smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1C=C[C@@]2(OS(=O)(=O)O)C(=O)CC=C12	642880736	PQGFOAYEKGEILA-QMMMGPOBSA-N	230.197	-0.417	30	30	BBEC	
COC(=O)c1cnc([S@@](=O)CC#N)n1C	150048	LIKLQDDFSWXHJX-OAHLLOKOSA-N	227.245	-0.162	30	30	BBEC	
CCO[C@H]1[C@@H](N)CCCN1/C(N)=N/[N+](=O)[O-]	96331674	LRLIIQOSDLOLMH-BQBZGAKWSA-N	231.256	-0.722	30	30	BBEC	
O=[N+]([O-])c1cccc(B2OCCNCCO2)c1	195775942	VTNRZWVOTFWCRX-UHFFFAOYSA-N	236.036	-0.074	30	30	BBEC	
N#CC(CN1CCOCC1)CN1CCOCC1	20414222	LBGQOTCZLKQPHJ-UHFFFAOYSA-N	239.319	-0.209	30	30	BBEC	
Cn1cnnc1[B-]12OCC(C)(CO1)CO2	206095066	FKTAQENXHCWFIG-UHFFFAOYSA-N	210.022	-0.956	30	30	BBEC	
C[N+](C)(C)C[C@H](CC(=O)O)OS(C)(=O)=O	22054168	LYVAHVJXBSPAKI-ZETCQYMHSA-O	240.301	-0.488	30	30	BBEC	in-vitro
C=C(CC(=O)OC[C@H](C)O)C(=O)OC[C@@H](C)O	6020843	QOLRMRIVONNWSS-DTWKUNHWSA-N	246.259	-0.219	30	30	BBEC	
CN(CC(=O)C1=C(N=O)C(=O)C(=O)C=C1)N=O	95842344	USPVUPCOWYPYMH-UHFFFAOYSA-N	237.171	-0.103	30	30	BBEC	
CS(=O)(=O)CCOS(C)(=O)=O	96675168	ABXBBEBCOITZEX-UHFFFAOYSA-N	202.253	-0.993	30	30	BBEC	
C[C@@]1(O)CC(NN2CCOCC2)=C(O)C1=O	31372804	LIHDYIAAKPQZSN-SNVBAGLBSA-N	228.248	-0.683	30	30	BBEC	
CCOC(=O)/C(N)=N/OC(=O)COC	95883423	LROQYPCOAXNRFZ-UHFFFAOYSA-N	204.182	-0.989	30	30	BBEC	in-vitro
CC(C)[C@@H]1OCN2C(=O)[C@H](C)[C@H](O)[C@@]12C=O	22049262	UTCWMATZCOOTEA-HJGDQZAQSA-N	227.260	-0.224	30	30	BBEC	in-vitro
C=CCN(CCO)CCN(CC=C)CCO	204997228	SISPIAPFDSKCCA-UHFFFAOYSA-N	228.336	-0.053	30	30	BBEC	
O=C(O)CC(=O)ON1C(=O)CCC1=O	202697435	SKCBDTKJZDYLQS-UHFFFAOYSA-N	201.134	-0.932	30	30	BBEC	
CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)[C@@H]1O[C@@H]1[C@H]2O	2265351936	OEUNHAPITWJWBE-CBUHOJLWSA-N	202.206	-0.991	30	30	BBEC	
N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O	5419873	ZSRSLWKGWFFVCM-WDSKDSINSA-N	218.278	-0.681	30	30	BBEC	endogenous,in-man
CCC#CC[N+]12CN3CN(CN(C3)C1)C2	2265385460	CWVVEZBOIIXZRY-UHFFFAOYSA-N	207.301	-0.092	30	30	BBEC	
CC12CO[B-](c3ccnc(C#N)n3)(OC1)OC2	206076724	WAOYPQDMNDQFBH-UHFFFAOYSA-N	232.028	-0.423	30	30	BBEC	
COC(=O)[C@@H]1/C(=N/O)CS[C@H]1C(=O)OC	4299866	OCVAMBWSBPIZMP-SUAGTRCYSA-N	233.245	-0.106	30	30	BBEC	
C=CCOC[C@H](O)COS(=O)(=O)O	5157834	DTYHTBPXVLDWRG-LURJTMIESA-N	212.223	-0.631	30	30	BBEC	
O=C1CS/C(=N/N=C/c2ccn[nH]2)N1	2150891	SVIHAMROVMSSJQ-YCRREMRBSA-N	209.234	-0.037	30	30	BBEC	
C[C@]1(O)CC(NN2CCOCC2)=C(O)C1=O	31372808	LIHDYIAAKPQZSN-JTQLQIEISA-N	228.248	-0.683	30	30	BBEC	
CC1(C)O[C@H]2[C@@H](O1)C(=O)C=C[C@@]2(O)CO	2265351950	OMQOADSVTXDQDT-OYNCUSHFSA-N	214.217	-0.631	30	30	BBEC	
CC(=O)NC[C@@H](O)C1=CC(=O)C(=O)C=C1	39096906	QCWHABHLJAGBIG-SNVBAGLBSA-N	209.201	-0.882	30	30	BBEC	
N#CC(C#N)(CN)[C@H]1CC[C@@H]1C(C#N)(C#N)CN	95818003	ISKHJQHKQOYVCG-UWVGGRQHSA-N	242.286	-0.003	30	30	BBEC	
COC(=O)C[C@@H](C(=O)C=CN(C)C)C(=O)OC	2265269917	KIYKAUVQHKCWOV-QMMMGPOBSA-N	243.259	-0.017	30	30	BBEC	
COC[C@H](/C(C)=C/C(=N\O)C(N)=O)[N+](=O)[O-]	33940530	HCUOEKSZWPGJIM-FPFDZKLTSA-N	231.208	-0.460	30	30	BBEC	
NC(N)=Nc1ccc(S(N)(=O)=O)cc1	34320100	SMWJLEUTGXZNBZ-UHFFFAOYSA-N	214.250	-0.761	30	30	BBEC	
C[C@@H]1CN(C(=O)C/C(N)=N/O)CCO1	36929683	UXJYVQBQXMPOGX-ZCFIWIBFSA-N	201.226	-0.630	30	30	BBEC	in-vitro
COC(=O)C(=NO)C(=O)CCC(=O)O	263604347	OOONWUMOPNHILN-UHFFFAOYSA-N	203.150	-0.577	30	30	BBEC	
C[C@H]1CN(C(=O)C/C(N)=N/O)CCO1	36929684	UXJYVQBQXMPOGX-LURJTMIESA-N	201.226	-0.630	30	30	BBEC	in-vitro
CO/N=C(\C(=O)NCC=O)c1csc(N)n1	65748764	NZKHCGFKLHLKCP-SDQBBNPISA-N	242.260	-0.609	30	30	BBEC	in-vitro
COC(=O)c1cnc([S@](=O)CC#N)n1C	8648863	LIKLQDDFSWXHJX-HNNXBMFYSA-N	227.245	-0.162	30	30	BBEC	
CC1=CC(=O)/C(=C\N[C@@H](C)C(=O)O)C(=O)O1	39100393	DJYNVYJOAWUMAQ-PDKRUMACSA-N	225.200	-0.037	30	30	BBEC	
COC(=O)[C@H](N)CC1=CC(=O)C(=O)C=C1	39096832	IWHRIGRBCULONI-SSDOTTSWSA-N	209.201	-0.489	30	30	BBEC	
Nc1nc(=O)c2c(ncn2CCCC=O)[nH]1	5117720	FRBHAZWTNAYCJI-UHFFFAOYSA-N	221.220	-0.319	30	30	BBEC	
O=C(CNC(=O)c1ccc2c(c1)OCO2)NO	5299133	MJYIOPGHZOOYLU-UHFFFAOYSA-N	238.199	-0.350	30	30	BBEC	
CNC(=O)C(/C=C/[C@@H](C)[N+](=O)[O-])=N/O	299754637	CWGYZWDPEJIZAU-AHSUEVILSA-N	201.182	-0.216	30	30	BBEC	
CC1=NNC(=O)[C@H](N/N=C/c2cccnc2)[C@@H]1O	2265351720	JCIQZOIAPDNWIS-IXZJQBKPSA-N	247.258	-0.760	30	30	BBEC	
CC(=O)On1c(=N)n[n+]([O-])c2ccccc21	140427809	LAYRNPDGAGLPDK-UHFFFAOYSA-N	220.188	-0.876	30	30	BBEC	
C[N+]12CC(=O)O[B-]1(c1ccc(O)cc1)OC(=O)C2	2265385801	WUVDNEDXFYTLIX-UHFFFAOYSA-N	249.031	-0.902	30	30	BBEC	
N/C(CNS(=O)(=O)c1ccc(F)cc1)=N\O	40377097	VJPBRXUCSHGMLN-UHFFFAOYSA-N	247.251	-0.150	30	30	BBEC	in-vitro
CC1=NNC(=O)[C@@H](N/N=C/c2cccnc2)[C@H]1O	2265351722	JCIQZOIAPDNWIS-ZVDULQEDSA-N	247.258	-0.760	30	30	BBEC	
CCOC(=O)/C(=N/O)C1=NN=C(N)SC1	1042472	IFEWMHLEYQEPHK-VZUCSPMQSA-N	230.249	-0.203	30	30	BBEC	
CC(=O)NC1(/C(N)=N\O)CCN(C)CC1	41662913	FACHJLNJAIQDKR-UHFFFAOYSA-N	214.269	-0.667	30	30	BBEC	in-vitro
C=C(CC(=O)OC[C@H](C)O)C(=O)OC[C@H](C)O	6020844	QOLRMRIVONNWSS-IUCAKERBSA-N	246.259	-0.219	30	30	BBEC	
COC(=O)[C@@H]1SC/C(=N\O)[C@@H]1C(=O)OC	4299865	OCVAMBWSBPIZMP-LBJJVIKCSA-N	233.245	-0.106	30	30	BBEC	
COCc1nc2c3n1CCN=C3C=C(N)C2=O	28710316	FHHGXPUBRFZSLV-UHFFFAOYSA-N	232.243	-0.129	30	30	BBEC	
NCCOCCOCCOCCS	1857523855	UKWCLHRGJBPEJY-UHFFFAOYSA-N	209.311	-0.075	30	30	BBEC	
C=C(C)C(=O)OCCOS(=O)(=O)O	4977214	ATZXURVLNCRXQJ-UHFFFAOYSA-N	210.207	-0.075	30	30	BBEC	
CC(C)(CO)COB(O)c1cnccc1C#N	203614400	HWDWZWPYASZVPE-UHFFFAOYSA-N	234.064	-0.324	30	30	BBEC	
COC(=O)[C@H]1SC/C(=N\O)[C@@H]1C(=O)OC	4299867	OCVAMBWSBPIZMP-WXSJIXORSA-N	233.245	-0.106	30	30	BBEC	
COC(=O)[C@@H](N)CC1=CC(=O)C(=O)C=C1	96341731	IWHRIGRBCULONI-ZETCQYMHSA-N	209.201	-0.489	30	30	BBEC	
CNC(=O)C(/C=C/[C@H](C)[N+](=O)[O-])=N/O	140757213	CWGYZWDPEJIZAU-GFZYPNITSA-N	201.182	-0.216	30	30	BBEC	
COC(=O)c1nc(C#N)c(N2CCNCC2)o1	261192846	KXEGLHLNZOFCKU-UHFFFAOYSA-N	236.231	-0.258	30	30	BBEC	
CCOC(=O)C(CN1CCOCC1)=NOC	380884501	HHWQKQIEQUQCRM-UHFFFAOYSA-N	230.264	-0.116	30	30	BBEC	
C=CCCCOC(=O)CNC(=O)C(=O)OC	95347693	BJRREYNGXNOFPY-UHFFFAOYSA-N	229.232	-0.215	30	30	BBEC	in-vitro
N#CC(C#N)(CN)[C@H]1CC[C@H]1C(C#N)(C#N)CN	32130347	ISKHJQHKQOYVCG-AOOOYVTPSA-N	242.286	-0.003	30	30	BBEC	
C=CCNC(=S)NC(=N)N1CCOCC1	100400693	YLRLWTMVMSGQOJ-UHFFFAOYSA-N	228.321	-0.097	30	30	BBEC	
CCOC(=O)CC(=O)ON1C(=O)CCC1=O	103641616	XXARCHBTNULQNM-UHFFFAOYSA-N	229.188	-0.453	30	30	BBEC	
C#CCOCCOCCOCCOCC=O	223867194	KFQGUKLANHWVTL-UHFFFAOYSA-N	230.260	-0.115	30	30	BBEC	
CO[C@H]([C@H](C=O)OC)[C@H](OC)[C@@H](CO)OC	116140606	ZHDUHOGDACXESL-SGIHWFKDSA-N	236.264	-0.762	30	30	BBEC	
CO/N=C(/C(N)=O)c1csc(N)n1	95934804	VIKZIPIQNIJTFL-ONNFQVAWSA-N	200.223	-0.439	30	30	BBEC	
C[C@H](O)COCC#CCOC[C@@H](C)O	6020861	JBTLOLAWFPERSC-AOOOYVTPSA-N	202.250	-0.215	30	30	BBEC	
C[N+](C)(C)CC(=O)ON1C(=O)CCC1=O	72400674	LBUWOUXIAQTQQM-UHFFFAOYSA-N	215.229	-0.700	30	30	BBEC	in-vitro
NOCCOCCOCCOCCS	575432206	PPTKPSRJLDTYOY-UHFFFAOYSA-N	225.310	-0.144	30	30	BBEC	
Nc1nc(/C(=N/OCC(=O)O)C(=O)O)cs1	34245654	BTBQXVJMMALOJT-YHYXMXQVSA-N	245.216	-0.385	30	30	BBEC	
CCCC(/C=N/NC(=N)N)=N\NC(=N)N	16952684	COBSXIJUCJBRNZ-QGVJZHQLSA-N	212.261	-0.906	30	30	BBEC	
CC(=O)/C=C(\C)N[C@@H](CC(=O)O)C(=O)O	111891390	XCDOOMMEIPTRTR-MZTFZBDOSA-N	215.205	-0.003	30	30	BBEC	
Cn1ccc(/C=N/N=C2/NC(=O)CS2)n1	1043097	IQJNUKOIIFRVPM-RUDMXATFSA-N	223.261	-0.027	30	30	BBEC	
C=CCOC(=O)N[C@@H](CO)C(=O)OC	2567635	XPTLNJORYQFACC-LURJTMIESA-N	203.194	-0.568	30	30	BBEC	in-vitro
O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@]1(C(=O)O)[N+](=O)[O-]	263584339	QJZYHAIUNVAGQP-JXBXBTJBSA-N	227.172	-0.007	30	30	BBEC	
C=C(C)C(=O)OCCc1nc(N)nc(N)n1	2525187	HHOJVZAEHZGDRB-UHFFFAOYSA-N	223.236	-0.302	30	30	BBEC	
OCCOCC#CCOCCOCCO	33607804	TWNJCZLTHAGRRE-UHFFFAOYSA-N	218.249	-0.976	30	30	BBEC	
N#Cc1nccnc1S(=O)(=O)CCO	168044	KUGAJDWFSHBJDW-UHFFFAOYSA-N	213.218	-0.886	30	30	BBEC	
CCN(CCO)C1=C(O)C(=O)[C@](C)(O)C1	39097704	MXCHZMBHKDYRKV-SNVBAGLBSA-N	215.249	-0.206	30	30	BBEC	
CC(=NNc1nnc(O)nc1O)C(=O)O	383923600	NWWNLIINBMVULI-UHFFFAOYSA-N	213.153	-0.845	30	30	BBEC	
COC(=O)C[C@H](C(=O)C=CN(C)C)C(=O)OC	2265269916	KIYKAUVQHKCWOV-MRVPVSSYSA-N	243.259	-0.017	30	30	BBEC	
Cn1nncc1[B-]12OCC(C)(CO1)CO2	206076982	UBTLGYINKGJHHQ-UHFFFAOYSA-N	210.022	-0.956	30	30	BBEC	
NS(=O)(=O)c1ccc(NC(=O)C=NO)cc1	254381298	LCRHHKLOWBYJRD-UHFFFAOYSA-N	243.244	-0.268	30	30	BBEC	
C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1(C)CC1	113547938	DJGFKGVBIMNQPA-GMSGAONNSA-N	244.316	-0.112	30	30	BBEC	
CCN1C(=O)CSC1=Nn1cnnc1	1398913	QZMYEHWXWVMHMA-UHFFFAOYSA-N	211.250	-0.008	30	30	BBEC	
CN1CCC(C#N)(N2C(=O)C=CC2=O)CC1	40367180	KYPYIAHVWBNCHO-UHFFFAOYSA-N	219.244	-0.101	30	30	BBEC	in-vitro
C=C(CC(=O)OC[C@@H](C)O)C(=O)OC[C@H](C)O	6036659	QOLRMRIVONNWSS-BDAKNGLRSA-N	246.259	-0.219	30	30	BBEC	
CC1=NNC(=O)[C@@H](N/N=C/c2cccnc2)[C@@H]1O	2265351719	JCIQZOIAPDNWIS-AUDFLCMFSA-N	247.258	-0.760	30	30	BBEC	
CO/N=C(\C(=O)O)c1nc(C)nc(N)n1	39109153	OUSVTDXIYLPESB-QCDXTXTGSA-N	211.181	-0.803	30	30	BBEC	
COC(=O)/C=C1/C(=O)C=C(N(C)C)N1C	136318264	WCOTXPBKQZCTCI-ALCCZGGFSA-N	210.233	-0.039	30	30	BBEC	
C[C@@H](O)COCC#CCOC[C@@H](C)O	6036676	JBTLOLAWFPERSC-NXEZZACHSA-N	202.250	-0.215	30	30	BBEC	
COC[C@@H](/C(C)=C/C(=N\O)C(N)=O)[N+](=O)[O-]	27216396	HCUOEKSZWPGJIM-XXKLFVRWSA-N	231.208	-0.460	30	30	BBEC	
C=CCOC[C@@H](O)COS(=O)(=O)O	5157848	DTYHTBPXVLDWRG-ZCFIWIBFSA-N	212.223	-0.631	30	30	BBEC	
OC[C@H](O)[C@@H]1COB(c2ccccc2)O1	195801857	NMRVMDKWWRGDDX-UWVGGRQHSA-N	208.022	-0.850	30	30	BBEC	
CS(=O)(=O)c1cnn(C[C@H]2CO2)c1	725253010	ZVXDETOCEAVRIQ-LURJTMIESA-N	202.235	-0.315	30	30	BBEC	
O=C1C=C(NCCO)C(=O)c2cnccc21	13783252	JPUNXFPVVKDHNP-UHFFFAOYSA-N	218.212	-0.074	30	30	BBEC	
CN(C)/C=N/c1nc2ncc(C=O)nc2c(=O)[nH]1	100497460	PHNWVXRZWPQCEH-LFYBBSHMSA-N	246.230	-0.253	30	30	BBEC	
COC(=O)[C@]1(C#N)C[C@H]1S(C)(=O)=O	584880213	JYPXFUUFWZWJHM-VDTYLAMSSA-N	203.219	-0.514	30	30	BBEC	
C=C(CC(=O)OC[C@@H](C)O)C(=O)OC[C@@H](C)O	6036658	QOLRMRIVONNWSS-RKDXNWHRSA-N	246.259	-0.219	30	30	BBEC	
CCN1CCN(CC/C(N)=N/O)CC1	19488880	AEJFFERIHYBOLJ-UHFFFAOYSA-N	200.286	-0.240	30	30	BBEC	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@@]1(C(=O)O)[N+](=O)[O-]	263584340	QJZYHAIUNVAGQP-OLNRIVSGSA-N	227.172	-0.007	30	30	BBEC	
COC(=O)[C@H]1SC/C(=N\O)[C@H]1C(=O)OC	4299868	OCVAMBWSBPIZMP-VCAUCJTASA-N	233.245	-0.106	30	30	BBEC	
Cc1cc2nnc(/C(N)=N/O)c(C)n2n1	4344765	XLGVFXXATZXOPU-UHFFFAOYSA-N	206.209	-0.164	30	30	BBEC	
O=C1C=C[C@]2(OS(=O)(=O)O)C(=O)CC=C12	584578401	PQGFOAYEKGEILA-MRVPVSSYSA-N	230.197	-0.417	30	30	BBEC	
N/C(=N/O)c1cnc2n(c1=O)CCS2	4709706	HKRLUKTYNHNNNP-UHFFFAOYSA-N	212.234	-0.557	30	30	BBEC	
CS(=O)(=O)c1cnn(C[C@@H]2CO2)c1	725253011	ZVXDETOCEAVRIQ-ZCFIWIBFSA-N	202.235	-0.315	30	30	BBEC	
COC(=O)c1cc(/C=N/NC(N)=S)cn1C	112788	YVUHBVANPBIOPP-NYYWCZLTSA-N	240.288	-0.021	30	30	BBEC	
CCN(CCO)C1=C(O)C(=O)[C@@](C)(O)C1	39097702	MXCHZMBHKDYRKV-JTQLQIEISA-N	215.249	-0.206	30	30	BBEC	
OC[C@]1(S)C[C@@H]2[C@@H](O)CC[C@H](O)[C@H]2N1	36456634	WMNNTFPTLFRJNC-ZTKNNBQKSA-N	219.306	-0.902	30	30	BBEC	
CC(=O)CCC(=O)ON1C(=O)CCC1=O	100223073	RYTNUBMUCRZNKN-UHFFFAOYSA-N	213.189	-0.037	30	30	BBEC	
C=CCOC(=O)NCCN1CCNC1=O	5157806	PPOUXMSMABGDRJ-UHFFFAOYSA-N	213.237	-0.076	30	30	BBEC	
CCN1C(=O)/C(=N\O)C(=O)NC1=S	136944067	NIISQSMYILBLJW-BAQGIRSFSA-N	201.207	-0.920	30	30	BBEC	
COC(=O)[C@]1([N+](=O)[O-])C[C@@H]([N+](=O)[O-])C1	100091211	SHJMEQUARYOZBR-SJEUGXSHSA-N	204.138	-0.386	30	30	BBEC	
CC1=NNC(=O)[C@H](N/N=C/c2cccnc2)[C@H]1O	2265351721	JCIQZOIAPDNWIS-ZPZBUVKBSA-N	247.258	-0.760	30	30	BBEC	
N#CCNc1nc(N)nc(NCC#N)n1	5178408	HETKQHQWYSKPCE-UHFFFAOYSA-N	204.197	-0.675	30	30	BBEC	
C=CCn1c(N)cc(=O)n(CC=C)c1=O	5194050	FWOKREPUUOLKNQ-UHFFFAOYSA-N	207.233	-0.036	30	30	BBEC	
CC(=O)NC[C@H](O)C1=CC(=O)C(=O)C=C1	39096904	QCWHABHLJAGBIG-JTQLQIEISA-N	209.201	-0.882	30	30	BBEC	
CCOC(=O)Cn1cc(C#N)c(O)nc1=O	169749	HNNVFEZYLHUIIP-UHFFFAOYSA-N	223.188	-0.616	30	30	BBEC	
N#CC(C#N)(CN)[C@@H]1CC[C@H]1C(C#N)(C#N)CN	95818002	ISKHJQHKQOYVCG-NXEZZACHSA-N	242.286	-0.003	30	30	BBEC	
C#CCOC(=O)N[C@@H](CCCCN)C(=O)O	113870873	ITIZZRQESKRDJU-QMMMGPOBSA-N	228.248	-0.072	30	30	BBEC	
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