smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCNC=C1C(=O)NC(=S)NC1=O	3659968	CDESBYRSJXVWHI-UHFFFAOYSA-N	213.262	-0.599	10	40	BBCB	
CN1C(=O)/C(=C/NCC(=O)O)SC1=S	618254743	HQQJLFIKGVYQNU-RQOWECAXSA-N	232.286	-0.008	10	40	BBCB	
CN1C(=O)/C(=C/NCCO)SC1=S	618255215	RWAVGXYRKCNJBX-PLNGDYQASA-N	218.303	-0.100	10	40	BBCB	
C[n+]1ccc([C@@]2(C)NC(=O)NC2=O)cc1	57218579	ALMUHJCRDANSSK-SNVBAGLBSA-O	206.225	-0.434	10	40	BBCB	in-vitro
CC(=O)NC1=NC(=O)/C(=C/NCCO)S1	618255356	YWRQNEBVSBUMHF-XQRVVYSFSA-N	229.261	-0.825	10	40	BBCB	
COC(=O)/C=C1\SC(NC(=N)N)=NC1=O	19819673	PFYHHFZZDHNOSN-IHWYPQMZSA-N	228.233	-0.844	10	40	BBCB	
[O-]/[N+](=N\c1nonc1O)c1nonc1O	8854787	MWTXDEDGDISMQE-YHYXMXQVSA-N	214.097	-0.211	10	40	BBCB	
CC(C)CNC=C1C(=O)NC(=S)NC1=O	19943821	OMNUBAWRKWLMIO-UHFFFAOYSA-N	227.289	-0.353	10	40	BBCB	
N[C@@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1	2015036	QXWYKJLNLSIPIN-HTQZYQBOSA-N	213.189	-0.457	10	40	BBCB	in-vitro
CN(CCO)/N=N\c1nc[nH]c1C(N)=O	104053351	RZHQCXZQPHOUHK-QXMHVHEDSA-N	212.213	-0.569	10	40	BBCB	
CCn1cc(C=C2C(=O)NC(=O)NC2=O)cn1	6490303	VKWZBMXLHUFAMF-UHFFFAOYSA-N	234.215	-0.348	10	40	BBCB	
Nc1ccccc1N[C@@H]1CS(=O)(=O)C[C@@H]1O	217416409	JVEXZFKMIADUCP-ZJUUUORDSA-N	242.300	-0.161	10	40	BBCB	
O=C1NC(=O)NC(c2ccc(O)c(O)c2O)N1	6668374	HJFDHRYSNLYFJC-UHFFFAOYSA-N	239.187	-0.176	10	40	BBCB	
CC(=S)NC=C1C(=O)NC(=O)NC1=O	104305393	JMVCVYXJSVXKTI-UHFFFAOYSA-N	213.218	-0.827	10	40	BBCB	
CC(=O)C(=O)[C@@H](C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O	390822620	FAAKQTVXCRYDOX-ZOFUNIGCSA-N	244.243	-0.949	10	40	BBCB	
CC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O	4215742	WBSWOKCKZUNHQV-ZETCQYMHSA-N	213.193	-0.774	10	40	BBCB	in-man
CC(C)CN/C=C1\C(=O)NC(=S)N(C)C1=O	19829948	UTAHEPAGEZZECB-FNORWQNLSA-N	241.316	-0.011	10	40	BBCB	
CC(=O)NC1=NC(=O)/C(=C/NCC(=O)O)S1	618255263	UJJXISODYQRQHI-DJWKRKHSSA-N	243.244	-0.733	10	40	BBCB	
Cc1c(/N=[N+](\[O-])c2no[n+]([O-])c2C)no[n+]1[O-]	13511194	QASSXQAPGFTYSQ-YFHOEESVSA-N	242.151	-0.528	10	40	BBCB	
CC1(C)O[C@H]2O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]2O1	4789471	KCSAGIZIOJRVHP-BZCSJUTBSA-N	245.235	-0.105	10	40	BBCB	
CS(=O)(=O)N(CC(N)=O)c1ccc(N)cc1	96113689	LEFCOWIXKMQEEK-UHFFFAOYSA-N	243.288	-0.480	10	40	BBCB	
O=C(O)CNC(=O)c1ccc(O)c(O)c1	142447986	QVGDKHUNWDVPOR-UHFFFAOYSA-N	211.173	-0.088	10	40	BBCB	in-vitro
CCN1C(=O)/C(=C\NC2CC2)C(=O)NC1=S	6493569	DYZQZMZKMBRMLO-ALCCZGGFSA-N	239.300	-0.115	10	40	BBCB	
O=C(O)Cn1nnc(-c2ccc(O)c(O)c2)n1	20120455	OPINCROJMZXJCY-UHFFFAOYSA-N	236.187	-0.164	10	40	BBCB	
CN(C)/C=C1\C(=N)N(C)C(=O)N(C)C1=O	100904820	ZKFRATVHSABVKZ-FEGZXCSJSA-N	210.237	-0.067	10	40	BBCB	
O=C1CSC(=S)N1CCS(=O)(=O)O	2023616	DSUXCYDUDCRSDA-UHFFFAOYSA-N	241.315	-0.266	10	40	BBCB	
COC1=C([C@H](C)O)C=N[S@](C)(=O)=C1	218808819	KYBFEAASDUQKQD-DAZKTRTLSA-N	203.263	-0.017	10	40	BBCB	
O=C1NC(=O)C(=Cc2cccnc2)C(=O)N1	15886682	SQEAVQAOXZQSMM-UHFFFAOYSA-N	217.184	-0.169	10	40	BBCB	
CCOC(=O)[C@H](/N=N/c1nnn[nH]1)C(C)=O	104131528	CKVZNOVMUMOYLX-SDUABBNRSA-N	226.196	-0.196	10	40	BBCB	
CC(C)(C)NC=C1C(=O)NC(=S)NC1=O	95470947	CEHSZSLODDUYBU-UHFFFAOYSA-N	227.289	-0.211	10	40	BBCB	
CN(C)/N=N\c1cn(C)c(=O)n(C)c1=O	104165908	IIWQSEPTLPKMHA-KTKRTIGZSA-N	211.225	-0.356	10	40	BBCB	
COc1ccc(N2CCN[C@H](C(N)=O)C2)cc1	72350886	GERYEPBSXHMKQF-NSHDSACASA-N	235.287	-0.041	10	40	BBCB	
NC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O	5889902	WUCHZONHZFBAJS-LURJTMIESA-N	240.215	-0.238	10	40	BBCB	
CCOC=C1C(=O)N(C)C(=O)N(C)C1=O	1559007	NXRPCAJOTOQCER-UHFFFAOYSA-N	212.205	-0.043	10	40	BBCB	
C[C@](N)(Cc1ccc(O)c(O)c1)C(O)O	1537958113	BQNYRWXTLREKGQ-JTQLQIEISA-N	213.233	-0.332	10	40	BBCB	
CN(C)/N=N/c1cn(C)c(=O)n(C)c1=O	18113856	IIWQSEPTLPKMHA-MDZDMXLPSA-N	211.225	-0.356	10	40	BBCB	
CC1(C)OC(=O)C(=CNCCCO)C(=O)O1	100352813	HNGHGBPNXITMQS-UHFFFAOYSA-N	229.232	-0.322	10	40	BBCB	
O=C1NC(=S)S/C1=C\NCCCO	20032529	MYZJPPQBDMSQBB-PLNGDYQASA-N	218.303	-0.052	10	40	BBCB	
CN(CCO)/N=N\c1n[nH]cc1C(N)=O	104122735	KNUVBPMGQSKRFH-QXMHVHEDSA-N	212.213	-0.569	10	40	BBCB	
Nc1nonc1/N=[N+](\[O-])c1nonc1N	100016485	PXKYRJUTZOXSOW-GHXNOFRVSA-N	212.129	-0.457	10	40	BBCB	
CN(C)C=C1C(=O)N(C)C(=O)N(C)C1=O	1559008	MKPRCBKEKIEJMJ-UHFFFAOYSA-N	211.221	-0.518	10	40	BBCB	in-vitro
N[C@@H]1C(=O)NN(c2ccc([N+](=O)[O-])cc2)C1=O	222552533	BQLCZXKFPFHMST-SSDOTTSWSA-N	236.187	-0.700	10	40	BBCB	
CCOC(=O)[C@@H](/N=N\c1nnn[nH]1)C(C)=O	104131530	CKVZNOVMUMOYLX-YMWGPOAQSA-N	226.196	-0.196	10	40	BBCB	
COc1ccc(N2NC(=O)[C@H](N)C2=O)cc1	222552913	VIDOFUBNEPRUIQ-QMMMGPOBSA-N	221.216	-0.600	10	40	BBCB	
CC(=O)NC1=NC(=O)/C(=C/NCCCO)S1	618255211	RQQCSFQPXDPSTE-ALCCZGGFSA-N	243.288	-0.435	10	40	BBCB	
NC(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O	5889912	WUCHZONHZFBAJS-ZCFIWIBFSA-N	240.215	-0.238	10	40	BBCB	
O=C1NC(=S)NC(=O)C1=CNc1ccccn1	17204090	BYXYRPBYSIRMDN-UHFFFAOYSA-N	248.267	-0.092	10	40	BBCB	
CCN(/C=C1\C(=O)NC(=O)N(C)C1=O)CC	408526179	AURJBCCEOJBHSF-VOTSOKGWSA-N	225.248	-0.080	10	40	BBCB	
[N-]=[N+]=NCCOCn1ccc(=O)[nH]c1=O	5521414	ZUGZNKLWJYVCRW-UHFFFAOYSA-N	211.181	-0.179	10	40	BBCB	
O=C1NC(=O)C(=CNc2ccccn2)C(=O)N1	4561097	WSYYULRFMSYQFZ-UHFFFAOYSA-N	232.199	-0.257	10	40	BBCB	
COC1=C(C(=O)O)C=N[S@](C)(=O)=C1	218803595	ROSYUSRQNJJLAN-CYBMUJFWSA-N	203.219	-0.313	10	40	BBCB	
O=C1NC(=O)C(=CNc2cccnc2)C(=O)N1	17174053	MMXPVCMPPOKIMA-UHFFFAOYSA-N	232.199	-0.257	10	40	BBCB	
CCS(=O)(=O)c1c(O)cc(O)nc1O	217771570	UXPCIZAESGLANW-UHFFFAOYSA-N	219.218	-0.008	10	40	BBCB	
CC1(C)[C@@H]2CC[C@@]1(C(=O)NCCN)C(=O)C2=O	103697763	BLIOHDIALVSYPF-KRTXAFLBSA-N	238.287	-0.364	10	40	BBCB	
Nc1ccccc1N[C@@H]1CS(=O)(=O)C[C@H]1O	217416575	JVEXZFKMIADUCP-NXEZZACHSA-N	242.300	-0.161	10	40	BBCB	
CN1C(=O)C(=Cc2cnn(C)c2)C(=O)N(C)C1=O	14175689	VLRVFGDNQVBDPO-UHFFFAOYSA-N	248.242	-0.146	10	40	BBCB	
CN(CCO)/N=N/c1[nH]cnc1C(N)=O	18119029	RZHQCXZQPHOUHK-VAWYXSNFSA-N	212.213	-0.569	10	40	BBCB	
O=C1NC(=O)C(=Cc2ccccn2)C(=O)N1	3157667	XOWWEYYMXKVOOB-UHFFFAOYSA-N	217.184	-0.169	10	40	BBCB	
CCOC(=O)[C@@H](/N=N/c1nnn[nH]1)C(C)=O	104131533	CKVZNOVMUMOYLX-RSDZFERUSA-N	226.196	-0.196	10	40	BBCB	
CC(=O)N(C)C=C1C(=O)N(C)C(=O)N(C)C1=O	1559006	VZHBQRQAWLXDDZ-UHFFFAOYSA-N	239.231	-0.601	10	40	BBCB	
Oc1nonc1/N=N/Nc1nonc1O	8927047	YBBKSZWEPYUONQ-UHFFFAOYSA-N	213.113	-0.025	10	40	BBCB	
Nc1ccc(N2C(=O)NC(=O)C(=O)C2=O)cc1	1666458	OWZLYLVDNRVMRI-UHFFFAOYSA-N	233.183	-0.579	10	40	BBCB	
COc1ccc(N2NC(=O)[C@@H](N)C2=O)cc1	222552853	VIDOFUBNEPRUIQ-MRVPVSSYSA-N	221.216	-0.600	10	40	BBCB	
[N-]=[N+]=NC[C@@H]1O[C@H](O)[C@H](O)[C@H](N=[N+]=[N-])[C@@H]1O	201492918	IWIPLQNGULKODP-BSQWINAVSA-N	230.184	-0.585	10	40	BBCB	
[N-]=[N+]=NC1(N=[N+]=[N-])C(=O)NC(=O)NC1=O	95670615	HVWNWWZDGXPLIN-UHFFFAOYSA-N	210.113	-0.331	10	40	BBCB	
CC(=O)NC1(O)C(=O)c2ccccc2C1=O	40260	NSSMPBAGABSIQJ-UHFFFAOYSA-N	219.196	-0.110	10	40	BBCB	
CCn1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)cn1	20607378	JNNBGZNKZLCIAZ-YWEYNIOJSA-N	248.242	-0.005	10	40	BBCB	
[N-]=[N+]=NC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](N=[N+]=[N-])[C@@H]1O	4532534	IWIPLQNGULKODP-MDMQIMBFSA-N	230.184	-0.585	10	40	BBCB	
CC(=O)N[C@H](CCC(=O)C=[N+]=[N-])C(=O)O	4721133	WBSWOKCKZUNHQV-SSDOTTSWSA-N	213.193	-0.774	10	40	BBCB	
CC1(C)OC[C@H](COC(=O)C=[N+]=[N-])O1	8665693	GSLNKZGGVBLVKW-LURJTMIESA-N	200.194	-0.018	10	40	BBCB	
CN1C(=O)C(=CNC2CC2)C(=O)N(C)C1=O	19855820	STTDPADYYXLIQM-UHFFFAOYSA-N	223.232	-0.327	10	40	BBCB	
COC1=C([C@@H](C)O)C=N[S@@](C)(=O)=C1	218808611	KYBFEAASDUQKQD-UANNBLPKSA-N	203.263	-0.017	10	40	BBCB	
[N-]=[N+]=NC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](N=[N+]=[N-])[C@H]1O	4532531	IWIPLQNGULKODP-QBFJYBIGSA-N	230.184	-0.585	10	40	BBCB	
O=C1NC(=O)C(=CNc2cnccn2)C(=O)N1	8520995	NQXREHLFFIXUTB-UHFFFAOYSA-N	233.187	-0.862	10	40	BBCB	
CC(C)(C)/N=[N+](\[O-])C(CO)(CO)[N+](=O)[O-]	22636851	QKBYOAACHUZBGG-HJWRWDBZSA-N	221.213	-0.295	10	40	BBCB	
CC1(C)O[C@H]2O[C@@H](CN=[N+]=[N-])[C@H](O)[C@H](O)[C@H]2O1	5295873	KCSAGIZIOJRVHP-QYYLWSOASA-N	245.235	-0.105	10	40	BBCB	
CC1(C)OC[C@@H](COC(=O)C=[N+]=[N-])O1	5541767	GSLNKZGGVBLVKW-ZCFIWIBFSA-N	200.194	-0.018	10	40	BBCB	
Nc1ccc(CS(=O)(=O)NCCO)cc1	37383027	LPMPWMDXYBGJAU-UHFFFAOYSA-N	230.289	-0.320	10	40	BBCB	
Nc1ccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	31775937	OXOSPTCJEOYVSL-UWVGGRQHSA-N	242.300	-0.161	10	40	BBCB	
N[C@@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1	2015035	QXWYKJLNLSIPIN-SFYZADRCSA-N	213.189	-0.457	10	40	BBCB	fda
O=C1NC(=S)NC(=O)C1=CNc1ncccn1	17204104	RVHPXKGPOXEJPP-UHFFFAOYSA-N	249.255	-0.697	10	40	BBCB	
CN(CCO)/N=N/c1n[nH]cc1C(N)=O	18102042	KNUVBPMGQSKRFH-VAWYXSNFSA-N	212.213	-0.569	10	40	BBCB	
CC(=O)NCCN1C(=O)CSC1=S	49755169	SJDKPMVZRLMHQH-UHFFFAOYSA-N	218.303	-0.017	10	40	BBCB	
O=C1NC(=O)C(=CNc2ccncc2)C(=O)N1	6923552	QVZFXSHXMZEXNE-UHFFFAOYSA-N	232.199	-0.257	10	40	BBCB	
CN(/N=N/c1nonc1N)c1nonc1N	13614963	ARCZNJUQWJLFLG-MDWZMJQESA-N	225.172	-0.248	10	40	BBCB	
COc1ccc(N2CCN[C@@H](C(N)=O)C2)cc1	72350887	GERYEPBSXHMKQF-LLVKDONJSA-N	235.287	-0.041	10	40	BBCB	
Oc1nonc1/N=[N+](\O)c1nonc1O	19831109	WLZAKXIPECSOJS-UHFFFAOYSA-O	215.105	-0.319	10	40	BBCB	
COCCCNC=C1C(=O)NC(=S)NC1=O	21965324	PCRUMBCUIJCLSQ-UHFFFAOYSA-N	243.288	-0.973	10	40	BBCB	
CC1=NNC(=O)/C1=C/NN1CCOCC1	95921746	ZIPWGNBHDJTKKA-SOFGYWHQSA-N	210.237	-0.787	10	40	BBCB	
O=C(O)CN/C=C1\SC(=S)NC1=O	256028076	RRCMDBOJCNGLEM-IWQZZHSRSA-N	218.259	-0.350	10	40	BBCB	
CN(C=C1C(=O)OC(C)(C)OC1=O)CCCN	3850955	CBEOGFABOWLYCI-UHFFFAOYSA-N	242.275	-0.013	10	40	BBCB	biogenic
CS(=O)(=O)c1c(O)cc(O)nc1O	217771470	NNYHCKJQKKMQNR-UHFFFAOYSA-N	205.191	-0.398	10	40	BBCB	
[N-]=[N+]=NC[C@@H]1O[C@H](O)[C@H](O)[C@@H](N=[N+]=[N-])[C@H]1O	257346471	IWIPLQNGULKODP-XKTQNOIPSA-N	230.184	-0.585	10	40	BBCB	
[N-]=[N+]=NC[C@@H]1O[C@H](O)[C@H](O)[C@@H](N=[N+]=[N-])[C@@H]1O	257346472	IWIPLQNGULKODP-YJRYQGEOSA-N	230.184	-0.585	10	40	BBCB	
CN/C=C1/C(=O)NC(=O)N(Cc2ccco2)C1=O	408547098	VVTOBZPCCXARML-YVMONPNESA-N	249.226	-0.039	10	40	BBCB	
CN(C)c1nc(N(C)C)nc(N(C)C=O)n1	1613992	ZCVQWJNGQNVZRH-UHFFFAOYSA-N	224.268	-0.404	10	40	BBCB	
CN1CCN(/N=N/c2[nH]cnc2C(N)=O)CC1	25185603	ULFHEWRWONOOJR-BUHFOSPRSA-N	237.267	-0.245	10	40	BBCB	
CCNC=C1C(=O)N(C)C(=O)N(C)C1=O	6190954	UYFWDJACDMZHBE-UHFFFAOYSA-N	211.221	-0.470	10	40	BBCB	
Nc1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	31775940	OXOSPTCJEOYVSL-NXEZZACHSA-N	242.300	-0.161	10	40	BBCB	
COC1=C([C@@H](C)O)C=N[S@](C)(=O)=C1	218808657	KYBFEAASDUQKQD-CAAJLBCPSA-N	203.263	-0.017	10	40	BBCB	
O=C(N[C@@H](CO)C(=O)O)c1cccc(O)c1O	901977	VDTYHTVHFIIEIL-LURJTMIESA-N	241.199	-0.727	10	40	BBCB	biogenic,in-vivo
O=C1c2ccccc2NC12NNC(=S)NN2	1508750	SQVUCLFGOGFWRI-UHFFFAOYSA-N	235.272	-0.565	10	40	BBCB	
Nc1nonc1/N=N/C1([N+](=O)[O-])COCOC1	15218658	SGXJKFLEDMOLHF-DHZHZOJOSA-N	244.167	-0.287	10	40	BBCB	
CC1(C)O[C@H]2[C@H](O)[C@H](CN=[N+]=[N-])O[C@@]2(CO)O1	77272015	ONUPUTISMDMKFY-XQXXSGGOSA-N	245.235	-0.104	10	40	BBCB	in-vitro
CCOC(=O)[C@H](/N=N\c1nnn[nH]1)C(C)=O	104131525	CKVZNOVMUMOYLX-RTMNIEFYSA-N	226.196	-0.196	10	40	BBCB	
O=C1NC(=O)C(=Cc2ccncc2)C(=O)N1	15953407	HUPODFHCNLKIGW-UHFFFAOYSA-N	217.184	-0.169	10	40	BBCB	
CCC(=O)[C@@H](C)C(=O)C(=O)C(=O)OC	102969588	QXEONMGGBQKFDY-RXMQYKEDSA-N	200.190	-0.087	10	40	BBCB	
Nc1ccccc1NC=C1C(=O)NC(=O)NC1=O	6045439	UZWDYERSXPFDLN-UHFFFAOYSA-N	246.226	-0.069	10	40	BBCB	
CCOC(=O)C(=[N+]=[N-])C(=O)c1csnn1	4946438	APPJASIZYUCELT-UHFFFAOYSA-N	226.217	-0.045	10	40	BBCB	
CCOC(=O)CN/N=N\c1n[nH]cc1C(N)=O	104128234	JWSKNQGPPHOOAR-UHFFFAOYSA-N	240.223	-0.340	10	40	BBCB	
Nc1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1	31775942	OXOSPTCJEOYVSL-VHSXEESVSA-N	242.300	-0.161	10	40	BBCB	
N=C(N)NC(=N)NCc1ccc(N)cc1	1772714971	LKOZCPLGVMQJCW-UHFFFAOYSA-N	206.253	-0.224	10	40	BBCB	
Nc1nc(/[N+]([O-])=N/c2nnc(N)[nH]2)n[nH]1	16382819	NEUDVQGJZYASGZ-YPKPFQOOSA-N	210.161	-0.987	10	40	BBCB	
C[n+]1ccc([C@]2(C)NC(=O)NC2=O)cc1	57218578	ALMUHJCRDANSSK-JTQLQIEISA-O	206.225	-0.434	10	40	BBCB	in-vitro
C1CN(/N=N\N2CCOCC2)CCO1	100499108	MCDKUJUVZJDREQ-KTKRTIGZSA-N	200.242	-0.067	10	40	BBCB	
CCOC(=O)CC1(C)NNC(=S)NN1	204806	ZAQNDIWLVBYWHF-UHFFFAOYSA-N	218.282	-0.857	10	40	BBCB	
[N-]=[N+]=NC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](N=[N+]=[N-])[C@@H]1O	4532533	IWIPLQNGULKODP-FDROIEKHSA-N	230.184	-0.585	10	40	BBCB	
N[C@H]1C(=O)NN(c2ccc([N+](=O)[O-])cc2)C1=O	222552601	BQLCZXKFPFHMST-ZETCQYMHSA-N	236.187	-0.700	10	40	BBCB	
O=C1Nc2ccccc2C12NNC(=S)NN2	163489	CFBIQZQTWFHAJS-UHFFFAOYSA-N	235.272	-0.722	10	40	BBCB	
CCC(=O)[C@H](C)C(=O)C(=O)C(=O)OC	102969591	QXEONMGGBQKFDY-YFKPBYRVSA-N	200.190	-0.087	10	40	BBCB	
O=C1NC(=S)S/C1=C\NCCO	584905803	ZDCKWMJGILTPMC-ARJAWSKDSA-N	204.276	-0.442	10	40	BBCB	
N=c1c(C(N)=O)c[nH]n1-c1ccc(N)cc1	103105162	BGCJMDWSRMQHKU-UHFFFAOYSA-N	217.232	-0.034	10	40	BBCB	
Nc1ccccc1N[C@H]1CS(=O)(=O)C[C@@H]1O	217416498	JVEXZFKMIADUCP-UWVGGRQHSA-N	242.300	-0.161	10	40	BBCB	
O=C(O)CNC(=O)CN1C(=O)CSC1=S	6550500	BZOLOXRGTMTFBZ-UHFFFAOYSA-N	248.285	-0.953	10	40	BBCB	
C1CN(/N=N/N2CCOCC2)CCO1	1670592	MCDKUJUVZJDREQ-MDZDMXLPSA-N	200.242	-0.067	10	40	BBCB	
O=C1NC(=O)C(=Cc2ccc(O)cc2O)C(=O)N1	5455961	XGRANFKYXNDTDO-UHFFFAOYSA-N	248.194	-0.153	10	40	BBCB	
COC1=C([C@H](C)O)C=N[S@@](C)(=O)=C1	218808745	KYBFEAASDUQKQD-IYQDAUBNSA-N	203.263	-0.017	10	40	BBCB	
Nc1nonc1/N=[N+](/[O-])c1nonc1N	12428225	PXKYRJUTZOXSOW-KPKJPENVSA-N	212.129	-0.457	10	40	BBCB	
CCOC(=O)NC=C1C(=O)NC(=S)NC1=O	6646009	MORFNVMRJJJWDJ-UHFFFAOYSA-N	243.244	-0.853	10	40	BBCB	
N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1	2015034	QXWYKJLNLSIPIN-YUMQZZPRSA-N	213.189	-0.457	10	40	BBCB	in-vitro
CC1(C)[C@@H]2CC[C@]1(C(=O)NCCN)C(=O)C2=O	103697756	BLIOHDIALVSYPF-JMCQJSRRSA-N	238.287	-0.364	10	40	BBCB	
[N-]=[N+]=NC[C@@H]1O[C@H](O)[C@H](O)[C@H](N=[N+]=[N-])[C@H]1O	257346473	IWIPLQNGULKODP-ZSNZIGRDSA-N	230.184	-0.585	10	40	BBCB	
[N-]=[N+]=NC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](N=[N+]=[N-])[C@H]1O	4532532	IWIPLQNGULKODP-GKFJPSPNSA-N	230.184	-0.585	10	40	BBCB	
CC1=NNC(=O)/C1=C\NN1CCOCC1	15988071	ZIPWGNBHDJTKKA-VURMDHGXSA-N	210.237	-0.787	10	40	BBCB	
CC1(C)CC2(CCO1)NNC(=S)NN2	236560	YTZZTCOGINGDCC-UHFFFAOYSA-N	216.310	-0.241	10	40	BBCB	
COC1=C(C(=O)O)C=N[S@@](C)(=O)=C1	218803516	ROSYUSRQNJJLAN-ZDUSSCGKSA-N	203.219	-0.313	10	40	BBCB	
CC(=O)NC1(N)C(=O)c2ccccc2C1=O	226297399	JFCLSFAPGZQWTP-UHFFFAOYSA-N	218.212	-0.143	10	40	BBCB	
CCN1C(=O)C(=CN)C(=O)N(CC)C1=O	16035274	QKKMHRQFJRJFDC-UHFFFAOYSA-N	211.221	-0.340	10	40	BBCB	
CC1(C)[C@H]2CC[C@]1(C(=O)NCCN)C(=O)C2=O	103697760	BLIOHDIALVSYPF-JVXZTZIISA-N	238.287	-0.364	10	40	BBCB	
Nc1ccccc1N[C@H]1CS(=O)(=O)C[C@H]1O	217416649	JVEXZFKMIADUCP-VHSXEESVSA-N	242.300	-0.161	10	40	BBCB	
CC1(C)[C@H]2CC[C@@]1(C(=O)NCCN)C(=O)C2=O	103697767	BLIOHDIALVSYPF-MADCSZMMSA-N	238.287	-0.364	10	40	BBCB	
O=C1NNC(=O)C1C(=O)Nc1ccccc1	1587047	GZHUGOSPQDTURV-UHFFFAOYSA-N	219.200	-0.598	10	40	BBCB	
Nc1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	31775934	OXOSPTCJEOYVSL-ZJUUUORDSA-N	242.300	-0.161	10	40	BBCB