smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Oc1cc2c(cc1O)[C@@H]1C[C@H]1C2	100996119	FCBHDJOETOHGLS-IYSWYEEDSA-N	162.188	1.757	10	1	ADCF	
CO/C=C/c1ccc(O)c(O)c1	13340520	TZEDTVXPONCZRL-SNAWJCMRSA-N	166.176	1.715	10	1	ADCF	
N[C@@H]1C[C@H]2C[C@@H]1c1c2ccc(O)c1O	27185046	HMWASRAMRZXLCY-MHSYXAOVSA-N	191.230	1.400	10	1	ADCF	
N[C@@H]1C[C@@H]2C[C@@H]1c1ccc(O)c(O)c12	169371866	ZQYGMDJAMQSGGK-UIISKDMLSA-N	191.230	1.400	10	1	ADCF	
C=C(/N=[N+](/[O-])CC(C)C)C(=O)O	71129451	DTXMRELKPKEPSO-CMDGGOBGSA-N	172.184	1.203	10	1	ADCF	
[N-]=[N+]=C1C(=O)[C@H]2C[C@H]3C[C@H]1C[C@H]2C3	263594193	CDKYCXBMVDJPOJ-NGJRWZKOSA-N	176.219	1.292	10	1	ADCF	
N=Nn1cc2cccc-2o1	2356334149	AJPJXJZMCPXDLU-UHFFFAOYSA-N	135.126	1.980	10	1	ADCF	
CCOC(=O)C(=[N+]=[N-])[Si](C)(C)C	195466786	UFHQFLKHMOOFIK-UHFFFAOYSA-N	186.287	1.098	10	1	ADCF	
C[C@@H]1OCc2cc(O)c(O)cc2C1=O	95563415	VDYJRLUMSYOXPS-YFKPBYRVSA-N	194.186	1.199	10	1	ADCF	
C[C@@H]1Nc2ccccc2C(=O)C1=O	957719086	UTFLPQDHEJDFMU-LURJTMIESA-N	175.187	1.252	10	1	ADCF	
C[C@H]1CCC[C@H](C)N1/[N+]([O-])=N/O	29127496	BBUVAKKHGVJZHP-GAJZWAKASA-N	173.216	1.516	10	1	ADCF	
N[C@@H]1C[C@@H]2C[C@@H]1c1c2ccc(O)c1O	100710778	HMWASRAMRZXLCY-APQOSEDMSA-N	191.230	1.400	10	1	ADCF	
C[C@@H]1CC(=O)c2c(ccc(O)c2O)O1	2356325192	NCDYNSPDUPPSRB-RXMQYKEDSA-N	194.186	1.452	10	1	ADCF	
Nc1ccc(O)c(Cn2ccnc2)c1	199690341	MFYBGRYBEXYQJX-UHFFFAOYSA-N	189.218	1.219	10	1	ADCF	
O=NCc1c(O)ccc2c1OCO2	169694427	NGGHNYSLJXMWTL-UHFFFAOYSA-N	181.147	1.387	10	1	ADCF	
C[C@@H]1CCC[C@@H](C)N1/[N+]([O-])=N/O	29127494	BBUVAKKHGVJZHP-UAKLKYQNSA-N	173.216	1.516	10	1	ADCF	
CC[C@@H]1OC(=O)c2c1ccc(O)c2O	1857750265	DMJVRDSZDKSVDH-ZETCQYMHSA-N	194.186	1.719	10	1	ADCF	
NC(=O)/N=[N+](\[O-])c1ccc(O)cc1	14503412	PQSCOCMQAQLWOJ-KTKRTIGZSA-N	181.151	1.065	10	1	ADCF	
N[C@@H](N=O)c1ccccc1O	957756765	NUVNGSFKJUVDFM-ZETCQYMHSA-N	152.153	1.116	10	1	ADCF	
Oc1cc2cnccc2c(O)c1O	59172512	QQGUSNMKINPJCM-UHFFFAOYSA-N	177.159	1.352	10	1	ADCF	
CCCc1ccc(O)c(O)c1CO	2356854275	RNGONXOJOKTQDT-UHFFFAOYSA-N	182.219	1.543	10	1	ADCF	
N=Nn1occ2cccc1-2	2356283860	DWEKGCMYGTUIGE-UHFFFAOYSA-N	135.126	1.980	10	1	ADCF	
NC(=S)/N=N\c1ccc(O)cc1	102024628	YNRDWJDYBGDMRB-KTKRTIGZSA-N	181.220	1.720	10	1	ADCF	
C=Cc1c(O)c(O)cc(O)c1O	169685521	HPINTYLIRRVITJ-UHFFFAOYSA-N	168.148	1.152	10	1	ADCF	
Oc1ccccc1CNc1cc[nH]n1	621430188	KWDODQVBYVAOLS-UHFFFAOYSA-N	189.218	1.727	10	1	ADCF	
CCC[C@@H]1CCC(=O)C1=O	100828265	QBJXYRWUKSOXQY-ZCFIWIBFSA-N	140.182	1.335	10	1	ADCF	endogenous,in-man
C[C@@H]1CC(C)(C)C(=O)C1=O	100828315	GGXVKCBZJYLSCZ-RXMQYKEDSA-N	140.182	1.191	10	1	ADCF	endogenous,in-man
C=CO/N=[N+](\[O-])N(CC)CC	1535785	PXBXWWPIODQCHK-CLFYSBASSA-N	159.189	1.281	10	1	ADCF	
C[C@H]1CC(C)(C)C(=O)C1=O	100828317	GGXVKCBZJYLSCZ-YFKPBYRVSA-N	140.182	1.191	10	1	ADCF	endogenous,in-man
N[C@H]1C[C@H]2C[C@@H]1c1ccc(O)c(O)c12	27192781	ZQYGMDJAMQSGGK-NJUXHZRNSA-N	191.230	1.400	10	1	ADCF	
Oc1cc2c(cc1O)[C@@H]1C[C@@H]1C2	28012150	FCBHDJOETOHGLS-CAHLUQPWSA-N	162.188	1.757	10	1	ADCF	
O=C1c2ccccc2C(=O)c2ocnc21	149839794	NBTGENBJKPVHEO-UHFFFAOYSA-N	199.165	1.450	10	1	ADCF	
CC(C)(C)ONC(=O)CN=[N+]=[N-]	95807878	PYQYRQVSQGEFOO-UHFFFAOYSA-N	172.188	1.143	10	1	ADCF	
CC[C@H]1C[C@H](C)C(=O)C1=O	100825052	CMIUAOYKUMNWLW-WDSKDSINSA-N	140.182	1.191	10	1	ADCF	endogenous,in-man
N[C@@H]1C[C@@H]2C[C@@H]1c1cc(O)c(O)cc12	100698766	QPAZOFORCJMYGG-LQQYEPNUSA-N	191.230	1.400	10	1	ADCF	
CC[C@@H]1OC(=O)c2cc(O)c(O)cc21	1857632482	ULGWVUDHZXZJSA-VIFPVBQESA-N	194.186	1.719	10	1	ADCF	
CC(C)=CCOC(=O)C(C)=[N+]=[N-]	5541764	VBCMPSVNMDRWRX-UHFFFAOYSA-N	168.196	1.187	10	1	ADCF	
CC(=O)C(=N)CCCCCC(=O)O	62611830	SPEOMSNDOPIARV-UHFFFAOYSA-N	185.223	1.630	10	1	ADCF	in-vitro
CCO/N=[N+](\[O-])N(CC)CC	31829995	SRJKODOVPLCCQN-CLFYSBASSA-N	161.205	1.157	10	1	ADCF	
N[C@H]1C[C@@H]2C[C@@H]1c1cc(O)c(O)cc12	100710761	QPAZOFORCJMYGG-NGESMGFYSA-N	191.230	1.400	10	1	ADCF	
CCN(C)c1ccc([C@H](N)N=O)cc1	957675207	NECTTYBYFUUZGR-SNVBAGLBSA-N	193.250	1.866	10	1	ADCF	
N[C@H](N=O)c1ccccc1O	957756764	NUVNGSFKJUVDFM-SSDOTTSWSA-N	152.153	1.116	10	1	ADCF	
C[C@@H]1c2ccc(O)c(O)c2CCN1C	85588719	AASFZUCQPYZSBW-SSDOTTSWSA-N	193.246	1.647	10	1	ADCF	endogenous,in-man
CCN(CC)N=NC1=C[N+](=O)CC=C1	263591087	YSVLDGLYNMMIIZ-UHFFFAOYSA-N	195.246	1.886	10	3	ADCF	
CCC[C@H]1CCC(=O)C1=O	100828266	QBJXYRWUKSOXQY-LURJTMIESA-N	140.182	1.335	10	1	ADCF	endogenous,in-man
C[C@H]1CC(=O)c2c(ccc(O)c2O)O1	2356325197	NCDYNSPDUPPSRB-YFKPBYRVSA-N	194.186	1.452	10	1	ADCF	
N=NCc1ccc(O)cc1	169719950	PNCNTZKILUMTTE-UHFFFAOYSA-N	136.154	1.923	10	1	ADCF	
C[C@H]1CCCCN1/[N+]([O-])=N/O	29127537	OZWNUIRZWJIERI-XFIBDXMASA-N	159.189	1.128	10	1	ADCF	
COc1ccc(/[N+]([O-])=N\C(N)=O)cc1	223111953	OKZRHRLQMVBYKV-ZHACJKMWSA-N	195.178	1.368	10	1	ADCF	
CCCCNC(=O)c1ccsc1N	199708735	IBOOEZZRBKKJDS-UHFFFAOYSA-N	198.291	1.860	10	3	ADCF	
Oc1cc2c(cc1O)[C@H]1C[C@H]1C2	28012149	FCBHDJOETOHGLS-VDTYLAMSSA-N	162.188	1.757	10	1	ADCF	
N[C@@H]1C[C@H]2C[C@@H]1c1cc(O)c(O)cc12	26146034	QPAZOFORCJMYGG-JISRMSBWSA-N	191.230	1.400	10	1	ADCF	
C[C@H]1CCC[C@@H](C)N1/[N+]([O-])=N/O	29127495	BBUVAKKHGVJZHP-YDKQAJOWSA-N	173.216	1.516	10	1	ADCF	
CC1=[N+]([O-])c2ccccc2C(=O)C1=O	1622316	DEUMHPKEGIBZSI-UHFFFAOYSA-N	189.170	1.055	10	1	ADCF	
Oc1cc2c(cc1O)[C@H]1C[C@@H]1C2	100996116	FCBHDJOETOHGLS-FSPLSTOPSA-N	162.188	1.757	10	1	ADCF	
C[C@@H](O)C1C(=O)c2ccccc2C1=O	103948488	RDYKOZXHTZECDQ-ZCFIWIBFSA-N	190.198	1.063	10	1	ADCF	
COCC=Cc1ccc(O)c(O)c1	2356508119	QRYSMWVPJDAMGZ-UHFFFAOYSA-N	180.203	1.757	10	1	ADCF	
C[C@@H]1CCCCN1/[N+]([O-])=N/O	29127536	OZWNUIRZWJIERI-JKUJOVPDSA-N	159.189	1.128	10	1	ADCF	
C[N+]1(C)C=Cc2cc(O)c(O)cc21	95626166	AVORYUIJMLOMPW-UHFFFAOYSA-O	178.211	1.649	10	1	ADCF	in-man
CN(C)c1ccc([C@H](N)N=O)cc1	957671202	BCYJDEIYZDRYBO-SECBINFHSA-N	179.223	1.476	10	1	ADCF	
NC(=S)N=Nc1ccc(O)cc1	253783316	YNRDWJDYBGDMRB-UHFFFAOYSA-N	181.220	1.720	10	1	ADCF	
CN(C)C1Cc2cc(O)c(O)cc2C1	29229785	XFBAUAQTHKEQNJ-UHFFFAOYSA-N	193.246	1.127	10	1	ADCF	
C[C@H]1OCc2cc(O)c(O)cc2C1=O	95563414	VDYJRLUMSYOXPS-RXMQYKEDSA-N	194.186	1.199	10	1	ADCF	
CC[C@H]1OC(=O)c2c1ccc(O)c2O	2356334324	DMJVRDSZDKSVDH-SSDOTTSWSA-N	194.186	1.719	10	1	ADCF	
CC(=N)Nc1ccc(N)cc1	26721493	ZGVXFKBZIVMYPJ-UHFFFAOYSA-N	149.197	1.678	10	1	ADCF	
N[C@H]1C[C@H]2C[C@@H]1c1cc(O)c(O)cc12	27185058	QPAZOFORCJMYGG-CGMLFGJQSA-N	191.230	1.400	10	1	ADCF	
C=Cc1ccc(OC)c(O)c1O	59587785	KRPXWQJAYIUHCI-UHFFFAOYSA-N	166.176	1.749	10	1	ADCF	biogenic,in-vitro
Cc1c(O)c(O)c2c(c1O)O2	101027899	KDDDKUDGIQOQGM-UHFFFAOYSA-N	154.121	1.218	10	1	ADCF	
N[C@@H]1C[C@H]2C[C@@H]1c1ccc(O)c(O)c12	27192775	ZQYGMDJAMQSGGK-LPBLVHEISA-N	191.230	1.400	10	1	ADCF	
CC[C@@H]1C[C@H](C)C(=O)C1=O	2020096	CMIUAOYKUMNWLW-NTSWFWBYSA-N	140.182	1.191	10	1	ADCF	endogenous,in-man
COC(=O)CCC(=O)C(=N)CC(C)C	169716440	QXRSXIKJTBYHAE-UHFFFAOYSA-N	199.250	1.575	10	1	ADCF	
CC[C@H]1OC(=O)c2cc(O)c(O)cc21	2356335149	ULGWVUDHZXZJSA-SECBINFHSA-N	194.186	1.719	10	1	ADCF	
C[N+]1(C)CCc2cc(O)c(O)cc2C1	2001749	BQRIKFLUSSWVLE-UHFFFAOYSA-O	194.254	1.230	10	1	ADCF	
CC[C@H]1C[C@@H](C)C(=O)C1=O	2020095	CMIUAOYKUMNWLW-RITPCOANSA-N	140.182	1.191	10	1	ADCF	endogenous,in-man
CN1C=CC(=Cc2cccc[n+]2C)C=C1	174529	VHPRWCGEHDMIRK-UHFFFAOYSA-N	199.277	1.867	10	1	ADCF	
NC(=S)/N=N/c1ccc(O)cc1	6321843	YNRDWJDYBGDMRB-MDZDMXLPSA-N	181.220	1.720	10	1	ADCF	
O=S=Cc1ccccc1	14766201	GVIKGYDBKSJYAM-UHFFFAOYSA-N	138.191	1.050	10	1	ADCF	
N[C@H]1C[C@@H]2C[C@@H]1c1ccc(O)c(O)c12	100710746	ZQYGMDJAMQSGGK-ARDNSNSESA-N	191.230	1.400	10	1	ADCF	
O=C(O)OCCc1ccc(O)c(O)c1	238759429	XGNFGTZQILZHHS-UHFFFAOYSA-N	198.174	1.335	10	1	ADCF	
[N-]=[N+]=C1C(=O)[C@H]2C[C@@H]3C[C@@H]1C[C@H]2C3	195501461	CDKYCXBMVDJPOJ-OSMVPFSASA-N	176.219	1.292	10	1	ADCF	
N[C@H]1C[C@@H]2C[C@@H]1c1c2ccc(O)c1O	169314165	HMWASRAMRZXLCY-GEVIPFJHSA-N	191.230	1.400	10	1	ADCF	
C[C@H]1Nc2ccccc2C(=O)C1=O	957719089	UTFLPQDHEJDFMU-ZCFIWIBFSA-N	175.187	1.252	10	1	ADCF	
CC(C)N(C(C)C)/[N+]([O-])=N/O	29127074	ZSHFMFOWFLZJOX-CLFYSBASSA-N	161.205	1.372	10	1	ADCF	
CC1=NCCc2c1cc(O)c(O)c2O	29570056	IAZMOKPOGNGNJX-UHFFFAOYSA-N	193.202	1.169	10	1	ADCF	
CCC(C)=S	5832283	OMNLPAKGAQSUGE-UHFFFAOYSA-N	88.175	1.786	10	1	ADCF	in-vitro
CC1=NC(=O)CN1c1ccc(N)cc1	2487703	RDMAJCPZCIAURQ-UHFFFAOYSA-N	189.218	1.034	10	1	ADCF	
C[C@H](O)C1C(=O)c2ccccc2C1=O	103948485	RDYKOZXHTZECDQ-LURJTMIESA-N	190.198	1.063	10	1	ADCF	
COC=Cc1ccc(O)c(O)c1	2356417202	TZEDTVXPONCZRL-UHFFFAOYSA-N	166.176	1.715	10	1	ADCF	
[N-]=[N+]=C1C(=O)[C@H]2C[C@H]3C[C@@H]1C[C@H]2C3	195501458	CDKYCXBMVDJPOJ-XUTVFYLZSA-N	176.219	1.292	10	1	ADCF	
C/N=N\Cc1ccc(O)cc1	169719954	AXGRQRCVOHPEIY-KTKRTIGZSA-N	150.181	1.974	10	1	ADCF	
CCN[C@@H]1Cc2ccc(O)c(O)c2C1	29229003	DHGRUMOVOJWPBZ-MRVPVSSYSA-N	193.246	1.175	10	1	ADCF	
CCN(C)c1ccc([C@@H](N)N=O)cc1	957675206	NECTTYBYFUUZGR-JTQLQIEISA-N	193.250	1.866	10	1	ADCF	
C[N+](C)(C)c1cccc(O)c1O	29557865	ADEICXSVFWLTKN-UHFFFAOYSA-O	168.216	1.295	10	1	ADCF	
COc1ccc(/[N+]([O-])=N/C(N)=O)cc1	14503418	OKZRHRLQMVBYKV-KHPPLWFESA-N	195.178	1.368	10	1	ADCF	
CN(C)c1ccc([C@@H](N)N=O)cc1	957671203	BCYJDEIYZDRYBO-VIFPVBQESA-N	179.223	1.476	10	1	ADCF	
CCC(=O)c1cc(O)c(O)c(O)c1	14818102	YPBINNAUQNBYJB-UHFFFAOYSA-N	182.175	1.396	10	1	ADCF	
Nc1ccc(O)c(Cn2cccn2)c1	1857537471	AKJZDSLXXPDOGI-UHFFFAOYSA-N	189.218	1.219	10	1	ADCF	
CCN[C@H]1Cc2ccc(O)c(O)c2C1	29229010	DHGRUMOVOJWPBZ-QMMMGPOBSA-N	193.246	1.175	10	1	ADCF	
CC[C@@H]1C[C@@H](C)C(=O)C1=O	5651182	CMIUAOYKUMNWLW-PHDIDXHHSA-N	140.182	1.191	10	1	ADCF	endogenous,in-man