smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(C=C2C(=O)NC(=S)NC2=O)o1	313605	FDJITQVURLAAHX-UHFFFAOYSA-N	236.252	0.502	10	40	BCCB	
Nc1ccc(CCS(N)(=O)=O)cc1	3218612	JLKZULIGZMBTPN-UHFFFAOYSA-N	200.263	0.100	10	40	BCCB	
CN(C)c1ccc(CNCCOCCO)cc1	6356917	KRDWUJBCKNRKCZ-UHFFFAOYSA-N	238.331	0.851	10	40	BCCB	
OCCS/N=N\c1nc2c(O)ncnc2[nH]1	104368871	RLGCLJCDVRKKQA-SEYXRHQNSA-N	240.248	0.783	10	40	BCCB	
COc1cccc([C@H](N)CC(=O)O)c1O	2586163	PXLUHZRAMGUZRP-SSDOTTSWSA-N	211.217	0.875	10	40	BCCB	
COc1ccc([C@@H]2CC(=O)NC(=N)N2)c(O)c1	5492558	GXXQEWSSAPJDJM-QMMMGPOBSA-N	235.243	0.486	10	40	BCCB	
CCOC(=O)[C@H](N)Cc1ccc(O)c(O)c1	58124699	NULMGOSOSZBEQL-MRVPVSSYSA-N	225.244	0.531	10	40	BCCB	
CC1(C)[C@@]2(C)CC[C@]1(C(N)=O)C(=O)C2=O	2666492	AIIWBFBLBSNDKB-WDEREUQCSA-N	209.245	0.436	10	40	BCCB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-]	101270452	XPHQCGACMYIDJE-LURJTMIESA-N	213.237	0.769	10	40	BCCB	
COc1ccc(-n2nnnc2CNC(C)=O)cc1	10591672	RNNLTFSYROSTRQ-UHFFFAOYSA-N	247.258	0.307	10	40	BCCB	
CCCOC1=C([C@@H](C)O)C=N[S@@](C)(=O)=C1	218809283	RIGNWEDZGLNEEU-GLEZIHRCSA-N	231.317	0.764	10	40	BCCB	
COCc1cc(O)n2ncc(C(=O)OC)c2n1	4629798	FPRSYDKFFJDFAP-UHFFFAOYSA-N	237.215	0.368	10	40	BCCB	
NC(=O)C1=NN(c2ccccc2)C(=O)C1	4731368	SPFXLCCBWAJCHQ-UHFFFAOYSA-N	203.201	0.265	10	40	BCCB	
Cc1cc(O)ccc1NS(=O)(=O)N(C)C	45929451	WWXDYWDYEXDFPR-UHFFFAOYSA-N	230.289	0.919	10	40	BCCB	
O=C(O)c1cc(O)c(O)c2c1CCC2=O	15021967	SVQPYDSJBWIOJK-UHFFFAOYSA-N	208.169	0.925	10	40	BCCB	in-vitro
COC(=O)C1=C(C)NC(=O)/C1=C\N(C)C	29763437	KICJMJFFJNGVOV-ALCCZGGFSA-N	210.233	0.009	10	40	BCCB	
Nc1ccc(OCc2nc(N)cc(=O)[nH]2)cc1	82546369	ZNLPWVQFEOOLQA-UHFFFAOYSA-N	232.243	0.513	10	40	BCCB	
OC[C@@H](O)[C@H]1O[C@H]2C[C@@H]1Nc1ccccc1N2	4661764	FZQKDSYPGNPYFV-USZNOCQGSA-N	236.271	0.361	10	40	BCCB	
O=C1N=C(NCCO)S/C1=C\c1ccco1	256055441	HBWKRVWMSODIDY-VURMDHGXSA-N	238.268	0.832	10	40	BCCB	
COc1cccc([C@@H](N)CC(=O)O)c1O	8022232	PXLUHZRAMGUZRP-ZETCQYMHSA-N	211.217	0.875	10	40	BCCB	
CCOC(=O)CC(=O)C(=O)CC(=O)OCC	1708499	RMJADBFOZDJRAI-UHFFFAOYSA-N	230.216	0.031	10	40	BCCB	
CN(C)C[C@H](O)COc1ccc(N)cc1	36670084	BOYVZXJHUROLHZ-JTQLQIEISA-N	210.277	0.570	10	40	BCCB	in-vitro
COC(=O)CN1C(=O)CSC1=S	4041543	IQPKPVIMMTUWNT-UHFFFAOYSA-N	205.260	0.020	10	40	BCCB	in-vitro
CCOC1=C([C@H](C)O)C=N[S@@](C)(=O)=C1	218809087	BHOYPWDOKMLODG-WJWGPLDTSA-N	217.290	0.374	10	40	BCCB	
CN(C)C(=O)[C@]12CC[C@H](C(=O)C1=O)C2(C)C	101103899	GTTKSLQCPGBFDN-KRTXAFLBSA-N	223.272	0.649	10	40	BCCB	
CCOC(=O)[C@@H]1SC(=S)N(C)C1=O	2022810	JXNHRDXQVUHTHP-SCSAIBSYSA-N	219.287	0.408	10	40	BCCB	
CN(C)c1ccc([C@H]2CC(=O)N=C(N)N2)cc1	20134711	NPWXPHBVSGSTBB-SNVBAGLBSA-N	232.287	0.628	10	40	BCCB	
CN1C(=O)/C(=C/c2ccccc2)C(=O)NC1=S	408913173	SZPNYWUMBOXQHP-VQHVLOKHSA-N	246.291	0.943	10	40	BCCB	
O=C(O)CNC(=O)/C=C/c1ccc(O)c(O)c1	1575233	ADSZIGUFCCRNIO-DUXPYHPUSA-N	237.211	0.312	10	40	BCCB	
O=Cc1ccc(O)c(CN2CCOCC2)c1O	14980180	ZKCRXTHOKDPMQE-UHFFFAOYSA-N	237.255	0.743	10	40	BCCB	
NC(=O)[C@H](N=Nc1ccccc1)NC=O	299888823	YWZDECAURFQCSL-VIFPVBQESA-N	206.205	0.328	10	40	BCCB	
Nc1ccc(OCC(=O)NC2CC2)cc1	20155141	KNMYPKRATKJDDV-UHFFFAOYSA-N	206.245	0.926	10	40	BCCB	
C=CC(=O)NCCc1ccc(O)c(O)c1	39096608	XNBSIDRUUSNPGM-UHFFFAOYSA-N	207.229	0.943	10	40	BCCB	
N[C@@H](Cc1ccc(O)c(O)c1F)C(=O)O	6091741	AIDLBEYXQMVQQH-YFKPBYRVSA-N	215.180	0.191	10	40	BCCB	
CC(=O)NC1(N(C)C)C(=O)c2ccccc2C1=O	256054759	XPRQOWXOMBCJIQ-UHFFFAOYSA-N	246.266	0.460	10	40	BCCB	
CCO/C=C\C=C1C(=O)N(C)C(=O)N(C)C1=O	5438366	WGNHZXUOGBCQOM-ALCCZGGFSA-N	238.243	0.513	10	40	BCCB	
CN(C)c1ccc(/C=C2/NC(=O)CNC2=O)cc1	4052028	NJOBTQSARDZBCE-YRNVUSSQSA-N	245.282	0.340	10	40	BCCB	
[O-][N+](=Nc1cc[n+]([O-])cc1)c1cc[n+]([O-])cc1	104233575	KJBJTNIKLCZBAG-UHFFFAOYSA-N	232.199	0.879	10	40	BCCB	
C[N+](C)(C)C[C@H](O)c1ccc(O)c(O)c1	1691179	KOCLPWNIIAMDIN-NSHDSACASA-O	212.269	0.837	10	40	BCCB	in-vitro
COC(=O)CC[C@]1(OC)C=C[C@@H](OC)O1	196388318	VJVSWRCPZLEYMR-VHSXEESVSA-N	216.233	0.841	10	40	BCCB	
Cc1nonc1/N=[N+](\[O-])c1nonc1C	5361150	XWPOTAUZSXNYQE-GHXNOFRVSA-N	210.153	0.995	10	40	BCCB	
NCc1ccc(N2CCS(=O)(=O)CC2)cc1	34977879	LAHOLYHJERNVHG-UHFFFAOYSA-N	240.328	0.380	10	40	BCCB	in-vitro
C[S@](=O)CC(=O)c1ccsc1N	96190536	SYWWVNOTZRDRJR-GFCCVEGCSA-N	203.288	0.892	10	40	BCCB	
CCOC(=O)C(=[N+]=[N-])C(=O)COc1ccccc1	4706260	URMHJOVHUTUYOA-UHFFFAOYSA-N	248.238	0.868	10	40	BCCB	
CO[C@H]1OC[C@@H](N=[N+]=[N-])[C@H](OC)[C@H]1O	5063329	YHJLNJCNJOILHG-JWXFUTCRSA-N	203.198	0.044	10	40	BCCB	
[N-]=[N+]=CC(=O)CCN1C(=O)c2ccccc2C1=O	4763088	GHGVDCYDUFUJIN-UHFFFAOYSA-N	243.222	0.542	10	40	BCCB	
N=C(N)N1CCN(c2ccc3c(c2)OCO3)CC1	4240648	LUUHOQJXKWMTSU-UHFFFAOYSA-N	248.286	0.431	10	40	BCCB	
CC(=O)[C@@H]1C(=O)c2ccc(C(=O)O)cc2C1=O	100845053	TXHAJMMVTMYFCO-SECBINFHSA-N	232.191	0.969	10	40	BCCB	
CC(=O)NCc1ccc2c(c1O)OCO2	261828485	PRAISOLGMQPUDG-UHFFFAOYSA-N	209.201	0.757	10	40	BCCB	
CC(=O)C(=O)[C@@]12CC[C@@H](O1)[C@H]1COC(=O)[C@]12C	101025567	AJIHNNVFCAPNDV-VZJNWSLWSA-N	238.239	0.255	10	40	BCCB	
OC[C@@H](O)[C@H]1O[C@@H]2C[C@@H]1Nc1ccccc1N2	102921458	FZQKDSYPGNPYFV-QCNOEVLYSA-N	236.271	0.361	10	40	BCCB	
CN(C)c1ccc([C@H]2N=C(N)NC(=S)N2)cc1	34926940	HMGWZUUFYNHQIA-VIFPVBQESA-N	249.343	0.544	10	40	BCCB	
COC(OC)[C@@]1(OC)C=C[C@@H](OC)O1	4994189	GBNDEYSVQZWALX-IONNQARKSA-N	204.222	0.507	10	40	BCCB	in-vitro
CN(C)c1ccc([C@@H]2NCCC(=O)N2)cc1	209614110	DVMXVSXECILKLF-GFCCVEGCSA-N	219.288	0.861	10	40	BCCB	
Nc1ccc(NC(=O)c2nc[nH]c2C(=O)O)cc1	2505907	HQARDVLSJLCFBA-UHFFFAOYSA-N	246.226	0.942	10	40	BCCB	
CCOC(=O)[C@@](C)(/N=N\c1nnn[nH]1)C(C)=O	104167734	KFBAKZZREFWIPD-ILETWAPCSA-N	240.223	0.194	10	40	BCCB	
O=C1NC(=S)N=C(O)C1=Cc1ccc[nH]1	16046165	LOHFYOBMBSOJHI-UHFFFAOYSA-N	221.241	0.769	10	40	BCCB	
CCCCCCNC(=O)CNC(=O)C=[N+]=[N-]	5639695	FRKDMCXGJILNPK-UHFFFAOYSA-N	226.280	0.100	10	40	BCCB	
COCCCNC(=O)COc1ccc(N)cc1	20155115	LAGQXEQJSBPAGW-UHFFFAOYSA-N	238.287	0.800	10	40	BCCB	
CCN1C(=O)/C(=C/NCC(=O)O)SC1=S	618255314	WRLYIBQKWVNFEH-HYXAFXHYSA-N	246.313	0.382	10	40	BCCB	
COc1ccc(N2CCN(C)[C@H](C(N)=O)C2)cc1	248136137	OROSNQLBBZJTBZ-LBPRGKRZSA-N	249.314	0.301	10	40	BCCB	
COCCCN1C(=O)CSC1=S	11692214	BCONLNBZZYDHNS-UHFFFAOYSA-N	205.304	0.883	10	40	BCCB	
CCOC(=O)CC(=O)COCCN=[N+]=[N-]	22058732	KTVPZBURNBMJNW-UHFFFAOYSA-N	215.209	0.836	10	40	BCCB	in-vitro
COC(=O)[C@@H](Cc1ccc(N)cc1)NC(C)=O	136298751	DNSLMVHBZCGJNH-LLVKDONJSA-N	236.271	0.489	10	40	BCCB	
C[C@H]1N[C@H](C(=O)O)Cc2cc(O)c(O)cc21	5158941	DMJYNLHZLIZUQE-XRGYYRRGSA-N	223.228	0.758	10	40	BCCB	biogenic
Nc1ccc(Cc2ncc(C(=O)O)c(=O)[nH]2)cc1	225008159	YYPAWPCBLFJFEL-UHFFFAOYSA-N	245.238	0.641	10	40	BCCB	
CC(C)CNC=C1C(=O)OC(C)(C)OC1=O	100361456	OKZKRTYSJDSQQO-UHFFFAOYSA-N	227.260	0.952	10	40	BCCB	
CS(=O)(=O)Nc1ccc(O)cc1C(=O)O	42431760	BHMXDAMTDRRCKQ-UHFFFAOYSA-N	231.229	0.462	10	40	BCCB	
Cc1cccnc1NC=C1C(=O)NC(=O)NC1=O	10272051	JDMIKUJIRAVNLH-UHFFFAOYSA-N	246.226	0.052	10	40	BCCB	
CCOC(=O)C1=C(C)NC(=O)/C1=C\N(C)C	100916858	QXTQHUXJQPXGTP-VURMDHGXSA-N	224.260	0.399	10	40	BCCB	
CCN1CCN(C(=O)Cc2ccc(N)cc2)CC1	20185645	FZSDTJTUOMPSNU-UHFFFAOYSA-N	247.342	0.975	10	40	BCCB	
O=C1NC(=S)N/C1=C\c1ccc(O)c(O)c1	102124929	OSTLJEUWXFTSSU-UTCJRWHESA-N	236.252	0.443	10	40	BCCB	
COC(=O)/C=C1/SC(/C=C(\C)N)=NC1=O	104268687	BIVXXDPKAIFBLI-GGWOSOGESA-N	226.257	0.578	10	40	BCCB	
NC(=O)c1ccn(-c2ccc(N)cc2)n1	12396249	HUVPQDVSCAXAFC-UHFFFAOYSA-N	202.217	0.553	10	40	BCCB	in-vitro
COc1ccc(N(CCO)CCO)cc1	1680285	RFPQEJLNGOULDC-UHFFFAOYSA-N	211.261	0.486	10	40	BCCB	
CCOC1=C([C@H](C)O)C=N[S@](C)(=O)=C1	218809178	BHOYPWDOKMLODG-JKYUHCHBSA-N	217.290	0.374	10	40	BCCB	
COc1cc(N)c2c(c1O)CN(C)CC2	1719193	QHVLVXNKFNSWOQ-UHFFFAOYSA-N	208.261	0.971	10	40	BCCB	
CCOC(=O)[C@@H]1SC(=S)NC1=O	12505836	ZDQRTEMDYIZKBX-GSVOUGTGSA-N	205.260	0.066	10	40	BCCB	
Nc1ccc(OC[C@H](O)C[n+]2ccccc2)cc1	28256	LOIDWKJXUZHERA-CYBMUJFWSA-N	245.302	0.996	10	40	BCCB	
CC(C)NC=C1C(=O)OC(C)(C)OC1=O	100361462	ZEPVUUJETZDSHH-UHFFFAOYSA-N	213.233	0.704	10	40	BCCB	
COC(=O)/C(=C(/C)N)c1cc(O)ccc1O	334160771	MDDKQHNHZWMXSQ-POHAHGRESA-N	223.228	0.961	10	40	BCCB	
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2=O	2708105	VQHWAOZYKVGMQX-WKEGUHRASA-N	246.284	0.449	10	40	BCCB	
Cc1ccc([C@H]2OC(=O)C(=O)C2=O)cc1	5567472	OKEFWSQIRMCREF-SNVBAGLBSA-N	204.181	0.731	10	40	BCCB	
COC(=O)c1cn(-c2ccc(N)cc2)nn1	20282846	KRTYKWWVPCSZFP-UHFFFAOYSA-N	218.216	0.636	10	40	BCCB	
[N-]=[N+]=CC(=O)CNC(=S)Nc1ccccc1	5484374	JWWBLYGOIIANAO-UHFFFAOYSA-N	234.284	0.843	10	40	BCCB	
CCCOC1=C(C(=O)O)C=N[S@](C)(=O)=C1	218803937	ARAXAONXAKINBK-OAHLLOKOSA-N	231.273	0.468	10	40	BCCB	
NC(=O)[C@@H](N=Nc1ccccc1)NC=O	299888822	YWZDECAURFQCSL-SECBINFHSA-N	206.205	0.328	10	40	BCCB	
COc1ccc(/N=N/S(=O)(=O)O)cn1	18007407	ZYRSUIXMNZGBQF-CMDGGOBGSA-N	217.206	0.977	10	40	BCCB	
CC1=NNC(=O)/C1=C\NCc1cccnc1	100151389	LCRHZSROPJJLDP-YFHOEESVSA-N	216.244	0.561	10	40	BCCB	
CN1C(=O)C(=Cc2cccnc2)C(=O)N(C)C1=O	4794797	JXXKEAALXYOFCD-UHFFFAOYSA-N	245.238	0.515	10	40	BCCB	
CN(C)c1ccc2c(c1)N(C)C(=O)[C@@H]2N	100550744	WUKZHODWLDCYMK-SNVBAGLBSA-N	205.261	0.729	10	40	BCCB	
Nc1ccc(-n2cnc3c(=O)[nH]c(N)nc32)cc1	1745645	PYHONUSZEPZJSQ-UHFFFAOYSA-N	242.242	0.273	10	40	BCCB	
CC(=O)C(=O)[C@]12CC[C@H](O1)[C@H]1COC(=O)[C@@]12C	4087840	AJIHNNVFCAPNDV-FCMYFTRRSA-N	238.239	0.255	10	40	BCCB	
NC1=N[C@@H](c2ccccc2O)CC(=O)N1	1565987	HQHBJXFCDYOXQG-SSDOTTSWSA-N	205.217	0.268	10	40	BCCB	
N=C1NC(=O)C[C@@H](c2ccccc2O)N1	5492553	HQHBJXFCDYOXQG-ZETCQYMHSA-N	205.217	0.478	10	40	BCCB	
CC(C)[C@H](C(=O)O)N1C(=O)CSC1=S	1870909	CAFMKIQOSYUXLI-ZCFIWIBFSA-N	233.314	0.956	10	40	BCCB	
CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2=O	100488152	VQHWAOZYKVGMQX-LDWIPMOCSA-N	246.284	0.449	10	40	BCCB	
C[C@H]1SC(=S)N(CCC(=O)O)C1=O	4745882	AXJBXMCGSULBJF-SCSAIBSYSA-N	219.287	0.710	10	40	BCCB	
Nc1ccc(CN2CCNC(=O)C2)cc1	21959717	BUNVABGTOMIXBC-UHFFFAOYSA-N	205.261	0.201	10	40	BCCB	
Cn1ccnc1C(=O)NCc1ccc(O)c(O)c1	75094025	NXFMQDBAPFQYPE-UHFFFAOYSA-N	247.254	0.761	10	40	BCCB	
CN(C)Cc1cc(CN)cc(CN(C)C)c1O	575419564	RJFMJUBORYJNDY-UHFFFAOYSA-N	237.347	0.974	10	40	BCCB	
CN(C)c1ccc(CNCCNCCO)cc1	22076649	MLXGUTQIPGJYFE-UHFFFAOYSA-N	237.347	0.424	10	40	BCCB	
CO[C@H]1C=C[C@@](CCC(N)=O)(OC)O1	217700915	JXINIDFYKYNDIX-BDAKNGLRSA-N	201.222	0.154	10	40	BCCB	
O=C(O)[C@@H]1CS[C@H](c2cccc(O)c2O)N1	53459	WNYPXOJDKRDVNY-IMTBSYHQSA-N	241.268	0.886	10	40	BCCB	
CNc1nonc1/N=[N+](\[O-])C(C)(C)[N+](=O)[O-]	67197394	WMRBYTVPEXQIAJ-FLIBITNWSA-N	230.184	0.718	10	40	BCCB	
Nc1ccc(NC(=O)/C=C\C(=O)O)cc1	39894849	TYNXYWZQXWAHRJ-WAYWQWQTSA-N	206.201	0.848	10	40	BCCB	
C[C@@]1(c2ccccc2O)NC(=O)NC1=O	2046046	FMDGIPFQYDFAQT-JTQLQIEISA-N	206.201	0.447	10	40	BCCB	
CN(C)CCNC(=O)Cc1ccc(N)cc1	20185639	FVHWBMZISVEMJQ-UHFFFAOYSA-N	221.304	0.489	10	40	BCCB	in-vitro
COC(=O)/C=C1\SC(/C=C(/C)N)=NC1=O	16952409	BIVXXDPKAIFBLI-GLIMQPGKSA-N	226.257	0.578	10	40	BCCB	
CC1(C)CS(=O)(=O)CC(C)(C)C(=O)C1=O	1729224	IPNVHWMQWHXLGZ-UHFFFAOYSA-N	232.301	0.605	10	40	BCCB	
CN(C)S(=O)(=O)Nc1ccc(O)cc1	20258045	YDNATCPHBPZOME-UHFFFAOYSA-N	216.262	0.611	10	40	BCCB	
COC(=O)[C@H]1Cc2ccc(O)c(O)c2CN1	39098581	VFJREVQWUPYWAR-MRVPVSSYSA-N	223.228	0.285	10	40	BCCB	
COc1ccc2c(c1)[C@@H](O)[C@H](N)CN2C	84772725	VJESFHFBGDPNDZ-MWLCHTKSSA-N	208.261	0.506	10	40	BCCB	
COc1ccc(N2CCN(C(=O)CN)CC2)cc1	7275590	GAWKBFPKAJYCNB-UHFFFAOYSA-N	249.314	0.303	10	40	BCCB	
OC[C@@H](O)[C@H]1O[C@@H]2C[C@H]1Nc1ccccc1N2	5593961	FZQKDSYPGNPYFV-KKOKHZNYSA-N	236.271	0.361	10	40	BCCB	
Oc1ccc(F)cc1CN1CCNCC1	71464734	NSSSZELRKPCQFQ-UHFFFAOYSA-N	210.252	0.937	10	40	BCCB	
[N-]=[N+]=CC(=O)c1ccc(C(=O)C=[N+]=[N-])cc1	4727057	QMRIDGVVNHRMLG-UHFFFAOYSA-N	214.184	0.653	10	40	BCCB	
CCC[C@H](C)C=C1C(=O)NC(=S)NC1=O	6274325	NABGTMGUXZHIMT-LURJTMIESA-N	226.301	0.880	10	40	BCCB	
CCOC(=O)[C@](C)(/N=N/c1nnn[nH]1)C(C)=O	104167731	KFBAKZZREFWIPD-WLDSJTMESA-N	240.223	0.194	10	40	BCCB	
COC(=O)c1[nH]cnc1/N=N\N(C)CCO	104073809	NJOLHMNSGBBZOV-QXMHVHEDSA-N	227.224	0.119	10	40	BCCB	
COc1ccc([C@H]2CC(=O)NC(N)=N2)c(O)c1	1565991	GXXQEWSSAPJDJM-MRVPVSSYSA-N	235.243	0.277	10	40	BCCB	
CN1CCN(c2ccc(N)cc2)CC1=O	19726787	FBRZMCMDPQEDBX-UHFFFAOYSA-N	205.261	0.547	10	40	BCCB	
C[C@H](C(=O)C=[N+]=[N-])N1C(=O)c2ccccc2C1=O	4843848	SZOWTJZPCHLEFJ-SSDOTTSWSA-N	243.222	0.541	10	40	BCCB	
CCc1[nH]nc(C(N)=O)c1/N=N/N(C)C	18192150	ITDFAZXRTGZMBY-OUKQBFOZSA-N	210.241	0.631	10	40	BCCB	
CC(=O)N1CCN(c2ccc(CN)cc2)CC1	19680087	LIDWNGSETOOUBS-UHFFFAOYSA-N	233.315	0.814	10	40	BCCB	in-vitro
CC(=O)[C@H]1C(=O)c2ccc(C(=O)O)cc2C1=O	100845054	TXHAJMMVTMYFCO-VIFPVBQESA-N	232.191	0.969	10	40	BCCB	
O=C1N=C(O)/C(=C\c2ccc[nH]2)C(=O)N1	9044113	PIQVFMMKNFBHKA-UHFFFAOYSA-N	205.173	0.604	10	40	BCCB	
COCCNCc1cc(C(=O)OC)ccc1O	96530253	UNGUPRBFDDDEBF-UHFFFAOYSA-N	239.271	0.915	10	40	BCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccccc1	17195940	HXBBOMISRZLMIX-UHFFFAOYSA-N	247.279	0.513	10	40	BCCB	
O=C(O)[C@H]1CS[C@@H](c2cccc(O)c2O)N1	53456	WNYPXOJDKRDVNY-MUWHJKNJSA-N	241.268	0.886	10	40	BCCB	
NCc1cc(=O)oc2cc(O)c(O)cc12	39096612	JCISGGGXFVAERE-UHFFFAOYSA-N	207.185	0.663	10	40	BCCB	
Cn1cccc1/C=C1/N=C(S)NC1=O	33480096	YJRCBLWBMXVSAH-FNORWQNLSA-N	207.258	0.782	10	40	BCCB	
CCCOC1=C([C@H](C)O)C=N[S@](C)(=O)=C1	218809496	RIGNWEDZGLNEEU-VXJOIVPMSA-N	231.317	0.764	10	40	BCCB	
NC(=O)CCC(=O)Nc1ccc(N)cc1	96191907	BQZMJLXZVYHCSI-UHFFFAOYSA-N	207.233	0.473	10	40	BCCB	
COCCNS(=O)(=O)Cc1ccc(N)cc1	21507737	MIYUIXKCFHNHRO-UHFFFAOYSA-N	244.316	0.335	10	40	BCCB	
CNN(C)/N=N\c1ccc(C(N)=O)cc1	104196685	ORGNCJARZXWIFU-SEYXRHQNSA-N	207.237	0.850	10	40	BCCB	
CC[C@H](C(=O)O)N1C(=O)CSC1=S	1239572	NNQBLGBOIVVEBX-SCSAIBSYSA-N	219.287	0.710	10	40	BCCB	
CNC(=O)[C@H]1CN(c2ccc(OC)cc2)CCN1	72343575	MTNLUCLVIKZFNJ-GFCCVEGCSA-N	249.314	0.219	10	40	BCCB	
COCCNC(=O)Cc1ccc(N)cc1	20154924	DEGJJFIWFQLAAM-UHFFFAOYSA-N	208.261	0.574	10	40	BCCB	in-vitro
CN(C)c1ccc([C@@H]2C[C@@H](N)NN2)cc1	96126001	IYMQPNUPKSZZTA-QWRGUYRKSA-N	206.293	0.576	10	40	BCCB	
COC(=O)/C=C1\SC(/C=C(\C)N)=NC1=O	104268693	BIVXXDPKAIFBLI-UZNMPDEFSA-N	226.257	0.578	10	40	BCCB	
N[C@H](Cc1cc(O)c(O)cc1F)C(=O)O	6524182	PAXWQORCRCBOCU-ZCFIWIBFSA-N	215.180	0.191	10	40	BCCB	in-vitro
CC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O	13351417	RGCLHVKCJVVHLN-QMMMGPOBSA-N	239.227	0.230	10	40	BCCB	
COCC1=NNC(=O)/C1=C\NCc1ccccn1	17820748	RPUGWMHSSYXVHO-YFHOEESVSA-N	246.270	0.187	10	40	BCCB	
COC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1	38175059	NJDBUIWQZVNVNW-UHFFFAOYSA-N	213.145	0.793	10	40	BCCB	
[N-]=[N+]=CC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1	12320998	DSAQLUIATPCBKI-UHFFFAOYSA-N	248.198	0.194	10	40	BCCB	
CN(C)c1cc[n+](C(=O)N2CCOCC2)cc1	263631	IGBQZNGPQFNIJH-UHFFFAOYSA-N	236.295	0.340	10	40	BCCB	
N[C@H](CC(=O)O)c1cc([N+](=O)[O-])ccc1O	44196810	IJKSMKKCCLPWNS-SSDOTTSWSA-N	226.188	0.775	10	40	BCCB	
CCC(=O)NC1(OC)C(=O)c2ccccc2C1=O	256052078	LVGROCWSNAXIJK-UHFFFAOYSA-N	247.250	0.935	10	40	BCCB	
CCOC(=O)C(=O)C(=O)CC(=O)CC(C)C	104362793	DFVFAWYBDJQAQG-UHFFFAOYSA-N	228.244	0.693	10	40	BCCB	
CN(C)/C=C1/C=C(/C=C2/C=CC(=O)O2)OC1=O	32143281	YURBPCHZFZUXLF-QOCNPQIPSA-N	233.223	0.870	10	40	BCCB	
CCOC(=O)C/C(=C/O)C(=O)OCC	108552531	GWGPFJLXLHDLLP-SREVYHEPSA-N	202.206	0.945	10	40	BCCB	
Nc1ccc(Cn2ccc(=O)[nH]c2=O)cc1	1703040	MJALKVWNRXMMQJ-UHFFFAOYSA-N	217.228	0.167	10	40	BCCB	
COc1cc([N+](=O)[O-])cc([C@@H](N)C(=O)O)c1O	199809393	DMDPMRTURZYZRA-SSDOTTSWSA-N	242.187	0.393	10	40	BCCB	
COC(CN1C(=O)CSC1=S)OC	2022811	XPPWZDOSWWFHQF-UHFFFAOYSA-N	221.303	0.466	10	40	BCCB	
O=C1COc2c1ccc(O)c2CN1CCNCC1	206049497	PSKDPUIIZRWOSI-UHFFFAOYSA-N	248.282	0.373	10	40	BCCB	
Nc1ccc(-n2ccc(=O)[nH]c2=O)cc1	116018681	QAHLJTUTRRABTE-UHFFFAOYSA-N	203.201	0.108	10	40	BCCB	
CN1C(=O)/C(=C/N2CCOCC2)SC1=S	618254707	HABRJRMJUGAXGP-SREVYHEPSA-N	244.341	0.650	10	40	BCCB	
CN(C)/C=C1\C(=O)NN=C1c1ccccc1	12410578	RNQUOZAYQLCWJQ-NTMALXAHSA-N	215.256	0.966	10	40	BCCB	
C[C@@H](C(=O)C=[N+]=[N-])N1C(=O)c2ccccc2C1=O	16034580	SZOWTJZPCHLEFJ-ZETCQYMHSA-N	243.222	0.541	10	40	BCCB	
COc1ccc2c(c1)[C@H](O)[C@@H](N)CN2C	225597661	VJESFHFBGDPNDZ-ONGXEEELSA-N	208.261	0.506	10	40	BCCB	
COC(=O)/C=C1/SC(/C=C(/C)N)=NC1=O	17175393	BIVXXDPKAIFBLI-CIIODKQPSA-N	226.257	0.578	10	40	BCCB	
COC(=O)[C@@H]1Cc2ccc(O)c(O)c2CN1	39098580	VFJREVQWUPYWAR-QMMMGPOBSA-N	223.228	0.285	10	40	BCCB	
CN(C)/N=N/c1ccc(S(N)(=O)=O)cc1	18122089	IFQFVDMOGCFZIF-ZHACJKMWSA-N	228.277	0.894	10	40	BCCB	
N[C@@H](CC(=O)O)c1cc([N+](=O)[O-])ccc1O	44196813	IJKSMKKCCLPWNS-ZETCQYMHSA-N	226.188	0.775	10	40	BCCB	
O=C1NC(=O)C(=Cc2ccc(Cl)o2)C(=O)N1	5945278	HLHOQFOBUUPLGU-UHFFFAOYSA-N	240.602	0.682	10	40	BCCB	
CCN1C(=O)NC(=O)/C(=C\c2ccc[nH]2)C1=O	101529437	DSBSBSIWILJTHJ-SOFGYWHQSA-N	233.227	0.496	10	40	BCCB	
Nc1ccc(Cn2nnc3c(O)ncnc32)cc1	40448254	NNYHKCATQZDSPE-UHFFFAOYSA-N	242.242	0.557	10	40	BCCB	
N[C@H](Cc1ccc(O)c(O)c1F)C(=O)O	1592823	AIDLBEYXQMVQQH-RXMQYKEDSA-N	215.180	0.191	10	40	BCCB	
CCN(CC)/N=N\c1nc[nH]c1C(N)=O	104374452	PAJVOAFPMNSQQL-SEYXRHQNSA-N	210.241	0.849	10	40	BCCB	
OC[C@H](O)[C@H]1O[C@H]2C[C@H]1Nc1ccccc1N2	102818278	FZQKDSYPGNPYFV-RHYQMDGZSA-N	236.271	0.361	10	40	BCCB	
CN1C(=O)NC(=O)/C(=C\c2cccs2)C1=O	447030	ONZQFFDDZHZDNO-FNORWQNLSA-N	236.252	0.840	10	40	BCCB	
Cc1nn(C)cc1/C=C1\C(=O)NC(=O)N=C1O	36621647	QNFJRGFWBCXMQX-UHFFFAOYSA-N	234.215	0.318	10	40	BCCB	
N[C@H](CC(=O)O)c1cc(O)c(O)cc1O	2586157	LIYNWOBGAMGOEB-RXMQYKEDSA-N	213.189	0.278	10	40	BCCB	
CC(=O)N1CCN(Cc2ccc(N)cc2)CC1	20398338	KSSBFJYMUTXPHA-UHFFFAOYSA-N	233.315	0.933	10	40	BCCB	
CNN(C)/N=N/c1ccc(C(N)=O)cc1	17105379	ORGNCJARZXWIFU-OUKQBFOZSA-N	207.237	0.850	10	40	BCCB	
CCO/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O	1559002	WGNHZXUOGBCQOM-FNORWQNLSA-N	238.243	0.513	10	40	BCCB	
CN(C)/C=C1/C(=O)NN=C1c1ccccc1	32250667	RNQUOZAYQLCWJQ-CSKARUKUSA-N	215.256	0.966	10	40	BCCB	
CN1CCN(/C=C2\SC(=S)NC2=O)CC1	30783292	SNZSPENVZYMESC-SREVYHEPSA-N	243.357	0.223	10	40	BCCB	
CO[C@@H]1C=C[C@](CCNC(C)=O)(OC)O1	217479918	BMAPJSDZFKNPRO-UWVGGRQHSA-N	215.249	0.414	10	40	BCCB	
CNC(=O)c1ccn(-c2ccc(N)cc2)n1	35427786	LOKCTMQEJMCPAK-UHFFFAOYSA-N	216.244	0.814	10	40	BCCB	in-vitro
NCc1ccc(N2CCC(C(N)=O)CC2)cc1	19865461	PRHSXKWURSTSIF-UHFFFAOYSA-N	233.315	0.847	10	40	BCCB	
COC(=O)C(=[N+]=[N-])C(=O)c1ccc([N+](=O)[O-])cc1	4692011	MVAKEVPVRYWPEJ-UHFFFAOYSA-N	249.182	0.621	10	40	BCCB	
CC(=O)C(=O)[C@@]12CC[C@H](O1)[C@H]1COC(=O)[C@@]12C	100716239	AJIHNNVFCAPNDV-IWXIMVSXSA-N	238.239	0.255	10	40	BCCB	
CN1C(=O)C(=[N+]=[N-])C(=O)c2ccccc21	3958404	BKYOOZWPUZWHRF-UHFFFAOYSA-N	201.185	0.517	10	40	BCCB	
S=C1NNC2(CCCCCCC2)NN1	478776	PXSOVNBCEHOJAT-UHFFFAOYSA-N	214.338	0.914	10	40	BCCB	
Cc1c(C[C@H](N)C(=O)O)ccc(O)c1O	90677651	KTCHODFRFVSYCC-ZETCQYMHSA-N	211.217	0.361	10	40	BCCB	
C[S@@]1(=O)=CC(OCC2CC2)=C(C(=O)O)C=N1	218807490	GBTPTZNOFCXOJD-MRXNPFEDSA-N	243.284	0.468	10	40	BCCB	
CN(C)Cc1cc(C(=O)O)cc(O)c1O	225723197	HNPXTNSSYDDDOE-UHFFFAOYSA-N	211.217	0.858	10	40	BCCB	
CNC(=O)[C@@]12CC[C@@](C)(C(=O)C1=O)C2(C)C	36644015	VILACKBQXRWSAV-NWDGAFQWSA-N	223.272	0.697	10	40	BCCB	
COCCS(=O)(=O)Nc1ccc(O)c(N)c1	90398643	RQGMHUDRLOMQGA-UHFFFAOYSA-N	246.288	0.363	10	40	BCCB	
CCOC(=O)c1nc[nH]c1/N=N/N(C)N	5502135	PKKQHWKRXDTZOM-VAWYXSNFSA-N	212.213	0.391	10	40	BCCB	
COCCNC(=O)COc1ccc(N)cc1	20155114	LELPNKOBOPKZHV-UHFFFAOYSA-N	224.260	0.410	10	40	BCCB	
CCCCC=C1C(=O)NC(=S)NC1=O	5523498	DTNLDDASTAMTFL-UHFFFAOYSA-N	212.274	0.634	10	40	BCCB	
NC(=O)C1CCN(Cc2ccc(N)cc2)CC1	22212560	LVHRNLYLGLNXLJ-UHFFFAOYSA-N	233.315	0.966	10	40	BCCB	
CN(C)c1ccc([C@H]2CNCCN2)cc1	38545434	ZGRWHFVHAULXAQ-GFCCVEGCSA-N	205.305	0.987	10	40	BCCB	in-vitro
CNC(=O)[C@@]12CC[C@H](C(=O)C1=O)C2(C)C	103697715	FNGKQIYARNKCMP-KSBSHMNSSA-N	209.245	0.307	10	40	BCCB	
CO[C@@H]1C=C[C@@](CCNC(C)=O)(OC)O1	217480072	BMAPJSDZFKNPRO-VHSXEESVSA-N	215.249	0.414	10	40	BCCB	
COc1cccc(CNn2cnnc2)c1O	553349	IDPDTGVERJADQS-UHFFFAOYSA-N	220.232	0.736	10	40	BCCB	
Cc1ccc(O)c([C@@H]2CC(=O)NC(N)=N2)c1	5492556	RHGIZRPOIZIHSA-QMMMGPOBSA-N	219.244	0.576	10	40	BCCB	
CC1(C)O[C@@H]2[C@H](OC[C@@H](N=[N+]=[N-])[C@H]2O)O1	5495886	YJHMOTIXDBSPSB-MVIOUDGNSA-N	215.209	0.534	10	40	BCCB	
NC1=NN[C@H](O)[C@@H]1/N=N/c1ccccc1	100426291	QSJJEYIGPSKQQX-CGFWJSTKSA-N	205.221	0.333	10	40	BCCB	
CN(C)/C=C1/C=C(/C=C/[N+](=O)[O-])OC1=O	31932567	JACHOBVZZPPGNK-FDTUMDBZSA-N	210.189	0.663	10	40	BCCB	
CCC(=O)NC1(O)C(=O)c2ccccc2C1=O	256051261	ILGHAPIDMYGZMX-UHFFFAOYSA-N	233.223	0.280	10	40	BCCB	
O=C1c2cc3c(cc2C(=O)c2[nH]ncc21)OCO3	5544732	DQCWNRCYDYVQGH-UHFFFAOYSA-N	242.190	0.914	10	40	BCCB	
NC(=O)NC(=O)CSc1nccs1	48874163	IESVQDLPGXXIPT-UHFFFAOYSA-N	217.275	0.430	10	40	BCCB	
CCn1cccc1C=C1C(=O)NC(=O)NC1=O	408931092	HBWNQUASETWAGZ-UHFFFAOYSA-N	233.227	0.257	10	40	BCCB	
COc1ccc(N(CCO)CCCN)cc1	36730944	CZLHKBWNPHRDCM-UHFFFAOYSA-N	224.304	0.843	10	40	BCCB	
Nc1ccc(NC(=O)CCN2CCOCC2)cc1	19735290	PVFYJAYURTWSDF-UHFFFAOYSA-N	249.314	0.930	10	40	BCCB	
COC(=O)[C@]12CC[C@@H](C(=O)C1=O)C2(C)C	100969892	MLJULZHISZTCCM-KGFZYKRKSA-N	210.229	0.734	10	40	BCCB	
CN(C)c1ccc([C@@H]2NC(=O)NC2=O)cc1	175688	HUOFPHFQDQGVOV-VIFPVBQESA-N	219.244	0.633	10	40	BCCB	
NC(=O)c1c(C(F)(F)F)cc(O)nc1O	604221798	KDSMEIPKCBRYMJ-UHFFFAOYSA-N	222.122	0.611	10	40	BCCB	
N=C1NC(=S)N[C@@H](c2ccc(O)c(O)c2)N1	34927008	RQZKBOFZTSYNOZ-ZETCQYMHSA-N	238.272	0.098	10	40	BCCB	
CN(C)c1ccc(C=C(C(N)=O)C(N)=O)cc1	5797798	UIUZZWRFIXCVGM-UHFFFAOYSA-N	233.271	0.107	10	40	BCCB	
NC1=NN[C@@H](O)[C@@H]1/N=N/c1ccccc1	6529088	QSJJEYIGPSKQQX-GCDLNZDHSA-N	205.221	0.333	10	40	BCCB	
Cn1nc(NCc2ccccc2O)cc1C(N)=O	256053716	SOKGTKKWDFMGGP-UHFFFAOYSA-N	246.270	0.837	10	40	BCCB	
COc1cc(O)c([C@H](C)NN)c(OC)c1	199535752	WWHXWJWJTHYHDQ-LURJTMIESA-N	212.249	0.934	10	40	BCCB	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2=O	2558653	VQHWAOZYKVGMQX-LHLIQPBNSA-N	246.284	0.449	10	40	BCCB	in-vitro
Cc1cccc(C=C2C(=O)NC(=S)NC2=O)c1	1638344	MOUVFPJNXVOVHO-UHFFFAOYSA-N	246.291	0.909	10	40	BCCB	
CCS(=O)(=O)c1ccc(O)nc1O	217756707	AQLHTCGCWLPKSF-UHFFFAOYSA-N	203.219	0.286	10	40	BCCB	
CSc1nn2c(O)cc(C)nc2c1C(N)=O	38813585	JRYWNOVESPRHOB-UHFFFAOYSA-N	238.272	0.564	10	40	BCCB	
CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O	2005214	QZIWDCLHLOADPK-ZETCQYMHSA-N	211.217	0.313	10	40	BCCB	in-vitro
COc1ccc([C@@H](N)CC(=O)O)c(O)c1	44197039	FHZYTNJJWQHGAC-QMMMGPOBSA-N	211.217	0.875	10	40	BCCB	
Cc1cc(/C=C2\SC(N)=NC2=O)n(C)n1	20606485	BNSNWSXBNSVCMF-DAXSKMNVSA-N	222.273	0.658	10	40	BCCB	
CCOC(=O)C(=O)Nc1ccc(N)cc1	2576401	UOATZWIBGLCONS-UHFFFAOYSA-N	208.217	0.770	10	40	BCCB	in-vitro
Nc1ccc(CC(=O)N2CCOCC2)cc1	20154950	QNKIGGHXVDYYKX-UHFFFAOYSA-N	220.272	0.670	10	40	BCCB	in-vitro
CN(C)/C=C\C=C1C(=O)N(C)C(=O)N(C)C1=O	31749302	JZZVVWMJXKRVLC-ALCCZGGFSA-N	237.259	0.039	10	40	BCCB	
COc1ccc2c(c1)CCCN2CC(N)=O	12540192	FNNKTNIVPZZYJX-UHFFFAOYSA-N	220.272	0.933	10	40	BCCB	
COc1ccc([C@@H](C)NN)c(O)c1OC	199535688	JQQGTWKDWLJSGO-ZCFIWIBFSA-N	212.249	0.934	10	40	BCCB	
CCO/C=C1\C(=O)NC(=S)N=C1O	3311691	BBNTXXSMRFAIGK-UHFFFAOYSA-N	200.219	0.278	10	40	BCCB	
O=C(NN1C(=O)CSC1=S)c1ccco1	1465618	FAZQPRHCOZFTKN-UHFFFAOYSA-N	242.281	0.785	10	40	BCCB	
CN(C)/C=C1\C(=O)N(C)N=C1C(F)(F)F	29763414	YROGYKLLIVQYOT-PLNGDYQASA-N	221.182	0.822	10	40	BCCB	
COC(=O)COC(=O)COc1ccc(N)cc1	41093686	KRLMYRHIXSVORG-UHFFFAOYSA-N	239.227	0.364	10	40	BCCB	
CO[C@H]1OC[C@H](N=[N+]=[N-])[C@@H](OC)[C@H]1O	5063330	YHJLNJCNJOILHG-WNJXEPBRSA-N	203.198	0.044	10	40	BCCB	
CO[C@H]1C=C[C@@](CCNC(C)=O)(OC)O1	217479985	BMAPJSDZFKNPRO-NXEZZACHSA-N	215.249	0.414	10	40	BCCB	
C[S@]1(=O)=CC(OCC2CC2)=C(C(=O)O)C=N1	218807557	GBTPTZNOFCXOJD-INIZCTEOSA-N	243.284	0.468	10	40	BCCB	
CCOC(=O)[C@H](O)Cc1ccc(N)cc1	1594978	WONRYEAJPKLIPB-SNVBAGLBSA-N	209.245	0.735	10	40	BCCB	
O=S1(=O)C[C@@H]2Nc3ccccc3N[C@H]2C1	4226966	NWKHHQLOAXTGLM-UWVGGRQHSA-N	224.285	0.690	10	40	BCCB	in-vitro
CCOC1=C(C(=O)O)C=N[S@](C)(=O)=C1	218803754	HKPBWFQZPVZQLQ-CQSZACIVSA-N	217.246	0.077	10	40	BCCB	
CN(C)/N=N\c1ccc(S(N)(=O)=O)cc1	100374448	IFQFVDMOGCFZIF-KHPPLWFESA-N	228.277	0.894	10	40	BCCB	
CNC(=O)[C@]12CC[C@](C)(C(=O)C1=O)C2(C)C	36644016	VILACKBQXRWSAV-NEPJUHHUSA-N	223.272	0.697	10	40	BCCB	
C[C@H]1SC(=S)N(CC(=O)O)C1=O	5552634	ILDVUBFEOIZRRJ-GSVOUGTGSA-N	205.260	0.320	10	40	BCCB	
Nc1ccc(Cc2nc(N)cc(=O)[nH]2)cc1	82535272	QPXQGTZNVVTIGD-UHFFFAOYSA-N	216.244	0.525	10	40	BCCB	
O=C(O)C1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1	4416411	KAUQEIRKYADRME-UHFFFAOYSA-N	249.182	0.772	10	40	BCCB	
CN1CCN(C(=O)Cc2ccc(N)cc2)CC1	20154958	AJGWCRWPCTVETH-UHFFFAOYSA-N	233.315	0.585	10	40	BCCB	
CNC(=O)[C@@]12CC[C@](C)(C(=O)C1=O)C2(C)C	100748369	VILACKBQXRWSAV-VXGBXAGGSA-N	223.272	0.697	10	40	BCCB	
NC(=O)c1cnn(-c2ccc(N)cc2)c1N	12506763	DYIIAQJYRDIZBH-UHFFFAOYSA-N	217.232	0.136	10	40	BCCB	
COC(=O)[C@H]1COCCN1c1ccc(N)cc1	26896344	QMQRBHMVYYOFFG-LLVKDONJSA-N	236.271	0.647	10	40	BCCB	
CN1C(=O)[C@H](CC(=O)O)SC1=S	96232110	QIAFFGCFDGJYRM-VKHMYHEASA-N	205.260	0.320	10	40	BCCB	
Cc1ccc(O)c([C@H]2CC(=O)NC(NC#N)=N2)c1	31759634	GAJZWMLJQAOXFU-SECBINFHSA-N	244.254	0.688	10	40	BCCB	
O=[N+]([O-])c1ccc(N2CCOCC2)cc1CO	34002639	WJNVEJAIEZXQCG-UHFFFAOYSA-N	238.243	0.924	10	40	BCCB	
O=C(NCc1ccccc1O)[C@@H]1C[C@@H]1[N+](=O)[O-]	84504745	OZKDKRVKNXBRHV-BDAKNGLRSA-N	236.227	0.674	10	40	BCCB	
Nc1ccc(CNS(=O)(=O)C2CC2)cc1	70907356	WBXHRSGGAPUJHT-UHFFFAOYSA-N	226.301	0.851	10	40	BCCB	
CN(C)C(=O)[C@@]12CC[C@@H](C(=O)C1=O)C2(C)C	101103897	GTTKSLQCPGBFDN-JVXZTZIISA-N	223.272	0.649	10	40	BCCB	
NC(=S)NCCc1ccc(O)c(O)c1	5567769	VFYZLDXKLFNGNK-UHFFFAOYSA-N	212.274	0.474	10	40	BCCB	
COc1ccc(CNn2cnnc2)c(O)c1	522431	QSHJOIJAULQHDE-UHFFFAOYSA-N	220.232	0.736	10	40	BCCB	
COC(=O)C1CN(c2ccc(N)cc2)C1	90513633	DDGWKLRKBZGPLK-UHFFFAOYSA-N	206.245	0.878	10	40	BCCB	
CN(C)c1ccc([C@H]2NC(=O)NC2=O)cc1	175690	HUOFPHFQDQGVOV-SECBINFHSA-N	219.244	0.633	10	40	BCCB	
Nc1ccc(OCC(=O)OCCO)cc1	41047796	GVAHORDPZSFEJB-UHFFFAOYSA-N	211.217	0.183	10	40	BCCB	
N[C@H](C(=O)O)c1cc([N+](=O)[O-])ccc1O	72196192	YRLZJCIXJOQMHJ-ZETCQYMHSA-N	212.161	0.385	10	40	BCCB	
CN(C)c1ccc([C@H]2NC(=S)N=C(N)N2)cc1	34926941	HMGWZUUFYNHQIA-SECBINFHSA-N	249.343	0.544	10	40	BCCB	
CCOC(=O)c1ccc(N2NC(=O)CC2=O)cc1	55452	KTWDJCXAZWXNOR-UHFFFAOYSA-N	248.238	0.631	10	40	BCCB	
CC1CCC2(CC1)NNC(=S)NN2	49474071	OFSRIYLURWVOJH-UHFFFAOYSA-N	200.311	0.380	10	40	BCCB	
CN(C)C(=O)[C@@]12CC[C@H](C(=O)C1=O)C2(C)C	101103894	GTTKSLQCPGBFDN-JMCQJSRRSA-N	223.272	0.649	10	40	BCCB	
O=C1NC(=S)S/C1=C/N1CCOCC1	1083158	UDBFGGJPIHSVFC-AATRIKPKSA-N	230.314	0.308	10	40	BCCB	
CC[C@@H](C(=O)O)N1C(=O)CSC1=S	1239571	NNQBLGBOIVVEBX-BYPYZUCNSA-N	219.287	0.710	10	40	BCCB	
COc1cc(C(=O)O)c(OC)c(O)c1O	15108186	CJVANWGAFCJIHJ-UHFFFAOYSA-N	214.173	0.813	10	40	BCCB	
O=C1NC(=S)NC(=O)C1=Cc1ccsc1	3246042	GQJXSABKQGHKPV-UHFFFAOYSA-N	238.293	0.662	10	40	BCCB	
Oc1ccc(O)c(CN2CCOCC2)c1	31772707	QAKVHMJOVNEJFX-UHFFFAOYSA-N	209.245	0.930	10	40	BCCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\NCCO	15990283	CGZRMBYLKJCYDQ-XFXZXTDPSA-N	245.282	0.875	10	40	BCCB	
O=C(O)c1cnn2c(O)c3c(nc12)CCC3	105374446	PJVFMAONENGQAQ-UHFFFAOYSA-N	219.200	0.622	10	40	BCCB	
CN(C)/C=C/C=C1C(=O)OC(C)(C)OC1=O	51514377	VAWQZGIHUAQWLX-FNORWQNLSA-N	225.244	0.824	10	40	BCCB	
CO/N=[N+](/[O-])C[C@H](O)COc1ccccc1	9226744	GZROAXGDMCNAMW-QZOQKNACSA-N	226.232	0.950	10	40	BCCB	
Oc1cccc(CN2CCOCC2)c1O	31342827	OSPAZNDZKGXZPQ-UHFFFAOYSA-N	209.245	0.930	10	40	BCCB	
COC(=O)c1sc(S(C)(=O)=O)cc1O	34567331	GSNPSDQQLMUUKM-UHFFFAOYSA-N	236.270	0.644	10	40	BCCB	
Nc1ccc(OC[C@@H](O)C[n+]2ccccc2)cc1	28255	LOIDWKJXUZHERA-ZDUSSCGKSA-N	245.302	0.996	10	40	BCCB	
CN1CCN(Cc2cc(C=O)ccc2O)CC1	19735606	RSGCVVRIRVIRDS-UHFFFAOYSA-N	234.299	0.952	10	40	BCCB	
COC1(NC(C)=O)C(=O)c2ccccc2C1=O	226297909	NLTOSQIQNOCZDV-UHFFFAOYSA-N	233.223	0.544	10	40	BCCB	
N[C@H](Cc1ccc(O)c(O)c1)P(=O)(O)O	6511354	IKXXVDZMRIWEMJ-QMMMGPOBSA-N	233.160	0.103	10	40	BCCB	
CO/N=[N+](/[O-])C[C@@H](O)COc1ccccc1	9226746	GZROAXGDMCNAMW-JFJDQEMCSA-N	226.232	0.950	10	40	BCCB	
OCCOc1ccc(N2CCNCC2)cc1	35650808	CPOICVAPALTGRB-UHFFFAOYSA-N	222.288	0.467	10	40	BCCB	
CC1(C)OC(=O)C(=CNc2ncccn2)C(=O)O1	100218739	NDEBULGYAWGFJK-UHFFFAOYSA-N	249.226	0.609	10	40	BCCB	
C[S@@](=O)CC(=O)c1ccsc1N	96190535	SYWWVNOTZRDRJR-LBPRGKRZSA-N	203.288	0.892	10	40	BCCB	
COc1nonc1/N=[N+](\[O-])c1nonc1OC	16194655	GQHLUNVHODXVFW-GHXNOFRVSA-N	242.151	0.396	10	40	BCCB	
Nc1ccc(OCCn2cncn2)cc1	4054691	BWHNOJMFXHRVEX-UHFFFAOYSA-N	204.233	0.939	10	40	BCCB	
C[C@@H]1N[C@H](C(=O)O)Cc2cc(O)c(O)cc21	1601687	DMJYNLHZLIZUQE-XNCJUZBTSA-N	223.228	0.758	10	40	BCCB	biogenic
CCOC(=O)c1c(OC)cc(O)nc1O	13407400	LMDKIMZZYUMBQE-UHFFFAOYSA-N	213.189	0.678	10	40	BCCB	
CCN(CC)/N=N/c1[nH]cnc1C(N)=O	17313140	PAJVOAFPMNSQQL-OUKQBFOZSA-N	210.241	0.849	10	40	BCCB	
O=C(NCc1ccccc1O)[C@H]1C[C@@H]1[N+](=O)[O-]	84504747	OZKDKRVKNXBRHV-IUCAKERBSA-N	236.227	0.674	10	40	BCCB	
CO[C@H]1C=C[C@](CCC(N)=O)(OC)O1	217700739	JXINIDFYKYNDIX-RKDXNWHRSA-N	201.222	0.154	10	40	BCCB	
N[C@@H](C(=O)O)c1cc([N+](=O)[O-])ccc1O	199809479	YRLZJCIXJOQMHJ-SSDOTTSWSA-N	212.161	0.385	10	40	BCCB	
Nc1ccc(CS(=O)(=O)NCCCO)cc1	37382975	UDKCXMOIQHZDJX-UHFFFAOYSA-N	244.316	0.071	10	40	BCCB	
CO[C@@H]1C=C[C@@](CCC(N)=O)(OC)O1	217700990	JXINIDFYKYNDIX-IUCAKERBSA-N	201.222	0.154	10	40	BCCB	
Nc1ccc(C[C@@H]2NC(=O)NC2=O)cc1	5589126	AHJYIHQIEHOBBE-QMMMGPOBSA-N	205.217	0.019	10	40	BCCB	in-vitro
O=[N+]([O-])c1ccc(O)c(CNCCO)c1	5749624	KBPURVPYVJJZGS-UHFFFAOYSA-N	212.205	0.382	10	40	BCCB	
COCC1=NNC(=O)/C1=C\NCc1cccnc1	18212202	BJAMLNSWQSVBMW-YFHOEESVSA-N	246.270	0.187	10	40	BCCB	
Cn1cccc1/C=C1\C(=O)NC(=O)N=C1O	8971786	IYEQRUJHDCRXIC-UHFFFAOYSA-N	219.200	0.615	10	40	BCCB	
COc1cc([C@@H](N)C(=O)O)c(O)c([N+](=O)[O-])c1	199809434	OTUANRBAUNWADZ-SSDOTTSWSA-N	242.187	0.393	10	40	BCCB	
CC(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O	13351421	RGCLHVKCJVVHLN-MRVPVSSYSA-N	239.227	0.230	10	40	BCCB	
CC1(C)N=C(N)N=C(N)N1c1ccc(N)cc1	1716761	CGEKZTOBRNCTIQ-UHFFFAOYSA-N	232.291	0.454	10	40	BCCB	
COC(=O)c1ccc(N/C=C2/C=NNC2=O)cc1	95921834	RFLZSSBNEZPTKJ-TWGQIWQCSA-N	245.238	0.885	10	40	BCCB	
O=C1O[C@H](/C=C\c2ccccc2)C(=O)C1=O	12432997	OPHIATAEBWQGEF-ATJFRQLMSA-N	216.192	0.763	10	40	BCCB	
CC[C@@H]1SC(=S)N(CC(=O)O)C1=O	3163288	PRPIIQBWDQAGMX-BYPYZUCNSA-N	219.287	0.710	10	40	BCCB	in-vitro
Nc1ccc(CN[C@@H]2C=CS(=O)(=O)C2)cc1	575422865	WZVQUIHGJHURBV-LLVKDONJSA-N	238.312	0.669	10	40	BCCB	
N=C(N)[C@H](/N=N/c1ccccc1)C(N)=O	57675665	IWQCRGGEGLIWHV-XYSASJRASA-N	205.221	0.560	10	40	BCCB	in-vitro
[N-]=[N+]=CC(=O)c1ccnc(C(=O)C=[N+]=[N-])c1	4751993	YEONCZYIBIRMQW-UHFFFAOYSA-N	215.172	0.048	10	40	BCCB	
NS(=O)(=O)c1c(Cl)ccc2nonc12	20733846	FUFKNRZMVAOZKR-UHFFFAOYSA-N	233.636	0.524	10	40	BCCB	
CN(C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1	40458720	KUGMLFZNHKKYFY-QMMMGPOBSA-N	224.260	0.056	10	40	BCCB	
CC(=O)N[C@H](Cc1ccccc1)C(=O)C=[N+]=[N-]	5480967	NRTIPIVQGBHJIU-LLVKDONJSA-N	231.255	0.604	10	40	BCCB	
NC1=NN[C@@H](O)[C@H]1/N=N/c1ccccc1	6529085	QSJJEYIGPSKQQX-HSFBIMLESA-N	205.221	0.333	10	40	BCCB	
CO[C@@H]1C=C[C@](CCC(N)=O)(OC)O1	217700834	JXINIDFYKYNDIX-DTWKUNHWSA-N	201.222	0.154	10	40	BCCB	
Nc1ccc(CN2CCCS2(=O)=O)cc1	36809076	OOFBSVYRDOMXGX-UHFFFAOYSA-N	226.301	0.804	10	40	BCCB	
CCCCCCNC=C1C(=O)NC(=O)NC1=O	19595313	HHCNXMFHLCCRHR-UHFFFAOYSA-N	239.275	0.406	10	40	BCCB	
Cc1ccc(O)c(CNCCS(C)(=O)=O)c1	70955256	JHCIVJRZQSMKTB-UHFFFAOYSA-N	243.328	0.835	10	40	BCCB	
COCCOCC(=O)Nc1ccc(N)cc1	19265781	SXLSBBNVYSKOOQ-UHFFFAOYSA-N	224.260	0.870	10	40	BCCB	
CC[C@H](CO)N/C=C1\SC(=S)NC1=O	20032809	VSPLVNJXKIDXIL-NSHLVMESSA-N	232.330	0.336	10	40	BCCB	
Cc1nc2c(C(=O)O)cnn2c(O)c1C	100105517	BRLMYDWNKBHUNU-UHFFFAOYSA-N	207.189	0.750	10	40	BCCB	
CN1C=CC=C/C1=C1\SC(=S)N(N)C1=O	4016444	ZYQLIOIPJTUODL-VOTSOKGWSA-N	239.325	0.947	10	40	BCCB	
CN1C(=O)/C(=C/c2ccco2)C(=O)N=C1O	9045922	TZPXMOQLOJHEJT-FNORWQNLSA-N	220.184	0.576	10	40	BCCB	
CCOC1=C(C(=O)O)C=N[S@@](C)(=O)=C1	218803680	HKPBWFQZPVZQLQ-AWEZNQCLSA-N	217.246	0.077	10	40	BCCB	
COC(=O)C(=[N+]=[N-])C(=O)c1ccccc1[N+](=O)[O-]	4692010	VJILNUNCRFQVGA-UHFFFAOYSA-N	249.182	0.621	10	40	BCCB	
COC(=O)[C@@H]1COCCN1c1ccc(N)cc1	26896341	QMQRBHMVYYOFFG-NSHDSACASA-N	236.271	0.647	10	40	BCCB	
COCC1=NNC(=O)/C1=C/NCc1cccnc1	95921755	BJAMLNSWQSVBMW-JXMROGBWSA-N	246.270	0.187	10	40	BCCB	
CN(C)/[N+]([O-])=N/N1C(=O)c2ccccc2C1=O	1582611	VANZHINAAKVNMD-KAMYIIQDSA-N	234.215	0.637	10	40	BCCB	
NC1=C2C(=O)NN=C2Nc2ccccc2N1	16524909	CFASXCMSCLBJKE-UHFFFAOYSA-N	215.216	0.138	10	40	BCCB	
O=C1NC(=O)C(=CNc2ccc(F)cc2)C(=O)N1	4477862	UTWJCGFAXIMNBM-UHFFFAOYSA-N	249.201	0.488	10	40	BCCB	
[N-]=[N+]=CC(=O)COC(=O)c1ccccc1	3954057	GMJMNKVTGUOZQW-UHFFFAOYSA-N	204.185	0.713	10	40	BCCB	in-vitro
CCOC1=C([C@@H](C)O)C=N[S@@](C)(=O)=C1	218808937	BHOYPWDOKMLODG-UOWDBTKRSA-N	217.290	0.374	10	40	BCCB	
COC(=O)C(=[N+]=[N-])C(=O)c1ccc([N+](=O)[O-])o1	4692004	VQWURTBTCLGJEO-UHFFFAOYSA-N	239.143	0.214	10	40	BCCB	
CC1=NNC(=O)/C1=C/NCc1cccnc1	100151392	LCRHZSROPJJLDP-JXMROGBWSA-N	216.244	0.561	10	40	BCCB	
O=[N+]([O-])c1cc(O)c(O)cc1[N+](=O)[O-]	34240224	ZUWVFOJZGCLEKC-UHFFFAOYSA-N	200.106	0.914	10	40	BCCB	in-vitro
COC(=O)[C@@]12CC[C@H](C(=O)C1=O)C2(C)C	100969884	MLJULZHISZTCCM-KSBSHMNSSA-N	210.229	0.734	10	40	BCCB	
COC(=O)[C@](C)(Cc1ccc(O)c(O)c1)NN	34100754	IETYBXLXKYRFEN-NSHDSACASA-N	240.259	0.035	10	40	BCCB	in-vitro
CCN(/C=C1\SC(NC(C)=O)=NC1=O)CC	618254866	IIFBDVFAEBSSBT-VURMDHGXSA-N	241.316	0.935	10	40	BCCB	
CN1C(=O)NC(=O)/C(=C/c2ccc[nH]2)C1=O	20841010	AFEFNXZKCCJBDE-ALCCZGGFSA-N	219.200	0.106	10	40	BCCB	
C[C@@H]1CN(C(=O)Cc2ccc(N)cc2)CCN1	188381319	RLGNRDGAVNHIMY-SNVBAGLBSA-N	233.315	0.632	10	40	BCCB	
CN(C)c1ccc([C@H]2NCCC(=O)N2)cc1	209614144	DVMXVSXECILKLF-LBPRGKRZSA-N	219.288	0.861	10	40	BCCB	
CC(C)[C@@H](C(=O)O)N1C(=O)CSC1=S	966852	CAFMKIQOSYUXLI-LURJTMIESA-N	233.314	0.956	10	40	BCCB	
CC1(C)O[C@H]2OC[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O1	5495887	YJHMOTIXDBSPSB-XZBKPIIZSA-N	215.209	0.534	10	40	BCCB	
O=C1NN=C/C1=C/NCc1cccnc1	100438590	ISVHKHNDQGZVKQ-TWGQIWQCSA-N	202.217	0.171	10	40	BCCB	
COc1ccc(/N=N\S(=O)(=O)O)cn1	104235429	ZYRSUIXMNZGBQF-HJWRWDBZSA-N	217.206	0.977	10	40	BCCB	
CCc1cc(O)n2ncc(C(=O)O)c2n1	110756240	RMPIDGGWHSWRAV-UHFFFAOYSA-N	207.189	0.696	10	40	BCCB	
CCOC(=O)[C@](C)(/N=N\c1nnn[nH]1)C(C)=O	104167726	KFBAKZZREFWIPD-BNAPCTMISA-N	240.223	0.194	10	40	BCCB	
Cc1[nH]nc(C(=O)N(C)C)c1/N=N/N(C)C	104119168	SXZWOAYVGCIDOP-OUKQBFOZSA-N	224.268	0.980	10	40	BCCB	
CN(C)/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O	1559004	JZZVVWMJXKRVLC-FNORWQNLSA-N	237.259	0.039	10	40	BCCB	
N[C@@H](CC(=O)O)c1cc(O)c(O)cc1O	44197021	LIYNWOBGAMGOEB-YFKPBYRVSA-N	213.189	0.278	10	40	BCCB	
O=C(NCc1ccccc1O)[C@@H]1C[C@H]1[N+](=O)[O-]	84504748	OZKDKRVKNXBRHV-RKDXNWHRSA-N	236.227	0.674	10	40	BCCB	
O=C1NN=C/C1=C\Nc1ccccc1O	95921845	CLHWGLKLWYNXJZ-FNORWQNLSA-N	203.201	0.804	10	40	BCCB	
Nc1ccc(NC(=O)NCCC(=O)O)cc1	217313542	LGHYHEUGQMUWEN-UHFFFAOYSA-N	223.232	0.865	10	40	BCCB	
COCc1cc(C=S(C)(C)=O)ncn1	218795948	UXRSPMNDYNULDU-UHFFFAOYSA-N	214.290	0.317	10	40	BCCB	
N[C@@H](Cc1ccc(O)c(O)c1)P(=O)(O)O	1643259	IKXXVDZMRIWEMJ-MRVPVSSYSA-N	233.160	0.103	10	40	BCCB	
Oc1ccccc1CNCCN1CCOCC1	19954112	SNDQDHKXXLMWLG-UHFFFAOYSA-N	236.315	0.814	10	40	BCCB	
COC(=O)CN1CCN(c2ccc(N)cc2)CC1	57218656	HDDUMTMZXLLPGN-UHFFFAOYSA-N	249.314	0.564	10	40	BCCB	in-vitro
Cc1cc(/C=C2/NC(=S)NC2=O)c(C)n1C	408771604	ICYMZFIGOHOTBV-WEVVVXLNSA-N	235.312	0.987	10	40	BCCB	
CC[C@H]1SC(=S)N(CC(=O)O)C1=O	2565595	PRPIIQBWDQAGMX-SCSAIBSYSA-N	219.287	0.710	10	40	BCCB	in-vitro
COc1cc(O)c([C@@H](C)NN)c(OC)c1	199535766	WWHXWJWJTHYHDQ-ZCFIWIBFSA-N	212.249	0.934	10	40	BCCB	
N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O	1482068	PAXWQORCRCBOCU-LURJTMIESA-N	215.180	0.191	10	40	BCCB	in-man
COc1cc(N)ccc1N1C(=O)CCC1=O	8703545	ADANTYPZHGUSKC-UHFFFAOYSA-N	220.228	0.931	10	40	BCCB	
CC(=O)NCc1cc([N+](=O)[O-])ccc1O	36622565	SKIMPHYSGGMGFO-UHFFFAOYSA-N	210.189	0.937	10	40	BCCB	
CC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)O	40482250	WZDTXHZKHLCQMP-JTQLQIEISA-N	236.271	0.791	10	40	BCCB	
Nc1ccc(C[C@H]2CC(=O)NC2=O)cc1	68577203	IRBLPZOXJHHXGE-QMMMGPOBSA-N	204.229	0.474	10	40	BCCB	in-vitro
CCOC(=O)[C@@](C)(/N=N/c1nnn[nH]1)C(C)=O	104167738	KFBAKZZREFWIPD-IJTFOSHNSA-N	240.223	0.194	10	40	BCCB	
CS(=O)(=O)Nc1ccc(O)c(C(=O)O)c1	11736406	BLKPCFNDGFDHEM-UHFFFAOYSA-N	231.229	0.462	10	40	BCCB	in-vitro
Nc1ccc(Cn2cnc3c(=O)[nH]cnc32)cc1	13514885	CDUYPHFBSOIXIZ-UHFFFAOYSA-N	241.254	0.750	10	40	BCCB	
CC(=O)C(=O)[C@@]12CC[C@@H](O1)[C@@H]1COC(=O)[C@@]12C	17111196	AJIHNNVFCAPNDV-JTRYMVSWSA-N	238.239	0.255	10	40	BCCB	
CN1C(=O)/C(=C/c2cccn2C)C(=O)NC1=S	545859	LVRDAPHQBXCBSJ-SOFGYWHQSA-N	249.295	0.282	10	40	BCCB	
NCc1ccc(N2CCNC(=O)C2)c(F)c1	20469726	PKIYYUHJHYCOTP-UHFFFAOYSA-N	223.251	0.221	10	40	BCCB	in-vitro
CC1(C)[C@@]2(C(N)=O)CC[C@@]1(C)C(=O)C2=O	100746490	AIIWBFBLBSNDKB-QWRGUYRKSA-N	209.245	0.436	10	40	BCCB	
Nc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1	83368498	ZRQOLFGWDQLOPD-LLVKDONJSA-N	240.328	0.546	10	40	BCCB	
C[N+](C)(C)c1ccc([C@@H](N)C(=O)O)cc1	6519663	RVZHITLOXPQVLQ-SNVBAGLBSA-O	209.269	0.968	10	40	BCCB	in-vitro
O=C(O)C1=NN(c2ccccc2)C(=O)[C@H]1CCO	100124682	RECYHGJQIKPRDX-VIFPVBQESA-N	248.238	0.472	10	40	BCCB	
COc1cc(O)c([C@@H](C)NN)cc1OC	199535726	ANQLLDZKQGFQKU-ZCFIWIBFSA-N	212.249	0.934	10	40	BCCB	
Cc1ccc(O)c([C@@H]2CC(=O)NC(NC#N)=N2)c1	31759629	GAJZWMLJQAOXFU-VIFPVBQESA-N	244.254	0.688	10	40	BCCB	
CN1C(=O)NC(=O)/C(=C\Nc2ccccn2)C1=O	408526344	BAZUFTFTGPWSQF-VOTSOKGWSA-N	246.226	0.086	10	40	BCCB	
COc1ccc([C@H](N)CC(=O)O)c(O)c1	2586161	FHZYTNJJWQHGAC-MRVPVSSYSA-N	211.217	0.875	10	40	BCCB	
CN1CCN(CC(=O)Nc2ccc(N)cc2)CC1	22152750	XWNSOTJCQVAZAM-UHFFFAOYSA-N	248.330	0.455	10	40	BCCB	
Cc1ccc(O)c([C@H]2CC(=O)NC(N)=N2)c1	1565989	RHGIZRPOIZIHSA-MRVPVSSYSA-N	219.244	0.576	10	40	BCCB	
CCOC(=O)C(=O)Cc1ccc(N)cc1	1083803032	PLTDREQDPZXQOW-UHFFFAOYSA-N	207.229	0.944	10	40	BCCB	
NC(=O)c1nc[nH]c1/N=N/N1CCCC1	17747209	PXZAAPMTLIDSON-OUKQBFOZSA-N	208.225	0.603	10	40	BCCB	
CC(C)(CO)NC(=O)Cc1ccc(N)cc1	35598970	UKFDEEHVCXXDGQ-UHFFFAOYSA-N	222.288	0.698	10	40	BCCB	
CN(C)C(=O)NN1C(=O)CSC1=S	9235697	PKFZJYBCPPZCDW-UHFFFAOYSA-N	219.291	0.033	10	40	BCCB	
NC(=O)c1nnsc1Nc1ccc(N)cc1	1417035	UFTDAVLGXBUARY-UHFFFAOYSA-N	235.272	0.963	10	40	BCCB	
CNC(=O)[C@@H]1CN(c2ccc(OC)cc2)CCN1	72343574	MTNLUCLVIKZFNJ-LBPRGKRZSA-N	249.314	0.219	10	40	BCCB	
COC(=O)C1=C(C)C=[S@](C)(=O)N=C1	218803210	KMHMDBGBBICUNF-ZDUSSCGKSA-N	201.247	0.192	10	40	BCCB	
CCOC1=C([C@@H](C)O)C=N[S@](C)(=O)=C1	218809020	BHOYPWDOKMLODG-NXSYQRQQSA-N	217.290	0.374	10	40	BCCB	
CCOC(=O)[C@H](N)Cc1ccc(N)cc1	72201438	RAXLHWJKWFXAAE-SNVBAGLBSA-N	208.261	0.702	10	40	BCCB	
C[C@@H](NN)c1ccc(N2CCNCC2)cc1	199536769	BCHFJRDLOVBGEH-SNVBAGLBSA-N	220.320	0.621	10	40	BCCB	
C[C@@H]1N[C@@H](C(=O)O)Cc2cc(O)c(O)cc21	1601689	DMJYNLHZLIZUQE-YLWLKBPMSA-N	223.228	0.758	10	40	BCCB	biogenic
O=C1NN=C/C1=C/Nc1ccccc1O	95921844	CLHWGLKLWYNXJZ-ALCCZGGFSA-N	203.201	0.804	10	40	BCCB	
CCOC(=O)c1cnn2c(O)cc(C)nc12	15923203	GFUZPKGLBRKGLP-UHFFFAOYSA-N	221.216	0.920	10	40	BCCB	
COC(=O)CC[C@@]1(OC)C=C[C@@H](OC)O1	148645739	VJVSWRCPZLEYMR-UWVGGRQHSA-N	216.233	0.841	10	40	BCCB	
Cc1c(C[C@@H](N)C(=O)O)ccc(O)c1O	98210237	KTCHODFRFVSYCC-SSDOTTSWSA-N	211.217	0.361	10	40	BCCB	
COC(=O)CC[C@]1(OC)C=C[C@H](OC)O1	196388326	VJVSWRCPZLEYMR-NXEZZACHSA-N	216.233	0.841	10	40	BCCB	
COc1ccc(-n2nnnc2CN)cc1	11920047	YSBPPWWIMSTCKH-UHFFFAOYSA-N	205.221	0.130	10	40	BCCB	
Cc1[nH]nc(C(=O)N(C)C)c1/N=N\N(C)C	104119163	SXZWOAYVGCIDOP-SEYXRHQNSA-N	224.268	0.980	10	40	BCCB	
C[C@@H](Nc1c[nH]c(=N)nn1)c1cccnc1	1857793414	BYTPFSOZIJWBKG-SSDOTTSWSA-N	216.248	0.852	10	40	BCCB	
O=C1c2ccccc2C(=O)c2[nH]c(=O)[nH]c21	502343	NVAHNAFJSDAVNN-UHFFFAOYSA-N	214.180	0.478	10	40	BCCB	
NC(=O)c1[nH]cnc1/N=N\N1CCCC1	104258013	PXZAAPMTLIDSON-SEYXRHQNSA-N	208.225	0.603	10	40	BCCB	
CN(C)/[N+]([O-])=N\N1C(=O)c2ccccc2C1=O	104229949	VANZHINAAKVNMD-SDNWHVSQSA-N	234.215	0.637	10	40	BCCB	
Nc1nnc(NN2C(=O)CSC2=S)s1	28629018	YIXPIIMERCPANT-UHFFFAOYSA-N	247.330	0.308	10	40	BCCB	
CN(C)C[C@@H](O)COc1ccc(N)cc1	36670086	BOYVZXJHUROLHZ-SNVBAGLBSA-N	210.277	0.570	10	40	BCCB	in-vitro
COc1ccc(/N=N/[C@H](C(=N)N)C(N)=O)cc1	8444212	AFSSXZJBQUPBPV-AWZIEEHFSA-N	235.247	0.569	10	40	BCCB	
C[C@H]1N[C@@H](C(=O)O)Cc2cc(O)c(O)cc21	1601690	DMJYNLHZLIZUQE-SVGQVSJJSA-N	223.228	0.758	10	40	BCCB	biogenic
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c(O)c1O	2149898	JJPIRJNQXIJGPL-UHFFFAOYSA-N	216.105	0.620	10	40	BCCB	
CC1(C)O[C@H]2OC[C@@H](N=[N+]=[N-])[C@@H](O)[C@H]2O1	5495885	YJHMOTIXDBSPSB-DBRKOABJSA-N	215.209	0.534	10	40	BCCB	
COCc1cc(C=S(C)(C)=O)nc(C)n1	218796056	PEOTZCCISPVPTD-UHFFFAOYSA-N	228.317	0.626	10	40	BCCB	
Nc1ccc(OCCN2CCNCC2)cc1	19798151	IXMQTVDBPAJUSW-UHFFFAOYSA-N	221.304	0.553	10	40	BCCB	
CC[C@@H](CO)N/C=C1\SC(=S)NC1=O	20032804	VSPLVNJXKIDXIL-LPHWOVDOSA-N	232.330	0.336	10	40	BCCB	
CN1C(=O)C(=Cc2cccn2C)C(=O)N(C)C1=O	4602925	DFESCKZRPRTHAK-UHFFFAOYSA-N	247.254	0.459	10	40	BCCB	
O=C1CCCC(=O)N1N1C(=O)CSC1=S	3104889	NGOXBDKVNKGRTK-UHFFFAOYSA-N	244.297	0.301	10	40	BCCB	
O=C(O)CNC(=O)/C=C\c1ccc(O)c(O)c1	17127077	ADSZIGUFCCRNIO-RQOWECAXSA-N	237.211	0.312	10	40	BCCB	
CN1C(=O)[C@@H](CC(=O)O)SC1=S	2578618	QIAFFGCFDGJYRM-GSVOUGTGSA-N	205.260	0.320	10	40	BCCB	
Cc1c(/C=C2/SC(N)=NC2=O)cnn1C	2732563	RKOZKZPDSFCAIP-XVNBXDOJSA-N	222.273	0.658	10	40	BCCB	
Oc1cc2c(cc1CN1CCOCC1)OCO2	28940756	DVEAMNRQBLPEAZ-UHFFFAOYSA-N	237.255	0.953	10	40	BCCB	
OCCNCc1ccc(N2CCOCC2)cc1	20305890	IHOVQNSRUFMUNF-UHFFFAOYSA-N	236.315	0.605	10	40	BCCB	
COc1ccc(N2CCN(C3CNC3)CC2)cc1	22007655	AIJNMQBQQHSWIM-UHFFFAOYSA-N	247.342	0.789	10	40	BCCB	
COC(=O)Cc1nnc2ccccc2n1	5997119	QTSOTBMGFKXTPK-UHFFFAOYSA-N	203.201	0.740	10	40	BCCB	
CN(C)c1ccc([C@H]2C[C@@H](N)NN2)cc1	96126003	IYMQPNUPKSZZTA-MNOVXSKESA-N	206.293	0.576	10	40	BCCB	
N=C(N)[C@@H](/N=N/c1ccccc1)C(N)=O	100061983	IWQCRGGEGLIWHV-KJZWZZJGSA-N	205.221	0.560	10	40	BCCB	
CCOCCNC(=O)Cc1ccc(N)cc1	36228180	FGNIUMGGJCPYLU-UHFFFAOYSA-N	222.288	0.964	10	40	BCCB	
O=C1NN=C2CCN3C(=O)c4ccccc4C3=C12	13130016	HAVZPSFUQICONT-UHFFFAOYSA-N	239.234	0.743	10	40	BCCB	
COC(=O)CC[C@@]1(OC)C=C[C@H](OC)O1	148645926	VJVSWRCPZLEYMR-ZJUUUORDSA-N	216.233	0.841	10	40	BCCB	
CN1CCN(c2ccc(N)c(CO)c2)CC1	200717543	JQRRAFRBXIITSU-UHFFFAOYSA-N	221.304	0.513	10	40	BCCB	
O=C1NC(=S)S/C1=C\NC1CC1	618254991	MEIDVONPCRDMEO-HYXAFXHYSA-N	200.288	0.728	10	40	BCCB	
C[N+](C)(C)c1ccc([C@H](N)C(=O)O)cc1	1675145	RVZHITLOXPQVLQ-JTQLQIEISA-O	209.269	0.968	10	40	BCCB	in-vitro
NC(=O)c1cn(-c2ccc(N)cc2)cn1	95094109	HIKOYAGTSULIME-UHFFFAOYSA-N	202.217	0.553	10	40	BCCB	
CCOC(=O)[C@H]1SC(=S)NC1=O	12505837	ZDQRTEMDYIZKBX-VKHMYHEASA-N	205.260	0.066	10	40	BCCB	
COc1cc([N+](=O)[O-])cc([C@H](N)C(=O)O)c1O	72196577	DMDPMRTURZYZRA-ZETCQYMHSA-N	242.187	0.393	10	40	BCCB	
N=C(N)NC1=NC(=O)/C(=C/c2ccco2)S1	1395052	QUCRTDIAQBTBJE-XQRVVYSFSA-N	236.256	0.733	10	40	BCCB	
O=C1NC(=O)C(=CNc2ccc(O)cc2)C(=O)N1	17174054	KWCXAVYKRSNTFR-UHFFFAOYSA-N	247.210	0.054	10	40	BCCB	
COc1cc(CN)cc(CN(C)C)c1O	225723389	FURGZCFAXRPQBQ-UHFFFAOYSA-N	210.277	0.921	10	40	BCCB	
Nc1ccc(C[C@@H](CC(=O)O)C(=O)O)cc1	402645	HWEYHPQQWPDLAY-QMMMGPOBSA-N	223.228	0.987	10	40	BCCB	in-vitro
CNC(=O)[C@@]12CC[C@@H](C(=O)C1=O)C2(C)C	103697717	FNGKQIYARNKCMP-UPONEAKYSA-N	209.245	0.307	10	40	BCCB	
CC(=O)C(=O)[C@@]12CC[C@@H](O1)[C@@H]1COC(=O)[C@]12C	216082438	AJIHNNVFCAPNDV-IZLWQMGWSA-N	238.239	0.255	10	40	BCCB	
O=C1NC(=O)C(=Cc2ccccc2O)C(=O)N1	100054037	HEVXCZUWVKUXIS-UHFFFAOYSA-N	232.195	0.142	10	40	BCCB	
O=C(NCc1ccccc1O)[C@H]1C[C@H]1[N+](=O)[O-]	84504750	OZKDKRVKNXBRHV-DTWKUNHWSA-N	236.227	0.674	10	40	BCCB	
COC(=O)C(=[N+]=[N-])C(=O)c1cccc([N+](=O)[O-])c1	4692009	WYSDTSOYJFPMNL-UHFFFAOYSA-N	249.182	0.621	10	40	BCCB	
COC(=O)[C@H](N)Cc1ccc(O)c(O)c1	19861874	XBBDACCLCFWBSI-SSDOTTSWSA-N	211.217	0.141	10	40	BCCB	
CC(=O)NCc1ccc(N2CCNC(=O)C2)cc1	41580802	FOVTYYQVJNIJJH-UHFFFAOYSA-N	247.298	0.259	10	40	BCCB	
CN1C(=O)NC(=O)/C(=C/c2cccn2C)C1=O	33498	QRRMRJCEDDHYLJ-VURMDHGXSA-N	233.227	0.117	10	40	BCCB	
COc1ccc(/N=N/[C@@H](C(=N)N)C(N)=O)cc1	8444209	AFSSXZJBQUPBPV-WWHLIQMBSA-N	235.247	0.569	10	40	BCCB	
CCN(/N=N/c1nonc1N)c1nonc1N	13151839	GVEGERVNVKOTIU-NTEUORMPSA-N	239.199	0.142	10	40	BCCB	
COC(=O)COCCOc1ccc(N)cc1	114671991	ATQCNMJKAGUTPD-UHFFFAOYSA-N	225.244	0.837	10	40	BCCB	
Nc1ccc(CC(=O)N2CCC(O)CC2)cc1	22221999	GNAPBFZFSPYWNR-UHFFFAOYSA-N	234.299	0.795	10	40	BCCB	
CO[C@H]1C=C[C@](CCNC(C)=O)(OC)O1	217479830	BMAPJSDZFKNPRO-ZJUUUORDSA-N	215.249	0.414	10	40	BCCB	
N#Cc1nonc1/N=[N+](\O)c1nonc1C#N	16136188	WGYYRCYYMIMYQT-UHFFFAOYSA-N	233.127	0.013	10	40	BCCB	
CC[C@@H](CO)NC(=O)Cc1ccc(N)cc1	35598935	CWAMRZVAWRJAJD-NSHDSACASA-N	222.288	0.698	10	40	BCCB	in-vitro
CN1C(=O)C(=Cc2ccc[nH]2)C(=O)N(C)C1=O	5719694	JWOMMAFPBJXJBP-UHFFFAOYSA-N	233.227	0.449	10	40	BCCB	
O=C1N=C(O)/C(=C\c2ccco2)C(=O)N1	9045621	XDWMFQLVGXHUJV-UHFFFAOYSA-N	206.157	0.869	10	40	BCCB	
C[C@@](N)(Cc1cc(O)c(O)cc1F)C(=O)O	1592822	GKLUURXRYFLZRT-SNVBAGLBSA-N	229.207	0.581	10	40	BCCB	
Cc1nn(C)c2c(C=S(C)(C)=O)ncnc12	218796830	SBYXIAZCMHJVSO-UHFFFAOYSA-N	238.316	0.366	10	40	BCCB	
O=C(O)Cc1cc(=O)oc2c(O)c(O)ccc12	1237931	LNRFNPKOQGRTFS-UHFFFAOYSA-N	236.179	0.831	10	40	BCCB	biogenic,in-vitro
COc1cc(O)c([C@H](C)NN)cc1OC	199535713	ANQLLDZKQGFQKU-LURJTMIESA-N	212.249	0.934	10	40	BCCB	
COCCCNC(=O)Cc1ccc(N)cc1	20154926	BNWJNWRUBCMIGO-UHFFFAOYSA-N	222.288	0.964	10	40	BCCB	
COc1ccc2c(c1)[C@H](O)[C@H](N)CN2C	225597694	VJESFHFBGDPNDZ-KOLCDFICSA-N	208.261	0.506	10	40	BCCB	
Nc1ccc(CN[C@H]2C=CS(=O)(=O)C2)cc1	575422867	WZVQUIHGJHURBV-NSHDSACASA-N	238.312	0.669	10	40	BCCB	
C/C=C(/C)C=C1C(=O)NC(=S)NC1=O	6292994	JMFSIRIIEDCXIK-HYXAFXHYSA-N	210.258	0.410	10	40	BCCB	
CN(C)C(=O)[C@]12CC[C@@H](C(=O)C1=O)C2(C)C	101103901	GTTKSLQCPGBFDN-MADCSZMMSA-N	223.272	0.649	10	40	BCCB	
O=C(O)Cc1cc(C(=O)O)cc(O)c1O	225723980	CMIODTWBBIEATN-UHFFFAOYSA-N	212.157	0.423	10	40	BCCB	
COC(=O)[C@@]12CC[C@@H](C(=O)C1=O)C2(C)C	100969888	MLJULZHISZTCCM-UPONEAKYSA-N	210.229	0.734	10	40	BCCB	
CCn1nnc(/N=N\c2nnn(CC)n2)n1	104195646	MNHJSIZTXHAUIC-FPLPWBNLSA-N	222.216	0.115	10	40	BCCB	
N=C1NC(=S)N[C@H](c2ccc(O)c(O)c2)N1	34927009	RQZKBOFZTSYNOZ-SSDOTTSWSA-N	238.272	0.098	10	40	BCCB	
O=S1(=O)C[C@H]2Nc3ccccc3N[C@H]2C1	12410176	NWKHHQLOAXTGLM-AOOOYVTPSA-N	224.285	0.690	10	40	BCCB	in-vitro
CCn1nnc(/N=N/c2nnn(CC)n2)n1	17104968	MNHJSIZTXHAUIC-BQYQJAHWSA-N	222.216	0.115	10	40	BCCB	
O=C(O)[C@H]1NCCc2cc(O)c(O)cc21	16383565	QEUZCMGJVDEESV-VIFPVBQESA-N	209.201	0.369	10	40	BCCB	
CN(CC(=O)O)/N=N/c1ccc(C(N)=O)cc1	17139041	RNZYENLJEIVJEL-OUKQBFOZSA-N	236.231	0.801	10	40	BCCB	
Nc1ccc(C[C@@H]2CC(=O)NC2=O)cc1	97100466	IRBLPZOXJHHXGE-MRVPVSSYSA-N	204.229	0.474	10	40	BCCB	in-vitro
O=C1C[C@H](S(=O)(=O)O)C(=O)c2ccccc21	100011307	HMKKIXPHBNUDHG-VIFPVBQESA-N	240.236	0.712	10	40	BCCB	
CN(C)c1ccc([C@H]2NN=C(S)NN2)cc1	6714163	MYPATLFJWAOBTG-UHFFFAOYSA-N	237.332	0.649	10	40	BCCB	
CCOC1(NC(C)=O)C(=O)c2ccccc2C1=O	256054179	VFPDYVAEIMVXRZ-UHFFFAOYSA-N	247.250	0.935	10	40	BCCB	
COc1nonc1/N=N/c1nonc1OC	16970965	LNCUNZPBSMPIMI-BQYQJAHWSA-N	226.152	0.885	10	40	BCCB	
O=C1NN=C/C1=C\NCc1cccnc1	100438588	ISVHKHNDQGZVKQ-RMKNXTFCSA-N	202.217	0.171	10	40	BCCB	
C=CC(=O)NC1(OC)C(=O)c2ccccc2C1=O	256053298	QWQWZCHXKMBLCO-UHFFFAOYSA-N	245.234	0.711	10	40	BCCB	
CCCOC1=C(C(=O)O)C=N[S@@](C)(=O)=C1	218803849	ARAXAONXAKINBK-HNNXBMFYSA-N	231.273	0.468	10	40	BCCB	
C=CC(=O)NC1(O)C(=O)c2ccccc2C1=O	227174180	AYIDDAQOFIGTQG-UHFFFAOYSA-N	231.207	0.056	10	40	BCCB	
C[C@@H]1SC(=S)N(CC(=O)O)C1=O	5552637	ILDVUBFEOIZRRJ-VKHMYHEASA-N	205.260	0.320	10	40	BCCB	
CNC(=O)[C@]12CC[C@H](C(=O)C1=O)C2(C)C	103697721	FNGKQIYARNKCMP-KBUNVGBDSA-N	209.245	0.307	10	40	BCCB	
O=C(O)c1sc(C(=O)O)c(O)c1O	1764811	YJQSEUFVWQCHCP-UHFFFAOYSA-N	204.159	0.556	10	40	BCCB	
NCCSC1(O)C(=O)c2ccccc2C1=O	1723908	IYZIHMNJNRNQDQ-UHFFFAOYSA-N	237.280	0.446	10	40	BCCB	
CN1C(=O)NC(=O)/C(=C/c2ccc(F)cc2)C1=O	4790867	QSEKERIULRAYHL-TWGQIWQCSA-N	248.213	0.917	10	40	BCCB	
CNC(=O)[C@]12CC[C@@H](C(=O)C1=O)C2(C)C	103697728	FNGKQIYARNKCMP-KGFZYKRKSA-N	209.245	0.307	10	40	BCCB	
CCCOC1=C([C@@H](C)O)C=N[S@](C)(=O)=C1	218809352	RIGNWEDZGLNEEU-ANRSDYALSA-N	231.317	0.764	10	40	BCCB	
COC(=O)[C@@H]1Cc2cc(O)c(O)cc2CN1	20611046	JVKJKADJNQEXEA-QMMMGPOBSA-N	223.228	0.285	10	40	BCCB	biogenic
C[N+](C)(C)C[C@@H](O)c1ccc(O)c(O)c1	6519610	KOCLPWNIIAMDIN-LLVKDONJSA-O	212.269	0.837	10	40	BCCB	in-vitro
CCN1C(=O)/C(=C\c2ccc[nH]2)C(=O)NC1=S	18066972	MYACENXXIJVDCZ-VURMDHGXSA-N	249.295	0.661	10	40	BCCB	
COC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1	31771164	MKFJJXIMFTXSEM-NSHDSACASA-N	225.244	0.531	10	40	BCCB	in-vitro
CN1C(=O)C(=Cc2ccncc2)C(=O)N(C)C1=O	5798120	DNNOJJCYBHOJCM-UHFFFAOYSA-N	245.238	0.515	10	40	BCCB	
C[C@H](Nc1c[nH]c(=N)nn1)c1cccnc1	1857793415	BYTPFSOZIJWBKG-ZETCQYMHSA-N	216.248	0.852	10	40	BCCB	
COC(OC)[C@@]1(OC)C=C[C@H](OC)O1	4994190	GBNDEYSVQZWALX-VXNVDRBHSA-N	204.222	0.507	10	40	BCCB	in-vitro
CC1(C)O[C@H]2[C@@H](O)[C@H](N=[N+]=[N-])CO[C@@H]2O1	5495888	YJHMOTIXDBSPSB-JRTVQGFMSA-N	215.209	0.534	10	40	BCCB	
Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1	12528122	PIVYCBLJCBAEQV-UHFFFAOYSA-N	227.227	0.691	10	40	BCCB	
O=C1NC(=S)S/C1=C\N1CCOCC1	1083159	UDBFGGJPIHSVFC-WAYWQWQTSA-N	230.314	0.308	10	40	BCCB	
O=[N+]([O-])c1ccc(C2NNC(=S)NN2)cc1	95921712	JKJYEYINQRAHQB-UHFFFAOYSA-N	239.260	0.080	10	40	BCCB	
CC(C)([N+](=O)[O-])/[N+]([O-])=N/c1nonc1N	44932701	PZQNHZWCWSVSPM-YFHOEESVSA-N	216.157	0.259	10	40	BCCB	
O=C(O)C1=NN(c2ccccc2)C(=O)[C@@H]1CCO	100124678	RECYHGJQIKPRDX-SECBINFHSA-N	248.238	0.472	10	40	BCCB	
CC(=O)C(=[N+]=[N-])C(=O)NCc1ccccc1	3882846	BDTVRTCIVNVCGA-UHFFFAOYSA-N	217.228	0.563	10	40	BCCB	
COCCOC(=O)COc1ccc(N)cc1	20155097	AEJKEVQIMSLPFN-UHFFFAOYSA-N	225.244	0.837	10	40	BCCB	
O=S(=O)(O)Nc1ccc(O)c(O)c1	83331368	OBOQCKWXQWORRU-UHFFFAOYSA-N	205.191	0.313	10	40	BCCB	
c1cc2c(cc1N1CCNCC1)OCO2	2581997	QNCWKECHSBDMPF-UHFFFAOYSA-N	206.245	0.825	10	40	BCCB	
CCc1[nH]nc(C(N)=O)c1/N=N\N(C)C	104119241	ITDFAZXRTGZMBY-SEYXRHQNSA-N	210.241	0.631	10	40	BCCB	
CN1C(=O)NC(=O)/C(=C\N2CCCCC2)C1=O	408529047	GUSFSWMBTMMODY-BQYQJAHWSA-N	237.259	0.064	10	40	BCCB	
COc1ccc2c(c1)[C@@H](O)[C@@H](N)CN2C	84772724	VJESFHFBGDPNDZ-GXSJLCMTSA-N	208.261	0.506	10	40	BCCB	
O=S1(=O)C[C@H]2Nc3ccccc3N[C@@H]2C1	4226967	NWKHHQLOAXTGLM-NXEZZACHSA-N	224.285	0.690	10	40	BCCB	in-vitro
C[C@](N)(Cc1cc(O)c(O)cc1F)C(=O)O	6067213	GKLUURXRYFLZRT-JTQLQIEISA-N	229.207	0.581	10	40	BCCB	
C[C@@H]1SC(=S)N(CCC(=O)O)C1=O	4745883	AXJBXMCGSULBJF-BYPYZUCNSA-N	219.287	0.710	10	40	BCCB	
Cc1n(C)c2c([n+]1C)C(=O)c1ccccc1C2=O	2570586	BYEZKMXJCMCQQT-UHFFFAOYSA-N	241.270	0.933	10	40	BCCB	
COc1cc([C@H](N)C(=O)O)c(O)c([N+](=O)[O-])c1	72196578	OTUANRBAUNWADZ-ZETCQYMHSA-N	242.187	0.393	10	40	BCCB	
O=C1NC(=O)C(=CNc2ccccc2O)C(=O)N1	100836363	KCUXBOYTDCWPMU-UHFFFAOYSA-N	247.210	0.054	10	40	BCCB	
Cc1ccsc1C=C1C(=O)NC(=O)NC1=O	13570591	AGWDCSSMPLTUAA-UHFFFAOYSA-N	236.252	0.806	10	40	BCCB	
Nc1ccc(Cc2nc(O)cc(=O)[nH]2)cc1	82535876	UYWUJFYKXONDKI-UHFFFAOYSA-N	217.228	0.649	10	40	BCCB	
O=C1NC(=S)NC(=O)C1=CCc1ccccc1	1621518	GLWLZEUPNHOULJ-UHFFFAOYSA-N	246.291	0.686	10	40	BCCB	
O=C(O)[C@H]1CS[C@H](c2cccc(O)c2O)N1	53457	WNYPXOJDKRDVNY-HZGVNTEJSA-N	241.268	0.886	10	40	BCCB	
CNC(=O)Cc1nnc2ccccc2n1	16189284	MQFBXIHSSUVKPT-UHFFFAOYSA-N	202.217	0.313	10	40	BCCB	
Nc1ccc(CSc2nncn2N)cc1	20396344	OTOYXJKHIABBCO-UHFFFAOYSA-N	221.289	0.866	10	40	BCCB	
O=c1nc[nH]c2nc(/N=N/SCCO)[nH]c12	1678768	RLGCLJCDVRKKQA-OUKQBFOZSA-N	240.248	0.370	10	40	BCCB	
O=C1O[C@@H](/C=C\c2ccccc2)C(=O)C1=O	12432999	OPHIATAEBWQGEF-NMTCXDENSA-N	216.192	0.763	10	40	BCCB	
CCC[C@@H](C)C=C1C(=O)NC(=S)NC1=O	5560761	NABGTMGUXZHIMT-ZCFIWIBFSA-N	226.301	0.880	10	40	BCCB	
O=C(O)Cc1cc(=O)oc2cc(O)c(O)cc12	57799	VZBNZFYHLQRFPS-UHFFFAOYSA-N	236.179	0.831	10	40	BCCB	biogenic,in-vitro
CN(C)Cc1cc(C(=O)O)cc(N)c1O	225723312	SULZPKZAALJNAS-UHFFFAOYSA-N	210.233	0.734	10	40	BCCB	
CC1(C)N[C@H](C(=O)O)Cc2cc(O)c(O)cc21	14722982	FFRYJJHJNRQBMO-QMMMGPOBSA-N	237.255	0.932	10	40	BCCB	biogenic,in-vitro
CCCOC1=C([C@H](C)O)C=N[S@@](C)(=O)=C1	218809427	RIGNWEDZGLNEEU-AYVTZFPOSA-N	231.317	0.764	10	40	BCCB	
C[C@H](NN)c1ccc(N2CCNCC2)cc1	199536756	BCHFJRDLOVBGEH-JTQLQIEISA-N	220.320	0.621	10	40	BCCB	
CCn1cc(/C=C2/SC(N)=NC2=O)cn1	2732259	VIGLAFQIAUSZIY-XVNBXDOJSA-N	222.273	0.832	10	40	BCCB	
O=C1CCc2cc(N3CCNCC3)ccc2N1	26892284	FSQOWYCPSKDQHL-UHFFFAOYSA-N	231.299	0.981	10	40	BCCB	
CS(=O)(=O)CCOc1ccc(N)cc1	37996280	BXIVECHCOYZFBT-UHFFFAOYSA-N	215.274	0.692	10	40	BCCB	
Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1C	13799737	DYOXCSCRKLLVMT-UITAMQMPSA-N	219.244	0.822	10	40	BCCB	
O=C1CSC(=S)N1NC(=O)C(F)(F)F	28629013	DNSWAVCZGHFCIA-UHFFFAOYSA-N	244.219	0.440	10	40	BCCB	
CN(C)c1ccc(CNCC(=O)O)cc1	36723308	LBOVPHRRVGGICQ-UHFFFAOYSA-N	208.261	0.927	10	40	BCCB	
CN(C)c1ccc([C@@H]2CC(=O)N=C(N)N2)cc1	20134708	NPWXPHBVSGSTBB-JTQLQIEISA-N	232.287	0.628	10	40	BCCB	
C=CC(=O)NC1(N)C(=O)c2ccccc2C1=O	256052234	MMGRMAVNIMXXGE-UHFFFAOYSA-N	230.223	0.023	10	40	BCCB	
Cc1nn(C)cc1/C=C1/SC(N)=NC1=O	2732345	MGKNKMYKOWLEQG-XVNBXDOJSA-N	222.273	0.658	10	40	BCCB	
CNC(=O)[C@]12CC[C@@](C)(C(=O)C1=O)C2(C)C	100748371	VILACKBQXRWSAV-RYUDHWBXSA-N	223.272	0.697	10	40	BCCB	
CS(=O)(=O)NCc1ccc(N)cc1	2569608	TUAUDVGBJMBLTF-UHFFFAOYSA-N	200.263	0.318	10	40	BCCB	in-vitro
CCS1=C(C(C)=O)C(=O)O[C@@H](C)C1	12433118	VGZLPCCHQPNJMD-YLTHGKPTSA-N	202.275	0.982	10	40	BCCB	
CO[C@H]1OC[C@H](N=[N+]=[N-])[C@H](OC)[C@H]1O	5063331	YHJLNJCNJOILHG-VZFHVOOUSA-N	203.198	0.044	10	40	BCCB	
N=C(N)[C@H](N=Nc1ccccc1)C(N)=O	8034690	IWQCRGGEGLIWHV-ZETCQYMHSA-N	205.221	0.560	10	40	BCCB	
CCc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1	5341610	SCFMHXCFISBWNT-UHFFFAOYSA-N	244.250	0.998	10	40	BCCB	
C[C@H]1CN(C(=O)Cc2ccc(N)cc2)CCN1	225395418	RLGNRDGAVNHIMY-JTQLQIEISA-N	233.315	0.632	10	40	BCCB	
Cc1cc(=O)oc2c(CNCCO)c(O)ccc12	32501334	BBTQCVCAOJVOQE-UHFFFAOYSA-N	249.266	0.889	10	40	BCCB	
Cc1ccccc1C=C1C(=O)NC(=O)NC1=O	3213897	YFQCFZBGKOFIMZ-UHFFFAOYSA-N	230.223	0.744	10	40	BCCB	
CC1(C)[C@@]2(CF)CC[C@@]1(C(=O)O)C(=O)C2=O	252499812	SFAXICUITRKVAK-MNOVXSKESA-N	228.219	0.985	10	40	BCCB	
CN/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O	6361260	LOEULDVYBWRIOY-CLFYSBASSA-N	245.238	0.373	10	40	BCCB	
Cc1cc(N2CCNC(=O)C2)ccc1CN	50581489	JEBJICVXVXBUMN-UHFFFAOYSA-N	219.288	0.390	10	40	BCCB	in-vitro
CCOC=C1C(=O)OC(C)(C)OC1=O	33834690	VRWNGTZFEHJVFT-UHFFFAOYSA-N	200.190	0.743	10	40	BCCB	
COc1ccc([C@H](C)NN)c(O)c1OC	199535679	JQQGTWKDWLJSGO-LURJTMIESA-N	212.249	0.934	10	40	BCCB	
Oc1ccc(CN2CCOCC2)c(O)c1O	31659444	RZRNXRJQRUGOLX-UHFFFAOYSA-N	225.244	0.636	10	40	BCCB	
CN(C)/C=C1/C(=O)NN=C1C(F)(F)F	33337135	UUZYFCRCCLIPCT-ONEGZZNKSA-N	207.155	0.480	10	40	BCCB	
CN(C)c1ccc([C@@H]2C[C@H](N)NN2)cc1	96125998	IYMQPNUPKSZZTA-WDEREUQCSA-N	206.293	0.576	10	40	BCCB	
Nc1ccc(N2CCN(C=O)CC2)cc1	16124021	JVOBBVGYFCRAKG-UHFFFAOYSA-N	205.261	0.547	10	40	BCCB	
COC(=O)[C@]12CC[C@H](C(=O)C1=O)C2(C)C	100969891	MLJULZHISZTCCM-KBUNVGBDSA-N	210.229	0.734	10	40	BCCB	
O=C1c2ccccc2C(=O)C1(O)N1CCOCC1	186851	CYINWPXMPKCHJP-UHFFFAOYSA-N	247.250	0.086	10	40	BCCB	
C[C@]1(c2ccccc2O)NC(=O)NC1=O	1685194	FMDGIPFQYDFAQT-SNVBAGLBSA-N	206.201	0.447	10	40	BCCB	
CN(C)S(=O)(=O)Cc1ccc(N)cc1	19982861	DRKYSGDBANPLKH-UHFFFAOYSA-N	214.290	0.660	10	40	BCCB	
CN(CC(=O)O)/N=N\c1ccc(C(N)=O)cc1	104228386	RNZYENLJEIVJEL-SEYXRHQNSA-N	236.231	0.801	10	40	BCCB	
COC(OC)[C@]1(OC)C=C[C@@H](OC)O1	4994191	GBNDEYSVQZWALX-CBAPKCEASA-N	204.222	0.507	10	40	BCCB	in-vitro
[N-]=[N+]=CC(=O)CN1C(=O)c2ccccc2C1=O	4837087	ANUNSXCKCWPTNL-UHFFFAOYSA-N	229.195	0.152	10	40	BCCB	
COC(=O)C(=[N+]=[N-])C(=O)c1ccccc1	4692012	NBCDTBRUCMPAJE-UHFFFAOYSA-N	204.185	0.713	10	40	BCCB	
CCS1=C(C(C)=O)C(=O)O[C@H](C)C1	12433086	VGZLPCCHQPNJMD-JNKNCIAKSA-N	202.275	0.982	10	40	BCCB	
CCOC(=O)C(=[N+]=[N-])C(=O)c1ccco1	4742522	PJQVAIYKHDPLRR-UHFFFAOYSA-N	208.173	0.696	10	40	BCCB	
O=C(O)[C@@H]1NCCc2cc(O)c(O)cc21	16383562	QEUZCMGJVDEESV-SECBINFHSA-N	209.201	0.369	10	40	BCCB	
Nc1ccc(C[C@H](CC(=O)O)C(=O)O)cc1	402646	HWEYHPQQWPDLAY-MRVPVSSYSA-N	223.228	0.987	10	40	BCCB	in-vitro
Cn1nnc2c1C(=O)c1ccccc1C2=O	1593112	QNWNDXIBGWRNOE-UHFFFAOYSA-N	213.196	0.591	10	40	BCCB	
[N-]=[N+]=C1C(=O)NCN=C1c1ccccc1	5722033	YXKNSKXQWNXFPQ-UHFFFAOYSA-N	200.201	0.234	10	40	BCCB	
CN(C)c1ccc2c(c1)N(C)C(=O)[C@H]2N	88131445	WUKZHODWLDCYMK-JTQLQIEISA-N	205.261	0.729	10	40	BCCB	
N=C(N)[C@H](/N=N\c1ccccc1)C(N)=O	100137008	IWQCRGGEGLIWHV-FNDYJBODSA-N	205.221	0.560	10	40	BCCB	in-vitro
CC1(C)O[C@H]2O[C@H](CN=[N+]=[N-])[C@H](O)[C@H]2O1	35572470	ADXRFTODQJSRBR-XZBKPIIZSA-N	215.209	0.534	10	40	BCCB	biogenic
Cc1ccc(N2C(=O)NC(=O)/C(=C\N)C2=O)cc1	100137477	BKZPRZBTKGGOSP-RMKNXTFCSA-N	245.238	0.420	10	40	BCCB	
COC(=O)c1ccc(N/C=C2\C=NNC2=O)cc1	3210182	RFLZSSBNEZPTKJ-RMKNXTFCSA-N	245.238	0.885	10	40	BCCB	
OCCn1cc(NCc2ccc(O)cc2O)cn1	256052214	MKCVBPJQEHVCTH-UHFFFAOYSA-N	249.270	0.899	10	40	BCCB	
CO[C@H]1OC[C@@H](N=[N+]=[N-])[C@@H](OC)[C@H]1O	5063326	YHJLNJCNJOILHG-GBNDHIKLSA-N	203.198	0.044	10	40	BCCB	
CNCCOCCOCCOCCN=[N+]=[N-]	201989334	WPBLXGCJBLFAOH-UHFFFAOYSA-N	232.284	0.566	10	40	BCCB	in-vitro
COC(=O)C1=C(C)C=[S@@](C)(=O)N=C1	218803139	KMHMDBGBBICUNF-CYBMUJFWSA-N	201.247	0.192	10	40	BCCB	
O=C1NC(=O)C(=Cc2ccc(F)cc2)C(=O)N1	2819839	UQCQNOXNWBHZMC-UHFFFAOYSA-N	234.186	0.575	10	40	BCCB	
Nc1ccc(C[C@H]2NC(=O)NC2=O)cc1	5589124	AHJYIHQIEHOBBE-MRVPVSSYSA-N	205.217	0.019	10	40	BCCB	in-vitro
CCC(=O)NC1(N)C(=O)c2ccccc2C1=O	256052768	OOZOCMYICNCKBW-UHFFFAOYSA-N	232.239	0.247	10	40	BCCB	
COC(OC)[C@]1(OC)C=C[C@H](OC)O1	4994192	GBNDEYSVQZWALX-APPZFPTMSA-N	204.222	0.507	10	40	BCCB	in-vitro
Nc1ccc(-n2nc(C(=O)O)cc2O)cc1	217704892	LOCVRHRRFWGJRG-UHFFFAOYSA-N	219.200	0.858	10	40	BCCB	
COC(=O)[C@@](C)(Cc1ccc(O)c(O)c1)NN	34100753	IETYBXLXKYRFEN-LLVKDONJSA-N	240.259	0.035	10	40	BCCB	in-vitro
C/C=C(\C)C=C1C(=O)NC(=S)NC1=O	1574998	JMFSIRIIEDCXIK-HWKANZROSA-N	210.258	0.410	10	40	BCCB	
CN1C(=O)C(=Cc2ccc[nH]2)C(=O)N(C)C1=S	555213	MYNAYKXWPUYHJI-UHFFFAOYSA-N	249.295	0.613	10	40	BCCB	
COc1ccc(N2CCN(C=O)CC2)cc1N	49597337	SCOMASJHKAXXFX-UHFFFAOYSA-N	235.287	0.556	10	40	BCCB	
COCC1=NNC(=O)/C1=C/NCc1ccccn1	95921753	RPUGWMHSSYXVHO-JXMROGBWSA-N	246.270	0.187	10	40	BCCB	
O=C1C[C@@H](S(=O)(=O)O)C(=O)c2ccccc21	71257450	HMKKIXPHBNUDHG-SECBINFHSA-N	240.236	0.712	10	40	BCCB	
O=C1NCCN1C(=O)Nc1ccc(O)c(O)c1	43534	JKIFSDMNFYAYFX-UHFFFAOYSA-N	237.215	0.655	10	40	BCCB	
CN(C)C(=O)Cc1nnc2ccccc2n1	16163058	YAUWGOOSYHTCFA-UHFFFAOYSA-N	216.244	0.656	10	40	BCCB	
NC1=Nc2c(ccc(O)c2O)C2=NCCN12	21948302	DYICYCAYPYBENA-UHFFFAOYSA-N	218.216	0.120	10	40	BCCB	
CC(C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1	58124713	QALMBBJHULTYQU-VIFPVBQESA-N	239.271	0.919	10	40	BCCB	in-vitro
COC(=O)c1[nH]cnc1/N=N/N(C)CCO	18141956	NJOLHMNSGBBZOV-VAWYXSNFSA-N	227.224	0.119	10	40	BCCB	
O=C1CSC(=S)N1CCP(=O)(O)O	1690140475	DFKXTNMXQGNCKC-UHFFFAOYSA-N	241.230	0.024	10	40	BCCB	
CN1CCN(c2cc3c(cc2N)OCO3)CC1	217726392	NRCZHYFJQTZULG-UHFFFAOYSA-N	235.287	0.749	10	40	BCCB	
OCCn1ccc(NCc2ccc(O)cc2O)n1	256050033	CKGDOIMAHQHIAJ-UHFFFAOYSA-N	249.270	0.899	10	40	BCCB	
CN1C(=O)/C(=C/Nc2nc[nH]n2)SC1=S	618254858	HZKSEMRLFIOVIZ-RQOWECAXSA-N	241.301	0.548	10	40	BCCB	
CC1(C)OC(=O)C(=CN2CCOCC2)C(=O)O1	544340	RHSLCBNDKHIMSH-UHFFFAOYSA-N	241.243	0.039	10	40	BCCB	
CCOC(=O)[C@@H](N)Cc1ccc(N)cc1	72201435	RAXLHWJKWFXAAE-JTQLQIEISA-N	208.261	0.702	10	40	BCCB	
CC(=O)NC1=NC(=O)/C(=C/NC2CC2)S1	618255218	RXQRJUPWZWLRPN-DAXSKMNVSA-N	225.273	0.345	10	40	BCCB	
Cc1ccc([C@@H]2OC(=O)C(=O)C2=O)cc1	1588565	OKEFWSQIRMCREF-JTQLQIEISA-N	204.181	0.731	10	40	BCCB	
O=C1O[C@H](/C=C/c2ccccc2)C(=O)C1=O	1628574	OPHIATAEBWQGEF-XCODYQFDSA-N	216.192	0.763	10	40	BCCB	
C[P@@](=O)(O)c1nccn1-c1ccc(N)cc1	95617961	MRDVNXYAQZMXMK-UHFFFAOYSA-N	237.199	0.980	10	40	BCCB	
Nc1ccc(CN[C@H]2CCS(=O)(=O)C2)cc1	83368499	ZRQOLFGWDQLOPD-NSHDSACASA-N	240.328	0.546	10	40	BCCB	
CC(=O)NC1=NC(=O)/C(=C/N(C)C)S1	618254738	HNYHGAXLWMNFFQ-XQRVVYSFSA-N	213.262	0.155	10	40	BCCB	
CCS(=O)(=O)Nc1ccc(O)c(C(=O)O)c1	11736408	GAOPCXBEKXWZKG-UHFFFAOYSA-N	245.256	0.852	10	40	BCCB	
CN(C)c1ccc([C@H]2C[C@H](N)NN2)cc1	96125999	IYMQPNUPKSZZTA-GHMZBOCLSA-N	206.293	0.576	10	40	BCCB	
NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1	19865410	YTLTVQZZOODNAT-NSHDSACASA-N	233.315	0.847	10	40	BCCB	in-vitro
CCOC(=O)[C@@H](O)Cc1ccc(N)cc1	5844424	WONRYEAJPKLIPB-JTQLQIEISA-N	209.245	0.735	10	40	BCCB	
NC1=NN[C@H](O)[C@H]1/N=N/c1ccccc1	25557666	QSJJEYIGPSKQQX-JQZVHJBSSA-N	205.221	0.333	10	40	BCCB	
Nc1cc2c(cc1N1CCOCC1)OCO2	32500115	LFZQJVRJQBIAJJ-UHFFFAOYSA-N	222.244	0.834	10	40	BCCB	
OC[C@@H](O)[C@H]1O[C@H]2C[C@H]1Nc1ccccc1N2	102818276	FZQKDSYPGNPYFV-WYUUTHIRSA-N	236.271	0.361	10	40	BCCB	
COC(=O)[n+]1ccc(N2CCOCC2)cc1	368079	WKRAUPCHLUCNGO-UHFFFAOYSA-N	223.252	0.425	10	40	BCCB	
NN(/N=N/c1nnn[nH]1)c1ccccc1	5478132	QUTUGDLHOKYQHF-SDNWHVSQSA-N	204.197	0.579	10	40	BCCB	
O=C1O[C@@H](/C=C/c2ccccc2)C(=O)C1=O	1628572	OPHIATAEBWQGEF-UCUJLANTSA-N	216.192	0.763	10	40	BCCB	
CCOC(=O)[C@H]1SC(=S)N(C)C1=O	5493313	JXNHRDXQVUHTHP-BYPYZUCNSA-N	219.287	0.408	10	40	BCCB	
COC(=O)c1ccc(C(=O)C=[N+]=[N-])cc1	4901131	FGRRUDVXKDGAOV-UHFFFAOYSA-N	204.185	0.957	10	40	BCCB	
NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1	19865406	YTLTVQZZOODNAT-LLVKDONJSA-N	233.315	0.847	10	40	BCCB	in-vitro
O=C1NC(=S)S/C1=C/c1cn[nH]n1	8627627	SBSHSBXHBJYVHR-DAFODLJHSA-N	212.259	0.294	10	40	BCCB	
COc1ccc(N2CCN(C)[C@@H](C(N)=O)C2)cc1	72361500	OROSNQLBBZJTBZ-GFCCVEGCSA-N	249.314	0.301	10	40	BCCB	
Cc1ccccc1C=C1C(=O)NC(=S)NC1=O	449547	YSWFKSUVVAQAKZ-UHFFFAOYSA-N	246.291	0.909	10	40	BCCB	
CC[C@H](CO)NC(=O)Cc1ccc(N)cc1	35598936	CWAMRZVAWRJAJD-LLVKDONJSA-N	222.288	0.698	10	40	BCCB	in-vitro
CC(=O)N[C@@H](Cc1ccccc1)C(=O)C=[N+]=[N-]	5480954	NRTIPIVQGBHJIU-NSHDSACASA-N	231.255	0.604	10	40	BCCB	
Nc1ccc(-n2c(O)c(O)n(C3CC3)c2=O)cc1	32627852	NQSXUAXYTHHZIU-UHFFFAOYSA-N	247.254	0.967	10	40	BCCB	
O=C1NC(=O)C(=CCc2ccccc2)C(=O)N1	1638342	OQEVKWNFYUSHKF-UHFFFAOYSA-N	230.223	0.522	10	40	BCCB	
CN(C)CCNCc1ccc(O)c(O)c1	22141810	LCBTUDIELATKFG-UHFFFAOYSA-N	210.277	0.749	10	40	BCCB	
O=C1NC(=O)C(=CC2CCCCC2)C(=O)N1	8734939	MUUDQORHJIUFKQ-UHFFFAOYSA-N	222.244	0.859	10	40	BCCB	
Oc1cc(-c2nnn[nH]2)cc(Cl)c1O	34929191	FZFYLXRCIFZRTA-UHFFFAOYSA-N	212.596	0.931	10	40	BCCB	
Cn1cc(COc2ccc(N)cc2)nn1	91915807	BHOGIOIYBOQHBR-UHFFFAOYSA-N	204.233	0.976	10	40	BCCB	
CC(=O)C(=O)[C@]12CC[C@@H](O1)[C@H]1COC(=O)[C@@]12C	100716237	AJIHNNVFCAPNDV-VNOQCFOKSA-N	238.239	0.255	10	40	BCCB	
O=C(O)[C@@H]1CS[C@@H](c2cccc(O)c2O)N1	53458	WNYPXOJDKRDVNY-RCOVLWMOSA-N	241.268	0.886	10	40	BCCB	
CCOC(=O)c1c(N)nn2c(O)cc(C)nc12	104028288	RHPAIDGMLIGKPU-UHFFFAOYSA-N	236.231	0.502	10	40	BCCB	
CN(C)/C=C1/C=C(/C=C2\C=CC(=O)O2)OC1=O	31973702	YURBPCHZFZUXLF-SOKJVCRVSA-N	233.223	0.870	10	40	BCCB	
CN1C(=O)/C(=C/NCCCO)SC1=S	618255371	ZBOYAPZAZQXWRU-WAYWQWQTSA-N	232.330	0.290	10	40	BCCB	
Cc1cccc(C=C2C(=O)NC(=O)NC2=O)c1	1621519	JZXHTWPQBJLZIU-UHFFFAOYSA-N	230.223	0.744	10	40	BCCB	
O=C1NC(=S)S/C1=C\c1cn[nH]n1	4879420	SBSHSBXHBJYVHR-RJRFIUFISA-N	212.259	0.294	10	40	BCCB	
CN(Cc1ccccc1O)C(=O)c1nc[nH]n1	95040374	JTPYQULFLNMFPH-UHFFFAOYSA-N	232.243	0.783	10	40	BCCB	
CN(C)c1ccc([C@@H]2CNCCN2)cc1	96305486	ZGRWHFVHAULXAQ-LBPRGKRZSA-N	205.305	0.987	10	40	BCCB	in-vitro
CC1(C)[C@]2(C)CC[C@]1(C(N)=O)C(=O)C2=O	100746485	AIIWBFBLBSNDKB-GHMZBOCLSA-N	209.245	0.436	10	40	BCCB