smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC[C@]1(c2cccc(S(=O)(=O)Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587851007	UDKCYXPJSCKOGX-BBATYDOGSA-N	446.769	4.704	70	1	IJIF	
CCc1ccc(-c2nc3c(Cl)c(Br)cnc3[nH]2)cc1S(=O)(=O)Cl	586927362	LOOULSIFDMXZKN-UHFFFAOYSA-N	435.130	4.531	70	1	IJIF	
O=S(=O)(Cl)c1cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)ccc1Cl	586927785	RMWQCBWKXNUYNN-UHFFFAOYSA-N	446.184	4.860	70	1	IJIF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1cc(S(=O)(=O)Cl)ccc1C3	586994620	ZEBIIPWIETTYHW-UHFFFAOYSA-N	433.872	4.651	70	1	IJIF	
CC[C@@]1(c2cccc(S(=O)(=O)Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607680	NHFNMRVTCXSSTP-KNQAVFIVSA-N	444.892	4.587	70	1	IJIF	
O=S(=O)(Oc1c(-c2ccc(Br)cc2)[nH]c2cc(F)ccc12)C(F)(F)F	587633377	ALHPVYYPYMQRPE-UHFFFAOYSA-N	438.196	4.965	70	1	IJIF	
CC[C@]1(c2cccc(S(=O)(=O)Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587847003	FFVGYRJMSLLUDZ-BBATYDOGSA-N	446.769	4.704	70	1	IJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3ccc(Br)nc3[nH]2)c1Cl	586924879	AKMNSBOUADFKLE-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
COc1cc2c(Nc3ccc(OC(F)(F)F)cc3)nnnc2cc1OCCCCl	118204205	RIZNOPKKLXPBIH-UHFFFAOYSA-N	428.798	4.683	70	1	IJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1Cl	586926082	GMCGSESZFNZQBE-UHFFFAOYSA-N	445.125	4.753	70	1	IJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3ccnc(Br)c3[nH]2)c1Cl	586926478	POJQLSDMYWFRTK-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)F)c1nc3ccc(O)c4c3c(c12)-c1ccccc1C4=O	586989131	YCTQUOKAERWSLX-LFPIHBKWSA-N	437.492	4.606	70	1	IJIF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(Br)c1S(=O)(=O)Cl	587918147	CTNBAFBXDQFGLZ-UHFFFAOYSA-N	434.138	4.747	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587848763	IUARQAILVGADHL-VOJFVSQTSA-N	446.769	4.622	70	1	IJIF	
O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)C1CCOCC1)c1cccc(Cl)c1Cl	217375958	VGRRYOMBWKYPIG-CQSZACIVSA-N	448.272	4.742	70	1	IJIF	
CC[C@@]1(c2cccc(S(=O)(=O)Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587847006	FFVGYRJMSLLUDZ-VOJFVSQTSA-N	446.769	4.704	70	1	IJIF	
CC(C)c1nc(C2CC2)cc(-c2ccc(F)cc2)c1/C=C/P(O)(O)=CC(=O)CC(=O)O	169728648	WSVNZVPHYFLFAA-MDZDMXLPSA-N	445.427	4.537	70	1	IJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1Cl	586925520	FXJYSBONUVVFDY-UHFFFAOYSA-N	445.690	4.789	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587848740	IUARQAILVGADHL-ADLMAVQZSA-N	446.769	4.622	70	1	IJIF	
O=S(=O)(F)c1ccc(Cl)c(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c1	587177943	IEBFWCVQCHXTDN-UHFFFAOYSA-N	425.613	4.582	70	1	IJIF	
N#CC(C(=O)c1cccnc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	96929984	HEQUKAGAAUBDBS-UHFFFAOYSA-N	440.870	4.608	70	1	IJIF	
COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)Cl)c(Br)cc1C	587918437	ROKZRNBHGMGBJK-UHFFFAOYSA-N	434.138	4.747	70	1	IJIF	
O=S(=O)(Cl)c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1Cl	586928044	OMBKYXHXZBRHHL-UHFFFAOYSA-N	429.288	4.907	70	1	IJIF	
CC[C@]1(c2cccc(S(=O)(=O)Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607681	NHFNMRVTCXSSTP-SIKLNZKXSA-N	444.892	4.587	70	1	IJIF	
COc1ccc2c(c1)[C@H](c1ccc(S(=O)(=O)Cl)cc1)N(Cc1ccc(F)cc1)CC2	963303356	PLJYEUVQDCEDJM-QHCPKHFHSA-N	445.943	4.910	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608452	QOIZLOHFIJYZRV-SIKLNZKXSA-N	444.892	4.505	70	1	IJIF	
COC(=O)c1cc(Cl)c2[nH]c(-c3cc(S(=O)(=O)Cl)cc(C)c3Cl)nc2c1	586926614	NMCDLTGKUNCPCO-UHFFFAOYSA-N	433.700	4.559	70	1	IJIF	
Nc1ccc(-c2ccc3nc(-c4ccc(S(=O)(=O)Cl)c(Cl)c4)[nH]c3c2)cc1N	586928373	YTLANAGFONIYAD-UHFFFAOYSA-N	433.320	4.642	70	1	IJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc(Cl)cnc3[nH]2)c1	586926633	NNAOTMWHYQGPDA-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
CC[C@@]1(c2cccc(S(=O)(=O)Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587847009	FFVGYRJMSLLUDZ-ZMZPIMSZSA-N	446.769	4.704	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587848761	IUARQAILVGADHL-BBATYDOGSA-N	446.769	4.622	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608450	QOIZLOHFIJYZRV-KNQAVFIVSA-N	444.892	4.505	70	1	IJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3ccnc(Cl)c3[nH]2)c1	586926034	FJCGFEURMORKOW-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
CC[C@]1(c2cccc(S(=O)(=O)Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587851006	UDKCYXPJSCKOGX-ADLMAVQZSA-N	446.769	4.704	70	1	IJIF	
CC(C)c1cc(-c2ccc(F)cc2)c(/C=C/P(O)(O)=CC(=O)CC(=O)O)c(C(C)C)n1	169728637	GKCOUFIVOYXUCO-MDZDMXLPSA-N	447.443	4.783	70	1	IJIF	
COc1ccccc1OCC(=O)N1CCN(C(c2ccc(C)cc2)c2ccc(C)cc2)CC1	218491406	XEYRJKYPZAHTEE-UHFFFAOYSA-N	444.575	4.625	70	1	IJIF	
O=S(=O)(Cl)c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1Cl	586926290	JURZIXGHBKPUAY-UHFFFAOYSA-N	429.288	4.907	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1	586925459	PVNWUPJABHOUHD-UHFFFAOYSA-N	441.214	4.718	70	1	IJIF	
CC[C@@]1(c2cccc(S(=O)(=O)Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587851009	UDKCYXPJSCKOGX-ZMZPIMSZSA-N	446.769	4.704	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2c(Cl)c(Cl)cnc2[nH]1	586924479	FHEYGPZWHSJBBP-UHFFFAOYSA-N	427.096	4.521	70	1	IJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cc(Br)c(C)nc3[nH]2)c1Cl	586927459	ZACSSRBJVDTXRI-UHFFFAOYSA-N	435.130	4.585	70	1	IJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3ccc(F)c(F)c3[nH]2)c1	586927453	YYTAAQPFPHAIMD-UHFFFAOYSA-N	442.068	4.852	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cccc(Br)c2[nH]1	586925883	YCPTZOAFCMDVPF-UHFFFAOYSA-N	436.114	4.582	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cccc(OC(F)(F)F)c2[nH]1	586925858	XDZCGWPWMSIZID-UHFFFAOYSA-N	441.214	4.718	70	1	IJIF	
O=S(=O)(Cl)c1cc(-c2nc3c(Cl)c(Br)cnc3[nH]2)ccc1Cl	586928001	VPTYNBLFMKVSTB-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
COc1ccc2c(c1)[C@@H](c1ccc(S(=O)(=O)Cl)cc1)N(Cc1ccc(F)cc1)CC2	963303353	PLJYEUVQDCEDJM-HSZRJFAPSA-N	445.943	4.910	70	1	IJIF	
C[C@]1(c2cccc(S(=O)(=O)Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587361643	XRSWCGKJOAXOEG-IFMALSPDSA-N	446.883	4.733	70	1	IJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc(F)cc(F)c3[nH]2)c1	586927287	VZDTUGASWWNVQN-UHFFFAOYSA-N	442.068	4.852	70	1	IJIF	
CCc1cccc2c(OC)c(-c3occ(C)c3C(=O)On3nnc4ccccc43)ccc12	66102725	SYZRBIYSCPYGOK-UHFFFAOYSA-N	427.460	4.993	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587850003	NXEWQIWLOKHWCQ-BBATYDOGSA-N	446.769	4.622	70	1	IJIF	
CC(C)c1nc(C2CC2)cc(-c2ccc(F)cc2)c1/C=C\P(O)(O)=CC(=O)CC(=O)O	169728647	WSVNZVPHYFLFAA-KTKRTIGZSA-N	445.427	4.537	70	1	IJIF	
C[C@]1(c2cccc(S(=O)(=O)Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587361645	XRSWCGKJOAXOEG-RBBKRZOGSA-N	446.883	4.733	70	1	IJIF	
C[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587358987	GGCWTCQNPSJBNX-IRLDBZIGSA-N	446.883	4.733	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587850002	NXEWQIWLOKHWCQ-ADLMAVQZSA-N	446.769	4.622	70	1	IJIF	
CCOC(=O)Cc1ccc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c2c1	586926076	LPXIQTIDCOOENB-UHFFFAOYSA-N	447.727	4.570	70	1	IJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1Cl	586926996	SRTGKBWUURFRSB-UHFFFAOYSA-N	445.637	4.533	70	1	IJIF	
COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccccc4OC)ccc3C)cnc2[nH]1	217119720	OUFSDBMFZKJGHK-UHFFFAOYSA-N	444.491	4.531	70	1	IJIF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(S(=O)(=O)Cl)ccc1Cl)CC2=O	587485924	KTTSJSHKENKXCE-IBGZPJMESA-N	429.321	4.806	70	1	IJIF	
CCc1ccc(-c2nc3c(Br)cnc(Cl)c3[nH]2)cc1S(=O)(=O)Cl	586926790	FNFJKDFUYNGECD-UHFFFAOYSA-N	435.130	4.531	70	1	IJIF	
C[C@@]1(c2cccc(S(=O)(=O)Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587361644	XRSWCGKJOAXOEG-IRLDBZIGSA-N	446.883	4.733	70	1	IJIF	
CCc1ccc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1S(=O)(=O)Cl	586927516	OHUNPYZJURXGNC-UHFFFAOYSA-N	426.929	4.551	70	1	IJIF	
C[C@@]1(c2ccc(F)c(S(=O)(=O)Cl)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962713172	NWWSWUMAYCRNNW-JLTOFOAXSA-N	443.968	4.519	70	1	IJIF	
CCCc1c(O)ccc2c1O[C@@]1(CCc3cc(Cl)c(S(=O)(=O)Cl)cc31)CC2=O	587486139	LJBJTPIBAQBSSR-FQEVSTJZSA-N	441.332	4.733	70	1	IJIF	
O=S(=O)(Oc1c(-c2ccc(Br)cc2)[nH]c2cccc(F)c12)C(F)(F)F	587633522	GCQJROGDJUAUDF-UHFFFAOYSA-N	438.196	4.965	70	1	IJIF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc(Br)c1S(=O)(=O)Cl	587916743	QMYFNDXNIOGFMX-UHFFFAOYSA-N	438.101	4.578	70	1	IJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3c(C)c(Br)cnc3[nH]2)c1Cl	586927319	WUMAZPSVXNCVDW-UHFFFAOYSA-N	435.130	4.585	70	1	IJIF	
Cc1ccc2c3c(c4c(nc13)C=C(OS(=O)(=O)C(F)(F)F)CC4)-c1ccccc1C2=O	586994738	FHTBTYDVRGIBJG-UHFFFAOYSA-N	445.418	4.908	70	1	IJIF	
NS(=O)(=O)C[C@@H](CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1	217078114	HTYFLNATYJZNKA-QGZVFWFLSA-N	444.940	4.533	70	1	IJIF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Cl)c(S(=O)(=O)Cl)c1)CC2=O	587487540	OKXCUBPNIOBQHX-IBGZPJMESA-N	429.321	4.806	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	586925321	OLFXTZDXBFKYRV-UHFFFAOYSA-N	443.205	4.977	70	1	IJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3c(Br)ccnc3[nH]2)c1Cl	586926117	MSGOWWRSLLJESG-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
Cc1cc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)ccc1S(=O)(=O)Cl	586927941	LYANLBLWKHXRAM-UHFFFAOYSA-N	425.766	4.515	70	1	IJIF	
CC(C)c1cc(-c2ccc(F)cc2)c(/C=C\P(O)(O)=CC(=O)CC(=O)O)c(C(C)C)n1	169728636	GKCOUFIVOYXUCO-KTKRTIGZSA-N	447.443	4.783	70	1	IJIF	
O=S(=O)(Cl)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1Cl	586928131	ZUKPNOGWYOYXNY-UHFFFAOYSA-N	429.288	4.907	70	1	IJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3cncc(Br)c3[nH]2)c1Cl	586926471	PNDIXLMKWYHUII-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
O=S(=O)(Cl)c1cc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)ccc1Cl	586928118	ZGQHRYMGBJHPGG-UHFFFAOYSA-N	442.068	4.852	70	1	IJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1Cl	586926058	LCZFLIRJMMCRKH-UHFFFAOYSA-N	441.626	4.786	70	1	IJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3c(Cl)ccnc3[nH]2)c1	586925753	AXVANPWTQYDVHP-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
O=C(NC[C@H](c1ccc(F)cc1)c1cnc(C(F)(F)F)nc1)c1c(F)cccc1Cl	217379673	YADAFFKKFONQQM-CQSZACIVSA-N	441.787	4.989	70	1	IJIF	
COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12	218619663	YJGWSNTZVJPUGR-UHFFFAOYSA-N	449.410	4.718	70	1	IJIF	
O=C(NC[C@@H](c1ccc(F)cc1)c1cnc(C(F)(F)F)nc1)c1cccc(F)c1Cl	217379401	KBQRAZHZDJPPTQ-HNNXBMFYSA-N	441.787	4.989	70	1	IJIF	
CC[C@@]1(c2cccc(S(=O)(=O)Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587851008	UDKCYXPJSCKOGX-VOJFVSQTSA-N	446.769	4.704	70	1	IJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cncc(Cl)c3[nH]2)c1	586925819	BIBAYAULIFVWPK-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)Cl)ccc1OC(F)(F)F	587914448	FXYDLDQKXKFZSL-UHFFFAOYSA-N	425.211	4.575	70	1	IJIF	
C[C@@]1(c2ccc(F)c(S(=O)(=O)Cl)c2)c2cccc(F)c2CCN1[C@H]1CCSC1	962713186	NWWSWUMAYCRNNW-VBKZILBWSA-N	443.968	4.519	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(C(F)(F)F)cc2[nH]1	586924554	FQSGJILELNSKSI-UHFFFAOYSA-N	425.215	4.838	70	1	IJIF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Oc3ccc(F)cc3)nc2)n1	218484380	XDAGIEVYBYSRCK-HNAYVOBHSA-N	437.475	4.957	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608444	QOIZLOHFIJYZRV-DENIHFKCSA-N	444.892	4.505	70	1	IJIF	
COc1ccc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c2c1	586927105	UYNJQYLWMULUDN-UHFFFAOYSA-N	436.114	4.582	70	1	IJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc(F)c(F)cc3[nH]2)c1	586926893	RQUTYBXTIOZPJC-UHFFFAOYSA-N	442.068	4.852	70	1	IJIF	
Nc1cnc(-c2ccc(C3CCC3)c(Oc3cc(N)nc(Cc4ccccc4)n3)c2F)cn1	216875569	ORDVZCUQTZBOGG-UHFFFAOYSA-N	442.498	4.888	70	1	IJIF	
O=C(O)COCCCC[C@@H]1[C@@H](c2ccc([C@H](O)C3CCCCC3)cc2)[C@H](O)C[C@H]1Cl	137015251	ZHSBXMHCTCKQQU-APTBEKPVSA-N	438.992	4.644	70	1	IJIF	
C[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587358992	GGCWTCQNPSJBNX-UNMCSNQZSA-N	446.883	4.733	70	1	IJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1Cl	586926728	UAZYXKMTYRWZJH-UHFFFAOYSA-N	430.622	4.878	70	1	IJIF	
CC(=O)c1ccc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c2c1	586927390	YBCUNSNXVXVLPK-UHFFFAOYSA-N	448.125	4.776	70	1	IJIF	
CC[C@@]1(c2cccc(S(=O)(=O)Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607682	NHFNMRVTCXSSTP-UGKGYDQZSA-N	444.892	4.587	70	1	IJIF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(S(=O)(=O)Cl)ccc1Cl)CC2=O	587485927	KTTSJSHKENKXCE-LJQANCHMSA-N	429.321	4.806	70	1	IJIF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1cc(S(=O)(=O)Cl)ccc1CC3	586994472	UHELCJSCZUEEPC-UHFFFAOYSA-N	447.899	4.845	70	1	IJIF	
CCCc1c(O)ccc2c1O[C@]1(CCc3cc(Cl)c(S(=O)(=O)Cl)cc31)CC2=O	587486147	LJBJTPIBAQBSSR-HXUWFJFHSA-N	441.332	4.733	70	1	IJIF	
C[C@]1(c2ccc(F)c(S(=O)(=O)Cl)c2)c2cccc(F)c2CCN1[C@H]1CCSC1	962713194	NWWSWUMAYCRNNW-XOBRGWDASA-N	443.968	4.519	70	1	IJIF	
Nc1ccc(-c2ccc3nc(-c4ccc(Cl)c(S(=O)(=O)Cl)c4)[nH]c3c2)cc1N	586927267	JXVPCZLVTGSTDD-UHFFFAOYSA-N	433.320	4.642	70	1	IJIF	
O=C(NC[C@@H](c1ccc(F)cc1)c1cnc(C(F)(F)F)nc1)c1c(F)cccc1Cl	217379593	YADAFFKKFONQQM-AWEZNQCLSA-N	441.787	4.989	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cccc(C(F)(F)F)c2[nH]1	586924608	GOUBHSSCPIPOCU-UHFFFAOYSA-N	425.215	4.838	70	1	IJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1Cl	586927295	WOHZQXKPRCSMAM-UHFFFAOYSA-N	433.700	4.626	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2c(Cl)cnc(Cl)c2[nH]1	586924485	FMKCQTLLVYKVHY-UHFFFAOYSA-N	427.096	4.521	70	1	IJIF	
O=C(O)COCCCC[C@@H]1[C@@H](c2ccc([C@@H](O)C3CCCCC3)cc2)[C@H](O)C[C@H]1Cl	137015288	ZHSBXMHCTCKQQU-CNSORXHKSA-N	438.992	4.644	70	1	IJIF	
O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)C1CCOCC1)c1cccc(Cl)c1Cl	217376027	VGRRYOMBWKYPIG-AWEZNQCLSA-N	448.272	4.742	70	1	IJIF	
C[C@@]1(c2cccc(S(=O)(=O)Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587361646	XRSWCGKJOAXOEG-UNMCSNQZSA-N	446.883	4.733	70	1	IJIF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Cl)c(OC(F)(F)F)c1	587914719	LZNLUMNNPJKOAD-UHFFFAOYSA-N	425.211	4.575	70	1	IJIF	
O=S(=O)(Cl)c1ccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1Cl	586928273	TZTXDWYTPPLCDN-UHFFFAOYSA-N	442.068	4.852	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587850004	NXEWQIWLOKHWCQ-VOJFVSQTSA-N	446.769	4.622	70	1	IJIF	
CC(C)OC(=O)C(C(=O)C(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1	96929998	YZYHMKXPIFNSRG-UHFFFAOYSA-N	446.527	4.720	70	1	IJIF	
N#CC(C(=O)c1ccc(Cl)nc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	96929983	JYNGREKOCXYYKZ-UHFFFAOYSA-N	440.870	4.608	70	1	IJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc(Cl)ncc3[nH]2)c1	586925714	ASDZFTOWHWJNCU-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	586924671	GYSHKMZHFFAGDE-UHFFFAOYSA-N	443.205	4.977	70	1	IJIF	
O=S(=O)(F)c1ccc(Cl)c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1	587177850	CHYYEQDCXAMDTN-UHFFFAOYSA-N	429.729	4.591	70	1	IJIF	
O=S(=O)(Cl)c1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1Cl	586926603	NITSIWBBYMMXHX-UHFFFAOYSA-N	429.288	4.907	70	1	IJIF	
O=C(NC[C@H](c1ccc(F)cc1)c1cnc(C(F)(F)F)nc1)c1cccc(F)c1Cl	217379480	KBQRAZHZDJPPTQ-OAHLLOKOSA-N	441.787	4.989	70	1	IJIF	
COc1cc2c(Nc3cccc(OC(F)(F)F)c3)nnnc2cc1OCCCCl	118208201	POASRERCXUDWMM-UHFFFAOYSA-N	428.798	4.683	70	1	IJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ccc(Br)c(O)c3[nH]2)c1Cl	586926753	PHOCMXZKUOWMRZ-UHFFFAOYSA-N	436.114	4.587	70	1	IJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c1Cl	586929216	RMULFMRFSSPLRE-UHFFFAOYSA-N	447.347	4.951	70	1	IJIF	
C[C@]1(c2ccc(S(=O)(=O)Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587358969	GGCWTCQNPSJBNX-IFMALSPDSA-N	446.883	4.733	70	1	IJIF	
COc1ccc(Cl)cc1C#Cc1cc(OS(=O)(=O)C(F)(F)F)c(Cl)cc1F	587915496	VZMHVLRYBBPGMD-UHFFFAOYSA-N	443.201	4.769	70	1	IJIF	
CCc1ccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1S(=O)(=O)Cl	586927140	JNXOOBLUCLBCBF-UHFFFAOYSA-N	439.793	4.769	70	1	IJIF	
O=S(=O)(Cl)c1cc(-c2nc3c(Br)cnc(Cl)c3[nH]2)ccc1Cl	586926703	DDKPVQFOKPKNBY-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1	586925776	VUPITTRJGZJFFC-UHFFFAOYSA-N	427.643	4.751	70	1	IJIF	
O=C(NC[C@@H](c1ccncc1)c1cnc(C(F)(F)F)nc1)c1cccc(Cl)c1Cl	217378232	ACOIBFRVEAERIN-AWEZNQCLSA-N	441.240	4.759	70	1	IJIF	
C[C@]1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587501511	CBJBYHAIEKPBOL-HXUWFJFHSA-N	440.439	4.674	70	1	IJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3cc(Br)ncc3[nH]2)c1Cl	586926174	NYMFCSXDCZEZGH-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C)c4)ccc3C)cnc2[nH]1	217125769	VDKNUODMWOFZMW-UHFFFAOYSA-N	428.492	4.831	70	1	IJIF	
CC[C@]1(c2cccc(S(=O)(=O)Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587847000	FFVGYRJMSLLUDZ-ADLMAVQZSA-N	446.769	4.704	70	1	IJIF	
COc1cc2c(Nc3ccc(F)c(C(F)(F)F)c3)nnnc2cc1OCCCCl	118208337	BXSXUWITLYYDLG-UHFFFAOYSA-N	430.789	4.943	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(Cl)nc(Cl)c2[nH]1	586925847	WPQJJQMCOACUBF-UHFFFAOYSA-N	427.096	4.521	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587848774	IUARQAILVGADHL-ZMZPIMSZSA-N	446.769	4.622	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608453	QOIZLOHFIJYZRV-UGKGYDQZSA-N	444.892	4.505	70	1	IJIF	
COc1cccc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c12	586927461	ZALIYEOXYQLVQH-UHFFFAOYSA-N	436.114	4.582	70	1	IJIF	
COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)ccc1S(=O)(=O)Cl	587914582	JUNXDCPOZUCKLW-UHFFFAOYSA-N	425.211	4.575	70	1	IJIF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(Br)cc1S(=O)(=O)Cl	587918516	VEZCVZYSBNEICK-UHFFFAOYSA-N	434.138	4.747	70	1	IJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3ccc(Cl)nc3[nH]2)c1	586927046	TZOOSMIOLRNEJV-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
C[C@]1(c2ccc(F)c(S(=O)(=O)Cl)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962713188	NWWSWUMAYCRNNW-VLIAUNLRSA-N	443.968	4.519	70	1	IJIF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)C=C(OS(=O)(=O)C(F)(F)F)CC3	587104078	RMVVXCFWALZHJU-UHFFFAOYSA-N	431.391	4.600	70	1	IJIF	
O=C(NC[C@H](c1ccncc1)c1cnc(C(F)(F)F)nc1)c1cccc(Cl)c1Cl	217378313	ACOIBFRVEAERIN-CQSZACIVSA-N	441.240	4.759	70	1	IJIF	
CCc1ccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1S(=O)(=O)Cl	586927305	KRGDRSYLURVGPL-UHFFFAOYSA-N	435.677	4.761	70	1	IJIF	
Cc1ccc(S(=O)(=O)n2c3ccccc3c3cc(/C=C/S(=O)(=O)F)ccc32)cc1	1857572634	WLDBJXNBUGALAL-OUKQBFOZSA-N	429.494	4.610	70	1	IJIF	
O=S(=O)(Cl)c1ccc(-c2nc3c(Cl)c(Br)cnc3[nH]2)cc1Cl	586928315	WHCZEJGLZXISAK-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
Cc1cc2[nH]c(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)nc2c(C)n1	586925988	CXAPHKPNGMJRSM-UHFFFAOYSA-N	435.130	4.585	70	1	IJIF	
C[C@@]1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587501504	CBJBYHAIEKPBOL-FQEVSTJZSA-N	440.439	4.674	70	1	IJIF	
O=S(=O)(Cl)c1ccc(-c2nc3c(Br)cnc(Cl)c3[nH]2)cc1Cl	586928045	OMEYQNFSCIFUQM-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
CCOC(=O)c1ccc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c2c1	586926530	QSHPPVQYHLQJLZ-UHFFFAOYSA-N	433.700	4.641	70	1	IJIF	
Cc1ccc(S(=O)(=O)Cl)cc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587850005	NXEWQIWLOKHWCQ-ZMZPIMSZSA-N	446.769	4.622	70	1	IJIF	
C[C@]1(c2ccc(S(=O)(=O)Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587358989	GGCWTCQNPSJBNX-RBBKRZOGSA-N	446.883	4.733	70	1	IJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(Cl)c(Cl)nc2[nH]1	586925032	KUFPMTUHAXABMQ-UHFFFAOYSA-N	427.096	4.521	70	1	IJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3cc(Br)cnc3[nH]2)c1Cl	586926063	LERNDQWSXOQDSN-UHFFFAOYSA-N	441.521	4.622	70	1	IJIF	
CC1(C)[C@]2(Br)O[C@@H]2[C@H]2O[C@@]2(C)[C@@]12CC[C@](C)(Cl)[C@@H](Br)C2	34548512	FVAJWIBCNCITFI-SMQWAUCCSA-N	428.592	4.605	70	1	IJIF	biogenic
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(Br)cc2[nH]1	586924439	DUEOGMAHZULIGV-UHFFFAOYSA-N	436.114	4.582	70	1	IJIF	
O=S(=O)(Cl)c1ccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1Cl	586926966	BTNASKLRTIFPHI-UHFFFAOYSA-N	446.184	4.860	70	1	IJIF	
O=C1C[C@]2(CCc3cc(Cl)c(S(=O)(=O)Cl)cc32)Oc2c1ccc1c2CCCC1	587532124	NHLPYTJVVFCEEY-NRFANRHFSA-N	437.344	4.953	70	1	IJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1Cl	586927302	WQNGSMVFYGTLFG-UHFFFAOYSA-N	430.622	4.878	70	1	IJIF	
NS(=O)(=O)C[C@H](CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1	217078081	HTYFLNATYJZNKA-KRWDZBQOSA-N	444.940	4.533	70	1	IJIF	
O=C1C[C@@]2(CCc3cc(Cl)c(S(=O)(=O)Cl)cc32)Oc2c1ccc1c2CCCC1	587532128	NHLPYTJVVFCEEY-OAQYLSRUSA-N	437.344	4.953	70	1	IJIF	
CC[C@]1(c2cccc(S(=O)(=O)Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607679	NHFNMRVTCXSSTP-DENIHFKCSA-N	444.892	4.587	70	1	IJIF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Cl)c(S(=O)(=O)Cl)c1)CC2=O	587487545	OKXCUBPNIOBQHX-LJQANCHMSA-N	429.321	4.806	70	1	IJIF