smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	2048529593	PXDYILJJHOVNLO-PYMUKLBVSA-N	590.799	0.976	0	20	KCAD	
CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1	514300652	QLOMJPIECJKFPJ-QHCPKHFHSA-N	581.761	0.326	0	20	KCAD	
C[C@H](Sc1nnc(S[C@H](C)C(=O)N(C)CC(=O)NC2CC2)s1)C(=O)N(C)CC(=O)NC1CC1	514395433	KGZXSZZCRDYYSK-TXEJJXNPSA-N	514.699	0.973	0	20	KCAD	
COCCCN(C(=O)CN1CCN(C(=O)N(C)C)CC1)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514301942	IRPIGAWJTLGIQR-UHFFFAOYSA-N	501.588	0.248	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)NCc3ccc(C(=O)N4CCOCC4)cc3)c2c1	514394860	VBTGPHATKSUOBE-UHFFFAOYSA-N	530.607	0.679	0	20	KCAD	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1	514403051	PZJPPXHGYRLYHR-UHFFFAOYSA-N	568.699	0.930	0	20	KCAD	
C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCOCC1)CS2	15326563	OHEQIKKGWGVVRV-SIKLNZKXSA-N	510.638	0.937	0	20	KCAD	
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2048510842	GCXZYZYMPZQBSP-LZCITRSMSA-N	682.804	0.280	0	20	KCAD	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C2)c1cnsn1	1794385980	GNMNHFCPXZJSCF-IVWMJMPLSA-N	500.002	0.763	0	20	KCAD	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	514377361	SECMJQOZABVDBS-IAGOWNOFSA-N	541.026	0.933	0	20	KCAD	
O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1	514298796	GFJNCMQOKKGUOJ-OAHLLOKOSA-N	508.988	0.021	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	514300383	NCGHHNPIZABRCH-OALUTQOASA-N	520.073	0.841	0	20	KCAD	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1	514388405	SSPPRYYPMVYNFG-UHFFFAOYSA-N	586.714	0.072	0	20	KCAD	
COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)c1C(=O)OC	514405099	OVIWWXBNPMHZTM-ZDUSSCGKSA-N	524.596	0.260	0	20	KCAD	
O=C(CN1CCN(C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1)Nc1ccccc1C(F)(F)F	514386777	BSTZZRMHPLJYIK-SFHVURJKSA-N	531.601	0.593	0	20	KCAD	
CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](N)C1	2048532598	PDNJRYPGEBCIEN-ROHNOIKCSA-N	562.671	0.582	0	20	KCAD	
COCCCn1c(O)nnc1SCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	514293888	ZMPLHQNMIMEFNO-UHFFFAOYSA-N	501.587	0.781	0	20	KCAD	
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C(=O)OC)cs3)CC2)c1	514388779	YOTFACIZYHNCQL-UHFFFAOYSA-N	546.601	0.803	0	20	KCAD	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1C[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O	2048510826	XBCNYXHGFODMSD-QLHSOQIWSA-N	791.756	0.473	0	20	KCAD	
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	514386490	PWUFASCOOOZDTN-UHFFFAOYSA-N	508.622	0.307	0	20	KCAD	
CC(C)CCN(CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514395428	KCGIGSCHDNKSIV-QGZVFWFLSA-N	520.612	0.445	0	20	KCAD	
O=C(O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21	2048528773	JOZGCSZISBFCOO-MHZLTWQESA-N	645.669	0.660	0	20	KCAD	
NCCOCCOCCOCCOCCC(=O)NC[C@@H](C(=O)NCCC(=O)N1Cc2ccccc2CCc2ccccc21)S(=O)(=O)O	1857523814	BOPJDTDWWVNXTR-LJAQVGFWSA-N	678.805	0.613	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCOCC3)CC2)cc1	514296483	QRSORZRZWJIMGE-UHFFFAOYSA-N	552.675	0.929	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)c2)CC1	514379522	BVPNXBQOYLZSMK-UHFFFAOYSA-N	556.613	0.964	0	20	KCAD	
Cc1cc(NC(=O)CN2CCN(CC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)CC2)no1	514391674	OYBJWKMFJONENZ-OAQYLSRUSA-N	512.567	0.050	0	20	KCAD	
O=S(=O)(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	514297814	SNFTXDSDOVVSJV-UHFFFAOYSA-N	549.624	0.668	0	20	KCAD	
C[C@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	514382717	BEXYIMVQVMZAJS-AWEZNQCLSA-N	517.587	0.760	0	20	KCAD	
O=C(c1ccccc1)[C@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1	100117027	CNTRQYAUKRPOEN-RULIKEAJSA-N	556.527	0.906	0	20	KCAD	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(CC(=O)N4CCCC4)CC3)CC2)cc1	514386901	HYMVPMHDXPSKIN-UHFFFAOYSA-N	507.657	0.158	0	20	KCAD	
CCCn1c(=O)n(C)c(=O)c2c(SCCn3cnc4c3c(=O)n(C)c(=O)n4C)nc(C(C)C)nc21	514381478	GTIWAUBJRCNADW-UHFFFAOYSA-N	500.585	0.563	0	20	KCAD	
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	514386276	JAFDSSJMBFVUAB-UHFFFAOYSA-N	512.585	0.305	0	20	KCAD	
O=C(CN1CCN(C(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)CC1)Nc1ccccc1C(F)(F)F	514401490	WSLMBVFMTNXHEK-UHFFFAOYSA-N	540.587	0.265	0	20	KCAD	
CCn1c(=O)c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2cc(S(=O)(=O)N(C)C)ccc21	514381405	DONXLULMVSMBOS-UHFFFAOYSA-N	563.658	0.857	0	20	KCAD	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(CC(=O)Nc4cc(C)on4)CC3)CC2)cc1	514391401	IKUYNFHKXSOWTF-UHFFFAOYSA-N	534.639	0.471	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1	514404397	FVZVFGYMXRHFQT-UHFFFAOYSA-N	538.648	0.615	0	20	KCAD	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	514298163	ZEXDHBOMNGWEEG-UHFFFAOYSA-N	548.687	0.974	0	20	KCAD	
O=C(CN1C(=O)N[C@]2(CCSC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	514404372	FIHGOQHLBJWTEZ-NRFANRHFSA-N	510.594	0.108	0	20	KCAD	
O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)N1CCN(Cc2ccc(Br)s2)CC1	514386855	GBZBXHSVKFHCBS-MRXNPFEDSA-N	505.504	0.960	0	20	KCAD	
COCCN(C(=O)CCC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c(O)nc(=O)n(CC(C)C)c1N	514376737	FYYVFSANCDBUGD-UHFFFAOYSA-N	528.610	0.931	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)NC[C@@H](C(C)C)N1CCOCC1)c(=O)n2Cc1ccccc1	514403842	RNVNCZVJOLJLKW-NRFANRHFSA-N	512.611	0.527	0	20	KCAD	
C[C@@H](Sc1nnc(S[C@H](C)C(=O)N(C)CC(=O)NC2CC2)s1)C(=O)N(C)CC(=O)NC1CC1	514395434	KGZXSZZCRDYYSK-VXGBXAGGSA-N	514.699	0.973	0	20	KCAD	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1	514390358	HEXLAXMPXIUOLN-UHFFFAOYSA-N	508.622	0.863	0	20	KCAD	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)CCCCCNC(N)=O	514387432	MPPFGOQFWTUOSN-UHFFFAOYSA-N	504.009	0.987	0	20	KCAD	
COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1S(=O)(=O)N1CCOCC1	514303720	YEUKONDKDXXLFL-UHFFFAOYSA-N	539.632	0.918	0	20	KCAD	
O=C(C(=O)N1CCN(C(=O)c2csc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1)N1CCOCC1	514393157	PRMKADREFAPLIT-UHFFFAOYSA-N	532.644	0.638	0	20	KCAD	
CCOC(=O)C=c1sc(=Cc2cccc(C=c3sc(=CC(=O)OCC)n(CC(=O)N(CC)CC)c3=O)c2)c(=O)n1CC(=O)N(CC)CC	514379673	CTQNMPPEMLDSJM-UHFFFAOYSA-N	698.864	0.215	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)cc2)CC1	514300131	KKHKZWLHFBDYRX-UHFFFAOYSA-N	578.698	0.691	0	20	KCAD	
CCNC(=O)[C@H](C)NC(=O)CSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	514299078	DDHDGROFNUGKES-AWEZNQCLSA-N	502.615	0.029	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)c1	514299653	IWBBBNDGCKHMQX-UHFFFAOYSA-N	511.645	0.141	0	20	KCAD	
COCCNC(=O)CN1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1	514405160	RIMIPYYPODFROD-UHFFFAOYSA-N	510.638	0.859	0	20	KCAD	
COCCCn1c(O)nnc1SCC(=O)N(CCOC)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514292533	NLGGMOXQNGIVEW-UHFFFAOYSA-N	519.584	0.685	0	20	KCAD	
COc1ccc(C(=O)NCCO)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	514379653	CAJUMRJRVRXNRT-UHFFFAOYSA-N	534.012	0.892	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(O)nc1=O	514380445	NCPIOKHJJHWXDF-UHFFFAOYSA-N	524.600	0.590	0	20	KCAD	
NS(=O)(=O)c1ccc(CCNC(=O)CCN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1	514392522	XEZRVTCNPKQULQ-UHFFFAOYSA-N	520.677	0.878	0	20	KCAD	
COCCN(C(=O)CCC(=O)Nc1ccc(CN2C(=O)CNC2=O)cc1)c1c(O)nc(=O)n(CC(C)C)c1N	514401637	AUCCQXLIJRRPIA-UHFFFAOYSA-N	543.581	0.637	0	20	KCAD	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1	514391381	INEALCJNQPKRGK-GOSISDBHSA-N	549.718	0.799	0	20	KCAD	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	514375720	UKVGMTYOKZJKBJ-UHFFFAOYSA-N	535.623	0.737	0	20	KCAD	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc1)C2=O	514382978	AGDQZQDXRWHGDL-IUSZMWJPSA-N	512.610	0.591	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514401057	KQMBBQJEZFZALL-INIZCTEOSA-N	539.507	0.631	0	20	KCAD	
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	514405280	VJNKEIAIFMFTPN-QFBILLFUSA-N	535.648	0.395	0	20	KCAD	
O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	514391686	PFUIHCONNFWKDG-UHFFFAOYSA-N	506.581	0.936	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O	514303083	SYDGSEZNUWOWJU-UHFFFAOYSA-N	518.470	0.634	0	20	KCAD	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)CC1	514302954	HLJHXYWWEMORAO-RBUKOAKNSA-N	518.658	0.183	0	20	KCAD	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1	514380855	VWJGTQBMMOKZBH-UYAOXDASSA-N	513.638	0.584	0	20	KCAD	
C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	514401701	CDTWZXXZJQKOCC-SFHVURJKSA-N	500.643	0.585	0	20	KCAD	
O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1csnn1)C2	1800872337	RZURKXZEXJBDPC-IVWMJMPLSA-N	500.002	0.763	0	20	KCAD	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	514391602	NKHDBXSBZNKOJD-UHFFFAOYSA-N	500.555	0.014	0	20	KCAD	
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c(=O)n(C)c1=O	514387538	JAQABHDOBJPDBN-UHFFFAOYSA-N	564.486	0.817	0	20	KCAD	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1	514388328	OLQXXWLZJOJWLH-UHFFFAOYSA-N	513.598	0.451	0	20	KCAD	
Cn1ncc2c(N3CCN(C(=O)CN4C(=O)C(=O)N(C56CC7CC(CC(C7)C5)C6)C4=O)CC3)ncnc21	514395213	FRTNOLXMSGJZHN-UHFFFAOYSA-N	506.567	0.772	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O	514301099	VURIUOSLVFHQCI-UHFFFAOYSA-N	536.588	0.750	0	20	KCAD	
NC(=O)CCn1c(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccco1	514394952	XPQBZIIRUQCRFO-UHFFFAOYSA-N	534.620	0.843	0	20	KCAD	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1	514403872	SBJUGWPZOKYRSI-QGZVFWFLSA-N	502.659	0.611	0	20	KCAD	
COc1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1OC	514385194	BYCRXSPWZCFEHY-UHFFFAOYSA-N	519.548	0.793	0	20	KCAD	
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	1857777411	YTPBUIWNJRGZFW-RDYCKLTESA-N	927.091	0.872	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCN(CC(=O)NC(C)C)CC3)CC2=O)cc1	514383522	GBCVVIAPQZKPQW-LJQANCHMSA-N	507.657	0.739	0	20	KCAD	
CCOC(=O)C1CCN(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)CC1	514402895	SRGPXZHMFISQAC-UHFFFAOYSA-N	502.615	0.504	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1	514403576	NRTVMQSLAAVMPA-GFCCVEGCSA-N	513.425	0.313	0	20	KCAD	
CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCCn1ccnc1	514379440	UTIBEGCHNJWZOM-HXUWFJFHSA-N	509.654	0.962	0	20	KCAD	
CC(C)CN(C(=O)CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)[C@@H]1CCS(=O)(=O)C1	514295515	BYOFESIIBVEADR-MRXNPFEDSA-N	515.683	0.669	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)OCC)cc3)CC2)cc1	514296744	UKBDTHZFSQADTC-UHFFFAOYSA-N	567.642	0.851	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)CC1	514404879	MDWHNSVYBUGIAL-UHFFFAOYSA-N	549.675	0.728	0	20	KCAD	
CCOC(=O)C=c1sc(=Cc2ccc(OC)c(Br)c2)c(=O)n1CC(=O)N1CCOCC1	514380722	OEVCVIKPOBMULV-UHFFFAOYSA-N	511.394	0.712	0	20	KCAD	
CCOc1ccc(NC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCOCC1	514386767	BKUSIFUIDMRXSN-UHFFFAOYSA-N	554.647	0.725	0	20	KCAD	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1	514391683	PBZKWAHEUAKDNC-UHFFFAOYSA-N	543.643	0.660	0	20	KCAD	
COCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)[C@@H]1CCS(=O)(=O)C1	514388536	ZZPJRGHECFBENL-QGZVFWFLSA-N	538.486	0.418	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)c2)CC1	514388347	RQRAGEYVUDATJJ-UHFFFAOYSA-N	519.668	0.700	0	20	KCAD	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCC(C)(C)CNC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	514384380	OHBYAQWZXRNTJR-UHFFFAOYSA-N	638.769	0.899	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2C[C@H](C(=O)NC)Oc3ccccc32)c(O)nc1=O	514404242	DCOOAZAHTLOOFS-QGZVFWFLSA-N	516.555	0.241	0	20	KCAD	
Cn1c(=O)c2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(Cl)s4)CC3)n(C)c2n(C)c1=O	523681824	DZMXVRPTOBMEFB-UHFFFAOYSA-N	500.002	0.827	0	20	KCAD	
CC[C@@H](c1nnc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1CCN1CCOCC1)N(C)C	514291400	DWNTXHDOMJTYCT-FQEVSTJZSA-N	539.728	0.721	0	20	KCAD	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	514401174	OIQHOGBQPMEMJE-OAQYLSRUSA-N	543.689	0.442	0	20	KCAD	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O	514383126	CNWFXLLEFASIPB-ZDUSSCGKSA-N	500.371	0.587	0	20	KCAD	
NC(=O)CC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(Cc2ccncc2)CC1	514402120	FWOHLMIVWBSWEO-LJQANCHMSA-N	503.581	0.110	0	20	KCAD	
O=S(=O)(O)c1cc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)ccc1C=Cc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)cc1S(=O)(=O)O	1857776135	CNGYZEMWVAWWOB-UHFFFAOYSA-N	917.000	0.964	0	20	KCAD	
O=C(c1ccccc1)[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1	100117030	CNTRQYAUKRPOEN-XGMPVLFMSA-N	556.527	0.906	0	20	KCAD	
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c(C)c1C	514381838	AGICOYLLWAUGSX-LJQANCHMSA-N	514.670	0.548	0	20	KCAD	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)cc1	514389608	KYKGBMDZDHTXOZ-SFHVURJKSA-N	514.626	0.933	0	20	KCAD	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc1)C2=O	514382980	AGDQZQDXRWHGDL-NVAPDCRFSA-N	512.610	0.591	0	20	KCAD	
C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c2N(O)C[C@H](C)C3)[C@@H](C(=O)O)C1	219068134	IHHNDXAUDQQINR-XYVMCAHJSA-N	524.644	0.487	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)N[C@]3(C)CCS(=O)(=O)C3)CC2)c(C(=O)OC)c1C	514292109	KNUPGLNZKYAJGH-HXUWFJFHSA-N	536.650	0.724	0	20	KCAD	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3sccc3S(=O)(=O)N3CCOCC3)CC2)cc1	514405782	ZFRLOQYSLLOVOL-UHFFFAOYSA-N	542.661	0.907	0	20	KCAD	
CC1(C)C[C@@H](NC(=O)CN2C(=O)NC(C)(C)C2=O)C[C@](C)(CNC(=O)CN2C(=O)NC(C)(C)C2=O)C1	514383083	CGSFXMXJVJFQNE-SHACYNPGSA-N	506.604	0.465	0	20	KCAD	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)[C@H]1CCS(=O)(=O)C1	514403871	SBJUGWPZOKYRSI-KRWDZBQOSA-N	502.659	0.611	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1	514382054	DPDYLNSDLRHRRY-GFCCVEGCSA-N	513.425	0.313	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC1)c(=O)n2Cc1ccccc1	514389778	MIODBWIZXXFYDY-ZRZAMGCNSA-N	579.702	0.703	0	20	KCAD	
CCN(C(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)[C@H]1CCS(=O)(=O)C1	514300774	PYDLTEFOQPUWDC-INIZCTEOSA-N	508.460	0.791	0	20	KCAD	
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(=N)NN)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	2048532098	CZYMRRLTXOIYIH-CYGHRXIMSA-N	523.660	0.417	0	20	KCAD	
CC(C)(C)NC(=O)CN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1	514299028	CJJZSBDJXIBDTL-UHFFFAOYSA-N	550.545	0.876	0	20	KCAD	
COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1	514379758	YDPGENCSOZRJRG-UHFFFAOYSA-N	539.632	0.918	0	20	KCAD	
O=C1NC(=O)C2(CCN(C(=O)CCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)N1	514303206	VLEWVYSIHPAXIM-UHFFFAOYSA-N	511.988	0.154	0	20	KCAD	
CCCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(O)nc1=O	514378053	DNNABMLWCSWSQS-UHFFFAOYSA-N	523.612	0.954	0	20	KCAD	
CC(C)(C)OC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)O)CC1	143618580	WRUJMBQKNNMUAY-UHFFFAOYSA-N	516.636	0.061	0	20	KCAD	
COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c1OC	514394064	HHIKUBFVBOFZLT-UHFFFAOYSA-N	538.667	0.885	0	20	KCAD	
CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	514291770	HJTCITKXIOAYAS-FQEVSTJZSA-N	556.688	0.845	0	20	KCAD	
CC(C)NC(=O)CN1CCN(C(=O)c2ccc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)cc2)CC1	514394967	YEXLUESBTQYSLP-UHFFFAOYSA-N	500.644	0.251	0	20	KCAD	
C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCOCC1)CS2	15326561	OHEQIKKGWGVVRV-KNQAVFIVSA-N	510.638	0.937	0	20	KCAD	
CCCCn1c(N)c(N(CC)C(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)c(O)nc1=O	514383069	CBLAKMQUGVIANO-UHFFFAOYSA-N	520.612	0.851	0	20	KCAD	
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CNS(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1	514389790	MQTCPJLHNHFBAW-UHFFFAOYSA-N	529.618	0.549	0	20	KCAD	
CN(C(=O)Cn1cc(I)c(=O)c(I)c1)[C@@H]1CCS(=O)(=O)C1	514402035	KCLDVDLODOMGSD-MRVPVSSYSA-N	536.129	0.703	0	20	KCAD	
O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cccc(S(=O)(=O)NC2CC2)c1	514384286	MTICQUOXWJGCPU-QGZVFWFLSA-N	513.619	0.845	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	514300382	NCGHHNPIZABRCH-MOPGFXCFSA-N	520.073	0.841	0	20	KCAD	
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	514390079	XDLQVXYYQCGBIA-MRXNPFEDSA-N	516.667	0.984	0	20	KCAD	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1	514380671	SIVCXWNOAGUYPC-LJQANCHMSA-N	513.638	0.442	0	20	KCAD	
Cc1cc(NC(=O)CN2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)CC2)no1	514392265	WFGUEFWPIDLKRX-UHFFFAOYSA-N	533.607	0.938	0	20	KCAD	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc2)C1	514302167	CQJMYCOYMSPEKV-RTBURBONSA-N	514.670	0.688	0	20	KCAD	
COCCN(C(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1)c1c(O)nc(=O)n(CC(C)C)c1N	514299431	FXGCFGBMPKTCQM-UHFFFAOYSA-N	550.638	0.333	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCC[C@@H](C(=O)N3CCOCC3)C1)c(=O)n2Cc1ccccc1	514394598	OXXXJUMLUYNFNS-OAQYLSRUSA-N	538.605	0.152	0	20	KCAD	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	514401173	OIQHOGBQPMEMJE-NRFANRHFSA-N	543.689	0.442	0	20	KCAD	
CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@H]6O[C@H]([C@@H](CO[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O	2048528776	MOTXTNHNHWTPDJ-UZSSWEHUSA-N	899.081	0.463	0	20	KCAD	
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(=N)NN)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	2048532099	CZYMRRLTXOIYIH-JOCBIADPSA-N	523.660	0.417	0	20	KCAD	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1	514295703	JRNSORDKJFNXAA-UHFFFAOYSA-N	508.622	0.988	0	20	KCAD	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c1	514387814	RLPTUOZBQSEPKL-UHFFFAOYSA-N	530.575	0.596	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCN(S(=O)(=O)Cc3ccccc3)CC1)c(=O)n2Cc1ccccc1	514295715	JTFKGAKSYWSIOD-UHFFFAOYSA-N	580.667	0.729	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2)CC1	514301335	ZIUSKQUHBUDWGK-UHFFFAOYSA-N	554.622	0.952	0	20	KCAD	
O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccccc1	514391677	MYDALKRJNJHAKB-UHFFFAOYSA-N	529.662	0.839	0	20	KCAD	
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)C[C@](O)(CC(=O)O)C(=O)N[C@H]2CC(C(=O)OCO)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)C1	2048529079	GAUVLLFPXWIARJ-FIARAMIDSA-N	782.885	0.425	0	20	KCAD	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NCCCN1C(=O)NC2(CCCC2)C1=O	514393246	UHKCAZLVFZYKCZ-UHFFFAOYSA-N	519.624	0.671	0	20	KCAD	
C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1	514390892	AQPVMFZGPHBPRT-SFHVURJKSA-N	540.086	0.764	0	20	KCAD	
O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	514299063	CXWDCYOJSIROAF-OAQYLSRUSA-N	548.643	0.705	0	20	KCAD	
COc1ccc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1	514393047	LWULKTWGWXETIX-KDURUIRLSA-N	536.651	0.505	0	20	KCAD	
O=C(CSc1nnc(N2CCOCC2)n1C1CC1)NCc1ccccc1S(=O)(=O)N1CCOCC1	514395795	UKAILCVPIBSHKY-UHFFFAOYSA-N	522.653	0.879	0	20	KCAD	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	514389599	KSGFTQXFHHYZRI-UHFFFAOYSA-N	523.662	0.725	0	20	KCAD	
O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514400986	HYLCXHKOLFSCCC-QGZVFWFLSA-N	501.627	0.238	0	20	KCAD	
O=C(CN1CCN(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1)Nc1ccccc1	514383065	FUIQNFQPXSNQDL-DEOSSOPVSA-N	507.591	0.754	0	20	KCAD	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	514386378	MRQQDPZWMZTYGW-UHFFFAOYSA-N	550.659	0.623	0	20	KCAD	
CCCCn1c(CCC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21	514393009	KIXIAUSBFPSBRW-UHFFFAOYSA-N	562.693	0.549	0	20	KCAD	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	514380718	OESKWQWHEASWIJ-HKUYNNGSSA-N	514.670	0.813	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NCCNC(C)=O)c(C(=O)OC)c1C	514380929	RUKJGCIAEWXYAS-GFCCVEGCSA-N	509.628	0.282	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1	514400952	GQTFRPRCCFCRAA-OAHLLOKOSA-N	502.615	0.685	0	20	KCAD	
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1	1857777410	YTPBUIWNJRGZFW-IUZIAALMSA-N	927.091	0.872	0	20	KCAD	
NCCOCCOCCOCCOCCC(=O)NC[C@H](C(=O)NCCC(=O)N1Cc2ccccc2CCc2ccccc21)S(=O)(=O)O	1857523813	BOPJDTDWWVNXTR-GDLZYMKVSA-N	678.805	0.613	0	20	KCAD	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc1)C2=O	514382979	AGDQZQDXRWHGDL-IVZHQMGZSA-N	512.610	0.591	0	20	KCAD	
Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1S(=O)(=O)N1CCOCC1	514385990	YRVFVTQDTLKRRC-UHFFFAOYSA-N	527.625	0.180	0	20	KCAD	
CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1	504644885	ANTAWRUQHZQAGZ-ZJJOJAIXSA-N	772.860	0.963	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1	514381017	VPATUYMTBDHTOC-UHFFFAOYSA-N	552.675	0.970	0	20	KCAD	
COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CN2CCN(CC(=O)NCc3ccccc3)CC2)c1C(=O)OC	514393294	VUSAJHJSHYRFLO-UHFFFAOYSA-N	560.629	0.909	0	20	KCAD	
CCOC(=O)C=c1sc(=Cc2cc(OC)c(OC)cc2Br)c(=O)n1CC(=O)N1CCOCC1	514380923	RIQOCQXVRKTTPP-UHFFFAOYSA-N	541.420	0.721	0	20	KCAD	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)nc(C(C)C)nc21	514386373	MLOJYRIZBDHXDV-INIZCTEOSA-N	538.696	0.447	0	20	KCAD	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c1	514394376	LOAFBTLYIMYOMF-UHFFFAOYSA-N	510.638	0.954	0	20	KCAD	
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1	1857777408	YTPBUIWNJRGZFW-AQWLEJDLSA-N	927.091	0.872	0	20	KCAD	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	514380720	OESKWQWHEASWIJ-MJGOQNOKSA-N	514.670	0.813	0	20	KCAD	
CC1(C)C[C@H](NC(=O)CN2C(=O)NC(C)(C)C2=O)C[C@](C)(CNC(=O)CN2C(=O)NC(C)(C)C2=O)C1	514383076	CGSFXMXJVJFQNE-BSEYFRJRSA-N	506.604	0.465	0	20	KCAD	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(=O)CN4CCOCC4)cc3)CC2)cc1	514401808	FGMYPBBHTGKMAN-UHFFFAOYSA-N	565.674	0.644	0	20	KCAD	
COCCN(C(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1)c1c(O)nc(=O)n(CC(C)C)c1N	514303454	NUOQMVUHTYVBFP-UHFFFAOYSA-N	521.663	0.187	0	20	KCAD	
Cc1ccn2c(CN3CCN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C)nc2c1	514402406	IJNODHTYEUJIIJ-OAQYLSRUSA-N	570.672	0.979	0	20	KCAD	
CCCCN(C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1c(O)nc(=O)n(CC(C)C)c1N	514376286	GGTPWOUAQVBXQK-UHFFFAOYSA-N	522.628	0.967	0	20	KCAD	
C[C@H](C(=O)NC1CC1)N1CCN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1	514390891	AQPVMFZGPHBPRT-GOSISDBHSA-N	540.086	0.764	0	20	KCAD	
CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)cc2)CC1	514403309	SNDMSSOTYJAMKX-UHFFFAOYSA-N	528.678	0.886	0	20	KCAD	
CC(C)CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514377829	KZFRFYKMIMPISD-UHFFFAOYSA-N	522.566	0.406	0	20	KCAD	
Cc1ccc(NC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N(C)C	514389933	SCLACHBBZBVLOY-KRWDZBQOSA-N	540.620	0.568	0	20	KCAD	
CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nnc1N1CCOCC1	514386115	DLDKNEAPBTWUKX-UHFFFAOYSA-N	510.642	0.768	0	20	KCAD	
NC(=O)CC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(C(=O)c2ccccc2)CC1	514405226	SMBLAAROGKBFBW-IBGZPJMESA-N	516.576	0.355	0	20	KCAD	
CC[C@H]1OC(=O)[C@H](CO)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	2037557194	FOKFKPIVUOKMAB-KRYDKTARSA-N	764.995	0.873	0	20	KCAD	
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC[C@H](C(=O)N2CCOCC2)C1	514302565	GQRGBBKYFJDZAF-IBGZPJMESA-N	507.609	0.956	0	20	KCAD	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O	2048532522	YSLOAVABEOEZJM-UHFFFAOYSA-N	665.774	0.809	0	20	KCAD	
CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC(C)(C)N1CCOCC1	514377273	PRXZATHRBAUVLQ-OAQYLSRUSA-N	542.724	0.786	0	20	KCAD	
O=C(CN1C(=O)N[C@@]2(CCSC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	514404373	FIHGOQHLBJWTEZ-OAQYLSRUSA-N	510.594	0.108	0	20	KCAD	
CC(=O)NCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(CNC(C)=O)s3)CC2)s1	514385008	WRNIBBKYWSBMAM-UHFFFAOYSA-N	520.680	0.777	0	20	KCAD	
COc1ccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	514297235	TVACJRWSNDLWEM-RTBURBONSA-N	516.638	0.453	0	20	KCAD	
O=C1/C(=N\Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(O)c21	195798045	ZMPIZJCYHPTMTN-QOCHGBHMSA-N	650.599	0.884	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)c(O)nc1=O	514404241	DCOOAZAHTLOOFS-KRWDZBQOSA-N	516.555	0.241	0	20	KCAD	
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)C[C@@](O)(CC(=O)N[C@H]2CC(C(=O)OCO)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)C(=O)O)C1	2048529136	KHLUTHNXYZPCEM-AFEWAJFJSA-N	782.885	0.425	0	20	KCAD	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(OC(=O)[C@H](N)c4ccc(O)cc4)cc3)C(=O)N2[C@H]1C(=O)O	2048529561	OVFFWPNAJZNMPB-DKLJTFSYSA-N	514.560	0.629	0	20	KCAD	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N(CCOC)[C@H]3CCS(=O)(=O)C3)nc(C(C)C)nc21	514403027	PEPOMFCYJKCKPB-HNNXBMFYSA-N	527.669	0.778	0	20	KCAD	
O=C(CSc1nnc(O)n1C[C@@H]1CCCO1)N1CCN(C(=O)CSc2nnc(O)n2C[C@@H]2CCCO2)CC1	514293045	RFRMIMXFWWODOS-HOTGVXAUSA-N	568.682	0.194	0	20	KCAD	
O=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	514298078	UKXNWBTYERRUNK-UHFFFAOYSA-N	529.662	0.544	0	20	KCAD	
O=C(C(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1)N1CCOCC1	514402879	GQNSDTAQXBVNEZ-UHFFFAOYSA-N	506.606	0.370	0	20	KCAD	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	514378734	IMQWXAMDDYVXRP-UHFFFAOYSA-N	504.569	0.646	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)c2)CC1	514296580	NNVXWDODSRMZOO-VQTJNVASSA-N	513.638	0.348	0	20	KCAD	
COCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(O)nc1=O	514300559	YRHKVWZBUFNKLD-UHFFFAOYSA-N	507.613	0.664	0	20	KCAD	
O=C(CN1CCN(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1)Nc1ccc(OC(F)(F)F)cc1	514388037	TVHQGMCNWSPONR-LJQANCHMSA-N	547.600	0.473	0	20	KCAD	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CN1C(=O)N[C@H](CCS(C)(=O)=O)C1=O	514390113	YLIBOQSBSHIRCZ-QGZVFWFLSA-N	514.626	0.933	0	20	KCAD	
O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC3)c(Cl)cc2N1	514394455	NUSYCHAQFRWNSH-UHFFFAOYSA-N	585.060	0.839	0	20	KCAD	
C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	514401700	CDTWZXXZJQKOCC-GOSISDBHSA-N	500.643	0.585	0	20	KCAD	
CC1(C)C[C@H](NC(=O)CN2C(=O)NC(C)(C)C2=O)C[C@@](C)(CNC(=O)CN2C(=O)NC(C)(C)C2=O)C1	514383082	CGSFXMXJVJFQNE-LFPIHBKWSA-N	506.604	0.465	0	20	KCAD	
COc1ccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	514297216	TVACJRWSNDLWEM-MOPGFXCFSA-N	516.638	0.453	0	20	KCAD	
C[C@H](Sc1nnc(S[C@@H](C)C(=O)N(C)CC(=O)NC2CC2)s1)C(=O)N(C)CC(=O)NC1CC1	514395432	KGZXSZZCRDYYSK-RYUDHWBXSA-N	514.699	0.973	0	20	KCAD	
CN1C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)C(=O)C12CCCCC2	514301126	WQCNFOSPDCQWIZ-MRXNPFEDSA-N	512.610	0.687	0	20	KCAD	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1	514297954	YBTDVFKVLRZJAI-SFTDATJTSA-N	547.678	0.963	0	20	KCAD	
COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(=O)OC)cs3)CC2)cc1	514392649	ZXSOOPVOYHPDQN-UHFFFAOYSA-N	531.634	0.606	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)c(O)nc1=O	514377693	FLCGSTVPZCIRIW-KRWDZBQOSA-N	517.539	0.668	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)cc2)CC1	514300771	PTRCPLAOJMNLER-HXUWFJFHSA-N	584.698	0.257	0	20	KCAD	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1	58594340	SASYBZIIPQSWBV-MNKZNHEVSA-N	501.404	0.878	0	20	KCAD	
O=C(CN1CCN(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1)Nc1ccc(F)cc1	514384958	VQOFDTBRNSXRQQ-DEOSSOPVSA-N	525.581	0.893	0	20	KCAD	
CCN(C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1)[C@@H]1CCS(=O)(=O)C1	514403024	PELCVXSDWTWDDI-IAGOWNOFSA-N	503.643	0.434	0	20	KCAD	
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)N[C@@H](C(=O)N[C@@H]4C(=O)N5[C@@H](C(=O)O)C(C)(C)S[C@H]45)c4ccccc4)C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O	605694793	DPEZDVKIJPAEMF-SAJYMXHHSA-N	848.961	0.164	0	20	KCAD	
CCc1ccccc1NC(=O)CN1CCN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1	514402610	DAWSDKZGJBLJGQ-JOCHJYFZSA-N	573.672	0.716	0	20	KCAD	
CCn1c(=O)c(=O)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cc(S(=O)(=O)N(C)C)ccc21	514297250	OYJOZGOULAAPNS-UHFFFAOYSA-N	517.583	0.921	0	20	KCAD	
Cn1ncc2c(=O)n(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCCC3)cnc21	514393142	PDURZIXZAYMQHC-UHFFFAOYSA-N	515.596	0.780	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	514379070	OFNFVULJWWKUFK-UHFFFAOYSA-N	504.569	0.646	0	20	KCAD	
CCCCn1c(N)c(N(CCOC)C(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)c(O)nc1=O	514379361	QWPDPZAILBXPDJ-UHFFFAOYSA-N	526.616	0.203	0	20	KCAD	
CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)nc2c1	514386566	SNEVDSQBQOZQOU-CQSZACIVSA-N	502.640	0.502	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)n2c1	514391429	IZQFGBYPBIQBJG-INIZCTEOSA-N	530.698	0.183	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC2)cc1	514401255	QTURFJLJATXKIQ-UHFFFAOYSA-N	540.639	0.674	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N(CCCOC)c2c(O)nc(=O)n(CC(C)C)c2N)c1	514304454	UTNZNNZRQNNSAC-UHFFFAOYSA-N	540.643	0.449	0	20	KCAD	
CC(C)(CO)C(=O)SCCO[P@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O	68247463	FGHMGRXAHIXTBM-MCXIFMGPSA-N	626.629	0.921	0	20	KCAD	
CCCCN(C(=O)CN1CCN(CC(=O)N2CCCC2)CC1)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514382968	DFMAOQFRFXUFNZ-UHFFFAOYSA-N	525.654	0.953	0	20	KCAD	
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)CC2)c1	514403484	ZEHDZQRPRCTLQR-UHFFFAOYSA-N	542.661	0.864	0	20	KCAD	
CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCCn1ccnc1	514379439	UTIBEGCHNJWZOM-FQEVSTJZSA-N	509.654	0.962	0	20	KCAD	
COC(=O)c1csc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)c1	514387886	NDAYLAOXMKRLCL-UHFFFAOYSA-N	537.663	0.480	0	20	KCAD	
C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	514382718	BEXYIMVQVMZAJS-CQSZACIVSA-N	517.587	0.760	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC1)c(=O)n2Cc1ccccc1	514389777	MIODBWIZXXFYDY-GOTSBHOMSA-N	579.702	0.703	0	20	KCAD	
O=C([C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1)N1CCOCC1	514388499	VKAKNZRWEWYWSY-QFIPXVFZSA-N	501.561	0.974	0	20	KCAD	
COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N3CCN(c4ncnc5c4cnn5C)CC3)C2=O)cc1	514395969	YERJCIPCXKHKJH-RUZDIDTESA-N	506.567	0.964	0	20	KCAD	
COCCN(C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514404038	WIESEHIAHXMSHZ-UHFFFAOYSA-N	558.617	0.205	0	20	KCAD	
CCOc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(S(N)(=O)=O)cc4)CC3)C2=O)cc1	514387213	DFEJZSZKTPAAAN-HXUWFJFHSA-N	522.605	0.371	0	20	KCAD	
O=S(=O)(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	514383344	GXPYJATZAPOQTG-UHFFFAOYSA-N	545.661	0.207	0	20	KCAD	
CC(C)NC(=O)CN1CCN(CC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)CC1	514386858	GHAZPKKOEDEJOW-UHFFFAOYSA-N	512.577	0.930	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514388339	XBXVTVNNNWNKSV-SFHVURJKSA-N	538.614	0.343	0	20	KCAD	
CSC[C@H]1O[C@@H](n2cnc3c(NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@H]5NC(=O)N[C@H]54)ncnc32)[C@H](O)[C@@H]1O	2241961152	UCFANGLSZPWOLU-VELIWQHCSA-N	875.081	0.179	0	20	KCAD	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc([C@@H]4CCS(=O)(=O)C4)n3C)CC2)cc1C	514391532	MCMVRHRPLXIVQU-QGZVFWFLSA-N	527.694	0.959	0	20	KCAD	
COCCN(C(=O)CCC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1c(O)nc(=O)n(CC(C)C)c1N	514393372	YGVBGWKZAIZELN-UHFFFAOYSA-N	552.654	0.513	0	20	KCAD	
C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	514388226	REQSSHVBHRTLGG-ZBFHGGJFSA-N	508.460	0.789	0	20	KCAD	
Cc1cc(NC(=O)CN2CCN(C(=O)CCCNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)no1	514390907	BAGPWLKIIDOBOR-UHFFFAOYSA-N	521.596	0.986	0	20	KCAD	
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)NN)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	2048532101	CZYMRRLTXOIYIH-XYVMCAHJSA-N	523.660	0.417	0	20	KCAD	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1	514301131	WUWCEXUWHADMCG-UHFFFAOYSA-N	540.620	0.474	0	20	KCAD	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc2)C1	514302166	CQJMYCOYMSPEKV-OALUTQOASA-N	514.670	0.688	0	20	KCAD	
CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)CC2)cc1	514296293	HFZWAHRSQGNLTL-UHFFFAOYSA-N	505.597	0.177	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N2CCN(C(C)=O)CC2)c(C(=O)OC)c1C	514380401	JVTUSPJSXGKMCG-AWEZNQCLSA-N	535.666	0.720	0	20	KCAD	
CCOC(=O)c1c(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)sc(C(=O)OC)c1CC(=O)OC	514401297	SDTPVDDFDYYCHR-UHFFFAOYSA-N	524.596	0.262	0	20	KCAD	
COCCN(C(=O)CCC(=O)Nc1cccc(S(C)(=O)=O)c1)c1c(O)nc(=O)n(CC(C)C)c1N	514387414	FXCGCDYHIYRCPP-UHFFFAOYSA-N	509.585	0.989	0	20	KCAD	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	514383043	FIANEOQSHVJOTJ-INIZCTEOSA-N	507.581	0.517	0	20	KCAD	
Cc1cc(NC(=O)CN2CCN(CC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)CC2)no1	514391670	OYBJWKMFJONENZ-NRFANRHFSA-N	512.567	0.050	0	20	KCAD	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	514386690	YNGQQTINLDYRPM-UHFFFAOYSA-N	554.622	0.621	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)NCCOC)cc3)CC2)cc1	514391808	OUEFRRAGYIPCMM-UHFFFAOYSA-N	539.632	0.935	0	20	KCAD	
O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	514387767	QNYIZFMLSJDELN-UHFFFAOYSA-N	547.453	0.945	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCC[C@H](C(=O)N3CCOCC3)C1)c(=O)n2Cc1ccccc1	514394597	OXXXJUMLUYNFNS-NRFANRHFSA-N	538.605	0.152	0	20	KCAD	
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	514391825	REVMOUBVCMLGQX-AWEZNQCLSA-N	501.608	0.495	0	20	KCAD	
O=C(CN1CCN(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1)Nc1ccc(OC(F)(F)F)cc1	514388036	TVHQGMCNWSPONR-IBGZPJMESA-N	547.600	0.473	0	20	KCAD	
O=C(CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514393709	JQWSJEQCBKZJCS-OALUTQOASA-N	512.702	0.871	0	20	KCAD	
O=C(CSc1nnc(O)n1C[C@H]1CCCO1)N1CCN(C(=O)CSc2nnc(O)n2C[C@H]2CCCO2)CC1	514293047	RFRMIMXFWWODOS-HZPDHXFCSA-N	568.682	0.194	0	20	KCAD	
COc1ccc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1	514393049	LWULKTWGWXETIX-RTBURBONSA-N	536.651	0.505	0	20	KCAD	
Cc1cc2cccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CC[C@@H](C)C[C@@H]3C(=O)O)c2[n+]([O-])c1	2048532077	AHPZSGFSVZPXGS-FHLIZLRMSA-N	520.612	0.403	0	20	KCAD	
COc1cc(C(=O)NCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC	514300539	NOZFZOJQIWPIHC-UHFFFAOYSA-N	507.565	0.780	0	20	KCAD	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1	514380670	SIVCXWNOAGUYPC-IBGZPJMESA-N	513.638	0.442	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)NCC(=O)NC(C)(C)C	514386849	FPGZXCOAJHCQKT-UHFFFAOYSA-N	516.642	0.419	0	20	KCAD	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C1	514388082	ONPJEMSBWGCIJJ-PMACEKPBSA-N	528.697	0.518	0	20	KCAD	
Cn1c(=O)c(C(=O)CSc2nnc(CCC(N)=O)n2C[C@@H]2CCCO2)c(N)n(Cc2ccccc2)c1=O	514394428	NBEGDPVFEOIGLK-INIZCTEOSA-N	527.607	0.341	0	20	KCAD	
COCCN(C(=O)CCC(=O)NC[C@H]1CN(Cc2ccccc2)CCO1)c1c(O)nc(=O)n(CC(C)C)c1N	514405190	SNANJGBJSZBENS-NRFANRHFSA-N	544.653	0.964	0	20	KCAD	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1	514392295	UJFVXPSWTHFWJP-UHFFFAOYSA-N	514.651	0.698	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N[C@H]4CCS(=O)(=O)C4)cc3)cc2)CC1	514300770	PTRCPLAOJMNLER-FQEVSTJZSA-N	584.698	0.257	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1	514376981	JOJUZUUEPLFBDC-UHFFFAOYSA-N	517.612	0.703	0	20	KCAD	
O=C(CN1CCN(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)CC1)Nc1ccccc1C(F)(F)F	514388523	ZSKLZYQYDHCQNS-UHFFFAOYSA-N	510.561	0.684	0	20	KCAD	
O=S(=O)(NCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	514300943	UJDFXISCNCOBOX-UHFFFAOYSA-N	606.770	0.512	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)cc2)CC1	514389202	BYKOQXXDOIVXFJ-UHFFFAOYSA-N	505.641	0.310	0	20	KCAD	
O=C(CN1CCN(C(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1)Nc1ccccc1C(F)(F)F	514386776	BSTZZRMHPLJYIK-GOSISDBHSA-N	531.601	0.593	0	20	KCAD	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2CCN(CC(=O)NCc3ccccc3)CC2)CC1	514393051	MBQLWGWBHLNYBX-UHFFFAOYSA-N	518.640	0.058	0	20	KCAD	
COc1ccc(OC)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)c1	514401203	PFDBUULCUXGQJG-SFHVURJKSA-N	520.608	0.976	0	20	KCAD	
CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCC(C(=O)N(C)C)CC1	514380366	INRGPDSRLUMHIE-OAQYLSRUSA-N	540.708	0.886	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)cc1	514382519	OCCXZHGTRIUVAM-UHFFFAOYSA-N	518.592	0.747	0	20	KCAD	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1	514387558	JOFPSWJCLSRRFC-QFIPXVFZSA-N	516.576	0.919	0	20	KCAD	
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	514386297	JQXQNRUXOCILIL-UHFFFAOYSA-N	566.658	0.327	0	20	KCAD	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc1)C2=O	514382982	AGDQZQDXRWHGDL-ZJTDPSCFSA-N	512.610	0.591	0	20	KCAD	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1	514383479	JUMASUDGYPWJEZ-UHFFFAOYSA-N	554.647	0.864	0	20	KCAD	
COCCN(C(=O)CCC(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1)c1c(O)nc(=O)n(CC(C)C)c1N	514405337	SNANJGBJSZBENS-OAQYLSRUSA-N	544.653	0.964	0	20	KCAD	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CCNS(=O)(=O)c3cccs3)CC2)cc1	514385499	JNIFZGLTAKHDJJ-UHFFFAOYSA-N	500.624	0.941	0	20	KCAD	
NS(=O)(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)s1	514377987	BAHNYSJSIDUTGG-UHFFFAOYSA-N	501.608	0.884	0	20	KCAD	
CCN(C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1)[C@H]1CCS(=O)(=O)C1	514403026	PELCVXSDWTWDDI-SJORKVTESA-N	503.643	0.434	0	20	KCAD	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N(c1ccc2c(C)cc(=O)oc2c1)[C@@H](CCCNC(=N)N)C(N)=O	1777699114	POVCXAKPVYXJMQ-SBZQNBARSA-N	730.820	0.957	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)C(=O)N(CCc4cccs4)C3=O)CC2)cc1	514386450	PRQKBUFFGKISNO-UHFFFAOYSA-N	520.589	0.623	0	20	KCAD	
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)C[C@@](O)(CC(=O)O)C(=O)N[C@H]2CC(C(=O)OCO)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)C1	2048529078	GAUVLLFPXWIARJ-AFEWAJFJSA-N	782.885	0.425	0	20	KCAD	
CCCCn1c(N)c(N(CCOC)C(=O)CNc2cc(S(=O)(=O)N(C)C)ccc2C)c(O)nc1=O	514379524	CDAGVVGWRKYWCN-UHFFFAOYSA-N	510.617	0.981	0	20	KCAD	
O=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)NC(=O)N[C@H]1CCS(=O)(=O)C1	514300515	XQJGSVBIYVMCOY-AWEZNQCLSA-N	539.964	0.928	0	20	KCAD	
C[C@H]1CCN(C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@@H](C(=O)O)C1	11592602	KXNPVXPOPUZYGB-BURFUSLBSA-N	508.645	0.913	0	20	KCAD	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1	514301871	FQHGUIWATLTDSK-QFIPXVFZSA-N	571.121	0.882	0	20	KCAD	
COc1ccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	514295635	FPTVOTRAQCBLHY-ZWKOTPCHSA-N	502.611	0.524	0	20	KCAD	
O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	514405469	WBKDGFHTRDCHRD-UHFFFAOYSA-N	556.688	0.532	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1	514301222	WPLUMPKCNGDHOJ-UHFFFAOYSA-N	506.581	0.951	0	20	KCAD	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(S(N)(=O)=O)cc4)CC3)CC2)cc1	514387203	DBHDZLQKEFYQHC-UHFFFAOYSA-N	598.725	0.470	0	20	KCAD	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1	514400950	GQFYLLDTMCXNAF-UHFFFAOYSA-N	591.712	0.824	0	20	KCAD	
CCn1c(=O)c(=O)n(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)c2cc(S(=O)(=O)N(C)C)ccc21	514296529	ISBUZTDPCVNLFF-NRFANRHFSA-N	528.587	0.560	0	20	KCAD	
CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)s1	514404680	ILMIVEIBENDMCW-CQSZACIVSA-N	507.637	0.650	0	20	KCAD	
COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514387540	OQGJHWRNTKSHAA-QUCCMNQESA-N	509.625	0.497	0	20	KCAD	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1CN1CCOCC1	514388516	ZNXNAXJTIRPPDT-QFIPXVFZSA-N	509.650	0.917	0	20	KCAD	
CCCCn1c(CCC(=O)N2CCC3(CC2)NC(=O)NC3=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	514393032	LOJRYIISYHJJDE-UHFFFAOYSA-N	546.650	0.991	0	20	KCAD	
Cc1ccc(NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N(C)C	514389934	SCLACHBBZBVLOY-QGZVFWFLSA-N	540.620	0.568	0	20	KCAD	
CC1(CCCNC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)N=N1	2048518083	KDJRWJAKMGDYTJ-VZTVMPNDSA-N	714.931	0.977	0	20	KCAD	
Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)OCc3ccccc3)ccc12	4537267	SXTGIAYWYXVNLT-OAQYLSRUSA-N	579.614	0.831	0	20	KCAD	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	514291034	CNPFOEWEJCAGQY-UHFFFAOYSA-N	552.631	0.608	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)N3CCN(CC(=O)NC(C)C)CC3)CC2)c(C(=O)OC)c1C	514384716	SZSZJYUNGGYNAU-UHFFFAOYSA-N	572.706	0.699	0	20	KCAD	
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(O)[C@H]1[C@@H]2OC(=O)c1ccccc1	1857776288	DHJXZSFKLJCHLH-QBKUBSCUSA-N	603.709	0.077	0	20	KCAD	
O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514385205	CJEOAMKBQUNCQJ-ZWKOTPCHSA-N	506.650	0.999	0	20	KCAD	
O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	514392188	VJBLMXFGFCQHCO-UHFFFAOYSA-N	546.602	0.972	0	20	KCAD	
CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)nnc1N1CCOCC1	514386356	LWROYKJVEJUORI-UHFFFAOYSA-N	522.653	0.962	0	20	KCAD	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)CC1	514390381	IIRVNWFMHXLDMM-UHFFFAOYSA-N	527.625	0.312	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(Br)c1	514401806	FGIMZGUZRZFDHL-CYBMUJFWSA-N	511.416	0.940	0	20	KCAD	
NS(=O)(=O)c1ccc(CCNC(=O)CCN2CCC(NS(=O)(=O)c3cccs3)CC2)cc1	514402947	UEYXCHDFQFNSEA-UHFFFAOYSA-N	500.668	0.887	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)NCc1ccc(N3CCOCC3)nc1)c(=O)n2Cc1ccccc1	514392983	JRAGEIWPDROSDS-UHFFFAOYSA-N	533.589	0.602	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)CC2)cc1	514297103	NHPUIMIGPPRVJC-FQEVSTJZSA-N	529.681	0.841	0	20	KCAD	
CCCCn1c(CCC(=O)NCC(=O)NCC(=O)OC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	514393986	DRVOERRZNWUOHW-UHFFFAOYSA-N	523.612	0.195	0	20	KCAD	
CCN(C(=O)[C@H](C)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1)[C@H]1CCS(=O)(=O)C1	514403025	PELCVXSDWTWDDI-IRXDYDNUSA-N	503.643	0.434	0	20	KCAD	
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	514390078	XDLQVXYYQCGBIA-INIZCTEOSA-N	516.667	0.984	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)n2c1	514391430	IZQFGBYPBIQBJG-MRXNPFEDSA-N	530.698	0.183	0	20	KCAD	
COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C	514385715	SCEYLWVDEIBTSD-UHFFFAOYSA-N	513.594	0.984	0	20	KCAD	
C[C@H]1Cc2cccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CC[C@@H](C)C[C@@H]3C(=O)O)c2N(O)C1	219068215	IHHNDXAUDQQINR-MXSMSXNCSA-N	524.644	0.487	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1	514293517	ROOLCMAQMJVBIW-UHFFFAOYSA-N	568.674	0.573	0	20	KCAD	
CN1C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)C(=O)C12CCCCC2	514301125	WQCNFOSPDCQWIZ-INIZCTEOSA-N	512.610	0.687	0	20	KCAD	
C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	514388225	REQSSHVBHRTLGG-HOCLYGCPSA-N	508.460	0.789	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1	514295081	IRFAQJNMZSHLJH-UHFFFAOYSA-N	553.659	0.800	0	20	KCAD	
COCCN(C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1	514386323	KIKZBLPLEWUNLY-ZDUSSCGKSA-N	513.642	0.079	0	20	KCAD	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCOc4ccccc4)CC3)CC2)cc1	514403650	WTRHZUMQPZRSKT-UHFFFAOYSA-N	536.676	0.958	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)CC2)cc1	514383009	AQWCTACZQVBEIK-UHFFFAOYSA-N	550.659	0.695	0	20	KCAD	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2)cc1	514387211	DETFZYFNCVTAEK-UHFFFAOYSA-N	520.633	0.719	0	20	KCAD	
COCCNC(=O)CN1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)CC1	514405669	XITZYWDLQPNSEQ-UHFFFAOYSA-N	509.673	0.878	0	20	KCAD	
NC(=O)CC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(C(=O)c2ccccc2)CC1	514405227	SMBLAAROGKBFBW-LJQANCHMSA-N	516.576	0.355	0	20	KCAD	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1C[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O	2048510829	XBCNYXHGFODMSD-YGDSZAMDSA-N	791.756	0.473	0	20	KCAD	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(OC(=O)[C@H](N)c4ccc(O)cc4)cc3)C(=O)N2[C@H]1C(=O)O	2048529562	OVFFWPNAJZNMPB-NPGRCNIMSA-N	514.560	0.629	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCN(CC(=O)NC4CC4)CC3)CC2=O)cc1	514384784	WYDNVVCILQVOHO-SFHVURJKSA-N	505.641	0.493	0	20	KCAD	
COCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1c(O)nc(=O)n(CC(C)C)c1N	514379244	QSPFICXCWDNOIJ-UHFFFAOYSA-N	523.612	0.810	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)N1CCN(CC(=O)N2CCCCC2)CC1	514401760	DCQDBWDMKUYFHB-UHFFFAOYSA-N	597.760	0.545	0	20	KCAD	
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	514405279	VJNKEIAIFMFTPN-LPHOPBHVSA-N	535.648	0.395	0	20	KCAD	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2CCN(C(=O)CN3CCOCC3)CC2)c1	514393307	WHAXNBZAIDPSBC-UHFFFAOYSA-N	502.037	0.395	0	20	KCAD	
COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514387539	OQGJHWRNTKSHAA-ICSRJNTNSA-N	509.625	0.497	0	20	KCAD	
CCN(C(=O)[C@H](C)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1)[C@@H]1CCS(=O)(=O)C1	514403023	PELCVXSDWTWDDI-DLBZAZTESA-N	503.643	0.434	0	20	KCAD	
CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)nc2c1	514386565	SNEVDSQBQOZQOU-AWEZNQCLSA-N	502.640	0.502	0	20	KCAD	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2sccc2S(=O)(=O)N2CCOCC2)CC1	514394256	LAVWOOYZEJVMHJ-UHFFFAOYSA-N	504.612	0.521	0	20	KCAD	
CC(=O)N[C@H]1[C@H](OCCCCC(=O)NCCCCCCO)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2241742453	SWSWEHKMJSIDQL-PRDVQWLOSA-N	546.614	0.498	0	20	KCAD	
CCCCn1c(N)c(N(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c(O)nc1=O	514296932	SUKBOUOZXAEFQP-UHFFFAOYSA-N	506.585	0.461	0	20	KCAD	
O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	514388611	QYUKTRPOJGIBPA-UHFFFAOYSA-N	505.597	0.961	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c(C(=O)OC)c1C	514296448	LVFSJCYLWCKOIP-JKSUJKDBSA-N	591.730	0.880	0	20	KCAD	
COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1	514391385	IOCFTKQFUGCMBN-UHFFFAOYSA-N	527.621	0.775	0	20	KCAD	
NC(=O)CC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(Cc2ccncc2)CC1	514402119	FWOHLMIVWBSWEO-IBGZPJMESA-N	503.581	0.110	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514401904	BGLCVZLIIGLVKW-MRXNPFEDSA-N	573.059	0.996	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NCCNC(C)=O)c(C(=O)OC)c1C	514380930	RUKJGCIAEWXYAS-LBPRGKRZSA-N	509.628	0.282	0	20	KCAD	
COCCCN(C(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1)c1c(O)nc(=O)n(CC(C)C)c1N	514300912	SNQWVWXCWQPQGH-UHFFFAOYSA-N	564.665	0.723	0	20	KCAD	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCN(Cc4ccccc4)CC3)CC2)cc1	514387252	DVFDHVFRJBSSCM-UHFFFAOYSA-N	549.719	0.669	0	20	KCAD	
CCOC(=O)c1c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)sc(C(=O)OC)c1CC(=O)OC	514301408	ZUDYEPSXDCAKHY-CQSZACIVSA-N	545.636	0.170	0	20	KCAD	
CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12	203152392	CXAGHAZMQSCAKJ-XAWJAOTISA-N	523.546	0.656	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(C(=O)OC)c1C	514296443	LVFSJCYLWCKOIP-CVEARBPZSA-N	591.730	0.880	0	20	KCAD	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1	514303637	XMPJMTUATZADGI-UHFFFAOYSA-N	528.697	0.886	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1	514400951	GQTFRPRCCFCRAA-HNNXBMFYSA-N	502.615	0.685	0	20	KCAD	
O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514401526	YEPIWDMORNQYSW-XMMPIXPASA-N	576.679	0.788	0	20	KCAD	
CC1(C)NC(=O)N(CCCC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)C1=O	514393862	ADELALSKYHLIRG-UHFFFAOYSA-N	527.987	0.614	0	20	KCAD	
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)NN)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	2048532100	CZYMRRLTXOIYIH-MXSMSXNCSA-N	523.660	0.417	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(C(=O)c2ccco2)CC1	514299265	JAIDOBYVPVZPMB-UHFFFAOYSA-N	504.594	0.575	0	20	KCAD	
COCCCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1)c1c(O)nc(=O)n(CC(C)C)c1N	514378887	JKURFAYPRBHHLF-UHFFFAOYSA-N	564.665	0.723	0	20	KCAD	
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c(C)c1C	514381837	AGICOYLLWAUGSX-IBGZPJMESA-N	514.670	0.548	0	20	KCAD	
COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC	514405243	SWWWDYVPFXLKRW-UHFFFAOYSA-N	527.621	0.710	0	20	KCAD	
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC[C@@H](C(=O)N2CCOCC2)C1	514302566	GQRGBBKYFJDZAF-LJQANCHMSA-N	507.609	0.956	0	20	KCAD	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)CC2)c1	514381169	ZXWVEHXAMUAWEL-NRFANRHFSA-N	520.652	0.766	0	20	KCAD	
NC(=O)c1ccc(C(F)(F)F)n(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1=O	514393518	DDWXDNGCGARYKJ-UHFFFAOYSA-N	502.471	0.303	0	20	KCAD	
C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	514388224	REQSSHVBHRTLGG-GOEBONIOSA-N	508.460	0.789	0	20	KCAD	
COCCN(C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(O)nc(=O)n(CC(C)C)c1N	514295609	LFVWWFLSTAYCLY-UHFFFAOYSA-N	537.639	0.820	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)CC1	514299772	HZACXINTEZADGJ-UHFFFAOYSA-N	534.660	0.827	0	20	KCAD	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)CC1	514302952	HLJHXYWWEMORAO-OALUTQOASA-N	518.658	0.183	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)OC)c(O)nc1=O	514377993	BENOMWXQPPVQSD-QGZVFWFLSA-N	503.556	0.601	0	20	KCAD	
O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	514384296	NAWMJNKCKMGKMA-GOSISDBHSA-N	543.645	0.425	0	20	KCAD	
COc1ccc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	514295630	FPTVOTRAQCBLHY-QZTJIDSGSA-N	502.611	0.524	0	20	KCAD	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)nc(C(C)C)nc21	514386374	MLOJYRIZBDHXDV-MRXNPFEDSA-N	538.696	0.447	0	20	KCAD	
Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1O	514393334	XDUZVLXICHWBNI-UHFFFAOYSA-N	520.542	0.640	0	20	KCAD	
CCn1c(=O)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2cc(S(=O)(=O)N(C)C)ccc21	514386157	GCYHLJOYVANBCY-UHFFFAOYSA-N	581.648	0.106	0	20	KCAD	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@H](CCS(C)(=O)=O)C1=O	514390112	YLIBOQSBSHIRCZ-KRWDZBQOSA-N	514.626	0.933	0	20	KCAD	
COCCN(C(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)[C@H]1CCS(=O)(=O)C1	514401230	PYCVXINPQPWEJK-KRWDZBQOSA-N	538.486	0.418	0	20	KCAD	
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	514405281	VJNKEIAIFMFTPN-VQIMIIECSA-N	535.648	0.395	0	20	KCAD	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCc1nnc2ccccn12	752724466	JJHMCRVCSBSMFU-INIZCTEOSA-N	500.002	0.823	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	514384694	UIBXTFFHLADXGV-UHFFFAOYSA-N	552.675	0.784	0	20	KCAD	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)CC1	514302946	HLJHXYWWEMORAO-MOPGFXCFSA-N	518.658	0.183	0	20	KCAD	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C2)c1csnn1	1793501338	HYLDPFUYQVORLV-IVWMJMPLSA-N	500.002	0.763	0	20	KCAD	
O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514401525	YEPIWDMORNQYSW-DEOSSOPVSA-N	576.679	0.788	0	20	KCAD	
COCCNC(=O)CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1	514403663	XNQCGSSCJGREOV-UHFFFAOYSA-N	537.502	0.818	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)CC1	514383598	HJZYTEQHFLYTNR-UHFFFAOYSA-N	550.659	0.490	0	20	KCAD	
C[C@@H]1CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC2=C1CC[C@H]2C	2048510840	CMWCOGXNTXNBEV-GOIGYIMQSA-N	516.628	0.208	0	20	KCAD	
CC(C)(CO)C(=O)SCCO[P@@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O	143044050	FGHMGRXAHIXTBM-BSKUKORFSA-N	626.629	0.921	0	20	KCAD	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	206175866	IWGQIIQKNORCPQ-OSAVLUCMSA-N	514.560	0.587	0	20	KCAD	in-vitro
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	514300385	NCGHHNPIZABRCH-RTBURBONSA-N	520.073	0.841	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(O)nc1=O	514377992	BENOMWXQPPVQSD-KRWDZBQOSA-N	503.556	0.601	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC1)c(=O)n2Cc1ccccc1	514389776	MIODBWIZXXFYDY-DHIUTWEWSA-N	579.702	0.703	0	20	KCAD	
CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)s1	514404679	ILMIVEIBENDMCW-AWEZNQCLSA-N	507.637	0.650	0	20	KCAD	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O	514301908	GXWZIGNOLUYOSJ-QFIPXVFZSA-N	542.014	0.478	0	20	KCAD	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2)cc1	514404283	ATTVQFNNQPQWMG-UHFFFAOYSA-N	569.706	0.920	0	20	KCAD	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	514377360	SECMJQOZABVDBS-CALCHBBNSA-N	541.026	0.933	0	20	KCAD	
CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCN)cc1	223111665	CNKMVFCYQSFWSZ-HOFKKMOUSA-N	658.757	0.370	0	20	KCAD	
O=C(CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514393708	JQWSJEQCBKZJCS-MOPGFXCFSA-N	512.702	0.871	0	20	KCAD	
CSC[C@H]1O[C@@H](n2cnc3c(NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)ncnc32)[C@H](O)[C@@H]1O	2241961153	UCFANGLSZPWOLU-XSQPHGAISA-N	875.081	0.179	0	20	KCAD	
O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514385204	CJEOAMKBQUNCQJ-ROUUACIJSA-N	506.650	0.999	0	20	KCAD	
Cc1cnc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N3CC[C@H](C)C[C@H]3C(=O)O)cccc2c1	2048532299	XBDLKMBSCAVLDV-WBAXXEDZSA-N	549.610	0.988	0	20	KCAD	
O=C(CN1CCN([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1)N1CCOCC1	514374338	AOBVKUUHGPLCKF-QGZVFWFLSA-N	512.348	0.400	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1	514296499	RMPIWSLEASJGCV-UHFFFAOYSA-N	567.642	0.836	0	20	KCAD	
COc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)N3CCN(CC(=O)NC4CC4)CC3)cc2)ccc1NC(C)=O	514299604	GZABFBHUEHAZDF-UHFFFAOYSA-N	586.671	0.607	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(CC)CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	514295698	GCVDRTTYWVCOAJ-LJQANCHMSA-N	543.664	0.416	0	20	KCAD	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(S(N)(=O)=O)s3)CC2)cc1	514380122	FUNROKWTBICCSX-UHFFFAOYSA-N	514.651	0.633	0	20	KCAD	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1	514391383	INEALCJNQPKRGK-SFHVURJKSA-N	549.718	0.799	0	20	KCAD	
O=C(CSc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514393772	JQWSJEQCBKZJCS-RTBURBONSA-N	512.702	0.871	0	20	KCAD	
CCCCN(C(=O)CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)[C@@H]1CCS(=O)(=O)C1	514401070	KYNKBJBTJADJOB-MRXNPFEDSA-N	515.683	0.813	0	20	KCAD	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1	514297953	YBTDVFKVLRZJAI-OYRHEFFESA-N	547.678	0.963	0	20	KCAD	
CC(C)CN(C(=O)CN1CCCN(S(C)(=O)=O)CC1)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514302036	LEYYOUMIGPIMFS-UHFFFAOYSA-N	506.629	0.536	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)NC(=O)N[C@H]1CCS(=O)(=O)C1	514403577	NRTVMQSLAAVMPA-LBPRGKRZSA-N	513.425	0.313	0	20	KCAD	
CC(C)(C)OC(=O)Cn1cc(CN(CC(F)(F)CCC(N)=O)C(=O)c2cc(C(=O)NCc3cn(CCO)nn3)cc(C(=O)NCc3cn(Cc4ccc(OCC(N)=O)cc4)nn3)c2)nn1	642880685	KTGZTXSULWKYGD-UHFFFAOYSA-N	906.909	0.111	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(O)nc1=O	514298007	ZAXDOWCPSFOETM-UHFFFAOYSA-N	509.585	0.564	0	20	KCAD	
CC(C)(C)NC(=O)CN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1	514405343	SRULRSMMWVNFIB-UHFFFAOYSA-N	500.065	0.705	0	20	KCAD	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	514376112	BZKKFINHRLYXDX-UHFFFAOYSA-N	536.632	0.482	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514401058	KQMBBQJEZFZALL-MRXNPFEDSA-N	539.507	0.631	0	20	KCAD	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)CC2)c1	514381170	ZXWVEHXAMUAWEL-OAQYLSRUSA-N	520.652	0.766	0	20	KCAD	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N(CCOC)[C@@H]3CCS(=O)(=O)C3)nc(C(C)C)nc21	514403028	PEPOMFCYJKCKPB-OAHLLOKOSA-N	527.669	0.778	0	20	KCAD	
CN(C)S(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	514388732	XODSDNNVXGDFLM-UHFFFAOYSA-N	503.624	0.436	0	20	KCAD	
Cc1cc(NC(=O)CN2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)cc3)CC2)no1	514391108	FSYFFCHOTJDVOG-UHFFFAOYSA-N	500.375	0.807	0	20	KCAD	
CCc1ccccc1NC(=O)CN1CCN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1	514402612	DAWSDKZGJBLJGQ-QFIPXVFZSA-N	573.672	0.716	0	20	KCAD	
C[C@H](NC(=O)c1ccco1)C(=O)NCCCN1CCN(CCCNC(=O)[C@H](C)NC(=O)c2ccco2)CC1	514387596	KDXHAOKKDLSOMP-PMACEKPBSA-N	530.626	0.440	0	20	KCAD	
Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	514378411	FILNQJLSJHODCD-UHFFFAOYSA-N	509.606	0.886	0	20	KCAD	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1	514391641	MNWDLLSSCUFAMU-UHFFFAOYSA-N	585.730	0.454	0	20	KCAD	
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	514389096	ZCDMGJQGBGGLAC-CQSZACIVSA-N	549.647	0.696	0	20	KCAD	
COc1ccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	514297228	TVACJRWSNDLWEM-OALUTQOASA-N	516.638	0.453	0	20	KCAD	
CC(C)(C)NC(=O)CN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1	514300749	STDKZCHPCQNYHT-UHFFFAOYSA-N	544.516	0.814	0	20	KCAD	
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2048510843	GCXZYZYMPZQBSP-NWIKKXBKSA-N	682.804	0.280	0	20	KCAD	
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)C[C@](O)(CC(=O)N[C@H]2CC(C(=O)OCO)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)C(=O)O)C1	2048529137	KHLUTHNXYZPCEM-FIARAMIDSA-N	782.885	0.425	0	20	KCAD	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1CN1CCOCC1	514388512	ZNXNAXJTIRPPDT-JOCHJYFZSA-N	509.650	0.917	0	20	KCAD	
COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514387542	OQGJHWRNTKSHAA-UYAOXDASSA-N	509.625	0.497	0	20	KCAD	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1	514387798	QYBQSYUVQCHZPL-OAQYLSRUSA-N	537.660	0.884	0	20	KCAD	
CC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	514378059	DVPCDLQMMLPNAA-UHFFFAOYSA-N	523.589	0.472	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(CC)CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	514295694	GCVDRTTYWVCOAJ-IBGZPJMESA-N	543.664	0.416	0	20	KCAD	
CCOC(=O)c1c(NC(=O)CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)sc(C(=O)OC)c1CC(=O)OC	514390942	CQJLHVQLXPPWRO-AWEZNQCLSA-N	538.623	0.650	0	20	KCAD	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1	514395804	UPEADPPTTHCQSY-UHFFFAOYSA-N	566.658	0.286	0	20	KCAD	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	514384324	OAIUVRAYYXAPST-SFHVURJKSA-N	557.672	0.734	0	20	KCAD	
CC(C)(CNC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCOCC1	514386817	DGNVHPGRZDNECI-UHFFFAOYSA-N	503.463	0.982	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCN(Cc3cc(=O)n4ccsc4n3)CC1)c(=O)n2Cc1ccccc1	514402391	HZCTYPYIBROABT-UHFFFAOYSA-N	590.666	0.468	0	20	KCAD	
COc1ccc([C@@H](CNC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)N2CCOCC2)cc1	514298844	IICHWJDLBHYRAW-JOCHJYFZSA-N	504.609	0.865	0	20	KCAD	
CCCn1c(CCC(=O)N(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	514380019	HGLMQFUZJQOEHY-IBGZPJMESA-N	583.733	0.552	0	20	KCAD	
CC(C)NC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)CC1	514384129	MBFOLDIXKSMEPA-UHFFFAOYSA-N	521.684	0.980	0	20	KCAD	
CSC[C@H]1O[C@@H](n2cnc3c(NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]45)ncnc32)[C@H](O)[C@@H]1O	2241961150	UCFANGLSZPWOLU-JJKMDNTFSA-N	875.081	0.179	0	20	KCAD	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C)c1=O	514300700	QPRBXQHHLYMSSV-UHFFFAOYSA-N	523.472	0.115	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	514387452	MWOUCTBRYMXOJG-UHFFFAOYSA-N	528.603	0.804	0	20	KCAD	
O=C(CSc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514393771	JQWSJEQCBKZJCS-RBUKOAKNSA-N	512.702	0.871	0	20	KCAD	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	514383045	FIANEOQSHVJOTJ-MRXNPFEDSA-N	507.581	0.517	0	20	KCAD	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)cc2)CC1	514387658	HRCPKIUGRGKZFT-UHFFFAOYSA-N	521.415	0.865	0	20	KCAD	
COc1ccc(S(=O)(=O)NC2CC2)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	514394972	YGSCIGKZRYWXAQ-UHFFFAOYSA-N	531.634	0.958	0	20	KCAD	
COc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	514295624	FPTVOTRAQCBLHY-MSOLQXFVSA-N	502.611	0.524	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	514377587	APSBMBVVWNZGCB-UHFFFAOYSA-N	525.605	0.989	0	20	KCAD	
NC(=O)CSc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)s1	514391733	PQJJKOGPQDYPPA-UHFFFAOYSA-N	531.663	0.512	0	20	KCAD	
O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NC(=O)N[C@H]1CCS(=O)(=O)C1	514298795	GFJNCMQOKKGUOJ-HNNXBMFYSA-N	508.988	0.021	0	20	KCAD	
CCn1c(SCCn2cnc3c2c(=O)n(C)c(=O)n3C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	514304436	UGBGNSGMICGPJO-UHFFFAOYSA-N	533.636	0.617	0	20	KCAD	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1	514390253	CYAZESAPNHVZSE-UHFFFAOYSA-N	543.643	0.660	0	20	KCAD	
CCn1c(=O)c(=O)n(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cc(S(=O)(=O)N(C)C)ccc21	514392042	SPMVLWAMAUNDMU-UHFFFAOYSA-N	566.658	0.533	0	20	KCAD	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O	514301907	GXWZIGNOLUYOSJ-JOCHJYFZSA-N	542.014	0.478	0	20	KCAD	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(CC(=O)N2CCOCC2)CC1	514384557	PXHLNABNHIASCE-FQEVSTJZSA-N	507.657	0.665	0	20	KCAD	
C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H](O)[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	2048518070	FZEHHXRFTMAICH-RCCUDKMOSA-N	756.927	0.413	0	20	KCAD	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cc(S(=O)(=O)N(C)C)ccc1=O	514402813	FGVIPZUIBXIPSX-UHFFFAOYSA-N	542.636	0.545	0	20	KCAD	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	514300551	NXQWPEGCVZABGM-UHFFFAOYSA-N	524.621	0.603	0	20	KCAD	
CC(C)CCN(CC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514395427	KCGIGSCHDNKSIV-KRWDZBQOSA-N	520.612	0.445	0	20	KCAD	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)CC2)c1	514403246	XOWHRPUIACHSHS-UHFFFAOYSA-N	520.633	0.571	0	20	KCAD	
Cc1cnc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N3CC[C@H](C)C[C@@H]3C(=O)O)cccc2c1	100031849	XBDLKMBSCAVLDV-JCGIZDLHSA-N	549.610	0.988	0	20	KCAD	
CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	514377524	YWEHEAMMAPPFMR-UHFFFAOYSA-N	519.628	0.949	0	20	KCAD	
CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)c1	514387789	LQCROQUTYIOPAL-UHFFFAOYSA-N	594.759	0.273	0	20	KCAD	
NS(=O)(=O)c1ccc(CCNC(=O)CCN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	514391373	IJWGUNDSDSWDNJ-UHFFFAOYSA-N	512.629	0.919	0	20	KCAD	
O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514400985	HYLCXHKOLFSCCC-KRWDZBQOSA-N	501.627	0.238	0	20	KCAD	
CCOC(=O)c1c(C)oc2ncn(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(=O)c12	514392244	WBZBWKCCYYXQBT-UHFFFAOYSA-N	546.558	0.779	0	20	KCAD	
Cn1c(=O)c(C(=O)CSc2nnc(CCC(N)=O)n2C[C@H]2CCCO2)c(N)n(Cc2ccccc2)c1=O	514394429	NBEGDPVFEOIGLK-MRXNPFEDSA-N	527.607	0.341	0	20	KCAD	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1	514387796	QYBQSYUVQCHZPL-NRFANRHFSA-N	537.660	0.884	0	20	KCAD	
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	514389095	ZCDMGJQGBGGLAC-AWEZNQCLSA-N	549.647	0.696	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)NCc2ccc(OC)c(C(=O)OC)c2)c(O)nc1=O	514379183	ONQKXCNUHOSAPE-UHFFFAOYSA-N	519.555	0.812	0	20	KCAD	
CC(C)NC(=O)CN1CCN(C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccc(Cl)cc2)CC1	514387502	NXRBBJXVINNNLC-GOSISDBHSA-N	523.077	0.090	0	20	KCAD	
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3cc(OC)cc(OC)c3)CC2)c1	514390080	XEAVUJZUKNXKOJ-UHFFFAOYSA-N	511.578	0.815	0	20	KCAD	
O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	514302347	DHEBMERDCABYPD-UHFFFAOYSA-N	600.666	0.969	0	20	KCAD	
CCOc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(S(N)(=O)=O)cc4)CC3)C2=O)cc1	514387212	DFEJZSZKTPAAAN-FQEVSTJZSA-N	522.605	0.371	0	20	KCAD	
O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	514404793	NAGSWLXNDYLBBE-UHFFFAOYSA-N	520.564	0.414	0	20	KCAD	
NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(C=O)cc1	202446405	CAXZOLSIKSTMBB-UHFFFAOYSA-N	676.801	0.370	0	20	KCAD	
CC(C)Cn1c(N)c(C(=O)CNc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(C)c1=O	514301241	YOKSUPYCOXSQGD-UHFFFAOYSA-N	514.004	0.754	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)NC(=O)N[C@H]1CCS(=O)(=O)C1	514382055	DPDYLNSDLRHRRY-LBPRGKRZSA-N	513.425	0.313	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)c1	514384648	ROMZMJNSWPNNPT-UHFFFAOYSA-N	513.642	0.834	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)c(Br)c1	514401807	FGIMZGUZRZFDHL-ZDUSSCGKSA-N	511.416	0.940	0	20	KCAD	
Cn1ncc2c(=O)n(CC(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)cnc21	514405368	UKPCIOUOBNFKQX-UHFFFAOYSA-N	501.388	0.487	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514401383	WHIBBMOFOLHHSG-QFIPXVFZSA-N	520.677	0.477	0	20	KCAD	
COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1	514403547	MOXTZTYHIQYGIT-HXUWFJFHSA-N	508.641	0.385	0	20	KCAD	
CS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CSc2nc[nH]n2)C3)c1	1801919350	VHLZAUKOIOKIJZ-DPIQGUFMSA-N	500.002	0.857	0	20	KCAD	
C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(C)=O)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	1857523755	WZAAXYBBKLYKDH-SDDXPSMISA-N	969.128	0.855	0	20	KCAD	
Cc1ccc(NC(=O)CSc2nnc(CCC(N)=O)n2C[C@@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1	514303522	WTWROKBNXCBVLE-SFHVURJKSA-N	552.679	0.935	0	20	KCAD	
Cc1cc(NC(=O)CN2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)no1	514392085	TYBNFJFRYIVORO-UHFFFAOYSA-N	505.597	0.719	0	20	KCAD	
CCOC(=O)c1c(C)oc2ncn(CC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)c12	514386064	BNRRUVFKNBAESK-GOSISDBHSA-N	510.503	0.985	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCN(CC(=O)NC(C)C)CC3)CC2=O)cc1	514383520	GBCVVIAPQZKPQW-IBGZPJMESA-N	507.657	0.739	0	20	KCAD	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	514304735	YATNAWWDHXPRCO-LJQANCHMSA-N	537.616	0.482	0	20	KCAD	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)N3CCOCC3)CC2)cc1	514388192	QGEGSHNKKWKYMM-HXUWFJFHSA-N	542.705	0.986	0	20	KCAD	
COc1ccc(NC(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)cc1S(=O)(=O)N1CCCCC1	514293295	SUDHXAWJBGXGTA-UHFFFAOYSA-N	512.610	0.921	0	20	KCAD	
O=C(CN1CCCN(CC(=O)N2CCN(C(=O)c3ccco3)CC2)CC1)N1CCN(C(=O)c2ccco2)CC1	514388434	YJOSRJLHSZVFOA-UHFFFAOYSA-N	540.621	0.149	0	20	KCAD	
C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O	1857523740	DMOITSDMIOZNIQ-SDDXPSMISA-N	969.128	0.855	0	20	KCAD	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O	514383125	CNWFXLLEFASIPB-CYBMUJFWSA-N	500.371	0.587	0	20	KCAD	
O=C(NCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccccc1I	514383443	DQYJATQIQGBCPQ-UHFFFAOYSA-N	500.337	0.024	0	20	KCAD	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCCNC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	514383730	JEZGWEASQZULOM-UHFFFAOYSA-N	610.715	0.263	0	20	KCAD	
CCOC(=O)C=c1sc(=Cc2ccc(OCc3ccc(C(=O)OC)o3)c(OC)c2)c(=O)n1CC(=O)N1CCOCC1	514298073	UGYCLKQYEITVCC-UHFFFAOYSA-N	586.619	0.908	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514401903	BGLCVZLIIGLVKW-INIZCTEOSA-N	573.059	0.996	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1	514394116	PSTCKONKPRGUQJ-UHFFFAOYSA-N	505.597	0.788	0	20	KCAD	
CCn1c(=O)c(=O)n(CC(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)c2cc(S(=O)(=O)N(C)C)ccc21	514296531	ISBUZTDPCVNLFF-OAQYLSRUSA-N	528.587	0.560	0	20	KCAD	
CC(C)(C)NC(=O)CN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)CC1	514387451	MWOTUFDFBOTLCU-UHFFFAOYSA-N	501.600	0.330	0	20	KCAD	
CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(S(N)(=O)=O)c3)CC2)cc1OCC	514394599	OZJLYLFMNWXRJW-UHFFFAOYSA-N	533.650	0.827	0	20	KCAD	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	255286996	ZGVRGXGXZKITGK-OVTRSHBNSA-N	756.927	0.413	0	20	KCAD	
Cn1c(=O)c2c(ncn2CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)n(C)c1=O	514390797	VVUFTAANEYOUBW-UHFFFAOYSA-N	545.441	0.181	0	20	KCAD	
O=C1CN(c2ccc(NC(=O)C(=O)NCCCN3CCN(c4ccccc4Cl)CC3)cn2)CCN1	521264805	NZXSAXMMKHDCCP-UHFFFAOYSA-N	500.003	0.938	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)CC1	514300560	OIXFBAMIZTWNTH-UHFFFAOYSA-N	536.632	0.813	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514388397	XXNHQQBFHGNFEE-INIZCTEOSA-N	539.507	0.631	0	20	KCAD	
CC1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)C1=O	514377800	JVKUWWKKQCBOSU-UHFFFAOYSA-N	508.475	0.918	0	20	KCAD	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)COCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCN1C(=O)C=CC1=O	2048528802	BENZIHFYRZCGIE-NJUCZJDQSA-N	902.934	0.233	0	20	KCAD	
O=C(CN1CCN([C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1)N1CCOCC1	514374334	AOBVKUUHGPLCKF-KRWDZBQOSA-N	512.348	0.400	0	20	KCAD	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1C[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O	2048510827	XBCNYXHGFODMSD-QSABKMGZSA-N	791.756	0.473	0	20	KCAD	
Cc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)N2CCOCC2)o1	514390543	NPFNCJOKVSCCOW-NRFANRHFSA-N	540.664	0.826	0	20	KCAD	
Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1O	514404751	LNKQSAJCGTYPTF-UHFFFAOYSA-N	541.630	0.747	0	20	KCAD	
CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCC(C(=O)N(C)C)CC1	514380365	INRGPDSRLUMHIE-NRFANRHFSA-N	540.708	0.886	0	20	KCAD	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1	514380852	VWJGTQBMMOKZBH-AZUAARDMSA-N	513.638	0.584	0	20	KCAD	
Cn1c(=O)c2c(ncn2CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)n(C)c1=O	514390667	SJVVDVVCMKVDTK-UHFFFAOYSA-N	559.649	0.474	0	20	KCAD	
CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	514301726	DACLZBQXIUNLJN-UHFFFAOYSA-N	506.625	0.783	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)c(O)nc1=O	514378011	BUEREBQXBBAYCE-UHFFFAOYSA-N	535.602	0.072	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)N3CCN(CC(=O)NC4CC4)CC3)CC2)c(C(=O)OC)c1C	514403706	ZHOSZMLDNKLHLE-UHFFFAOYSA-N	570.690	0.453	0	20	KCAD	
O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnsn1)C2	1800872317	RPKXHFBKTKSNRU-IVWMJMPLSA-N	500.002	0.763	0	20	KCAD	
COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)ccc1C	514404752	LNTNYLFOEZGYEZ-UHFFFAOYSA-N	530.603	0.948	0	20	KCAD	
COCCN(C(=O)CN1CCN(Cc2nc(O)c3c(C)c(C)sc3n2)CC1)[C@@H]1CCS(=O)(=O)C1	514403162	JOWHGECQRGFDCJ-QGZVFWFLSA-N	511.670	0.793	0	20	KCAD	
COc1ccc(NC(=O)Cn2cc(Br)c(O)nc2=O)cc1S(=O)(=O)N1CCOCC1	514386996	BWMCVUBDDBSDJI-UHFFFAOYSA-N	503.331	0.380	0	20	KCAD	
COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N3CCN(c4ncnc5c4cnn5C)CC3)C2=O)cc1	514395970	YERJCIPCXKHKJH-VWLOTQADSA-N	506.567	0.964	0	20	KCAD	
CCNC(=O)[C@@H](C)NC(=O)CSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	514299081	DDHDGROFNUGKES-CQSZACIVSA-N	502.615	0.029	0	20	KCAD	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc([C@H]4CCS(=O)(=O)C4)n3C)CC2)cc1C	514391530	MCMVRHRPLXIVQU-KRWDZBQOSA-N	527.694	0.959	0	20	KCAD	
CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	514402824	RLUIJKLKKYGNNX-UHFFFAOYSA-N	517.607	0.061	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514388399	XXNHQQBFHGNFEE-MRXNPFEDSA-N	539.507	0.631	0	20	KCAD	
O=C(CN1CCN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1)NCc1ccccc1	514393112	NVURFPNFHDKWKY-UHFFFAOYSA-N	541.674	0.760	0	20	KCAD	
CCn1c(=O)c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2cc(S(=O)(=O)N(C)C)ccc21	514381451	FSZAHBXQQBSOJA-UHFFFAOYSA-N	579.657	0.093	0	20	KCAD	
COC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(I)cc1)C(=O)OC)C(=O)OC	2048528821	DRXORNVWVVYTHQ-GJZGRUSLSA-N	548.330	0.954	0	20	KCAD	
CN(C)C(=O)CN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1	514387887	SPSZVJZNYUVZSV-UHFFFAOYSA-N	522.491	0.049	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(C(=O)C(=O)N3CCOCC3)CC1)n2CC	514393399	ZNWSHILRCDJNBC-UHFFFAOYSA-N	562.693	0.549	0	20	KCAD	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)c1	514392796	CJDQCBGUQWWBJH-UHFFFAOYSA-N	501.609	0.886	0	20	KCAD	
O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)CN4C(=O)NC5(CCCCC5)C4=O)CC3)c(Cl)cc2N1	514403067	QNYSLHWRGJAJJA-UHFFFAOYSA-N	539.998	0.759	0	20	KCAD	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl	514295853	IBBINGBKGHJLOH-GFCCVEGCSA-N	519.951	0.789	0	20	KCAD	
CCCCN(C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1c(O)nc(=O)n(CCC)c1N	514292001	KCOJKCPDTSTPSU-UHFFFAOYSA-N	508.601	0.721	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1	514294844	BUWMVDHBTRSPGL-UHFFFAOYSA-N	526.637	0.421	0	20	KCAD	
CCN(C(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)[C@@H]1CCS(=O)(=O)C1	514300775	PYDLTEFOQPUWDC-MRXNPFEDSA-N	508.460	0.791	0	20	KCAD	
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1	2382215133	ZSTBSABHKHAHNU-ZBHHGKBUSA-N	587.485	0.255	0	20	KCAD	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1	514301870	FQHGUIWATLTDSK-JOCHJYFZSA-N	571.121	0.882	0	20	KCAD	
O=C(CN1CCN(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1)Nc1ccc(F)cc1	514384960	VQOFDTBRNSXRQQ-XMMPIXPASA-N	525.581	0.893	0	20	KCAD	
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O	38139504	FWRZDNFXFFWBGP-LHHMAMHXSA-N	520.531	0.163	0	20	KCAD	
CC(C)CN(C(=O)CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)[C@H]1CCS(=O)(=O)C1	514295513	BYOFESIIBVEADR-INIZCTEOSA-N	515.683	0.669	0	20	KCAD	
O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	514384297	NAWMJNKCKMGKMA-SFHVURJKSA-N	543.645	0.425	0	20	KCAD	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1C[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O	2048510828	XBCNYXHGFODMSD-QUVXBOPWSA-N	791.756	0.473	0	20	KCAD	
CCOc1ccc(S(=O)(=O)NCC(=O)N2CCN(CC(=O)Nc3cc(C)on3)CC2)cc1OCC	514391428	IZFYPQCLKRLBCJ-UHFFFAOYSA-N	509.585	0.842	0	20	KCAD	
O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514385203	CJEOAMKBQUNCQJ-QZTJIDSGSA-N	506.650	0.999	0	20	KCAD	
N=c1nc(O)c2c([nH]1)NC(=O)[C@]2(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1[nH]c2[nH]c(=N)nc(O)c2c1CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	2037769718	MYCCYMLLSPAQLR-DENHUSMCSA-N	868.817	0.736	0	20	KCAD	
COCCN(C(=O)CCC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1c(O)nc(=O)n(CC(C)C)c1N	514402896	GXNMUGKJCZHILC-UHFFFAOYSA-N	509.585	0.989	0	20	KCAD	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	77287010	PXDYILJJHOVNLO-NZMWSZMZSA-N	590.799	0.976	0	20	KCAD	in-vitro
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1	514385800	VDTPBQWBYNJKKH-UHFFFAOYSA-N	523.637	0.840	0	20	KCAD	
O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	514389928	RTYGTIMVYFRKLR-UHFFFAOYSA-N	519.605	0.540	0	20	KCAD	
Cc1cc(NC(=O)CN2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCOCC3)CC2)no1	514404117	ZEEZJHGMPIBRTB-UHFFFAOYSA-N	520.612	0.466	0	20	KCAD	
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c(C)c1C	514292387	KSTPRWRSTATQRZ-UHFFFAOYSA-N	516.624	0.509	0	20	KCAD	
O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	514385164	AMHLNFADSYXFDD-UHFFFAOYSA-N	544.652	0.867	0	20	KCAD	
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	514293598	WAZUKYGHBKNHMM-UHFFFAOYSA-N	545.039	0.946	0	20	KCAD	
Cc1ccn2c(CN3CCN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C)nc2c1	514402403	IJNODHTYEUJIIJ-NRFANRHFSA-N	570.672	0.979	0	20	KCAD	
COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	514402343	OKJFHMDZOCVDTQ-LJQANCHMSA-N	531.587	0.942	0	20	KCAD	
COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1C(=O)OC	514300849	SKKPAFSKLWSYKI-UHFFFAOYSA-N	553.615	0.982	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)N(C)CC(=O)NC3CC3)CC2)c(C(=O)OC)c1C	514384578	QSQQRMHGYXIPFR-UHFFFAOYSA-N	515.610	0.767	0	20	KCAD	
CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)cc1S(=O)(=O)N1CCOCC1	514385394	HBRAVWCAWSZMLS-UHFFFAOYSA-N	556.663	0.937	0	20	KCAD	
Cc1ccc(NC(=O)CSc2nnc(CCC(N)=O)n2C[C@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1	514303511	WTWROKBNXCBVLE-GOSISDBHSA-N	552.679	0.935	0	20	KCAD	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	514380312	LTYQBVRTIWCPSU-LJQANCHMSA-N	556.707	0.463	0	20	KCAD	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ncccn2)CC1	514401303	SKXCRUOXEUGSSQ-KRWDZBQOSA-N	502.018	0.560	0	20	KCAD	
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@@]6(O)[C@@H]5CC[C@@H]4C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2048510844	GCXZYZYMPZQBSP-QKOYGNLRSA-N	682.804	0.280	0	20	KCAD	
COCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NCCCC[C@H](NC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O	1857523856	ZWXXNJUHFRYALT-KDXMTYKHSA-N	967.110	0.588	0	20	KCAD	
O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	514402850	RZFDUIKDQUCSLX-UHFFFAOYSA-N	506.672	0.186	0	20	KCAD	
COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1	514402627	PVQAYFABGSMUEW-UHFFFAOYSA-N	509.606	0.863	0	20	KCAD	
C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCOCC1)CS2	15326559	OHEQIKKGWGVVRV-DENIHFKCSA-N	510.638	0.937	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c(C(=O)OC)c1C	514383389	CYDIAGBPWRDNNO-CYBMUJFWSA-N	566.657	0.896	0	20	KCAD	
COc1ccc([C@H](CNC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)N2CCOCC2)cc1	514298845	IICHWJDLBHYRAW-QFIPXVFZSA-N	504.609	0.865	0	20	KCAD	
CN(C(=O)Cn1cc(I)c(=O)c(I)c1)[C@H]1CCS(=O)(=O)C1	514402036	KCLDVDLODOMGSD-QMMMGPOBSA-N	536.129	0.703	0	20	KCAD	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	514291626	HPJVFLJMNYVQHQ-UHFFFAOYSA-N	525.605	0.746	0	20	KCAD	
COCCCn1cnnc1SCC(=O)N(CCOC)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514404747	LHYHAQNAYYLXRG-UHFFFAOYSA-N	503.585	0.979	0	20	KCAD	
O=C1CN(c2ccc(NC(=O)C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cn2)CCN1	410424118	QWYHNAKFQWRLTI-UHFFFAOYSA-N	500.003	0.938	0	20	KCAD	
CCCCN(C(=O)CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1c(O)nc(=O)n(CCC)c1N	514402845	FZMXNABWFLNPPS-UHFFFAOYSA-N	530.655	0.961	0	20	KCAD	
CCOc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1S(=O)(=O)N1CCCCC1	514381856	AIBHFTLBWPUAOU-UHFFFAOYSA-N	504.569	0.646	0	20	KCAD	
COCCCN(C(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O)c1c(O)nc(=O)n(CC(C)C)c1N	514401113	MPAHSCKBBOWVOG-UHFFFAOYSA-N	512.567	0.629	0	20	KCAD	
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)c1	514388703	WXBFORFBYMHRDD-UHFFFAOYSA-N	543.645	0.702	0	20	KCAD	
COc1ccc(NC(=O)Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)cc1S(=O)(=O)N1CCOCC1	514391525	KKQNXUFUVBTBFV-UHFFFAOYSA-N	518.470	0.634	0	20	KCAD	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1	514387557	JOFPSWJCLSRRFC-JOCHJYFZSA-N	516.576	0.919	0	20	KCAD	
Cc1cnc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N3CC[C@@H](C)C[C@H]3C(=O)O)cccc2c1	100154735	XBDLKMBSCAVLDV-JLSDUUJJSA-N	549.610	0.988	0	20	KCAD	
O=C(CSCc1nc(O)c2c3c(sc2n1)CCC3)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	514392872	GCFSCIGQAMOTRI-UHFFFAOYSA-N	505.622	0.648	0	20	KCAD	
CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)c(O)nc1=O	514299865	JPEDVPMLUXGEGS-UHFFFAOYSA-N	550.638	0.477	0	20	KCAD	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O	2048510823	JOKOHWLSQAZHFX-XQUAJFKQSA-N	873.814	0.864	0	20	KCAD	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	514384323	OAIUVRAYYXAPST-GOSISDBHSA-N	557.672	0.734	0	20	KCAD	
CCCCN(C(=O)CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)[C@H]1CCS(=O)(=O)C1	514401069	KYNKBJBTJADJOB-INIZCTEOSA-N	515.683	0.813	0	20	KCAD	
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	514293011	QSMLCUFDZHUPMW-UHFFFAOYSA-N	510.594	0.292	0	20	KCAD	
CC[C@H]1OC(=O)[C@H](CO)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	2048529288	FOKFKPIVUOKMAB-QSXXHLMTSA-N	764.995	0.873	0	20	KCAD	
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	2048532125	GYAFVDDBCLKRJK-JOCBIADPSA-N	553.642	0.735	0	20	KCAD	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	514377362	SECMJQOZABVDBS-IRXDYDNUSA-N	541.026	0.933	0	20	KCAD	
CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1	514405423	VZUAGETZFUJTBK-UHFFFAOYSA-N	509.635	0.930	0	20	KCAD	
CS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	514402838	RUPOGPJRVKKERR-UHFFFAOYSA-N	502.592	0.557	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)CC2)c(C(=O)OC)c1C	514292103	KNUPGLNZKYAJGH-FQEVSTJZSA-N	536.650	0.724	0	20	KCAD	
CCOC(=O)C=c1sc(=Cc2ccc(C=c3sc(=CC(=O)OCC)n(CC(=O)N(CC)CC)c3=O)cc2)c(=O)n1CC(=O)N(CC)CC	514298206	WUJWNUUAYZFTFW-UHFFFAOYSA-N	698.864	0.215	0	20	KCAD	
O=C1CN(c2ccc(NC(=O)C(=O)NCCCN3CCN(c4ccncc4)CC3)cc2Cl)CCN1	748485718	BFTATVPOFCFMDE-UHFFFAOYSA-N	500.003	0.938	0	20	KCAD	
COCCCN(C(=O)CSc1nncn1CCOC)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514375247	NRFLLBQYVRCDGV-UHFFFAOYSA-N	503.585	0.979	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2c1	514392084	TWGVKUQNUFLBRL-UHFFFAOYSA-N	526.666	0.858	0	20	KCAD	
CCN(CC)C(=O)CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1	514390553	NZHPAJIACBEMRW-UHFFFAOYSA-N	508.641	0.871	0	20	KCAD	
COCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c(O)nc1=O	514382376	LOWTZUMNNDVJMM-UHFFFAOYSA-N	520.395	0.674	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1	514295435	JILYYVLSOQUMKP-UHFFFAOYSA-N	524.621	0.855	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)c(O)nc1=O	514384937	XIHDSOSATNELJU-UHFFFAOYSA-N	536.611	0.087	0	20	KCAD	
CCN1CCC(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1	514400815	BFNCQFWCHVPAGN-UHFFFAOYSA-N	516.064	0.832	0	20	KCAD	
COc1ccc(NC(=O)COc2ccc(C(=O)N3CCN(C(=O)C(=O)N4CCOCC4)CC3)cc2OC)cc1	514402696	KXUABEFCCQRWFR-UHFFFAOYSA-N	540.573	0.865	0	20	KCAD	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCc1nnc2ccccn12	752724491	JJHMCRVCSBSMFU-MRXNPFEDSA-N	500.002	0.823	0	20	KCAD	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@@]4(C)O	2048510824	JOKOHWLSQAZHFX-YUTPEKBUSA-N	873.814	0.864	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1	514380895	YEWUAPQBBVWXHY-UHFFFAOYSA-N	514.601	0.551	0	20	KCAD	
COc1ccc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1S(=O)(=O)NC1CCCC1	514390585	PTKOCQRRGCWGFG-UHFFFAOYSA-N	508.597	0.059	0	20	KCAD	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@@]4(C)O	2048510822	JOKOHWLSQAZHFX-LTSHDFTISA-N	873.814	0.864	0	20	KCAD	
COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)CC2)c1	514404701	JBAAZNBULQRJNP-SFHVURJKSA-N	517.670	0.682	0	20	KCAD	
NC[C@H]1CN(c2ccc(NCCOCC(=O)NC[C@H]3CN(c4ccc(N5CCOCC5=O)cc4)C(=O)O3)cc2)C(=O)O1	2048532311	ZKDLADTZLSNEOL-ZEQRLZLVSA-N	582.614	0.904	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1	514388540	ORFDNYMWCHFMOA-UHFFFAOYSA-N	579.701	0.736	0	20	KCAD	
C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(CC(=O)N2CCOCC2)CC1	514384558	PXHLNABNHIASCE-HXUWFJFHSA-N	507.657	0.665	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC1	514301954	JKQKUUYLSCTMBK-UHFFFAOYSA-N	538.623	0.825	0	20	KCAD	
COCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)[C@H]1CCS(=O)(=O)C1	514388535	ZZPJRGHECFBENL-KRWDZBQOSA-N	538.486	0.418	0	20	KCAD	
O=C(C(=O)N1CCN(S(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)CC1)N1CCOCC1	514402196	LLOWMTRSXSEIJP-UHFFFAOYSA-N	530.390	0.231	0	20	KCAD	
Cn1cnc2c1c(=O)n(CCCN1CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC1)c(=O)n2C	514389428	GQPXXLFKNDUZIK-UHFFFAOYSA-N	500.503	0.248	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3S(=O)(=O)N3CCOCC3)CC2)cc1	514392568	YVUUPOOSAIZPQR-UHFFFAOYSA-N	515.635	0.924	0	20	KCAD	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	514291046	CVJLCKGFWRGAKQ-UHFFFAOYSA-N	503.002	0.285	0	20	KCAD	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	514380309	LTYQBVRTIWCPSU-IBGZPJMESA-N	556.707	0.463	0	20	KCAD	
COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CN2CCN([C@H](C)C(=O)NC3CC3)CC2)c1C(=O)OC	514405097	OVIWWXBNPMHZTM-CYBMUJFWSA-N	524.596	0.260	0	20	KCAD	
O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	514387945	KEEIJZBUZXFWCP-UHFFFAOYSA-N	502.546	0.448	0	20	KCAD	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C1	514388078	ONPJEMSBWGCIJJ-BGYRXZFFSA-N	528.697	0.518	0	20	KCAD	
Cc1c(NC(=O)CSCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(=O)n(-c2ccccc2)n1C	514384038	KDYNZKURSNVZCN-UHFFFAOYSA-N	514.652	0.923	0	20	KCAD	
O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	514384261	MHWAKCJYYFLTGG-UHFFFAOYSA-N	542.661	0.854	0	20	KCAD	
O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	514299061	CXWDCYOJSIROAF-NRFANRHFSA-N	548.643	0.705	0	20	KCAD	
C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	514388223	REQSSHVBHRTLGG-GDBMZVCRSA-N	508.460	0.789	0	20	KCAD	
N=c1nc(O)c2c([nH]1)NC(=O)[C@@]2(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1[nH]c2[nH]c(=N)nc(O)c2c1CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	2037769717	MYCCYMLLSPAQLR-CGDPJZLSSA-N	868.817	0.736	0	20	KCAD	
COCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c(O)nc1=O	514392201	VLUZSZZVVICGMK-UHFFFAOYSA-N	530.401	0.129	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1	514297796	XOQMPFRCMPSJKE-UHFFFAOYSA-N	506.585	0.890	0	20	KCAD	
COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	514402337	OKJFHMDZOCVDTQ-IBGZPJMESA-N	531.587	0.942	0	20	KCAD	
O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	514382749	CSLWBEVSTLRXHC-UHFFFAOYSA-N	531.559	0.938	0	20	KCAD	
COCCN(C(=O)CN1CCN(Cc2nc(O)c3c(C)c(C)sc3n2)CC1)[C@H]1CCS(=O)(=O)C1	514403157	JOWHGECQRGFDCJ-KRWDZBQOSA-N	511.670	0.793	0	20	KCAD	
CCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)c2)CC1	514395621	OQSYHUAJDFXGTC-UHFFFAOYSA-N	537.664	0.749	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514303233	VVPWYOVCGPXVJK-KRWDZBQOSA-N	583.958	0.740	0	20	KCAD	
COc1ccc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1	514393048	LWULKTWGWXETIX-OALUTQOASA-N	536.651	0.505	0	20	KCAD	
O=C(Cn1cnc2sccc2c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	514297653	WCYFNIQJDPLPBV-UHFFFAOYSA-N	519.605	0.954	0	20	KCAD	
Cn1ncc2c(=O)n(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)cnc21	514300471	VMFRMAPEGQMKJA-UHFFFAOYSA-N	501.569	0.390	0	20	KCAD	
Cn1cnc2c1c(=O)n(CC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1N1CCOCC1)c(=O)n2C	514379936	FMBHQZVYZPXOQZ-UHFFFAOYSA-N	545.622	0.084	0	20	KCAD	
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(c1ccc2c(C)cc(=O)oc2c1)[C@@H](CCSC)C(N)=O	642813706	UZEOYMQFABBACS-ZZTDLJEGSA-N	659.762	0.995	0	20	KCAD	
CC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	514402279	NIMYKLWMDASVBF-UHFFFAOYSA-N	533.611	0.161	0	20	KCAD	
Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)nn1-c1ccccc1C(F)(F)F	514402976	UWHRBEAJQMUKHF-UHFFFAOYSA-N	515.514	0.895	0	20	KCAD	
COc1ccc(OC)c(S(=O)(=O)N2CCN([C@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)c1	514401202	PFDBUULCUXGQJG-GOSISDBHSA-N	520.608	0.976	0	20	KCAD	
NS(=O)(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1	514405490	WTMCBKAYRSIMHP-UHFFFAOYSA-N	510.594	0.444	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)c(O)nc1=O	514377694	FLCGSTVPZCIRIW-QGZVFWFLSA-N	517.539	0.668	0	20	KCAD	
COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	514387537	OQGJHWRNTKSHAA-AZUAARDMSA-N	509.625	0.497	0	20	KCAD	
CC[C@H](c1nnc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1CCN1CCOCC1)N(C)C	514291409	DWNTXHDOMJTYCT-HXUWFJFHSA-N	539.728	0.721	0	20	KCAD	
COCCN(C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1	514386322	KIKZBLPLEWUNLY-CYBMUJFWSA-N	513.642	0.079	0	20	KCAD	
CCOC(=O)c1c[nH]nc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1	514394886	VRJPIJDLUQTCEN-UHFFFAOYSA-N	533.972	0.266	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2)CC1	514294803	BJJMBWQXQHSZCI-UHFFFAOYSA-N	538.623	0.825	0	20	KCAD	
C[Si](c1cc(C(=O)O)cc(C(=O)O)c1)(c1cc(C(=O)O)cc(C(=O)O)c1)c1cc(C(=O)O)cc(C(=O)O)c1	1848350126	MJAQIFIPIIUEBN-UHFFFAOYSA-N	538.493	0.976	0	20	KCAD	
O=C(O)CCOCCOCCOCCOCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1857790733	CAANPUBZFFRWQP-SFHVURJKSA-N	521.523	0.041	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514303238	VVPWYOVCGPXVJK-QGZVFWFLSA-N	583.958	0.740	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	514300384	NCGHHNPIZABRCH-RBUKOAKNSA-N	520.073	0.841	0	20	KCAD	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1	514380853	VWJGTQBMMOKZBH-ICSRJNTNSA-N	513.638	0.584	0	20	KCAD	
Cc1cc(NC(=O)CN2CCN(C(=O)CCc3nc4cc(S(=O)(=O)N(C)C)ccc4n3C)CC2)no1	514391557	MNKCLOMRTDOAGY-UHFFFAOYSA-N	517.612	0.836	0	20	KCAD	
O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514385202	CJEOAMKBQUNCQJ-MSOLQXFVSA-N	506.650	0.999	0	20	KCAD	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1	514385233	DSCPILJSTUERAG-UHFFFAOYSA-N	536.632	0.846	0	20	KCAD	
O=Cc1ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cc1	2332239836	IEIZTYCNCVEIPY-UHFFFAOYSA-N	749.848	0.903	0	20	KCAD	
COCCN(C(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O)c1c(O)nc(=O)n(CC(C)C)c1N	514394996	ZYMORGMSBCKUDN-UHFFFAOYSA-N	534.599	0.686	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)CC1)N1CCOCC1	514401799	DYDXGLIRDWUSDR-UHFFFAOYSA-N	516.407	0.704	0	20	KCAD	
CC[C@]1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C1=O	514402630	DDPKDZPFAQAWRE-QFIPXVFZSA-N	509.585	0.203	0	20	KCAD	
CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	514291773	HJTCITKXIOAYAS-HXUWFJFHSA-N	556.688	0.845	0	20	KCAD	
CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc3c(=O)[nH]c4ccccc4n23)c(O)nc1=O	514382368	LESAUHSQVNCIOB-UHFFFAOYSA-N	514.568	0.987	0	20	KCAD	
O=C(Cn1ncc2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	514405369	UMQZSSIVGOVXQV-UHFFFAOYSA-N	513.576	0.893	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)Nc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c(C(=O)OC)c1C	514383391	CYDIAGBPWRDNNO-ZDUSSCGKSA-N	566.657	0.896	0	20	KCAD	
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@H](C)C[C@@H]2C(=O)O)C1	13761988	KXNPVXPOPUZYGB-UOVPBQLFSA-N	508.645	0.703	0	20	KCAD	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C1	514388083	ONPJEMSBWGCIJJ-WOJBJXKFSA-N	528.697	0.518	0	20	KCAD	
CN(CCC(=O)Nc1cccc(S(N)(=O)=O)c1)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	514391929	QDWBXFFSJVRIKR-UHFFFAOYSA-N	574.081	0.907	0	20	KCAD	
CSC[C@H]1O[C@@H](n2cnc3c(NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@H]5NC(=O)N[C@@H]54)ncnc32)[C@H](O)[C@@H]1O	2241961151	UCFANGLSZPWOLU-PDTZVPISSA-N	875.081	0.179	0	20	KCAD	
Cc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)N2CCOCC2)o1	514390544	NPFNCJOKVSCCOW-OAQYLSRUSA-N	540.664	0.826	0	20	KCAD	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	514387933	JQWCRGYACKJXSR-UHFFFAOYSA-N	566.658	0.993	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)c(C(=O)OC)c1C	514295193	CLWPYWPLTMKBMS-UHFFFAOYSA-N	531.653	0.869	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514401382	WHIBBMOFOLHHSG-JOCHJYFZSA-N	520.677	0.477	0	20	KCAD	
CNS(=O)(=O)c1ccc(CNC(=O)CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1	514402290	NNIMVMKSFDQNOX-UHFFFAOYSA-N	592.743	0.674	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(O)nc1=O	514378964	KSDMFGKONFXBBO-UHFFFAOYSA-N	585.083	0.887	0	20	KCAD	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)CC2)cc1	514388191	QGEGSHNKKWKYMM-FQEVSTJZSA-N	542.705	0.986	0	20	KCAD	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(CC(=O)NCc4ccccc4)CC3)CC2)cc1	514393219	SDTJCYGJDIKXLO-UHFFFAOYSA-N	543.690	0.852	0	20	KCAD	
COC(=O)CNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1	514385855	WVWIEHKHLCQIFK-UHFFFAOYSA-N	546.602	0.699	0	20	KCAD	
COCCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	514405681	XWYBHVJSDHBUHQ-UHFFFAOYSA-N	500.927	0.544	0	20	KCAD	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)CC2)c1	514302245	NHWKSVVPVKRJHY-UHFFFAOYSA-N	554.647	0.183	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C[C@@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)c2)CC1	514296579	NNVXWDODSRMZOO-UXHICEINSA-N	513.638	0.348	0	20	KCAD	
COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1	514403546	MOXTZTYHIQYGIT-FQEVSTJZSA-N	508.641	0.385	0	20	KCAD	
O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	514388338	XBXVTVNNNWNKSV-GOSISDBHSA-N	538.614	0.343	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCCN(S(=O)(=O)c3c(C)noc3C)CC1)c(=O)n2Cc1ccccc1	514402666	RCUGHFWAJHKVAS-UHFFFAOYSA-N	599.670	0.582	0	20	KCAD	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(C(F)(F)F)ccc(C(N)=O)c3=O)CC2)cc1	514394485	VTGVHKMZPVTRKO-UHFFFAOYSA-N	516.498	0.898	0	20	KCAD	
O=C(CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(CC(=O)N2CCOCC2)CC1	514300166	KTQWQLHUNHNZRT-UHFFFAOYSA-N	512.938	0.640	0	20	KCAD	
CCCCN(C(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O)c1c(O)nc(=O)n(CCC)c1N	514296090	OYQAUDFZBRYTCJ-UHFFFAOYSA-N	510.617	0.967	0	20	KCAD	
COCCCn1c(O)nnc1SCC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1	514386287	JFOVGJMFANREOQ-UHFFFAOYSA-N	515.614	0.663	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCN(S(=O)(=O)c3ccc(OC)cc3)CC1)c(=O)n2Cc1ccccc1	514379761	UFWDDXWWHJFWJL-UHFFFAOYSA-N	596.666	0.596	0	20	KCAD	
COCCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1c(O)nc(=O)n(CC(C)C)c1N	514294864	CJBPNMJGJGAHCF-UHFFFAOYSA-N	509.585	0.501	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1	514296012	NNLLVNJFVVYXNM-UHFFFAOYSA-N	566.658	0.975	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N2CCN(C(C)=O)CC2)c(C(=O)OC)c1C	514380402	JVTUSPJSXGKMCG-CQSZACIVSA-N	535.666	0.720	0	20	KCAD	
CCOC(=O)c1c(C)oc2ncn(CC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(=O)c12	514386065	BNRRUVFKNBAESK-SFHVURJKSA-N	510.503	0.985	0	20	KCAD	
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@@]6(O)[C@@H]5CC[C@@H]4C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2048510841	GCXZYZYMPZQBSP-APJRUVSJSA-N	682.804	0.280	0	20	KCAD	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1	514383788	LOBQBUMWOWECKL-UHFFFAOYSA-N	539.632	0.871	0	20	KCAD	
COc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)N3CCN(CC(=O)NC(C)C)CC3)cc2)ccc1NC(C)=O	514394211	JIMGZKFXNPQLQJ-UHFFFAOYSA-N	588.687	0.853	0	20	KCAD	
O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)NCc1ccc(C(=O)N2CCOCC2)cc1	514394027	GDGSPSUKPUWJMS-UHFFFAOYSA-N	502.593	0.908	0	20	KCAD	
C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1N1CCOCC1)CS2	15326565	OHEQIKKGWGVVRV-UGKGYDQZSA-N	510.638	0.937	0	20	KCAD	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(N4CCNC(=O)C4)nc3)CC2)c1	514402086	FBPSPELHPQMLGV-UHFFFAOYSA-N	528.635	0.886	0	20	KCAD	
CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1	514302216	MUAQPMJELKBDJH-UHFFFAOYSA-N	560.681	0.245	0	20	KCAD	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	514380721	OESKWQWHEASWIJ-PKOBYXMFSA-N	514.670	0.813	0	20	KCAD	
COCCN(C(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)[C@@H]1CCS(=O)(=O)C1	514401231	PYCVXINPQPWEJK-QGZVFWFLSA-N	538.486	0.418	0	20	KCAD	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3sccc3S(=O)(=O)N3CCOCC3)CC2)c1	514303062	SEMFXXMKAFWGSP-UHFFFAOYSA-N	545.661	0.933	0	20	KCAD	
CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)ccc21	514384624	RSBQYFZLWCCRLL-UHFFFAOYSA-N	507.590	0.927	0	20	KCAD	
O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)N1CCN(Cc2ccc(Br)s2)CC1	514386854	GBZBXHSVKFHCBS-INIZCTEOSA-N	505.504	0.960	0	20	KCAD	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)Nc1ccc(C)c(S(N)(=O)=O)c1	514381924	BHWFGUKCBNEMDT-UHFFFAOYSA-N	572.687	0.982	0	20	KCAD	
CCOC(=O)c1c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)sc(C(=O)OC)c1CC(=O)OC	514301407	ZUDYEPSXDCAKHY-AWEZNQCLSA-N	545.636	0.170	0	20	KCAD	
COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1S(=O)(=O)N1CCOCC1	514377748	HOPZBPVJHXXKFV-UHFFFAOYSA-N	525.605	0.989	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c(O)nc1=O	514376249	FBOBYZNTMRUJMN-UHFFFAOYSA-N	538.627	0.898	0	20	KCAD	
O=C(O)c1cc(C(=O)O)cc([Si](c2cc(C(=O)O)cc(C(=O)O)c2)(c2cc(C(=O)O)cc(C(=O)O)c2)c2cc(C(=O)O)cc(C(=O)O)c2)c1	642881324	OBGGZEVURGEGQQ-UHFFFAOYSA-N	688.582	0.650	0	20	KCAD	
CCOC(=O)c1c(C)oc2ncn(CC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)c12	514401562	ZADUCDCVNZVMQK-UHFFFAOYSA-N	518.548	0.812	0	20	KCAD	
Cn1c(CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	514295306	CGTGQPMFGFUDDE-UHFFFAOYSA-N	535.648	0.533	0	20	KCAD	
O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(S(=O)(=O)NC2CC2)c1	514384285	MTICQUOXWJGCPU-KRWDZBQOSA-N	513.619	0.845	0	20	KCAD	
Cc1cc2cccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CC[C@H](C)C[C@@H]3C(=O)O)c2[n+]([O-])c1	2048532078	AHPZSGFSVZPXGS-JCGIZDLHSA-N	520.612	0.403	0	20	KCAD	
CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3N4C(=O)[C@@H](NC(=O)[C@H](NC(=O)N5CCN(CC)C(=O)C5=O)c5ccccc5)[C@H]4SC3(C)C)c3ccccc3)[C@H]2SC1(C)C	2048529578	PGLXNKBIZSMJNU-YDKVVQEJSA-N	877.015	0.643	0	20	KCAD	
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)c[nH]c2[nH]1	6142508	COZFORXRWZIVED-HOTGVXAUSA-N	556.532	0.016	0	20	KCAD	
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	514391826	REVMOUBVCMLGQX-CQSZACIVSA-N	501.608	0.495	0	20	KCAD	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc2)C1	514302165	CQJMYCOYMSPEKV-KDURUIRLSA-N	514.670	0.688	0	20	KCAD	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl	514295855	IBBINGBKGHJLOH-LBPRGKRZSA-N	519.951	0.789	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C[C@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)c2)CC1	514296582	NNVXWDODSRMZOO-WOJBJXKFSA-N	513.638	0.348	0	20	KCAD	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)cc1	514389604	KYKGBMDZDHTXOZ-GOSISDBHSA-N	514.626	0.933	0	20	KCAD	
COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)CC2)c1	514404700	JBAAZNBULQRJNP-GOSISDBHSA-N	517.670	0.682	0	20	KCAD	
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	514405278	VJNKEIAIFMFTPN-APWZRJJASA-N	535.648	0.395	0	20	KCAD	
COc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	514295633	FPTVOTRAQCBLHY-ROUUACIJSA-N	502.611	0.524	0	20	KCAD	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1	514297952	YBTDVFKVLRZJAI-NHCUHLMSSA-N	547.678	0.963	0	20	KCAD	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1	514402089	FHBYJFMVALCYRC-UHFFFAOYSA-N	518.621	0.679	0	20	KCAD	
Cn1c(=O)c2c(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)nc(C(C)(C)C)nc2n(C)c1=O	514377140	YNWFJCJVGXYFEU-UHFFFAOYSA-N	500.585	0.254	0	20	KCAD	
CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	514302340	DBZPYWJVDVDWOQ-UHFFFAOYSA-N	506.585	0.892	0	20	KCAD	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(CCNS(C)(=O)=O)cc3)CC2)c1	514390498	LVRDXNHDCZLWRF-UHFFFAOYSA-N	511.622	0.942	0	20	KCAD	
CC[C@@]1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C1=O	514402628	DDPKDZPFAQAWRE-JOCHJYFZSA-N	509.585	0.203	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1	514381482	GVHQTYPQFREIKQ-UHFFFAOYSA-N	536.676	0.901	0	20	KCAD	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ncccn2)CC1	514401304	SKXCRUOXEUGSSQ-QGZVFWFLSA-N	502.018	0.560	0	20	KCAD	
COCCn1cnc2c1c(=O)n(CC(=O)NC[C@H](C(C)C)N1CCOCC1)c(=O)n2Cc1ccccc1	514403843	RNVNCZVJOLJLKW-OAQYLSRUSA-N	512.611	0.527	0	20	KCAD	
O=C(CN1CCN(C(=O)c2ccco2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	514386801	CQPRNAAJVCQAMP-UHFFFAOYSA-N	518.592	0.732	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)N3CCOCC3)CC2)c(C(=O)OC)c1C	514395765	SMYOWUZDKIYUBU-UHFFFAOYSA-N	545.636	0.396	0	20	KCAD	
COc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1S(=O)(=O)N1CCOCC1	514401930	CEMMELLKQAWPRR-UHFFFAOYSA-N	533.632	0.744	0	20	KCAD	
COc1ccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	514297230	TVACJRWSNDLWEM-RBUKOAKNSA-N	516.638	0.453	0	20	KCAD	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C[C@@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)c2)CC1	514296573	NNVXWDODSRMZOO-PMACEKPBSA-N	513.638	0.348	0	20	KCAD	
COC(=O)c1csc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c1	514402030	JWMLNHHQHOQWQW-UHFFFAOYSA-N	508.621	0.633	0	20	KCAD	
CN(C)C(=O)CN1CCN(C(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)CC1	514401195	OZXLMODVFNDFSW-UHFFFAOYSA-N	506.456	0.532	0	20	KCAD	
COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC)cc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@@H](O)[C@@H]1O	169634911	BWUMQHHQRFRBKZ-MJRVOHGCSA-N	504.444	0.542	0	20	KCAD	
O=C(CN1CCN(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1)Nc1ccccc1	514383077	FUIQNFQPXSNQDL-XMMPIXPASA-N	507.591	0.754	0	20	KCAD	
Cc1cnc2c(S(=O)(=O)N[C@@H](CCCNC(=N)NN)C(=O)N3CC[C@@H](C)C[C@@H]3C(=O)O)cccc2c1	2048532231	QARLHQQFBQZENV-FHLIZLRMSA-N	519.628	0.670	0	20	KCAD	
CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(S(=O)(=O)NC)cc1	514401739	CSQDUSBVEZQFKW-UHFFFAOYSA-N	518.639	0.848	0	20	KCAD	
CC1(C)C[C@@H](NC(=O)CN2C(=O)NC(C)(C)C2=O)C[C@@](C)(CNC(=O)CN2C(=O)NC(C)(C)C2=O)C1	514383081	CGSFXMXJVJFQNE-JBEBIEQOSA-N	506.604	0.465	0	20	KCAD	
CCOC(=O)c1c(NC(=O)CN2CCN([C@H](C)C(=O)NC3CC3)CC2)sc(C(=O)OC)c1CC(=O)OC	514390943	CQJLHVQLXPPWRO-CQSZACIVSA-N	538.623	0.650	0	20	KCAD	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	514304734	YATNAWWDHXPRCO-IBGZPJMESA-N	537.616	0.482	0	20	KCAD	
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	514374752	GYJLYCHUGHDOAO-UHFFFAOYSA-N	510.594	0.292	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1	514385828	WEDGWKDONOZJRO-UHFFFAOYSA-N	553.663	0.404	0	20	KCAD	
O=C(CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)N1CCN(CC(=O)N2CCOCC2)CC1	514299780	IFHMICGOUDPGJL-UHFFFAOYSA-N	512.938	0.640	0	20	KCAD	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(C)=O)cc1	514380854	VWJGTQBMMOKZBH-QUCCMNQESA-N	513.638	0.584	0	20	KCAD	
CC(C)NC(=O)CN1CCN(C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccc(Cl)cc2)CC1	514387505	NXRBBJXVINNNLC-SFHVURJKSA-N	523.077	0.090	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c(C(=O)OC)c1C	514296447	LVFSJCYLWCKOIP-HZPDHXFCSA-N	591.730	0.880	0	20	KCAD	
CCCNC(=O)CNC(=O)C1CCN(S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)CC1	514300682	QCGCZVANTNTKGA-UHFFFAOYSA-N	503.599	0.673	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCN(CC(=O)NC4CC4)CC3)CC2=O)cc1	514384783	WYDNVVCILQVOHO-GOSISDBHSA-N	505.641	0.493	0	20	KCAD	
CCCn1c(CCC(=O)N(CC)CC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	514380020	HGLMQFUZJQOEHY-LJQANCHMSA-N	583.733	0.552	0	20	KCAD	
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1	514388398	SMXRYFKOPGNWRP-UHFFFAOYSA-N	559.644	0.507	0	20	KCAD	
O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCc1ccccc1CS(=O)(=O)N1CCOCC1	514390788	VODCKBCSTRIPOD-UHFFFAOYSA-N	539.632	0.605	0	20	KCAD	
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	1857777409	YTPBUIWNJRGZFW-CZSWUUJBSA-N	927.091	0.872	0	20	KCAD	
CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC(C)(C)N1CCOCC1	514377272	PRXZATHRBAUVLQ-NRFANRHFSA-N	542.724	0.786	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)cc1	514392861	FORSEOQNOIONQM-UHFFFAOYSA-N	536.651	0.267	0	20	KCAD	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CNS(=O)(=O)c3cccc(F)c3)CC2)c1	514300010	KTEBLQHUGFLKGU-UHFFFAOYSA-N	501.558	0.654	0	20	KCAD	
N=c1nc(O)c2c([nH]1)NC(=O)[C@@]2(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1[nH]c2[nH]c(=N)nc(O)c2c1CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	2037769724	MYCCYMLLSPAQLR-YHHXLQQPSA-N	868.817	0.736	0	20	KCAD	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	514378934	KCVFZYVMEZDWJT-UHFFFAOYSA-N	552.631	0.618	0	20	KCAD	
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c(O)nc1=O	514390379	IGBNZAPNWOJTPR-UHFFFAOYSA-N	522.566	0.702	0	20	KCAD	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCN(CC(=O)NC(C)C)CC3)CC2)c1	514299499	GYXRONJELJOIJT-UHFFFAOYSA-N	521.684	0.585	0	20	KCAD	
COCCCN(C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O)c1c(O)nc(=O)n(Cc2ccccc2)c1N	514382062	DVOSXEJQOJRJRI-UHFFFAOYSA-N	526.550	0.682	0	20	KCAD	
CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1	514300651	QLOMJPIECJKFPJ-HSZRJFAPSA-N	581.761	0.326	0	20	KCAD	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)c1	514301072	UINOXBDSMQVFCT-UHFFFAOYSA-N	556.663	0.429	0	20	KCAD	
CCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(O)nc1=O	514380219	JQFHJVWTARYJEH-UHFFFAOYSA-N	509.585	0.564	0	20	KCAD	
CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c(O)nc1=O	514295818	KZVIOBFZIGZEPP-UHFFFAOYSA-N	550.638	0.477	0	20	KCAD	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)CC1	514302956	HLJHXYWWEMORAO-RTBURBONSA-N	518.658	0.183	0	20	KCAD	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	514297110	NHPUIMIGPPRVJC-HXUWFJFHSA-N	529.681	0.841	0	20	KCAD	
COCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(O)nc1=O	514391871	RWYIUICOGYDRDV-UHFFFAOYSA-N	519.502	0.386	0	20	KCAD	
O=C([C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1)N1CCOCC1	514388496	VKAKNZRWEWYWSY-JOCHJYFZSA-N	501.561	0.974	0	20	KCAD	
O=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1	514300517	XQJGSVBIYVMCOY-CQSZACIVSA-N	539.964	0.928	0	20	KCAD	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	514380719	OESKWQWHEASWIJ-IEBWSBKVSA-N	514.670	0.813	0	20	KCAD	
O=C(CSc1nnc(O)n1C[C@@H]1CCCO1)N1CCN(C(=O)CSc2nnc(O)n2C[C@H]2CCCO2)CC1	514293048	RFRMIMXFWWODOS-IYBDPMFKSA-N	568.682	0.194	0	20	KCAD	
COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(C(=O)OC)c1C	514296446	LVFSJCYLWCKOIP-HOTGVXAUSA-N	591.730	0.880	0	20	KCAD	
COCCN(C(=O)CCC(=O)N1CCN(c2ccccn2)CC1)c1c(O)nc(=O)n(CC(C)C)c1N	514304753	YRFXFATZXKOIFY-UHFFFAOYSA-N	501.588	0.691	0	20	KCAD	
O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	514404514	GHPBWPZSHPXBNO-UHFFFAOYSA-N	506.625	0.323	0	20	KCAD	
CCCCn1c(N)c(N(C)C(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)c(O)nc1=O	514300921	TWANFMDIKWPFMJ-UHFFFAOYSA-N	506.585	0.461	0	20	KCAD	
CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CC(=O)N5C)CC3)ccc21	514302200	MJEIYYCGVZUDNF-UHFFFAOYSA-N	504.590	0.420	0	20	KCAD	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCN(CC(=O)Nc4cc(C)on4)CC3)CC2)c1	514301845	DWWOGKDXWFXXDM-UHFFFAOYSA-N	560.677	0.996	0	20	KCAD	
CS(=O)(=O)c1ccc(Cl)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CSc2nc[nH]n2)c1	1801303122	UWBDNCRWGYBRGR-DPIQGUFMSA-N	500.002	0.857	0	20	KCAD	
CC(C)Cn1c(N)c(C(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(O)nc1=O	514391783	QLSLEJNDNZYTQW-UHFFFAOYSA-N	503.585	0.800	0	20	KCAD	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	514403044	PSZHRCSYIPMLGF-UHFFFAOYSA-N	547.609	0.871	0	20	KCAD	
CCS(=O)(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)CC1	514394652	QIZQWJNHRULMLU-UHFFFAOYSA-N	535.044	0.566	0	20	KCAD