smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@@H]32)cc1	218077440	CJSFTDVMBWLYJX-DOCBIHDTSA-N	460.622	4.358	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4cccc(OC)c4)o3)C2)cc1Cl	216653549	ZFQJMPVYBGBHOY-MRXNPFEDSA-N	477.970	4.366	70	40	JIIB	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC5(CC[C@@]43C)OCCO5)[C@@H]1C[C@@H](OS(=O)(=O)C(F)(F)F)C2=O	1776011339	UCHIYTSWPJODOJ-RIACROSXSA-N	480.545	4.186	70	40	JIIB	
CCCCNC(=O)C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1	68568566	RNNNMFKYNLOXGG-UHFFFAOYSA-N	471.459	4.201	70	40	JIIB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6cccs6)[C@@H]45)[C@@H]3C2=O)cc1	217629234	UCNBVVAYWYZUQQ-HQZFTIDCSA-N	480.636	4.484	70	40	JIIB	
COC(=O)C(C(=O)Cc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	102129570	PIASXZKDLHKIIK-UHFFFAOYSA-N	452.490	4.138	70	40	JIIB	
CN(Cc1ccc[n+](Cc2ccc(S(=O)(=O)F)cc2)c1)C(=O)COc1ccc(Cl)c(Cl)c1	104170716	CVGFCTGVHOOXHD-UHFFFAOYSA-N	498.383	4.025	70	40	JIIB	
O=C1/C(=C\c2ccccc2)c2ccc(Cl)cc2N1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217523437	KNRNSNIBOPHABH-AYCQLJJWSA-N	457.961	4.466	70	40	JIIB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6ccc(O)cc6)[C@H]45)[C@@H]3C2=O)cc1	217603988	PPUFKTPRGYIQNU-WSRGUFLPSA-N	490.606	4.128	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@@H]34)[C@@H]2C(=O)N1c1ccc(Cl)cc1	217625124	JHNDDECNWMYHER-KTMCWGTLSA-N	496.013	4.163	70	40	JIIB	
O=C1C[C@H](N2Cc3[nH]c4ccccc4c3[C@@H](c3ccccc3)C2)C(=O)N1c1ccc2c(c1)OCCO2	217820767	CDLAIBZIIHKBAT-QPPBQGQZSA-N	479.536	4.219	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccccc4OC)o3)C2)cc1Cl	216651342	LRWFUGBVMIOXHU-HNNXBMFYSA-N	477.970	4.366	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccc(OC)cc4)o3)C2)cc1Cl	216655881	MVQNBRIDRXLRDW-INIZCTEOSA-N	477.970	4.366	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(F)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccccc1	217615485	XYZBWZHTRKBXFK-AIFSHUDHSA-N	478.570	4.253	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4cccc(OC)c4)o3)C2)cc1Cl	216653593	ZFQJMPVYBGBHOY-INIZCTEOSA-N	477.970	4.366	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@@H]34)[C@@H]2C(=O)N1c1ccccc1	217628004	BKHDLVDPPNPVOY-GBRHIFDWSA-N	466.609	4.176	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C(=O)N1c1ccc(Cl)cc1	217625212	JHNDDECNWMYHER-BEGRTSAYSA-N	496.013	4.163	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4OC)o3)CC2)cc1C	216633934	JNWFCZWQLPASMO-UHFFFAOYSA-N	457.552	4.021	70	40	JIIB	
O=C(C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCC1	68591356	RVDBDJLIXWSBQF-UHFFFAOYSA-N	483.470	4.297	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1	217378088	XYZBWZHTRKBXFK-KSLKBLKXSA-N	478.570	4.253	70	40	JIIB	
COc1ccc(-c2cc(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)[nH]n2)cc1OC	218122693	FFHQGVJBUURWIH-QEUIGEMPSA-N	462.594	4.129	70	40	JIIB	
Cc1ccc(C2=NC(=S)C(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2)cc1	104476254	GWZYXFSVLAHWDD-UHFFFAOYSA-N	478.557	4.365	70	40	JIIB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccc(O)cc6)[C@H]45)[C@@H]3C2=O)cc1	217369397	PPUFKTPRGYIQNU-TWKNJJFGSA-N	490.606	4.128	70	40	JIIB	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC5(CC[C@@]43C)OCCO5)[C@H]1C[C@@H](OS(=O)(=O)C(F)(F)F)C2=O	1776011338	UCHIYTSWPJODOJ-PKEZZEJYSA-N	480.545	4.186	70	40	JIIB	
Cc1oc2cc(OCCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc2c(=O)c1-c1ccccc1	217512654	HRMSVZQXQZQTJP-RBBKRZOGSA-N	468.553	4.428	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccccc4OC)o3)C2)cc1Cl	216651292	LRWFUGBVMIOXHU-OAHLLOKOSA-N	477.970	4.366	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccccc4F)o3)C2)cc1Cl	216644592	JWTCJPOXSSHZIS-AWEZNQCLSA-N	465.934	4.496	70	40	JIIB	
COc1ccccc1/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)F)cc1	104169612	RBTOPVJUSNBUNX-ZHZULCJRSA-N	456.451	4.441	70	40	JIIB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6cccs6)[C@@H]45)[C@@H]3C2=O)cc1	217629335	UCNBVVAYWYZUQQ-VMTNDDMJSA-N	480.636	4.484	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccc(OC)cc4)o3)C2)cc1C	216655768	PXCREQPPWADGDY-SFHVURJKSA-N	457.552	4.021	70	40	JIIB	
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(OS(=O)(=O)C(F)(F)F)c3n2)COC1	143390147	IDWXJDPPEWUACA-UHFFFAOYSA-N	493.463	4.217	70	40	JIIB	
COc1ccc(-c2cc(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)[nH]n2)cc1OC	218122772	FFHQGVJBUURWIH-XBLPNDSKSA-N	462.594	4.129	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C(=O)N1c1ccc(F)cc1	217608543	CXWXJQNYQRSNIU-FHAXFVPMSA-N	484.599	4.315	70	40	JIIB	
O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCCN12	217575268	KEVRPFKPSLACSC-YRXWBPOGSA-N	462.855	4.194	70	40	JIIB	
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC[C@H]1CC[C@H](C(=O)NCc2ccco2)CC1	217573731	QMPNFDQMWJQUQE-ROKPMTFOSA-N	495.620	4.180	70	40	JIIB	
O=C(c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCCC[C@H]1c1cccnc1	218545036	VQMMBSZDOYVTJX-IRLDBZIGSA-N	485.009	4.326	70	40	JIIB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(c2nnc(-c3ccccc3F)o2)CC1	216629566	XKKAICCIFYYGCW-UHFFFAOYSA-N	451.907	4.106	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@@H]34)[C@@H]2C(=O)N1c1ccc(F)cc1	217608623	CXWXJQNYQRSNIU-GBRHIFDWSA-N	484.599	4.315	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@@H]34)[C@@H]2C(=O)N1c1ccc(Cl)cc1	217625286	JHNDDECNWMYHER-MAZGHYCFSA-N	496.013	4.163	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccc(OC)cc4)o3)CC2)cc1Cl	216636291	RXWOGBJFYFCVPH-UHFFFAOYSA-N	477.970	4.366	70	40	JIIB	
FC(F)C(F)(F)CO[Si](Cl)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)F	169806590	VKXOABWMWJQLBD-UHFFFAOYSA-N	456.683	4.412	70	40	JIIB	
CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	218083284	JEQBFUQAGACCEC-WDYCEAGBSA-N	461.389	4.313	70	40	JIIB	
COc1ccc(-c2coc3cc(OCCN4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)ccc3c2=O)cc1	217511344	SGDMNMGKDVFKQX-PZJWPPBQSA-N	484.552	4.128	70	40	JIIB	
COC(=O)C([C@@H](C[N+](=O)[O-])c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	104127194	KBHFWVILYFWUIL-MHZLTWQESA-N	483.504	4.386	70	40	JIIB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1	217606586	QSLWCGBKRYOZIA-TWKNJJFGSA-N	490.606	4.123	70	40	JIIB	
COc1ccc(-c2c(C)oc3cc(OCCN4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)ccc3c2=O)cc1	217514615	BNNGYPJGSHPZJA-RBBKRZOGSA-N	498.579	4.437	70	40	JIIB	
CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	218083362	JEQBFUQAGACCEC-KVSKMBFKSA-N	461.389	4.313	70	40	JIIB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1	216629000	PNFQFSNIDGVMFK-UHFFFAOYSA-N	451.907	4.106	70	40	JIIB	
COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217382251	OHFLJCKMHMASJF-XPXNCJDLSA-N	480.612	4.193	70	40	JIIB	
COc1ccccc1/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)F)cc1	104169609	RBTOPVJUSNBUNX-XSFVSMFZSA-N	456.451	4.441	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccc(F)cc4)o3)C2)cc1Cl	216642459	JVMKNUUIYSXDHV-HNNXBMFYSA-N	465.934	4.496	70	40	JIIB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](c2nnc(-c3ccc(F)cc3)o2)C1	216641802	VAPUYKPDWXWXQB-CQSZACIVSA-N	451.907	4.106	70	40	JIIB	
O=C(c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCCC[C@H]1c1cccnc1	218545118	VQMMBSZDOYVTJX-UNMCSNQZSA-N	485.009	4.326	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccccc4F)o3)C2)cc1Cl	216644544	JWTCJPOXSSHZIS-CQSZACIVSA-N	465.934	4.496	70	40	JIIB	
N#CCCN(CCC#N)c1ccc(/C=C(/NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)N=[N+]=[N-])cc1	16957499	JKOCMRWIVQLHIH-DEDYPNTBSA-N	492.883	4.490	70	40	JIIB	
CC(C)(C)OC(=O)N1CCN(c2cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccn2)CC1	59530766	XHATYMDMSNXMKQ-UHFFFAOYSA-N	473.398	4.053	70	40	JIIB	in-vitro
N#CC(C(=S)NC(=O)c1cccs1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	103170898	COKFCUAZARTJGU-UHFFFAOYSA-N	470.559	4.495	70	40	JIIB	
N#CCCN(CCC#N)c1ccc(/C=C(\NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)N=[N+]=[N-])cc1	17198430	JKOCMRWIVQLHIH-MOSHPQCFSA-N	492.883	4.490	70	40	JIIB	
C#Cc1cccc(N2C(=O)CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1	73332671	WLQAJIYXFXMHPV-UHFFFAOYSA-N	459.485	4.098	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1	217378334	BKHDLVDPPNPVOY-FHAXFVPMSA-N	466.609	4.176	70	40	JIIB	
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC[C@H]1CC[C@H](C(=O)NC2CCCC2)CC1	217585193	NNNOZWZNEBEZDY-ROKPMTFOSA-N	483.653	4.330	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@H]34)[C@@H]2C(=O)N1c1ccc(F)cc1	217608380	CXWXJQNYQRSNIU-NSXCTHALSA-N	484.599	4.315	70	40	JIIB	
COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217382178	OHFLJCKMHMASJF-GPSJFFNLSA-N	480.612	4.193	70	40	JIIB	
COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)cc1	218077352	CJSFTDVMBWLYJX-SVAWTBLWSA-N	460.622	4.358	70	40	JIIB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](c2nnc(-c3ccc(F)cc3)o2)C1	216641856	VAPUYKPDWXWXQB-AWEZNQCLSA-N	451.907	4.106	70	40	JIIB	
COc1ccc(N2C(=O)C[C@H](N3Cc4[nH]c5ccccc5c4[C@@H](c4ccccc4)C3)C2=O)c(OC)c1	217820951	WKCUQDHTZAZWQM-BWKNWUBXSA-N	481.552	4.465	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1	217615658	XYZBWZHTRKBXFK-ABHMGBDOSA-N	478.570	4.253	70	40	JIIB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]54)[C@H]23)cc1	217606422	QSLWCGBKRYOZIA-FVVROYIQSA-N	490.606	4.123	70	40	JIIB	
CC(=O)c1cccc(N2C(=O)CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1	104108705	QWONNZFXDSSWBZ-UHFFFAOYSA-N	477.500	4.319	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccc(OC)cc4)o3)C2)cc1Cl	216655835	MVQNBRIDRXLRDW-MRXNPFEDSA-N	477.970	4.366	70	40	JIIB	
CCN(CC)S(=O)(=O)c1ccc(-c2cc(Cl)c3cc(S(=O)(=O)F)ccc3n2)cc1	100325434	AKZHCAPXDBAAHO-UHFFFAOYSA-N	456.948	4.244	70	40	JIIB	
CCOC(=O)c1c(NC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CC[C@@H](CC)C2	217455011	OTJWXIZZFDLVTQ-IXDOHACOSA-N	485.675	4.418	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1	217628175	BKHDLVDPPNPVOY-NSXCTHALSA-N	466.609	4.176	70	40	JIIB	
N#CC(C(=S)NC(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	96022285	NGQLNYJGSCPBQM-UHFFFAOYSA-N	464.530	4.434	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccccc4OC)o3)C2)cc1C	216651176	LAKDWWGIAAKRIV-QGZVFWFLSA-N	457.552	4.021	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccc(F)cc4)o3)C2)cc1Cl	216642416	JVMKNUUIYSXDHV-OAHLLOKOSA-N	465.934	4.496	70	40	JIIB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](c2nnc(-c3ccccc3F)o2)C1	216643973	ZNSWZUDMRRVGAS-CYBMUJFWSA-N	451.907	4.106	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4cccc(OC)c4)o3)CC2)cc1C	216635083	XAHQJPZXUBJMRW-UHFFFAOYSA-N	457.552	4.021	70	40	JIIB	
COC(=O)C([C@H](C[N+](=O)[O-])c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	104127197	KBHFWVILYFWUIL-HHHXNRCGSA-N	483.504	4.386	70	40	JIIB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](c2nnc(-c3ccccc3F)o2)C1	216644022	ZNSWZUDMRRVGAS-ZDUSSCGKSA-N	451.907	4.106	70	40	JIIB	
COc1cccc(N2C(=O)CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1	104108696	OWOJQNXNMLZZOD-UHFFFAOYSA-N	465.489	4.125	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@@H]34)[C@@H]2C(=O)N1c1ccc(F)cc1	217608463	CXWXJQNYQRSNIU-DGJKUZGGSA-N	484.599	4.315	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccc(OC)cc4)o3)C2)cc1C	216655720	PXCREQPPWADGDY-GOSISDBHSA-N	457.552	4.021	70	40	JIIB	
O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCCN21	217575189	KEVRPFKPSLACSC-AKHDSKFASA-N	462.855	4.194	70	40	JIIB	
CCN(CC)C(=O)C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1	100357530	CLNFQJNTYLEDEK-UHFFFAOYSA-N	471.459	4.153	70	40	JIIB	
COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(Cl)cc6Cl)[C@@H]45)[C@H]3C2=O)cc1	217702985	XALHQXDHFNSMKV-KPLZRCEGSA-N	457.313	4.177	70	40	JIIB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccc(O)cc6)[C@@H]45)[C@@H]3C2=O)cc1	217604154	PPUFKTPRGYIQNU-FVVROYIQSA-N	490.606	4.128	70	40	JIIB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6ccc(O)cc6)[C@@H]45)[C@@H]3C2=O)cc1	217604079	PPUFKTPRGYIQNU-OHEBNXRLSA-N	490.606	4.128	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4cccc(OC)c4)o3)C2)cc1C	216653424	IXJKLXAZBIAWFJ-GOSISDBHSA-N	457.552	4.021	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4cccc(OC)c4)o3)CC2)cc1Cl	216635144	JGNRUVLRAJXUNK-UHFFFAOYSA-N	477.970	4.366	70	40	JIIB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1	217606338	QSLWCGBKRYOZIA-OHEBNXRLSA-N	490.606	4.123	70	40	JIIB	
O=C(COc1cccc(Cl)c1)NCc1ccccc1NC(=O)Nc1cccc(S(=O)(=O)F)c1	104170635	AUGKERKQASKTOI-UHFFFAOYSA-N	491.928	4.337	70	40	JIIB	
CCOC(=O)C(C(=O)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1	104155418	AFLKIWBQOLUQLQ-UHFFFAOYSA-N	494.396	4.483	70	40	JIIB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1	217606503	QSLWCGBKRYOZIA-WSRGUFLPSA-N	490.606	4.123	70	40	JIIB	
CC(=O)Nc1ccc(N2C(=O)C[C@H](N3Cc4[nH]c5ccccc5c4[C@@H](c4ccccc4)C3)C2=O)cc1	217820603	RSEZTCTXFZVGTF-BVAGGSTKSA-N	478.552	4.406	70	40	JIIB	
O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)F	103624180	VYFOSWXWBMENOG-UHFFFAOYSA-N	464.146	4.294	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccccc4OC)o3)C2)cc1C	216651221	LAKDWWGIAAKRIV-KRWDZBQOSA-N	457.552	4.021	70	40	JIIB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6cccs6)[C@H]45)[C@@H]3C2=O)cc1	217629160	UCNBVVAYWYZUQQ-IHLHHUONSA-N	480.636	4.484	70	40	JIIB	
O=S(=O)(O/C(=C(/OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1)C(F)(F)F	104234633	DTDHBIKQQKLIPY-BUHFOSPRSA-N	476.372	4.245	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4OC)o3)CC2)cc1Cl	216634010	JAHBJCHWBDYNFM-UHFFFAOYSA-N	477.970	4.366	70	40	JIIB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC5(CC[C@@]43C)OCCO5)[C@@H]1C[C@@H](OS(=O)(=O)C(F)(F)F)C2=O	1776011340	UCHIYTSWPJODOJ-SEMYFXIOSA-N	480.545	4.186	70	40	JIIB	
O=C1C[C@H](N2Cc3[nH]c4ccccc4c3[C@@H](c3ccccc3)C2)C(=O)N1c1ccc2c(c1)OCO2	217820860	UTTWZWHXNFXKGY-OFNKIYASSA-N	465.509	4.176	70	40	JIIB	
CC(C)(C)OC(=O)N[C@H](C(=O)OCc1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	100078926	CQHCTGLTGKBCGE-KRWDZBQOSA-N	489.468	4.224	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccc(OC)cc4)o3)CC2)cc1C	216636220	IOCCMJIUHZSDKR-UHFFFAOYSA-N	457.552	4.021	70	40	JIIB	
O=C(COc1cccc(Cl)c1Cl)Nc1ccc[n+](Cc2ccc(S(=O)(=O)F)cc2)c1	104170732	KEPASCMNSPPKGG-UHFFFAOYSA-O	470.329	4.005	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C(=O)N1c1ccc(Cl)cc1	217625044	JHNDDECNWMYHER-RHSUQVCWSA-N	496.013	4.163	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)cc1Cl	216629211	XGKCYRBODDAPMG-UHFFFAOYSA-N	465.934	4.496	70	40	JIIB	
COC(=O)C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)=NC(=O)c1ccccc1	585658422	QZSKJLKZUIXZNG-UHFFFAOYSA-N	465.489	4.237	70	40	JIIB	
O=C(COc1cccc(Cl)c1)Nc1cccc(NC(=O)c2cccc(S(=O)(=O)F)c2)c1	104170563	INTDAEZDIXGHEC-UHFFFAOYSA-N	462.886	4.268	70	40	JIIB	
COc1ccc(N2C(=O)CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1	104108693	ZZFLPZVWTGTZRO-UHFFFAOYSA-N	465.489	4.125	70	40	JIIB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC5(CC[C@@]43C)OCCO5)[C@H]1C[C@@H](OS(=O)(=O)C(F)(F)F)C2=O	1776011337	UCHIYTSWPJODOJ-CAPFDLLWSA-N	480.545	4.186	70	40	JIIB	
COc1ccccc1N1C(=O)C[C@H](N2Cc3[nH]c4ccccc4c3[C@@H](c3ccccc3)C2)C1=O	217820684	VHFXQMARPLUVLI-YKSBVNFPSA-N	451.526	4.456	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4cccc(OC)c4)o3)C2)cc1C	216653478	IXJKLXAZBIAWFJ-SFHVURJKSA-N	457.552	4.021	70	40	JIIB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6cccs6)[C@H]45)[C@@H]3C2=O)cc1	217370927	UCNBVVAYWYZUQQ-GJBKABNASA-N	480.636	4.484	70	40	JIIB	
O=C(COc1cccc(Cl)c1)Nc1cccc(NC(=O)c2ccc(S(=O)(=O)F)cc2)c1	104170535	AIIZDAXNUMNNSL-UHFFFAOYSA-N	462.886	4.268	70	40	JIIB	
CC(C)(C)OC(=O)N[C@@H](C(=O)OCc1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	100276659	CQHCTGLTGKBCGE-QGZVFWFLSA-N	489.468	4.224	70	40	JIIB	
CC(C)(C)[Si](OCC(F)(F)COS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1	575410503	NRORRPGWPOACKJ-UHFFFAOYSA-N	482.543	4.065	70	40	JIIB	
O=S(=O)(O/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1)C(F)(F)F	104234628	DTDHBIKQQKLIPY-YPKPFQOOSA-N	476.372	4.245	70	40	JIIB	
CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4F)o3)CC2)cc1Cl	216629915	DWCJLKFBWTZBGV-UHFFFAOYSA-N	465.934	4.496	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccccc1	217615569	XYZBWZHTRKBXFK-NXZWVFBWSA-N	478.570	4.253	70	40	JIIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@@H]34)[C@@H]2C(=O)N1c1ccccc1	217628106	BKHDLVDPPNPVOY-DGJKUZGGSA-N	466.609	4.176	70	40	JIIB