smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1C	216843105	VJIYVXOJEMGAPP-UHFFFAOYSA-N	439.559	1.741	70	40	IDIB	
CCS(=O)(=O)Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1	218638367	UZDGLJGSHFMKFF-UHFFFAOYSA-N	437.543	1.901	70	40	IDIB	
COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCCN1CCOCC1)S(C)(=O)=O	218485963	LHYRRLKQUPNKJD-AWEZNQCLSA-N	433.958	1.342	70	40	IDIB	
COc1cccc(-c2noc(CNC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)n2)c1	218772690	DGHYTYKMAICWEF-UHFFFAOYSA-N	445.501	1.918	70	40	IDIB	
O=C1C[C@@H](C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)CN1Cc1ccc2c(c1)OCO2	218080804	PYNPAQTUPDNUCS-RCCFBDPRSA-N	435.480	1.571	70	40	IDIB	
CS(=O)(=O)N(CC(=O)NCc1nc(-c2ccccc2)no1)c1ccc2c(c1)OCCO2	218434075	GTESDWBCSZWIPH-UHFFFAOYSA-N	444.469	1.590	70	40	IDIB	
CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)CC1	216862562	JAXWCJFWOBMGAS-UHFFFAOYSA-N	437.562	1.346	70	40	IDIB	
Cc1ccc(C(=O)NCCCN2CCC(C)CC2)cc1S(=O)(=O)N1CCN(C)CC1	216858770	OBIWJEOGROKQOQ-UHFFFAOYSA-N	436.622	1.783	70	40	IDIB	
CS(=O)(=O)N(CC(=O)NCc1nc(-c2cccs2)no1)c1ccc2c(c1)OCO2	218352873	IDDHPFAFKJCODD-UHFFFAOYSA-N	436.471	1.609	70	40	IDIB	
CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)C1CCN(S(=O)(=O)N(C)C)CC1	218565576	WGMYGHIEZLQCJY-UHFFFAOYSA-N	441.941	1.867	70	40	IDIB	
Cc1ccc(C(=O)NCCCN2CCCCCC2)cc1S(=O)(=O)N1CCN(C)CC1	216858301	BYOZWDPBKZQYBP-UHFFFAOYSA-N	436.622	1.927	70	40	IDIB	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1	217779936	CSOJIBDUSPFKHQ-YSIASYRMSA-N	428.533	1.886	70	40	IDIB	biogenic
CCS(=O)(=O)N(CC(=O)NCc1nc(-c2ccccc2)no1)c1ccc2c(c1)OCO2	218765251	LLFQMJGIQFSPFN-UHFFFAOYSA-N	444.469	1.938	70	40	IDIB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCN(C)CC2)C1	216827650	CFGAHCQWHPORTC-AWEZNQCLSA-N	429.970	1.960	70	40	IDIB	
O=C(NCCN1CCOCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	218438744	WODMKUOZTMJRSP-HXUWFJFHSA-N	431.514	1.091	70	40	IDIB	
CN1CCN(S(=O)(=O)c2cc(C(=O)N(C)[C@@H]3CCCC[C@H]3O)ccc2Cl)CC1	216873193	PWBDFKWCEQYLLF-IAGOWNOFSA-N	429.970	1.652	70	40	IDIB	
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1C1CN(S(=O)(=O)c2ccc(Br)cc2)C1	217741749	MTIDYYFHENOOER-GJZGRUSLSA-N	425.304	1.773	70	40	IDIB	
CC[C@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(S(C)(=O)=O)cc1	218329135	VXKNRLHAFJJNKI-INIZCTEOSA-N	436.511	1.502	70	40	IDIB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCCN1CCC(C)CC1	216864733	GVEPOGISCHRNJS-UHFFFAOYSA-N	436.622	1.783	70	40	IDIB	
Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CC[C@@H](Oc3cc(C)n(C)c(=O)c3)C2)c1	217771899	LLLUVDMNEWYWQK-QGZVFWFLSA-N	433.530	1.269	70	40	IDIB	
CCS(=O)(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	218638267	CPQCIOLQLDVYCU-UHFFFAOYSA-N	437.543	1.595	70	40	IDIB	
CC[C@H](C(=O)NCCCN1CCN(C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O	217016338	OYRSFLWKAVKEHS-GOSISDBHSA-N	431.002	1.638	70	40	IDIB	
CNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ccc1OC	216841358	ZRQKURDZHJUOJR-UHFFFAOYSA-N	446.529	1.243	70	40	IDIB	
Cn1c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCSCC1	217567222	VLRTUOMFEOVXSR-DLBZAZTESA-N	442.585	1.421	70	40	IDIB	
C[C@H](C(=O)NCCN(C)c1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	218647973	UPBORBDYRLWXHD-MRXNPFEDSA-N	433.530	1.865	70	40	IDIB	
CN1CCC(Oc2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)CC1	217020108	OBQRTNAUZDVKDA-SFHVURJKSA-N	438.594	1.294	70	40	IDIB	
COc1cccc(-c2noc(CNC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)n2)c1	218265346	RBMLJBUSFFPVSK-UHFFFAOYSA-N	434.449	1.967	70	40	IDIB	
COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	217802587	GECBPMWPXOXFKH-GBPOLFSSSA-N	437.452	1.182	70	40	IDIB	
COc1ccc(-c2noc(CN(C)C(=O)CN3C(=O)c4ccccc4S3(=O)=O)n2)cc1	218330508	RXBBZCMJSHWQLY-UHFFFAOYSA-N	442.453	1.548	70	40	IDIB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@@H]4C(=O)N(Cc5cccnc5)C(=O)[C@@H]43)[C@H]2C(=O)N1Cc1cccnc1	217489063	OROWPZZWTYLNEV-XAWFRAJHSA-N	428.448	1.195	70	40	IDIB	
COc1ccc(OC[C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216867451	RKYOHMZEZSASTM-KRWDZBQOSA-N	447.557	1.829	70	40	IDIB	
O=C(c1ccccc1)N1CCC(CN(CCS(=O)(=O)F)CCS(=O)(=O)F)CC1	1615610965	RXNSLJBEIFRHCS-UHFFFAOYSA-N	438.518	1.439	70	40	IDIB	
C[C@@H](C(=O)NCCC1CCN(C)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	216945397	XNFMOXVKVBFNBV-HNNXBMFYSA-N	425.551	1.460	70	40	IDIB	
CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1F	217971971	DUNWZFAYYDEVKT-UHFFFAOYSA-N	446.526	1.043	70	40	IDIB	
CN1CCC(Oc2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)CC1	218331229	WQRTYULULJHRJW-UHFFFAOYSA-N	429.498	1.943	70	40	IDIB	
Cc1c(NS(C)(=O)=O)cccc1C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21	218576899	VXVUERKZMAJUBU-UHFFFAOYSA-N	437.543	1.820	70	40	IDIB	
COc1ccc(-c2noc(CNC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)n2)cc1	218265407	SHJAJFAVLLGKJN-UHFFFAOYSA-N	434.449	1.967	70	40	IDIB	
CC1(C)N=C(N)N=C(N)N1c1cccc(CC(=O)Nc2ccc(S(=O)(=O)F)cc2)c1	43300528	NJLWMYZHNVATEF-UHFFFAOYSA-N	432.481	1.712	70	40	IDIB	
COC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4c3CCCC4)CC2)cc1	217978434	WRKZHLROGHXYOO-UHFFFAOYSA-N	432.502	1.153	70	40	IDIB	
COCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O	218453363	KZFCAMNXVGZJBQ-AWEZNQCLSA-N	437.493	1.995	70	40	IDIB	
O=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217580780	XQUKAYLGQXOATK-ZCNNSNEGSA-N	448.523	1.737	70	40	IDIB	
O=C(CNS(=O)(=O)c1cccc(F)c1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1	217658384	VEJJPFYGHQJENS-KRWDZBQOSA-N	429.477	1.836	70	40	IDIB	
CN(C)S(=O)(=O)N1CCC(C(=O)NCc2nc(-c3ccccc3Cl)no2)CC1	218564927	AUJKTQCSFVLWLN-UHFFFAOYSA-N	427.914	1.525	70	40	IDIB	
CCNS(=O)(=O)c1cc(C(=O)NCCc2ccccc2)ccc1N1CCN(C)CC1	216792874	JOCDNQXHLSSYRS-UHFFFAOYSA-N	430.574	1.709	70	40	IDIB	
CC1(C)N=C(N)N=C(N)N1c1ccc(OCCOc2ccc(S(=O)(=O)F)cc2)cc1	43307425	OIQSPSCUMIHGDS-UHFFFAOYSA-N	435.481	1.988	70	40	IDIB	
COc1ccc(-c2noc(CNC(=O)CN(c3ccccc3)S(C)(=O)=O)n2)c(OC)c1	218226414	XWBMGCJNSLPMRR-UHFFFAOYSA-N	446.485	1.836	70	40	IDIB	
Cc1cccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccccc2)c1C	218310512	JOEAVVBDGIFENB-UHFFFAOYSA-N	431.558	1.947	70	40	IDIB	
COC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OC)cc1	216788432	GRYABZNFXUKBHJ-UHFFFAOYSA-N	447.513	1.670	70	40	IDIB	
COc1ccc(-c2noc(CNC(=O)CN(c3cccc(OC)c3)S(C)(=O)=O)n2)cc1	218254672	VGPWHXKTSQNGQZ-UHFFFAOYSA-N	446.485	1.836	70	40	IDIB	
COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1	216857904	PEAWMINFSUPRDQ-UHFFFAOYSA-N	431.514	1.970	70	40	IDIB	
Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cn1	217969501	AZFYLQYVOLOWFD-UHFFFAOYSA-N	432.424	1.856	70	40	IDIB	
CCOC(=O)N1CCN(C(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)CC1	218480116	JQBJBKGKELVOJN-ZDUSSCGKSA-N	447.941	1.804	70	40	IDIB	
COc1ccc(S(=O)(=O)NCCC2CCN(C)CC2)cc1C(=O)N1CCOCC1	216942993	HCUBTZLSXCFQNJ-UHFFFAOYSA-N	425.551	1.178	70	40	IDIB	
CC(=O)Nc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c1	216886196	YCFUSSGILIIFNJ-UHFFFAOYSA-N	430.530	1.975	70	40	IDIB	
COc1ccc(-c2noc(CNC(=O)CN(c3ccc(OC)cc3)S(C)(=O)=O)n2)cc1	218256366	JVMITOFVKWMRPX-UHFFFAOYSA-N	446.485	1.836	70	40	IDIB	
COc1ccc(CCC(=O)NC2C[C@@H]3CC[C@H](C2)N3S(C)(=O)=O)c(OC)c1OC	217680420	HRFFRQUMRKXURD-MQVJKMGUSA-N	426.535	1.716	70	40	IDIB	
CCOc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1C	217697872	WFJVINVCFBIWIM-UHFFFAOYSA-N	427.548	1.754	70	40	IDIB	
CN(c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)S(C)(=O)=O	218340424	GDJJJRHPQMOPBS-UHFFFAOYSA-N	437.543	1.229	70	40	IDIB	
C[C@@H](C(=O)NCCN(C)c1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	218647896	UPBORBDYRLWXHD-INIZCTEOSA-N	433.530	1.865	70	40	IDIB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1	217851127	HAWDXCPMKPSBOK-CQSZACIVSA-N	443.485	1.941	70	40	IDIB	
CN1CCC(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1	216945120	BDHTYAZUDMPDDG-UHFFFAOYSA-N	429.970	1.823	70	40	IDIB	
CSc1ccc(S(=O)(=O)NCCCN2CCN(C)CC2)cc1C(=O)N1CCCC1	217016978	GXXHDJLEQUUWKB-UHFFFAOYSA-N	440.635	1.560	70	40	IDIB	
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NC[C@H]3C[C@@H]4C=C[C@H]3C4)C2=O)cc1OC	217912314	UCHGZJJQLWTGEK-XDNAFOTISA-N	427.501	1.885	70	40	IDIB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2cnn(C)c2)C1	217973110	RFCKBFKWQTUOML-AWEZNQCLSA-N	444.517	1.944	70	40	IDIB	
Cc1ccc(C(=O)NCCN(C)c2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1	216858966	YTYCLWPOLDWIHS-UHFFFAOYSA-N	430.574	1.797	70	40	IDIB	
COc1cccc2cc(C(=O)N3CCCN(S(=O)(=O)c4cnn(C)c4)CC3)c(=O)oc12	217968611	MFODKJGBHNBYQU-UHFFFAOYSA-N	446.485	1.072	70	40	IDIB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCCN3CCCC3)c2)CC1	216879927	IMEUWSGSCXTJGU-UHFFFAOYSA-N	428.986	1.492	70	40	IDIB	
COc1cc(CNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc(OC)c1OC	218418023	MCDAFBRBMFZKSP-UHFFFAOYSA-N	437.518	1.642	70	40	IDIB	
COc1ccc(N(CC(=O)NCc2nc(-c3ccccc3)no2)S(C)(=O)=O)cc1OC	218261243	DEQBNAXHJUBNAN-UHFFFAOYSA-N	446.485	1.836	70	40	IDIB	
CN1CCN(c2ccc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)cc2)CC1	218763954	UQERCDANKAECDU-UHFFFAOYSA-N	446.573	1.847	70	40	IDIB	
COC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)CC1	216880096	YMKKUTJNPCFSHX-UHFFFAOYSA-N	443.953	1.301	70	40	IDIB	
O=C1[C@@H]2[C@H](C(=O)N1Cc1cccnc1)[C@@H]1C=C[C@H]2[C@H]2C(=O)N(Cc3cccnc3)C(=O)[C@H]12	217489154	OROWPZZWTYLNEV-BGSOWLKRSA-N	428.448	1.195	70	40	IDIB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccc2c(c1)OCO2	216788875	ZYEZMZMNXAJNKN-UHFFFAOYSA-N	447.513	1.290	70	40	IDIB	
CN(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)S(C)(=O)=O	218332647	HBHSCTTZENLFSY-UHFFFAOYSA-N	437.543	1.229	70	40	IDIB	
COc1ccc2cnn(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(=O)c2c1OC	217987768	SNDSMIGPHCWWCI-GOEBONIOSA-N	436.468	1.221	70	40	IDIB	
O=C(NCCN1CCOCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	218438663	WODMKUOZTMJRSP-FQEVSTJZSA-N	431.514	1.091	70	40	IDIB	
COc1cccc(-c2noc(CNC(=O)CN(c3ccccc3F)S(C)(=O)=O)n2)c1	218263144	CVXVPFLJQAUZHH-UHFFFAOYSA-N	434.449	1.967	70	40	IDIB	
COc1cccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)N(C)C)CC3)n2)c1	218565360	ZMCOUNISEYOZDB-UHFFFAOYSA-N	437.522	1.222	70	40	IDIB	
COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1Cl	217698089	DGGLUDCKOWZGOJ-UHFFFAOYSA-N	433.939	1.709	70	40	IDIB	
COc1ccc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216867290	NWZJGLPOJZZPCY-UHFFFAOYSA-N	431.558	1.994	70	40	IDIB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(NC(C)=O)cc1	216788811	XZEQFEZJLKPMDK-UHFFFAOYSA-N	446.529	1.842	70	40	IDIB	
CCOC(=O)N1CCN(C(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)CC1	218480047	JQBJBKGKELVOJN-CYBMUJFWSA-N	447.941	1.804	70	40	IDIB	
COc1ccc(-c2noc(CNC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)n2)cc1	218323745	QSFCCGWKMMAALF-UHFFFAOYSA-N	434.449	1.967	70	40	IDIB	
CSc1ccc(S(=O)(=O)NCCC2CCN(C)CC2)cc1C(=O)N1CCOCC1	217017163	YZXQPXQMBSMCDY-UHFFFAOYSA-N	441.619	1.891	70	40	IDIB	
CS(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccccc1Br	218273989	PVUZHZRXVGODLM-UHFFFAOYSA-N	434.356	1.054	70	40	IDIB	
Cc1cccc(-c2noc(CNC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)n2)c1	218420572	XMIXDKJUHKRSOG-UHFFFAOYSA-N	429.502	1.974	70	40	IDIB	
CC[C@H](C(=O)NCCCN1CCN(C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O	217016008	XOCDQOKYOWXGIN-GOSISDBHSA-N	431.002	1.638	70	40	IDIB	
Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1NS(C)(=O)=O	218586215	TZIKWBBHAWMBPY-UHFFFAOYSA-N	437.543	1.820	70	40	IDIB	
CC1(C)N=C(N)N=C(N)N1c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1	43307703	GSIUJSNPJKROIZ-UHFFFAOYSA-N	448.480	1.548	70	40	IDIB	
COC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1	216861423	GXEIUFIYLDPKRM-UHFFFAOYSA-N	431.514	1.970	70	40	IDIB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCN(C)CC3)C2)c1	216826019	ILFLGBJTZJJWDY-HNNXBMFYSA-N	425.551	1.315	70	40	IDIB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1	217851187	HAWDXCPMKPSBOK-AWEZNQCLSA-N	443.485	1.941	70	40	IDIB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)[C@@H]3CCCC[C@H]3O)c2)CC1	216881005	VRXAXONEBFHNCR-QZTJIDSGSA-N	429.970	1.652	70	40	IDIB	
COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1OC	216866464	IRXBAKDMPNVUAZ-UHFFFAOYSA-N	447.557	1.612	70	40	IDIB	
COC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1	216854521	VTZDONWFHUHLSM-UHFFFAOYSA-N	431.514	1.970	70	40	IDIB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2cnn(C)c2)CC1	217973557	RZYDNTASBBBDHW-UHFFFAOYSA-N	445.505	1.443	70	40	IDIB	
CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C1CCN(S(=O)(=O)N(C)C)CC1	218565691	KLRBLPZDDBTIAH-UHFFFAOYSA-N	441.941	1.867	70	40	IDIB	
Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NS(C)(=O)=O	218586140	GDYKATJRSLKBSK-UHFFFAOYSA-N	437.543	1.513	70	40	IDIB	
O=S(=O)(OCC(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F)C(F)(F)F	100165785	JYJOPNQTICQFGE-UHFFFAOYSA-N	426.206	1.989	70	40	IDIB	
CC(=O)Nc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1	216885165	AHCSASXQQWTMLJ-UHFFFAOYSA-N	430.530	1.975	70	40	IDIB	
COc1ccc(-c2noc(CNC(=O)CN(c3ccccc3OC)S(C)(=O)=O)n2)cc1	218311958	AFSWBZNSEBAAHS-UHFFFAOYSA-N	446.485	1.836	70	40	IDIB	
COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c(OC)c1OC	218416263	BEKYVTYUVVTCRB-UHFFFAOYSA-N	437.518	1.642	70	40	IDIB	
CN1CCN(S(=O)(=O)c2cc(C(=O)NCCCN3CCCCC3)ccc2Cl)CC1	216871713	WMAFGKCBUXISNI-UHFFFAOYSA-N	443.013	1.882	70	40	IDIB	
CC[C@@H](NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1)c1ccc(S(C)(=O)=O)cc1	218564521	SIELCACGWBYVAD-QGZVFWFLSA-N	431.580	1.176	70	40	IDIB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1nc(-c2ccccc2)no1	218629835	LFRBSXXRRIQZSQ-UHFFFAOYSA-N	442.497	1.996	70	40	IDIB	
Cc1ccc(-c2noc(CNC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)n2)cc1	218420687	JJPGUAZWRQQNBM-UHFFFAOYSA-N	429.502	1.974	70	40	IDIB	
COc1ccc(OC[C@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1	218352360	WTXLIIJBWKFOOY-AWEZNQCLSA-N	436.486	1.774	70	40	IDIB	
CCS(=O)(=O)N(CC(=O)NCCN(C)c1ccccc1)c1ccc2c(c1)OCCO2	218765842	QSXROKCUNIGADP-UHFFFAOYSA-N	433.530	1.867	70	40	IDIB	
CC[C@@H](C(=O)NCCCN1CCN(C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O	217015966	XOCDQOKYOWXGIN-SFHVURJKSA-N	431.002	1.638	70	40	IDIB	
Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCC3(CC2)OCCO3)cn1	217973219	PLSACMKLSFOOBE-UHFFFAOYSA-N	430.490	1.507	70	40	IDIB	
CN(c1ccccc1C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21)S(C)(=O)=O	218340539	IMMHEUDEUFYJNS-UHFFFAOYSA-N	437.543	1.536	70	40	IDIB	
COC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216854795	KTTPYUWDUOPOGD-UHFFFAOYSA-N	431.514	1.970	70	40	IDIB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCCN1CCCCCC1	216864367	IQAVCIQFRCZVLI-UHFFFAOYSA-N	436.622	1.927	70	40	IDIB	
COC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1	216882730	XZELFCZDLQWMDF-UHFFFAOYSA-N	431.514	1.803	70	40	IDIB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C(N)=O)c2)CC1	216879203	VMGKYSHLWZSLJC-UHFFFAOYSA-N	436.921	1.627	70	40	IDIB	
COC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216785418	KIWJWHHJEZCNCF-UHFFFAOYSA-N	447.513	1.670	70	40	IDIB	
COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1NC(C)=O	216842533	VEEINOYFTWCEER-UHFFFAOYSA-N	446.529	1.842	70	40	IDIB	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CN(S(=O)(=O)c2ccc(Br)cc2)C1	217741674	MTIDYYFHENOOER-GASCZTMLSA-N	425.304	1.773	70	40	IDIB	
CN(C)S(=O)(=O)N(CC(=O)NCc1nc(-c2ccccc2)no1)c1ccc(F)cc1	218768529	CHGJFXQZMXIZLQ-UHFFFAOYSA-N	433.465	1.805	70	40	IDIB	
COc1cc(CNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc(OC)c1OC	218769848	HLQQOEJACBAIOR-UHFFFAOYSA-N	437.518	1.885	70	40	IDIB	
COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216855339	LESNCACALGNSKO-UHFFFAOYSA-N	431.558	1.912	70	40	IDIB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2cnn(C)c2)C1	217973018	RFCKBFKWQTUOML-CQSZACIVSA-N	444.517	1.944	70	40	IDIB	
COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OC)cc1	216786558	HWDXNIGJAOVPOC-UHFFFAOYSA-N	447.557	1.612	70	40	IDIB	
COc1cc(N2C(=O)N[C@@H](CC(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)C2=O)cc(OC)c1OC	218106925	OSESKFKADOLPET-FQLMCAECSA-N	429.473	1.856	70	40	IDIB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCN(C)CC2)C1	216827613	CFGAHCQWHPORTC-CQSZACIVSA-N	429.970	1.960	70	40	IDIB	
COc1cccc(-c2cc(C(=O)N3CCN(c4cc(-n5cncn5)ncn4)CC3)n(C)n2)c1	218639928	SDDNDIGWGZTTRA-UHFFFAOYSA-N	445.487	1.429	70	40	IDIB	
CNS(=O)(=O)c1cc(C(=O)Nc2ccc(NC(C)=O)cc2)ccc1N1CCN(C)CC1	216791933	JUOFSSATJKAELP-UHFFFAOYSA-N	445.545	1.557	70	40	IDIB	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1Cc2cnc(N3CCOCC3)nc2C1	217616690	TYOSNQPQGAMSNO-UHFFFAOYSA-N	430.408	1.916	70	40	IDIB	
CCN(CC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1	216812144	LSRRYHJXFAQQDF-UHFFFAOYSA-N	444.557	1.724	70	40	IDIB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C(N)=O)cc3)c2)CC1	216879142	DGRVWEJZDBXVFP-UHFFFAOYSA-N	436.921	1.627	70	40	IDIB	
Cc1cc(OC2CN(C(=O)CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)cc(=O)n1C	217755951	ZWXRTWZNDLXIGA-UHFFFAOYSA-N	447.557	1.559	70	40	IDIB	
COc1ccc(OC)c(N(CC(=O)NCc2nc(-c3ccccc3)no2)S(C)(=O)=O)c1	218260525	WZRAOCGBEAJAPK-UHFFFAOYSA-N	446.485	1.836	70	40	IDIB	
O=C(CNS(=O)(=O)c1cccc(F)c1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1	217658315	VEJJPFYGHQJENS-QGZVFWFLSA-N	429.477	1.836	70	40	IDIB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1nc(-c2ccccc2Cl)no1	218329767	OPDHTFANFFRPJF-UHFFFAOYSA-N	432.845	1.851	70	40	IDIB	
COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c1	216864023	UWILIPMRMIYLDF-UHFFFAOYSA-N	431.514	1.970	70	40	IDIB	
COc1ccc(-c2noc(CNC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)n2)cc1	218420891	JMONTXGFRQORLB-UHFFFAOYSA-N	445.501	1.674	70	40	IDIB	
CCOC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)CC1	216856443	YAUMVAAUHRWBPV-UHFFFAOYSA-N	437.562	1.346	70	40	IDIB	
COC(=O)Nc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1	217698313	GRAQMSKTTNVOKA-UHFFFAOYSA-N	442.519	1.225	70	40	IDIB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CCN(C)CC3)CC2)c1	216822883	BAPBRVZLIMVZIE-UHFFFAOYSA-N	425.551	1.315	70	40	IDIB	
CC[C@H](NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1)c1ccc(S(C)(=O)=O)cc1	218564591	SIELCACGWBYVAD-KRWDZBQOSA-N	431.580	1.176	70	40	IDIB	
CN1CCN(CCCNC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1	216950103	ITJYRNVRHVBIRO-UHFFFAOYSA-N	436.603	1.941	70	40	IDIB	
COc1ccc(N(CC(=O)NCc2nc(-c3cccc(OC)c3)no2)S(C)(=O)=O)cc1	218256285	MVGRWMWUCVOKMS-UHFFFAOYSA-N	446.485	1.836	70	40	IDIB	
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCCCC3)cc2)CC1	216887316	PQUPPRUXXYJNBM-UHFFFAOYSA-N	436.622	1.760	70	40	IDIB	
COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCN(C)CC2)c1	216785351	ANZLFVHPWYBSEV-UHFFFAOYSA-N	447.513	1.670	70	40	IDIB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC2CCN(C)CC2)CC1	216827458	OIOBRKFCYIHQDA-UHFFFAOYSA-N	429.970	1.960	70	40	IDIB	
CCN(Cc1nc(-c2cccs2)no1)C(=O)C1CCN(S(=O)(=O)N(C)C)CC1	218565786	CIAZUHCBPLMSTI-UHFFFAOYSA-N	427.552	1.665	70	40	IDIB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCN(C)CC3)C2)cc1OC	216826237	OJOVNBVNLVVGEZ-OAHLLOKOSA-N	425.551	1.315	70	40	IDIB	
COc1ccc(OC[C@@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1	218352256	WTXLIIJBWKFOOY-CQSZACIVSA-N	436.486	1.774	70	40	IDIB	
COC(=O)c1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c1	216886699	VBTWYLMMUCWXDM-UHFFFAOYSA-N	431.514	1.803	70	40	IDIB	
CC1(C)N=C(N)N=C(N)N1c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)F)c2)cc1	43300635	OMSHIIAGTDRPGZ-UHFFFAOYSA-N	448.480	1.548	70	40	IDIB	
CN(Cc1ccc(OCC(=O)NCc2nc(-c3ccccc3)no2)cc1)S(C)(=O)=O	218763472	OSGQPTYEIXGOIA-UHFFFAOYSA-N	430.486	1.823	70	40	IDIB	
COc1cccc(-c2noc(CNC(=O)CN(c3cccc(OC)c3)S(C)(=O)=O)n2)c1	218254594	ZFMRTFRTPJFAGE-UHFFFAOYSA-N	446.485	1.836	70	40	IDIB	
COc1cccc(-c2noc(CNC(=O)CN(c3ccccc3OC)S(C)(=O)=O)n2)c1	218311886	IDMLCRULFQQWMA-UHFFFAOYSA-N	446.485	1.836	70	40	IDIB	
CN1CCC(Oc2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)CC1	217020065	OBQRTNAUZDVKDA-GOSISDBHSA-N	438.594	1.294	70	40	IDIB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCCN3CCCCC3)c2)CC1	216879417	UHONPTWDTDLDBS-UHFFFAOYSA-N	443.013	1.882	70	40	IDIB	
CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(OC)cc2)ccc1N1CCN(C)CC1	216794320	RIAGERVLMJCEEN-UHFFFAOYSA-N	432.546	1.998	70	40	IDIB	
Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)CC2)cn1	217969074	QXWAKRPFJISTRK-UHFFFAOYSA-N	446.508	1.497	70	40	IDIB	
CC(C)(C)c1ccc(S(=O)(=O)N(CCS(=O)(=O)F)CCS(=O)(=O)F)cc1	96022766	VGJSVYNOMJSJNU-UHFFFAOYSA-N	433.520	1.573	70	40	IDIB	
COc1ccc(N2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2=O)c(OC)c1	217997945	VGECYQHBVBLCSV-BBWFWOEESA-N	437.496	1.864	70	40	IDIB	
COC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	217802826	MHVHYRDHICVICQ-QSNWEANLSA-N	441.415	1.013	70	40	IDIB	
O=S(=O)(c1ccc(Br)s1)N1Cc2cnc(N3CCOCC3)nc2C1	217616828	OAVWTEVUFRGZBC-UHFFFAOYSA-N	431.337	1.842	70	40	IDIB	
COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1C[C@@H]3C[C@H](C1)c1cccc(=O)n1C3)C=C2	217569196	SILGKOKKPJMQDM-QFBILLFUSA-N	449.507	1.867	70	40	IDIB	
Cc1ccc(-c2noc(CN(C)C(=O)CN3C(=O)c4ccccc4S3(=O)=O)n2)cc1	218330313	BVNYPDGZNZAXCV-UHFFFAOYSA-N	426.454	1.848	70	40	IDIB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1Cc1cccnc1)[C@H]1C(=O)N(Cc2cccnc2)C(=O)[C@@H]31	217488985	OROWPZZWTYLNEV-DWIKVQACSA-N	428.448	1.195	70	40	IDIB	
COc1cc(/C=C/C(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc(OC)c1OC	217696914	NLSJVPHWOVTUGC-AATRIKPKSA-N	449.529	1.924	70	40	IDIB	
COc1ccc(-c2noc(CNC(=O)CN3C(=O)c4ccccc4S3(=O)=O)n2)cc1	218329671	SBFGLGJNHHHWNZ-UHFFFAOYSA-N	428.426	1.206	70	40	IDIB	
COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCN(C)CC1	216786060	JLSGEHUIIDSWNA-UHFFFAOYSA-N	447.513	1.290	70	40	IDIB	
CC[C@@H](C(=O)NCCCN1CCN(C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O	217016301	OYRSFLWKAVKEHS-SFHVURJKSA-N	431.002	1.638	70	40	IDIB	
CN(CCCNC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1	218434298	GPRRXYBZUVBQEY-UHFFFAOYSA-N	433.530	1.867	70	40	IDIB	
CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(C(N)=O)cc3)ccc2Cl)CC1	216871598	WBIPOTUGWRHFJL-UHFFFAOYSA-N	436.921	1.627	70	40	IDIB	
CN(c1ccc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1)S(C)(=O)=O	218332750	LYQHFYPQKQPORO-UHFFFAOYSA-N	437.543	1.536	70	40	IDIB	
CN(Cc1ccc(OCC(=O)NCc2nc(-c3cccs3)no2)cc1)S(C)(=O)=O	218763669	JQRZKQJYBHNMKF-UHFFFAOYSA-N	436.515	1.885	70	40	IDIB	
CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(N)=O)cc2)ccc1N1CCN(C)CC1	216794819	MOPKULLAXMOYMJ-UHFFFAOYSA-N	445.545	1.088	70	40	IDIB	
Cc1c(Cl)cccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1	217971145	HZBXEHNDBJJRHL-UHFFFAOYSA-N	432.955	1.467	70	40	IDIB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCN(C)CC3)C2)cc1Cl	216824383	IFJJMFHDCLXUBN-AWEZNQCLSA-N	429.970	1.960	70	40	IDIB	
COC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1C	218431603	GMXSXZVDXSJCRI-UHFFFAOYSA-N	434.470	1.958	70	40	IDIB	
CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)NCCc1ccco1	217859343	WFWNXNCXCDXIDE-FVJLSDCUSA-N	426.517	1.954	70	40	IDIB	
COc1ccc(-c2noc(CNC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)n2)cc1	218772813	OEIUFYMPANQFMS-UHFFFAOYSA-N	445.501	1.918	70	40	IDIB	
C[C@H](C(=O)NCCCN1CCOCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	218492598	OOUMXWWQQPHSRU-CYBMUJFWSA-N	438.377	1.986	70	40	IDIB	
O=C1C[C@H](C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)CN1Cc1ccc2c(c1)OCO2	218080717	PYNPAQTUPDNUCS-KSZLIROESA-N	435.480	1.571	70	40	IDIB	
COc1ccc(N(CC(=O)NCc2nc(-c3ccccc3)no2)S(C)(=O)=O)c(OC)c1	218259890	HBBZURGNIPAAMT-UHFFFAOYSA-N	446.485	1.836	70	40	IDIB	
COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1	218564409	SBKCVSYOODHAAN-QGZVFWFLSA-N	425.551	1.932	70	40	IDIB	
O=C(C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217747202	NLGHURMCHHOXBA-JZXOWHBKSA-N	438.459	1.444	70	40	IDIB	
Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CC[C@H](Oc3cc(C)n(C)c(=O)c3)C2)c1	217771824	LLLUVDMNEWYWQK-KRWDZBQOSA-N	433.530	1.269	70	40	IDIB	
COc1ccc(N2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1	218068492	XZZZKPCGXQJBQF-DAYGRLMNSA-N	436.468	1.318	70	40	IDIB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1nc(-c2ccc(Cl)cc2)no1	218329881	KQVLAIPOWDFARC-UHFFFAOYSA-N	432.845	1.851	70	40	IDIB	
CCOc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)c(S(=O)(=O)NC)c2)cc1	216791273	CQNFWVHJRAQDPH-UHFFFAOYSA-N	432.546	1.998	70	40	IDIB	
CN(Cc1nc(-c2ccccc2)no1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	218352966	OIOFBQWOXUTXSK-UHFFFAOYSA-N	444.469	1.890	70	40	IDIB	
CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)NCc1cccn1C	217682298	SRCKMQOXVIGDOG-FVJLSDCUSA-N	425.533	1.657	70	40	IDIB	
COc1ccc(C)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	216796730	KYMWSRUJMFOZHQ-UHFFFAOYSA-N	439.559	1.741	70	40	IDIB	
COc1cc(NS(=O)(=O)C(C)C)c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl	97977260	KURCIXKDWRJLNM-UHFFFAOYSA-N	426.321	1.700	70	40	IDIB	
COc1cccc(-c2noc(CNC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)n2)c1	218323617	DCGUZKVRYYLXNH-UHFFFAOYSA-N	434.449	1.967	70	40	IDIB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCN(C)CC3)CC2)cc1Cl	216823031	NNLDWALKHQBFGE-UHFFFAOYSA-N	429.970	1.960	70	40	IDIB	
CC[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(S(C)(=O)=O)cc1	218329069	VXKNRLHAFJJNKI-MRXNPFEDSA-N	436.511	1.502	70	40	IDIB	
CNS(=O)(=O)c1cc(C(=O)NCCc2ccc(OC)cc2)ccc1N1CCN(C)CC1	216789684	LKDQBWYDADJAHM-UHFFFAOYSA-N	446.573	1.328	70	40	IDIB	
Cc1ccc(C(=O)NCc2nc(-c3ccccc3)no2)cc1S(=O)(=O)N1CCOCC1	218522062	QWNFDRGAOCHTPF-UHFFFAOYSA-N	442.497	1.996	70	40	IDIB	
COc1ccc(-c2noc(CNC(=O)CN(c3ccccc3F)S(C)(=O)=O)n2)cc1	218263235	UDPCLRIPFCPKQZ-UHFFFAOYSA-N	434.449	1.967	70	40	IDIB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCN(C)CC3)C2)cc1OC	216826273	OJOVNBVNLVVGEZ-HNNXBMFYSA-N	425.551	1.315	70	40	IDIB	
CN1CCN(CCCNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)CC1	217036155	RVHSVXSKACAIAG-UHFFFAOYSA-N	431.002	1.640	70	40	IDIB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCN(C)CC3)C2)cc1Cl	216824351	IFJJMFHDCLXUBN-CQSZACIVSA-N	429.970	1.960	70	40	IDIB	
Cc1cc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)ccc1NS(C)(=O)=O	218594138	SBNYFRNFKFVXQE-UHFFFAOYSA-N	437.543	1.820	70	40	IDIB	
CCOc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1F	217697988	BFOYBOWHHOMIAT-UHFFFAOYSA-N	431.511	1.585	70	40	IDIB	
Cc1cccc(-c2noc(CNC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)n2)c1	218352675	VFZGQIZTLMAFAM-UHFFFAOYSA-N	444.469	1.856	70	40	IDIB	
Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1NS(C)(=O)=O	218594044	RNXPTVLLWGCNJG-UHFFFAOYSA-N	437.543	1.513	70	40	IDIB	
CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(N)=O)ccc2Cl)CC1	216871650	KSVCYBZIZTVAQG-UHFFFAOYSA-N	436.921	1.627	70	40	IDIB	
COc1ccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)N(C)C)CC3)n2)cc1	218565469	ITGXCDNTQGVPBJ-UHFFFAOYSA-N	437.522	1.222	70	40	IDIB	
O=C(NCCCN1CCOCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	218438938	GYSCWRFBBFKKSE-OAQYLSRUSA-N	445.541	1.481	70	40	IDIB	
CNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(=O)OC)cc2)ccc1N1CCN(C)CC1	216791570	DGKQNQOAUHUUNG-UHFFFAOYSA-N	446.529	1.385	70	40	IDIB	
CN1CCN(c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)CC1	218353393	ZLOYRXWIITWYFD-UHFFFAOYSA-N	446.529	1.572	70	40	IDIB	
COC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	217802509	GECBPMWPXOXFKH-CROMWVBPSA-N	437.452	1.182	70	40	IDIB	
Cc1cccc(-c2noc(CN(C)C(=O)CN3C(=O)c4ccccc4S3(=O)=O)n2)c1	218330216	RUBZSYCAEBVNII-UHFFFAOYSA-N	426.454	1.848	70	40	IDIB	
COc1cccc(-c2noc(CNC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)n2)c1	218420786	CONCKRYZACOCHD-UHFFFAOYSA-N	445.501	1.674	70	40	IDIB	
COc1cccc(-c2noc(CNC(=O)CN3C(=O)c4ccccc4S3(=O)=O)n2)c1	218329562	BXRJFXQLQZVVQW-UHFFFAOYSA-N	428.426	1.206	70	40	IDIB	
Cc1cc(N(CC(=O)NCCCN2CCOCC2)S(C)(=O)=O)ccc1Br	218350012	BAFQCPJBFSJKNP-UHFFFAOYSA-N	448.383	1.362	70	40	IDIB	
Cc1ccc(-c2noc(CNC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)n2)cc1	218352799	AKAZCXKXGZBSSW-UHFFFAOYSA-N	444.469	1.856	70	40	IDIB	
CNS(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1N1CCN(C)CC1	216792182	XMWRKPLKLVXOIM-UHFFFAOYSA-N	446.529	1.005	70	40	IDIB	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C1CN(S(=O)(=O)c2ccc(Br)cc2)C1	217741840	MTIDYYFHENOOER-HUUCEWRRSA-N	425.304	1.773	70	40	IDIB	
CN1CCC(CCNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1	216945458	PKEOROQKYSNFGL-UHFFFAOYSA-N	425.551	1.810	70	40	IDIB	
COC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C	216861197	MFGSVZCVNJURBK-UHFFFAOYSA-N	431.514	1.970	70	40	IDIB	
COc1cccc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1	216867255	SUXTXDXVRMWGIM-UHFFFAOYSA-N	431.558	1.994	70	40	IDIB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1	216798695	QIRMZVVDHFZPPT-UHFFFAOYSA-N	444.557	1.642	70	40	IDIB	
COc1ccc(N2C[C@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2=O)c(OC)c1	217997855	VGECYQHBVBLCSV-GVDBMIGSSA-N	437.496	1.864	70	40	IDIB	
CN(C)S(=O)(=O)N(CC(=O)NCc1nc(-c2cccs2)no1)c1ccc(F)cc1	218768844	BEZDPQGLIVLINE-UHFFFAOYSA-N	439.494	1.866	70	40	IDIB	
O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217586717	VTAPNXIZDIJZCT-OTWHNJEPSA-N	434.496	1.695	70	40	IDIB	
Cc1c(NS(C)(=O)=O)cccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	218576821	RDCXPWRQDZGCII-UHFFFAOYSA-N	437.543	1.513	70	40	IDIB	
O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217576965	NHGHBNKVDAJCBM-OTWHNJEPSA-N	434.496	1.347	70	40	IDIB	
CC1(C)N=C(N)N=C(N)N1c1ccc(CC(=O)Nc2cccc(S(=O)(=O)F)c2)cc1	43307431	DPNCZVKDIHWRJS-UHFFFAOYSA-N	432.481	1.712	70	40	IDIB	
CS(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc(OCc2ccccc2)cc1	218351886	KPECVYSQVSUVLK-UHFFFAOYSA-N	447.557	1.480	70	40	IDIB	
C[C@@H](C(=O)NCCCN1CCOCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O	218492484	OOUMXWWQQPHSRU-ZDUSSCGKSA-N	438.377	1.986	70	40	IDIB	
CN1CCN(C(=O)c2ccc(NC(=O)CN(C3CCCCC3)S(C)(=O)=O)cc2)CC1	216808424	IXAQSWJZIGQBOG-UHFFFAOYSA-N	436.578	1.607	70	40	IDIB	
COC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](Cc3nc(-c4cnccn4)no3)C2)cc1	217853613	XWWMQEXEDPDKRT-CQSZACIVSA-N	443.485	1.957	70	40	IDIB	
COC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4c3CCCC4)CC2)cc1	217978654	KKEHDDPZFIWPMW-UHFFFAOYSA-N	447.517	1.544	70	40	IDIB	
CN1CCC(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1	216829607	CMMVDOITGQQDOO-UHFFFAOYSA-N	431.558	1.797	70	40	IDIB	
CS(=O)(=O)N(CC(=O)NCc1nc(-c2ccccc2)no1)c1ccc2c(c1)OCO2	218352550	HTJLBZUKFNXCKK-UHFFFAOYSA-N	430.442	1.548	70	40	IDIB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1	218680510	PBDGMVONPPPWBW-UHFFFAOYSA-N	435.897	1.230	70	40	IDIB	
COC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](Cc3nc(-c4cnccn4)no3)C2)cc1	217853702	XWWMQEXEDPDKRT-AWEZNQCLSA-N	443.485	1.957	70	40	IDIB	
CCS(=O)(=O)N(CC(=O)NCCC1CCN(C)CC1)c1ccc2c(c1)OCCO2	216947612	XKYPSTPFENDZHV-UHFFFAOYSA-N	425.551	1.462	70	40	IDIB	
COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCN(C)CC1	216785806	ABWDQULVAHISOW-UHFFFAOYSA-N	446.529	1.842	70	40	IDIB	
CNS(=O)(=O)c1cc(C(=O)Nc2cccc(C(C)=O)c2)ccc1N1CCN(C)CC1	216791810	KIXGKVJRPQEDTE-UHFFFAOYSA-N	430.530	1.801	70	40	IDIB	
COc1ccccc1CCCNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1	216867220	UFTAUSLURDGXKQ-UHFFFAOYSA-N	431.558	1.994	70	40	IDIB	
CN1CCN(CCCNC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)CC1	217036042	JDBKRDYNVFASMF-UHFFFAOYSA-N	431.002	1.640	70	40	IDIB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccc2c(c1)OCO2	216863004	RAXAVOVPEQSCFS-UHFFFAOYSA-N	431.514	1.590	70	40	IDIB	
CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CC(N3C(=O)CSC3=O)C2)cc1	217744283	SHNMXKCNUASYSD-UHFFFAOYSA-N	425.532	1.169	70	40	IDIB	
O=C(CCn1ccc2c(cnc3ccnn32)c1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	218051412	BWVKQZMJBLIHKD-JKSUJKDBSA-N	430.468	1.242	70	40	IDIB	
COC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1	216882227	QSRCOFUPYCMGKC-UHFFFAOYSA-N	431.514	1.803	70	40	IDIB	
CN(C)S(=O)(=O)N1CCC(C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)CC1	218565036	ZVTHFYAEJMAUMX-UHFFFAOYSA-N	427.914	1.525	70	40	IDIB	
O=C(NCCCN1CCOCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1	218438861	GYSCWRFBBFKKSE-NRFANRHFSA-N	445.541	1.481	70	40	IDIB	
Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(Br)cs3)CC2)cn1	217969718	FBERAICONIMJRR-UHFFFAOYSA-N	433.353	1.781	70	40	IDIB	
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1Cc2cnc(N3CCOCC3)nc2C1	217614620	IWHDDCOZIAWPKX-UHFFFAOYSA-N	443.529	1.254	70	40	IDIB	
COc1ccc(F)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	216843205	LJMPRPSSVHMEFG-UHFFFAOYSA-N	443.522	1.571	70	40	IDIB	
COCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O	218453285	KZFCAMNXVGZJBQ-CQSZACIVSA-N	437.493	1.995	70	40	IDIB	
COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCCN1CCOCC1)S(C)(=O)=O	218486043	LHYRRLKQUPNKJD-CQSZACIVSA-N	433.958	1.342	70	40	IDIB	
CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1	216840276	RHXIQPGMTNOCHR-UHFFFAOYSA-N	444.557	1.554	70	40	IDIB	
COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1	218564332	SBKCVSYOODHAAN-KRWDZBQOSA-N	425.551	1.932	70	40	IDIB	
Cc1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1	216887375	LYAYLSTYTHULRH-UHFFFAOYSA-N	431.558	1.881	70	40	IDIB	
COc1ccc(-c2ccc(=O)n(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)n2)cc1	218090577	WDSFJISVMMRFER-FUHWJXTLSA-N	432.480	1.727	70	40	IDIB	
COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	217802911	MHVHYRDHICVICQ-QLDGJZPUSA-N	441.415	1.013	70	40	IDIB	
CN1CCN(C(=O)c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)cc2)CC1	216807239	HRQFQKGMBNJULS-UHFFFAOYSA-N	448.520	1.473	70	40	IDIB	
CN1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccccc3)S(C)(=O)=O)cc2)CC1	216806713	ZQLWBSUBIUJXCH-UHFFFAOYSA-N	444.557	1.475	70	40	IDIB	
CN1CCC(Oc2ccc(CNC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)CC1	216943891	LPCFZZMEKGBZNI-UHFFFAOYSA-N	438.594	1.294	70	40	IDIB	
COc1ccc(OC[C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216867427	RKYOHMZEZSASTM-QGZVFWFLSA-N	447.557	1.829	70	40	IDIB	
CCN(Cc1nc(-c2cccs2)no1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	218330921	QYJZBGXRDNQFTE-UHFFFAOYSA-N	432.483	1.991	70	40	IDIB	
COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1	216783497	ASISGERREITWMU-UHFFFAOYSA-N	447.557	1.612	70	40	IDIB	
COC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OC	216788370	YOAUAXUQWXJIKX-UHFFFAOYSA-N	447.513	1.670	70	40	IDIB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCCn3ccnc3)c2)CC1	216879085	OCFWUAYCWLJKGE-UHFFFAOYSA-N	425.942	1.293	70	40	IDIB	
C[C@H](C(=O)NCCC1CCN(C)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	216945417	XNFMOXVKVBFNBV-OAHLLOKOSA-N	425.551	1.460	70	40	IDIB	
CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc2c(c1)OCCO2	218430331	MRCSVASJLYDZJN-UHFFFAOYSA-N	426.516	1.866	70	40	IDIB	
COC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1C	216866821	JHTUAWJJKWTTOW-UHFFFAOYSA-N	431.514	1.970	70	40	IDIB	
CNS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)ccc1N1CCN(C)CC1	216791504	HYBVNQKNHFLDBV-UHFFFAOYSA-N	446.529	1.385	70	40	IDIB	
CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217616100	LATKKCRUUKXPIC-JKSUJKDBSA-N	440.525	1.820	70	40	IDIB	
CC[C@@H](C)[C@@H](CO)NC(=O)CC[C@@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O	217912624	HXIRDDSEBDDGHL-HYVNUMGLSA-N	435.521	1.470	70	40	IDIB	biogenic
COc1cccc(-c2noc(CN(C)C(=O)CN3C(=O)c4ccccc4S3(=O)=O)n2)c1	218330413	HLAZSOMBXIXBCA-UHFFFAOYSA-N	442.453	1.548	70	40	IDIB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCN(C)CC3)C2)c1	216825980	ILFLGBJTZJJWDY-OAHLLOKOSA-N	425.551	1.315	70	40	IDIB