smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C	95871093	SAPOKSCJFHTFLH-UHFFFAOYSA-N	324.450	2.413	30	30	DEEC	
Cc1cc(C)n(NC(=S)NCc2cccs2)c(=O)c1C#N	79073	RRYGSJWPXAWIHS-UHFFFAOYSA-N	318.427	2.017	30	30	DEEC	
Cc1cc(/C=N/NS(=O)(=O)c2ccc(F)c(Cl)c2)no1	123889	ZSRIOUQPKYSYFR-MKMNVTDBSA-N	317.729	2.088	30	30	DEEC	
CCOC(=O)CC[C@](C#N)(c1cccs1)N1CCOCC1	20413009	BIHSADMHBMUVJL-HNNXBMFYSA-N	308.403	2.142	30	30	DEEC	
Cc1cc(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cc2)no1	8536191	GSEFZXMZTVCCHD-UHFFFAOYSA-N	313.235	2.479	30	30	DEEC	
O=C(C=CN1CCC2(CC1)OCCO2)C(F)(F)C(F)(F)F	2265272019	GHTMHHVCTKBCNL-UHFFFAOYSA-N	315.238	2.106	30	30	DEEC	
S=C(N/N=C/c1cccnc1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12	252427885	JJXPUKQXKASOFA-GWNMDLEESA-N	312.442	2.480	30	30	DEEC	
NC(=S)NN=Cc1coc2c(Cl)cc(Cl)cc2c1=O	1082838548	NYFRVIVYZZQZES-UHFFFAOYSA-N	316.169	2.267	30	30	DEEC	
CS(=O)(=O)O[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1	4301152	KCBVXUKYUSTFMR-JKSUJKDBSA-N	318.350	2.348	30	30	DEEC	
Cc1nn(-c2ccccc2)nc1C(=O)ONC(=O)c1ccccc1	1036358	QIHFVXTYTHTCFS-UHFFFAOYSA-N	322.324	2.078	30	30	DEEC	
N#C[C@@]1(CN2C(=O)C3(OCCO3)c3ccccc32)CC=CCC1	86073	JGKASGIGKCNZFM-QGZVFWFLSA-N	310.353	2.483	30	30	DEEC	
O=C1C(Br)=C(Br)C(=O)c2ncccc21	1631080	CPZKOUMVYNIHQE-UHFFFAOYSA-N	316.936	2.462	30	30	DEEC	in-vivo
COC(=O)Cc1ccc(Cl)cc1B1OC(C)(C)C(C)(C)O1	380947819	PROFYEDEWSFRLP-UHFFFAOYSA-N	310.586	2.355	30	30	DEEC	
Cc1c(C(=O)c2cnc(N=CN(C)C)s2)sc2ncnn12	602987232	QPZRGIYEGSSYHF-UHFFFAOYSA-N	320.403	2.008	30	30	DEEC	
COc1ccc(OC)c(S(=O)(=O)Oc2ccc(C#N)cc2)c1	2158436	IORYRRDRZKZFFW-UHFFFAOYSA-N	319.338	2.343	30	30	DEEC	
Cc1ccc(S(=O)(=O)ON=C2C(=O)CC(C)(C)CC2=O)cc1	39325691	CAGDUSAQZVOWKU-UHFFFAOYSA-N	323.370	2.015	30	30	DEEC	
N#Cc1ccc([C@@H]([C@@H](O)Cc2ccc(F)cc2)n2cncn2)cc1	3604394	SLJZVZKQYSKYNV-ROUUACIJSA-N	322.343	2.482	30	30	DEEC	in-man
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](CC(C)=O)OC(C)=O)=CC[C@H]12	4098228	DPSCQKGSAHTWSP-LDYRWJSCSA-N	306.358	2.351	30	30	DEEC	biogenic,in-vitro
CC1(C)OB(c2ccc(CN3CCCCC3)nc2)OC1(C)C	382613171	XIUCVZJOYZRGJA-UHFFFAOYSA-N	302.227	2.367	30	30	DEEC	
N#CCCN(C[C@H]1CCCO1)C(=S)N[C@H]1C[C@H]2C=C[C@H]1C2	100242508	QDRYAODTKJDCNU-XQLPTFJDSA-N	305.447	2.220	30	30	DEEC	
CC1(C)OB(c2cncn2COCC[Si](C)(C)C)OC1(C)C	208754918	PWKTXUCONPEUTJ-UHFFFAOYSA-N	324.306	2.495	30	30	DEEC	
N/C(=N/OC(=O)Nc1ccccc1)[C@H]1COc2ccccc2O1	8552919	LPGNDHZNBMPAEY-CQSZACIVSA-N	313.313	2.347	30	30	DEEC	
C[C@]12CC[C@@H]3[C@@H]([C@H](O)C[C@]45O[C@H]4[C@@H](O)CC[C@]35C)[C@H]1CCC2=O	2265351360	FWBNBSCXLRZGLQ-LCMZICCHSA-N	320.429	2.061	30	30	DEEC	
O=C(/C=C/[C@H]1[C@H](O)C[C@@H]2OC(=O)C[C@@H]21)CCc1ccccc1	35322637	DXHLFWCSZHEXLL-CTOAQQQNSA-N	300.354	2.057	30	30	DEEC	
COc1cc(/C=N/NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)ccc1O	105391445	GOOGNNJDJPBQBT-FBAGKHPPSA-N	319.430	2.387	30	30	DEEC	
CCCC(=O)/C(=C\Nc1ccc(C(=O)OC)o1)C(=O)OCC	100236846	ZTKGCZWWMLWTSR-MDZDMXLPSA-N	309.318	2.294	30	30	DEEC	
O=C1CN(c2ccccc2F)C(=O)CN1/N=C/c1cccs1	160301	KKDYBJBWTOAZGO-CAOOACKPSA-N	317.345	2.097	30	30	DEEC	
Cc1cc(C)n(NC(=S)NC2CCCCC2)c(=O)c1C#N	13658873	GCPQDJBTMAZVIR-UHFFFAOYSA-N	304.419	2.088	30	30	DEEC	
C#CCOC(=O)Nc1cnc(OCCOC)c(C(F)(F)F)c1	4335913	NUJYPBCTANVOIH-UHFFFAOYSA-N	318.251	2.307	30	30	DEEC	
C=C[C@@]12CN(C)[C@H]3[C@@H]1[C@@]1(C(=O)Nc4ccccc41)[C@H]1C[C@@H]2[C@H]3CO1	101716617	NFYYATWFXNPTRM-RBWBFBIXSA-N	322.408	2.028	30	30	DEEC	
N[C@@H]1CCC=C(COC(=O)CN2C=CC=Cc3ccccc32)C1=O	299803262	DPFRGCUMOASAIE-MRXNPFEDSA-N	324.380	2.193	30	30	DEEC	
N/C(CC(=O)Nc1ccc(F)cc1)=N\OC(=O)c1cccs1	4300245	NYONEBMSCYPROQ-UHFFFAOYSA-N	321.333	2.345	30	30	DEEC	
C[C@]12CC[C@@H]3[C@H]([C@H](O)C[C@]45O[C@H]4[C@@H](O)CC[C@]35C)[C@H]1CCC2=O	2265351361	FWBNBSCXLRZGLQ-PKDNOXPFSA-N	320.429	2.061	30	30	DEEC	
OCC1(CO)CS/C(=N\c2cc(Cl)cc(Cl)c2)N1	13464646	MBSMXEUUHQEYIQ-UHFFFAOYSA-N	307.202	2.041	30	30	DEEC	
COC(=O)C1(c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)CC1	382578868	BHDNFSFPGLASGC-UHFFFAOYSA-N	320.169	2.330	30	30	DEEC	
CN(C)/C=N/c1nnc(Sc2ccc([N+](=O)[O-])cn2)s1	2148953	ILDKYDLCYRRKBD-WUXMJOGZSA-N	310.364	2.214	30	30	DEEC	
N#CCCN(C[C@@H]1CCCO1)C(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2	100242505	QDRYAODTKJDCNU-ZQDZILKHSA-N	305.447	2.220	30	30	DEEC	
N#Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)OC2	147996	QJANMRDJLQDLIP-UHFFFAOYSA-N	314.322	2.029	30	30	DEEC	
CN1c2ccccc2C(=O)C(=C2SCCS2)S1(=O)=O	170536	JYCRTGLJNILANA-UHFFFAOYSA-N	313.425	2.298	30	30	DEEC	
C=C(Br)CC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O	2039734	ZGVCLZRQOUEZHG-ZETCQYMHSA-N	317.183	2.074	30	30	DEEC	
COc1cccc(/C=N/NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)c1O	104611927	ZHGCJBOHOQMSQH-DYSYQPGKSA-N	319.430	2.387	30	30	DEEC	
CCOC(=O)CC[C@@](C#N)(c1cccs1)N1CCOCC1	20413011	BIHSADMHBMUVJL-OAHLLOKOSA-N	308.403	2.142	30	30	DEEC	
COc1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1OC	172739	IVPUEDAJMCPDQP-UHFFFAOYSA-N	318.354	2.376	30	30	DEEC	
COC(=O)C1=CC=C(C)C(=O)[C@]1(C)c1ccccc1OC(C)=O	32249631	PHOMRWLFISONIP-GOSISDBHSA-N	314.337	2.498	30	30	DEEC	
CC(C)(C)C(=O)O/N=C(\N)c1ccc(-c2csnn2)cc1	15924211	QWZWXSSZKBNZBE-UHFFFAOYSA-N	304.375	2.415	30	30	DEEC	
[CH2]CCCC[C@](O)(C#CC)C(=O)O[C@@H]1C2CCN(CC2)[C@H]1C	100075371	FXCONCDPTCWGTE-QILLFSRXSA-N	306.426	2.161	30	30	DEEC	
N#Cc1sc2nc3ccccc3n2c1/N=C/N1CCOCC1	154506	BLCLLTSAPBTPHF-LICLKQGHSA-N	311.370	2.413	30	30	DEEC	
O=[N+]([O-])c1ccc(/C=N/NC(=S)NNc2ccccc2)s1	4377397	STUHIZCFZODPGF-MDWZMJQESA-N	321.387	2.481	30	30	DEEC	
Cc1ccc(S(=O)(=O)ON(C)C(=O)OC(C)(C)C)cc1	238296747	ZQCMKORYYUNZPB-UHFFFAOYSA-N	301.364	2.482	30	30	DEEC	
COc1cc(/C=N\n2c(C)n[nH]c2=S)cc(OC)c1OC	4698704	LPBWGSVZXCJEJD-AUWJEWJLSA-N	308.363	2.157	30	30	DEEC	
Cc1noc(C)c1C(=O)Oc1ccc(-c2n[nH]nc2C#N)cc1	109489	CNXCQNNJQJMYQB-UHFFFAOYSA-N	309.285	2.167	30	30	DEEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc([N+](=O)[O-])cc1	4337424	KQCNLXLICSKTOG-OVCLIPMQSA-N	317.305	2.249	30	30	DEEC	
CON=C(C)c1ncc(C(F)(F)F)cc1N1CCOCC1	254442895	PMVFZPSXJMZDBZ-UHFFFAOYSA-N	303.284	2.307	30	30	DEEC	
COC(=O)C1=C(C)NC(=O)[C@@H]1C=NOCc1ccc(Cl)cc1	255998530	RAXLXPGBNWVKJN-GFCCVEGCSA-N	322.748	2.035	30	30	DEEC	
COC(=O)C/C(=N\Nc1ccccc1C(F)(F)F)C(=O)OC	4709644	JGAQSCJZTIVETM-VCHYOVAHSA-N	318.251	2.209	30	30	DEEC	
O=S(=O)(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	111899363	GWJVUODILLGCGD-UHFFFAOYSA-N	300.098	2.300	30	30	DEEC	
COC(=O)[C@H]1C[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]1C2	100243181	TZTQRSNAEGJCTL-REBRKWNGSA-N	324.398	2.288	30	30	DEEC	
COc1cccc(/C=N/NC(=S)NCc2ccco2)c1OC	13658789	LKSVCIZTFNRRMT-RQZCQDPDSA-N	319.386	2.295	30	30	DEEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C\c1ccccc1[N+](=O)[O-]	4344410	FDKAVUJOHKAINP-NVNXTCNLSA-N	317.305	2.249	30	30	DEEC	
C[C@H](Oc1ccccc1)c1ccnc2nc(N=CN(C)C)nn12	254481571	ZWYOQNMHRGTUPL-LBPRGKRZSA-N	310.361	2.486	30	30	DEEC	
CC(C)(C)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O	38648056	WKDVTRCQGQPBNB-UHFFFAOYSA-N	306.343	2.071	30	30	DEEC	
Cc1cc(C(=O)O/N=C(\N)c2ccccc2)nn1C(C)(C)C	8536247	KUPHDFBTVRWGCC-UHFFFAOYSA-N	300.362	2.424	30	30	DEEC	
N#Cc1ccc([C@H]([C@H](O)Cc2ccc(F)cc2)n2cncn2)cc1	3604392	SLJZVZKQYSKYNV-QZTJIDSGSA-N	322.343	2.482	30	30	DEEC	in-man
C=C1C(=O)O[C@@H]2CC(C)=C(CCCOC(C)=O)[C@H](C)[C@@H](O)[C@H]12	245328873	QKVABRCMWRXFAF-ZWMNYZCKSA-N	308.374	2.145	30	30	DEEC	biogenic
CCN(CC)C(=O)C[N+]1(C)CCC(C=O)(c2ccccc2)CC1	33638918	UJQZPGBDEWRAGF-UHFFFAOYSA-N	317.453	2.232	30	30	DEEC	
CC(C)(C)OC(=O)N[C@H](CC=O)C(=O)OCc1ccccc1	34278086	HCCRSOLUESXFBI-CYBMUJFWSA-N	307.346	2.212	30	30	DEEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccccc1OC	4336902	MBHIAHMTTKESMM-CXUHLZMHSA-N	302.334	2.349	30	30	DEEC	
N/C(=N/OC(=O)Nc1ccccc1)[C@@H]1COc2ccccc2O1	4361895	LPGNDHZNBMPAEY-AWEZNQCLSA-N	313.313	2.347	30	30	DEEC	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)nc2)cc1	888084896	KXDBQTCGWYWICH-CXUHLZMHSA-N	309.778	2.356	30	30	DEEC	
O=C(NCc1ccccc1)c1cc2c(nc1O)CCCC2=NO	309947375	KZLFHFDODGOXMM-UHFFFAOYSA-N	311.341	2.232	30	30	DEEC	
O=C1C(=O)N(CCc2ccccc2)C/C1=C\c1ccc(O)cc1	31318837	CQRXJOQMCAPGOL-FOWTUZBSSA-N	307.349	2.430	30	30	DEEC	
CCOC(=O)C(=CNc1cccc(F)c1C#N)C(=O)OCC	2161310	UCNAYOGTBFYXJS-UHFFFAOYSA-N	306.293	2.119	30	30	DEEC	
S=C(N/N=C/c1ccc2c(c1)OCO2)N[C@@H]1C[C@H]2CC[C@H]1C2	102933180	CIPLAOCVPWWWNA-GQVPPSQOSA-N	317.414	2.402	30	30	DEEC	
C[C@]12CC[C@@H]3[C@@H]([C@@H]1CCC2=O)[C@H](O)C[C@]12O[C@H]1[C@@H](O)CC[C@]32C	2265351358	FWBNBSCXLRZGLQ-ADDBZSIWSA-N	320.429	2.061	30	30	DEEC	
C=C(Br)CC1([C@H](C)CCC)C(=O)NC(=O)NC1=O	2039733	ZGVCLZRQOUEZHG-SSDOTTSWSA-N	317.183	2.074	30	30	DEEC	
CN(C)C=NC(=O)NOCc1ncc(C(F)(F)F)cc1Cl	2265278890	REOAGJMRVKYYTR-UHFFFAOYSA-N	324.690	2.485	30	30	DEEC	
CN1c2ccsc2C(=O)/C(=C/Nc2cccnc2)S1(=O)=O	5994176	ZPVAMLNOWSHIKN-FLIBITNWSA-N	321.383	2.059	30	30	DEEC	
COC(=O)C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)OC	13468880	ARJUOJLEABRMJK-MHWRWJLKSA-N	319.144	2.497	30	30	DEEC	
COC1=CC(O)=C(OC)[C@H](O)[C@@H]1C(=O)/C=C/c1ccccc1	100058401	VADQFSASSSGAFZ-GUFYHEMZSA-N	302.326	2.206	30	30	DEEC	
CCOC(=O)/C(=N\Nc1cccc(C)c1)c1csc(N)n1	12366836	GGOIITPOENQNDB-PDGQHHTCSA-N	304.375	2.413	30	30	DEEC	
C[C@]12CC[C@H]3[C@@H]([C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC2=O	2265351332	DMBNXBPQAUSLJS-HMPBWWCMSA-N	320.429	2.061	30	30	DEEC	
COC(=O)C/C(=N/Nc1ccc(C(F)(F)F)cc1)C(=O)OC	4390078	QPILVWRZPSYRRA-ZDLGFXPLSA-N	318.251	2.209	30	30	DEEC	
CN(C)C(=O)O/N=C(\N)c1ccc(C2SCCS2)cc1	4382688	MQMMTFMFXCGYCV-UHFFFAOYSA-N	311.432	2.484	30	30	DEEC	
CC(=O)N(O)CC(=O)Nc1ccccc1C(=O)c1ccccc1	83443	KDMBLRQUPOVTHE-UHFFFAOYSA-N	312.325	2.094	30	30	DEEC	
Cc1ccc(S(=O)(=O)N(CCC#N)C[C@H]2CCCO2)cc1	4323809	KRTMUMHKRATTAK-CQSZACIVSA-N	308.403	2.078	30	30	DEEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C\c1ccc(N(C)C)cc1	33384438	GXSNSXGLYNPSGK-YVLHZVERSA-N	315.377	2.407	30	30	DEEC	
N/C(=N\OC(=O)N1CCOCC1)c1c(Cl)cccc1Cl	4394837	WZUYTFFZCINVBV-UHFFFAOYSA-N	318.160	2.083	30	30	DEEC	
C[C@]12CC[C@H]3[C@@H]([C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC2=O	2265351331	DMBNXBPQAUSLJS-FGSZAHIYSA-N	320.429	2.061	30	30	DEEC	
Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H]3C[C@H]2[C@@H]([N+](=O)[O-])C3)cc1	107100121	DBUTUPHCSIRUQR-DOERSZECSA-N	311.359	2.144	30	30	DEEC	
C=CCON/C(CCC)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	111365141	CBLVUXPPNHUKDE-CMPYXILNSA-N	323.389	2.105	30	30	DEEC	
N#Cc1cccnc1N1CCN(C(=O)Nc2ccccc2)CC1	19834961	KCXHGBYXSKUWKU-UHFFFAOYSA-N	307.357	2.307	30	30	DEEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H]3CC[C@H]2[C@@H](O)C3)cc1	102924054	VCJFSTFQGVERGM-CLWVCHIJSA-N	310.415	2.497	30	30	DEEC	
O=C[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O	79016700	VRVUSPXPDOBZNL-ZDUSSCGKSA-N	324.292	2.001	30	30	DEEC	
CCOC(=O)[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1NC(=O)OCc1ccccc1	32099032	ZHFOGDSEFGVVOI-CBBWQLFWSA-N	319.357	2.022	30	30	DEEC	
C[C@@]12CC[C@H]3[C@@H]([C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC2=O	2265351329	DMBNXBPQAUSLJS-AUPHNCBASA-N	320.429	2.061	30	30	DEEC	
CN(C)/C=C/C(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O	4394579	LPSYOBJCAFRXBU-VQHVLOKHSA-N	303.749	2.144	30	30	DEEC	
Cc1ccc(NC(=S)[C@H](C#N)C(=O)N2CCOCC2)c(C)c1	143792	OZFXKKWBNRWDLH-ZDUSSCGKSA-N	317.414	2.041	30	30	DEEC	
O=C1[C@H](C=NOCc2ccc(F)cc2)CCN1c1ncccn1	2265279454	HHTMPNJOMVCUJI-ZDUSSCGKSA-N	314.320	2.171	30	30	DEEC	
C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C[C@]12O[C@H]1[C@@H](O)CC[C@]32C	2265351359	FWBNBSCXLRZGLQ-DNNXFHJSSA-N	320.429	2.061	30	30	DEEC	
COC(=O)[C@@H]1CCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21	585164017	YVNGLEYAQHZCKP-CYBMUJFWSA-N	302.179	2.189	30	30	DEEC	
N#C[C@@H](C(=O)N1CCOCC1)C(=S)Nc1ccccc1Cl	143803	UDFMSZYEYWBJIM-SNVBAGLBSA-N	323.805	2.078	30	30	DEEC	
N#C[C@]1(CN2C(=O)C3(OCCO3)c3ccccc32)CC=CCC1	86074	JGKASGIGKCNZFM-KRWDZBQOSA-N	310.353	2.483	30	30	DEEC	
C=CCn1c(=S)[nH]c2c(OC)c(OC)c(OC)cc2c1=O	90768	IYXBJZBPNAMVED-UHFFFAOYSA-N	308.359	2.271	30	30	DEEC	
CCNc1c(C#N)c(C#N)c(N)c2c1C(=O)c1ccccc1C2=O	5114773	SHLWDQRKKVHJIM-UHFFFAOYSA-N	316.320	2.219	30	30	DEEC	
CON=Cc1ccc(OC)c(Oc2nc(OC)cc(OC)n2)c1	254385546	APSWQFIHPVYIID-UHFFFAOYSA-N	319.317	2.275	30	30	DEEC	
CN1c2ccsc2C(=O)/C(=C\Nc2ccncc2)S1(=O)=O	4695255	MEPLJRANKJYFHI-DHZHZOJOSA-N	321.383	2.059	30	30	DEEC	
C=CC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1	4377401	QWTNNZCOXBUMHC-NSHDSACASA-N	323.805	2.442	30	30	DEEC	
Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(Cl)c(Cl)c2)n1	18179222	TUHADVIMLWNXDO-UHFFFAOYSA-N	312.160	2.443	30	30	DEEC	
N/C(=N\O)c1cccc(C(=O)N2CCc3sccc3C2)c1	37338408	NLELACPEUOHUJI-UHFFFAOYSA-N	301.371	2.041	30	30	DEEC	
O=C(ON=C1CCC2(CC1)OCCO2)c1cccc([N+](=O)[O-])c1	162265	FQDOIHWFYNPCRH-UHFFFAOYSA-N	320.301	2.425	30	30	DEEC	
O=[N+]([O-])c1ccc(/C=N/NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)cc1	100242589	NGSNIKMIAFFSKP-KDZHFJGFSA-N	316.386	2.357	30	30	DEEC	
COC1=CC(O)=C(OC)[C@@H](O)[C@@H]1C(=O)/C=C/c1ccccc1	100058404	VADQFSASSSGAFZ-USQNJUIBSA-N	302.326	2.206	30	30	DEEC	
COC(=O)c1ccc2c(c1)CC[C@@](CCC#N)(C(=O)OC)C2	585164136	NNJZOEWIVKZAHU-QGZVFWFLSA-N	301.342	2.425	30	30	DEEC	
Cc1cc(C(=O)O/N=C(\N)COc2cccc(Cl)c2)no1	8556459	WLUDKOSAWDVWNP-UHFFFAOYSA-N	309.709	2.144	30	30	DEEC	
O=C1[C@@H](C=NOCc2ccc(F)cc2)CCN1c1ncccn1	2265279453	HHTMPNJOMVCUJI-CYBMUJFWSA-N	314.320	2.171	30	30	DEEC	
Cc1noc(C)c1S(=O)(=O)N(CCC#N)Cc1ccccc1	4325322	NMKNTFVRWUXKDL-UHFFFAOYSA-N	319.386	2.396	30	30	DEEC	
S=C(N/N=C/c1[nH]ncc1Br)Nc1ccccc1	78370	RZDOAEYLBBUURZ-VGOFMYFVSA-N	324.207	2.493	30	30	DEEC	
CC1(C)OB(c2ccccc2OCCN2CCCC2)OC1(C)C	231432239	IDFOIQIJICPWMH-UHFFFAOYSA-N	317.238	2.460	30	30	DEEC	
CN1[C@H]2CC[C@H]1CC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)C2	100244378	VDENBPRDXQJZAX-KBPBESRZSA-N	303.318	2.364	30	30	DEEC	
O=C(Cc1c[nH]c2ccccc12)ON1C(=O)c2ccccc2C1=O	137723691	DPOYWOPMHWLHTF-UHFFFAOYSA-N	320.304	2.465	30	30	DEEC	
CC(C)(C)C(=O)OC/C(N)=N/OC(=O)c1ccc(Cl)cc1	4382895	ZNQNCYOOTLUQRV-UHFFFAOYSA-N	312.753	2.358	30	30	DEEC	
CONC=Nc1nc2nccc(C=Cc3ccc(F)cc3)n2n1	2265279139	MLJQHOFRYNPVBR-UHFFFAOYSA-N	312.308	2.245	30	30	DEEC	
COC(=O)[C@H]1CCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21	585164020	YVNGLEYAQHZCKP-ZDUSSCGKSA-N	302.179	2.189	30	30	DEEC	
COC(=O)CCc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1	203740494	UPGBYSMKWRWLIZ-UHFFFAOYSA-N	320.194	2.100	30	30	DEEC	
C[C@@H](Oc1ccccc1)c1ccnc2nc(N=CN(C)C)nn12	254481570	ZWYOQNMHRGTUPL-GFCCVEGCSA-N	310.361	2.486	30	30	DEEC	
CCCc1cc(=O)[nH]c(/N=C(/N)Nc2ccc(F)cc2F)n1	18190634	XYDGUJRZYALOKJ-UHFFFAOYSA-N	307.304	2.059	30	30	DEEC	
CCCCCCCCCC(=O)[C@H](C(=O)O)[C@@H](O)C[N+](C)(C)C	100101247	QDFUGZFFTZZWFP-HOTGVXAUSA-O	316.462	2.464	30	30	DEEC	
C=CCNC(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12	38179175	GLWGCONAZKHCIA-UHFFFAOYSA-N	317.349	2.040	30	30	DEEC	
CC(C)(C)OC(=O)N1CCc2cc(C#N)ccc2[C@H]1C(=O)O	584880005	SPRYNACNFPAEMP-ZDUSSCGKSA-N	302.330	2.477	30	30	DEEC	
Cc1ccc(S(=O)(=O)N(CCC#N)Cc2cccnc2)cc1	4307064	JEFVYVJYOABCEB-UHFFFAOYSA-N	315.398	2.495	30	30	DEEC	
C#CCOCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1	2265385813	XSYMWDQAAGJRIG-UHFFFAOYSA-N	323.352	2.109	30	30	DEEC	
CN1C(=O)[C@]2(C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)c2ccccc21	2265385818	YCTMOJXTEUXCFN-BBATYDOGSA-N	321.336	2.055	30	30	DEEC	
N/C(=N\OC(=O)c1csnn1)c1ccc(C(F)(F)F)cc1	13658552	MDXBEQCLQHEBTJ-UHFFFAOYSA-N	316.264	2.034	30	30	DEEC	
COc1cccc(NC(=S)[C@H](C#N)C(=O)N2CCCC2)c1	143817	QGIASADJBFPJNZ-ZDUSSCGKSA-N	303.387	2.197	30	30	DEEC	
COC(=O)CCN(O)C(=O)CCCCCCCCN(C)C	96023967	KDYRPQNFCURCQB-UHFFFAOYSA-N	302.415	2.060	30	30	DEEC	
CC1(C)OB(c2ccc(-c3nnc(N)s3)c(F)c2)OC1(C)C	224808560	FVPGJWLSAAMOOW-UHFFFAOYSA-N	321.186	2.226	30	30	DEEC	
Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H]3C[C@H]2[C@H]([N+](=O)[O-])C3)cc1	107100119	DBUTUPHCSIRUQR-SCUASFONSA-N	311.359	2.144	30	30	DEEC	
COC(=O)c1sccc1N/N=C(\C#N)C(=O)c1ccco1	125816	LBJQBFZPQFURPJ-CXUHLZMHSA-N	303.299	2.302	30	30	DEEC	
Cc1nc(/C(N)=N/OC(=O)c2ccccc2)c(C(F)(F)F)o1	4382913	WOFVWJYWGYODQH-UHFFFAOYSA-N	313.235	2.479	30	30	DEEC	
[CH2]CCCC[C@](O)(C#CC)C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C	263589175	FXCONCDPTCWGTE-UWWQBHOKSA-N	306.426	2.161	30	30	DEEC	
COc1ccc(C(=O)c2conc2C(=O)C=CN(C)C)cc1	2265279040	FGTHKNQQFGIAJI-UHFFFAOYSA-N	300.314	2.172	30	30	DEEC	
S=C(N/N=C/c1ccc2c(c1)OCO2)N[C@H]1C[C@H]2CC[C@H]1C2	102933183	CIPLAOCVPWWWNA-KNNCIGGSSA-N	317.414	2.402	30	30	DEEC	
S=C(N/N=C/c1cccnc1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]12	252427888	JJXPUKQXKASOFA-ZEWYPFMCSA-N	312.442	2.480	30	30	DEEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H]3CC[C@H]2[C@H](O)C3)cc1	102924053	VCJFSTFQGVERGM-OCVGTWLNSA-N	310.415	2.497	30	30	DEEC	
O=C1N[C@H](C(=O)O)CSCCCCCCC[C@@H]1CS	11688000	IEXLNMCXTFFDIL-MNOVXSKESA-N	305.465	2.189	30	30	DEEC	
CC(=O)N(OS(=O)(=O)O)c1ccc(-c2ccccc2)cc1	5159935	UOXPZUNAFALTKU-UHFFFAOYSA-N	307.327	2.441	30	30	DEEC	
C/C=C(/C)C(=O)OCc1nccc2c1C(=O)C(OC)=C(C)C2=O	14685418	JGSPEFLRDJUZIE-UITAMQMPSA-N	315.325	2.390	30	30	DEEC	
Cc1cc(C)n(C(=O)C(C#N)=NNc2ccccc2[N+](=O)[O-])n1	254398363	BKMRBYHXWXDJNA-UHFFFAOYSA-N	312.289	2.040	30	30	DEEC	
COC(=O)C1=C(C)NC(=O)[C@H]1C=NOCc1ccc(Cl)cc1	255998531	RAXLXPGBNWVKJN-LBPRGKRZSA-N	322.748	2.035	30	30	DEEC	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cccc(C)n2)cc1	153935	RLDFROKFPAGJLI-UHFFFAOYSA-N	305.359	2.413	30	30	DEEC	
CC(=NNc1cccc(F)n1)C(=NO)C(=O)Nc1ccccc1	254822452	RRYSGIDYPORIER-UHFFFAOYSA-N	315.308	2.477	30	30	DEEC	
CCOC(=O)c1cc(/C(C)=N/OC(=O)c2ccccc2)on1	123705	BRKJPVFVTAGZMF-MHWRWJLKSA-N	302.286	2.432	30	30	DEEC	
Cc1cc(C)n2ncc(/C(N)=N/OC(=O)Nc3ccccc3)c2n1	13658408	YAKVPJGJZAZLHW-UHFFFAOYSA-N	324.344	2.215	30	30	DEEC	
CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=N)c(C#N)c1C	132090	CREUAWVGLLWKPY-UHFFFAOYSA-N	316.748	2.362	30	30	DEEC	
C=CCON/C(CCC)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O	111365144	CBLVUXPPNHUKDE-YPDDLIOESA-N	323.389	2.105	30	30	DEEC	
N/C(=N\OC(=O)c1c(F)cccc1F)c1cccc([N+](=O)[O-])c1	8552764	BLGRMOHPIREIMQ-UHFFFAOYSA-N	321.239	2.350	30	30	DEEC	
C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	77293378	RONQVEAZNZIVHW-BHJGDWCPSA-N	314.425	2.463	30	30	DEEC	in-vitro
COc1cccc(/C=N/NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)c1O	104611924	ZHGCJBOHOQMSQH-VGMIJLBHSA-N	319.430	2.387	30	30	DEEC	
C[C@]12CC[C@@H]3[C@H]([C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC2=O	2265351330	DMBNXBPQAUSLJS-FCKLQSOVSA-N	320.429	2.061	30	30	DEEC	
C=CCNC(=O)COc1ccc2c(c1C)OC(C)(C)CC2=O	4336167	VQQVIGCYJJQJJD-UHFFFAOYSA-N	303.358	2.420	30	30	DEEC	
COc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1OC	172745	LRYYHKANLOFNQQ-UHFFFAOYSA-N	318.354	2.376	30	30	DEEC	
C=CCNC(=O)CSc1ncc2c(n1)CC(C)(C)CC2=O	36048365	QWKUYGRSCHQVTP-UHFFFAOYSA-N	305.403	2.026	30	30	DEEC	
COc1cc(OC)c2c(c1)C(=O)C1=C(CO[C@](C)(OC)C1)C2=O	15273575	WMYRMMYCWCWHRH-KRWDZBQOSA-N	318.325	2.162	30	30	DEEC	biogenic
COCCCN1CN=C(SCc2cccc(C#N)c2)NC1	3126522	BRSLWPRDVNUOIY-UHFFFAOYSA-N	304.419	2.004	30	30	DEEC	
CCCCCCCCCC(=O)[C@@H](C(=O)O)[C@@H](O)C[N+](C)(C)C	100101250	QDFUGZFFTZZWFP-JKSUJKDBSA-O	316.462	2.464	30	30	DEEC	
CON=CC(=CN(C)C)S(=O)(=O)c1ccc(Cl)cc1	2265278817	UPYNMKHOVYVFIP-UHFFFAOYSA-N	302.783	2.149	30	30	DEEC	
C[C@]12CC[C@@H]3[C@@H]([C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC2=O	2265351335	DMBNXBPQAUSLJS-VGJLFXCUSA-N	320.429	2.061	30	30	DEEC	
CC(C)(C)OC(=O)N1CCc2cc(C#N)ccc2[C@@H]1C(=O)O	584880004	SPRYNACNFPAEMP-CYBMUJFWSA-N	302.330	2.477	30	30	DEEC	
Cc1ccc(C)n1-c1ccc(C(=O)ON2C(=O)CCC2=O)cc1	84050	XZFYSTPLSPZNKJ-UHFFFAOYSA-N	312.325	2.315	30	30	DEEC	
COC1=CC(O)=C(OC)[C@@H](O)[C@H]1C(=O)/C=C/c1ccccc1	87492969	VADQFSASSSGAFZ-FHQWLQQXSA-N	302.326	2.206	30	30	DEEC	
N#CCCN(C[C@@H]1CCCO1)C(=S)N[C@H]1C[C@H]2C=C[C@H]1C2	100242509	QDRYAODTKJDCNU-AJNGGQMLSA-N	305.447	2.220	30	30	DEEC	
COc1cc(OC)c2c(c1)C(=O)C1=C(CO[C@@](C)(OC)C1)C2=O	15273572	WMYRMMYCWCWHRH-QGZVFWFLSA-N	318.325	2.162	30	30	DEEC	biogenic
CC(=O)O/N=C(\N)c1nccnc1Sc1ccc(Cl)cc1	8552918	QAERVAAZDWOKJL-UHFFFAOYSA-N	322.777	2.465	30	30	DEEC	
CC1(C)OB(c2ccc(-c3nc(=N)s[nH]3)c(F)c2)OC1(C)C	2265356053	AUFRTNASDITQJD-UHFFFAOYSA-N	321.186	2.056	30	30	DEEC	
Cc1ccc(NC(=S)[C@@H](C#N)C(=O)N2CCOCC2)c(C)c1	143790	OZFXKKWBNRWDLH-CYBMUJFWSA-N	317.414	2.041	30	30	DEEC	
N#CCCN(C[C@H]1CCCO1)C(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2	100242503	QDRYAODTKJDCNU-BYNSBNAKSA-N	305.447	2.220	30	30	DEEC	
COC1=CC(O)=C(OC)[C@H](O)[C@H]1C(=O)/C=C/c1ccccc1	87492968	VADQFSASSSGAFZ-OFTJQPPSSA-N	302.326	2.206	30	30	DEEC	
S=C(N/N=C/c1cccnc1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21	252427886	JJXPUKQXKASOFA-MMIJRMSXSA-N	312.442	2.480	30	30	DEEC	
CN1C(=O)C(=NNC(=S)Nc2ccccc2)c2ccccc21	252618678	LJROMFVCMPFPBP-UHFFFAOYSA-N	310.382	2.354	30	30	DEEC	
N#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)cc1	151688	QUSXSOSAJUWEGZ-UHFFFAOYSA-N	300.339	2.294	30	30	DEEC	
COC(=O)C1=CC=C(C)C(=O)[C@@]1(C)c1ccccc1OC(C)=O	32249628	PHOMRWLFISONIP-SFHVURJKSA-N	314.337	2.498	30	30	DEEC	
COc1cc(OC)nc(Oc2cc(C=NO)ccc2OC)n1	254466390	DFIQHTUXBJRBBU-UHFFFAOYSA-N	305.290	2.103	30	30	DEEC	
CCCCCCCCCC(=O)[C@@H](C(=O)O)[C@H](O)C[N+](C)(C)C	100101246	QDFUGZFFTZZWFP-HZPDHXFCSA-O	316.462	2.464	30	30	DEEC	
COC(=O)c1ccc2c(c1)CC[C@](CCC#N)(C(=O)OC)C2	585164135	NNJZOEWIVKZAHU-KRWDZBQOSA-N	301.342	2.425	30	30	DEEC	
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@H]3CC[C@H]2[C@@H](O)C3)cc1	248041701	VCJFSTFQGVERGM-XOUADPBQSA-N	310.415	2.497	30	30	DEEC	
CCCCCCCCCCCC(=O)OCC(CO)(CO)CO	111393876	ZJLATTXAOOPYRU-UHFFFAOYSA-N	318.454	2.414	30	30	DEEC	
Cc1ccc(S(=O)(=O)O[C@H]2C[C@H]3C[C@H]2[C@@H]([N+](=O)[O-])C3)cc1	248000864	DBUTUPHCSIRUQR-PYJNHQTQSA-N	311.359	2.144	30	30	DEEC	
CCCCCCCC(=O)OC(COC(C)=O)COC(C)=O	100295163	QSCYGMBVVDDPGY-UHFFFAOYSA-N	302.367	2.385	30	30	DEEC	
Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(Cl)cc1C#N	142004	WSJRPJJZRMIGOE-VOTSOKGWSA-N	315.764	2.359	30	30	DEEC	
N#CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	20224094	INZMMYZRHWIWMN-UHFFFAOYSA-N	314.267	2.259	30	30	DEEC	
N[C@H]1CCC=C(COC(=O)CN2C=CC=Cc3ccccc32)C1=O	299803261	DPFRGCUMOASAIE-INIZCTEOSA-N	324.380	2.193	30	30	DEEC	
C[C@]12CC[C@@H]3[C@H]([C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC2=O	2265351336	DMBNXBPQAUSLJS-XNBMWSJNSA-N	320.429	2.061	30	30	DEEC	
N#Cc1ccc([C@@H]([C@H](O)Cc2ccc(F)cc2)n2cncn2)cc1	3604395	SLJZVZKQYSKYNV-MSOLQXFVSA-N	322.343	2.482	30	30	DEEC	in-man
CN1C(=O)[C@@]2(C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)c2ccccc21	2265385819	YCTMOJXTEUXCFN-VOJFVSQTSA-N	321.336	2.055	30	30	DEEC	
COc1cccc(NC(=S)[C@@H](C#N)C(=O)N2CCCC2)c1	143815	QGIASADJBFPJNZ-CYBMUJFWSA-N	303.387	2.197	30	30	DEEC	
ON=C(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1	725325512	HPVJEWWZJJTXLH-UHFFFAOYSA-N	309.675	2.222	30	30	DEEC	
COc1ccc(S(=O)(=O)Oc2ccc(C#N)cc2)cc1OC	2158402	LDCZVSMOPFPUQK-UHFFFAOYSA-N	319.338	2.343	30	30	DEEC	
CN1c2ccsc2C(=O)/C(=C\Nc2ccccn2)S1(=O)=O	4695253	PCYCQYCROFJQEQ-CSKARUKUSA-N	321.383	2.059	30	30	DEEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc(OC)cc1	4336908	RAGRMJMTNYFOEM-CXUHLZMHSA-N	302.334	2.349	30	30	DEEC	
N#Cc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)nc1	20230268	MCWOJRBAHATSFY-UHFFFAOYSA-N	307.357	2.307	30	30	DEEC	
CS(=O)(=O)OC1CCN(c2ccc(C(F)(F)F)cn2)CC1	35973434	VWKWUVNIXWBEAA-UHFFFAOYSA-N	324.324	2.045	30	30	DEEC	
COC(=O)C=CC(C(C)=O)=C(C)NCc1ccc(OC)cc1	2265270001	OVAOAHORPJZRRB-UHFFFAOYSA-N	303.358	2.377	30	30	DEEC	
COc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)CC2=NO	254869585	NPXXPZOFKWAMQL-MRVPVSSYSA-N	318.251	2.005	30	30	DEEC	
COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C#N)cc2)c1	172746	LEJMKTRPTHAZNU-UHFFFAOYSA-N	318.354	2.376	30	30	DEEC	
Cc1ccc(S(=O)(=O)N(CCC#N)C[C@@H]2CCCO2)cc1	4323808	KRTMUMHKRATTAK-AWEZNQCLSA-N	308.403	2.078	30	30	DEEC	
C=CCN1C(=O)/C(=C/C=C2\N(C)N=NN2CC)SC1=S	31332893	VPLHQQNVZUTKLL-PCCLLEMOSA-N	309.420	2.308	30	30	DEEC	
Cc1ccc(S(=O)(=O)O[C@H]2C[C@H]3C[C@H]2[C@H]([N+](=O)[O-])C3)cc1	248000861	DBUTUPHCSIRUQR-DEQVHRJGSA-N	311.359	2.144	30	30	DEEC	
CCOC(=O)NC(=O)C(=CNc1ccc(Cl)cc1)C(C)=O	2265270029	ZKMJTBVAWCENML-UHFFFAOYSA-N	310.737	2.498	30	30	DEEC	
C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	604973075	RONQVEAZNZIVHW-KLEXHFHZSA-N	314.425	2.463	30	30	DEEC	
CCCCCCCCCC(=O)[C@H](C(=O)O)[C@H](O)C[N+](C)(C)C	100101245	QDFUGZFFTZZWFP-CVEARBPZSA-O	316.462	2.464	30	30	DEEC	
N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc2nonc2c1	4361995	UGWZCRYSUHLGEU-UHFFFAOYSA-N	316.704	2.354	30	30	DEEC	
CCOc1ccc2nc(NCCNC(=O)CC)c(C#N)cc2c1	19499287	SBIFELRMHSAINV-UHFFFAOYSA-N	312.373	2.443	30	30	DEEC	
CN(C)C=Nc1c(C#N)c2n(c1C(=O)OC(C)(C)C)CCC2	1080680508	CLEKRMNBSGDMEI-UHFFFAOYSA-N	302.378	2.483	30	30	DEEC	
Cc1cc(C)n(NC(=S)NC2CCCCCC2)c(=O)c1C#N	79057	OOMPHVOEIWTQSL-UHFFFAOYSA-N	318.446	2.478	30	30	DEEC	
N=C(N)NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1	242574962	NMGWKCHTMNJLNC-UHFFFAOYSA-N	304.357	2.356	30	30	DEEC	
O=C(ON=C1CCS(=O)(=O)c2sccc21)c1ccccc1	254555472	SFPXTFGHYXTMNY-UHFFFAOYSA-N	321.379	2.487	30	30	DEEC	
[CH2]CCCC[C@](O)(C#CC)C(=O)O[C@H]1C2CCN(CC2)[C@@H]1C	263589174	FXCONCDPTCWGTE-QGPMSJSTSA-N	306.426	2.161	30	30	DEEC	
O=C(Nc1cncc(C#Cc2ccccc2)c1)N1CCOCC1	170508	YEMQENHBJPTXQC-UHFFFAOYSA-N	307.353	2.346	30	30	DEEC	
[CH2]CCCC[C@](O)(C#CC)C(=O)O[C@H]1C2CCN(CC2)[C@H]1C	100075362	FXCONCDPTCWGTE-YXJHDRRASA-N	306.426	2.161	30	30	DEEC	
CC(C)(C)C(=O)ON=C1CCS(=O)(=O)c2sccc21	254826981	QUAFNZAMXOKKLG-UHFFFAOYSA-N	301.389	2.219	30	30	DEEC	
C#Cc1cccc(NS(=O)(=O)c2cc(OC)ccc2OC)c1	140222	GNEHSAAZNHNEAV-UHFFFAOYSA-N	317.366	2.486	30	30	DEEC	
Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]	75465	JLRPBEAXLCQKGS-UHFFFAOYSA-N	317.326	2.311	30	30	DEEC	
CC1(C)OB(c2ccc(-c3c[nH]c(=N)o3)c(F)c2)OC1(C)C	2265356100	XJAZCXTYLKZJLF-UHFFFAOYSA-N	304.130	2.192	30	30	DEEC	
CCCNC(=O)O/N=C(\N)c1cc(Cl)c(N)c(Cl)c1	4390154	WPSRKWXPLZDHQH-UHFFFAOYSA-N	305.165	2.332	30	30	DEEC	
COc1cc(/C=N/NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)ccc1O	105391448	GOOGNNJDJPBQBT-REDVYWQISA-N	319.430	2.387	30	30	DEEC	
CCOC(=O)COc1c(C=NOC)cc(Cl)cc1OC	254295522	PKOFAPJSCDQBQR-UHFFFAOYSA-N	301.726	2.271	30	30	DEEC	
Cn1ncc2c(O/N=C(\N)c3ccc(C(C)(C)C)cc3)ncnc21	15923386	HZHKVMFXFWRDBO-UHFFFAOYSA-N	324.388	2.360	30	30	DEEC	
COc1cccc(OC)c1/C=N/Nc1ccc([N+](=O)[O-])cn1	4364133	BFSCEGUDSNAMDW-CXUHLZMHSA-N	302.290	2.453	30	30	DEEC	
CC1(C)OB(c2cnc(N3CCCCCC3)nc2)OC1(C)C	200996959	UUBFPTDIJZLCFT-UHFFFAOYSA-N	303.215	2.156	30	30	DEEC	
C=CC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1	4377402	QWTNNZCOXBUMHC-LLVKDONJSA-N	323.805	2.442	30	30	DEEC	
N/C(CN1CCSCC1)=N\OCc1c(F)cccc1Cl	4323196	GFQMRGSWTAMLNL-UHFFFAOYSA-N	317.817	2.317	30	30	DEEC	
N#Cc1ccc([C@H]([C@@H](O)Cc2ccc(F)cc2)n2cncn2)cc1	6079	SLJZVZKQYSKYNV-ZWKOTPCHSA-N	322.343	2.482	30	30	DEEC	in-man
C=CCSc1nc(C(OC)OC)c(C(=O)OC)cc1C#N	2144438	HKHJUIMFZXKWHL-UHFFFAOYSA-N	308.359	2.309	30	30	DEEC	
COCCCNc1ccc([N+](=O)[O-])c(NCCCOC)c1C#N	4306495	YUPQDRCFIMCTSV-UHFFFAOYSA-N	322.365	2.363	30	30	DEEC	
Nc1nc(N)nc(-c2ccccc2N/N=C/c2ccccc2)n1	38825194	WKOQNGZYAQZPLB-VXLYETTFSA-N	305.345	2.149	30	30	DEEC	
CN1C(=O)[C@]2(C3=C(CCCC3=O)OC(=N)[C@H]2C#N)c2ccccc21	2265385817	YCTMOJXTEUXCFN-ADLMAVQZSA-N	321.336	2.055	30	30	DEEC	
CN(C)C=NC(=O)CNc1ncc(C(F)(F)F)cc1Cl	2265276408	MPNVHHPJFSJVNK-UHFFFAOYSA-N	308.691	2.282	30	30	DEEC	
N/C(=N\O)c1ccc(CNC(=O)c2ccc(Cl)cc2)cc1	4322438	ASEVLDSPXHBHND-UHFFFAOYSA-N	303.749	2.365	30	30	DEEC	
CN1C(=O)[C@@]2(C3=C(CCCC3=O)OC(=N)[C@H]2C#N)c2ccccc21	2265385820	YCTMOJXTEUXCFN-ZMZPIMSZSA-N	321.336	2.055	30	30	DEEC	
CSc1ccc(C=C2SC(=NCC(=O)O)NC2=O)cc1	2265272067	RITJTXWJDLMHGP-UHFFFAOYSA-N	308.384	2.053	30	30	DEEC	
CN(C)/C=N/c1nnc(Sc2ncccc2[N+](=O)[O-])s1	2148959	ZZTDTJCPBKLVJZ-WUXMJOGZSA-N	310.364	2.214	30	30	DEEC	
N/C(=N\OC(=O)c1cccc(Cl)c1)c1ccc2nonc2c1	4361997	LXHBVUFDBMTCEZ-UHFFFAOYSA-N	316.704	2.354	30	30	DEEC	
CC1(C)OB(c2cnn(Cc3ccc(C#N)cc3)c2)OC1(C)C	204751242	RAVBHROQPGAMOP-UHFFFAOYSA-N	309.178	2.102	30	30	DEEC	
N=c1[nH]c(C(F)(F)F)cc(=O)n1N=CC=Cc1ccccc1	2265272012	DXBRQYXSVYNAEB-UHFFFAOYSA-N	308.263	2.222	30	30	DEEC	
N#C/N=C1/C=C(Br)/C(=N/C#N)C=C1Br	34085872	FNYKSKUCLJKHGC-MFUUIURDSA-N	313.940	2.402	30	30	DEEC	
N/C(=N\OC(=O)c1ccccc1Cl)c1ccc2nonc2c1	4361996	ZJGFSNBKSVEAHV-UHFFFAOYSA-N	316.704	2.354	30	30	DEEC	
CCCCCCCCCCCC(=O)N[C@@H](CN)C(=O)NCC	498045248	JMDGWOFFSTWYHC-HNNXBMFYSA-N	313.486	2.487	30	30	DEEC	
C=C[C@@]12CN(C)[C@@H]3[C@H]4CO[C@@H](C[C@@H]41)[C@]1(C(=O)Nc4ccccc41)[C@H]32	263584232	NFYYATWFXNPTRM-MWQJZHMFSA-N	322.408	2.028	30	30	DEEC	
C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@H]4[C@H]3CC[C@@]21C	604973074	RONQVEAZNZIVHW-FFBJDJJLSA-N	314.425	2.463	30	30	DEEC	
C[C@@]12CC[C@H]3[C@@H]([C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC2=O	2265351333	DMBNXBPQAUSLJS-IZJQHVLXSA-N	320.429	2.061	30	30	DEEC	
Cn1nc(C(C)(C)C)cc1C(=O)O/N=C(\N)c1ccccc1	8536251	VYKKUVWQESWEDJ-UHFFFAOYSA-N	300.362	2.195	30	30	DEEC	
C[C@]12CC[C@@H]3[C@@H]([C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC2=O	2265351334	DMBNXBPQAUSLJS-MSTPXRTISA-N	320.429	2.061	30	30	DEEC	
CSc1ncc(C#N)c2nc(-c3ccc(N(C)C)cc3)nn12	90568	RPRBGKNJNGYXPP-UHFFFAOYSA-N	310.386	2.451	30	30	DEEC	
CCOC(=O)C(=NNc1ccc(F)cc1F)C(=O)C(F)(F)F	254712371	GTMUFKKJGIGKHO-UHFFFAOYSA-N	324.205	2.427	30	30	DEEC	
COc1cc2c(cc1OC)[C@@H](NC(=O)C(F)(F)F)CC2=NO	254869586	NPXXPZOFKWAMQL-QMMMGPOBSA-N	318.251	2.005	30	30	DEEC	
O=[N+]([O-])c1ccc(/C=N/NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)cc1	100242585	NGSNIKMIAFFSKP-NAPCGJSPSA-N	316.386	2.357	30	30	DEEC	
C=C(Br)COc1c(OC)cc(CCN)cc1OC	37721953	INFFPXHAHAMPFA-UHFFFAOYSA-N	316.195	2.492	30	30	DEEC	
N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCCCC1	160076	GHIUEPGUOCBUDV-UHFFFAOYSA-N	309.373	2.168	30	30	DEEC	
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@H]3CC[C@H]2[C@H](O)C3)cc1	136710237	VCJFSTFQGVERGM-RRCSTGOVSA-N	310.415	2.497	30	30	DEEC	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C/C=C(\COC(C)=O)CCC1=O	238747585	NRPDUNZEGLWEON-AIXOBWKDSA-N	304.342	2.273	30	30	DEEC	
S=C(N/N=C/c1cccnc1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21	252427887	JJXPUKQXKASOFA-OLXCOLCZSA-N	312.442	2.480	30	30	DEEC	
N#C[C@H](C(=O)N1CCOCC1)C(=S)Nc1ccccc1Cl	143805	UDFMSZYEYWBJIM-JTQLQIEISA-N	323.805	2.078	30	30	DEEC