smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCN1CCN(c2ccc(Cl)cc2NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1	514387677	IFJJMRIUYBEBQT-UHFFFAOYSA-N	516.067	3.393	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCOc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514395637	PHMXEDNCQTYWND-AUSIDOKSSA-N	569.709	3.273	30	20	KGED	
C=CCn1c(SCC(=O)N(CCCC)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514291973	JUWHIBCXIAIPFJ-OAQYLSRUSA-N	583.802	3.070	30	20	KGED	
CCCn1c(CCC(=O)Nc2sc3c(c2C#N)CCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	514292778	MUCBTCVMOOCRID-UHFFFAOYSA-N	527.672	3.460	30	20	KGED	
C=CCn1c(SC[C@@H](O)COc2ccc(CCC(C)=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514388357	XMZUSDBMKCHQSV-DEOSSOPVSA-N	586.736	3.206	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514395205	FNISZXGLMFVNIN-KRWDZBQOSA-N	548.716	3.345	30	20	KGED	
COc1nc(Nc2nccc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C)C[C@H]1C	2048534680	ZYYSJDLMODJVDG-KYTVRQNUSA-N	622.677	3.299	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514395261	GMTBLZZOJXVLFJ-HXUWFJFHSA-N	596.735	3.398	30	20	KGED	
CCOCCCn1c(=C(C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)sc(=Cc2ccc3ncccc3c2)c1=O	514380418	KKYZSQGYELFSHE-WMZHIEFXSA-N	504.656	3.083	30	20	KGED	
CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(Br)c2)c(=O)n1C[C@H]1CCCO1	514298226	XKGMJXIABUAZCI-CYBMUJFWSA-N	570.303	3.438	30	20	KGED	
C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514375622	TUJMGDQTLIRMQW-HSZRJFAPSA-N	504.682	3.308	30	20	KGED	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CCCCC)c3c(O)nc(=O)n(CCCC)c3N)nnc12	514403536	MGAUWUAIDBFDQJ-UHFFFAOYSA-N	566.688	3.190	30	20	KGED	
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514402465	JNNWQCSTLGJZKZ-UHFFFAOYSA-N	660.844	3.366	30	20	KGED	
C=CCn1c(SCC(=O)N(CCOC)c2c(O)nc(=O)n(CC(C)C)c2N)nnc1-c1ccc(Cl)cc1	514375224	MVKZWDZPSATHPP-UHFFFAOYSA-N	548.069	3.057	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514374942	ILNWMVDTIYWABZ-NRFANRHFSA-N	598.751	3.004	30	20	KGED	
CCCCN1C(=O)CC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H]1c1ccc(OC)cc1	514382098	GGJIFDWVMVXKJM-RPLLCQBOSA-N	538.670	3.180	30	20	KGED	
O=C(/C(=C(/S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[n+]1ccccc1)c1ccc(F)cc1	20860080	YOHKLFVVBDZRAO-UHFFFAOYSA-O	500.597	3.185	30	20	KGED	
C=CCN(C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)c1ccccc1	514403305	YBFSEVVWUDTCSV-UHFFFAOYSA-N	514.604	3.051	30	20	KGED	
C=CCn1c(SCC(=O)N(CCOC)[C@H]2CCS(=O)(=O)C2)nc2scc(-c3ccc(C)cc3)c2c1=O	514404055	XBTZQHNCUSVIRW-IBGZPJMESA-N	547.724	3.374	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)N2CCC(C(=O)OCC)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514293747	WPMKOAZGENIHDW-IBGZPJMESA-N	563.746	3.444	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccoc1C	514293025	QZSDELFPYAEUIZ-GOSISDBHSA-N	531.660	3.481	30	20	KGED	
CCCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1	514390673	AHXUFFHUYQKYRM-HXUWFJFHSA-N	510.641	3.165	30	20	KGED	
O=BON(B(O)O)c1nccc(Oc2ccc3c(C(O)=Nc4cccc(C(F)(F)F)c4)cccc3n2)n1	328578729	ULTKBTDAEZTGHN-UHFFFAOYSA-N	510.990	3.144	30	20	KGED	
C=CCn1c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nnc1[C@H]1COc2ccccc2O1	514376357	JFXXPFLMGAGSFT-SIKLNZKXSA-N	532.688	3.417	30	20	KGED	
C[C@H]1CCc2c(sc(NC(=O)CCN3CCN(S(=O)(=O)c4cc5c(cc4Cl)NC(=O)CO5)CC3)c2C#N)C1	514394174	HPPBCWMXABYGCC-HNNXBMFYSA-N	578.116	3.064	30	20	KGED	
C=CCn1c(SC[C@H](O)COc2ccc(OCC)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514404145	ZZXCYGHXVYZXKD-OAQYLSRUSA-N	560.698	3.083	30	20	KGED	
CCOC(=O)c1ccc(C#N)c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1	514393893	AQVWPBIJTKBFMA-MRXNPFEDSA-N	502.618	3.424	30	20	KGED	
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)nnc1-c1ccccc1OC	514374427	CANVAXFNNBJQHW-UHFFFAOYSA-N	598.751	3.492	30	20	KGED	
Cc1c(C#N)c(SCC(=O)N(CC(C)C)c2c(O)nc(=O)n(Cc3ccccc3)c2N)nc2c1CCC2	514386390	NFGAPJWAYWNDAA-UHFFFAOYSA-N	518.643	3.425	30	20	KGED	
CCCCn1c(N)c(N(CCOC)C(=O)[C@H](C)Sc2nc(C)cc(C(F)(F)F)c2C#N)c(O)nc1=O	514395592	OEAPRPZQABNBQI-ZDUSSCGKSA-N	528.557	3.085	30	20	KGED	
CCOCCCn1c(=C(C#N)c2nnc3n2CCCCC3)sc(=Cc2ccccc2OC(F)(F)F)c1=O	514390276	DTQIURVTTXAZPF-UHFFFAOYSA-N	533.576	3.104	30	20	KGED	
CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2cc(Br)c(O)c(Br)c2)c(=O)n1C[C@@H]1CCCO1	514298227	XKGMJXIABUAZCI-ZDUSSCGKSA-N	570.303	3.438	30	20	KGED	
CCc1cccc(CC)c1NC(=O)C(C#N)=c1sc(=Cc2cc(Br)ccc2OC)c(=O)n1CCN1CCOCC1	514382033	ZCJINMLQCKHGRM-UHFFFAOYSA-N	625.589	3.280	30	20	KGED	
CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NCC(=O)N[C@@](C)(C#N)C(C)C)cc1	514388063	OIZLIZLFLGATHH-SANMLTNESA-N	530.647	3.365	30	20	KGED	
Cn1c(CCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	514394255	LALKQURBYVCXJT-UHFFFAOYSA-N	548.713	3.287	30	20	KGED	
COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1	514294888	CYIZCRQMIZMYFB-OYRHEFFESA-N	510.660	3.191	30	20	KGED	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCc2ccccc2)cc1	2048532324	ACHKPXYSFNUERM-UHFFFAOYSA-N	570.701	3.017	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccoc1C	514293027	QZSDELFPYAEUIZ-SFHVURJKSA-N	531.660	3.481	30	20	KGED	
CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)n1	514394837	UKFBZNYMYIRFSX-UHFFFAOYSA-N	518.617	3.044	30	20	KGED	
Cc1c(C#N)c(NC(=O)CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)n(-c2ccccc2)c1C	514393825	LZTMDFDLPGITEH-NRFANRHFSA-N	521.647	3.304	30	20	KGED	
CCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2CCCOC)nc2cc(S(N)(=O)=O)ccc21	514389399	FVEGUIDBODSLRU-UHFFFAOYSA-N	518.665	3.151	30	20	KGED	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc(C#N)c1=O	514293763	WZNDMHKMNVVCDX-XQQXVUDOSA-N	509.578	3.446	30	20	KGED	
N#CCc1ccc(OC[C@H](O)CN2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1	514393925	BHEPZUYCDBKAOL-OAQYLSRUSA-N	501.509	3.379	30	20	KGED	
C=CCn1c(SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)nnc1-c1ccc(Cl)cc1Cl	514385072	ZEAYTBQJKUUNIE-UHFFFAOYSA-N	523.490	3.297	30	20	KGED	
C=CCn1c(SCC(=O)N(CC)CC(=O)NCc2cccs2)nc2sc3c(c2c1=O)CCC3	514405386	VCJIKMJTGQMARX-UHFFFAOYSA-N	502.687	3.451	30	20	KGED	
N=C1C=CC2=C(S(=O)(=O)O)C=CC(=O)C2=C1NNc1ccc(-c2ccc(NNC3=C4C(=O)C=CC(S(=O)(=O)O)=C4C=CC3=N)cc2)cc1	162019685	GLDFCSUQWSJQAJ-UHFFFAOYSA-N	684.712	3.436	30	20	KGED	
C=CCn1c(SCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CCC)nnc1C1CC1	514296333	HOJAQFFBKVKTET-UHFFFAOYSA-N	502.666	3.414	30	20	KGED	
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@@H](O)C[C@@]12C	1775937537	UTCCROAABALSPM-XGDRYVRQSA-N	616.792	3.092	30	20	KGED	
CCCc1ccc(C(=O)C(C#N)=c2sc(=Cc3cc(C(=O)OC)c(C)o3)c(=O)n2C[C@@H]2CCCO2)cc1	514390696	SXDGQDSCVCUADJ-FQEVSTJZSA-N	520.607	3.115	30	20	KGED	
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)ON1C(=O)CCC1=O)OCC1c2ccccc2-c2ccccc21	100226496	SUAHYEFZOWZLGS-DEOSSOPVSA-N	500.507	3.449	30	20	KGED	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	514388882	UPAZDBWYLSFKHW-UHFFFAOYSA-N	560.698	3.171	30	20	KGED	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCCC2)c1	514380359	IJCOTDJFZJAOLO-UHFFFAOYSA-N	520.677	3.034	30	20	KGED	
CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)N(C)C	514388253	MOJAWMHGXXVEJL-JXFKEZNVSA-N	506.076	3.267	30	20	KGED	
CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccccc3Cl)o2)c(=O)n1CCCOCC	514381564	JHDKDEPEUCKUPF-UHFFFAOYSA-N	544.073	3.296	30	20	KGED	
COc1ccc(-c2ccc(C=c3sc(=C(C#N)C(=O)C(C)(C)C)n(C[C@H]4CCCO4)c3=O)o2)c([N+](=O)[O-])c1	514385050	YGAPZZQRCDXVTM-GOSISDBHSA-N	537.594	3.384	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3	514388835	SOKHDGGWMGVBAP-JKSUJKDBSA-N	546.740	3.256	30	20	KGED	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O	514389571	KASJZPKNIFOGQF-UHFFFAOYSA-N	538.674	3.500	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)N(CC)CC(=C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514395273	GTHJLXGMLPYATI-IBGZPJMESA-N	519.693	3.057	30	20	KGED	
N#Cc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)CNC(=O)c2cccs2)CC3)c1Cl	1821406978	FOVVUMQNZGOOOY-ZDUSSCGKSA-N	500.005	3.385	30	20	KGED	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCc2ccccc2)cc1	2048532408	LIXNLTAASAGPCK-UHFFFAOYSA-N	658.807	3.050	30	20	KGED	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(CCC#N)CCC#N)n2CC(C)C)c1	514375405	OXBIPBHFZICRGN-UHFFFAOYSA-N	531.708	3.380	30	20	KGED	
C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	1775937561	UFIFFDILGAASQL-IHHNZWMPSA-N	528.642	3.231	30	20	KGED	
COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1	514294889	CYIZCRQMIZMYFB-SFTDATJTSA-N	510.660	3.191	30	20	KGED	
CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)CCc2c(C)nc(O)c(C#N)c2C)CC1	514299167	BDJJLKMGJASQQS-UHFFFAOYSA-N	542.706	3.019	30	20	KGED	
Cc1c(C#N)c(NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)n(C2CCCC2)c1C	514393238	UBSXQKHVBIGIQT-UHFFFAOYSA-N	503.650	3.238	30	20	KGED	
CCOc1ccc(N/C(S)=C(/C(O)=C2C=CC(=NS(C)(=O)=O)C=C2)[n+]2cccc(CO)c2)cc1	728556752	XRQVYKYFRLMVOQ-UHFFFAOYSA-O	500.622	3.372	30	20	KGED	
CCOCCCn1c(=C(C#N)C(=O)N[C@H]2CCCC[C@@H]2C)sc(=Cc2ccc3ncccc3c2)c1=O	514380417	KKYZSQGYELFSHE-CVDCTZTESA-N	504.656	3.083	30	20	KGED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)CC2)cc1	514387116	BXGHBMHZHFXULX-UHFFFAOYSA-N	505.015	3.096	30	20	KGED	
N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1sc(=Cc2ccccc2OC(F)F)c(=O)n1C[C@H]1CCCO1	514297841	SSKOFASXOPXQPN-JOCHJYFZSA-N	644.722	3.007	30	20	KGED	
C=CCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514403097	HZDJLXHGSRSAEX-RTBURBONSA-N	519.693	3.034	30	20	KGED	
C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O	1775937562	UFIFFDILGAASQL-ZIHIUAMUSA-N	528.642	3.231	30	20	KGED	
CCn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	514293986	VLYZKTZTLLRNMU-SBUREZEXSA-N	504.682	3.285	30	20	KGED	
CCOC(=O)c1ccc(C#N)c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1	514393890	AQVWPBIJTKBFMA-INIZCTEOSA-N	502.618	3.424	30	20	KGED	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)N(CC)CC)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514290761	ANBPWUYGYKVEFX-UHFFFAOYSA-N	598.751	3.365	30	20	KGED	
C=CCn1c(SCC(=O)N(CCCC)c2c(O)nc(=O)n(CCC)c2N)nnc1-c1ccc(F)cc1	514293122	SHBXNIVRRAUBPP-UHFFFAOYSA-N	515.615	3.450	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3	514388833	SOKHDGGWMGVBAP-HOTGVXAUSA-N	546.740	3.256	30	20	KGED	
CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	514388042	TXGMNVUZMPHFKC-UHFFFAOYSA-N	575.757	3.474	30	20	KGED	
Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1	514299062	CWEUSCJZDVNPPM-AWEZNQCLSA-N	514.551	3.421	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	514388834	SOKHDGGWMGVBAP-HZPDHXFCSA-N	546.740	3.256	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514375037	KHJDJMIDOUYXGD-OAQYLSRUSA-N	612.778	3.292	30	20	KGED	
N#Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	514384573	QJXXFUIQESKIKZ-UHFFFAOYSA-N	528.700	3.233	30	20	KGED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2cc(OC)c(OCc3ccccc3)c(OC)c2)c(=O)n1CCCOCC	514388153	POGHSIOTIKIMAB-UHFFFAOYSA-N	579.719	3.352	30	20	KGED	
CCCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1	514390671	AHXUFFHUYQKYRM-FQEVSTJZSA-N	510.641	3.165	30	20	KGED	
C=CCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514291816	ITJHVXIVSMKYJQ-UHFFFAOYSA-N	557.702	3.194	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)N2CCC(C(=O)OCC)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514293748	WPMKOAZGENIHDW-LJQANCHMSA-N	563.746	3.444	30	20	KGED	
COc1cc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(CC(C)C)c2=O)ccc1OC(F)F	514381761	RAACYSWLYMMGLG-UHFFFAOYSA-N	515.586	3.045	30	20	KGED	
CCOc1ccc(C(=O)/C(=C(/S)Nc2cccc(S(=O)(=O)N(C)C)c2)[n+]2cccc(O)c2)cc1	22727930	FYQCGZRMUOJDJH-UHFFFAOYSA-O	500.622	3.380	30	20	KGED	
N#Cc1ccnc(N2CCN(c3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cn3)CC2)c1	514401761	DCWFKDYSBDTGTQ-UHFFFAOYSA-N	502.644	3.318	30	20	KGED	
CCN(CC)S(=O)(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)ccc1Cl	514388246	MIXDSPXFWROEDI-UHFFFAOYSA-N	539.079	3.282	30	20	KGED	
CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NCC(=O)N[C@](C)(C#N)C(C)C)cc1	514388061	OIZLIZLFLGATHH-AREMUKBSSA-N	530.647	3.365	30	20	KGED	
CCCCn1c(CCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21	514390572	PAKDWBUWLAGHCD-UHFFFAOYSA-N	536.702	3.235	30	20	KGED	
C=CCn1c(SCC(=O)N2CCC[C@H](C(=O)OCC)C2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514374653	FMFGKNCEOPXSHU-FQEVSTJZSA-N	549.719	3.055	30	20	KGED	
C=CCn1c(SCC(=O)N(CC(C)C)c2c(O)nc(=O)n(CC(C)C)c2N)nnc1-c1ccccc1OC	514375349	OVVHSZFJPIXUDY-UHFFFAOYSA-N	541.678	3.422	30	20	KGED	
CCc1cccc(CC)c1NC(=O)C(C#N)=c1sc(=Cc2ccc(SC)cc2)c(=O)n1CCN1CCOCC1	514381588	JZCJXQJNEMKFAP-UHFFFAOYSA-N	562.761	3.230	30	20	KGED	
C=CCn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1[C@H]1COc2ccccc2O1	514376355	JFXXPFLMGAGSFT-DENIHFKCSA-N	532.688	3.417	30	20	KGED	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1	514384805	XRFLDOAMOZIABH-UHFFFAOYSA-N	550.603	3.123	30	20	KGED	
CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c(=O)n1CCN1CCOCC1	514300674	PWVIJIDUOCTAAB-UHFFFAOYSA-N	571.055	3.182	30	20	KGED	
Cc1sc2nc(CS[C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc(O)c2c1C	514376846	IPRPRCUGTRLIRV-MRXNPFEDSA-N	531.685	3.040	30	20	KGED	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N1CCN(Cc2cc(OC)c(OC)cc2C)CC1	514387052	AOFHJZMCHMHJQF-UHFFFAOYSA-N	542.750	3.255	30	20	KGED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)CC2)cc1	514388838	SSHNPEQRGLWZKQ-UHFFFAOYSA-N	511.629	3.044	30	20	KGED	
C=CCOc1ccccc1CN(C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1ccc2c(c1)OCCO2	514388295	NGIPTOPGSUVJPW-FQEVSTJZSA-N	584.720	3.454	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514299957	MCXXHCDHNSCVKM-HWWKNPRSSA-N	614.794	3.427	30	20	KGED	
Cc1c(C#N)c(NC(=O)CSc2nnc(N3CCOCC3)n2C[C@H]2CCCO2)n(-c2ccccc2)c1C	514393826	LZTMDFDLPGITEH-OAQYLSRUSA-N	521.647	3.304	30	20	KGED	
Cc1c(C#N)c(NC(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)n(Cc2ccc(F)cc2)c1C	514402782	NFEBYDJQZPFSGL-SFHVURJKSA-N	530.651	3.001	30	20	KGED	
N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1sc(=Cc2ccc(OC(F)F)cc2)c(=O)n1C[C@@H]1CCCO1	514380724	OEWCDONYDWXFNB-QHCPKHFHSA-N	644.722	3.007	30	20	KGED	
C=CCn1c(SCC(=O)N(CCOC)[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3ccc(C)cc3)c2c1=O	514404056	XBTZQHNCUSVIRW-LJQANCHMSA-N	547.724	3.374	30	20	KGED	
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2CCCOC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	514389849	OYQGKLKLPNZUNS-UHFFFAOYSA-N	574.729	3.134	30	20	KGED	
CCCc1ccc(C(=O)C(C#N)=c2sc(=Cc3cc(C(=O)OC)c(C)o3)c(=O)n2C[C@H]2CCCO2)cc1	514390698	SXDGQDSCVCUADJ-HXUWFJFHSA-N	520.607	3.115	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514374333	ANMYQDSFXQMUCO-QFIPXVFZSA-N	660.844	3.446	30	20	KGED	
C=CCn1c(SCC(=O)N(CCOC)c2c(O)nc(=O)n(CC(C)C)c2N)nnc1-c1ccc(Br)cc1	514375448	QJYPUKTVGMLIMH-UHFFFAOYSA-N	592.520	3.166	30	20	KGED	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1cc(Cl)ccc1C#N	514297401	TYQUMIWFRMSDNZ-UHFFFAOYSA-N	506.028	3.129	30	20	KGED	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1ccccc1SCC#N	514299093	DHMHUMSYNFKMFU-UHFFFAOYSA-N	517.677	3.220	30	20	KGED	
C=CCN(Cc1cccs1)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	514300273	MZFSAJKKVQHZHK-UHFFFAOYSA-N	534.660	3.108	30	20	KGED	
CCCCn1c(N)c(N(CCOC)C(=O)[C@@H](C)Sc2nc(C)cc(C(F)(F)F)c2C#N)c(O)nc1=O	514395591	OEAPRPZQABNBQI-CYBMUJFWSA-N	528.557	3.085	30	20	KGED	
CCOCCCn1c(=C(C#N)C(=O)N[C@H]2CCCC[C@H]2C)sc(=Cc2cc(Br)c(O)c(OC)c2)c1=O	514381646	MRUSENVVMAWIKN-UZLBHIALSA-N	578.529	3.011	30	20	KGED	
CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)N(C)C	514388255	MOJAWMHGXXVEJL-OXQOHEQNSA-N	506.076	3.267	30	20	KGED	
C=CCn1c(SCC(=O)N2CCC[C@@H](C(=O)OCC)C2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514374655	FMFGKNCEOPXSHU-HXUWFJFHSA-N	549.719	3.055	30	20	KGED	
C=CCn1c(SC[C@H](O)COc2ccc(C)cc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514401290	SAKCMKYHKTUXNO-JOCHJYFZSA-N	544.699	3.301	30	20	KGED	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc(C#N)c1=O	514293761	WZNDMHKMNVVCDX-KEXUJGGDSA-N	509.578	3.446	30	20	KGED	
C=CCN(C(=O)CCC(=O)N(CCOC)c1c(O)nc(=O)n(CC(C)C)c1N)c1nc(-c2ccccc2)cs1	514296095	PBDGSFWIYUKYQL-UHFFFAOYSA-N	554.673	3.289	30	20	KGED	
CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)CC2)c([N+](=O)[O-])c1	514295066	GDHGNTNEPKAONG-UHFFFAOYSA-N	568.700	3.058	30	20	KGED	
C=CCn1c(SCC(=O)N(c2c(O)nc(=O)n(CCCC)c2N)C2CCCC2)nnc1-c1ccncc1	514385871	XNXZLMQKSUFCBQ-UHFFFAOYSA-N	524.651	3.239	30	20	KGED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)cc1	514386838	FCOPPIPBKLHEHJ-UHFFFAOYSA-N	522.549	3.453	30	20	KGED	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCCO2	514391643	NZMHXDBEDOHYAM-UHFFFAOYSA-N	500.625	3.094	30	20	KGED	
C[C@@H](Sc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1)C(=O)N(C)CCC#N	514389118	ZLBYBZQJSDUTGB-GOSISDBHSA-N	511.673	3.310	30	20	KGED	
N#Cc1ccc(C(=O)Nc2nc3c(s2)C[C@H](NC(=O)CNC(=O)c2cccs2)CC3)c(Cl)c1	1823673672	PPNJDPMPPDYSTE-CYBMUJFWSA-N	500.005	3.385	30	20	KGED	
N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1sc(=Cc2ccc(OC(F)F)cc2)c(=O)n1C[C@H]1CCCO1	514380723	OEWCDONYDWXFNB-HSZRJFAPSA-N	644.722	3.007	30	20	KGED	
C[C@H]1CCc2c(sc(NC(=O)CCc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4n3C)c2C#N)C1	514303446	NHOOOVNYUFXBIY-INIZCTEOSA-N	527.672	3.223	30	20	KGED	
C[C@@H]1CCc2c(sc(NC(=O)CCN3CCN(c4ccc(S(C)(=O)=O)cc4[N+](=O)[O-])CC3)c2C#N)C1	514404512	GFVBZGISERHEGU-MRXNPFEDSA-N	531.660	3.207	30	20	KGED	
CCOCCCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccc(OC)c(OCc3ccccc3)c2)c1=O	514296575	JEXJVFBRCSJHJN-UHFFFAOYSA-N	547.677	3.049	30	20	KGED	
Cc1c(C#N)c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nc2c1CCC2	514299810	IZEPTFRLBBCMTE-UHFFFAOYSA-N	507.037	3.156	30	20	KGED	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1	514390074	XBDWSHUECIGKQF-IBGZPJMESA-N	555.495	3.459	30	20	KGED	
CCn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	514293980	VLYZKTZTLLRNMU-GAJHUEQPSA-N	504.682	3.285	30	20	KGED	
C=CCn1c(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)nc2sc3c(c2c1=O)CCC3	514389769	MDMOGRYPWKZIPY-UHFFFAOYSA-N	509.700	3.261	30	20	KGED	
Cn1c(=O)c2c(SCC(=O)N(CCC#N)c3cccc(Cl)c3)nc(C(C)(C)C)nc2n(C)c1=O	514377168	ZORCXAOTHFTTJR-UHFFFAOYSA-N	501.012	3.017	30	20	KGED	
C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514375363	PCBROCGWYQXQRG-UHFFFAOYSA-N	559.714	3.192	30	20	KGED	
CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2ccc(OCC)c(S(=O)(=O)N(CC)CC)c2)n1	514394631	PXBNFFHXSUQSQL-UHFFFAOYSA-N	520.633	3.290	30	20	KGED	
CC(=O)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1	514392326	VBYQVTLTUGPWPK-QGZVFWFLSA-N	514.673	3.282	30	20	KGED	
N#CCSc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	514303805	ZQZWMXOGWMDYDZ-UHFFFAOYSA-N	529.688	3.364	30	20	KGED	
CCn1c(SC[C@H](O)COc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	514295918	GOFCBYNLOGEPJE-HXUWFJFHSA-N	513.645	3.153	30	20	KGED	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	514403551	MSDZMGBZAIIUHC-UHFFFAOYSA-N	508.518	3.045	30	20	KGED	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@](O)(C(=O)NCc2cc(-c3ccccn3)no2)[C@@H]1C)C4=O	725325612	GYGZYKUCBNNSGF-MAFQZWSOSA-N	940.016	3.456	30	20	KGED	
CCOC(=O)c1sc2[nH]c(CSCCC(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)nc(=O)c2c1C	514296802	QIFFONQLMAYVOV-UHFFFAOYSA-N	539.683	3.309	30	20	KGED	
C=CCn1c(SCc2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514292535	NKISFMWUEFPKTD-UHFFFAOYSA-N	631.806	3.351	30	20	KGED	
C=CCn1c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nnc1[C@@H]1COc2ccccc2O1	514376358	JFXXPFLMGAGSFT-UGKGYDQZSA-N	532.688	3.417	30	20	KGED	
C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1)c1nc2c(s1)CCCC2	514294128	ZAFURYOAJFOSKT-UHFFFAOYSA-N	503.646	3.428	30	20	KGED	
C=CCn1c(SCC(=O)N(CCCC)c2c(O)nc(=O)n(CCC)c2N)nc2sc3c(c2c1=O)CCC3	514303865	PYJHAKFVZCMHBB-UHFFFAOYSA-N	544.703	3.313	30	20	KGED	
CC(C)[C@](C)(C#N)NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1	514382319	JGBSURLZHQXTCB-DEOSSOPVSA-N	504.584	3.105	30	20	KGED	
C[C@H]1CCc2c(sc(NC(=O)CCN3CCN(c4ccc(S(C)(=O)=O)cc4[N+](=O)[O-])CC3)c2C#N)C1	514404511	GFVBZGISERHEGU-INIZCTEOSA-N	531.660	3.207	30	20	KGED	
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(CC)c1c(O)nc(=O)n(CCCC)c1N	514385812	VQNYDIFLMRZDFX-UHFFFAOYSA-N	548.069	3.486	30	20	KGED	
CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	514379617	BEUTTWAHSIPGGE-QFIPXVFZSA-N	551.532	3.065	30	20	KGED	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1	514389561	JOYXGGZZVHXVLF-UHFFFAOYSA-N	527.626	3.300	30	20	KGED	
C=CCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514403096	HZDJLXHGSRSAEX-OALUTQOASA-N	519.693	3.034	30	20	KGED	
CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)n1	514401919	BRKIPIKOTSHPPO-UHFFFAOYSA-N	532.644	3.434	30	20	KGED	
C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514375625	TUJMGDQTLIRMQW-QHCPKHFHSA-N	504.682	3.308	30	20	KGED	
COc1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(C[C@H]3CCCO3)c2=O)ccc1OCc1ccc(Cl)cc1	514381890	WQDIBVHUVSEDHU-HSZRJFAPSA-N	580.106	3.455	30	20	KGED	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCc2ccccc2)cc1	2048532399	JZRYNAITFJTHLY-UHFFFAOYSA-N	614.754	3.033	30	20	KGED	
CSCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	514379616	BEUTTWAHSIPGGE-JOCHJYFZSA-N	551.532	3.065	30	20	KGED	
CCn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	514293985	VLYZKTZTLLRNMU-HXOBKFHXSA-N	504.682	3.285	30	20	KGED	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc(C#N)c1=O	514293762	WZNDMHKMNVVCDX-KGYLXKDPSA-N	509.578	3.446	30	20	KGED	
Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1	514299066	CWEUSCJZDVNPPM-CQSZACIVSA-N	514.551	3.421	30	20	KGED	
CCOCCCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)c1=O	514298247	XZLRLDDFNKQNQI-UHFFFAOYSA-N	565.667	3.189	30	20	KGED	
C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O	1775937563	UFIFFDILGAASQL-ZXWFVYLFSA-N	528.642	3.231	30	20	KGED	
C=CCOc1ccccc1CN(C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)c1ccc2c(c1)OCCO2	514388296	NGIPTOPGSUVJPW-HXUWFJFHSA-N	584.720	3.454	30	20	KGED	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCc2ccccc2)cc1	2048532343	CFOYJEVSLWXMJV-UHFFFAOYSA-N	790.966	3.100	30	20	KGED	
C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1nc2c(s1)CCCC2	514377278	PWUNHEBUCUVTCX-UHFFFAOYSA-N	503.646	3.413	30	20	KGED	
C=CCn1c(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3	514382735	CBHMNUBKUQMZEZ-MRXNPFEDSA-N	507.703	3.183	30	20	KGED	
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2	2048468045	OXTSYWDBUVRXFF-GDLZYMKVSA-N	526.645	3.202	30	20	KGED	
CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)N(C)C	514388254	MOJAWMHGXXVEJL-OXJNMPFZSA-N	506.076	3.267	30	20	KGED	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)c1	514296856	LHNFMWPYNXTHNW-IBGZPJMESA-N	518.083	3.387	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514299956	MCXXHCDHNSCVKM-HFESIUDZSA-N	614.794	3.427	30	20	KGED	
C=CCN(C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)c1nc2c(s1)CCCC2	514377287	QDLAQEPVNDMJDI-UHFFFAOYSA-N	575.713	3.387	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514395206	FNISZXGLMFVNIN-QGZVFWFLSA-N	548.716	3.345	30	20	KGED	
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@H](O)C[C@]12C	1775937535	UTCCROAABALSPM-HALNNHHBSA-N	616.792	3.092	30	20	KGED	
COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1	514294884	CYIZCRQMIZMYFB-NHCUHLMSSA-N	510.660	3.191	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514374945	ILNWMVDTIYWABZ-OAQYLSRUSA-N	598.751	3.004	30	20	KGED	
C=CCn1c(SC[C@@H](O)COc2ccc(C)cc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514401291	SAKCMKYHKTUXNO-QFIPXVFZSA-N	544.699	3.301	30	20	KGED	
C=CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nnc1-c1cccnc1	514385542	LLSUACKOJAUYOS-UHFFFAOYSA-N	538.699	3.030	30	20	KGED	
C=CCn1c(SCC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	514383586	HEGVXEIRXOMFFD-SQNIBIBYSA-N	551.756	3.056	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514375036	KHJDJMIDOUYXGD-NRFANRHFSA-N	612.778	3.292	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)N[C@H]2CCOc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514395638	PHMXEDNCQTYWND-CVDCTZTESA-N	569.709	3.273	30	20	KGED	
CCCCN1C(=O)CC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H]1c1ccc(OC)cc1	514382100	GGJIFDWVMVXKJM-SQHAQQRYSA-N	538.670	3.180	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)N[C@@H]2CCOc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514395639	PHMXEDNCQTYWND-WMZHIEFXSA-N	569.709	3.273	30	20	KGED	
N#Cc1ccc(CN2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1	514390717	UAMDDFDXYVZXIG-UHFFFAOYSA-N	501.052	3.347	30	20	KGED	
C=CCn1c(SCC(=O)N(CC(C)C)c2c(O)nc(=O)n(CC(C)C)c2N)nnc1-c1ccoc1C	514375837	XKSJVURXLBYKOR-UHFFFAOYSA-N	515.640	3.314	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)N(CC)CC(=C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514395274	GTHJLXGMLPYATI-LJQANCHMSA-N	519.693	3.057	30	20	KGED	
C=CCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	514383229	FEGCRHGEROWARJ-KDURUIRLSA-N	501.630	3.298	30	20	KGED	
CCOc1c(Br)cc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(C[C@@H]3CCCO3)c2=O)cc1OC	514383777	KCBWBWWFDLKGAT-INIZCTEOSA-N	549.487	3.377	30	20	KGED	
Cc1c(C#N)c(NC(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)n(Cc2ccc(F)cc2)c1C	514402781	NFEBYDJQZPFSGL-GOSISDBHSA-N	530.651	3.001	30	20	KGED	
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514293449	UWIHFHPLMYLWJA-UHFFFAOYSA-N	573.697	3.249	30	20	KGED	
C=CCn1c(SCC(=O)NC[C@H]2CN(CC(C)C)CCO2)nnc1-c1ccc(Br)cc1	514385602	NSXRIJXNHFRRPY-IBGZPJMESA-N	508.486	3.459	30	20	KGED	
C=CCn1c(SC[C@@H](O)COc2ccc(OCC)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514404144	ZZXCYGHXVYZXKD-NRFANRHFSA-N	560.698	3.083	30	20	KGED	
CCCCn1c(SC[C@@H](O)COc2ccc(CC#N)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	514386844	FKPBCFHYDOKIJR-NRFANRHFSA-N	544.699	3.455	30	20	KGED	
C=CCn1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514403095	HZDJLXHGSRSAEX-KDURUIRLSA-N	519.693	3.034	30	20	KGED	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NCC(=O)Nc2cc(Cl)ccc2C#N)c1	514297289	RFYIJRUKXNPJJM-UHFFFAOYSA-N	506.028	3.129	30	20	KGED	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)c1	514296859	LHNFMWPYNXTHNW-LJQANCHMSA-N	518.083	3.387	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc3C2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514375709	VJQMAWLKDHZLCJ-FQEVSTJZSA-N	553.710	3.218	30	20	KGED	
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)nnc1-c1ccccc1	514375946	XKGKMQJRTXQYAS-UHFFFAOYSA-N	568.725	3.483	30	20	KGED	
CCOCCCn1c(=C(C#N)C(=O)N[C@H]2CCCC[C@H]2C)sc(=Cc2ccc3ncccc3c2)c1=O	514380419	KKYZSQGYELFSHE-XXBNENTESA-N	504.656	3.083	30	20	KGED	
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@H](O)C[C@@]12C	1775937536	UTCCROAABALSPM-RJORZJNQSA-N	616.792	3.092	30	20	KGED	
CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)n1	514404019	WDHPGBOTLIKOFU-UHFFFAOYSA-N	518.617	3.044	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514374331	ANMYQDSFXQMUCO-JOCHJYFZSA-N	660.844	3.446	30	20	KGED	
CCOCCCn1c(=C(C#N)c2nnc3n2CCCCC3)sc(=Cc2ccc(C(F)(F)F)cc2)c1=O	514297174	OECSGNMPIKBFFC-UHFFFAOYSA-N	517.577	3.224	30	20	KGED	
C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514374933	IIMQALSREVKMRZ-XMMPIXPASA-N	553.710	3.438	30	20	KGED	
COc1ccc(-c2ccc(C=c3sc(=C(C#N)C(=O)C(C)(C)C)n(C[C@@H]4CCCO4)c3=O)o2)c([N+](=O)[O-])c1	514385051	YGAPZZQRCDXVTM-SFHVURJKSA-N	537.594	3.384	30	20	KGED	
C=CCOc1ccccc1CN(C(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc2c(c1)OCO2	514390357	HDWJGHXMZPBXCI-UHFFFAOYSA-N	534.657	3.143	30	20	KGED	
CCCCN1C(=O)CC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H]1c1ccc(OC)cc1	514382097	GGJIFDWVMVXKJM-IGKIAQTJSA-N	538.670	3.180	30	20	KGED	
C=CCn1c(SCC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	514383379	HEGVXEIRXOMFFD-KURKYZTESA-N	551.756	3.056	30	20	KGED	
CCOCCCn1c(=C(C#N)C(=O)N[C@@H]2CCCC[C@H]2C)sc(=Cc2ccc3ncccc3c2)c1=O	514380416	KKYZSQGYELFSHE-AUSIDOKSSA-N	504.656	3.083	30	20	KGED	
Cc1c(C#N)c(NC(=O)CCN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)n(Cc2ccco2)c1C	514403079	RDTBEICQUUAEGD-UHFFFAOYSA-N	527.622	3.482	30	20	KGED	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1	514300219	LTXXXMBMRWYYSF-UHFFFAOYSA-N	531.078	3.102	30	20	KGED	
C[C@H](c1ccccc1)n1c(SCC(=O)N(CCC#N)CCC#N)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514375061	KVQMFYKXYBQBIR-JOCHJYFZSA-N	593.735	3.323	30	20	KGED	
C[C@@H]1CCc2c(sc(NC(=O)CCN3CCN(S(=O)(=O)c4cc5c(cc4Cl)NC(=O)CO5)CC3)c2C#N)C1	514394175	HPPBCWMXABYGCC-OAHLLOKOSA-N	578.116	3.064	30	20	KGED	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1	514389425	GODPJWNVAJATJO-UHFFFAOYSA-N	505.622	3.135	30	20	KGED	
CCCCn1c(SC[C@H](O)COc2ccc(CC#N)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	514386845	FKPBCFHYDOKIJR-OAQYLSRUSA-N	544.699	3.455	30	20	KGED	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc(C#N)c1=O	514293760	WZNDMHKMNVVCDX-GKAYAJSDSA-N	509.578	3.446	30	20	KGED	
C=CCn1c(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3	514382734	CBHMNUBKUQMZEZ-INIZCTEOSA-N	507.703	3.183	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514395260	GMTBLZZOJXVLFJ-FQEVSTJZSA-N	596.735	3.398	30	20	KGED	
C=CCn1c(SCC(=O)N(CCCC)c2c(O)nc(=O)n(CC(C)C)c2N)nc2sccc2c1=O	514290959	BYYIMBQBTFSWGY-UHFFFAOYSA-N	518.665	3.070	30	20	KGED	
C[C@@H]1CCc2c(sc(NC(=O)CCc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4n3C)c2C#N)C1	514303447	NHOOOVNYUFXBIY-MRXNPFEDSA-N	527.672	3.223	30	20	KGED	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC	514391873	RXIOIDUHSVKLIF-UHFFFAOYSA-N	550.751	3.262	30	20	KGED	
C=CCn1c(SCC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CC[C@H](C)C3	514383378	HEGVXEIRXOMFFD-KSZLIROESA-N	551.756	3.056	30	20	KGED	
COc1ccc(Br)cc1C=c1sc(=C(C#N)c2nnc3n2CCCCC3)n(CC(C)C)c1=O	514381822	UTSHGELBGMGTHT-UHFFFAOYSA-N	528.476	3.206	30	20	KGED	
C=CCN(CC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)Cc1ccc(Cl)s1	514304713	XEBQQSGTIHFFCN-UHFFFAOYSA-N	500.042	3.058	30	20	KGED	
C=CCn1c(SCC(=O)N(CCC)CC(=O)Nc2ccccc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514293946	XVVYTVQKYUXPOP-UHFFFAOYSA-N	612.778	3.430	30	20	KGED	
C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O	1775937560	UFIFFDILGAASQL-GIVNRKTKSA-N	528.642	3.231	30	20	KGED	
Cc1cc(C(=O)/C(=C(\S)Nc2cccc(S(=O)(=O)N(C)C)c2)[n+]2ccc(N(C)C)cc2)c(C)[nH]1	23603457	WHDDXTWVYULDQJ-UHFFFAOYSA-O	500.670	3.286	30	20	KGED	
C=C(C)CN(CC)C(=O)CN(c1cccc(S(=O)(=O)N2CCCC2)c1)S(=O)(=O)c1cccs1	514293635	WNIOVNPXERAGDG-UHFFFAOYSA-N	511.691	3.153	30	20	KGED	
C=CCn1c(SCC(=O)NC[C@@H]2CN(CC(C)C)CCO2)nnc1-c1ccc(Br)cc1	514385603	NSXRIJXNHFRRPY-LJQANCHMSA-N	508.486	3.459	30	20	KGED	
N#Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	514383458	DULAYMZQBFTBNJ-UHFFFAOYSA-N	528.700	3.233	30	20	KGED	
COc1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(C[C@@H]3CCCO3)c2=O)ccc1OCc1ccc(Cl)cc1	514381894	WQDIBVHUVSEDHU-QHCPKHFHSA-N	580.106	3.455	30	20	KGED	
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@@H](O)C[C@]12C	1775937538	UTCCROAABALSPM-ZXKBTVIFSA-N	616.792	3.092	30	20	KGED	
C=CCn1c(SCC(=O)N(CCCC)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514291972	JUWHIBCXIAIPFJ-NRFANRHFSA-N	583.802	3.070	30	20	KGED	
Cc1sc2nc(CS[C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc(O)c2c1C	514376845	IPRPRCUGTRLIRV-INIZCTEOSA-N	531.685	3.040	30	20	KGED	
CCOCCCn1c(=C(C#N)C(=O)N[C@@H]2CCCC[C@H]2C)sc(=Cc2cc(Br)c(O)c(OC)c2)c1=O	514381645	MRUSENVVMAWIKN-OXQOHEQNSA-N	578.529	3.011	30	20	KGED	
CCOCCCn1c(=C(C#N)C(=O)N[C@H]2CCCC[C@@H]2C)sc(=Cc2cc(Br)c(O)c(OC)c2)c1=O	514381643	MRUSENVVMAWIKN-JXFKEZNVSA-N	578.529	3.011	30	20	KGED	
C=C(C)CN(CC)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1	514376289	GMBYPLHZTZIMFV-UHFFFAOYSA-N	545.687	3.124	30	20	KGED	
COc1cc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(CCN3CCOCC3)c2=O)ccc1OCc1ccc(F)cc1	514295535	CBADOEGQIVHTJG-UHFFFAOYSA-N	579.694	3.087	30	20	KGED	
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)nnc1-c1ccco1	514304845	ZVSQLBSRMPGINF-UHFFFAOYSA-N	547.659	3.263	30	20	KGED	
C[C@@H](c1ccccc1)n1c(SCC(=O)N(CCC#N)CCC#N)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514375062	KVQMFYKXYBQBIR-QFIPXVFZSA-N	593.735	3.323	30	20	KGED	
O=C(Nc1ccc(N/N=C2\C=CC(=O)C(C(=O)O)=C2)cc1)Nc1ccc(N/N=C2\C=CC(=O)C(C(=O)O)=C2)cc1	136789185	IOEHEJFWAHYAKT-CRDPYYQKSA-N	540.492	3.166	30	20	KGED	
C=CCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c(OC)c1	514295668	FYGRPLIVSKXEDH-UHFFFAOYSA-N	504.605	3.249	30	20	KGED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)CC2)cc1	514389019	XLQRVUTWAKLFDE-UHFFFAOYSA-N	551.090	3.426	30	20	KGED	
C=CCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	514383230	FEGCRHGEROWARJ-OALUTQOASA-N	501.630	3.298	30	20	KGED	
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Br)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	135622513	KSJCBAYFDFDDEM-ZDKSQZSNSA-N	509.437	3.234	30	20	KGED	
C=CCN(C(=O)c1cc(O)nc2ccc(S(=O)(=O)N3CCOCC3)cc12)c1nc2c(s1)CCCC2	514290941	AHFZERDEDUQTKB-UHFFFAOYSA-N	514.629	3.129	30	20	KGED	
CCOCCCn1c(=C(C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)sc(=Cc2cc(Br)c(O)c(OC)c2)c1=O	514381644	MRUSENVVMAWIKN-OXJNMPFZSA-N	578.529	3.011	30	20	KGED	
N#Cc1cccc(C(=O)Nc2nc3c(s2)C[C@H](NC(=O)CNC(=O)c2cccs2)CC3)c1Cl	1821406977	FOVVUMQNZGOOOY-CYBMUJFWSA-N	500.005	3.385	30	20	KGED	
CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1	514388930	VMYODRKPDUGMCS-UHFFFAOYSA-N	562.714	3.415	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCOc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514395640	PHMXEDNCQTYWND-XXBNENTESA-N	569.709	3.273	30	20	KGED	
CCCCN1C(=O)CC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H]1c1ccc(OC)cc1	514382099	GGJIFDWVMVXKJM-SHQCIBLASA-N	538.670	3.180	30	20	KGED	
Cc1nc(O)c(C#N)c(C)c1CCC(=O)N(CCC(C)C)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514384584	QYFHUUPSVPWKOJ-UHFFFAOYSA-N	504.591	3.180	30	20	KGED	
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N(CC)CC)nc2sccc2c1=O	514291920	JBCQWSQPDDCVPV-UHFFFAOYSA-N	577.754	3.242	30	20	KGED	
CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1	514394243	KMCKVZUHSWTYRX-UHFFFAOYSA-N	502.618	3.425	30	20	KGED	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	514391828	RKBYZYZIVZWRMN-UHFFFAOYSA-N	532.736	3.398	30	20	KGED	
C=CCn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1[C@@H]1COc2ccccc2O1	514376356	JFXXPFLMGAGSFT-KNQAVFIVSA-N	532.688	3.417	30	20	KGED	
CCOc1c(Br)cc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(C[C@H]3CCCO3)c2=O)cc1OC	514383778	KCBWBWWFDLKGAT-MRXNPFEDSA-N	549.487	3.377	30	20	KGED	
N#Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1Cl	514297891	WLMHYNNIDTVHCX-UHFFFAOYSA-N	518.039	3.273	30	20	KGED	
CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	105113481	CSILPXNRFFZFSV-RAVGUYNFSA-N	626.727	3.237	30	20	KGED	
C[C@H](Sc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1)C(=O)N(C)CCC#N	514389119	ZLBYBZQJSDUTGB-SFHVURJKSA-N	511.673	3.310	30	20	KGED	
CCn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	514293987	VLYZKTZTLLRNMU-UZUQRXQVSA-N	504.682	3.285	30	20	KGED	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	514394922	WJOOAMHHVGTQFA-UHFFFAOYSA-N	522.545	3.435	30	20	KGED	
COc1nc(Nc2nccc(-c3ccc(O[C@@H]4CCN(C(=O)[C@@H](C)O)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C)C[C@H]1C	2048534681	ZYYSJDLMODJVDG-XMERXJNXSA-N	622.677	3.299	30	20	KGED	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1C	514389987	UMSQPCZZMULHJO-UHFFFAOYSA-N	523.663	3.470	30	20	KGED	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCc2ccccc2)cc1	2048532351	DVGQCYOHVDXTHC-UHFFFAOYSA-N	702.860	3.067	30	20	KGED	
CCn1c(SC[C@@H](O)COc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	514295915	GOFCBYNLOGEPJE-FQEVSTJZSA-N	513.645	3.153	30	20	KGED	
C=CCn1c(SC[C@H](O)COc2ccc(CCC(C)=O)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514388359	XMZUSDBMKCHQSV-XMMPIXPASA-N	586.736	3.206	30	20	KGED	
C=CCn1c(SCC(=O)N(CCOC)c2c(O)nc(=O)n(CCCC)c2N)nc2sc3c(c2c1=O)CCCCC3	514402632	DDQHTDVGGKQFFO-UHFFFAOYSA-N	588.756	3.329	30	20	KGED	
C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cc(OC)c1OC	514382874	XFZCKEOAKFDURX-UHFFFAOYSA-N	501.026	3.268	30	20	KGED	
CC(=O)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1	514392325	VBYQVTLTUGPWPK-KRWDZBQOSA-N	514.673	3.282	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	514388832	SOKHDGGWMGVBAP-CVEARBPZSA-N	546.740	3.256	30	20	KGED	
N#CC(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1sc(=Cc2ccccc2OC(F)F)c(=O)n1C[C@@H]1CCCO1	514297844	SSKOFASXOPXQPN-QFIPXVFZSA-N	644.722	3.007	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc3C2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514375710	VJQMAWLKDHZLCJ-HXUWFJFHSA-N	553.710	3.218	30	20	KGED	
C=CCN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	514383231	FEGCRHGEROWARJ-RTBURBONSA-N	501.630	3.298	30	20	KGED	
CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C(=O)OC)c1CC(=O)OC	514301150	XIPRGAUZIOHTDT-UHFFFAOYSA-N	505.574	3.041	30	20	KGED	
C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514291952	KSKUPYKTYDJULB-UHFFFAOYSA-N	519.693	3.083	30	20	KGED	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	255967761	CSILPXNRFFZFSV-HVWQDESWSA-N	626.727	3.237	30	20	KGED	
COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C#N)c1=O	514291334	FEXLDUDITPMWHV-UHFFFAOYSA-N	533.625	3.460	30	20	KGED	
C=CCn1c(S[C@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514293753	WVHUIPMQXKKEMW-HXUWFJFHSA-N	586.740	3.220	30	20	KGED	
N#CCc1ccc(OC[C@@H](O)CN2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1	514393924	BHEPZUYCDBKAOL-NRFANRHFSA-N	501.509	3.379	30	20	KGED	
Cc1ccc([C@@H]2O[C@@H](COS(C)(=O)=O)[C@H](CS(=O)(=O)O)[C@H](CS(=O)(=O)O)[C@@H]2CS(=O)(=O)O)cc1Cc1ccc(-c2ccc(F)cc2)s1	2048529036	BNLOPLBLDMHABX-ZPLZDBFASA-N	756.892	3.382	30	20	KGED	
N#Cc1ccc(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)CNC(=O)c2cccs2)CC3)c(Cl)c1	1823673673	PPNJDPMPPDYSTE-ZDUSSCGKSA-N	500.005	3.385	30	20	KGED	
C=CCn1c(S[C@@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514293752	WVHUIPMQXKKEMW-FQEVSTJZSA-N	586.740	3.220	30	20	KGED	
C[C@H](CC(=O)C[C@@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O	2069564123	XXHBQOHASACCAP-PWOGJUGJSA-N	530.658	3.455	30	20	KGED	
C=CCn1c(SCC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CC[C@H](C)C3	514383376	HEGVXEIRXOMFFD-BZSNNMDCSA-N	551.756	3.056	30	20	KGED	
CC(C)[C@@](C)(C#N)NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1	514382320	JGBSURLZHQXTCB-XMMPIXPASA-N	504.584	3.105	30	20	KGED	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NCC(=O)Nc2ccc(C#N)c(Cl)c2)c1	514296879	PASXRZACRAPBHG-UHFFFAOYSA-N	506.028	3.129	30	20	KGED	
C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	514374932	IIMQALSREVKMRZ-DEOSSOPVSA-N	553.710	3.438	30	20	KGED	
CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	514388891	UWGJWZGAPFNHSY-UHFFFAOYSA-N	548.687	3.027	30	20	KGED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1	514390075	XBDWSHUECIGKQF-LJQANCHMSA-N	555.495	3.459	30	20	KGED	
CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)N(C)C	514388256	MOJAWMHGXXVEJL-UZLBHIALSA-N	506.076	3.267	30	20	KGED