-UHFFFAOYSA-N	304.732	1.848	70	40	DDIB	
CC(C)Cn1nnnc1-c1cccc(S(=O)(=O)Cl)c1	103604098	FQQTXOUOYHCMLF-UHFFFAOYSA-N	300.771	1.924	70	40	DDIB	
Cc1ccc(S(=O)(=O)NCC[C@H](O)C2CCOCC2)cc1	217923127	GGHVBQMACHJLRU-HNNXBMFYSA-N	313.419	1.451	70	40	DDIB	
Cn1cc(C(=O)NC[C@@](C)(O)c2cc3ccccc3s2)nn1	217507428	BUEHYFDLWCGJJU-OAHLLOKOSA-N	316.386	1.667	70	40	DDIB	
O=c1c(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c(N2CCSCC2)c1=O	218173933	BPTNVBULLCHTID-WOPDTQHZSA-N	304.415	1.460	70	40	DDIB	
CCS(=O)(=O)CCOc1ccc(S(=O)(=O)Cl)cc1	100605496	JHZPMGZBIWIJAD-UHFFFAOYSA-N	312.796	1.428	70	40	DDIB	in-vitro
CCCc1nc2c(S(=O)(=O)Cl)cccc2c(=O)n1C	256050034	CKJIFEPOXSAGEP-UHFFFAOYSA-N	300.767	1.814	70	40	DDIB	
COC[C@@H](NC(=O)N1CCN(Cc2ccccn2)CC1)C1CC1	160882512	LJUHGQXKGAFLCB-MRXNPFEDSA-N	318.421	1.334	70	40	DDIB	
O=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)F)cc1Cl	95671360	SDDMYSXLKQAMHN-ONEGZZNKSA-N	307.686	1.578	70	40	DDIB	
Cc1c(S(=O)(=O)Cl)c(I)nn1C	408717778	TZVKXCYXDXYOHS-UHFFFAOYSA-N	320.539	1.261	70	40	DDIB	
CC1CCN(C(=O)c2cccnc2S(=O)(=O)Cl)CC1	218805311	SIOSTVWAKITVJT-UHFFFAOYSA-N	302.783	1.881	70	40	DDIB	
O=C(Nc1ccc(S(=O)(=O)Cl)cc1)N1CCOCC1	95697869	WFOCBXGSKAORJO-UHFFFAOYSA-N	304.755	1.478	70	40	DDIB	
COc1cccc(OCC(=O)NCC[C@H](O)C2CCOCC2)c1	217918477	ANQNPZKSUOZYAP-INIZCTEOSA-N	323.389	1.368	70	40	DDIB	
COC(=O)c1cccc(Cn2cc([C@@H]3OCCS3)nn2)c1	216750403	QANWFZYBIPAYIC-CQSZACIVSA-N	305.359	1.875	70	40	DDIB	
CCC(=O)N1CCC(c2nnc(-c3cncnc3C)o2)CC1	216638979	TZJHDUNKOHRSEJ-UHFFFAOYSA-N	301.350	1.951	70	40	DDIB	
Cc1cc(S(=O)(=O)Cl)ccc1OCC(=O)NC1CC1	100010209	QQNNIDCXXFRHTK-UHFFFAOYSA-N	303.767	1.580	70	40	DDIB	
CCC(=O)N1CCC[C@H](c2nnc(-c3cncnc3C)o2)C1	216660328	XJNKJBGOZPUFAY-NSHDSACASA-N	301.350	1.951	70	40	DDIB	
CC(C)Cn1cnc2ccc(S(=O)(=O)Cl)cc2c1=O	256052893	PBWRJQMHDWTBBQ-UHFFFAOYSA-N	300.767	1.980	70	40	DDIB	
O=C(NCC[C@@H](O)c1ccsc1)C(=O)NCc1cccs1	217540891	VKQCSXWWQZZEIG-GFCCVEGCSA-N	324.427	1.666	70	40	DDIB	
Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1NS(C)(=O)=O	100513814	OCJIUIOHHITCBL-UHFFFAOYSA-N	311.812	1.911	70	40	DDIB	
CCOCc1c(S(=O)(=O)Cl)cnn1CC(F)(F)F	408716513	NUPXLIPAHFCARR-UHFFFAOYSA-N	306.693	1.909	70	40	DDIB	
Cc1ncncc1-c1nnc(C2CCN(C(=O)C3CC3)CC2)o1	216641247	LILFFHFGKOIFFG-UHFFFAOYSA-N	313.361	1.951	70	40	DDIB	
N=C(N)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	217359979	QUJOOJFBWZVAQN-VIFPVBQESA-N	301.799	1.677	70	40	DDIB	
CCOC(=O)c1nc(-c2ccc(S(=O)(=O)Cl)s2)no1	95676449	IDEJMYVAFDHGJU-UHFFFAOYSA-N	322.751	1.902	70	40	DDIB	
C[C@](O)(CNC(=O)N1CCNC1=O)c1cc2ccccc2s1	217508067	OIHVVUVSGPJWFK-HNNXBMFYSA-N	319.386	1.844	70	40	DDIB	
CC(=O)Nc1ccc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)nc1	217549917	GTRNIURFMXHQRF-UONOGXRCSA-N	324.384	1.825	70	40	DDIB	
O=C(NCc1ccccc1F)[C@H]1CC[C@H](Cn2cnnn2)CC1	217967000	OFOVNTMHWIHJKT-BETUJISGSA-N	317.368	1.935	70	40	DDIB	
CCn1cc(S(=O)(=O)Cl)c(I)n1	408717705	PDGVHGYGYKWSHS-UHFFFAOYSA-N	320.539	1.435	70	40	DDIB	
Cn1cccc1[C@@H](O)CCNC(=O)c1ccc2nsnc2c1	217934943	SYRXZGQMWGBJOZ-AWEZNQCLSA-N	316.386	1.883	70	40	DDIB	
COC(=O)CS[C@@H]1CCN(S(=O)(=O)C2CCCCC2)C1	217565989	XLUOGXWIJJMXOW-LLVKDONJSA-N	321.464	1.629	70	40	DDIB	
CC(C)c1nc2ccc(S(=O)(=O)Cl)cc2c(=O)n1C	105659347	AWMUXFKHBYYIMZ-UHFFFAOYSA-N	300.767	1.984	70	40	DDIB	
COc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)Cl	103604146	ARLLIHWCLFMUTP-UHFFFAOYSA-N	319.766	1.095	70	40	DDIB	
COc1cc(CNC(=O)[C@H]2CCCN(C)C2)cc(OC)c1OC	216913796	OSUQIDIALBEKFD-ZDUSSCGKSA-N	322.405	1.670	70	40	DDIB	
O=S(=O)(F)c1ccc(S(=O)(=O)Nc2ccncc2)cc1	97977122	CKXOPTCQOPOILE-UHFFFAOYSA-N	316.335	1.541	70	40	DDIB	
O=S(=O)(Cl)c1cn(CCF)nc1COCC(F)F	408717283	XZBHPVRJIVAPFM-UHFFFAOYSA-N	306.693	1.562	70	40	DDIB	
CCC(=O)N1CCC(c2nnc(-c3cnc(C)nc3)o2)CC1	216637639	VRECBQRIPCZDCM-UHFFFAOYSA-N	301.350	1.951	70	40	DDIB	
Cn1cccc1[C@@H](O)CCNC(=O)Nc1ccc2c(c1)OCO2	217950727	HKRDDKOMQSJNJT-ZDUSSCGKSA-N	317.345	1.999	70	40	DDIB	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1	218368143	GNZLVWCDILGDSI-VNHYZAJKSA-N	304.390	1.563	70	40	DDIB	
CC1CCN(C(=O)c2ccc[n+]([O-])c2S(=O)(=O)Cl)CC1	218814686	GRBHSFAZJQKDAG-UHFFFAOYSA-N	318.782	1.120	70	40	DDIB	
O=S(=O)(F)c1ccc(Cn2cnc(Br)n2)cc1	521398333	PJUWQKVVUONTEC-UHFFFAOYSA-N	320.143	1.747	70	40	DDIB	
CCc1ccc(OCc2nnnn2C)c(S(=O)(=O)Cl)c1	110749422	HGEUZRKIGAFIJG-UHFFFAOYSA-N	316.770	1.279	70	40	DDIB	
O=C(NCCOc1ccccc1)NCC[C@@H](O)C1CCOCC1	217929692	OCNLMLNJCDKRNJ-MRXNPFEDSA-N	322.405	1.542	70	40	DDIB	
Cc1ncc(-c2nnc([C@@H]3CCCN(C(=O)C4CC4)C3)o2)cn1	216664140	BUWSGMYOAXDVEF-GFCCVEGCSA-N	313.361	1.951	70	40	DDIB	
O=C(Nc1ccc2c(c1)OCO2)N1CC[C@H](n2ccnn2)C1	217689045	PLRMTEXETPLIRA-NSHDSACASA-N	301.306	1.486	70	40	DDIB	
CCOC[C@]1(C(N)=S)C[C@H]1S(=O)(=O)c1ccc(C)cc1	217994539	VENYPYDYIDTIBM-TZMCWYRMSA-N	313.444	1.850	70	40	DDIB	
O=S(=O)(O[C@@H]([C@H]1CCCO1)C(F)(F)F)C(F)(F)F	100630441	LURXFUQBTOVEFW-UHNVWZDZSA-N	302.192	1.963	70	40	DDIB	in-vitro
Cc1ccccc1C(=O)N1Cc2cnc(N3CCOCC3)nc2C1	217606519	VXFHQJDSIROSRA-UHFFFAOYSA-N	324.384	1.778	70	40	DDIB	
O=C1NCCN1C(=O)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1	217819292	XLDSBNQBJUAGGN-JTQLQIEISA-N	319.365	1.347	70	40	DDIB	
COC(=O)CS[C@H]1CCN(S(=O)(=O)C2CCCCC2)C1	217566073	XLUOGXWIJJMXOW-NSHDSACASA-N	321.464	1.629	70	40	DDIB	
C[C@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccc(S(C)(=O)=O)cc1	216919389	NLMNCVZOAFRRHS-GXTWGEPZSA-N	324.446	1.609	70	40	DDIB	
CC(C)Oc1ccc(C(=O)NCCCN2CCN(C)CC2)cc1	217013313	CKKUGWFJNYYJBK-UHFFFAOYSA-N	319.449	1.841	70	40	DDIB	
CCOc1ccc(S(=O)(=O)NC2CCN(C)CC2)cc1C	216795949	ORTGKCZVXGLSRU-UHFFFAOYSA-N	312.435	1.766	70	40	DDIB	
O=S(=O)(c1cccc(CBr)c1)N1CCOCC1	144616996	VADDOYHPQPMDNI-UHFFFAOYSA-N	320.208	1.602	70	40	DDIB	
COC[C@](C)(O)CNC(=O)c1cc(Br)cs1	217570829	PGWBIIPFAZCYQF-SNVBAGLBSA-N	308.197	1.638	70	40	DDIB	
O=C(NCc1cccs1)N1CC(N2C(=O)CSC2=O)C1	217748830	METRQLMNXJPVJL-UHFFFAOYSA-N	311.388	1.337	70	40	DDIB	
O=S(=O)(Cl)c1cn(C(F)F)nc1COCC(F)F	408716802	RAPCLPYBMXLCRP-UHFFFAOYSA-N	310.656	1.987	70	40	DDIB	
O=C(c1ccsc1)N1CC(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C1	217719589	JZWMEOSWGGSEEF-CHWSQXEVSA-N	316.382	1.524	70	40	DDIB	
COCCN1C(=O)CCc2cc(S(=O)(=O)Cl)ccc21	218783940	RFUFNRYSGCCMRW-UHFFFAOYSA-N	303.767	1.540	70	40	DDIB	
CCOCc1nn(CC(F)(F)F)cc1S(=O)(=O)Cl	408715420	NEUUOSLWTBUHBM-UHFFFAOYSA-N	306.693	1.909	70	40	DDIB	
COCCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)O	100657081	FIPWZPRCXYCXPK-UHFFFAOYSA-N	308.739	1.728	70	40	DDIB	
C[C@@H](NC(=O)C1CCN(C)CC1)c1ccc(S(C)(=O)=O)cc1	216924988	BYTORTBOZNHKEG-GFCCVEGCSA-N	324.446	1.609	70	40	DDIB	
Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)cc(=O)o1	217752210	ANDRHCCMSJTGDV-UHFFFAOYSA-N	305.355	1.842	70	40	DDIB	
Cc1cc(C(N)=O)cc2c1N(C)S(=O)(=O)c1ccccc1-2	216891517	QQNVJQFXSDBACR-UHFFFAOYSA-N	302.355	1.899	70	40	DDIB	
Nc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1	100482161	MBCLEIMQDCZRIC-UHFFFAOYSA-N	324.333	1.945	70	40	DDIB	
Cn1nnnc1COc1ccc(S(=O)(=O)Cl)cc1Cl	110749320	WOOSLRPMVCLZFX-UHFFFAOYSA-N	323.161	1.370	70	40	DDIB	
COc1cc(CNC(=O)C2CCN(C)CC2)cc(OC)c1OC	216922571	KLOIKBXUAGYFKT-UHFFFAOYSA-N	322.405	1.670	70	40	DDIB	
CN(C)C(=O)COc1ccc(S(=O)(=O)Cl)cc1Cl	100010193	SPSDWCLIGLPMHX-UHFFFAOYSA-N	312.174	1.735	70	40	DDIB	
COc1ccc(-c2nc3c(c(=O)[nH]2)CN(C)CC3)cc1OC	216845617	FMXJHKCIACSGKV-UHFFFAOYSA-N	301.346	1.442	70	40	DDIB	
O=C(c1cccs1)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1	217719154	YIALIHMHAVPEBI-TXEJJXNPSA-N	316.382	1.524	70	40	DDIB	
CCN1C(=O)CS[C@@H]1c1cn(Cc2cccc(OC)c2)nn1	216754402	CYDNRPAOSFNOPE-OAHLLOKOSA-N	318.402	1.929	70	40	DDIB	
COCCOc1cc(C(=O)O)cc(S(=O)(=O)Cl)c1C	97943003	HSBAHTLSLWMIDH-UHFFFAOYSA-N	308.739	1.646	70	40	DDIB	
COc1cccc(OCc2nc3c(c(=O)[nH]2)CN(C)CC3)c1	216845410	URHRHZJZNNTBDO-UHFFFAOYSA-N	301.346	1.345	70	40	DDIB	
c1ccc([B-]2(c3ccccc3)[n+]3ccccc3-c3cccc[n+]32)cc1	195771754	OHRYEHMKFIDJIK-UHFFFAOYSA-N	321.212	1.895	70	40	DDIB	
O=C([C@@H]1CC=CCC1)N1Cc2cnc(N3CCOCC3)nc2C1	217609931	YGBWZOXTPXKKCM-CYBMUJFWSA-N	314.389	1.512	70	40	DDIB	
O=S(=O)(F)c1cc(S(=O)(=O)NCC2CC2)ccc1F	1776011183	HILZDAMKIONWET-UHFFFAOYSA-N	311.331	1.172	70	40	DDIB	
Cc1noc(C)c1C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217564891	ARJYINJNAIQBOL-QWHCGFSZSA-N	313.357	1.713	70	40	DDIB	
COc1ccc(OC[C@H](C)NC(=O)C2CCN(C)CC2)cc1	216921966	BAEHVYCTAWSQME-ZDUSSCGKSA-N	306.406	1.921	70	40	DDIB	
COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)Cl	97976192	QGFSHAFVTXKZGG-UHFFFAOYSA-N	308.739	1.347	70	40	DDIB	
COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)Cl	103604133	AYEPNQOWRAWWKB-UHFFFAOYSA-N	303.767	1.859	70	40	DDIB	
COCc1nc(C)cc(N2CCC[C@@H]2CN2CCOCC2)n1	160400898	ZERPEMLZRWAHOK-CQSZACIVSA-N	306.410	1.232	70	40	DDIB	
Cc1cc(-c2cccs2)nn1CCNC(=O)N1CCOCC1	217876091	YZRHOUAVBXVXFA-UHFFFAOYSA-N	320.418	1.962	70	40	DDIB	
COc1cc(CNC(=O)[C@@H]2CCCN(C)C2)cc(OC)c1OC	216913771	OSUQIDIALBEKFD-CYBMUJFWSA-N	322.405	1.670	70	40	DDIB	
Cc1cc(-c2cccs2)nn1CCNC(=O)c1cn(C)nn1	217874434	BVCVVQVXYOPGLP-UHFFFAOYSA-N	316.390	1.479	70	40	DDIB	
Cc1c(CCC(=O)N2CCC[C@H](c3ccn[nH]3)C2)cnn1C	160602317	CWRAUNHIJYXFKZ-AWEZNQCLSA-N	301.394	1.790	70	40	DDIB	
CCC(=O)N(C)Cc1cc(S(=O)(=O)Cl)ccc1OC	110749346	GMQMGAWBZNFQKL-UHFFFAOYSA-N	305.783	1.991	70	40	DDIB	
Cn1cc(C(=O)N2CCC[C@@H](Cc3nc(C4CC4)no3)C2)nn1	217814006	QKGCVJARKCOUMF-JTQLQIEISA-N	316.365	1.170	70	40	DDIB	
Cc1cc(C[C@@H](C)NC(=O)Nc2cnn(CC(F)F)c2)n[nH]1	160901473	MGDFTMBEFFYWQI-MRVPVSSYSA-N	312.324	1.932	70	40	DDIB	
Cc1cc(N2CCCCS2(=O)=O)ccc1S(=O)(=O)Cl	97947757	VXZYCYPGQZPZAN-UHFFFAOYSA-N	323.823	1.853	70	40	DDIB	
CCS(=O)(=O)N(CC(=N)N)c1ccc(C(F)(F)F)cc1	217349928	KCGRMCCRSVTFCU-UHFFFAOYSA-N	309.313	1.797	70	40	DDIB	
CCOC(=O)c1cnn(-c2ccncc2)c1S(=O)(=O)Cl	112360409	QXHVJGMLZSUANE-UHFFFAOYSA-N	315.738	1.372	70	40	DDIB	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	218272120	AAZKJJBFTWUBOI-VNQPRFMTSA-N	318.417	1.558	70	40	DDIB	
O=S(=O)(F)c1ccc(F)c(S(=O)(=O)C(F)(F)F)c1	1776011199	MBKIWGOPBHZVJG-UHFFFAOYSA-N	310.221	1.777	70	40	DDIB	
O=S(=O)(C1CC1)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1	217821835	MVWJKCJYZGHHKH-JTQLQIEISA-N	311.407	1.694	70	40	DDIB	
COc1cc(CCNC(C)=O)c(S(=O)(=O)Cl)cc1OC	100026990	KFUGUONDKDZNLK-UHFFFAOYSA-N	321.782	1.310	70	40	DDIB	
CN1CCC(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)CC1	216921003	RGCABUZYQTVSBH-UHFFFAOYSA-N	302.378	1.157	70	40	DDIB	
CC(=O)NCCNC(=O)Nc1ccnn1Cc1cccc(C)c1	160119415	PLDHIJONHRULAH-UHFFFAOYSA-N	315.377	1.497	70	40	DDIB	
CN1CCCN(CCCNC2CCC3(CC2)OCCO3)CC1	161026993	QRHVADOYPDUBRS-UHFFFAOYSA-N	311.470	1.289	70	40	DDIB	
COC(=O)c1cc(S(=O)(=O)NCc2ccncc2)ccc1C	159535773	ZMDZHVWOBIIQIF-UHFFFAOYSA-N	320.370	1.655	70	40	DDIB	
Cc1nn(CC(=O)N2CCCCC2)c(C)c1S(=O)(=O)Cl	103603738	ASXVPCGKCKPVKB-UHFFFAOYSA-N	319.814	1.440	70	40	DDIB	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1	218318681	ILRMRXGBBQDUAT-YRGRVCCFSA-N	308.378	1.151	70	40	DDIB	
C[C@H](NC(=O)[C@H]1CCCN(C)C1)c1ccc(S(C)(=O)=O)cc1	216919443	NLMNCVZOAFRRHS-JSGCOSHPSA-N	324.446	1.609	70	40	DDIB	
COc1ccc(Cc2nc3c(c(=O)[nH]2)CN(C)CC3)cc1OC	216845289	YZAARHPNXHMFJZ-UHFFFAOYSA-N	315.373	1.366	70	40	DDIB	
C[C@@]1(CNC(=O)N2CCN(Cc3ccccn3)CC2)CCCO1	160665643	DHACACQLHUMFTH-KRWDZBQOSA-N	318.421	1.478	70	40	DDIB	
COc1cc(F)c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl	100597254	CBPQXIPWDIBYOO-UHFFFAOYSA-N	323.150	1.689	70	40	DDIB	in-vitro
O=C(N1CCOCC1)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1	217818936	YNOLPBXSGXMWGT-LBPRGKRZSA-N	320.393	1.654	70	40	DDIB	
COCCN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2)nn1	216686623	ZBVSMTRRMJVDJY-OAHLLOKOSA-N	318.402	1.547	70	40	DDIB	
Cc1cc(C[C@H](C)NC(=O)Nc2cnn(CC(F)F)c2)n[nH]1	160901610	MGDFTMBEFFYWQI-QMMMGPOBSA-N	312.324	1.932	70	40	DDIB	
O=C(Cn1nnc2ccccc2c1=O)NC[C@@H]1C[C@H]2C=C[C@@H]1C2	217925330	MQXXAGCTJNDSQL-XQQFMLRXSA-N	310.357	1.120	70	40	DDIB	
O=C1OC2(CCN(C(=O)Cn3cccn3)CC2)c2ccccc21	217528159	SORKUHCSGYGZGI-UHFFFAOYSA-N	311.341	1.571	70	40	DDIB	
O=S(=O)(F)Nc1ccccc1I	1776011162	CGJVJCIPLIOEDZ-UHFFFAOYSA-N	301.080	1.917	70	40	DDIB	
O=C(COc1ccccc1F)NCC[C@@H](O)C1CCOCC1	217917067	SIJFUEPAUKQVCV-CQSZACIVSA-N	311.353	1.498	70	40	DDIB	
Nc1ccc(S(=O)(=O)F)cc1I	104111399	YSRXPPRYBFSBFC-UHFFFAOYSA-N	301.080	1.532	70	40	DDIB	
CC(C)c1nc2c(S(=O)(=O)Cl)cccc2c(=O)n1C	256052482	NMLATCOKXVKNTO-UHFFFAOYSA-N	300.767	1.984	70	40	DDIB	
Cn1cccc1[C@@H](O)CCNC(=O)COc1ccccc1F	217933993	AYGJLLJFFGYEOF-AWEZNQCLSA-N	306.337	1.783	70	40	DDIB	
COC(CN1CCCN(C(=O)Cc2cccc(F)c2)CC1)OC	161413516	PXHAOZORNCCXAI-UHFFFAOYSA-N	324.396	1.521	70	40	DDIB	
COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)F	536956026	SXDPPYVMUMECCQ-UHFFFAOYSA-N	316.159	1.653	70	40	DDIB	
O=C(CCl)NC(=O)Nc1ccc(S(=O)(=O)F)cc1F	95671363	GNNVKHHIXMKUIC-UHFFFAOYSA-N	312.681	1.371	70	40	DDIB	
O=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)F)cc1Cl	100311608	SDDMYSXLKQAMHN-ARJAWSKDSA-N	307.686	1.578	70	40	DDIB	
Cn1nc(C(=O)NC[C@H]2CCCN2c2ccccc2)ccc1=O	217830360	VSKCBRBWEUWJNS-CQSZACIVSA-N	312.373	1.179	70	40	DDIB	
CN(CC(=O)N1CCCC[C@H](c2ccccc2)C1)S(C)(=O)=O	217288029	DJMFTKYHJVRVGM-HNNXBMFYSA-N	324.446	1.674	70	40	DDIB	
O=C(COc1ccc(S(=O)(=O)Cl)cc1F)N1CCCC1	110749226	BXVVWKKCSNXXOQ-UHFFFAOYSA-N	321.757	1.754	70	40	DDIB	
CN(C)C(=O)OCCN1CCN(CC(F)(F)F)CC1(C)C	160532770	RLASXAKASLYOFV-UHFFFAOYSA-N	311.348	1.643	70	40	DDIB	
COCC(=O)Nc1cc(S(=O)(=O)Cl)ccc1SC	225298419	XKOWHRJKQAZJIJ-UHFFFAOYSA-N	309.796	1.921	70	40	DDIB	
C[C@H]1CN(c2nc(-c3ccccc3)ns2)CCS1(=O)=O	160726871	WGVQWDKZKVEUMK-JTQLQIEISA-N	309.416	1.828	70	40	DDIB	
CC(C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	218139102	BOOOEVQTMVKNGI-LSDHHAIUSA-N	304.390	1.168	70	40	DDIB	
C[C@](O)(CNC(=O)N1CCNC1=O)c1cc2ccccc2o1	217994467	ZLIMBKBQUWSPSJ-HNNXBMFYSA-N	303.318	1.375	70	40	DDIB	
Cc1nnsc1C(=O)Nc1cnn(CC2CCOCC2)c1	218219607	FKNLHUWGNJWRGM-UHFFFAOYSA-N	307.379	1.722	70	40	DDIB	
NS(=O)(=O)c1cc(Cl)c(S(=O)(=O)Cl)c(Cl)c1	100534176	AXCWWGZGIYAMSR-UHFFFAOYSA-N	324.594	1.568	70	40	DDIB	
Cc1ccc(S(=O)(=O)NCC[C@@H](O)C2CCOCC2)cc1	217923210	GGHVBQMACHJLRU-OAHLLOKOSA-N	313.419	1.451	70	40	DDIB	
O=C(CSC1CCCC1)NCC[C@H](O)C1CCOCC1	217915654	MYFCPKNIHWKHNK-AWEZNQCLSA-N	301.452	1.956	70	40	DDIB	
COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C)C1	216909586	GMCNGXZFMIAPPD-CYBMUJFWSA-N	319.405	1.343	70	40	DDIB	
CCNC(=O)COc1ccc(S(=O)(=O)Cl)cc1Cl	100010198	ZVVIVCUZZIGWBY-UHFFFAOYSA-N	312.174	1.782	70	40	DDIB	
CSC[C@H](C)NC(=O)N1CCN(Cc2ccccn2)CC1	160307909	AYSKAGSGEDFOED-ZDUSSCGKSA-N	308.451	1.660	70	40	DDIB	
CN1CCC(NS(=O)(=O)Cc2c(F)cccc2Cl)CC1	216948590	XXJNNMNOLNBEIL-UHFFFAOYSA-N	320.817	1.993	70	40	DDIB	
C=Cn1c(SCCS(=O)(=O)F)nc2ccccc2c1=O	101456143	MLECJGSXVCRZSR-UHFFFAOYSA-N	314.363	1.888	70	40	DDIB	
COc1ccc(S(=O)(=O)Cl)cc1NC(=O)CSC	110749335	ZQMBQCWGGHMGFQ-UHFFFAOYSA-N	309.796	1.924	70	40	DDIB	
Cc1cc(N2CCC[C@H]2CN2CCOCC2)nc(C2CC2)n1	160411729	FMPWFDMTKYRDLL-HNNXBMFYSA-N	302.422	1.963	70	40	DDIB	
Cc1nn(Cc2nnc3n2CCCC3)cc1S(=O)(=O)Cl	59211826	BWHONFYWLKRTEM-UHFFFAOYSA-N	315.786	1.095	70	40	DDIB	
O=C(COc1ccc(S(=O)(=O)Cl)cc1)N1CCCC1	100010256	LOBMXIIFGBVHKD-UHFFFAOYSA-N	303.767	1.615	70	40	DDIB	
O=S(=O)(Cl)c1cccc(S(=O)(=O)N2CCCCC2)c1	100642220	YGJXSZQSCVHZTC-UHFFFAOYSA-N	323.823	1.789	70	40	DDIB	
COCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C)C1	216909616	GMCNGXZFMIAPPD-ZDUSSCGKSA-N	319.405	1.343	70	40	DDIB	
CC(C)n1cnc(S(=O)(=O)Nc2ccn3nccc3c2)c1	217962555	ZSWUIDNCEYBVDL-UHFFFAOYSA-N	305.363	1.913	70	40	DDIB	
CCc1nc(CN2CCN(C(=O)OC(C)(C)C)C[C@H]2C)n[nH]1	160168320	VGYIILCCSRNBQN-LLVKDONJSA-N	309.414	1.808	70	40	DDIB	
CC[C@H]1C(=O)N(CCS(=O)(=O)F)C(=O)N1c1ccccc1	101460547	ZCOWDRYUGZEGPM-NSHDSACASA-N	314.338	1.533	70	40	DDIB	
COC(=O)CS[C@H]1CCN(C(=O)c2cccc(N(C)C)c2)C1	217553222	IOHVPZFSCOBESZ-AWEZNQCLSA-N	322.430	1.873	70	40	DDIB	
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Cl)c1OC	100324472	LOXBKCQTRNJTRH-ONEGZZNKSA-N	306.723	1.729	70	40	DDIB	
COC(=O)CS[C@@H]1CCN(C(=O)c2cccc(N(C)C)c2)C1	217553302	IOHVPZFSCOBESZ-CQSZACIVSA-N	322.430	1.873	70	40	DDIB	
CCn1ncc(S(=O)(=O)Cl)c1I	408717641	LPDXJLVMBFUGBP-UHFFFAOYSA-N	320.539	1.435	70	40	DDIB	
O=C(c1n[nH]c2c1CCC2)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217967550	MEJZBWRZMIIOBH-NWDGAFQWSA-N	324.384	1.320	70	40	DDIB	
COC[C@@](C)(O)CNC(=O)c1cc(Br)cs1	217570910	PGWBIIPFAZCYQF-JTQLQIEISA-N	308.197	1.638	70	40	DDIB	
O=C(c1cccs1)N1CC(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C1	217719324	YIALIHMHAVPEBI-VXGBXAGGSA-N	316.382	1.524	70	40	DDIB	
CN1CCC(NS(=O)(=O)Cc2cccc(Cl)c2)CC1	216948094	DELAUHFPKGAXDS-UHFFFAOYSA-N	302.827	1.854	70	40	DDIB	
COCc1noc(CN2CCN([C@H](C)c3ccccn3)CC2)n1	159656029	XYLPGHMVMDMRKJ-CYBMUJFWSA-N	317.393	1.490	70	40	DDIB	
Cc1cc(S(=O)(=O)Cl)ccc1OCc1nnnn1C	110749305	ADLQURHFXBKTAI-UHFFFAOYSA-N	302.743	1.025	70	40	DDIB	
COc1cccc([C@@H]2SCCN2C(=O)N2CCNC2=O)c1	217639192	BKHVJUGRDNNORU-LBPRGKRZSA-N	307.375	1.888	70	40	DDIB	
Cc1csc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)n1	218111401	FVZTVLIKWGVYPV-PHIMTYICSA-N	306.395	1.883	70	40	DDIB	
COC(=O)c1ccc(C(=O)NCC[C@H](O)c2cccn2C)cc1	217934749	ZHYPURGCHCGLSJ-HNNXBMFYSA-N	316.357	1.665	70	40	DDIB	
O=C(CCc1ccc(S(=O)(=O)Cl)cc1)N1CCOCC1	100010278	ONAFMGKEGKIIRF-UHFFFAOYSA-N	317.794	1.406	70	40	DDIB	
COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Cl	100480594	ATEIQCVFFMSZPO-UHFFFAOYSA-N	303.723	1.276	70	40	DDIB	
O=C1COc2cc(F)ccc2N1CCCS(=O)(=O)Cl	110752732	WLJVNJPZSPKUAY-UHFFFAOYSA-N	307.730	1.510	70	40	DDIB	
O=S(=O)(Cl)c1cnn(-c2nccc(C(F)(F)F)n2)c1	100012496	SADUDBJMXGGXDE-UHFFFAOYSA-N	312.660	1.609	70	40	DDIB	
C[C@@](O)(CNC(=O)N1CCNC1=O)c1cc2ccccc2o1	217994391	ZLIMBKBQUWSPSJ-OAHLLOKOSA-N	303.318	1.375	70	40	DDIB	
CS(=O)(=O)Oc1c(Cl)cc(S(=O)(=O)F)cc1Cl	104161889	XJEKIXIPMRWWSI-UHFFFAOYSA-N	323.150	1.990	70	40	DDIB	
Cc1cccc(CC(=O)N2CC[C@H](N3C(=O)CSC3=O)C2)c1	217780904	CQYXOOXUEXCVMN-ZDUSSCGKSA-N	318.398	1.834	70	40	DDIB	
NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	218094698	BFRUPMKAGRJOCU-UHFFFAOYSA-N	318.767	1.091	70	40	DDIB	
O=C(Cn1nnc2ccccc2c1=O)NC[C@@H]1C[C@@H]2C=C[C@@H]1C2	217925417	MQXXAGCTJNDSQL-UPJWGTAASA-N	310.357	1.120	70	40	DDIB	
O=C(NC[C@@H](O)Cn1ccccc1=O)c1cc2ccccc2[nH]1	218393198	XLVUFRVCWZBGLI-CYBMUJFWSA-N	311.341	1.121	70	40	DDIB	
Cc1cc(OC2CN(C(=O)c3cccs3)C2)cc(=O)n1C	217754749	OGBRHZUIWDXFIA-UHFFFAOYSA-N	304.371	1.659	70	40	DDIB	
O=c1c2cc(S(=O)(=O)Cl)ccc2nc2n1CCS2	102923655	IMZIOCGCYPOOTB-UHFFFAOYSA-N	302.764	1.430	70	40	DDIB	
Cc1ncc(-c2nnc(C3CCN(C(=O)C4CC4)CC3)o2)cn1	216640981	LEIMSKXBOJTFCT-UHFFFAOYSA-N	313.361	1.951	70	40	DDIB	
CN(C)C(=O)OCCN1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F	159466537	LDMYZMJSKQUXFZ-SMDDNHRTSA-N	314.332	1.771	70	40	DDIB	
CCOc1ccc(CC(=O)NCC[C@H](O)C2CCOCC2)cc1	217917959	JOXXQKNXAXDBLL-KRWDZBQOSA-N	321.417	1.922	70	40	DDIB	
O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)[C@H](Cc1ccccc1)n1cnnn1	218376704	PRKWIZGGDSECBO-TWMKSMIVSA-N	323.400	1.785	70	40	DDIB	
CC(C)Cn1nnnc1-c1ccc(S(=O)(=O)Cl)cc1	103604078	UUIDUDYPWXFIMY-UHFFFAOYSA-N	300.771	1.924	70	40	DDIB	
Cc1cc(-c2ccncc2)nn1CCNC(=O)N1CCOCC1	217870830	DURFYLFWSGYMAO-UHFFFAOYSA-N	315.377	1.295	70	40	DDIB	
N=C(N)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	217351937	UJFXEDMRFODUNT-UHFFFAOYSA-N	307.350	1.957	70	40	DDIB	
O=S(=O)(F)c1cc(S(=O)(=O)N2CCCC2)ccc1F	1776011196	LOQQRRWSMUFDDS-UHFFFAOYSA-N	311.331	1.268	70	40	DDIB	
CN1CCN(C(=O)Cc2noc(-c3ccc(F)cc3)n2)CC1	216845002	YIAQYODJNPLDQJ-UHFFFAOYSA-N	304.325	1.192	70	40	DDIB	
Cn1cc(C(=O)NCCn2ccc(-c3ccsc3)n2)nn1	217888394	FRCPYJHSVIYDCK-UHFFFAOYSA-N	302.363	1.170	70	40	DDIB	
O=C1NCCN1C(=O)N1CCC[C@H](Cc2nc(C3CC3)no2)C1	217819205	XLDSBNQBJUAGGN-SNVBAGLBSA-N	319.365	1.347	70	40	DDIB	
Cn1cccc(C(=O)NC[C@@H]2CCCN2c2ccccc2)c1=O	217809644	GERSESKAHHYXAP-HNNXBMFYSA-N	311.385	1.784	70	40	DDIB	
CCCOc1ccc(C(=O)NCCCN2CCN(C)CC2)cc1	217013009	HETKHHVWCJBWQM-UHFFFAOYSA-N	319.449	1.843	70	40	DDIB	
O=C(c1ccsc1)N1Cc2cnc(N3CCOCC3)nc2C1	217606407	VBIWVKPQVYMHHE-UHFFFAOYSA-N	316.386	1.531	70	40	DDIB	
COC(=O)c1cccc(Cn2cc([C@H]3OCCS3)nn2)c1	216750457	QANWFZYBIPAYIC-AWEZNQCLSA-N	305.359	1.875	70	40	DDIB	
CCNC(=O)COc1ccc(S(=O)(=O)Cl)cc1CC	110749242	IGKJXTRZSLXAPF-UHFFFAOYSA-N	305.783	1.691	70	40	DDIB	
COc1ccc(S(=O)(=O)Cl)cc1C(=O)N1CCCC1	100026406	HEXKGFPPFKNFCR-UHFFFAOYSA-N	303.767	1.859	70	40	DDIB	
COc1cc(OC)cc(OCC(=O)NC2CCN(C)CC2)c1	217010264	NKWTUGNTPHAMGU-UHFFFAOYSA-N	308.378	1.293	70	40	DDIB	
COCCN1C(=O)CS[C@H]1c1cn(Cc2ccccc2)nn1	216686668	ZBVSMTRRMJVDJY-HNNXBMFYSA-N	318.402	1.547	70	40	DDIB	
O=S1(=O)COc2cc(OS(=O)(=O)C(F)(F)F)ccc21	100102044	OZUCBBKUHJAOHP-UHFFFAOYSA-N	318.250	1.039	70	40	DDIB	
CN(CC(=O)N1CCCC[C@@H](c2ccccc2)C1)S(C)(=O)=O	217288031	DJMFTKYHJVRVGM-OAHLLOKOSA-N	324.446	1.674	70	40	DDIB	
O=S(=O)(Cl)c1cn(CC(F)F)nc1COCC(F)F	408717133	WBTDYPJPXLQLHQ-UHFFFAOYSA-N	324.683	1.857	70	40	DDIB	
CN1CCN(C(=O)Cc2noc(-c3ccccc3Cl)n2)CC1	216845121	ANZSTQMNTXEZIX-UHFFFAOYSA-N	320.780	1.707	70	40	DDIB	
Cn1cccc1[C@H](O)CCNC(=O)Nc1ccc2c(c1)OCO2	217950648	HKRDDKOMQSJNJT-CYBMUJFWSA-N	317.345	1.999	70	40	DDIB	
O=S(=O)(C1CC1)N1CCC[C@H](Cc2nc(C3CC3)no2)C1	217821737	MVWJKCJYZGHHKH-SNVBAGLBSA-N	311.407	1.694	70	40	DDIB	
O=C1CCC(=O)N1C1CN(C(=O)C23CC4CC(CC(C4)C2)C3)C1	217715603	QCVYFRWCAMPSNL-UHFFFAOYSA-N	316.401	1.563	70	40	DDIB	
Nc1c(S(=O)(=O)Cl)ccc2c1C(=O)c1ccccc1C2=O	100496822	BVCZMONHZVSHAS-UHFFFAOYSA-N	321.741	1.972	70	40	DDIB	
O=C(c1cnccn1)N1CC(n2cc(-c3ccccc3)nn2)C1	217670073	GWMLFZLZPHDZFO-UHFFFAOYSA-N	306.329	1.432	70	40	DDIB	
O=C(CSC1CCCC1)NCC[C@@H](O)C1CCOCC1	217915733	MYFCPKNIHWKHNK-CQSZACIVSA-N	301.452	1.956	70	40	DDIB	
CN1CCN(c2cc(Nc3ccc(C(N)=O)cc3)ncn2)CC1	216847908	MGBGKPQHKUAJML-UHFFFAOYSA-N	312.377	1.071	70	40	DDIB	
O=C(NCc1ccc(S(=O)(=O)Cl)cc1)C(F)(F)F	101611279	STTBRQZJPZUSAF-UHFFFAOYSA-N	301.673	1.793	70	40	DDIB	
Cn1nc(CN(Cc2ccco2)S(C)(=O)=O)c2c1CCC2	217906566	MGPPSNAAHLGCEZ-UHFFFAOYSA-N	309.391	1.464	70	40	DDIB	
CCCc1nc2ccc(S(=O)(=O)Cl)cc2c(=O)n1C	105659355	ZIOMAGSWSSNECZ-UHFFFAOYSA-N	300.767	1.814	70	40	DDIB	
O=S(=O)(O[C@@H]([C@@H]1CCCO1)C(F)(F)F)C(F)(F)F	100630447	LURXFUQBTOVEFW-WHFBIAKZSA-N	302.192	1.963	70	40	DDIB	in-vitro
CSC[C@@H](C)NC(=O)N1CCN(Cc2ccccn2)CC1	160308029	AYSKAGSGEDFOED-CYBMUJFWSA-N	308.451	1.660	70	40	DDIB	
Cn1cc(S(=O)(=O)Cl)c(COCCC(F)(F)F)n1	408716665	PLXUSEOGPDNBBA-UHFFFAOYSA-N	306.693	1.817	70	40	DDIB	
CNC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C	216890264	OFGTYFRBYCVCJL-UHFFFAOYSA-N	302.355	1.852	70	40	DDIB	
Cc1cc(S(=O)(=O)Cl)ccc1OCC(=O)NC(C)C	110749201	SHIXERGJLIHCMP-UHFFFAOYSA-N	305.783	1.826	70	40	DDIB	
O=S(=O)(NCCSC1CCOCC1)c1cccnc1	217709142	XRAIKJNJCABYNB-UHFFFAOYSA-N	302.421	1.272	70	40	DDIB	
N=C(N)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1	217350587	VSJURLZBHFDAHF-UHFFFAOYSA-N	303.387	1.813	70	40	DDIB	
C[C@H]1CCCN(C(=O)c2ccc[n+]([O-])c2S(=O)(=O)Cl)C1	218814553	QCWYLBZHDZJXLN-VIFPVBQESA-N	318.782	1.120	70	40	DDIB	
COCCNC(=O)C(=O)NCC1(c2ccsc2)CCCC1	217484657	QRBCAYCATQOPOZ-UHFFFAOYSA-N	310.419	1.439	70	40	DDIB	
COCCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]	59093374	APEHKXGUFPRTFL-UHFFFAOYSA-N	313.690	1.687	70	40	DDIB	
O=C(O)c1cc(S(=O)(=O)Cl)c(Br)cc1O	100644925	LBRWPXCVGDICPK-UHFFFAOYSA-N	315.528	1.780	70	40	DDIB	
CN(C)C(=O)OCCN1CCN(c2ccncc2Cl)CC1	159523147	PRKLGULYPCZEDE-UHFFFAOYSA-N	312.801	1.555	70	40	DDIB	
CC(=O)NC1CCC(NC[C@H](O)CN2CCC(C)CC2)CC1	161433183	KFLKUTNXJNLKEI-JCYILVPMSA-N	311.470	1.116	70	40	DDIB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(C)CC1	216920850	KNGAEFMABMFAHD-UHFFFAOYSA-N	319.405	1.343	70	40	DDIB	
O=C1CCCN1c1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]	100151108	PRVWEOHSVNSRHJ-UHFFFAOYSA-N	304.711	1.649	70	40	DDIB	
CN(C)C(=O)OCCN1CCC[C@H](c2nncn2C2CC2)C1	159394205	TZNLNDCZLYCZLR-LBPRGKRZSA-N	307.398	1.491	70	40	DDIB	
Cc1ccc(OCc2nnnn2C)c(S(=O)(=O)Cl)c1	110749425	KPFFYXLYOIYYLP-UHFFFAOYSA-N	302.743	1.025	70	40	DDIB	
O=C([C@H]1CCOC1)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1	217817003	OYPUHGCLSWOYNN-AAEUAGOBSA-N	305.378	1.765	70	40	DDIB	
COc1ccc(S(=O)(=O)Cl)cc1N1C(=O)CCC1=O	225297949	ZECVXESNHGMCCN-UHFFFAOYSA-N	303.723	1.276	70	40	DDIB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1[C@H]2C=CC[C@H]1CC2	218759378	YCEXBXXCWSYODG-RYUDHWBXSA-N	307.371	1.939	70	40	DDIB	
COc1cccc(OCC(=O)NCC[C@@H](O)C2CCOCC2)c1	217918572	ANQNPZKSUOZYAP-MRXNPFEDSA-N	323.389	1.368	70	40	DDIB	
COc1cccc([C@H]2SCCN2C(=O)N2CCNC2=O)c1	217639115	BKHVJUGRDNNORU-GFCCVEGCSA-N	307.375	1.888	70	40	DDIB	
OC(COCCBr)COCCBr	140477604	KNCZTRBLVUYJHY-UHFFFAOYSA-N	305.994	1.170	70	40	DDIB	
O=S(=O)(O[C@H]([C@H]1CCCO1)C(F)(F)F)C(F)(F)F	100630449	LURXFUQBTOVEFW-RFZPGFLSSA-N	302.192	1.963	70	40	DDIB	in-vitro
Cc1cc(NC(=O)N2CCOCC2)ccc1S(=O)(=O)Cl	95697899	OBSUQDWTUHKBFE-UHFFFAOYSA-N	318.782	1.787	70	40	DDIB	
O=C(c1ccco1)N1Cc2cnc(N3CCOCC3)nc2C1	217605650	GSPGHLKJVSYYOY-UHFFFAOYSA-N	300.318	1.062	70	40	DDIB	
Cn1nnnc1CSc1ccc(S(=O)(=O)Cl)cc1	110749325	VJBSVENVWWUSRC-UHFFFAOYSA-N	304.784	1.430	70	40	DDIB	
Cc1c(S(=O)(=O)Cl)cnn1Cc1nnc2n1CCCC2	59211825	BEABPXYJIHMWSK-UHFFFAOYSA-N	315.786	1.095	70	40	DDIB	
CN1CCN(C(=O)Cc2noc(-c3ccccc3F)n2)CC1	216845039	UTTKJANYJFWBCM-UHFFFAOYSA-N	304.325	1.192	70	40	DDIB	
CCc1cc(S(=O)(=O)Cl)ccc1OCC(=O)N(C)C	100857836	LEIDYRIFJCTMIF-UHFFFAOYSA-N	305.783	1.644	70	40	DDIB	
CN(C)S(=O)(=O)c1ccc(CCS(=O)(=O)Cl)cc1	100647356	QWKCEFUTHYJYSZ-UHFFFAOYSA-N	311.812	1.048	70	40	DDIB	
Cc1cc(OC2CN(C(=O)/C=C/c3ccccc3)C2)cc(=O)n1C	217754853	CIWNBYKNKCKTLH-CMDGGOBGSA-N	324.380	1.997	70	40	DDIB	
CCC(=O)N1CCC[C@H](c2nnc(-c3cnc(C)nc3)o2)C1	216658152	XUQLRSDURYCLJL-NSHDSACASA-N	301.350	1.951	70	40	DDIB	
Cc1noc(-c2cn(CCNC(=O)c3ccc(C)s3)nn2)n1	217467205	LETFGTRBSWLUTD-UHFFFAOYSA-N	318.362	1.436	70	40	DDIB	
O=C(Cc1ccsc1)N1CC[C@H](N2C(=O)CSC2=O)C1	217786881	KOOPFHBIJQXHIT-JTQLQIEISA-N	310.400	1.587	70	40	DDIB	
Cc1ncncc1-c1nnc([C@H]2CCCN(C(=O)C3CC3)C2)o1	216664623	VRGKGNZSLPQOKK-LBPRGKRZSA-N	313.361	1.951	70	40	DDIB	
O=C(NCc1ccc(Cl)cc1)N1CC(N2C(=O)CCC2=O)C1	217717269	RXGGGEKXGUACOR-UHFFFAOYSA-N	321.764	1.383	70	40	DDIB	
Cc1nnc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)s1	217984661	RTMHUIFZEMLHNO-AOOOYVTPSA-N	307.383	1.278	70	40	DDIB	
Cc1cc(N2CCC[C@@H]2CN2CCOCC2)nc(C2CC2)n1	160411571	FMPWFDMTKYRDLL-OAHLLOKOSA-N	302.422	1.963	70	40	DDIB	
COCc1c(S(=O)(=O)Cl)cnn1CCC(F)(F)F	408716851	RURBBHUGYCVGBV-UHFFFAOYSA-N	306.693	1.909	70	40	DDIB	
Cc1ccc(S(=O)(=O)NCC[C@@H](O)C2CCOCC2)s1	217923392	RJVYLOBYVKKVTN-GFCCVEGCSA-N	319.448	1.512	70	40	DDIB	
O=C(c1cc(C2CC2)on1)N1CC(N2C(=O)CSC2=O)C1	217744076	DVPBXDNMXOCGFM-UHFFFAOYSA-N	307.331	1.072	70	40	DDIB	
Cc1nn(CC(=O)N2CCCC2)c(C)c1S(=O)(=O)Cl	103603734	KPHVBLPEZFDBAO-UHFFFAOYSA-N	305.787	1.050	70	40	DDIB	
N#CC1(NS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)CCC1	97977127	LVKBPVAUZJAJFI-UHFFFAOYSA-N	318.351	1.069	70	40	DDIB	
C[C@@H]1CCCCN1C(=O)c1ccc[n+]([O-])c1S(=O)(=O)Cl	218814321	AKARIKZWCLAABF-SECBINFHSA-N	318.782	1.262	70	40	DDIB	
Cn1cc(C(=O)NC[C@@](C)(O)c2cc3ccccc3o2)nn1	217993448	DIFVEIMSMODXTN-OAHLLOKOSA-N	300.318	1.199	70	40	DDIB	
C[C@@H](NC(=O)[C@H]1CCCN(C)C1)c1ccc(S(C)(=O)=O)cc1	216919416	NLMNCVZOAFRRHS-OCCSQVGLSA-N	324.446	1.609	70	40	DDIB	
CCOC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)Cl	103583549	KGOFTCBOBYQOAK-UHFFFAOYSA-N	322.766	1.737	70	40	DDIB	
CCn1cc(S(=O)(=O)Cl)c(COCC(F)(F)F)n1	408716964	UAMFADUNRIDAHW-UHFFFAOYSA-N	306.693	1.909	70	40	DDIB	
O=C(CN1C(=O)CCC1=O)NCC1(c2ccsc2)CCCC1	217480538	GHSRCUJNUMGNDY-UHFFFAOYSA-N	320.414	1.825	70	40	DDIB	
CCOC[C@@]1(C(N)=S)C[C@H]1S(=O)(=O)c1ccc(C)cc1	217994608	VENYPYDYIDTIBM-OCCSQVGLSA-N	313.444	1.850	70	40	DDIB	
O=C(c1ccoc1)N1Cc2cnc(N3CCOCC3)nc2C1	217615048	UCGSDLNUAMUSEC-UHFFFAOYSA-N	300.318	1.062	70	40	DDIB	
N=C(N)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	217359903	QUJOOJFBWZVAQN-SECBINFHSA-N	301.799	1.677	70	40	DDIB	
CCN1C(=O)CS[C@H]1c1cn(Cc2cccc(OC)c2)nn1	216754461	CYDNRPAOSFNOPE-HNNXBMFYSA-N	318.402	1.929	70	40	DDIB	
O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccnc1	218240707	UUISUQDISXATBF-UHFFFAOYSA-N	322.390	1.506	70	40	DDIB	
Cc1cc(S(=O)(=O)Cl)ccc1OCC(=O)N1CCCC1	100010218	QXRIDDWBVOFMJQ-UHFFFAOYSA-N	317.794	1.924	70	40	DDIB	
O=S(=O)(Cl)c1ccc(S(=O)(=O)N2CCCCC2)cc1	100522546	JWZLPLIHIUJEDU-UHFFFAOYSA-N	323.823	1.789	70	40	DDIB	
Cc1cccc(CC(=O)N2CC[C@@H](N3C(=O)CSC3=O)C2)c1	217780978	CQYXOOXUEXCVMN-CYBMUJFWSA-N	318.398	1.834	70	40	DDIB	
O=S(=O)(F)c1ccc(S(=O)(=O)Nc2nccs2)cc1	97977119	OFIREUWARUXUIY-UHFFFAOYSA-N	322.364	1.602	70	40	DDIB	
O=S(=O)(Cl)CCCN1CCN(c2ccccc2)CC1	110752826	HMJJTCGFSHNMMZ-UHFFFAOYSA-N	302.827	1.767	70	40	DDIB	
Cc1cc(OC2CN(C(=O)c3ccccc3F)C2)cc(=O)o1	217750881	MDAFLXGTALUEON-UHFFFAOYSA-N	303.289	1.991	70	40	DDIB	
CCc1nnc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)s1	217991516	XKVDTHQHKPTILZ-AOOOYVTPSA-N	321.410	1.532	70	40	DDIB	
COc1ccccc1OCc1nc2c(c(=O)[nH]1)CN(C)CC2	216845371	ABVXKGFYEVQABY-UHFFFAOYSA-N	301.346	1.345	70	40	DDIB	
O=C1CCCNC(=O)N1c1ccc(S(=O)(=O)Cl)cc1	100503983	BCNPZZCYCRCFCW-UHFFFAOYSA-N	302.739	1.451	70	40	DDIB	
O=C(NCc1ccccn1)[C@H]1CC[C@H](Cn2cnnn2)CC1	217994547	RUICSYVWILOOML-BETUJISGSA-N	300.366	1.191	70	40	DDIB	
CC[C@@H]1C(=O)N(CCS(=O)(=O)F)C(=O)N1c1ccccc1	101460546	ZCOWDRYUGZEGPM-LLVKDONJSA-N	314.338	1.533	70	40	DDIB	
CCOC(=O)c1cnn(-c2ccccn2)c1S(=O)(=O)Cl	112360355	KMNYFZNLUOFNPX-UHFFFAOYSA-N	315.738	1.372	70	40	DDIB