smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1c(C(=O)NC2(CO)CC2)cnn1C	160337121	NNZGEJMBSBUBTG-UHFFFAOYSA-N	209.249	-0.017	70	50	BBIA	
CCOC(=O)CCN(C)C(=O)CN(C)C	218198275	LEINUALIXWSVOO-UHFFFAOYSA-N	216.281	-0.040	70	50	BBIA	
O=S(=O)(Cl)C[C@H]1COCCO1	100293334	RYHNSCZLGCNGKW-RXMQYKEDSA-N	200.643	-0.030	70	50	BBIA	
CC(C)NS(=O)(=O)N[C@@H]1CCNC[C@H]1C	160502591	CYFRODPMMFYVJO-RKDXNWHRSA-N	235.353	-0.183	70	50	BBIA	
CN(CCS(=O)(=O)Cl)S(C)(=O)=O	601008672	FKQRJNRHXREBBR-UHFFFAOYSA-N	235.714	-0.554	70	50	BBIA	
CS(=O)(=O)N1CC[C@H](CS(=O)(=O)F)C1	675066796	OPFVKUMSNAUIDA-LURJTMIESA-N	245.297	-0.433	70	50	BBIA	
Cn1cc(S(=O)(=O)Cl)c(=O)[nH]c1=O	112463239	DITGBQGSWHCHRM-UHFFFAOYSA-N	224.625	-0.999	70	50	BBIA	
O=S1(=O)CC[C@H](S(=O)(=O)F)C1	306707583	NBZDJPOKOBIZLX-BYPYZUCNSA-N	202.228	-0.527	70	50	BBIA	
CC(C)NS(=O)(=O)N[C@H]1CCNC[C@@H]1C	160502473	CYFRODPMMFYVJO-IUCAKERBSA-N	235.353	-0.183	70	50	BBIA	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Cl	95696930	XDXYTKIQVSJRIX-UHFFFAOYSA-N	224.625	-0.701	70	50	BBIA	in-vitro
COC[C@@H](O)CN1CCC[C@@](C)(O)C1	160994641	VHFHXGWMUHIWJA-VHSXEESVSA-N	203.282	-0.160	70	50	BBIA	
O=S(=O)(Cl)C[C@@H]1COCCO1	100293333	RYHNSCZLGCNGKW-YFKPBYRVSA-N	200.643	-0.030	70	50	BBIA	
Cc1nnc(CN(C)S(=O)(=O)F)n1C	1875373456	BKVNOBVSJFTCED-UHFFFAOYSA-N	222.245	-0.230	70	50	BBIA	
CN(Cc1cn(C)nn1)S(=O)(=O)F	1875368327	JCDYEGZQXPXRIE-UHFFFAOYSA-N	208.218	-0.539	70	50	BBIA	
O=S(=O)(F)CC1CS(=O)(=O)C1	675066024	FLYDWNUDRPFCMW-UHFFFAOYSA-N	202.228	-0.670	70	50	BBIA	
COCCn1c(C)nnc1S(=O)(=O)F	685951728	ZRESYFQFPSXLTG-UHFFFAOYSA-N	223.229	-0.109	70	50	BBIA	
CS(=O)(=O)N1CC[C@@H](CS(=O)(=O)F)C1	675066801	OPFVKUMSNAUIDA-ZCFIWIBFSA-N	245.297	-0.433	70	50	BBIA	
Cn1cc([B-](F)(F)F)c(=O)n(C)c1=O	169809741	YCJJUWNOQWPERA-UHFFFAOYSA-N	206.940	-0.862	70	50	BBIA	in-vitro
Cc1cc(CC(=O)N[C@@H]2COCC[C@H]2O)on1	218672655	ZMLVAMDSUQUBCA-NXEZZACHSA-N	240.259	-0.208	70	50	BBIA	
Cn1cc(S(=O)(=O)Cl)c(=O)n(C)c1=O	100003231	SBIHCODLIXCTKF-UHFFFAOYSA-N	238.652	-0.989	70	50	BBIA	biogenic,in-vitro
CN1CCO[C@H](CS(=O)(=O)Cl)C1	157451581	HCXWAWLUBUHNLY-LURJTMIESA-N	213.686	-0.114	70	50	BBIA	
O=S1(=O)CC[C@@H](S(=O)(=O)F)C1	306707584	NBZDJPOKOBIZLX-SCSAIBSYSA-N	202.228	-0.527	70	50	BBIA	
COC(=O)[C@@H]1C[C@H](S(=O)(=O)F)CN1	958557765	AMPNMPWYYCJMCB-WHFBIAKZSA-N	211.214	-0.811	70	50	BBIA	
COC(=O)[C@]1(C#N)C[C@H]1S(=O)(=O)F	675051635	VZRZEZDADQQCPA-XINAWCOVSA-N	207.182	-0.259	70	50	BBIA	
O=C(CCn1cnnn1)N1CCc2n[nH]cc2C1	217771057	HKWZVKGNQUBYDY-UHFFFAOYSA-N	247.262	-0.629	70	50	BBIA	
C[C@H](O)c1cc2n(n1)CCN(CCO)C2	217354812	WKFMHFNFRPGVLN-QMMMGPOBSA-N	211.265	-0.256	70	50	BBIA	
O=CN1CCN(S(=O)(=O)Cl)CC1	59688640	KDYQOCOXSQJWHL-UHFFFAOYSA-N	212.658	-0.756	70	50	BBIA	in-vitro
CN1[C@@H](CS(=O)(=O)F)CCS1(=O)=O	1776007044	KJANUQWRMOOGOJ-RXMQYKEDSA-N	231.270	-0.680	70	50	BBIA	
O=c1[nH]c2ccc(S(=O)(=O)F)cc2[nH]c1=O	675063685	KNXDOICQHOBWJE-UHFFFAOYSA-N	244.203	-0.125	70	50	BBIA	
Cc1nonc1CC(=O)N[C@@H]1COCC[C@H]1O	218124869	KQSUCKVQOAEHQI-RKDXNWHRSA-N	241.247	-0.813	70	50	BBIA	
Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1ccnn1C	218335152	JNJHUBUZKDMZIZ-SSDOTTSWSA-N	249.274	-0.248	70	50	BBIA	
O=S(=O)(F)C[C@H]1CCCS1(=O)=O	675066955	RWXBMCSUBGHCRE-RXMQYKEDSA-N	216.255	-0.137	70	50	BBIA	
COC[C@@H](O)CN1CCC[C@](C)(O)C1	160994509	VHFHXGWMUHIWJA-UWVGGRQHSA-N	203.282	-0.160	70	50	BBIA	
O=S(=O)(F)N1CCC2(CC1)CNC2	1857778480	ORLHMVKIDNXPDV-UHFFFAOYSA-N	208.258	-0.114	70	50	BBIA	
COC(=O)c1cncc(S(=O)(=O)F)n1	708241050	FHBYZJQOYPGQIV-UHFFFAOYSA-N	220.181	-0.079	70	50	BBIA	
O=C(O)C1CCN(S(=O)(=O)F)CC1	1775955588	INNKMRBKVRNGQM-UHFFFAOYSA-N	211.214	-0.003	70	50	BBIA	
CN1CCO[C@@H](CS(=O)(=O)Cl)C1	157451737	HCXWAWLUBUHNLY-ZCFIWIBFSA-N	213.686	-0.114	70	50	BBIA	
COC(OC)[SiH2]CCCN1CCNCC1	1857777650	HFVGQHNKXOLXRS-UHFFFAOYSA-N	232.400	-0.555	70	50	BBIA	
Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1cnn(C)c1	218403255	UUCKNBRWPBMRTH-MRVPVSSYSA-N	249.274	-0.248	70	50	BBIA	
O=S(=O)(F)N1CCN(c2ccncn2)CC1	1875373704	LDYHURKUVQZNFO-UHFFFAOYSA-N	246.267	-0.187	70	50	BBIA	
O=C1C=c2cc(S(=O)(=O)Cl)ccc2=N1	100198231	HDBSLSOMFHRIAJ-UHFFFAOYSA-N	229.644	-0.446	70	50	BBIA	
Nc1nc(CNC(=O)[C@H]2CCC[C@H](O)C2)n[nH]1	218500886	WZMQBGQGLCEZOA-BQBZGAKWSA-N	239.279	-0.446	70	50	BBIA	
CS(=O)(=O)N1CC(CS(=O)(=O)F)C1	675067061	XPJQIXYOQMJTKD-UHFFFAOYSA-N	231.270	-0.823	70	50	BBIA	
O=c1c(NCCO)c(N2CCSCC2)c1=O	218295497	KQOMNBVEBWMOQP-UHFFFAOYSA-N	242.300	-0.760	70	50	BBIA	
COCCCCCC(=O)NCc1n[nH]c(=O)[nH]1	216989712	WVTSVKNXODIPOJ-UHFFFAOYSA-N	242.279	-0.079	70	50	BBIA	
CC(C)NS(=O)(=O)N[C@@H]1CCNC[C@@H]1C	160502723	CYFRODPMMFYVJO-DTWKUNHWSA-N	235.353	-0.183	70	50	BBIA	
Cc1nc2s/c(=C\c3cnn(C)c3)c(=O)n2n1	218439335	DJVGSQASAPKAFF-BAQGIRSFSA-N	247.283	-0.259	70	50	BBIA	
COC(=O)c1c[nH]nc1S(=O)(=O)F	675066232	KLNNAVQFUMNTJU-UHFFFAOYSA-N	208.170	-0.146	70	50	BBIA	
COC[C@@H]1[C@@H](NS(C)(=O)=O)[C@@H]2CCO[C@@H]21	218124755	BFQQULUSLKFLES-KZVJFYERSA-N	235.305	-0.415	70	50	BBIA	
Cc1nc(CNC(=O)Cc2nonc2C)no1	218551264	FPEWZMIAGNMTEJ-UHFFFAOYSA-N	237.219	-0.072	70	50	BBIA	
C[C@@H](O)c1cc2n(n1)CCN(CCO)C2	217354722	WKFMHFNFRPGVLN-MRVPVSSYSA-N	211.265	-0.256	70	50	BBIA	
CN(CCc1cnn(C)c1)C(=O)c1c[nH]c(=O)[nH]1	217105745	OHQIHBSBDGTMOL-UHFFFAOYSA-N	249.274	-0.249	70	50	BBIA	
CNC(=O)CCN1CCn2nc(CO)cc2C1	217019389	WBSSOIAQPQHDBS-UHFFFAOYSA-N	238.291	-0.673	70	50	BBIA	
CC(C)S(=O)(=O)CC(=O)N1CC(O)C1	161473134	HVVCKNQWPALWJD-UHFFFAOYSA-N	221.278	-0.987	70	50	BBIA	
CCOC(=O)N1CCN(S(=O)(=O)F)CC1	238855871	TUKDRCFQYLEQCJ-UHFFFAOYSA-N	240.256	-0.025	70	50	BBIA	
Nc1nscc1C(=O)N[C@@H]1CCOC[C@H]1O	218052506	NACHNXCKNWAZMN-RNFRBKRXSA-N	243.288	-0.395	70	50	BBIA	
COC(=O)c1nccnc1S(=O)(=O)F	1857785611	CCVWOXPWTUGTME-UHFFFAOYSA-N	220.181	-0.079	70	50	BBIA	
C[SiH]1O[SiH](C)O[SiH](C)O[SiH](C)O1	169748467	BQYPERTZJDZBIR-UHFFFAOYSA-N	240.512	-0.532	70	50	BBIA	
O=C(c1ncn[nH]1)N1CCn2nc(CO)cc2C1	217060316	ZQJKMXQEHGFVKU-UHFFFAOYSA-N	248.246	-0.851	70	50	BBIA	
O=c1c2nccn2ccn1CCS(=O)(=O)F	883953419	VDKHLZHHGJHJPX-UHFFFAOYSA-N	245.235	-0.205	70	50	BBIA	
CC(=O)N[C@@H]1CCOC[C@H]1OCCN(C)C	218710259	HPJZKOIHBCXZOT-GHMZBOCLSA-N	230.308	-0.142	70	50	BBIA	
O=C(Cn1ccnc1)N[C@@H]1COCC[C@H]1O	217604680	RGSWVBDFCWFHMA-RKDXNWHRSA-N	225.248	-0.851	70	50	BBIA	
O=S(=O)(F)[C@H]1C[C@H]2[C@H](O)[C@H](O)[C@@H]1C21CC1	1857785701	JYVNZZOMTUDQBM-YOWKYNACSA-N	236.264	-0.194	70	50	BBIA	
O=S1(=O)CC[C@@H](S(=O)(=O)Cl)C1	95686535	AOAOPMCGCFWIHW-SCSAIBSYSA-N	218.683	-0.258	70	50	BBIA	in-vitro
COC(=O)CNC(=O)c1cc(=O)c(OC)co1	218044502	LCNHYERWMDLZEM-UHFFFAOYSA-N	241.199	-0.449	70	50	BBIA	biogenic
CS(=O)(=O)CCS(=O)(=O)Cl	100605206	KJZORNLFTBYVOR-UHFFFAOYSA-N	206.672	-0.400	70	50	BBIA	in-vitro
CC(C)NS(=O)(=O)N[C@H]1CCNC[C@H]1C	160502340	CYFRODPMMFYVJO-BDAKNGLRSA-N	235.353	-0.183	70	50	BBIA	
CS(=O)(=O)CCCS(=O)(=O)Cl	100634238	RHDSTZIBQYMBDV-UHFFFAOYSA-N	220.699	-0.010	70	50	BBIA	in-vitro
Cc1nc(O)nc(O)c1S(=O)(=O)F	675065094	ZJHMVGLXNWYIEI-UHFFFAOYSA-N	208.170	-0.146	70	50	BBIA	
O=S(=O)(F)NS(=O)(=O)C(F)(F)F	113465548	GGYPIUANQNUBOE-UHFFFAOYSA-N	231.148	-0.360	70	50	BBIA	in-vitro
O=C(O)[C@@H]1CCCN1CCS(=O)(=O)F	103690750	UAXZGOLDHAJLTG-LURJTMIESA-N	225.241	-0.165	70	50	BBIA	
CN1[C@H](CS(=O)(=O)F)CCS1(=O)=O	1776007057	KJANUQWRMOOGOJ-YFKPBYRVSA-N	231.270	-0.680	70	50	BBIA	
O=S(=O)(F)C[C@@H]1CCCS1(=O)=O	675066956	RWXBMCSUBGHCRE-YFKPBYRVSA-N	216.255	-0.137	70	50	BBIA	
Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1cnn(C)c1	218403332	UUCKNBRWPBMRTH-QMMMGPOBSA-N	249.274	-0.248	70	50	BBIA	
COCCc1nc(S(=O)(=O)F)n[nH]1	675050334	QSPCKLVUQOIILW-UHFFFAOYSA-N	209.202	-0.348	70	50	BBIA	
CN(C)C(=O)NCC(=O)NCc1nccn1C	217010161	IOOFMNGYRNSNOS-UHFFFAOYSA-N	239.279	-0.693	70	50	BBIA	
CCOC(=O)CCNC(=O)CN(C)C	218033244	PPUDNUNTDYHTNF-UHFFFAOYSA-N	202.254	-0.383	70	50	BBIA	
Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1ccnn1C	218335227	JNJHUBUZKDMZIZ-ZETCQYMHSA-N	249.274	-0.248	70	50	BBIA	
O=C(N[C@@H]1CCOC[C@H]1O)C1CCOCC1	218279295	ZPNVNDOVFUCRIC-NXEZZACHSA-N	229.276	-0.321	70	50	BBIA	
O=C(N1CCOCC1)C(F)(F)S(=O)(=O)F	100301232	RDYJBCANVHOIIC-UHFFFAOYSA-N	247.194	-0.263	70	50	BBIA	
N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NC(=O)c1cn[nH]c1	218422582	JTDBNSFHYYBODD-BZNPZCIMSA-N	222.248	-0.746	70	50	BBIA	
O=S1(=O)CC=C(S(=O)(=O)F)C1	675051561	VFIIHZTYQTXXAH-UHFFFAOYSA-N	200.212	-0.402	70	50	BBIA	
O=S1(=O)CCN(S(=O)(=O)Cl)CC1	59352330	FUWMAUBXFITUEK-UHFFFAOYSA-N	233.698	-0.800	70	50	BBIA	
O=S1(=O)CC[C@H](S(=O)(=O)Cl)C1	95686536	AOAOPMCGCFWIHW-BYPYZUCNSA-N	218.683	-0.258	70	50	BBIA	in-vitro
NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1	164418209	WQIIFFQKFUHBQF-UHFFFAOYSA-N	239.249	-0.008	70	50	BBIA	
CCc1cc(C(=O)NCc2n[nH]c(=O)[nH]2)ccn1	218169752	GZNVOKJDEZAUCR-UHFFFAOYSA-N	247.258	-0.015	70	50	BBIA	
O=S1(=O)CC=C(S(=O)(=O)Cl)C1	95686534	CMQNDSUSUMJBLH-UHFFFAOYSA-N	216.667	-0.133	70	50	BBIA	in-vitro