smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1NC(=O)C(=NNC(=O)c2cccc(I)c2)C(=O)N1	4724647	YQGMCKBLMAAWMW-UHFFFAOYSA-N	386.105	-0.257	50	40	GBGB	
COc1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)c(OC)c1	409252280	CYXDYFCFBFEFDE-DEDYPNTBSA-N	378.429	-0.008	50	40	GBGB	
CCn1nc(C(=O)NNC(=O)[C@@H](C)N2CCN(C)CC2)c2ccccc2c1=O	69487372	VLHXPSFIMIWXQB-CYBMUJFWSA-N	386.456	-0.187	50	40	GBGB	
CCCS(=O)(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	3249717	KTBVMFWBWZJVRH-UHFFFAOYSA-N	391.471	-0.318	50	40	GBGB	
Cc1ccc2c(c1)/C(=N\NC(=O)Cn1cnc3c1c(=O)[nH]c(=O)n3C)C(=O)N2	8926019	SZGYHXLWPNIDSJ-UHFFFAOYSA-N	381.352	-0.796	50	40	GBGB	
CCCn1c(SCC(=O)NNC(=O)C(C)C)nc2c1c(=O)n(C)c(=O)n2C	6162557	DGIALQTUFKPMPF-UHFFFAOYSA-N	396.473	-0.261	50	40	GBGB	
COc1ccc(C(=O)NCC(=O)NNc2ncnc(N)c2[N+](=O)[O-])c(OC)c1	9391671	XYZPHZFRWGAHCY-UHFFFAOYSA-N	391.344	-0.143	50	40	GBGB	
O=C(NNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NC1CC1	39981919	LBWCZQVNBAGTAX-ZDUSSCGKSA-N	398.416	-0.595	50	40	GBGB	
CC1=C(C#N)C(=O)N(C[C@@H](C)O)C(=O)/C1=N\Nc1ccc(S(N)(=O)=O)cc1	8497071	MAEJDAOJSTZULP-ROLFYYNNSA-N	391.409	-0.308	50	40	GBGB	
COCCNC(=O)C(=O)N/N=C/c1cccc(OCC(=O)N2CCCC2)c1	8104813	KPGANXBTUPTPKG-UDWIEESQSA-N	376.413	-0.100	50	40	GBGB	
O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cc(Br)ccc1O	1747335	RJHMZRIPLGWMNO-SYZQJQIISA-N	383.162	-0.512	50	40	GBGB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1B(O)O	520795404	YFCVHTAAECCKPM-UHFFFAOYSA-N	384.263	-0.084	50	40	GBGB	
CN(Cc1nc(N)cc(SCC(=O)NN)n1)S(=O)(=O)c1ccccc1	223463940	RYTWMHNJNDVXDA-UHFFFAOYSA-N	382.471	-0.039	50	40	GBGB	
COCc1c(C(=O)N/N=C/c2cccc(OC)c2O)nnn1-c1nonc1N	1879829	DETHYUFHUIVXJL-UBKPWBPPSA-N	388.344	-0.143	50	40	GBGB	
C/C(N)=C(\C#N)C(=O)COC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1	96447696	GCMIYYLZMNABFT-NTMALXAHSA-N	397.369	-0.676	50	40	GBGB	
C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@H]2O)C(=O)O[C@@]1(C)C(Cl)Cl	101132217	RBCHRRIVFAIGFI-AHRVNVDUSA-N	383.228	-0.509	50	40	GBGB	
CCn1nc(C(=O)NNC(=O)[C@H](C)N2CCN(C)CC2)c2ccccc2c1=O	69487376	VLHXPSFIMIWXQB-ZDUSSCGKSA-N	386.456	-0.187	50	40	GBGB	
O=C(NNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1	12984759	RQTGVKDRNKPJIP-SSDOTTSWSA-N	397.818	-0.008	50	40	GBGB	
O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)N/N=C/c1ccc(O)cc1O	408729852	DQPUEJHPINDRQM-FZSIALSZSA-N	388.369	0.013	50	40	GBGB	
O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O	59488441	BZAOLUAKNOZBLU-WOJGMQOQSA-N	379.373	-0.411	50	40	GBGB	
CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1Br	230402245	STALWSUONRYIFS-IELRGYKMSA-N	391.174	-0.308	50	40	GBGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccccn2)c2ccccc21	17146880	YVHFEGIDODRDTJ-QJOMJCCJSA-N	395.375	-0.149	50	40	GBGB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NNC(=O)[C@@H]1COc2ccccc2O1	102228816	FZQMHSOYVHHMMS-JMSVASOKSA-N	385.376	-0.075	50	40	GBGB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NNC(=O)[C@@H]1COc2ccccc2O1	97574872	FZQMHSOYVHHMMS-ZOWXZIJZSA-N	385.376	-0.075	50	40	GBGB	
O=C(CN1CCOCC1)NN[C@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O	35682667	UKPMSPVENUCGKV-HNNXBMFYSA-N	391.472	-0.018	50	40	GBGB	
CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1	101121118	MWVJEZIUBJUEOU-CPNJWEJPSA-N	377.382	-0.697	50	40	GBGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)c2ccccn2)c2ccccc21	100282916	YVHFEGIDODRDTJ-HAVVHWLPSA-N	395.375	-0.149	50	40	GBGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccccc1	145582093	GCWFERKTMWEJSS-MGBSGCIJSA-N	397.387	-0.202	50	40	GBGB	
CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](Br)[C@@H]1OC(C)=O	150025361	GIERFVXRTOJITJ-IXLVHKGHSA-N	391.174	-0.308	50	40	GBGB	
C[C@@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@H]2O)C(=O)O[C@@]1(C)C(Cl)Cl	101132220	RBCHRRIVFAIGFI-UXZYROALSA-N	383.228	-0.509	50	40	GBGB	
COc1cccc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c1O	10038257	DUPXPTLCOGASGC-FBCYGCLPSA-N	386.368	-0.702	50	40	GBGB	
O=C(O)CN1C(=O)[C@H]2[C@H]3O[C@@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O	101052625	DNBPLJKKWZXCQT-CVBHLRHXSA-N	382.992	-0.020	50	40	GBGB	
Cc1cccc(/C=N/NC(=O)[C@H](O)[C@@H](O)C(=O)N/N=C/c2cccc(C)n2)n1	59497726	AHYIBSAJCRDQCH-GQZHMUEESA-N	384.396	-0.584	50	40	GBGB	
Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)C1=NN(C)C(=O)CC1	12702864	PQIFVDLDTAFAGF-UHFFFAOYSA-N	380.430	-0.343	50	40	GBGB	
Cn1c(=O)c2ncn(CC(=O)NN=Cc3ccc4c(c3)OCO4)c2n(C)c1=O	16363798	QFWZJLJJPDLFHY-UHFFFAOYSA-N	384.352	-0.687	50	40	GBGB	
CC(=O)N[C@@H]1[C@H](N=C=S)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	108354728	PNMDNJALVHCMOX-GZBLMMOJSA-N	388.398	-0.255	50	40	GBGB	
CC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1Br	230402234	STALWSUONRYIFS-ZDDJMSTPSA-N	391.174	-0.308	50	40	GBGB	
Nc1nonc1C(=O)N/N=C/c1ccc(/C=N/NC(=O)c2nonc2N)cc1	2181629	HCHPKTZSOMPQPJ-QJZPKIEXSA-N	384.316	-0.855	50	40	GBGB	
N#CC(C#N)=C(N)[C@@]1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)C12C(=O)NC(=O)NC2=O	85409166	IOSVNHSAHKWGOI-MEDUHNTESA-N	391.303	-0.186	50	40	GBGB	
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](Br)[C@@H]1OC(C)=O	39382204	GIERFVXRTOJITJ-SASUGWTJSA-N	391.174	-0.308	50	40	GBGB	
O=C(N/N=C1\C(=O)Nc2ccccc21)C(=O)N/N=C1\C(=O)Nc2ccccc21	18066578	ICVGCUXZMILNGT-UHFFFAOYSA-N	376.332	-0.068	50	40	GBGB	
COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCCC2)cc1	8104803	FVEZRKSMOHVEIK-UDWIEESQSA-N	376.413	-0.100	50	40	GBGB	
C1CN2CCO[Si](CC[Si]34OCCN(CCO3)CCO4)(O1)OCC2	195752868	BSGBZVHQYQBTOX-UHFFFAOYSA-N	376.558	-0.378	50	40	GBGB	
COc1ccc(OC)c(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)c1	409255392	JZOQJLCTIXFTAZ-DEDYPNTBSA-N	378.429	-0.008	50	40	GBGB	
COc1cc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1O	1748558	GIERCVOPQSIKNI-LNKIKWGQSA-N	396.341	-0.677	50	40	GBGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)c2ccncc2)c2ccccc21	100282914	LQGWGMFATUCMBE-HAVVHWLPSA-N	395.375	-0.149	50	40	GBGB	
COCc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cccc(OC)c1O	8873261	IJHFLSNQIXGMTA-UBKPWBPPSA-N	388.344	-0.143	50	40	GBGB	
O=C1CCc2cc(OC[C@H](O)CNC(=O)c3ccc(B(O)O)cc3)ccc2N1	584962042	GWWITJDGPNUWCT-OAHLLOKOSA-N	384.197	-0.579	50	40	GBGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)c2cccnc2)c2ccccc21	100282901	DWNDCOQNLAVJND-HAVVHWLPSA-N	395.375	-0.149	50	40	GBGB	
COc1ccc(C(=O)NCC(=O)NNc2ncnc(N)c2[N+](=O)[O-])cc1OC	9391672	MFTNUPQLVZJJRB-UHFFFAOYSA-N	391.344	-0.143	50	40	GBGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NNC(=O)c1ccccc1	408654259	GCWFERKTMWEJSS-WRFANHODSA-N	397.387	-0.202	50	40	GBGB	
CC1(C)OC(=O)C2=C1NC(N)=C(C#N)[C@]21C(=O)N(CC(N)=O)c2ccccc21	72403128	PWXKDYCJRXAHDY-IBGZPJMESA-N	379.376	-0.357	50	40	GBGB	
CC(C)NC(=O)c1cnn2c1C[C@@H](CNC(=O)c1ccc(B(O)O)cc1)CC2	584987883	WUULJFJCXTVQGL-ZDUSSCGKSA-N	384.245	-0.307	50	40	GBGB	
N#CC(C#N)=C(N)[C@@]1(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)C12C(=O)NC(=O)NC2=O	85409163	IOSVNHSAHKWGOI-BDJLRTHQSA-N	391.303	-0.186	50	40	GBGB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NNC(=O)c1n[nH]c2c1CCCC2	106523708	AGMAXWOYBWVQBN-NBLIUIFLSA-N	383.408	-0.143	50	40	GBGB	
O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)N/N=C/c1ccc(O)c(O)c1	408729072	AKPGJLXFCHDRGD-FZSIALSZSA-N	388.369	0.013	50	40	GBGB	
CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N\Nc1ccc(S(N)(=O)=O)cc1	13118428	MWVJEZIUBJUEOU-UYRXBGFRSA-N	377.382	-0.697	50	40	GBGB	
COC(=O)c1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc1	20494738	RZASQQSEZMHEHQ-DEDYPNTBSA-N	376.413	-0.238	50	40	GBGB	
COC(=O)/C(=N/NC(N)=O)[C@H](C(=O)OC)C(=O)C(=O)Nc1ccc(Cl)cc1	5810015	KUAQIOGYHHOVDZ-XHYWODOQSA-N	398.759	-0.166	50	40	GBGB	
O=C(NNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NC1CC1	39981917	LBWCZQVNBAGTAX-CYBMUJFWSA-N	398.416	-0.595	50	40	GBGB	
CC(=O)N[C@@H]1[C@@H](N=C=S)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4565889	PNMDNJALVHCMOX-RMEBNNNOSA-N	388.398	-0.255	50	40	GBGB	
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1Br	95949871	STALWSUONRYIFS-HJQYOEGKSA-N	391.174	-0.308	50	40	GBGB	
CN(C)c1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	1105479	SADNEEVLTZMRSW-AWQFTUOYSA-N	383.412	-0.350	50	40	GBGB	
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1ccccc1	19928371	SOFVKJALGWITRE-VXLYETTFSA-N	397.399	-0.171	50	40	GBGB	
CC(=O)N[C@H]1[C@H](N=C=S)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	28358299	PNMDNJALVHCMOX-NJVJYBDUSA-N	388.398	-0.255	50	40	GBGB	
Nc1nonc1/N=N/N(CC(=O)N/N=C\c1ccc(O)cc1)c1nonc1N	30731399	UTHOXUMXOGUHFL-LTQAUZBKSA-N	387.320	-0.022	50	40	GBGB	
Cn1c(=O)c2ncn(CC(=O)N/N=C\c3ccc4c(c3)OCO4)c2n(C)c1=O	34897477	QFWZJLJJPDLFHY-SWNXQHNESA-N	384.352	-0.687	50	40	GBGB	
Cc1ccc2c(c1)/C(=N\NC(=O)Cn1cnc3c1c(=O)[nH]c(=O)n3C)C(=O)N2C	8925998	KVJPWXGLEQKDKA-LPYMAVHISA-N	395.379	-0.771	50	40	GBGB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NNC(=O)c2cccn2C)cc1	21632851	HVBGAFZKIASOBD-UHFFFAOYSA-N	386.455	-0.101	50	40	GBGB	
C[C@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=S)NCCCN1CCOCC1	17081711	HHKACHOIEVFYTO-GFCCVEGCSA-N	399.477	-0.355	50	40	GBGB	
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2cccc(F)c2)c2ccccc21	6231304	LZWGSRXTRWOARK-ULJHMMPZSA-N	397.366	-0.092	50	40	GBGB	
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1Br	230402239	STALWSUONRYIFS-KXGXSXBTSA-N	391.174	-0.308	50	40	GBGB	
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccccc2F)c2ccccc21	5770831	CLGPATWSTFRZRW-ULJHMMPZSA-N	397.366	-0.092	50	40	GBGB	
CCN1C(=O)/C(=N/NC(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)c2ccccc21	9019999	MQKYBSSMFPYYAE-LPYMAVHISA-N	395.379	-0.690	50	40	GBGB	
Nc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2Cl)cc1I	1591618	XHGDZEOKQCXKNX-LENIQADQSA-N	387.561	-0.712	50	40	GBGB	
O=C(NNc1c(Cl)cc(Cl)cc1Cl)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411604	HBQWIPARHVJXAJ-QCNRFFRDSA-N	389.619	-0.474	50	40	GBGB	
CN(CC(=O)NNC(=O)c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1	32801895	BJRUGUQOFXDXHW-GFCCVEGCSA-N	383.426	-0.662	50	40	GBGB	
C[C@H](O)[C@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1	78964365	YQWGMQJYZOGAOR-BPNCWPANSA-N	379.413	-0.115	50	40	GBGB	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@]12C(=O)N(CC(N)=O)c1ccccc12	4939456	LDOFNDAXFFIZEH-IBGZPJMESA-N	394.343	-0.664	50	40	GBGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC)ccc1OCC(=O)N1CCOCC1	6960755	YQTJGMSMTMGVND-RGVLZGJSSA-N	392.412	-0.481	50	40	GBGB	
C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc([N+](=O)[O-])c1	9076472	HGHHSROUYIPSSB-VXLYETTFSA-N	399.367	-0.118	50	40	GBGB	
CC(=O)N[C@@H]1[C@H](N=C=S)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	28358293	PNMDNJALVHCMOX-VQJWOFKYSA-N	388.398	-0.255	50	40	GBGB	
Cc1c(C(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)nnn1-c1nonc1N	9059350	IAGUXXHCQAUEBB-UHFFFAOYSA-N	398.299	-0.465	50	40	GBGB	
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccccc2)c2ccccc21	5768628	CXNKZHOBPDQZJE-QJOMJCCJSA-N	379.376	-0.231	50	40	GBGB	
O=C(CCn1[nH]c(=O)c(Cl)c(Cl)c1=O)NNC(=O)C[n+]1ccccc1	1622435	PYLGWINKUKBDRB-UHFFFAOYSA-O	387.203	-0.631	50	40	GBGB	
C/C(=N\NC(=O)c1c(C)nnn1-c1nonc1N)c1ccc(OCC(N)=O)cc1	25764017	NCZNZBPBESZMLA-UFWORHAWSA-N	399.371	-0.441	50	40	GBGB	
CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N\Nc1ccc(S(=O)(=O)O)cc1	9510618	QIDZARGZJGGRNC-AQTBWJFISA-N	378.366	-0.098	50	40	GBGB	
O=C1CCc2cc(OC[C@@H](O)CNC(=O)c3ccc(B(O)O)cc3)ccc2N1	584962040	GWWITJDGPNUWCT-HNNXBMFYSA-N	384.197	-0.579	50	40	GBGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2cccnc2)c2ccccc21	6228682	DWNDCOQNLAVJND-QJOMJCCJSA-N	395.375	-0.149	50	40	GBGB	
O=C(CCN1CCOCC1)NNC(=O)C1(S(=O)(=O)c2ccccc2)CC1	24631635	LIGYBFABBZEADD-UHFFFAOYSA-N	381.454	-0.137	50	40	GBGB	
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)NN=C1CCCC1	25760502	CMIWVZLGWJCASS-UHFFFAOYSA-N	375.393	-0.276	50	40	GBGB	
O=C(NNC(=O)c1ccncc1)OCCOC(=O)NNC(=O)c1ccncc1	100483133	NHXIMLDGKLFTRP-UHFFFAOYSA-N	388.340	-0.081	50	40	GBGB	
COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	8104807	SVYDVRZCAOMDBO-UDWIEESQSA-N	392.412	-0.863	50	40	GBGB	
O=C(CN1CCN(c2ncccn2)CC1)NNC(=O)[C@H]1COc2ccccc2O1	12740893	VOZXIAQDLSWZTR-MRXNPFEDSA-N	398.423	-0.414	50	40	GBGB	
O=C(CN1CCOCC1)N/N=C\[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408995808	NMDYAEKTYVVLAC-VQIMKDEXSA-N	389.437	-0.515	50	40	GBGB	
CN(C)c1nc(OCC(=O)NNS(=O)(=O)c2ccccc2)nc(N(C)C)n1	26580434	ORNNURQHAWJZNT-UHFFFAOYSA-N	395.445	-0.608	50	40	GBGB	
CC(=O)OC/C(=N/NC(N)=O)c1cccc(/C(COC(C)=O)=N\NC(N)=O)c1	13403661	AAYXKIZWIHZRLX-AXPXABNXSA-N	392.372	-0.442	50	40	GBGB	
O=C(C[C@H]1CCS(=O)(=O)C1)NNS(=O)(=O)c1cccc2nsnc12	19079644	HBIQCCSBKRKQJP-MRVPVSSYSA-N	390.468	-0.174	50	40	GBGB	
COC(=O)c1ccc(C)c(S(=O)(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)c1	12922121	LIBUBJUTNOKKMY-NSHDSACASA-N	390.439	-0.474	50	40	GBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)[C@H]2C[C@H]2C)cc1	12973180	CNSVXZMSAOUVFN-OCCSQVGLSA-N	396.469	-0.465	50	40	GBGB	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)n(C)c1=O	1475258	IYYFCZQKZDUQQE-CNHKJKLMSA-N	385.340	-0.508	50	40	GBGB	
NC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)/C=C/c2ccco2)c2ccccc21	100421989	MGURCKAJYAJGMO-GZEQZIJWSA-N	395.375	-0.239	50	40	GBGB	
Cc1cc([N+](=O)[O-])nn1CCC(=O)NNC(=O)CCn1ccc([N+](=O)[O-])n1	2114459	HXKFIBPAUKCJKQ-UHFFFAOYSA-N	380.321	-0.168	50	40	GBGB	
Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc(OCC(N)=O)cc1	2541990	IYFGXXUKBFEPCL-NGYBGAFCSA-N	385.344	-0.831	50	40	GBGB	
CNS(=O)(=O)c1cc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)n(C)c1	29688463	OKOVRDCSLDLBSC-UHFFFAOYSA-N	381.370	-0.084	50	40	GBGB	
O=C(C[C@H]1SC(=O)NC1=O)NNC(=O)Cn1c(=O)sc2ccccc21	32598100	RMJFAGKJAZXRCY-SECBINFHSA-N	380.407	-0.048	50	40	GBGB	
CC(=O)N[C@H]1[C@@H](N=C=S)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4565888	PNMDNJALVHCMOX-QRTUWBSPSA-N	388.398	-0.255	50	40	GBGB	
CC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](Br)[C@@H]1OC(C)=O	39382205	GIERFVXRTOJITJ-OHBODLIOSA-N	391.174	-0.308	50	40	GBGB	
NS(=O)(=O)c1ccc(S(=O)(=O)NNC(=O)c2n[nH]c3c2CCCC3)cc1	12506191	AWCKYKRTJCZCNW-UHFFFAOYSA-N	399.454	-0.441	50	40	GBGB	
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Br)[C@@H]1OC(C)=O	34650581	GIERFVXRTOJITJ-HJQYOEGKSA-N	391.174	-0.308	50	40	GBGB	
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2Cl)cc1I	5663909	XHGDZEOKQCXKNX-FJDLHZNMSA-N	387.561	-0.712	50	40	GBGB	
CCCn1c(SCC(=O)NNC(=O)CC)nc2c1c(=O)n(C)c(=O)n2C	6162558	KTYXGJDZPAFFGG-UHFFFAOYSA-N	382.446	-0.507	50	40	GBGB	
O=C(NNc1c(Cl)cc(Cl)cc1Cl)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411608	HBQWIPARHVJXAJ-CZULRBLNSA-N	389.619	-0.474	50	40	GBGB	
CC(C)NC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	6327593	PZWOZKJUGHPYEE-YBFXNURJSA-N	376.413	-0.101	50	40	GBGB	
O=C(CN1CCN(c2ncccn2)CC1)NNC(=O)[C@@H]1COc2ccccc2O1	12740891	VOZXIAQDLSWZTR-INIZCTEOSA-N	398.423	-0.414	50	40	GBGB	
O=C(C[C@H]1CCS(=O)(=O)C1)NNC(=O)Cn1cnc2ccccc2c1=O	4392960	NJQKUVVCIYLYJE-LLVKDONJSA-N	378.410	-0.631	50	40	GBGB	
CC(=O)N[C@H]1[C@@H](N=C=S)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	39945517	PNMDNJALVHCMOX-AICCOOGYSA-N	388.398	-0.255	50	40	GBGB	
N/C(CSS(=O)(=O)O)=N\CCCC/N=C(\N)CSS(=O)(=O)O	31723403	JNQIALWFFREBSE-UHFFFAOYSA-N	394.522	-0.447	50	40	GBGB	
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)CBr	96306562	RQAREGXUYNSYGJ-SCSAIBSYSA-N	382.012	-0.058	50	40	GBGB	
CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)C(=O)NCc2ccco2)cc1	9480665	LWUNWEHPGHIDQR-UHFFFAOYSA-N	394.409	-0.393	50	40	GBGB	
O=C(CN1CCOCC1)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	408719917	PSWNYKFUEXUEMB-DEDYPNTBSA-N	390.440	-0.294	50	40	GBGB	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)c2ccc(Cl)cc2)n(C)c1=O	6188077	GRTLTHMBYIWJRL-UHFFFAOYSA-N	390.787	-0.452	50	40	GBGB	
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2cccs2)c2ccccc21	6062572	QYKJSMRRXCBZMW-QNGOZBTKSA-N	385.405	-0.170	50	40	GBGB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NNC(=O)Cn3nc(C)cc3C)ccc21	9885392	CDOAFCPINCRNLP-UHFFFAOYSA-N	384.396	-0.016	50	40	GBGB	
O=C(CCn1cncn1)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	12802015	FKZMUQMJPUBCJQ-UHFFFAOYSA-N	392.441	-0.086	50	40	GBGB	
COc1cc(F)c(S(=O)(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)cc1OC	23144384	NZYKJHQWEOAZQT-MRVPVSSYSA-N	396.418	-0.413	50	40	GBGB	
COCCNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1	8104832	DBBYBOPOFGKNPA-UDWIEESQSA-N	392.412	-0.863	50	40	GBGB	
CC(=O)OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1Br	230402247	STALWSUONRYIFS-YJQGPUDQSA-N	391.174	-0.308	50	40	GBGB	
CC(=O)N[C@H]1[C@@H](N=C=S)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	39945519	PNMDNJALVHCMOX-MRLBHPIUSA-N	388.398	-0.255	50	40	GBGB	
NS(=O)(=O)c1cc(C(=O)NNC2=c3ccccc3=NC2=O)ccc1Cl	100543343	MUVAWORKPVZQSB-UHFFFAOYSA-N	378.797	-0.810	50	40	GBGB	
Cc1cc([N+](=O)[O-])nn1CCC(=O)NNC(=O)CCn1cc([N+](=O)[O-])cn1	2735343	DKPXKJSHDNXQKW-UHFFFAOYSA-N	380.321	-0.168	50	40	GBGB	
CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1	6101628	JJLSADOCAFGEER-UHFFFAOYSA-N	392.397	-0.507	50	40	GBGB	
O=C(NNC(=S)NCc1ccco1)C(=O)NNC(=S)NCc1ccco1	9465524	TVTVJOSYYZQAJU-UHFFFAOYSA-N	396.454	-0.437	50	40	GBGB	biogenic
O=C(NNS(=O)(=O)c1cccc2nsnc12)[C@@H]1CCS(=O)(=O)C1	19095925	KHZPZFLNNRVIGN-SSDOTTSWSA-N	376.441	-0.565	50	40	GBGB	
Cc1nn(CC(=O)NNC(=O)CCn2ccc([N+](=O)[O-])n2)c(C)c1[N+](=O)[O-]	2727209	IACHKUSNKQCFJJ-UHFFFAOYSA-N	380.321	-0.249	50	40	GBGB	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=S)NCCCN1CCOCC1	17081710	HHKACHOIEVFYTO-LBPRGKRZSA-N	399.477	-0.355	50	40	GBGB	
CCCCn1c(SCC(=O)NNC(C)=O)nc2c1c(=O)n(C)c(=O)n2C	6162133	LHPUIYZOLLWWSS-UHFFFAOYSA-N	382.446	-0.507	50	40	GBGB	
NNC(=O)[C@@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	4521226	XSXHTPJCSHZYFJ-MNXVOIDGSA-N	386.522	-0.684	50	40	GBGB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2Br)cc1Br	5767312	AEEIHBCRILUCMM-LENIQADQSA-N	385.996	-0.687	50	40	GBGB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NNC(=O)c2cnccn2)cc1	12897387	ICGNLRUTVDOVGN-UHFFFAOYSA-N	385.427	-0.650	50	40	GBGB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2Br)cc1Br	5767316	AEEIHBCRILUCMM-LZCNBPATSA-N	385.996	-0.687	50	40	GBGB	
COC(=O)/C(=N\NC(N)=O)[C@@H](C(=O)OC)C(=O)C(=O)Nc1ccc(Cl)cc1	16957750	KUAQIOGYHHOVDZ-LANMGBAFSA-N	398.759	-0.166	50	40	GBGB	
COc1cccc(C=NNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c1O	245227370	DUPXPTLCOGASGC-UHFFFAOYSA-N	386.368	-0.702	50	40	GBGB	
C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)Cn1cnc2c(cnn2C)c1=O	10402264	MHDDUOSOMPXBNP-JTQLQIEISA-N	388.359	-0.116	50	40	GBGB	
CCNC(=S)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	34849577	DZLJVOCRIKCVOA-UHFFFAOYSA-N	399.542	-0.183	50	40	GBGB	
CC(=O)Nc1sc(C(=O)N/N=C/c2c(O)[nH]c(=O)[nH]c2=O)c(C)c1C#N	105840877	NUQFILOAJHLZEE-AYSLTRBKSA-N	376.354	-0.267	50	40	GBGB	
O=C(NNc1ccccn1)C(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1	6475625	FEEHMICUHXKCTP-UHFFFAOYSA-N	380.342	-0.557	50	40	GBGB	
Nc1nonc1NC(=O)N/N=C/CCC/C=N/NC(=O)Nc1nonc1N	6013666	QNJMUSLGQJCOCZ-VHUAAIQRSA-N	380.329	-0.298	50	40	GBGB	
CCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	6879449	UHXWYPVBOIBWNX-UDWIEESQSA-N	376.413	-0.100	50	40	GBGB	
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1ccncc1	25781685	HWDILZDNEUICIV-DJKKODMXSA-N	398.387	-0.776	50	40	GBGB	
CC1=C(C#N)C(=O)N(C[C@H](C)O)C(=O)/C1=N\Nc1ccc(S(N)(=O)=O)cc1	8497075	MAEJDAOJSTZULP-ULUVTIDASA-N	391.409	-0.308	50	40	GBGB	
C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc([N+](=O)[O-])cc1	9886127	SHUCIIOIZHTQSC-VXLYETTFSA-N	399.367	-0.118	50	40	GBGB	
Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C1/C(=O)NC(=O)N=C1O	38187488	ZPLHGIXETAAIJG-UHFFFAOYSA-N	397.311	-0.653	50	40	GBGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccncc2)c2ccccc21	15884915	LQGWGMFATUCMBE-QJOMJCCJSA-N	395.375	-0.149	50	40	GBGB	
CCn1c(SCC(=O)NNC(=O)C(C)C)nc2c1c(=O)n(C)c(=O)n2C	6198411	IBRUVQYGSVUZOY-UHFFFAOYSA-N	382.446	-0.651	50	40	GBGB	
Nc1nonc1/N=N/N(CC(=O)N/N=C/c1ccccc1O)c1nonc1N	16449036	QFTRAEGRAQTNOB-VXULRWBHSA-N	387.320	-0.022	50	40	GBGB	
O=C(CNC(=O)c1ccco1)NNC(=O)c1csc(N2CCOCC2)n1	9885261	OBYAOTYGJKVEFA-UHFFFAOYSA-N	379.398	-0.236	50	40	GBGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NNC(=O)c1ccccc1	206455288	GCWFERKTMWEJSS-PYTWLRIVSA-N	397.387	-0.202	50	40	GBGB	
CN(CC(=O)NNC(=O)c1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1	32801897	BJRUGUQOFXDXHW-LBPRGKRZSA-N	383.426	-0.662	50	40	GBGB	
Nc1nonc1-c1nc(-c2nonc2N)n(CC(=O)N/N=C/c2ccccc2)n1	13660990	MMTXOSWKQKBZCO-NGYBGAFCSA-N	395.343	-0.307	50	40	GBGB	
Cc1ccc(Cn2c(=O)c3c(nc(SCC(=O)NN)n3C)n(C)c2=O)cc1	16839536	USKLWOUERIJRPX-UHFFFAOYSA-N	388.453	-0.128	50	40	GBGB	
O=C(CN1CCOCC1)NN[C@@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O	35682666	UKPMSPVENUCGKV-OAHLLOKOSA-N	391.472	-0.018	50	40	GBGB	
COCCn1cc(C(=O)NNC(=O)c2ccc(=O)n(CCOC)c2)ccc1=O	40158869	XDAYTAJQVLJWLO-UHFFFAOYSA-N	390.396	-0.622	50	40	GBGB	
CCNC(=S)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	2655558	ZWLUZINBAJJCCD-UHFFFAOYSA-N	390.462	-0.025	50	40	GBGB	
CNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	8091876	VFDTUBZJXQDHEU-VXLYETTFSA-N	378.385	-0.871	50	40	GBGB	
Cc1c(C(=O)NNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)nnn1-c1nonc1N	2255498	BZLFRQVOWBDIPP-DUXPYHPUSA-N	389.288	-0.483	50	40	GBGB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H](Br)[C@H]3Br)[C@@H]2C1=O	101052628	DNBPLJKKWZXCQT-WNBCZPBOSA-N	382.992	-0.020	50	40	GBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)[C@@H]2C[C@H]2C)cc1	12973184	CNSVXZMSAOUVFN-TZMCWYRMSA-N	396.469	-0.465	50	40	GBGB	
CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)CCN2CCOCC2)cc1	25746833	OPKXZYLEVQDCMH-UHFFFAOYSA-N	385.442	-0.105	50	40	GBGB	
Cc1nnc(NNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)nc1O	48356070	XYCDQKWARPJHSQ-UHFFFAOYSA-N	393.429	-0.175	50	40	GBGB	
COC(=O)/C(=N/NC(N)=O)[C@@H](C(=O)OC)C(=O)C(=O)Nc1ccc(Cl)cc1	5810016	KUAQIOGYHHOVDZ-NMHTZJHHSA-N	398.759	-0.166	50	40	GBGB	
CCN(CC)S(=O)(=O)N1CCN(CC(=O)NNC(=O)c2ccccc2)CC1	35301025	MFKNQSCPSHFNNE-UHFFFAOYSA-N	397.501	-0.348	50	40	GBGB	
O=C(NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccncc1	863082	UAMPMCNFNUZCSE-UHFFFAOYSA-N	386.416	-0.303	50	40	GBGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1CN1CCCC1	13382218	IZRFGRDUGLDAKA-DJKKODMXSA-N	382.388	-0.013	50	40	GBGB	
NS(=O)(=O)c1cccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCO3)c1	22410046	WCYOSGQMWBQKNG-UHFFFAOYSA-N	399.406	-0.314	50	40	GBGB	
Cn1c(=O)c2cc(C(=O)N/N=C/c3ccc(O)c(O)c3)c(N)nc2n(C)c1=O	20112134	WBHRQDHDSQSPEM-FBCYGCLPSA-N	384.352	-0.611	50	40	GBGB	biogenic
O=C(O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1O[C@H]2[C@H](Br)[C@H]1Br	104569347	DNBPLJKKWZXCQT-JKVYXWIHSA-N	382.992	-0.020	50	40	GBGB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NNC(=O)c1n[nH]c2c1CCCC2	102674154	AGMAXWOYBWVQBN-FCIDVOKBSA-N	383.408	-0.143	50	40	GBGB	
NS(=O)(=O)c1cc(C(=O)NNC(=O)CN2CCSC2=O)ccc1Cl	12979106	XULJNTGAQOXUFG-UHFFFAOYSA-N	392.846	-0.083	50	40	GBGB	
Cc1cc(C)nc(SCC(=O)NNC=C2C(=O)N(C)C(=O)N(C)C2=O)n1	13137846	TZUDFYLVUGROHK-UHFFFAOYSA-N	378.414	-0.259	50	40	GBGB	
Cc1cc2c(c(=O)n1C)[C@@]1(C(=O)N(CC(N)=O)c3ccccc31)C(C#N)=C(N)O2	4775507	WIMIANGJJWOUIG-FQEVSTJZSA-N	391.387	-0.102	50	40	GBGB	
NNC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	35564954	IHCTVSFJENZHGS-UHFFFAOYSA-N	377.264	-0.255	50	40	GBGB	
CCCCn1c(SCC(=O)NNC(=O)CC)nc2c1c(=O)n(C)c(=O)n2C	6162134	VSMLOOGPBLKRGP-UHFFFAOYSA-N	396.473	-0.117	50	40	GBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)[C@H]2C[C@@H]2C)cc1	12973182	CNSVXZMSAOUVFN-JSGCOSHPSA-N	396.469	-0.465	50	40	GBGB	
CC(=O)N[C@@H]1[C@@H](N=C=S)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4565891	PNMDNJALVHCMOX-AHDPXTMNSA-N	388.398	-0.255	50	40	GBGB	
COCCNC(=O)C(=O)N/N=C(\C)CC(=O)NCCc1ccc(OC)cc1	100812433	OWWVKUBMMDVOJC-FYJGNVAPSA-N	378.429	-0.001	50	40	GBGB	
COc1ccc(/C(C)=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	5025115	RBDUUBIHBFAQRQ-RGVLZGJSSA-N	384.396	-0.017	50	40	GBGB	
C[C@@H](N)C(=O)N[C@H]1[C@H]2C(=C(O)C[C@@H](O)[C@H]2O)C(=O)O[C@@]1(C)C(Cl)Cl	101132222	RBCHRRIVFAIGFI-FMZVIZKKSA-N	383.228	-0.509	50	40	GBGB	
CN(NC(=O)c1ccco1)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	12416461	BNZREUUSQGKWJL-UHFFFAOYSA-N	389.416	-0.081	50	40	GBGB	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)N(CC(N)=O)c1ccccc12	4939455	LDOFNDAXFFIZEH-LJQANCHMSA-N	394.343	-0.664	50	40	GBGB	
CC(=O)O[C@H](CI)Cn1cnc2[nH]c(=O)n(C)c(=O)c21	13209276	LYBJVVHKWIVVEF-SSDOTTSWSA-N	392.153	-0.210	50	40	GBGB	
COc1cc(F)c(S(=O)(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)cc1OC	23144387	NZYKJHQWEOAZQT-QMMMGPOBSA-N	396.418	-0.413	50	40	GBGB	
C[C@H](N)C(=O)N[C@H]1[C@H]2C(=C(O)C[C@@H](O)[C@H]2O)C(=O)O[C@@]1(C)C(Cl)Cl	101132221	RBCHRRIVFAIGFI-NEEWZYMISA-N	383.228	-0.509	50	40	GBGB	
Cn1c(=O)c2ncn(CC(=O)NN=Cc3cc(Cl)ccc3O)c2n(C)c1=O	16363778	FNPSSUMOVYBBSS-UHFFFAOYSA-N	390.787	-0.057	50	40	GBGB	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n(C)c1=O	5296704	DPXOUBBRXAFZAQ-CNHKJKLMSA-N	385.340	-0.508	50	40	GBGB	
O=C(NNc1c(Cl)cc(Cl)cc1Cl)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411610	HBQWIPARHVJXAJ-SNXWAXQRSA-N	389.619	-0.474	50	40	GBGB	
COc1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc1OC	19831270	JPFXIWMEAXKMHI-DEDYPNTBSA-N	378.429	-0.008	50	40	GBGB	
CN(C)Cc1c(C(=O)N/N=C/c2ccccc2C(=O)O)nnn1-c1nonc1N	2379160	FWNNLCJJLWJGFC-CNHKJKLMSA-N	399.371	-0.244	50	40	GBGB	
COc1ccc(C(=O)N2CCN(C(=O)c3ccc(B(O)O)cc3)CC2)cc1OC	584927965	HKXTZTHTQPESEL-UHFFFAOYSA-N	398.224	-0.018	50	40	GBGB	
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1ccco1	25763706	ZSSACNWMWKUUEL-CAOOACKPSA-N	387.360	-0.578	50	40	GBGB	
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc21	5770827	RYOSNODFYAKVIN-ULJHMMPZSA-N	397.366	-0.092	50	40	GBGB	
COC(=O)c1ccc(C)c(S(=O)(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c1	12922118	LIBUBJUTNOKKMY-LLVKDONJSA-N	390.439	-0.474	50	40	GBGB	
CC(C)NC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1	6327609	NYMVZEMIMJHJTO-YBFXNURJSA-N	376.413	-0.101	50	40	GBGB	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)CCl	4899540	LRFJEIMSBAPTLB-MNXVOIDGSA-N	388.896	-0.222	50	40	GBGB	
Cc1cc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2cc(C)[nH]n2)[nH]n1	8684504	PNPKTABRPYDDGB-UHFFFAOYSA-N	390.404	-0.468	50	40	GBGB	
COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)NCCO)c([N+](=O)[O-])c1	14922666	GPXSUOOGENCHEW-GIJQJNRQSA-N	381.345	-0.467	50	40	GBGB	
Cn1c(=O)c2ncn(CC(=O)N/N=C/c3ccc4c(c3)OCO4)c2n(C)c1=O	16363800	QFWZJLJJPDLFHY-KPSZGOFPSA-N	384.352	-0.687	50	40	GBGB	
COc1ccc(C(=O)NNC(=O)CSc2nnc3nc(O)cc(N)n23)cc1	13513870	LJGALJKEZDEQMY-UHFFFAOYSA-N	389.397	-0.026	50	40	GBGB	
N#CC(C#N)=C(N)[C@]1(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)C12C(=O)NC(=O)NC2=O	85409154	IOSVNHSAHKWGOI-BZNIZROVSA-N	391.303	-0.186	50	40	GBGB	
CC(C)NC(=O)c1cnn2c1C[C@H](CNC(=O)c1ccc(B(O)O)cc1)CC2	584987882	WUULJFJCXTVQGL-CYBMUJFWSA-N	384.245	-0.307	50	40	GBGB	
COCCNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCCC1	8104826	XUWJDGXOUSTTHB-UDWIEESQSA-N	376.413	-0.100	50	40	GBGB	
O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccccc1I	15223339	LZVKTALJFXMXLN-NSIKDUERSA-N	399.148	-0.244	50	40	GBGB	
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)/C=C/c2ccco2)c2ccccc21	13765258	MGURCKAJYAJGMO-JGGSGUBTSA-N	395.375	-0.239	50	40	GBGB	
COc1cccc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c1O	12318692	DUPXPTLCOGASGC-GXHLCREISA-N	386.368	-0.702	50	40	GBGB	
CN1C/C(=C\c2ccc(B(O)O)cc2)C(=O)/C(=C/c2ccc(B(O)O)cc2)C1	195355080	SRPIKXGUPAKTIZ-OTYYAQKOSA-N	377.014	-0.972	50	40	GBGB	in-vitro
COc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)c(OC)c1	8926266	QLUOWNGBVCDVHS-FBCYGCLPSA-N	386.368	-0.409	50	40	GBGB	
CNC(=O)c1ncn2c(=O)c(C(=O)N/N=C/c3ccc(O)c(OC)c3)n[nH]c12	8694219	ZXXNUPLYFATRNH-KPSZGOFPSA-N	385.340	-0.745	50	40	GBGB	
COCc1c(C(=O)N/N=C2/C(=O)Nc3ccccc32)nnn1-c1nonc1N	12417965	NVDQFLFLJFQYTP-UHFFFAOYSA-N	383.328	-0.535	50	40	GBGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CN1CCOCC1	20065277	OBQCIMZBHXTXLK-DJKKODMXSA-N	398.387	-0.776	50	40	GBGB	
COCCn1nc(C(=O)OCC(=O)NNC(=O)c2cccs2)ccc1=O	49592467	HTABBZJDRLMWAZ-UHFFFAOYSA-N	380.382	-0.431	50	40	GBGB	
CCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	6953837	PNICCTHNMZFVAD-RGVLZGJSSA-N	392.412	-0.481	50	40	GBGB	
CC(=O)OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](Br)[C@@H]1OC(C)=O	230402253	GIERFVXRTOJITJ-KLHWPWHYSA-N	391.174	-0.308	50	40	GBGB	
C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl	100368011	RBCHRRIVFAIGFI-RGBMRXMBSA-N	383.228	-0.509	50	40	GBGB	
COC(=O)/C(=N\NC(N)=O)[C@H](C(=O)OC)C(=O)C(=O)Nc1ccc(Cl)cc1	17211551	KUAQIOGYHHOVDZ-GLLWQHPKSA-N	398.759	-0.166	50	40	GBGB	
O=C(C[C@@H]1SC(=O)NC1=O)NNC(=O)Cn1c(=O)sc2ccccc21	32598096	RMJFAGKJAZXRCY-VIFPVBQESA-N	380.407	-0.048	50	40	GBGB	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])n(C)c1=O	984809	QFRMUUNJGWVVKB-CNHKJKLMSA-N	385.340	-0.508	50	40	GBGB	
CN(CC(=O)NNC(=O)C(=O)NC1CC1)S(=O)(=O)/C=C/c1ccccc1	8401980	NFQMXJIPXSMFLP-MDZDMXLPSA-N	380.426	-0.655	50	40	GBGB	
O=C(NNc1c(Cl)cc(Cl)cc1Cl)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411607	HBQWIPARHVJXAJ-WKJUBOCMSA-N	389.619	-0.474	50	40	GBGB	
COc1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1O	36107532	FUAQKZKYZJAYNU-OMCISZLKSA-N	393.316	-0.967	50	40	GBGB	
C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)Cn1cnc2c(cnn2C)c1=O	10402274	MHDDUOSOMPXBNP-SNVBAGLBSA-N	388.359	-0.116	50	40	GBGB	
O=C(CCn1nnc2ccccc2c1=O)NCCCNS(=O)(=O)CCl	72310025	PZOZFZRGASQCSV-UHFFFAOYSA-N	387.849	-0.196	50	40	GBGB	
CC(=O)N[C@@H]1[C@H](N=C=S)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	106380519	PNMDNJALVHCMOX-XLWJZTARSA-N	388.398	-0.255	50	40	GBGB	
Cc1cccc(/C=N/NC(=O)[C@@H](O)[C@H](O)C(=O)N/N=C/c2cccc(C)n2)n1	59497727	AHYIBSAJCRDQCH-BQHQRIBUSA-N	384.396	-0.584	50	40	GBGB	
C[C@H](O)[C@@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1	78964377	YQWGMQJYZOGAOR-LEWSCRJBSA-N	379.413	-0.115	50	40	GBGB	
Cc1cc([N+](=O)[O-])nn1CCC(=O)NNC(=S)NCCCN1CCOCC1	20528491	XXLDEHFFPHNRNV-UHFFFAOYSA-N	399.477	-0.293	50	40	GBGB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NNC(=O)[C@H]1COc2ccccc2O1	97574871	FZQMHSOYVHHMMS-TYNCELHUSA-N	385.376	-0.075	50	40	GBGB	
CCc1ccc(CC(=O)NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	95430611	WYTDFZXEEMKHRA-UHFFFAOYSA-N	380.426	-0.801	50	40	GBGB	
O=C(C[C@@H]1CCS(=O)(=O)C1)NNS(=O)(=O)c1cccc2nsnc12	19079641	HBIQCCSBKRKQJP-QMMMGPOBSA-N	390.468	-0.174	50	40	GBGB	
COc1cccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)c1OC	59483805	AFHXLHUMCXQUBU-DEDYPNTBSA-N	378.429	-0.008	50	40	GBGB	
CC(=O)O[C@@H](CI)Cn1cnc2[nH]c(=O)n(C)c(=O)c21	1672320	LYBJVVHKWIVVEF-ZETCQYMHSA-N	392.153	-0.210	50	40	GBGB	
Nc1nccnc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	11331194	ILKNSYLOKKGXRV-UHFFFAOYSA-N	390.425	-0.082	50	40	GBGB	
COc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1OC(C)C	1915942	ROASLPMERHNKDM-CNHKJKLMSA-N	376.373	-0.184	50	40	GBGB	
CC1(C)OC(=O)C2=C1NC(N)=C(C#N)[C@@]21C(=O)N(CC(N)=O)c2ccccc21	72403127	PWXKDYCJRXAHDY-LJQANCHMSA-N	379.376	-0.357	50	40	GBGB	
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@@H](O)CBr	96306563	RQAREGXUYNSYGJ-BYPYZUCNSA-N	382.012	-0.058	50	40	GBGB	
Cn1c(=O)c2ncn(CC(=O)N/N=C/c3cc(Cl)ccc3O)c2n(C)c1=O	5198934	FNPSSUMOVYBBSS-KPSZGOFPSA-N	390.787	-0.057	50	40	GBGB	
Cc1cc2c(c(=O)n1C)[C@]1(C(=O)N(CC(N)=O)c3ccccc31)C(C#N)=C(N)O2	4775506	WIMIANGJJWOUIG-HXUWFJFHSA-N	391.387	-0.102	50	40	GBGB	
CCCNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1	6879488	GTTJEHJDWATKDL-UDWIEESQSA-N	376.413	-0.100	50	40	GBGB	
Cc1nn(C)c(F)c1/C=N/NC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1	252508052	XBIDFSRGMCDUJG-FZSIALSZSA-N	376.312	-0.166	50	40	GBGB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2Br)cc1Br	5767310	AEEIHBCRILUCMM-FJDLHZNMSA-N	385.996	-0.687	50	40	GBGB	
O=C(CNC(=O)c1cccs1)NNC(=O)Cn1nnc(-c2ccccc2)n1	9664911	MKWPDLWEKMTJIZ-UHFFFAOYSA-N	385.409	-0.021	50	40	GBGB	
COc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1O	36107534	IVZOERPOHHLSPX-GIDUJCDVSA-N	378.301	-0.837	50	40	GBGB	
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2cccnc2)c2ccccc21	6197688	NSSIKVQBZLFQPK-KQWNVCNZSA-N	380.364	-0.836	50	40	GBGB	
NS(=O)(=O)c1ccc(OCC(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1	58166133	JAWSXKUPQBBVDE-UHFFFAOYSA-N	393.377	-0.097	50	40	GBGB	
Cn1c(=O)c2ncn(CC(=O)N/N=C\c3cc(Cl)ccc3O)c2n(C)c1=O	33039589	FNPSSUMOVYBBSS-SWNXQHNESA-N	390.787	-0.057	50	40	GBGB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NNC(=O)c1n[nH]c2c1CCCC2	102674159	AGMAXWOYBWVQBN-CHPZLBCBSA-N	383.408	-0.143	50	40	GBGB	
N#CC(C#N)=C(N)[C@]1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)C12C(=O)NC(=O)NC2=O	85409159	IOSVNHSAHKWGOI-ZBEGNZNMSA-N	391.303	-0.186	50	40	GBGB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	101052626	DNBPLJKKWZXCQT-PSGKDBJXSA-N	382.992	-0.020	50	40	GBGB	
O=C(NNS(=O)(=O)c1cccc2nsnc12)[C@H]1CCS(=O)(=O)C1	19095927	KHZPZFLNNRVIGN-ZETCQYMHSA-N	376.441	-0.565	50	40	GBGB	
Cc1cccc(/C=N/NC(=O)[C@@H](O)[C@@H](O)C(=O)N/N=C/c2cccc(C)n2)n1	59497724	AHYIBSAJCRDQCH-WONSDZLVSA-N	384.396	-0.584	50	40	GBGB	
CN(C)Cc1c(C(=O)N/N=C2/C(=O)Nc3ccccc32)nnn1-c1nonc1N	2229102	ULBHKFBATWKMEA-UHFFFAOYSA-N	396.371	-0.620	50	40	GBGB	
O=C(CN1CCOCC1)N/N=C\[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408995807	NMDYAEKTYVVLAC-CCOVPTLTSA-N	389.437	-0.515	50	40	GBGB	
CCOC(=O)c1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)NCCO)cc1	4416102	BLGGDRGKDSCAHJ-RGVLZGJSSA-N	378.385	-0.208	50	40	GBGB	
O=C(C[C@@H]1CCS(=O)(=O)C1)NNC(=O)Cn1cnc2ccccc2c1=O	4392956	NJQKUVVCIYLYJE-NSHDSACASA-N	378.410	-0.631	50	40	GBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)[C@@H]2C[C@@H]2C)cc1	12973185	CNSVXZMSAOUVFN-GXTWGEPZSA-N	396.469	-0.465	50	40	GBGB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2Br)cc1Br	5767314	AEEIHBCRILUCMM-FEEAIGFJSA-N	385.996	-0.687	50	40	GBGB	
COc1c(O)cc(/C=N/NC(=O)C(=O)NN)cc1I	8815976	ARDMRUUUUPZJSC-YIXHJXPBSA-N	378.126	-0.555	50	40	GBGB	
O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1	19898287	KOVDBYOFGWTDIX-UHFFFAOYSA-N	381.414	-0.047	50	40	GBGB	
C/C(=N/NC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C)c1ccc([N+](=O)[O-])cc1	8926290	GXUJSAHHYAIFFI-OCKHKDLRSA-N	385.340	-0.128	50	40	GBGB	
O=C(NNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1	12984760	RQTGVKDRNKPJIP-ZETCQYMHSA-N	397.818	-0.008	50	40	GBGB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)/C(C#N)=C(/C)N)cc1	104830385	GGSWKAPZYPAPSF-UVTDQMKNSA-N	394.409	-0.208	50	40	GBGB	
C/C(=N/NC(=O)c1c(N)no[n+]1[O-])c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C	13424682	ROXYYOCXPPBBEX-APSNUPSMSA-N	387.316	-0.158	50	40	GBGB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NNC(=O)c1ccco1	8985327	KTWHYQCHGUHUGT-UHFFFAOYSA-N	375.385	-0.098	50	40	GBGB	
COCc1cc(C)nc(OCC(=O)N/N=C/c2c(O)nc(O)nc2O)c1C#N	408822851	ZHBPQFAHAFLGPV-BLLMUTORSA-N	388.340	-0.156	50	40	GBGB	
CCNC(=O)COc1ccc(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1	23187607	NTVSIGJKBKYYGC-GFCCVEGCSA-N	397.453	-0.213	50	40	GBGB	
O=C(O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1O[C@H]2[C@H](Br)[C@@H]1Br	101052629	DNBPLJKKWZXCQT-OKLSXTTOSA-N	382.992	-0.020	50	40	GBGB	
CC(=O)N[C@H]1[C@@H](N=C=S)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4565890	PNMDNJALVHCMOX-JARUQAPTSA-N	388.398	-0.255	50	40	GBGB	
CCNC(=O)COc1ccc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1	23187605	NTVSIGJKBKYYGC-LBPRGKRZSA-N	397.453	-0.213	50	40	GBGB	
CN(C)Cc1c(C(=O)N/N=C/c2ccc(O)cc2O)nnn1-c1nonc1N	2221718	NZOSOSHHSRMLIZ-UBKPWBPPSA-N	387.360	-0.531	50	40	GBGB	
CC(C)/C=C(\C#N)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1	643586477	GPIOASJMGUKEIW-LLMJEHCQSA-N	384.473	-0.045	50	40	GBGB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1N=C=S	106380524	PNMDNJALVHCMOX-QKGCVVFFSA-N	388.398	-0.255	50	40	GBGB	
O=C(O)/C=C/C(=O)NNc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1	3351121	MCBCZGXRMRCBSP-ONEGZZNKSA-N	396.381	-0.067	50	40	GBGB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CBr)[C@H]2SC1	39349984	VDMWZOLTJWUSJT-LDYMZIIASA-N	393.215	-0.317	50	40	GBGB	in-vitro