smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cncc(Br)c3[nH]2)c1	586926555	MFWJONZMLNNEOP-UHFFFAOYSA-N	485.972	4.731	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	586924421	DKZXKEYPXHTNFJ-UHFFFAOYSA-N	463.346	4.651	70	1	JJIF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1cc(Cl)c(S(=O)(=O)Cl)cc12	587611002	YWBLQXAJUVTEIH-KNQAVFIVSA-N	477.321	4.776	70	1	JJIF	
CCOC(=O)c1ccc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c2c1	586926729	OTMUDEHFRIOFJO-UHFFFAOYSA-N	478.151	4.750	70	1	JJIF	
CC(C)OC(=O)C(C(=O)c1ccco1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	96929995	SXBCMQIOTWQRFJ-UHFFFAOYSA-N	456.478	4.580	70	1	JJIF	
Cc1cc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)ccc1S(=O)(=O)Cl	586928333	XDAYVFXAEZBKPB-UHFFFAOYSA-N	496.397	4.920	70	1	JJIF	
CC(C)[C@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587850301	PDLWIURGOBIOLG-CWTRNNRKSA-N	460.796	4.950	70	1	JJIF	
COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cncc(C(F)(F)F)c4)ccc3C)cnc2[nH]1	217119769	RPWWFNNAIHLDBO-UHFFFAOYSA-N	483.450	4.936	70	1	JJIF	
Cc1cc(N(CCC#N)CCC#N)ccc1/C=C(\NC(=O)/C=C/c1ccccc1)C(=O)N=[N+]=[N-]	17213898	RSYFJEWJQQXHQH-MUXFZUAMSA-N	453.506	4.636	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(S(=O)(=O)Cl)cc1CC[C@H]2Cl	587845518	BFGNEBIOIHWYGB-RSULWSAWSA-N	493.225	4.847	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(Cl)c(S(=O)(=O)Cl)cc32)N1	587846546	DZMNAUCZSDUJPY-LZVRBXCZSA-N	479.198	4.893	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(S(=O)(=O)Cl)cc1CC[C@@H]2Cl	587850837	SODUJRMIHCGTNV-LARMWNDWSA-N	493.225	4.847	70	1	JJIF	
C[C@]1(c2cc(S(=O)(=O)Cl)ccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606679	ITHIZJJBOCKTGB-GHTZIAJQSA-N	465.310	4.850	70	1	JJIF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Br)cc3)c(OS(=O)(=O)C(F)(F)F)c12	587645955	GMZAHWPYOAWNCV-UHFFFAOYSA-N	465.203	4.734	70	1	JJIF	
COc1cc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c2cc1C	586926791	QFHORXLXHKIXDZ-UHFFFAOYSA-N	450.141	4.890	70	1	JJIF	
CCCCNS(=O)(=O)c1ccc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c2c1	586925334	ONHOLJQDOYHSGH-UHFFFAOYSA-N	496.825	4.543	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(Cl)c(S(=O)(=O)Cl)cc32)N1	587848713	IQEYILQPUSONJN-LZVRBXCZSA-N	479.198	4.893	70	1	JJIF	
CC(C)(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1	217628033	GUVVYVGCYUAMDV-UHFFFAOYSA-N	487.647	4.500	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(F)cc(Br)c2[nH]1	586924313	AGQWXSZWMWRXTR-UHFFFAOYSA-N	454.104	4.721	70	1	JJIF	
O=S(=O)(OC1=C[C@]2(CCC1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12)C(F)(F)F	962643140	PCGRZLCRLSWTFA-NZQKXSOJSA-N	478.536	4.563	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852264	ZJVCZTPITZMVNG-LDWAOTCXSA-N	464.828	4.713	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Cl)c(S(=O)(=O)Cl)c2)N1	587850439	PZGKKWVBFNHRBB-XYZCENFISA-N	467.187	4.967	70	1	JJIF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)F)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331307	AUVPLJOPIQLMEP-LPYGUSEBSA-N	462.514	4.755	70	1	JJIF	
CCOc1ccc2cccnc2c1C(=O)N1C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2	218524052	TWCLRHNSMBRHHR-LSBZLQRGSA-N	457.452	4.729	70	1	JJIF	
CC1(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCC(C(F)(F)F)CC1	218444953	VBXBTMQTEDBXRO-UHFFFAOYSA-N	451.482	4.530	70	1	JJIF	
C[C@@]1(c2ccc(Cl)c(S(=O)(=O)Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607218	LIIGVEBPZDOPCQ-RXVVDRJESA-N	465.310	4.850	70	1	JJIF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccc(S(=O)(=O)Cl)cc1CC[C@@H]2Cl	587607411	MNCOJTYMHHRPNW-JTAQYXEDSA-N	491.348	4.730	70	1	JJIF	
COc1ccc2c(c1OC)[C@](c1ccccc1)(c1ccccc1S(=O)(=O)Cl)N(C)[C@@H](C)C2	962620480	IOTMAODHFPXSOZ-GKVSMKOHSA-N	472.006	4.800	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1	587718669	JHWWHPYGXFVGFF-QGHHPUGFSA-N	482.293	4.614	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1	586926580	MYQVYOBOAWUYCW-UHFFFAOYSA-N	475.073	4.987	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(S(=O)(=O)Cl)cc1CC[C@@H]2Cl	587850838	SODUJRMIHCGTNV-ULMSCDGUSA-N	493.225	4.847	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(S(=O)(=O)Cl)cc1CC[C@H]2Cl	587850836	SODUJRMIHCGTNV-HDMZQJPESA-N	493.225	4.847	70	1	JJIF	
COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(C(F)(F)F)nc4)ccc3C)cnc2[nH]1	217123168	XBAJJWBBXIJBCP-UHFFFAOYSA-N	483.450	4.936	70	1	JJIF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)nc2c1	586928394	ZHCUSHKOUAWJBV-UHFFFAOYSA-N	478.151	4.750	70	1	JJIF	
CC(C)[C@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963196429	TYWIESKGRXBTST-PKOBYXMFSA-N	496.334	4.785	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852263	ZJVCZTPITZMVNG-KRGWDZPISA-N	464.828	4.713	70	1	JJIF	
CC(C)[C@]1(c2ccc(S(=O)(=O)Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607744	NSAIVJQYONLYDF-NFBKMPQASA-N	458.919	4.833	70	1	JJIF	
Cc1cnc(Cl)c2[nH]c(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)nc12	586925643	ACERARDAFXJKCF-UHFFFAOYSA-N	455.548	4.930	70	1	JJIF	
CCOC(=O)Cc1ccc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c2c1	586926321	KGQOLOJQCGOABY-UHFFFAOYSA-N	492.178	4.679	70	1	JJIF	
Cc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1/C=C/P(O)(O)=CC(=O)CC(=O)O	169728666	ODLOFFDSFRZFFJ-OUKQBFOZSA-N	467.433	4.820	70	1	JJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1Cl	586926027	DWSZQWRVTJHPED-UHFFFAOYSA-N	465.112	4.790	70	1	JJIF	
CC(C)[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963196406	TYWIESKGRXBTST-HKUYNNGSSA-N	496.334	4.785	70	1	JJIF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(S(=O)(=O)Cl)ccc1Br)CC2=O	587481289	AWACCOZBOMJSAX-LJQANCHMSA-N	473.772	4.915	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)Cl	587891861	QKQSTULQFGLPJE-UHFFFAOYSA-N	484.710	4.650	70	1	JJIF	
COc1cc2c3c(c1)O[C@@H](C(C)=P(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](C2)C3=O	587447748	FHKPHDWXIMTGRS-DHIFEGFHSA-N	478.528	4.998	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)Cl)cc1C(F)(F)F	587892984	QOGCUJUMGMXQLO-UHFFFAOYSA-N	484.710	4.650	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3ccnc(Br)c3[nH]2)c1	586926072	GGZKIKHCASZHDG-UHFFFAOYSA-N	485.972	4.731	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849456	LTPFWLLEYGAUEM-VMQKWGEKSA-N	464.828	4.713	70	1	JJIF	
CCOC(=O)C(C(=O)c1ccccc1C)=P(c1ccccc1)(c1ccccc1)c1ccccc1	96929989	VSHVGCJHWDYJPZ-UHFFFAOYSA-N	466.517	4.907	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(S(=O)(=O)Cl)ccc2Cl)N1	587850039	OJDBXFYICRSRLI-VVVCHXIZSA-N	467.187	4.967	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(Br)c(C)c2[nH]1	586925467	QEJYOAPUYRJJOI-UHFFFAOYSA-N	450.141	4.890	70	1	JJIF	
COc1cc(OC)c2[nH]c(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)nc2c1	586926003	DEQZJHAEENLKKR-UHFFFAOYSA-N	466.140	4.591	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1	587719879	LZESRYUJDSRMCQ-BMLIUANNSA-N	482.293	4.614	70	1	JJIF	
C[C@@]1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962710578	LWPIYOBWPYHMLJ-MGPUTAFESA-N	475.529	4.681	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(Cl)c(S(=O)(=O)Cl)cc32)N1	587848712	IQEYILQPUSONJN-DYBLOJMWSA-N	479.198	4.893	70	1	JJIF	
CC(C)[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587851061	USELPMWNKFSPIX-BUXKBTBVSA-N	460.796	4.950	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852260	ZJVCZTPITZMVNG-DZUZHBOMSA-N	464.828	4.713	70	1	JJIF	
O=C(O)c1cccc2c(OS(=O)(=O)C(F)(F)F)c(-c3ccc(Br)cc3)[nH]c12	587637635	MDGGBNCETBJCNO-UHFFFAOYSA-N	464.215	4.524	70	1	JJIF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc(S(=O)(=O)Cl)cc32)[C@@H]1c1ccc(F)cc1	587360243	MBOUNSBBPIYSFH-GGAORHGYSA-N	458.894	4.659	70	1	JJIF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccc(S(=O)(=O)Cl)cc2CC[C@H]1Cl	587487412	OAYYBBMOKASNGL-TZIWHRDSSA-N	455.359	4.687	70	1	JJIF	
COc1ccc2c(c1OC)[C@@](c1ccccc1)(c1ccccc1S(=O)(=O)Cl)N(C)[C@@H](C)C2	962620484	IOTMAODHFPXSOZ-SSOJOUAXSA-N	472.006	4.800	70	1	JJIF	
CC(C)[C@]1(c2ccc(S(=O)(=O)Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607746	NSAIVJQYONLYDF-NZQKXSOJSA-N	458.919	4.833	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Cl)c(S(=O)(=O)Cl)c2)N1	587849432	LNQQDNNLKZXZSN-XLFHBGCDSA-N	467.187	4.967	70	1	JJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1Cl	586926130	HRJNYYHKHISMIR-UHFFFAOYSA-N	465.112	4.790	70	1	JJIF	
C[C@]1(c2ccc(Cl)c(S(=O)(=O)Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607216	LIIGVEBPZDOPCQ-GHTZIAJQSA-N	465.310	4.850	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	586924745	IFYBOLSDOHBPSH-UHFFFAOYSA-N	459.314	4.916	70	1	JJIF	
CC(C)[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587851060	USELPMWNKFSPIX-BLVKFPJESA-N	460.796	4.950	70	1	JJIF	
O=S(=O)(Cl)C1=COc2cc(Cl)ccc2[C@]12NCCc1c(Cl)cc(Cl)cc12	963114267	SQLDDCASEXEBCI-QGZVFWFLSA-N	451.158	4.839	70	1	JJIF	
CC(C)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1	217613652	VMUWFFNDGPLYIU-UHFFFAOYSA-N	487.647	4.500	70	1	JJIF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)C(Cl)(Cl)Cl)n(C)c1S(=O)(=O)Cl	587918342	NNFHNRCYLFCANQ-UHFFFAOYSA-N	489.591	4.567	70	1	JJIF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCc1ccc(S(=O)(=O)Cl)cc12	587608510	RJDZLMINDYBLPV-NFBKMPQASA-N	456.903	4.513	70	1	JJIF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O2	587407499	IVTDUSUQUSVJPU-JOCHJYFZSA-N	451.506	4.707	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849451	LTPFWLLEYGAUEM-KRGWDZPISA-N	464.828	4.713	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)Cl)c(C(F)(F)F)c1	587893206	WZSYFMPKCGHQKR-UHFFFAOYSA-N	484.710	4.650	70	1	JJIF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccc(S(=O)(=O)Cl)cc2CC[C@@H]1Cl	587487409	OAYYBBMOKASNGL-PZJWPPBQSA-N	455.359	4.687	70	1	JJIF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1cc(Cl)c(S(=O)(=O)Cl)cc12	587611003	YWBLQXAJUVTEIH-SIKLNZKXSA-N	477.321	4.776	70	1	JJIF	
COC(=O)c1cc(Cl)c2[nH]c(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)nc2c1	586926184	OJOBNHOXMGHPDU-UHFFFAOYSA-N	454.118	4.904	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(S(=O)(=O)Cl)c(Cl)cc1Cl	587896072	KSFKJUNSKQVACQ-UHFFFAOYSA-N	485.603	4.938	70	1	JJIF	
CC(C)[C@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587851063	USELPMWNKFSPIX-HXPMCKFVSA-N	460.796	4.950	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1	586926205	IVFZCMASKGXWMQ-UHFFFAOYSA-N	475.073	4.987	70	1	JJIF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(S(=O)(=O)Cl)cc1)CC2=O	587483944	GTUPSXSJTSDVLV-LJQANCHMSA-N	473.772	4.528	70	1	JJIF	
CCOC(=O)C(C(=O)c1cccnc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	96929991	AZGAKKIDQLQIOT-UHFFFAOYSA-N	487.923	4.647	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1	587719881	LZESRYUJDSRMCQ-BTDLBPIBSA-N	482.293	4.614	70	1	JJIF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc(S(=O)(=O)Cl)cc32)[C@@H]1c1ccc(F)cc1	587360235	MBOUNSBBPIYSFH-FYYLOGMGSA-N	458.894	4.659	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(C)cc(Br)c2[nH]1	586924324	AQSRYDWRKGKGTA-UHFFFAOYSA-N	450.141	4.890	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(S(=O)(=O)Cl)ccc2Cl)N1	587850041	OJDBXFYICRSRLI-XYZCENFISA-N	467.187	4.967	70	1	JJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1Cl	586926329	KLNCLJWQXRLEFR-UHFFFAOYSA-N	455.548	4.930	70	1	JJIF	
COc1c([C@@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)cc(Br)cc1S(=O)(=O)Cl	963106038	JGMJVHVXQFQTIF-FOIQADDNSA-N	488.806	4.808	70	1	JJIF	
O=S(=O)(OC1=C[C@@]2(CCC1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12)C(F)(F)F	962643141	PCGRZLCRLSWTFA-OFNKIYASSA-N	478.536	4.563	70	1	JJIF	
COc1cc(Cc2nc3ccc(OCc4ccccc4)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586924350	CCRGOCRYXSXDFV-UHFFFAOYSA-N	472.950	4.677	70	1	JJIF	
CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1CCP(O)(O)=CC(=O)CC(=O)O	169728632	QEQWBBJHOMVSHJ-UHFFFAOYSA-N	483.476	4.899	70	1	JJIF	
COc1cc(C2=C(c3cc(C)c(OC)c(C)c3)[C@H](O[SiH2]C(C)(C)C)CC2=O)cc(OC)c1OC	195136673	ZRJGIDMWOZYRGP-HXUWFJFHSA-N	484.665	4.909	70	1	JJIF	
CC(C)(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4cccnc34)cc2)CC1	217626907	WNKQLLGKEVGHDR-UHFFFAOYSA-N	499.608	4.578	70	1	JJIF	
O=C1C[C@](CBr)(c2ccc(S(=O)(=O)Cl)cc2)Oc2c1ccc1c2CCCC1	587531758	LXTGVKOZVMNAJT-FQEVSTJZSA-N	469.784	4.749	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849447	LTPFWLLEYGAUEM-DRJHQHNCSA-N	464.828	4.713	70	1	JJIF	
CC(C)[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587850296	PDLWIURGOBIOLG-BLVKFPJESA-N	460.796	4.950	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852266	ZJVCZTPITZMVNG-RZNOAFHXSA-N	464.828	4.713	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc(Br)ncc3[nH]2)c1	586927320	WVKARZWHTZBNEW-UHFFFAOYSA-N	485.972	4.731	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3c(F)cnc(Cl)c3[nH]2)c1	586926338	KPUDDMKUVHIIGY-UHFFFAOYSA-N	459.511	4.761	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1	587719882	LZESRYUJDSRMCQ-DYZYQPBXSA-N	482.293	4.614	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1	586927344	XHPWIUWGXXRBSU-UHFFFAOYSA-N	478.151	4.735	70	1	JJIF	
COc1cc2c3c(c1)O[C@H](C=P(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](C2)C3=O	587451545	ZGYWVTLPOJYXNA-IXCJQBJRSA-N	464.501	4.608	70	1	JJIF	
CC(C)[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963196424	TYWIESKGRXBTST-MJGOQNOKSA-N	496.334	4.785	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Cl)c(S(=O)(=O)Cl)c2)N1	587850437	PZGKKWVBFNHRBB-XLFHBGCDSA-N	467.187	4.967	70	1	JJIF	
COC(=O)COCCCC[C@@H]1[C@@H](c2ccc([C@H](O)C3CCCCC3)cc2)[C@H](O)C[C@H]1Cl	137018883	ZBRPQKZIVPCWJY-FSHOYSFVSA-N	453.019	4.732	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(S(=O)(=O)Cl)ccc2ccccc12	587896982	YMENCFBRJOTTNG-UHFFFAOYSA-N	466.773	4.785	70	1	JJIF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)F)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331298	AUVPLJOPIQLMEP-KSVBPBMVSA-N	462.514	4.755	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3ccc(S(=O)(=O)Cl)cc32)N1	587847696	GWHZISAGKJKZAC-WLRWDXFRSA-N	458.780	4.630	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(S(=O)(=O)Cl)ccc2c1	587896779	UOGLOGYZYLKCIE-UHFFFAOYSA-N	466.773	4.785	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(S(=O)(=O)Cl)ccc2Cl)N1	587846996	FFDSQXOFROTBJD-XLFHBGCDSA-N	467.187	4.967	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(Br)c(F)c2[nH]1	586924836	JOQQSPQUQDFBJQ-UHFFFAOYSA-N	454.104	4.721	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852258	ZJVCZTPITZMVNG-CLWWGOANSA-N	464.828	4.713	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc(Br)cnc3[nH]2)c1	586927356	XJVGFAGRPZNKAT-UHFFFAOYSA-N	485.972	4.731	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(Br)cc(F)c2[nH]1	586925923	YYIFUPQTZCQAQE-UHFFFAOYSA-N	454.104	4.721	70	1	JJIF	
C[C@]1(c2ccc(Cl)c(S(=O)(=O)Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607219	LIIGVEBPZDOPCQ-WIYYLYMNSA-N	465.310	4.850	70	1	JJIF	
COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc2[nH]1	217123185	ROCCABFPNUNCLM-UHFFFAOYSA-N	483.450	4.936	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2nc(S(=O)(=O)Cl)cs2)c1	587896138	LIVZWYLZSRIAJO-UHFFFAOYSA-N	499.828	4.755	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(F)c(Br)c2[nH]1	586925527	SGFHKUUPVWNWSS-UHFFFAOYSA-N	454.104	4.721	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3ccc(S(=O)(=O)Cl)cc32)N1	587850676	RKMQJBDWAHMRMA-NSPYISDASA-N	458.780	4.630	70	1	JJIF	
CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/P(O)(O)=CC(=O)CC(=O)O	169728611	NBAQCWRESYCIKV-ZHACJKMWSA-N	461.470	4.958	70	1	JJIF	
O=C(O)c1cc(Br)cc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c12	586927471	YQDANYBFKXUJKR-UHFFFAOYSA-N	484.542	4.925	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)Cl)c2ccccc12	587896440	OWBVPWOIKUFVEV-UHFFFAOYSA-N	466.773	4.785	70	1	JJIF	
CC(C)[C@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963196418	TYWIESKGRXBTST-IEBWSBKVSA-N	496.334	4.785	70	1	JJIF	
CC(C)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1CCP(O)(O)=CC(=O)CC(=O)O	169728651	HQIKLGOCVLISOE-UHFFFAOYSA-N	483.476	4.899	70	1	JJIF	
COc1c([C@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)cc(Br)cc1S(=O)(=O)Cl	963106043	JGMJVHVXQFQTIF-QRWLVFNGSA-N	488.806	4.808	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852269	ZJVCZTPITZMVNG-ZPBHSWEXSA-N	464.828	4.713	70	1	JJIF	
COc1cc2c3c(c1)O[C@@H](C=P(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](C2)C3=O	587451543	ZGYWVTLPOJYXNA-IAPPQJPRSA-N	464.501	4.608	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852262	ZJVCZTPITZMVNG-JUPFADAESA-N	464.828	4.713	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(Cl)c1S(=O)(=O)Cl	587896448	OZFNSDWTKMYUBI-UHFFFAOYSA-N	485.603	4.938	70	1	JJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cccc(I)c3[nH]2)c1Cl	586927052	UCHNRNJKVMXWCL-UHFFFAOYSA-N	467.115	4.724	70	1	JJIF	
COc1cc(Cc2nc3cccc(OCc4ccccc4)c3[nH]2)cc(S(=O)(=O)Cl)c1OC	586924437	DOXPVNOGSCCKOI-UHFFFAOYSA-N	472.950	4.677	70	1	JJIF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccc(S(=O)(=O)Cl)cc1CC[C@H]2Cl	587529510	BDKUOAFWDGLLEO-IFMALSPDSA-N	451.371	4.907	70	1	JJIF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O2	587407517	IVTDUSUQUSVJPU-QFIPXVFZSA-N	451.506	4.707	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(S(=O)(=O)F)c(Cl)c1	587895070	LCPGHLGWJMNSSX-UHFFFAOYSA-N	469.148	4.669	70	1	JJIF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)F)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331311	AUVPLJOPIQLMEP-QRENOOHASA-N	462.514	4.755	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2c(Cl)c(Br)cnc2[nH]1	586925802	WHIKZMJOQRQQIY-UHFFFAOYSA-N	471.547	4.630	70	1	JJIF	
CC(C)[C@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587851062	USELPMWNKFSPIX-CWTRNNRKSA-N	460.796	4.950	70	1	JJIF	
COc1cc(C2=C(c3cc(C)c(OC)c(C)c3)[C@@H](O[SiH2]C(C)(C)C)CC2=O)cc(OC)c1OC	195136663	ZRJGIDMWOZYRGP-FQEVSTJZSA-N	484.665	4.909	70	1	JJIF	
COc1cc(Cc2nc3cc(Br)cc(Cl)c3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925884	YEGDPHQAILOBJV-UHFFFAOYSA-N	480.167	4.514	70	1	JJIF	
Cc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1/C=C\P(O)(O)=CC(=O)CC(=O)O	169728665	ODLOFFDSFRZFFJ-SEYXRHQNSA-N	467.433	4.820	70	1	JJIF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc(S(=O)(=O)Cl)cc32)[C@H]1c1ccc(F)cc1	587360245	MBOUNSBBPIYSFH-GMAHTHKFSA-N	458.894	4.659	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(S(=O)(=O)Cl)cc1CC[C@@H]2Cl	587845517	BFGNEBIOIHWYGB-IRKUAANASA-N	493.225	4.847	70	1	JJIF	
CC(C)[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587850299	PDLWIURGOBIOLG-BUXKBTBVSA-N	460.796	4.950	70	1	JJIF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccc(S(=O)(=O)Cl)cc1CC[C@@H]2Cl	587529526	BDKUOAFWDGLLEO-UNMCSNQZSA-N	451.371	4.907	70	1	JJIF	
COc1cc2c3c(c1)O[C@H](C(C)=P(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](C2)C3=O	587447749	FHKPHDWXIMTGRS-JTSJOTPCSA-N	478.528	4.998	70	1	JJIF	
COc1ccc2c(c1OC)[C@](c1ccccc1)(c1ccccc1S(=O)(=O)Cl)N(C)[C@H](C)C2	962620482	IOTMAODHFPXSOZ-NSYGIPOTSA-N	472.006	4.800	70	1	JJIF	
CCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CCP(O)(O)=CC(=O)CC(=O)O	169728674	MEZVMZKBDJFPJS-UHFFFAOYSA-N	483.476	4.646	70	1	JJIF	
C[C@@]1(c2ccc(Cl)c(S(=O)(=O)Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607217	LIIGVEBPZDOPCQ-NQIIRXRSSA-N	465.310	4.850	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc(S(=O)(=O)Cl)cs2)cc1	587895685	GWXRYIWOJQUTBR-UHFFFAOYSA-N	499.828	4.755	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849450	LTPFWLLEYGAUEM-JUPFADAESA-N	464.828	4.713	70	1	JJIF	
COC(=O)c1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)Cl)cc(C)c3Cl)nc2c1	586927251	VQBYPKMIFFWSRL-UHFFFAOYSA-N	478.151	4.668	70	1	JJIF	
COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OS(=O)(=O)C(F)(F)F)c1O2	38152397	RTMHNKWPQFVGSD-ZDUSSCGKSA-N	490.452	4.636	70	1	JJIF	
O=C1C[C@@](CBr)(c2ccc(S(=O)(=O)Cl)cc2)Oc2c1ccc1c2CCCC1	587531763	LXTGVKOZVMNAJT-HXUWFJFHSA-N	469.784	4.749	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1	587718663	JHWWHPYGXFVGFF-BTDLBPIBSA-N	482.293	4.614	70	1	JJIF	
O=S(=O)(F)c1ccc(Br)c(-c2nnc(-c3cc(Cl)c(O)c(Cl)c3)o2)c1	98207873	KMBWJLSUKYOSGS-UHFFFAOYSA-N	468.087	4.837	70	1	JJIF	in-vitro
C[C@@]1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962710577	LWPIYOBWPYHMLJ-FOIQADDNSA-N	475.529	4.681	70	1	JJIF	
O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c21	586927257	JWQCYVGHKPYTBS-UHFFFAOYSA-N	457.294	4.586	70	1	JJIF	
O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c21	586926104	GTTUMNJHFACNLH-UHFFFAOYSA-N	457.294	4.586	70	1	JJIF	
COc1ccc2c(c1OC)[C@@](c1ccccc1)(c1ccccc1S(=O)(=O)Cl)N(C)[C@H](C)C2	962620478	IOTMAODHFPXSOZ-CRICUBBOSA-N	472.006	4.800	70	1	JJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1Cl	586925987	COUSKGDQJQCIGO-UHFFFAOYSA-N	464.124	4.580	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl	587895791	IYKVXCANDAEUMW-UHFFFAOYSA-N	485.603	4.938	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1	587719883	LZESRYUJDSRMCQ-QGHHPUGFSA-N	482.293	4.614	70	1	JJIF	
COc1cc(Cc2nc3ccc(Oc4ccccc4)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586924468	FCSMHMWYXQNDBQ-UHFFFAOYSA-N	458.923	4.891	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852268	ZJVCZTPITZMVNG-VMQKWGEKSA-N	464.828	4.713	70	1	JJIF	
Cc1cc2[nH]c(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)nc2cc1[N+](=O)[O-]	586925936	CDMFGXUPMNKCCS-UHFFFAOYSA-N	465.112	4.790	70	1	JJIF	
COc1c([C@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)cc(Br)cc1S(=O)(=O)Cl	963106045	JGMJVHVXQFQTIF-YWZLYKJASA-N	488.806	4.808	70	1	JJIF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1ccc(S(=O)(=O)Cl)cc12	587608511	RJDZLMINDYBLPV-NZQKXSOJSA-N	456.903	4.513	70	1	JJIF	
CCOC(=O)C(C(=O)c1ccc(Cl)nc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	96929985	FUYPEJWEFQXIQL-UHFFFAOYSA-N	487.923	4.647	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849453	LTPFWLLEYGAUEM-PMWUCFBVSA-N	464.828	4.713	70	1	JJIF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1cc(Cl)c(S(=O)(=O)Cl)cc12	587610999	YWBLQXAJUVTEIH-DENIHFKCSA-N	477.321	4.776	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849455	LTPFWLLEYGAUEM-TYHFBIBGSA-N	464.828	4.713	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(S(=O)(=O)Cl)cc1CC[C@@H]2Cl	587845519	BFGNEBIOIHWYGB-TWOIEQCOSA-N	493.225	4.847	70	1	JJIF	
COc1cc(Cc2nc3cc(Cl)cc(Br)c3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925244	NJRFEXDFTAZXSI-UHFFFAOYSA-N	480.167	4.514	70	1	JJIF	
COc1cc(Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925612	UCCQIXKPGZWYHF-UHFFFAOYSA-N	469.268	4.771	70	1	JJIF	
COC(=O)COCCCC[C@@H]1[C@@H](c2ccc([C@@H](O)C3CCCCC3)cc2)[C@H](O)C[C@H]1Cl	137018934	ZBRPQKZIVPCWJY-YQSOIZMPSA-N	453.019	4.732	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Cl)c(S(=O)(=O)Cl)c2)N1	587850433	PZGKKWVBFNHRBB-HUTHGQBESA-N	467.187	4.967	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852267	ZJVCZTPITZMVNG-TYHFBIBGSA-N	464.828	4.713	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849454	LTPFWLLEYGAUEM-RZNOAFHXSA-N	464.828	4.713	70	1	JJIF	
COc1cc(Cc2nc3ccc(SC(F)(F)F)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586924569	FWPXKYMRQQPTIU-UHFFFAOYSA-N	466.890	4.710	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)ccc(S(=O)(=O)Cl)c1Cl	587895097	CMPHVKXIYFNPEK-UHFFFAOYSA-N	485.603	4.938	70	1	JJIF	
COC(=O)COC/C=C\C[C@@H]1[C@@H](c2ccc([C@@H](O)C3CCCCC3)cc2)[C@H](O)C[C@H]1Cl	137018831	SPCFIILWWOXZQW-XWBUKLDCSA-N	451.003	4.508	70	1	JJIF	
CC(C)[C@]1(c2ccc(S(=O)(=O)Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587850303	PDLWIURGOBIOLG-HXPMCKFVSA-N	460.796	4.950	70	1	JJIF	
CC(C)[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607750	NSAIVJQYONLYDF-REWPJTCUSA-N	458.919	4.833	70	1	JJIF	
COc1cc2c3c(c1)O[C@@](C)(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](C2)C3=O	587448594	KAUPXAPCRGJIDN-DHIFEGFHSA-N	478.528	4.998	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(Cl)c(S(=O)(=O)Cl)cc32)N1	587846554	DZMNAUCZSDUJPY-YYSFKGJASA-N	479.198	4.893	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(S(=O)(=O)Cl)cc1CC[C@H]2Cl	587850839	SODUJRMIHCGTNV-ZJEXCSKESA-N	493.225	4.847	70	1	JJIF	
Cc1cc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)ccc1S(=O)(=O)Cl	586928039	OLWRCBVAZAGPIC-UHFFFAOYSA-N	496.397	4.920	70	1	JJIF	
C[C@]1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962710579	LWPIYOBWPYHMLJ-QRWLVFNGSA-N	475.529	4.681	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Cl)c(S(=O)(=O)Cl)c2)N1	587849433	LNQQDNNLKZXZSN-XYZCENFISA-N	467.187	4.967	70	1	JJIF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)C(Cl)(Cl)Cl)[nH]c1S(=O)(=O)Cl	587918350	NWAHJDZOVPXYLR-UHFFFAOYSA-N	475.564	4.557	70	1	JJIF	
O=S(=O)(Cl)c1ccc(-c2nc3c(Br)cnc(Br)c3[nH]2)cc1Cl	586927578	HJORDFUMUSBEOM-UHFFFAOYSA-N	485.972	4.731	70	1	JJIF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccc(S(=O)(=O)Cl)cc1CC[C@@H]2Cl	587529525	BDKUOAFWDGLLEO-RBBKRZOGSA-N	451.371	4.907	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852259	ZJVCZTPITZMVNG-DRJHQHNCSA-N	464.828	4.713	70	1	JJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ccc(I)cc3[nH]2)c1Cl	586926497	LRODFLJJVDOKBL-UHFFFAOYSA-N	467.115	4.724	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3ccc(S(=O)(=O)Cl)cc32)N1	587850678	RKMQJBDWAHMRMA-WLRWDXFRSA-N	458.780	4.630	70	1	JJIF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(CC)c(S(=O)(=O)Cl)c3)nc2c1	586926740	DRPWDIUFPPWMPF-UHFFFAOYSA-N	471.760	4.659	70	1	JJIF	
O=[N+]([O-])c1ccc2c(OS(=O)(=O)C(F)(F)F)c(-c3ccc(Br)cc3)[nH]c2c1	587646164	KSHMTMYGKJJAOS-UHFFFAOYSA-N	465.203	4.734	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3ccc(S(=O)(=O)Cl)cc32)N1	587850673	RKMQJBDWAHMRMA-JEOXALJRSA-N	458.780	4.630	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1	587718667	JHWWHPYGXFVGFF-DYZYQPBXSA-N	482.293	4.614	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2c(Br)cnc(Cl)c2[nH]1	586924361	COWVHHJJJCKGMP-UHFFFAOYSA-N	471.547	4.630	70	1	JJIF	
CN(C)CCOc1ccc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c2c1	586926640	NOUXZAFAXUWDFR-UHFFFAOYSA-N	493.210	4.514	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(Br)cc(C)c2[nH]1	586924461	FBIYFRPUIZDMDK-UHFFFAOYSA-N	450.141	4.890	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)cc1S(=O)(=O)Cl	587892855	OCCHWGNLUCRWAR-UHFFFAOYSA-N	484.710	4.650	70	1	JJIF	
O=C(N[C@@H](CCCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)NCc1ccc(F)cc1)c1ccccc1	218740579	ITKLCEURKLAMKI-GMQQYTKMSA-N	491.582	4.696	70	1	JJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1Cl	586925521	FYIVGOQAYROYBR-UHFFFAOYSA-N	484.752	4.524	70	1	JJIF	
O=C(O)Cc1c(-c2ccc(S(=O)(=O)Cl)cc2)nc2cccc3c2c1-c1ccccc1C3=O	587209307	NOZQBILWAGRKJZ-UHFFFAOYSA-N	463.898	4.668	70	1	JJIF	
O=S(=O)(Cl)c1cc(-c2nc3c(Br)cnc(Br)c3[nH]2)ccc1Cl	586927313	KWFUBDLBKQRZLQ-UHFFFAOYSA-N	485.972	4.731	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	586924813	JETZVEASZZZHMB-UHFFFAOYSA-N	487.320	4.595	70	1	JJIF	
CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3cscn3)cc2)[nH]1	217413400	SKPOFHNZJWZCMX-SFHVURJKSA-N	494.646	4.824	70	1	JJIF	
Cc1ccc2c3c(c(CC(=O)O)c(-c4ccc(S(=O)(=O)Cl)cc4)nc13)-c1ccccc1C2=O	587103332	WIADDIVHGJFDEQ-UHFFFAOYSA-N	477.925	4.976	70	1	JJIF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccc(S(=O)(=O)Cl)cc1CC[C@@H]2Cl	587607415	MNCOJTYMHHRPNW-SXWKCWPCSA-N	491.348	4.730	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Cl)c(S(=O)(=O)Cl)c2)N1	587849431	LNQQDNNLKZXZSN-VVVCHXIZSA-N	467.187	4.967	70	1	JJIF	
COc1c([C@@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)cc(Br)cc1S(=O)(=O)Cl	963106040	JGMJVHVXQFQTIF-MGPUTAFESA-N	488.806	4.808	70	1	JJIF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(S(=O)(=O)Cl)cc1)CC2=O	587483942	GTUPSXSJTSDVLV-IBGZPJMESA-N	473.772	4.528	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(S(=O)(=O)Cl)ccc2Cl)N1	587850040	OJDBXFYICRSRLI-XLFHBGCDSA-N	467.187	4.967	70	1	JJIF	
O=S(=O)(OC1=C[C@]2(CCC1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12)C(F)(F)F	962643122	PCGRZLCRLSWTFA-NFBKMPQASA-N	478.536	4.563	70	1	JJIF	
CCOc1ncc2ccccc2c1C(=O)N1C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2	218523728	WORAHSUSUFAEIQ-NIKGAXFTSA-N	457.452	4.729	70	1	JJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1Cl	586925899	BXTMGCDYBNOIAV-UHFFFAOYSA-N	455.548	4.930	70	1	JJIF	
CC(C)[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607748	NSAIVJQYONLYDF-OFNKIYASSA-N	458.919	4.833	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1	586926449	KYSHXDAQZMAVNZ-UHFFFAOYSA-N	460.058	4.991	70	1	JJIF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccc(S(=O)(=O)Cl)cc1CC[C@H]2Cl	587607413	MNCOJTYMHHRPNW-QTEQDKRBSA-N	491.348	4.730	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(S(=O)(=O)Cl)ccc2Cl)N1	587850038	OJDBXFYICRSRLI-HUTHGQBESA-N	467.187	4.967	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(S(=O)(=O)Cl)cc1CC[C@H]2Cl	587845516	BFGNEBIOIHWYGB-APTHUUICSA-N	493.225	4.847	70	1	JJIF	
Cc1cc(-c2nc3cc(Br)c(Br)cc3[nH]2)ccc1S(=O)(=O)Cl	586927244	DYXLWUZMRKHOBL-UHFFFAOYSA-N	464.566	4.991	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852265	ZJVCZTPITZMVNG-PMWUCFBVSA-N	464.828	4.713	70	1	JJIF	
C[C@@]1(c2cc(S(=O)(=O)Cl)ccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606681	ITHIZJJBOCKTGB-NQIIRXRSSA-N	465.310	4.850	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(Cl)c(S(=O)(=O)Cl)cc32)N1	587848716	IQEYILQPUSONJN-YYSFKGJASA-N	479.198	4.893	70	1	JJIF	
C[C@]1(c2cc(S(=O)(=O)Cl)ccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606683	ITHIZJJBOCKTGB-WIYYLYMNSA-N	465.310	4.850	70	1	JJIF	
C[C@]1(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962710580	LWPIYOBWPYHMLJ-YWZLYKJASA-N	475.529	4.681	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3ccc(Br)nc3[nH]2)c1	586926482	LJXOCQKMVSKCIX-UHFFFAOYSA-N	485.972	4.731	70	1	JJIF	
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Cl)c1nc3ccc(O)c4c3c(c12)-c1ccccc1C4=O	586993881	KSVYPGKVXKLWTH-BSEYFRJRSA-N	453.947	4.875	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3ccc(S(=O)(=O)Cl)cc32)N1	587847689	GWHZISAGKJKZAC-JEOXALJRSA-N	458.780	4.630	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(S(=O)(=O)Cl)ccc2Cl)N1	587846992	FFDSQXOFROTBJD-HUTHGQBESA-N	467.187	4.967	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Cl)c(S(=O)(=O)Cl)c2)N1	587850435	PZGKKWVBFNHRBB-VVVCHXIZSA-N	467.187	4.967	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cc(S(=O)(=O)Cl)c1	587891814	PCOAEHCIKSCLSL-UHFFFAOYSA-N	484.710	4.650	70	1	JJIF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Cl)c1nc3ccc(O)c4c3c(c12)-c1ccccc1C4=O	586993882	KSVYPGKVXKLWTH-JBEBIEQOSA-N	453.947	4.875	70	1	JJIF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc(S(=O)(=O)Cl)cc32)[C@H]1c1ccc(F)cc1	587360248	MBOUNSBBPIYSFH-JTHBVZDNSA-N	458.894	4.659	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Cl)c(S(=O)(=O)Cl)c2)N1	587849430	LNQQDNNLKZXZSN-HUTHGQBESA-N	467.187	4.967	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586925950	ZIYIKZNAAIIDHP-UHFFFAOYSA-N	450.225	4.710	70	1	JJIF	
COc1cc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c2cc1OC	586927388	XZTSORNJUYUKLR-UHFFFAOYSA-N	466.140	4.591	70	1	JJIF	
Cc1cc(-c2nc3c(Br)ccc(Br)c3[nH]2)ccc1S(=O)(=O)Cl	586927995	NKKZWIWCLAEGGE-UHFFFAOYSA-N	464.566	4.991	70	1	JJIF	
COc1cc(Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc(S(=O)(=O)Cl)c1OC	586924341	BMNWTUUQHXIDRK-UHFFFAOYSA-N	469.268	4.771	70	1	JJIF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccc(S(=O)(=O)Cl)cc2CC[C@@H]1Cl	587487406	OAYYBBMOKASNGL-FPOVZHCZSA-N	455.359	4.687	70	1	JJIF	
Cc1c(-c2ccccc2)nc(C2CC2)c(CCP(O)(O)=CC(=O)CC(=O)O)c1-c1ccc(F)cc1	169728646	UMZKIZSLYIUKGG-UHFFFAOYSA-N	495.487	4.961	70	1	JJIF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccc(S(=O)(=O)Cl)cc2CC[C@H]1Cl	587487396	OAYYBBMOKASNGL-CTNGQTDRSA-N	455.359	4.687	70	1	JJIF	
C[C@@]1(c2cc(S(=O)(=O)Cl)ccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606682	ITHIZJJBOCKTGB-RXVVDRJESA-N	465.310	4.850	70	1	JJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1Cl	586925571	GUYILXHZQCSIAZ-UHFFFAOYSA-N	493.699	4.758	70	1	JJIF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccc(S(=O)(=O)Cl)cc1CC[C@H]2Cl	587607417	MNCOJTYMHHRPNW-ZRCGQRJVSA-N	491.348	4.730	70	1	JJIF	
COc1cc2c3c(c1)O[C@](C)(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](C2)C3=O	587448595	KAUPXAPCRGJIDN-JTSJOTPCSA-N	478.528	4.998	70	1	JJIF	
Cc1c(Br)cnc2[nH]c(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)nc12	586926662	SJUKTMOZCWPBQW-UHFFFAOYSA-N	455.548	4.930	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3c(Br)ccnc3[nH]2)c1	586926889	ROAMHNZNEXBDJS-UHFFFAOYSA-N	485.972	4.731	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)N1	587718653	JHWWHPYGXFVGFF-BMLIUANNSA-N	482.293	4.614	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(C)c(Br)cc2[nH]1	586925954	ZLSPCOLDSNOSKB-UHFFFAOYSA-N	450.141	4.890	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	586925806	WIWJQBPGRHWMGD-UHFFFAOYSA-N	476.210	4.869	70	1	JJIF	
Cc1nc2[nH]c(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)nc2cc1Br	586925658	IROCJSZOQNDQKP-UHFFFAOYSA-N	455.548	4.930	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849446	LTPFWLLEYGAUEM-CLWWGOANSA-N	464.828	4.713	70	1	JJIF	
COc1ccc(Cn2c(=O)c(OS(=O)(=O)C(F)(F)F)c(C)c3cc4ccccc4cc32)cc1	73275255	JOCHBIQGYBNHRJ-UHFFFAOYSA-N	477.460	4.748	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(Br)c(F)c(F)c2[nH]1	586925089	LOJUTSKFTKWDLF-UHFFFAOYSA-N	472.094	4.860	70	1	JJIF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(S(=O)(=O)Cl)ccc1Br)CC2=O	587481288	AWACCOZBOMJSAX-IBGZPJMESA-N	473.772	4.915	70	1	JJIF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1ccc(S(=O)(=O)Cl)cc12	587608513	RJDZLMINDYBLPV-REWPJTCUSA-N	456.903	4.513	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849452	LTPFWLLEYGAUEM-LDWAOTCXSA-N	464.828	4.713	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(Cl)c(S(=O)(=O)Cl)cc32)N1	587848714	IQEYILQPUSONJN-NIVTXAMTSA-N	479.198	4.893	70	1	JJIF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Cl)c1nc3ccc(O)c4c3c(c12)-c1ccccc1C4=O	586993883	KSVYPGKVXKLWTH-LFPIHBKWSA-N	453.947	4.875	70	1	JJIF	
COc1cc(Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586924463	FBLHCVRXFPFFSW-UHFFFAOYSA-N	485.267	4.650	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3ccc(S(=O)(=O)Cl)cc32)N1	587850681	RKMQJBDWAHMRMA-WYRIXSBYSA-N	458.780	4.630	70	1	JJIF	
COC(=O)COC/C=C\C[C@@H]1[C@@H](c2ccc([C@H](O)C3CCCCC3)cc2)[C@H](O)C[C@H]1Cl	137018792	SPCFIILWWOXZQW-HNHPVOPLSA-N	451.003	4.508	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(S(=O)(=O)Cl)ccc2Cl)N1	587846998	FFDSQXOFROTBJD-XYZCENFISA-N	467.187	4.967	70	1	JJIF	
O=S(=O)(Cl)C1=COc2cc(Cl)ccc2[C@@]12NCCc1c(Cl)cc(Cl)cc12	963114257	SQLDDCASEXEBCI-KRWDZBQOSA-N	451.158	4.839	70	1	JJIF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(Cl)c(S(=O)(=O)Cl)cc32)N1	587846550	DZMNAUCZSDUJPY-NIVTXAMTSA-N	479.198	4.893	70	1	JJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3ccc(Br)c(O)c3[nH]2)c1Cl	586927288	WNXWMVJEDNNWBA-UHFFFAOYSA-N	456.532	4.932	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587852261	ZJVCZTPITZMVNG-GMBROJJHSA-N	464.828	4.713	70	1	JJIF	
CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C\P(O)(O)=CC(=O)CC(=O)O	169728610	NBAQCWRESYCIKV-KHPPLWFESA-N	461.470	4.958	70	1	JJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3c(F)cnc(Br)c3[nH]2)c1Cl	586924921	APEZYLXDUYKHRZ-UHFFFAOYSA-N	459.511	4.761	70	1	JJIF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1ccc(S(=O)(=O)Cl)cc12	587608512	RJDZLMINDYBLPV-OFNKIYASSA-N	456.903	4.513	70	1	JJIF	
CC(C)(C)c1ccc(S(=O)(=O)Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587897062	ZWYSDBMMOVGXQF-UHFFFAOYSA-N	472.821	4.929	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(S(=O)(=O)Cl)c(Cl)c1	587896475	PSLWVJMAPQGVGU-UHFFFAOYSA-N	485.603	4.938	70	1	JJIF	
CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1CCP(O)(O)=CC(=O)CC(=O)O	169728627	KUPLGKOCWIMISC-UHFFFAOYSA-N	463.486	4.529	70	1	JJIF	
O=S(=O)(OC1=C[C@@]2(CCC1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12)C(F)(F)F	962643142	PCGRZLCRLSWTFA-REWPJTCUSA-N	478.536	4.563	70	1	JJIF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)F)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331316	AUVPLJOPIQLMEP-SOPLCPCWSA-N	462.514	4.755	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3ccc(S(=O)(=O)Cl)cc32)N1	587847698	GWHZISAGKJKZAC-WYRIXSBYSA-N	458.780	4.630	70	1	JJIF	
O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1Cl	586927546	ZRZGQFFVTPCIGU-UHFFFAOYSA-N	466.055	4.878	70	1	JJIF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849448	LTPFWLLEYGAUEM-DZUZHBOMSA-N	464.828	4.713	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849449	LTPFWLLEYGAUEM-GMBROJJHSA-N	464.828	4.713	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1	586925680	AJMFKQSKTCQJJE-UHFFFAOYSA-N	486.077	4.895	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(Cl)c(S(=O)(=O)Cl)cc32)N1	587846534	DZMNAUCZSDUJPY-DYBLOJMWSA-N	479.198	4.893	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)c(S(=O)(=O)Cl)c1	587893305	YYSMBLALYHIIKW-UHFFFAOYSA-N	484.710	4.650	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(Br)c(F)cc2[nH]1	586925696	USMFJOSQNOCJEH-UHFFFAOYSA-N	454.104	4.721	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3ccc(S(=O)(=O)Cl)cc32)N1	587847694	GWHZISAGKJKZAC-NSPYISDASA-N	458.780	4.630	70	1	JJIF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)Cl)C3(C)C)N1	587849457	LTPFWLLEYGAUEM-ZPBHSWEXSA-N	464.828	4.713	70	1	JJIF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccc(S(=O)(=O)Cl)cc1CC[C@H]2Cl	587529524	BDKUOAFWDGLLEO-IRLDBZIGSA-N	451.371	4.907	70	1	JJIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1Cl	586928795	JHIIIZUYDOGIEY-UHFFFAOYSA-N	471.321	4.895	70	1	JJIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	586924574	FYNYEKXFOQGZST-UHFFFAOYSA-N	459.314	4.916	70	1	JJIF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1cc(Cl)c(S(=O)(=O)Cl)cc12	587611005	YWBLQXAJUVTEIH-UGKGYDQZSA-N	477.321	4.776	70	1	JJIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)Cl)c(Cl)c1Cl	587896787	UUKQPTJAMANVAG-UHFFFAOYSA-N	485.603	4.938	70	1	JJIF	
COc1cc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c2cc1F	586926845	QZLAHROHARRZHL-UHFFFAOYSA-N	454.104	4.721	70	1	JJIF	
O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1	586926116	HHDVMYDWQGBALM-UHFFFAOYSA-N	490.141	4.898	70	1	JJIF	
COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncc(F)cn3)ccc12	218628654	MNRXUIAZDNRWMA-UHFFFAOYSA-N	478.427	4.659	70	1	JJIF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(S(=O)(=O)Cl)ccc2Cl)N1	587846993	FFDSQXOFROTBJD-VVVCHXIZSA-N	467.187	4.967	70	1	JJIF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc2c1	586926636	CBAUVYQHJNZSSH-UHFFFAOYSA-N	478.151	4.750	70	1	JJIF	
CCc1ccc(-c2nc3c(Br)cnc(Br)c3[nH]2)cc1S(=O)(=O)Cl	586926995	HSQFCBWTGKOOPK-UHFFFAOYSA-N	479.581	4.640	70	1	JJIF	
O=[N+]([O-])c1cc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c2cc1F	586927475	ZIPJKARNQSGLFN-UHFFFAOYSA-N	469.075	4.621	70	1	JJIF