smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=c1[nH]c2cc(F)ccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	537741	CNBMQDMRPDUMDK-UHFFFAOYSA-N	443.910	3.492	0	30	IGAC	in-man
O=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1C(F)(F)F	15923366	FZJNCDJHNJEWKO-UHFFFAOYSA-N	447.435	3.285	0	30	IGAC	
CSc1nnc(-c2ccc(S(=O)(=O)N=[S@](C)(=O)c3ccccc3)s2)n1C	20442812	SQIGSKNICZHBDH-RUZDIDTESA-N	428.586	3.111	0	30	IGAC	
Cc1ccc(S(=O)(=O)NC(=O)N2CCC(c3nc(-c4cccs4)no3)CC2)cc1	1502815	QJWFDHWXOPSLSW-UHFFFAOYSA-N	432.527	3.384	0	30	IGAC	
CCNS(=O)(=O)c1ccc(-c2oc3cc(S(=O)(=O)NCC)ccc3c2Cl)cc1	1040998	AHQABIZGWIRWII-UHFFFAOYSA-N	442.946	3.350	0	30	IGAC	
COC(=O)Cc1cc(=O)n2nc(C(F)(F)F)c(-c3ccc(Br)cc3)c2[nH]1	100233324	GQAIPIWUQNIUGJ-UHFFFAOYSA-N	430.180	3.186	0	30	IGAC	
Cc1cc(C)n(C2=NCCN2S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	1048957	VYPPVOVFFZDOLO-UHFFFAOYSA-N	440.369	3.446	0	30	IGAC	
Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccccc1	1040006	PIDDKWRAGUAFFL-UHFFFAOYSA-N	427.555	3.418	0	30	IGAC	
COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CCC[C@H](N)[C@@H]1c1ccccc1	78768487	FHGIGSHOISTZHY-HKUYNNGSSA-N	432.450	3.354	0	30	IGAC	
COc1cc([C@@H](CC(=O)O)CC(=O)N2CCC(n3cccc3)CC2)cc(OC)c1OC	1028726	QADWHSINDZDEKB-QGZVFWFLSA-N	430.501	3.326	0	30	IGAC	
CCOC(=O)C1=C(CC(=O)Nc2ccc(OC)cc2)C(=O)N(c2ccc(F)cc2)[C@@H]1C	1026918	KMFQTZLZNVIEPY-CQSZACIVSA-N	426.444	3.458	0	30	IGAC	
O=C(Nc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)NCCN1CCNC1=O	1033431	AEEJKTVVJWSVCN-UHFFFAOYSA-N	436.299	3.392	0	30	IGAC	
CCOC(=O)C1=C(CC(=O)Nc2ccc(OC)cc2)C(=O)N(c2ccc(F)cc2)[C@H]1C	1026912	KMFQTZLZNVIEPY-AWEZNQCLSA-N	426.444	3.458	0	30	IGAC	
O=C(Nc1ccc(Cl)cc1)NN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O	1036170	FASLENYCFJDYMZ-UHFFFAOYSA-N	426.782	3.271	0	30	IGAC	
CC(C)(C)OC(=O)N1CCc2c(c(C(=O)O)nn2[C@H]2CCN(Cc3ccccc3)C2)C1	953091294	RPPYWAHWKDPQKQ-KRWDZBQOSA-N	426.517	3.322	0	30	IGAC	
O=S(=O)(c1ccc2c(c1)CCO2)N1CCN(c2nc3cc(Cl)ccc3s2)CC1	1031025	MJXKZUPBGQCOMJ-UHFFFAOYSA-N	435.958	3.396	0	30	IGAC	
O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	575407901	KIYMHCZVYGFGKL-ZEQRLZLVSA-N	444.531	3.159	0	30	IGAC	
COc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc4c(cc32)OCO4)cc(OC)c1OC	2005844	WLTPXYFSXYGATR-UHFFFAOYSA-N	427.409	3.020	0	30	IGAC	
CCn1c(-c2nonc2N)nc2c(Cl)ncc(OCCCNC(=O)OC(C)(C)C)c21	199780256	NZDWCOGGFBVNMP-UHFFFAOYSA-N	437.888	3.030	0	30	IGAC	
CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc(OC)cc1	8626500	HRDUXLDJZMFCDS-UHFFFAOYSA-N	436.530	3.130	0	30	IGAC	
COc1cc(C(=O)c2ccc(Cl)cc2)cc(OC)c1OCCOCCN1CCOCC1	31880281	YNDNXGTXNIOZDQ-UHFFFAOYSA-N	449.931	3.316	0	30	IGAC	
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O	115384729	IAMCQGNFXAISIW-SHBBKWHFSA-N	444.609	3.019	0	30	IGAC	
CC(=O)Nc1ccc(-c2ccc(NC(=O)c3cccc(N)c3)c(S(=O)(=O)O)c2)cc1	31361820	PPGMTXJUPIBUQX-UHFFFAOYSA-N	425.466	3.393	0	30	IGAC	
COC(OC)c1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)ncc1C(=O)O	13469787	ASSMSLWJGZRSLJ-UHFFFAOYSA-N	431.392	3.216	0	30	IGAC	
O=C1c2ccccc2C(=O)N1CN(Cc1ccsc1)CN1C(=O)c2ccccc2C1=O	20458358	VMYBRHXTXXHTSG-UHFFFAOYSA-N	431.473	3.058	0	30	IGAC	
CN(C)S(=O)(=O)Oc1ccc(-c2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1	12369505	JDBQAVLNIWQIIS-UHFFFAOYSA-N	429.376	3.487	0	30	IGAC	
CC(=O)N1C(=O)[C@@H](C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ccc2[C@@H]1C	613814332	SGQYNCNWSOXOOK-HJPURHCSSA-N	448.571	3.353	0	30	IGAC	
C[C@H](O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	40164357	UBCPEZWGUOSYHO-KZNIOMHXSA-N	438.649	3.106	0	30	IGAC	endogenous,in-man
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)[C@@H](O)C[C@]4(O)[C@@H]3CC[C@@H]2C1	26989365	IBVUJOOHHPQIOV-YOVVEKLRSA-N	432.557	3.146	0	30	IGAC	in-vitro
Cc1cc(N2C[C@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc(=O)c3ccn(C)c3[nH]2)cc1	888086873	WCPTUQOMNJBIET-IRXDYDNUSA-N	428.540	3.486	0	30	IGAC	
COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)N1CCOCC1	1039681	WNKNRGQXDWGUHQ-UHFFFAOYSA-N	435.445	3.241	0	30	IGAC	
COc1cc(C(=O)Nc2ccccc2C(=O)NCCc2ccccn2)cc(OC)c1OC	1045546	BJEQLFVUHDWPKD-UHFFFAOYSA-N	435.480	3.332	0	30	IGAC	
CC1(C)S[C@H]2N(C(=O)C2(Br)Br)[C@H]1C(=O)OCc1ccccc1	39346087	PZYIIILCMXXPMN-GXFFZTMASA-N	449.164	3.278	0	30	IGAC	
O=C(O)CC1(C(=O)N2CCN([C@H]3c4ccccc4NC(=O)c4ccccc43)CC2)CCC1	1565503708	NURSOAQPDLKGIO-JOCHJYFZSA-N	433.508	3.131	0	30	IGAC	
Brc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1	1035716	MJEROSPUHAPWRQ-UHFFFAOYSA-N	426.303	3.192	0	30	IGAC	
CS(=O)(=O)c1cc(Cl)ccc1N1CCN(Cc2ccc(C(F)(F)F)nc2)CC1	19615512	YNCITXCJSKFYIM-UHFFFAOYSA-N	433.883	3.480	0	30	IGAC	
COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1	1031394	HZCDBGDIKVMJQT-UHFFFAOYSA-N	443.685	3.488	0	30	IGAC	
CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)NC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1	96346684	AXGRINIFANQBKQ-GWCFXTLKSA-N	441.372	3.242	0	30	IGAC	
O=C(c1ccc(F)cc1F)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1	1029467	WQZBKYSTJQAJBR-UHFFFAOYSA-N	435.279	3.418	0	30	IGAC	
O=C(C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(F)cc1)Nc1cc(Cl)ccc1Cl	1033839	PTEXZUYGJWEJEB-INIZCTEOSA-N	439.274	3.494	0	30	IGAC	
O=C(Cc1ccccc1)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	1037014	JBFNXFCWAFUGPB-UHFFFAOYSA-N	426.460	3.217	0	30	IGAC	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1C(F)(F)F	1043341	OLXHGNFFDVITJC-MRXNPFEDSA-N	426.416	3.249	0	30	IGAC	
CON=C(Cn1ncc(Br)c(Br)c1=O)c1ccc(Cl)cc1	254396590	SLDOWLPBQYXOLQ-UHFFFAOYSA-N	435.503	3.472	0	30	IGAC	
CCCCCC[C@@H](O)CCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O	142141844	XQAQXKMCCIJQGO-NJHHKMHKSA-N	446.625	3.243	0	30	IGAC	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@H]1CCN(C(=O)OC(C)(C)C)C1	784652262	UJOJYYFGKWWNHT-MOPGFXCFSA-N	433.549	3.311	0	30	IGAC	
O=C(NCc1ccc(S(=O)(=O)NCCSCc2ccco2)s1)c1ccccc1	12367392	HEXNLICYTSPDJY-UHFFFAOYSA-N	436.580	3.483	0	30	IGAC	
CC(C)(C)OC(=O)N1CCCN(C(=O)C2=CN3C=C(C(F)(F)F)C=C(Cl)[C@H]3N2)CC1	1048488	PIHAVOGEHKQWSH-HNNXBMFYSA-N	448.873	3.111	0	30	IGAC	
Cc1cc(N2C[C@@H](C)N[C@H](C)C2)ncc1-c1ccc(-c2nc(=O)c3ccn(C)c3[nH]2)cc1	888086872	WCPTUQOMNJBIET-IAGOWNOFSA-N	428.540	3.486	0	30	IGAC	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](N)CSc1ccccc1	575625284	FWGHKOLIXLOLBU-WQIFRTTPSA-N	433.662	3.262	0	30	IGAC	in-vitro
CO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	100066513	OIJXLIIMXHRJJH-NUZWPQDXSA-N	425.569	3.388	0	30	IGAC	in-vitro
O=C(C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(F)cc1)Nc1cc(Cl)ccc1Cl	1033838	PTEXZUYGJWEJEB-MRXNPFEDSA-N	439.274	3.494	0	30	IGAC	
Cc1nn(C)c2c1[C@@H](C(=O)NCc1ccco1)N(CC1CCCCC1)C(=O)[C@@H]1CCCN21	725712448	YBFGCFWIGCBWFD-FPOVZHCZSA-N	439.560	3.070	0	30	IGAC	
C[C@H](O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	40164356	UBCPEZWGUOSYHO-JRENHPOKSA-N	438.649	3.106	0	30	IGAC	endogenous,in-man
O=C(Cn1nc2c(cc1=O)CCCC2)NCCc1cn(Cc2ccccc2)c2ccccc12	888088367	RHAVBUTUQXYUEJ-UHFFFAOYSA-N	440.547	3.484	0	30	IGAC	
COC(=O)c1ccc(Cl)cc1/N=N/[C@H](C(C)=O)C(=O)Nc1ccc2[nH]c(O)nc2c1	111868207	DASUKABWGNNUEB-DPQBTTMVSA-N	429.820	3.389	0	30	IGAC	
CCOC(=O)[C@H]1CCCN(C(=O)S(=O)(=O)c2ccc(-c3csc(C)n3)s2)C1	8636580	RFMJWJNPMRMASO-LBPRGKRZSA-N	428.557	3.349	0	30	IGAC	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(Br)C(=O)CO	34064599	HEKUKYICGJFGFQ-QDBZYVRYSA-N	435.358	3.367	0	30	IGAC	
C[C@]12C[C@H](N3CCOCC3)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](N1CCCC1)[C@H]2O	118916675	YKHDYPFPUAWBIW-MWSXYHNUSA-N	446.676	3.136	0	30	IGAC	
CC(C)N1C(=O)N(CC2CCOCC2)C(=O)[C@]12C[C@@H]1CC[C@H](C2)N1C(=O)OC(C)(C)C	2265341874	LTYDUXOXQFJCRS-CYGODWOOSA-N	435.565	3.386	0	30	IGAC	
O=C(NCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)s1)c1ccccc1	1033256	AMVZCZXTGMFWFP-UHFFFAOYSA-N	430.507	3.250	0	30	IGAC	
Cn1c(SCCS(=O)(=O)c2ccc(OC(F)(F)F)cc2)nnc1C(F)(F)F	1038428	OAVQEOLONFQEJG-UHFFFAOYSA-N	435.371	3.299	0	30	IGAC	
CO[C@H](C)c1c(NC(=O)Nc2cc(Cl)cnc2OCCN)cnc2cc(Cl)nn12	2114851030	JCRKJEJDQKQCIC-SECBINFHSA-N	440.291	3.120	0	30	IGAC	
O=S(=O)(C=Cc1ccc2c(c1)OCO2)NCCNc1ncc(C(F)(F)F)cc1Cl	2265279422	XWVZFIXJIBJWCF-UHFFFAOYSA-N	449.838	3.485	0	30	IGAC	
CC(C)c1cc(Br)c(NC(=O)NCCN2CCNC2=O)c(Br)c1	1031118	WJLQQUNHTPUYKB-UHFFFAOYSA-N	448.159	3.482	0	30	IGAC	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccc(F)cc21	101035908	UTZHGEBKNGMZMB-UHFFFAOYSA-N	429.473	3.453	0	30	IGAC	
CCCCOC(=O)[C@H](Cc1ccc(OC(=O)C(F)(F)F)cc1)NC(=O)C(F)(F)F	32153982	BFQHENRWMAGCOB-LBPRGKRZSA-N	429.313	3.087	0	30	IGAC	
O=C(O)CCOCCOCCNC(=O)c1ccc(NC(=O)O[C@H]2CC/C=C/CCC2)cc1	2265352308	BHVPJFDJIHLNJT-ZGTHZTNPSA-N	448.516	3.362	0	30	IGAC	
CCCOC(=O)c1ccccc1OC(=O)CNC(=O)[C@@H](C)SC(=O)c1cccs1	33886387	XTYJVBOYAXETOD-CYBMUJFWSA-N	435.523	3.299	0	30	IGAC	
COC(=O)C[C@]1(C(=O)OC)Oc2ccc(Cl)cc2C(=O)N1c1ccc(F)cc1F	1048774	WKKQRAWZNURDTK-LJQANCHMSA-N	425.771	3.090	0	30	IGAC	
CC(=O)[C@@H](/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc(S(=O)(=O)O)cc1	111894874	WFQXPEDWIWMDBN-FZFLATATSA-N	440.821	3.175	0	30	IGAC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)[C@H]1/N=N/c1ccccc1C(=O)O	111901763	SLMKILOWESPMTO-CVTQAYBASA-N	436.833	3.160	0	30	IGAC	
CSc1cccc(NC(=O)CN2CCN(CC(=O)Nc3cccc(SC)c3)CC2)c1	19834749	OFQIFDQZSHYOQQ-UHFFFAOYSA-N	444.626	3.325	0	30	IGAC	
COC(=O)[C@H](C=NOCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl	254419983	PJWKNGPDPAAESU-INIZCTEOSA-N	440.239	3.376	0	30	IGAC	
O=S(=O)(NCc1ccccn1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	1024323	USDLJGJXDJXNHC-UHFFFAOYSA-N	444.353	3.442	0	30	IGAC	
NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CCN(CCc2ccc3c(c2)[C@@H](O)CO3)C1	247715184	MQEQBFMESJKUBQ-ZCYQVOJMSA-N	442.559	3.448	0	30	IGAC	
Cc1ccc(O)c(/N=N/c2ccc(Nc3nc(Cl)nc(N(CCO)CCO)n3)cc2)c1	38615311	XIUWOZNEOQZJBS-CYYJNZCTSA-N	443.895	3.489	0	30	IGAC	
COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(F)(F)F)s1	1030986	GVWMLNHXDQOGCQ-UHFFFAOYSA-N	435.445	3.241	0	30	IGAC	
O=C(C[C@@H]1C(=O)NCCN1C(=O)c1ccc(F)cc1F)Nc1cc(Cl)ccc1Cl	1033853	DTLCHNOQFKBCTH-MRXNPFEDSA-N	442.249	3.241	0	30	IGAC	
Nc1cc(Br)c(O)c2c1C(=O)C(Br)=C(Br)C2=O	33606334	JYQCNZRDPHBDHC-UHFFFAOYSA-N	425.858	3.117	0	30	IGAC	
CS(=O)(=O)c1ccccc1CN1CCC(NCc2ccc(C(F)(F)F)nc2)CC1	19615477	YPUWBCMWANWNID-UHFFFAOYSA-N	427.492	3.258	0	30	IGAC	
CC[Sn](I)(I)CC	195764208	MATIRGPIRARBGK-UHFFFAOYSA-L	430.643	3.338	0	30	IGAC	
O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N3CCCC3)s2)s1)N1CCCC1	1039509	ASLUIGCIVJIGKK-UHFFFAOYSA-N	432.614	3.046	0	30	IGAC	
O[C@@H](CNCCNc1nccc(C(F)(F)F)n1)COc1ccc(Cl)c(Cl)c1	3467469	SINZMKKOALSSSA-JTQLQIEISA-N	425.238	3.244	0	30	IGAC	
NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CCN(CCc2ccc3c(c2)[C@H](O)CO3)C1	65742818	MQEQBFMESJKUBQ-UKILVPOCSA-N	442.559	3.448	0	30	IGAC	in-vitro
Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@H](CO)C3)ccc1=O	95557248	LYHNSWOZRDSWLX-INIZCTEOSA-N	431.471	3.245	0	30	IGAC	
O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)NCc2cccnc2)cc1Cl	1048441	JUVHGOOQWCVSDK-UHFFFAOYSA-N	433.917	3.037	0	30	IGAC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CC3(CC(=O)O)CCCC3)cc2)n1	6102595	KLFXAIUPIJFHAD-UHFFFAOYSA-N	446.529	3.258	0	30	IGAC	
COc1cc(OC)cc(C(C)(C)OC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O)c1	4336683	GPAPLZFXGMMCOE-INIZCTEOSA-N	425.478	3.240	0	30	IGAC	
O=S(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(S(=O)(=O)N2CCCCC2)s1	1038404	MZFKWZVWBIPUPM-UHFFFAOYSA-N	440.490	3.169	0	30	IGAC	
C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2	101808690	CSOMAHTTWTVBFL-QWLJXDBPSA-N	441.480	3.234	0	30	IGAC	
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1	1047118	FKMOFUUXLJCFPK-UHFFFAOYSA-N	438.449	3.386	0	30	IGAC	
CC(C)(C)OC(=O)NC1CCN(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)CC1	199912492	VMFRZCWPITYJCR-IBGZPJMESA-N	431.533	3.303	0	30	IGAC	
O=C(O)[C@H]1CC(=O)N(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)C1	328594343	DXEHRXBKVBXBLI-INIZCTEOSA-N	434.492	3.333	0	30	IGAC	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1	12339698	GQMBQUOKESOAOY-UHFFFAOYSA-N	448.585	3.487	0	30	IGAC	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](O)C[C@]32O)C1	267326273	IBVUJOOHHPQIOV-YIYWIVLGSA-N	432.557	3.146	0	30	IGAC	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C[C@@H](CC(=O)O)c3ccccc3)cc2)no1	6102576	IWGQTYOENVVRAI-INIZCTEOSA-N	443.481	3.371	0	30	IGAC	
COc1ccc(NC(=O)N=S2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	12367200	RNDBGYVLMONWPV-UHFFFAOYSA-N	441.962	3.387	0	30	IGAC	
CCOC(=O)/C=C1\CN([C@@H](C(=O)OC)c2ccccc2Cl)CC[C@H]1SC(C)=O	146397926	ANXXRJDFMOQMLB-WBBLPQCNSA-N	425.934	3.398	0	30	IGAC	
CCCCCC[C@H](O)CCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O	142141642	XQAQXKMCCIJQGO-BRUFLCKMSA-N	446.625	3.243	0	30	IGAC	
COc1cc(OC)c2c(c1)O[C@@]1(c3cccc4c3OCO4)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O	238791446	IOQZPOKLFYUONU-RLXGTLHVSA-N	448.471	3.456	0	30	IGAC	
CC(C)[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N21	26950133	JGYXFAVLGHCXQK-LVCYWYKZSA-N	425.529	3.239	0	30	IGAC	
CN(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1	1030466	CIWWCYSXKVDAJS-UHFFFAOYSA-N	438.435	3.358	0	30	IGAC	
O=C1Cc2ccccc2C(=C2CCN(CCOCCOCCO)CC2)c2ccsc21	3623377	BPEQXNIRIPLFRW-UHFFFAOYSA-N	427.566	3.410	0	30	IGAC	in-man
COc1ccccc1NC(=O)N=S1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	12367201	SSQMCQNYCFCQGC-UHFFFAOYSA-N	441.962	3.387	0	30	IGAC	
O[C@H](CNCCNc1nccc(C(F)(F)F)n1)COc1ccc(Cl)c(Cl)c1	3467465	SINZMKKOALSSSA-SNVBAGLBSA-N	425.238	3.244	0	30	IGAC	
Cn1c(=O)c2c(nc(OCc3ccccc3Cl)n2Cc2ccc(Cl)cc2)n(C)c1=O	1034554	VCFDNUIHGGIWCF-UHFFFAOYSA-N	445.306	3.368	0	30	IGAC	
CCOC(=O)[C@@H]1CCCN(C(=O)S(=O)(=O)c2ccc(-c3csc(C)n3)s2)C1	8636579	RFMJWJNPMRMASO-GFCCVEGCSA-N	428.557	3.349	0	30	IGAC	
O=S(=O)(NCCSCc1ccco1)c1cc(S(=O)(=O)c2ccccc2)cs1	12367393	RPJARBYWENQRDX-UHFFFAOYSA-N	443.593	3.386	0	30	IGAC	
CCOC(=O)[C@@H](C)Oc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1Cl	1042276	HINIBGVEDFGZFB-GFCCVEGCSA-N	443.905	3.488	0	30	IGAC	
O=S(=O)(NCCCN1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1Cl	20412759	PYEIMDCIHXPIDC-UHFFFAOYSA-N	442.412	3.480	0	30	IGAC	
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)NCCNCCNCCNCCN	135981022	NGEWKRJKIDUTQY-IUQGRGSQSA-N	449.728	3.420	0	30	IGAC	
C[C@]12C[C@H](N3CCOCC3)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](N3CCCC3)C[C@@H]12	118916674	YKHDYPFPUAWBIW-GHVCPIJJSA-N	446.676	3.136	0	30	IGAC	
CC(C)(C)OC(=O)N1CCc2c(C(=O)O)nn([C@H]3CCN(Cc4ccccc4)C3)c2C1	953091543	FGWNNMHEDLZPCG-KRWDZBQOSA-N	426.517	3.322	0	30	IGAC	
CCOC(=O)[C@H](C)Oc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1Cl	1042277	HINIBGVEDFGZFB-LBPRGKRZSA-N	443.905	3.488	0	30	IGAC	
CCOC(=O)CSc1sc(C(=O)OCC)c2c1S(=O)(=O)N(C)c1ccccc1-2	8637215	DQAWIIAAABOKEF-UHFFFAOYSA-N	441.552	3.386	0	30	IGAC	
Cc1ccc(C(=O)CC=NOCC(=O)Nc2ccc(I)cn2)cc1	254521353	IIJSFSFKCTWCME-UHFFFAOYSA-N	437.237	3.209	0	30	IGAC	
CCc1cc2c(c(OCC(F)(F)F)c(C(=O)O)n2C)c(=O)n1CC(=O)c1ccccc1	115146271	JUKPNPZASHDVTE-UHFFFAOYSA-N	436.386	3.425	0	30	IGAC	
O=S(=O)(O)c1cccc(CN(Cc2cccc(S(=O)(=O)O)c2)c2ccccc2)c1	34144418	JSGRUNCTYDDMNX-UHFFFAOYSA-N	433.507	3.387	0	30	IGAC	
CCC1(c2ccccc2)C(=O)N(CN2CCCCC2)C(=O)N(CN2CCCCC2)C1=O	31771403	JDPUAECPKWLADB-UHFFFAOYSA-N	426.561	3.012	0	30	IGAC	
O=S(=O)(c1ccc2c(c1)CCO2)N1CCCN(c2c(Cl)cncc2Cl)CC1	19834981	ZHNCEYMECXGFTO-UHFFFAOYSA-N	428.341	3.224	0	30	IGAC	
C[C@@H](O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	40164354	UBCPEZWGUOSYHO-OWOBXJCUSA-N	438.649	3.106	0	30	IGAC	endogenous,in-man
O=C(Nc1ccc(Br)cc1)N1CCN(c2ncc(Br)cn2)CC1	1042065	IDEGVFUWEHXSHO-UHFFFAOYSA-N	441.127	3.356	0	30	IGAC	
CCOC(=O)c1c(C)nn(-c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)c1C	12369097	AZDFGUTUNVQFTL-UHFFFAOYSA-N	429.498	3.475	0	30	IGAC	
Cn1ncc(C(=O)O)c1CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	958748804	WQDQZYLYXLBHAM-UHFFFAOYSA-N	446.507	3.185	0	30	IGAC	
O=C(COc1ccc2c(c1)OCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	18175876	OJWLNKJWJQFBLN-UHFFFAOYSA-N	443.809	3.210	0	30	IGAC	
Cc1ccc(S(=O)(=O)NC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1	4481898	DWDWBWNYBFHZAT-UHFFFAOYSA-N	425.913	3.004	0	30	IGAC	
CSc1nnc(-c2ccc(S(=O)(=O)n3nc(C)c(Br)c3C)s2)n1C	1038164	NTXAMLQXFBNEJH-UHFFFAOYSA-N	448.393	3.078	0	30	IGAC	
CCn1nc(C)c(Br)c1-c1nc(CS(=O)(=O)c2ccc(F)cc2)no1	1047032	ZTMOLDNCRZVIGE-UHFFFAOYSA-N	429.271	3.137	0	30	IGAC	
O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncc(Br)cn2)CC1	1042069	LVZNKUWSSPOTHD-UHFFFAOYSA-N	446.227	3.492	0	30	IGAC	
CC(=O)N1C(=O)[C@@H](C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ccc2[C@H]1C	613814333	SGQYNCNWSOXOOK-MWTRTKDXSA-N	448.571	3.353	0	30	IGAC	
COC(=O)C[C@@]1(C(=O)OC)Oc2ccc(Cl)cc2C(=O)N1c1ccc(F)cc1F	1048775	WKKQRAWZNURDTK-IBGZPJMESA-N	425.771	3.090	0	30	IGAC	
CN(C)CCOCCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1	38611064	OKLQMPFASOHRNX-UHFFFAOYSA-N	435.977	3.306	0	30	IGAC	
CC1=C2[C@@H](CC[C@]13O[C@@H]1C[C@H](C)CN[C@H]1[C@H]3C)[C@@H]1CC(=O)[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1[C@H]2O	135837754	NURPXYQPDMVKOY-RUKZUWONSA-N	443.628	3.232	0	30	IGAC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)[C@@H]1/N=N/c1ccccc1C(=O)O	111901757	SLMKILOWESPMTO-FZFLATATSA-N	436.833	3.160	0	30	IGAC	
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)c2ccccc2)cs1	8626526	MRQQKTCHAKUQSW-UHFFFAOYSA-N	437.520	3.153	0	30	IGAC	
CCCCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)cc1	12368217	BRMKFAYWVMIHQZ-OAQYLSRUSA-N	430.526	3.409	0	30	IGAC	
O=S(=O)(c1cc(Cl)sc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19834879	LXDUQEBHZKIMHQ-UHFFFAOYSA-N	435.354	3.290	0	30	IGAC	
O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccccc1C(=O)NCCN1CCNC1=O	8636562	LBPHFKHKDXWCJD-UHFFFAOYSA-N	435.406	3.104	0	30	IGAC	
CC(=O)N(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	1027245	BVNXQENDVBVJEI-UHFFFAOYSA-N	440.399	3.101	0	30	IGAC	
CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([Sn](C)(C)C)c1	196069942	HHNYNAVVSDTMQD-HZAYLZKLSA-N	427.133	3.015	0	30	IGAC	in-vitro
CCOC(=O)C=C(NC(=O)NC(C)(C)C)NN(C)c1ncc(C(F)(F)F)cc1Cl	2265276190	MFCVJOKWJQGLAK-UHFFFAOYSA-N	437.850	3.197	0	30	IGAC	
CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1	19795969	GFBKORZTTCHDGY-UHFFFAOYSA-N	443.638	3.471	0	30	IGAC	biogenic
O=C(C[C@H]1C(=O)NCCN1C(=O)c1ccc(F)cc1F)Nc1cc(Cl)ccc1Cl	1033854	DTLCHNOQFKBCTH-INIZCTEOSA-N	442.249	3.241	0	30	IGAC	
O=C(C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1	1033333	QDXOYHGNVOZOOK-INIZCTEOSA-N	438.381	3.206	0	30	IGAC	
CC(C)(C)OC(=O)N1CCc2c(c(C(=O)O)nn2[C@@H]2CCN(Cc3ccccc3)C2)C1	953091295	RPPYWAHWKDPQKQ-QGZVFWFLSA-N	426.517	3.322	0	30	IGAC	
CCCOC(=O)c1ccccc1OC(=O)CNC(=O)[C@H](C)SC(=O)c1cccs1	33886388	XTYJVBOYAXETOD-ZDUSSCGKSA-N	435.523	3.299	0	30	IGAC	
CCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3977795	BMCQMVFGOVHVNG-SGEQRIHESA-N	432.557	3.133	0	30	IGAC	biogenic
C[C@@H](O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@]12OC[C@](C)(CO1)CO2	2265347447	BMIDOYRXNADNKK-DPNVXCLUSA-N	425.481	3.012	0	30	IGAC	
CCOC(=O)c1c([S@@](C)=O)n(C2CC2)c2c(OC)c(Br)ccc2c1=O	35090237	WKABPOOLYPPVHI-VWLOTQADSA-N	428.304	3.022	0	30	IGAC	
COc1ccc(S(=O)(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)cc1OC	20421659	TWXQENORLVNNTI-UHFFFAOYSA-N	446.356	3.307	0	30	IGAC	
O=C1NCN(c2ccccc2)C12CCN(CCCC1(c3ccc(F)cc3)OCCO1)CC2	22058912	SFQUTTGZLHJZLP-UHFFFAOYSA-N	439.531	3.234	0	30	IGAC	in-vitro
CC(=O)[C@H](/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc(S(=O)(=O)O)cc1	111894866	WFQXPEDWIWMDBN-CVTQAYBASA-N	440.821	3.175	0	30	IGAC	
COc1cc(-c2nc3ccccc3c(=O)n2CC(=O)N2CCCCC2)cc(OC)c1OC	33885421	RBRISVUYLGHFER-UHFFFAOYSA-N	437.496	3.102	0	30	IGAC	
CCOC(=O)/C=C1\CN([C@H](C(=O)OC)c2ccccc2Cl)CC[C@@H]1SC(C)=O	34560667	ANXXRJDFMOQMLB-OYJBRMIKSA-N	425.934	3.398	0	30	IGAC	in-vitro
CCOC(=O)/C=C1\CN([C@@H](C(=O)OC)c2ccccc2Cl)CC[C@@H]1SC(C)=O	146397723	ANXXRJDFMOQMLB-ZCMXQVGASA-N	425.934	3.398	0	30	IGAC	
COc1cc([C@H](CC(=O)O)CC(=O)N2CCC(n3cccc3)CC2)cc(OC)c1OC	1028724	QADWHSINDZDEKB-KRWDZBQOSA-N	430.501	3.326	0	30	IGAC	
CC(C)(C)OC(=O)N1CCN(C(C)(C)C)C[C@H]1C(=O)N1CCN(Cc2ccccc2)CC1	143247749	XJEBDJROBJIUKL-NRFANRHFSA-N	444.620	3.051	0	30	IGAC	
O=C(Nc1ccccc1N1CCOCC1)C1CCN(c2nccc(C(F)(F)F)n2)CC1	1033526	AGEOFSOAPCOWTO-UHFFFAOYSA-N	435.450	3.187	0	30	IGAC	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1	784652266	UJOJYYFGKWWNHT-OALUTQOASA-N	433.549	3.311	0	30	IGAC	
CC(C)(C)OC(=O)N1CCc2nn([C@@H]3CCN(Cc4ccccc4)C3)c(C(=O)O)c2C1	953091250	BNNMYDKAUYHBHR-QGZVFWFLSA-N	426.517	3.322	0	30	IGAC	
CCOC(=O)c1c([S@](C)=O)n(C2CC2)c2c(OC)c(Br)ccc2c1=O	35090235	WKABPOOLYPPVHI-RUZDIDTESA-N	428.304	3.022	0	30	IGAC	
O=C(O)CCOCCOCCNC(=O)c1ccc(NC(=O)O[C@@H]2CC/C=C/CCC2)cc1	2265352307	BHVPJFDJIHLNJT-IUINOXSKSA-N	448.516	3.362	0	30	IGAC	
O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2	22925061	QMPKOGJYDLSOBL-UHFFFAOYSA-N	443.547	3.439	0	30	IGAC	
O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)NCc2ccccn2)cc1Cl	1048474	OYRPVDQTQDNXAY-UHFFFAOYSA-N	433.917	3.037	0	30	IGAC	
Cc1noc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)c(=O)n([C@@H](C)C(C)(C)O)c2)n1	118483098	RNUIIXLHJAYLPP-OLZOCXBDSA-N	428.464	3.169	0	30	IGAC	
CO[C@@H](C)c1c(NC(=O)Nc2cc(Cl)cnc2OCCN)cnc2cc(Cl)nn12	2114851031	JCRKJEJDQKQCIC-VIFPVBQESA-N	440.291	3.120	0	30	IGAC	
C[C@@H](O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	40164355	UBCPEZWGUOSYHO-JONPKXQASA-N	438.649	3.106	0	30	IGAC	endogenous,in-man
Cc1ccc(S(=O)(=O)NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)cc1	4481426	BFJUHGUYALMWLO-UHFFFAOYSA-N	443.356	3.307	0	30	IGAC	
Cc1oc(S(=O)(=O)N2CCOCC2)cc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1	1030186	LAYNSSWAAZCVSD-UHFFFAOYSA-N	443.403	3.345	0	30	IGAC	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1	1029239	UVRPBKDDIWDOFL-UHFFFAOYSA-N	427.906	3.009	0	30	IGAC	
CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@H](O)[C@H](N)CSc1ccccc1	44135666	FWGHKOLIXLOLBU-UXJHKWJQSA-N	433.662	3.262	0	30	IGAC	in-vitro
CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2-c2ccc3c(c2)OCCO3)cc1	15923302	HHNNXLHDOARSIQ-UHFFFAOYSA-N	426.498	3.186	0	30	IGAC	
Cc1ccc(S(=O)(=O)NC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1	8616721	HAOVUQYISRWMLQ-UHFFFAOYSA-N	436.843	3.162	0	30	IGAC	
O=S(=O)(/N=[S@@]1/CCC2(C1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	8648409	KFIZVYZJZZBMDZ-SANMLTNESA-N	437.383	3.362	0	30	IGAC	
Cc1nn(C)c2c1[C@@H](C(=O)NCc1ccco1)N(CC1CCCCC1)C(=O)[C@H]1CCCN21	725712447	YBFGCFWIGCBWFD-CTNGQTDRSA-N	439.560	3.070	0	30	IGAC	
O=C(O)[C@@H]1CC(=O)N(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)C1	328594344	DXEHRXBKVBXBLI-MRXNPFEDSA-N	434.492	3.333	0	30	IGAC	
COC(=O)[C@@H](C=NOCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl	254419988	PJWKNGPDPAAESU-MRXNPFEDSA-N	440.239	3.376	0	30	IGAC	
COC(=O)c1ccc(Cl)cc1/N=N/[C@@H](C(C)=O)C(=O)Nc1ccc2[nH]c(O)nc2c1	111868203	DASUKABWGNNUEB-UPCARPLXSA-N	429.820	3.389	0	30	IGAC	
O=S(=O)(/N=[S@]1\CCC2(C1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	12367181	KFIZVYZJZZBMDZ-AREMUKBSSA-N	437.383	3.362	0	30	IGAC	
COC(=O)c1cc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2cccn2C)oc1C	1028393	CDXLJUGWIDVKHJ-UHFFFAOYSA-N	432.498	3.113	0	30	IGAC	
O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)N1CCN(c2ccc(F)cc2)CC1	1565524166	DDQZYSRIWOJPLV-UHFFFAOYSA-N	437.515	3.070	0	30	IGAC	
C[C@]12C[C@H](N3CCOCC3)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](N1CCCC1)[C@@H]2O	118916672	YKHDYPFPUAWBIW-LAIIJSNCSA-N	446.676	3.136	0	30	IGAC	
COc1ccc(CS(=O)(=O)C(Cl)=C(Cl)C(=O)Nc2ccc(OC)nc2)cc1	2265276239	ZXUIHBQNPSDKNZ-UHFFFAOYSA-N	431.297	3.299	0	30	IGAC	
CC(C)(C)OC(=O)N1CCc2nn([C@H]3CCN(Cc4ccccc4)C3)c(C(=O)O)c2C1	953091249	BNNMYDKAUYHBHR-KRWDZBQOSA-N	426.517	3.322	0	30	IGAC	
Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)no1	1027643	ZHYRAVOAFOVQBK-UHFFFAOYSA-N	427.891	3.238	0	30	IGAC	
O=C(O[C@@H]1CO[C@H](OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1	34480513	IAVXGOHFSIPDOM-VUMQFKOGSA-N	448.471	3.372	0	30	IGAC	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(F)cc3)C2=O)cc1	1026667	ALUSFZSZSWFGCK-QGZVFWFLSA-N	430.457	3.006	0	30	IGAC	
CC(C)N1C(=O)N(CC2CCOCC2)C(=O)[C@@]12C[C@@H]1CC[C@H](C2)N1C(=O)OC(C)(C)C	2265341875	LTYDUXOXQFJCRS-FEJSZKPUSA-N	435.565	3.386	0	30	IGAC	
O=C(CON=CCC(=O)c1ccc(F)cc1)Nc1ccc(I)cn1	254345761	KSXGBGYQJBIUMC-UHFFFAOYSA-N	441.200	3.039	0	30	IGAC	
CN(C)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1	1857792979	QAOWCAZEVIIQTF-UHFFFAOYSA-N	435.450	3.491	0	30	IGAC	
CCOC(=O)/C=C1\CN([C@H](C(=O)OC)c2ccccc2Cl)CC[C@H]1SC(C)=O	34560668	ANXXRJDFMOQMLB-GKERGOQESA-N	425.934	3.398	0	30	IGAC	in-vitro
CSC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1CN1CCN(c2ccccc2)CC1	1386690	MZXZQTZQRSCZMZ-UHFFFAOYSA-N	436.537	3.097	0	30	IGAC	
CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)cc1	8636714	DUPLDEZUFPLKPT-UHFFFAOYSA-N	436.536	3.340	0	30	IGAC	
O=C(O)CC1(C(=O)N2CCN([C@@H]3c4ccccc4NC(=O)c4ccccc43)CC2)CCC1	1565503709	NURSOAQPDLKGIO-QFIPXVFZSA-N	433.508	3.131	0	30	IGAC	
Cn1c(Oc2ccccc2Br)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	1035583	HDTVBLGFYPVNPM-UHFFFAOYSA-N	441.285	3.037	0	30	IGAC	
CC(C)(C)OC(=O)N1CCc2c(C(=O)O)nn([C@@H]3CCN(Cc4ccccc4)C3)c2C1	953091544	FGWNNMHEDLZPCG-QGZVFWFLSA-N	426.517	3.322	0	30	IGAC	
CCCCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)cc1	12368216	BRMKFAYWVMIHQZ-NRFANRHFSA-N	430.526	3.409	0	30	IGAC	
O=C(C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1	1033332	QDXOYHGNVOZOOK-MRXNPFEDSA-N	438.381	3.206	0	30	IGAC	
Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cc(Cl)sc1Cl	8626540	RLGHNRZURYQWHQ-UHFFFAOYSA-N	429.372	3.414	0	30	IGAC	
Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)cc2)no1	1027654	ASIBMSFNEHTHPT-UHFFFAOYSA-N	445.881	3.377	0	30	IGAC	
CC(C)(C)c1ccccc1NC(=O)N1CCNC(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1	1033347	XCFNQDHLCHKFQW-IBGZPJMESA-N	426.492	3.484	0	30	IGAC	
CS(=O)(=O)c1ccc(C=C(C#N)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1	6198926	SFBVWXRCKQGIRK-UHFFFAOYSA-N	431.413	3.327	0	30	IGAC	
CN1CC(=O)NC(=O)N1c1cc(Cl)c(Oc2ccc(S(C)(=O)=O)cc2)c(Cl)c1	538388	AQAZEGOUFUGKBP-UHFFFAOYSA-N	444.296	3.092	0	30	IGAC	in-man
CC(C)(C)OC(=O)NC1CCN(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)CC1	199912521	VMFRZCWPITYJCR-LJQANCHMSA-N	431.533	3.303	0	30	IGAC	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C[C@H](CC(=O)O)c3ccccc3)cc2)no1	6102580	IWGQTYOENVVRAI-MRXNPFEDSA-N	443.481	3.371	0	30	IGAC	
NC(=O)C1CCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)CC1	13465290	XQOXNBCTJUIGSU-UHFFFAOYSA-N	434.323	3.360	0	30	IGAC	
CCOC(=O)CC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C	4204025	BVSQWZNXUCGKIW-KRWDZBQOSA-N	436.505	3.109	0	30	IGAC	
COC(=O)[C@@H](CSCC(=O)c1cccc(Br)c1)NC(=O)OC(C)(C)C	83317375	IMAGOBBBBPTLLO-CYBMUJFWSA-N	432.336	3.431	0	30	IGAC	
O=C(N[C@H](Cc1cc(=O)[nH]c2ccc(Br)cc12)C(=O)O)c1ccc(Cl)cc1	143019684	MCMNROFQDVUNDR-MRXNPFEDSA-N	449.688	3.370	0	30	IGAC	
O=C(CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21)N1CCN(c2ccccc2)CC1	1775974331	XKKAVOIQOAHDAQ-CFFRGQMRSA-N	434.628	3.230	0	30	IGAC	
CC(C)(C)c1ccccc1NC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc1ccc(F)cc1	1033346	XCFNQDHLCHKFQW-LJQANCHMSA-N	426.492	3.484	0	30	IGAC	
COc1ccc(Cc2nn3c(C(=O)c4cccs4)nn(-c4ccccc4)c3nc2=O)cc1	1035576	ALBCFCSSSHQSTG-UHFFFAOYSA-N	443.488	3.167	0	30	IGAC	
Cn1c(CSc2ccnc3cc(Cl)ccc23)nnc1SCC(=O)N1CCOCC1	8628183	NSWCWGJNCYKAHR-UHFFFAOYSA-N	449.989	3.260	0	30	IGAC	
N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cscn1	104822309	GLBWAFPCSDAOAI-BVSLBCMMSA-N	425.554	3.302	0	30	IGAC	
O=C(Nc1ccccc1N1CCOCC1)NC1CCN(C(=O)OCc2ccccc2)CC1	8636563	QFDUVFRRFXMBIF-UHFFFAOYSA-N	438.528	3.446	0	30	IGAC	
O=C(CON=Cc1c(-c2ccc(Br)cc2)nc2sccn12)N1CCOCC1	254493990	UDXIQCUVQLKKNC-UHFFFAOYSA-N	449.330	3.035	0	30	IGAC	
C[S@@](=O)(=NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1)c1ccccc1	12367093	MUSVFKOEOLSXFB-VWLOTQADSA-N	441.577	3.427	0	30	IGAC	
COc1cccc(OC)c1NC(=O)NC(=O)c1c(OC)ccc(Br)c1OC	1031269	QIUHEIXSWQNFSG-UHFFFAOYSA-N	439.262	3.445	0	30	IGAC	
O=S(=O)(O)c1ccc(CN(Cc2ccc(S(=O)(=O)O)cc2)c2ccccc2)cc1	38647752	LFAQPTTZBFNESY-UHFFFAOYSA-N	433.507	3.387	0	30	IGAC	
Cn1nc(C(F)(F)F)c(C2OCCCO2)c1SCCN1C(=O)c2ccccc2C1=O	1615773705	MZVDNWFJTIWQIJ-UHFFFAOYSA-N	441.431	3.263	0	30	IGAC	
O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1	100036569	QEMCDXCXSVPAAB-UHFFFAOYSA-N	427.457	3.017	0	30	IGAC	in-vivo
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2ccsc2C(=O)OC)o1	1039476	GAWXYRVWARXKLZ-UHFFFAOYSA-N	431.466	3.376	0	30	IGAC	
CC(C)[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N21	26950116	JGYXFAVLGHCXQK-BBTUJRGHSA-N	425.529	3.239	0	30	IGAC	
CCOC1=CC2=CC[C@H]3[C@H]4CC[C@@](O)(C(=O)COC(C)=O)[C@@]4(C)C[C@H](O)[C@H]3[C@@]2(C)CC1	96030658	LTZPBSFTQWYRFP-WBJZGETLSA-N	432.557	3.314	0	30	IGAC	in-vitro
CC(C)(C)OC(=O)N1CCCN(C(=O)C2=CN3C=C(C(F)(F)F)C=C(Cl)[C@@H]3N2)CC1	1048489	PIHAVOGEHKQWSH-OAHLLOKOSA-N	448.873	3.111	0	30	IGAC	
COc1ccc(-c2nc3ccc(-c4nc5nc(N6CCN(C)CC6)ccc5[nH]4)[nH]c-3n2)cc1	111450039	KHSJTRHHYVRJBO-UHFFFAOYSA-N	440.511	3.275	0	30	IGAC	
CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCCN(Cc2ccc(F)cc2)CC1	8616581	LQPGEKZJZMPNNZ-UHFFFAOYSA-N	429.492	3.205	0	30	IGAC	
O=C(NCc1ccc(S(=O)(=O)N2C=CC(C(F)(F)F)=NCC2)s1)c1ccccc1	1028498	VZPKWMRJTARFDL-UHFFFAOYSA-N	443.472	3.199	0	30	IGAC	
O=C(N[C@@H](Cc1cc(=O)[nH]c2ccc(Br)cc12)C(=O)O)c1ccc(Cl)cc1	143019909	MCMNROFQDVUNDR-INIZCTEOSA-N	449.688	3.370	0	30	IGAC	
Cc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1N(CCCl)CCCl	95863767	HGIHLCKXLGMWHK-SFHVURJKSA-N	439.339	3.410	0	30	IGAC	
CC(C)(C)OC(=O)NCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21	1775953513	MYINNQUDTNNINF-UHFFFAOYSA-N	438.492	3.104	0	30	IGAC	
C[S@](=O)(=NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1)c1ccccc1	20442937	MUSVFKOEOLSXFB-RUZDIDTESA-N	441.577	3.427	0	30	IGAC	
CCOC(=O)c1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(F)cc3)C2=O)cc1	100255996	ALUSFZSZSWFGCK-KRWDZBQOSA-N	430.457	3.006	0	30	IGAC	
CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N	3872006	YBROOZNJUDHTGE-QINSGFPZSA-N	426.495	3.010	0	30	IGAC	in-man
O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2nc(-c3cccs3)ns2)CC1	12370103	XTRHPBPBFDHCKJ-UHFFFAOYSA-N	428.511	3.056	0	30	IGAC	
CC(=O)N1C(=O)[C@H](C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ccc2[C@H]1C	613814335	SGQYNCNWSOXOOK-WAIKUNEKSA-N	448.571	3.353	0	30	IGAC	
Cc1cc2ncc(-c3ccnc(SCCS(=O)(=O)c4ccccc4)n3)c(C)n2n1	1038373	WRDAACUWJOMMKZ-UHFFFAOYSA-N	425.539	3.369	0	30	IGAC	
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3cccs3)ns2)CC1	1035975	OVQQTLWBZFDKPX-UHFFFAOYSA-N	426.976	3.431	0	30	IGAC	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(B(O)OC(C)(C)C(C)(C)O)n1	2265356099	WDMVIAHAFPUCNL-UHFFFAOYSA-N	438.330	3.012	0	30	IGAC	
O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19924849	DZVDSOXZBXGXSB-UHFFFAOYSA-N	429.325	3.229	0	30	IGAC	
O=C(CN1CCOCC1)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1	20459068	GQOZGCZKIYLYND-UHFFFAOYSA-N	444.340	3.065	0	30	IGAC	
Ic1ncnc(I)c1NCc1ccccc1	34609522	VXNICLYOMVRJBV-UHFFFAOYSA-N	437.022	3.298	0	30	IGAC	
COc1cc(CN2CCCN(Cc3cc(OC)c(OC)c(OC)c3)C2)cc(OC)c1OC	19329897	SVJCJOQWKQLLJQ-UHFFFAOYSA-N	446.544	3.404	0	30	IGAC	
Cc1nn(C)c2c1[C@H](C(=O)NCc1ccco1)N(CC1CCCCC1)C(=O)[C@H]1CCCN21	725712450	YBFGCFWIGCBWFD-TZIWHRDSSA-N	439.560	3.070	0	30	IGAC	
C[C@]12C[C@H](N3CCOCC3)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](N1CCCC1)[C@@H]2O	118916673	YKHDYPFPUAWBIW-KJGDDJSISA-N	446.676	3.136	0	30	IGAC	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(F)ccc2-3)CC1	1857793010	YTGUQQATZKRUEI-UHFFFAOYSA-N	446.500	3.279	0	30	IGAC	
CC(=O)N1C(=O)[C@H](C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ccc2[C@@H]1C	613814334	SGQYNCNWSOXOOK-QMHKHESXSA-N	448.571	3.353	0	30	IGAC	
COC(=O)C1=C(Nc2ccc(OS(=O)(=O)c3ccc(F)cc3F)cc2)CSC1	8637284	OTQNERRMIUJBFF-UHFFFAOYSA-N	427.450	3.318	0	30	IGAC	
CC(C)(C)OC(=O)n1cc(B(O)OC(C)(C)C(C)(C)O)c2ccc(Br)cc21	200336114	YVUHPIMFSUPAMS-UHFFFAOYSA-N	440.143	3.441	0	30	IGAC	
O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2nccc(C(F)(F)F)n2)CC1	8616767	APKLYDQORZCDKB-UHFFFAOYSA-N	447.505	3.493	0	30	IGAC	
CSc1nnc(-c2ccc(S(=O)(=O)N=[S@@](C)(=O)c3ccccc3)s2)n1C	12367041	SQIGSKNICZHBDH-VWLOTQADSA-N	428.586	3.111	0	30	IGAC	
CCOC(=O)[C@@](Nc1cccc(F)c1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F	3103629	URKLQXBCLHJGLL-QGZVFWFLSA-N	434.411	3.346	0	30	IGAC	
CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/CCN1CCNCC1)c1ccccc1S2	33956323	NIOGWJDNUIUWFG-CNHKJKLMSA-N	429.611	3.129	0	30	IGAC	
COc1ccc(C(=O)NCCCCN2CCN(c3ncccc3C(F)(F)F)CC2)cc1	12369366	LMSLIEMGUFGBLI-UHFFFAOYSA-N	436.478	3.441	0	30	IGAC	
O=C(Nc1ccc(N2CCOCC2)nc1N1CCOCC1)c1cccc(C(F)(F)F)c1	20223937	MATULFSLMXEROA-UHFFFAOYSA-N	436.434	3.026	0	30	IGAC	
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)[C@@H](O)CO3)C1	199984924	MQEQBFMESJKUBQ-NOZRDPDXSA-N	442.559	3.448	0	30	IGAC	
CCOC(=O)[C@](Nc1cccc(F)c1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F	3103630	URKLQXBCLHJGLL-KRWDZBQOSA-N	434.411	3.346	0	30	IGAC	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1C(F)(F)F	1043342	OLXHGNFFDVITJC-INIZCTEOSA-N	426.416	3.249	0	30	IGAC	
Cc1nn(C)c2c1[C@H](C(=O)NCc1ccco1)N(CC1CCCCC1)C(=O)[C@@H]1CCCN21	725712449	YBFGCFWIGCBWFD-PZJWPPBQSA-N	439.560	3.070	0	30	IGAC