smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C/C(N=[N+]=[N-])=C(C)/C(C)=C(/C)N=[N+]=[N-]	215736205	WUNMJTXBWBRFCW-SFECMWDFSA-N	192.226	4.195	10	10	AICE	
C[C@H](N=[N+]=[N-])c1ccc2ccccc2c1	159661368	OYDIIQABGXOBJL-VIFPVBQESA-N	197.241	4.211	10	10	AICE	
CC(C)(CC1CCCCCC1)N=[N+]=[N-]	306370837	LOMJXIWZDBECIF-UHFFFAOYSA-N	195.310	4.436	10	10	AICE	
CC1(C)CC(CN=[N+]=[N-])CC(C)(C)C1	1902498228	VAIBFQYOEXKQSX-UHFFFAOYSA-N	195.310	4.149	10	10	AICE	
CC[C@@](C)(N=[N+]=[N-])C1CCCCC1	238294591	UPLCXCYODRIFQN-SNVBAGLBSA-N	181.283	4.046	10	10	AICE	
CCCCCC1CCC(N=[N+]=[N-])CC1	238191007	RFWWOZCUZXJJTO-UHFFFAOYSA-N	195.310	4.436	10	10	AICE	
CC[C@H]1CC(C)(C)C[C@@](C)(N=[N+]=[N-])C1	217697488	WFBNLNVRIGKOEV-ONGXEEELSA-N	195.310	4.292	10	10	AICE	
CC(C)=CCC[C@@H](C)[C@@H](C)CN=[N+]=[N-]	163446478	XWSOOFBFCNSDCB-MNOVXSKESA-N	195.310	4.315	10	10	AICE	
[N-]=[N+]=NCCCCC1CCCCC1	238589837	CBTZZKARSKNWCM-UHFFFAOYSA-N	181.283	4.047	10	10	AICE	
C[C@@H](CCC1CCCCC1)N=[N+]=[N-]	702195370	XWFLCSQQALFYDS-VIFPVBQESA-N	181.283	4.046	10	10	AICE	
CCCC[C@@H](N=[N+]=[N-])c1ccccc1	149422053	USZBWOUIVSUKBW-LLVKDONJSA-N	189.262	4.228	10	10	AICE	
CCC[C@H]1CCC[C@@](C)(N=[N+]=[N-])C1	212540681	VOLZCHITQVFNSZ-VHSXEESVSA-N	181.283	4.046	10	10	AICE	
CC(C)(C)[C@H]1CC[C@H](CN=[N+]=[N-])CC1	307662020	WWDDEZVRWDAOTG-MGCOHNPYSA-N	195.310	4.149	10	10	AICE	
C=C(N=[N+]=[N-])c1cccc2ccccc12	238005995	HJTMLKUQGRHHBV-UHFFFAOYSA-N	195.225	4.121	10	10	AICE	
CC[C@@H](C)C[C@@H](C)CCCN=[N+]=[N-]	238268344	RFWLEMPQPCQIOY-ZJUUUORDSA-N	183.299	4.149	10	10	AICE	
Cc1cccc(/N=N/c2ccccc2)c1	25668914	VCCPFNMAICRKLQ-CCEZHUSRSA-N	196.253	4.410	10	10	AICE	
Cc1ccc(N=Nc2ccccc2)cc1	254868912	GIJSVMOPNUOZBC-UHFFFAOYSA-N	196.253	4.410	10	10	AICE	
CC1(C)CC(C)(C)CC(C)(N=[N+]=[N-])C1	34450490	MBRDDFYIEYJOBP-UHFFFAOYSA-N	195.310	4.292	10	10	AICE	
CC(C)c1ccc([C@@H](C)N=[N+]=[N-])cc1	165901972	ANEMBWJPQPLYQO-SECBINFHSA-N	189.262	4.181	10	10	AICE	
N=Nc1ccc(Nc2ccccc2)cc1	28630677	GDERUFOMALAMAR-UHFFFAOYSA-N	197.241	4.093	10	10	AICE	
Cc1cc(C)c(N=Nc2ccccc2)[nH]1	383914538	ATKNBASRJWERHK-UHFFFAOYSA-N	199.257	4.047	10	10	AICE	
CC(C)=CCC[C@@H](C)[C@H](C)CN=[N+]=[N-]	163446717	XWSOOFBFCNSDCB-GHMZBOCLSA-N	195.310	4.315	10	10	AICE	
CC(C)C[C@H](N=[N+]=[N-])c1ccccc1	238195021	RXWAULPETAVVIX-NSHDSACASA-N	189.262	4.084	10	10	AICE	
CC[C@H](N=[N+]=[N-])c1cccc(Cl)c1	165894733	ZJIRJSFMOOGPPX-VIFPVBQESA-N	195.653	4.101	10	10	AICE	
CC(C)=C[C@H](N=[N+]=[N-])c1ccccc1	238168775	WVBHKNLVBRCXDA-NSHDSACASA-N	187.246	4.004	10	10	AICE	
Cc1cccc(N=Nc2ccccc2)c1	396034528	VCCPFNMAICRKLQ-UHFFFAOYSA-N	196.253	4.410	10	10	AICE	
CC[C@H](C)C[C@H](C)CCCN=[N+]=[N-]	238317725	RFWLEMPQPCQIOY-VHSXEESVSA-N	183.299	4.149	10	10	AICE	
CCC[C@H](N=[N+]=[N-])c1cccc(C)c1	202995759	WNOGKHMJSNMXSI-NSHDSACASA-N	189.262	4.147	10	10	AICE	
CC(C)=CCC[C@@H](C)CCN=[N+]=[N-]	137236233	YSRHILCAYSDFSB-SNVBAGLBSA-N	181.283	4.069	10	10	AICE	
CC[C@@H](N=[N+]=[N-])c1cccc(Cl)c1	165908198	ZJIRJSFMOOGPPX-SECBINFHSA-N	195.653	4.101	10	10	AICE	
CCCc1ccc([C@H](C)N=[N+]=[N-])cc1	165887525	KAUMAINIFVXNOK-VIFPVBQESA-N	189.262	4.010	10	10	AICE	
CC[C@@H](C)C[C@H](C)CCCN=[N+]=[N-]	238270375	RFWLEMPQPCQIOY-NXEZZACHSA-N	183.299	4.149	10	10	AICE	
CC[C@@]1(CCCN=[N+]=[N-])C=CCCC1	238309692	FQDSEKOWSHMFPM-LLVKDONJSA-N	193.294	4.213	10	10	AICE	
C[C@H](N=[N+]=[N-])c1cccc2ccccc12	22064434	CEPCLNPZBGYRDT-VIFPVBQESA-N	197.241	4.211	10	10	AICE	in-vitro
CC(C)C[C@@H](N=[N+]=[N-])c1ccccc1	238142305	RXWAULPETAVVIX-LLVKDONJSA-N	189.262	4.084	10	10	AICE	
CC(C)=CCC[C@H](C)[C@@H](C)CN=[N+]=[N-]	149141097	XWSOOFBFCNSDCB-QWRGUYRKSA-N	195.310	4.315	10	10	AICE	
CCCCC(CC)(CC)N=[N+]=[N-]	238231395	XVFGAWRSOWALKU-UHFFFAOYSA-N	169.272	4.046	10	10	AICE	
CC(C)(C)C1CCC(=CN=[N+]=[N-])CC1	238139614	ODNWGMWPTLEWNW-UHFFFAOYSA-N	193.294	4.417	10	10	AICE	
CCC[C@H]1CCC[C@](C)(N=[N+]=[N-])C1	212540750	VOLZCHITQVFNSZ-UWVGGRQHSA-N	181.283	4.046	10	10	AICE	
CCCCC[C@@H](CCC)N=[N+]=[N-]	238208813	FZHRUSAEJSVADG-SECBINFHSA-N	169.272	4.046	10	10	AICE	
[N-]=[N+]=NCCCCCCCC1CC1	2209375575	KQAGIJQSNQTLKM-UHFFFAOYSA-N	181.283	4.047	10	10	AICE	
CCCCCC[C@@H](CC)N=[N+]=[N-]	143755565	NTYMAHUHXTXMOI-SECBINFHSA-N	169.272	4.046	10	10	AICE	
Cc1cc(Cl)cc([C@H](C)N=[N+]=[N-])c1	2209335310	VGACVXKOJOBEML-ZETCQYMHSA-N	195.653	4.020	10	10	AICE	
CC(C)CCC[C@H](C)CCN=[N+]=[N-]	2242073289	LWUCMGWXJQLTBQ-JTQLQIEISA-N	183.299	4.149	10	10	AICE	
C[C@@H](N=[N+]=[N-])c1cccc2ccccc12	22064432	CEPCLNPZBGYRDT-SECBINFHSA-N	197.241	4.211	10	10	AICE	in-vitro
CC(C)=CCC[C@H](C)CCCN=[N+]=[N-]	1951350932	PIRAYTFJHZPOPS-NSHDSACASA-N	195.310	4.459	10	10	AICE	
CC[C@@]1(C)C[C@H](C)C[C@@](C)(N=[N+]=[N-])C1	38973990	CZZSQSSXKDACEW-GARJFASQSA-N	195.310	4.292	10	10	AICE	
CCC[C@@H]1CCC[C@](C)(N=[N+]=[N-])C1	34414005	VOLZCHITQVFNSZ-ZJUUUORDSA-N	181.283	4.046	10	10	AICE	
CC[C@@H]1CC(C)(C)C[C@](C)(N=[N+]=[N-])C1	39117474	WFBNLNVRIGKOEV-MWLCHTKSSA-N	195.310	4.292	10	10	AICE	
CC[C@@H]1CC(C)(C)C[C@@](C)(N=[N+]=[N-])C1	39018220	WFBNLNVRIGKOEV-KOLCDFICSA-N	195.310	4.292	10	10	AICE	
CC[C@]1(C)C[C@@H](C)C[C@@](C)(N=[N+]=[N-])C1	215109979	CZZSQSSXKDACEW-GMTAPVOTSA-N	195.310	4.292	10	10	AICE	
[N-]=[N+]=NCC1CCC2(CCCC2)CC1	238589571	RNLSJNUURGWICP-UHFFFAOYSA-N	193.294	4.047	10	10	AICE	
CC[C@H](N=[N+]=[N-])[C@@H]1C=CCCCCC1	238274492	WJOOKJHCKGBUHR-MNOVXSKESA-N	193.294	4.212	10	10	AICE	
CC[C@](C)(N=[N+]=[N-])C1CCCCC1	238285587	UPLCXCYODRIFQN-JTQLQIEISA-N	181.283	4.046	10	10	AICE	
C[C@H](CCC1CCCCC1)N=[N+]=[N-]	702195368	XWFLCSQQALFYDS-SECBINFHSA-N	181.283	4.046	10	10	AICE	
C/C(N=[N+]=[N-])=C(C)/C(C)=C(\C)N=[N+]=[N-]	215736116	WUNMJTXBWBRFCW-CGXWXWIYSA-N	192.226	4.195	10	10	AICE	
CCC(CC)(N=[N+]=[N-])c1ccccc1	238214950	CELYFCYHIBOMLP-UHFFFAOYSA-N	189.262	4.012	10	10	AICE	
CCCCC(C)(CCCC)N=[N+]=[N-]	141726395	PZZDHMUAZGHZEJ-UHFFFAOYSA-N	183.299	4.436	10	10	AICE	
CCCCC[C@H](CCC)N=[N+]=[N-]	238232184	FZHRUSAEJSVADG-VIFPVBQESA-N	169.272	4.046	10	10	AICE	
N=Nc1ccccc1Nc1ccccc1	201075088	RRHLQQQTSYZBAN-UHFFFAOYSA-N	197.241	4.093	10	10	AICE	
CC[C@@]1(N=[N+]=[N-])C[C@H](C)CC(C)(C)C1	139344465	FXQCTLVHCWSQMH-MWLCHTKSSA-N	195.310	4.292	10	10	AICE	
CC(C)(C)C1CCC(CN=[N+]=[N-])CC1	238139875	WWDDEZVRWDAOTG-UHFFFAOYSA-N	195.310	4.149	10	10	AICE	
Cc1cc(Cl)cc([C@@H](C)N=[N+]=[N-])c1	2209335309	VGACVXKOJOBEML-SSDOTTSWSA-N	195.653	4.020	10	10	AICE	
CC(=CCN=[N+]=[N-])CCCC(C)C	1887954890	XUXFTTOPYAPTCX-UHFFFAOYSA-N	181.283	4.069	10	10	AICE	
CC[C@]1(C)C[C@H](C)C[C@](C)(N=[N+]=[N-])C1	306151418	CZZSQSSXKDACEW-AXFHLTTASA-N	195.310	4.292	10	10	AICE	
[N-]=[N+]=N/C=C1/CCCCc2ccccc21	379700853	KIFPZAFMYWNITL-LUAWRHEFSA-N	199.257	4.064	10	10	AICE	
C[C@H](CCCN=[N+]=[N-])CC(C)(C)C	1951350198	IBIKJDKZDAGQSD-SECBINFHSA-N	183.299	4.149	10	10	AICE	
C1CCC(N=NC2CCCCC2)CC1	308419938	UVQGVNLXTFRLNL-UHFFFAOYSA-N	194.322	4.104	10	10	AICE	
C[C@H](N=[N+]=[N-])c1cccc2c1CCC=C2	201568947	KVOYFHAVYLLPIY-VIFPVBQESA-N	199.257	4.017	10	10	AICE	
CC[C@H](N=[N+]=[N-])c1ccc(Cl)cc1	165882178	BJFXZMPZWXCHDM-VIFPVBQESA-N	195.653	4.101	10	10	AICE	
CCCCC1(N=[N+]=[N-])CCCCC1	238238201	JWYMMRSITPIJRW-UHFFFAOYSA-N	181.283	4.190	10	10	AICE	
CCC[C@@](C)(N=[N+]=[N-])c1ccccc1	238228681	PUKLMDWXGKSCAY-LLVKDONJSA-N	189.262	4.012	10	10	AICE	
C[C@@H](N=[N+]=[N-])c1cccc2c1CCC=C2	137233062	KVOYFHAVYLLPIY-SECBINFHSA-N	199.257	4.017	10	10	AICE	
CSC1(N=[N+]=[N-])CCCCCCC1	238412877	KFDJEIUNYOJFMV-UHFFFAOYSA-N	199.323	4.100	10	10	AICE	
CCCc1ccc([C@@H](C)N=[N+]=[N-])cc1	165909660	KAUMAINIFVXNOK-SECBINFHSA-N	189.262	4.010	10	10	AICE	
C=C(N=[N+]=[N-])c1ccc2ccccc2c1	217950677	CCTCRLPORAQCQS-UHFFFAOYSA-N	195.225	4.121	10	10	AICE	
CC[C@@H](N=[N+]=[N-])c1ccc(Cl)cc1	165913672	BJFXZMPZWXCHDM-SECBINFHSA-N	195.653	4.101	10	10	AICE	
CC[C@H](N=[N+]=[N-])[C@H]1C=CCCCCC1	388987131	WJOOKJHCKGBUHR-QWRGUYRKSA-N	193.294	4.212	10	10	AICE	
CCC[C@@H]1CCC[C@@](C)(N=[N+]=[N-])C1	34500091	VOLZCHITQVFNSZ-NXEZZACHSA-N	181.283	4.046	10	10	AICE	
C[C@@H](N=[N+]=[N-])c1ccc2ccccc2c1	159661076	OYDIIQABGXOBJL-SECBINFHSA-N	197.241	4.211	10	10	AICE	
CCCC[C@H](N=[N+]=[N-])c1ccccc1	149421832	USZBWOUIVSUKBW-NSHDSACASA-N	189.262	4.228	10	10	AICE	
CC(C)c1ccc([C@H](C)N=[N+]=[N-])cc1	165902100	ANEMBWJPQPLYQO-VIFPVBQESA-N	189.262	4.181	10	10	AICE	
CC(C)=CCC[C@@H](C)CCCN=[N+]=[N-]	1951350929	PIRAYTFJHZPOPS-LLVKDONJSA-N	195.310	4.459	10	10	AICE	
CCCCC1CCC(CN=[N+]=[N-])CC1	1951351040	QZOBYSNFPDSOHE-UHFFFAOYSA-N	195.310	4.293	10	10	AICE	
CC[C@]1(CCCN=[N+]=[N-])C=CCCC1	238277014	FQDSEKOWSHMFPM-NSHDSACASA-N	193.294	4.213	10	10	AICE	
CC(C)=C[C@@H](N=[N+]=[N-])c1ccccc1	238161776	WVBHKNLVBRCXDA-LLVKDONJSA-N	187.246	4.004	10	10	AICE	
CC[C@]1(C)C[C@@H](C)C[C@](C)(N=[N+]=[N-])C1	306151420	CZZSQSSXKDACEW-MXWKQRLJSA-N	195.310	4.292	10	10	AICE	
CC[C@]1(N=[N+]=[N-])C[C@@H](C)CC(C)(C)C1	139344580	FXQCTLVHCWSQMH-ONGXEEELSA-N	195.310	4.292	10	10	AICE	
CC[C@@]1(N=[N+]=[N-])C[C@@H](C)CC(C)(C)C1	139344697	FXQCTLVHCWSQMH-GXSJLCMTSA-N	195.310	4.292	10	10	AICE	
CC[C@]1(N=[N+]=[N-])C[C@H](C)CC(C)(C)C1	139344344	FXQCTLVHCWSQMH-KOLCDFICSA-N	195.310	4.292	10	10	AICE	
CC(C)=C(N=[N+]=[N-])C(N=[N+]=[N-])=C(C)C	238116218	WJWDUCQDEQYJSH-UHFFFAOYSA-N	192.226	4.195	10	10	AICE	
CC[C@@H](N=[N+]=[N-])[C@H]1C=CCCCCC1	388987133	WJOOKJHCKGBUHR-WDEREUQCSA-N	193.294	4.212	10	10	AICE	
[N-]=[N+]=N/C=C1\CCCCc2ccccc21	383684395	KIFPZAFMYWNITL-PKNBQFBNSA-N	199.257	4.064	10	10	AICE	
Cc1ccc(-c2ccccc2)n1C(C)C	41209918	VIALEAQDEABEPD-UHFFFAOYSA-N	199.297	4.044	10	10	AICE	
CC[C@@H](N=[N+]=[N-])[C@@H]1C=CCCCCC1	238293500	WJOOKJHCKGBUHR-GHMZBOCLSA-N	193.294	4.212	10	10	AICE	
CC(C)CCC[C@@H](C)CCN=[N+]=[N-]	2242073290	LWUCMGWXJQLTBQ-SNVBAGLBSA-N	183.299	4.149	10	10	AICE	
C1CCC(/N=N/C2CCCCC2)CC1	33791886	UVQGVNLXTFRLNL-BUHFOSPRSA-N	194.322	4.104	10	10	AICE	
CCC[C@@H](N=[N+]=[N-])c1cccc(C)c1	202995772	WNOGKHMJSNMXSI-LLVKDONJSA-N	189.262	4.147	10	10	AICE	
CC(C)(C)[C@H]1CC[C@@H](CN=[N+]=[N-])CC1	306261468	WWDDEZVRWDAOTG-AOOOYVTPSA-N	195.310	4.149	10	10	AICE	
CC[C@H]1CC(C)(C)C[C@](C)(N=[N+]=[N-])C1	217697574	WFBNLNVRIGKOEV-GXSJLCMTSA-N	195.310	4.292	10	10	AICE	
CCc1ccc([C@@H](CC)N=[N+]=[N-])cc1	165909320	SDAVNWAYAQOAMZ-LLVKDONJSA-N	189.262	4.010	10	10	AICE	
CC[C@]1(C)C[C@H](C)C[C@@](C)(N=[N+]=[N-])C1	215109928	CZZSQSSXKDACEW-HBNTYKKESA-N	195.310	4.292	10	10	AICE	
CC(C)=CCC[C@H](C)CCN=[N+]=[N-]	137236183	YSRHILCAYSDFSB-JTQLQIEISA-N	181.283	4.069	10	10	AICE	
C1=C(N=Nc2ccccc2)CCCC1	1933271328	XUGNYKIRPZPJRV-UHFFFAOYSA-N	186.258	4.228	10	10	AICE	
CC(C)=CCC[C@H](C)[C@H](C)CN=[N+]=[N-]	163446576	XWSOOFBFCNSDCB-WDEREUQCSA-N	195.310	4.315	10	10	AICE	
CC1(N=[N+]=[N-])CCC(C(C)(C)C)CC1	238139788	YUQWPQBIFCJLFN-UHFFFAOYSA-N	195.310	4.292	10	10	AICE	
CC(C)C1CCC(CCN=[N+]=[N-])CC1	1535688042	JGTGTSZDOKSQFM-UHFFFAOYSA-N	195.310	4.149	10	10	AICE	
CCC[C@](C)(N=[N+]=[N-])c1ccccc1	238255350	PUKLMDWXGKSCAY-NSHDSACASA-N	189.262	4.012	10	10	AICE	
Cc1cc(C)c(/N=N/c2ccccc2)[nH]1	389477483	ATKNBASRJWERHK-CCEZHUSRSA-N	199.257	4.047	10	10	AICE	
C[C@@H](CCCN=[N+]=[N-])CC(C)(C)C	1951350199	IBIKJDKZDAGQSD-VIFPVBQESA-N	183.299	4.149	10	10	AICE	
CCCCCC[C@H](CC)N=[N+]=[N-]	143755719	NTYMAHUHXTXMOI-VIFPVBQESA-N	169.272	4.046	10	10	AICE	
CC[C@H](C)C[C@@H](C)CCCN=[N+]=[N-]	238315995	RFWLEMPQPCQIOY-UWVGGRQHSA-N	183.299	4.149	10	10	AICE	
C/C(N=[N+]=[N-])=C(C)\C(C)=C(/C)N=[N+]=[N-]	215736159	WUNMJTXBWBRFCW-KQQUZDAGSA-N	192.226	4.195	10	10	AICE	
CCc1ccc([C@H](CC)N=[N+]=[N-])cc1	165909430	SDAVNWAYAQOAMZ-NSHDSACASA-N	189.262	4.010	10	10	AICE