Datasets:

little1d
/

mol_edit_data

id stringlengths 36 36	task stringclasses 3 values	question stringlengths 104 613	src_smiles stringlengths 8 519	ref_smiles stringlengths 8 515	add_group stringclasses 9 values	remove_group nullclasses 10 values
bb402b09-18b2-46bb-9492-8e8e406a688a	add	Modify the molecule CC1[NH2+]CCC1C(=O)Nc1cc(C(N)=O)ccc1Cl by adding a carboxyl. Please wrap the final SMILES in <smiles>...</smiles>.	CC1[NH2+]CCC1C(=O)Nc1cc(C(N)=O)ccc1Cl	CC1[NH2+]CCC1C(=O)Nc1cc(C(N)=O)cc(C(=O)O)c1Cl	carboxyl	null
3fbc9069-ab7f-40ad-bb64-179f281541ce	add	Modify the molecule CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccc(N(C)C)cc1)Cc1ccc([N+](=O)[O-])cc1 by adding a aldehyde. Please wrap the final SMILES in <smiles>...</smiles>.	CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccc(N(C)C)cc1)Cc1ccc([N+](=O)[O-])cc1	CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccc(N(C)CCC=O)cc1)Cc1ccc([N+](=O)[O-])cc1	aldehyde	null
315ba449-d2a8-4dbc-96fd-66d557ffbacb	add	Modify the molecule CC(C)CCNC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)CCNC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1	CC(C)CCNC(=O)COC(=O)c1ccc2noc(-c3ccc(O)cc3)c2c1	hydroxyl	null
3ddbe57c-68ee-4236-98d0-367caf02a6fd	add	Modify the molecule CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(C)C(=O)[O-] by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(C)C(=O)[O-]	CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-]	benzene	null
fb938603-35ee-48f8-a23a-f2378e3124bc	add	Please add a benzene ring to the molecule CCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCC. Please wrap the final SMILES in <smiles>...</smiles>.	CCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCC.	CCCCCCCCCCC(CCC(CCCCC)c1ccccc1)C(=O)OCCCCCCCC	benzene	null
8d2c0411-314e-4cbe-8a41-056b8ba80d49	add	Modify the molecule CCNc1ccc(C(=O)NCCc2noc(C)n2)cc1C by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	CCNc1ccc(C(=O)NCCc2noc(C)n2)cc1C	Cc1nc(CCNC(=O)c2ccc(NCCO)c(C)c2)no1	hydroxyl	null
3c1ed9e8-178f-4732-8b8f-37f114ac9840	add	Modify the molecule CCOC(=O)C(C)OC(=O)OC(C#N)c1ccccc1 by adding a thiol. Please wrap the final SMILES in <smiles>...</smiles>.	CCOC(=O)C(C)OC(=O)OC(C#N)c1ccccc1	CCOC(=O)C(C)OC(=O)OC(S)(C#N)c1ccccc1	thiol	null
5e588180-b55e-4970-a623-7e63a4157ada	add	Modify the molecule O=C1OCCC2(CC2)N1c1cccc(Br)c1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	O=C1OCCC2(CC2)N1c1cccc(Br)c1	O=C1OCC(c2ccccc2)C2(CC2)N1c1cccc(Br)c1	benzene	null
553e2454-f260-4fd0-9896-748d2a0b4b0d	add	Modify the molecule Cc1c(CC(=O)[O-])nn2c1CCC2 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1c(CC(=O)[O-])nn2c1CCC2	Cc1c(CC(=O)[O-])nn2c1CCC2O	hydroxyl	null
5ec00389-517e-4d2a-804a-0ff654e59335	add	Please add a amine to the molecule CCCc1ccn2c(n1)nc1c3ccccc3[nH]c12. Please wrap the final SMILES in <smiles>...</smiles>.	CCCc1ccn2c(n1)nc1c3ccccc3[nH]c12.	CC(N)Cc1ccn2c(n1)nc1c3ccccc3[nH]c12	amine	null
48b98187-57e4-4e4d-ac11-0676456d8910	add	Modify the molecule CCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O	CC(OC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O)c1ccccc1	benzene	null
4698e715-af2d-4f56-9358-c3a832b3f3bb	add	Please add a benzene ring to the molecule CCC(C(=O)N1CCC(c2nnsc2-c2cc(C)no2)CC1)c1ccccc1. Please wrap the final SMILES in <smiles>...</smiles>.	CCC(C(=O)N1CCC(c2nnsc2-c2cc(C)no2)CC1)c1ccccc1.	Cc1cc(-c2snnc2C2CCN(C(=O)C(CCc3ccccc3)c3ccccc3)CC2)on1	benzene	null
dae6c4fa-4e13-44c2-8156-af2b788d1f33	add	Modify the molecule CC(C)(C)C1=CC[NH+](CCN2CCC([NH3+])CC2)CC1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)(C)C1=CC[NH+](CCN2CCC([NH3+])CC2)CC1	CC(C)(C)C1=C(c2ccccc2)C[NH+](CCN2CCC([NH3+])CC2)CC1	benzene	null
3469d005-785c-40d1-9a45-c53055d2b2b3	add	Modify the molecule CCCCC(=CS(=O)(=O)c1ccc(C)cc1)[NH+]1CCCC1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CCCCC(=CS(=O)(=O)c1ccc(C)cc1)[NH+]1CCCC1	CCCCC(=CS(=O)(=O)c1ccc(C)c(-c2ccccc2)c1)[NH+]1CCCC1	benzene	null
c1f15841-4b47-42a1-9bd4-d60e2d7010c5	add	Modify the molecule CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1	CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(O)(O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1	hydroxyl	null
2c09bde0-6be9-4825-8a41-3f10262d8cfa	add	Modify the molecule Cc1ccc(C(=O)CCOCCC(C)C)cc1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1ccc(C(=O)CCOCCC(C)C)cc1	Cc1ccc(C(=O)CCOCCC(C)CO)cc1	hydroxyl	null
60dd36b4-2f9d-4711-b65f-25045ba6f62b	add	Please add a amine to the molecule CCC1(CC)NC(=O)CCN(c2ccc(Br)cc2Br)C1=O. Please wrap the final SMILES in <smiles>...</smiles>.	CCC1(CC)NC(=O)CCN(c2ccc(Br)cc2Br)C1=O.	CCC1(CC)NC(=O)CC(N)N(c2ccc(Br)cc2Br)C1=O	amine	null
144257b3-f819-4cfd-a072-9f6a9ee337a9	add	Please add a amine to the molecule C[N+](C)(C)CC(=O)N=NC=C1C=C(N([O-])[O-])C=CC1=O. Please wrap the final SMILES in <smiles>...</smiles>.	C[N+](C)(C)CC(=O)N=NC=C1C=C(N([O-])[O-])C=CC1=O.	C[N+](C)(C)CC(=O)N=NC=C1C=C(N([O-])[O-])C(N)=CC1=O	amine	null
36ff2a43-867f-4d47-8c0e-ca1f0f45a48c	add	Modify the molecule CC(C)(C)C(=O)C(=O)NCC(O)(O)C(Cc1ccccc1)N(N)C(=O)OCCCCc1ccccc1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)(C)C(=O)C(=O)NCC(O)(O)C(Cc1ccccc1)N(N)C(=O)OCCCCc1ccccc1	CC(C)(C)C(=O)C(=O)NC(O)C(O)(O)C(Cc1ccccc1)N(N)C(=O)OCCCCc1ccccc1	hydroxyl	null
bc07ede9-17ba-4bbf-92d9-5c47dcea4efc	add	Modify the molecule CC(C)(O)CCSc1cc2ccccc2[nH]1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)(O)CCSc1cc2ccccc2[nH]1	CC(C)(O)CCSc1cc2c(O)cccc2[nH]1	hydroxyl	null
636598f8-90bd-4384-9aa1-11e86665610d	add	Please add a hydroxyl to the molecule COC(CNC(=O)N(C)C)CC(=O)[O-]. Please wrap the final SMILES in <smiles>...</smiles>.	COC(CNC(=O)N(C)C)CC(=O)[O-].	COC(OH)(CNC(=O)N(C)C)CC(=O)[O-]	hydroxyl	null
7ad9efca-939e-417c-937b-9475b173ff3a	add	Please add a hydroxyl to the molecule C[NH+](C)CCNC(=O)c1cccc(NC(=O)COc2ccccc2)c1. Please wrap the final SMILES in <smiles>...</smiles>.	C[NH+](C)CCNC(=O)c1cccc(NC(=O)COc2ccccc2)c1.	C[NH+](C)CCNC(=O)c1cccc(NC(=O)COc2ccccc2)c1O	hydroxyl	null
61eedbfd-70e3-4c3b-b9c0-2fc063cdde10	add	Modify the molecule C=CCc1cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	C=CCc1cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	C=CCc1c(OCc2ccc(C(=O)[O-])cc2)c(OCC)cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)c1-c1ccccc1	benzene	null
8b99358d-b565-4ba2-b70e-f32aa9307cf7	add	Modify the molecule O=C(C1CCCC[NH2+]1)N1CCCC2(CC[NH2+]C2)C1 by adding a aldehyde. Please wrap the final SMILES in <smiles>...</smiles>.	O=C(C1CCCC[NH2+]1)N1CCCC2(CC[NH2+]C2)C1	O=CCC1CCN(C(=O)C2CCCC[NH2+]2)CC12CC[NH2+]C2	aldehyde	null
5135f3f7-3c5d-48e1-acf0-2098eeb75d13	add	Please add a benzene ring to the molecule N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCCC1. Please wrap the final SMILES in <smiles>...</smiles>.	N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCCC1.	N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCC(c2ccccc2)C1	benzene	null
791af4ab-b1b2-4687-9115-2e736f488f5d	add	Modify the molecule COC(=O)c1ccc(CCC2CCOCC2)cc1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	COC(=O)c1ccc(CCC2CCOCC2)cc1	O=C(OCc1ccccc1)c1ccc(CCC2CCOCC2)cc1	benzene	null
ad235cc1-8dc8-42b0-9034-9228b9922d82	add	Modify the molecule Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)c(C)c1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)c(C)c1	Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)c(CO)c1	hydroxyl	null
bdd99ba9-4919-41ed-bc4c-fb5c67c36d20	add	Please add a benzene ring to the molecule C=CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1OC. Please wrap the final SMILES in <smiles>...</smiles>.	C=CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1OC.	C=CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)c(-c2ccccc2)c1OC	benzene	null
ae631305-1820-4391-b35a-9266dbdbd399	add	Modify the molecule C[NH+]1CCN(C(=[NH2+])C(C)(C)c2ccc(F)cc2)CC1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	C[NH+]1CCN(C(=[NH2+])C(C)(C)c2ccc(F)cc2)CC1	CC(C)(C(=[NH2+])N1CC[NH+](CO)CC1)c1ccc(F)cc1	hydroxyl	null
32d54dd0-6600-405e-a79a-334e5a6f34d7	add	Please add a aldehyde to the molecule O=C([O-])c1cc(Cl)cc(NS(=O)(=O)N2CCCC2)c1. Please wrap the final SMILES in <smiles>...</smiles>.	O=C([O-])c1cc(Cl)cc(NS(=O)(=O)N2CCCC2)c1.	O=CCc1c(Cl)cc(NS(=O)(=O)N2CCCC2)cc1C(=O)[O-]	aldehyde	null
28497fef-2839-4fb6-94d7-59168440a603	add	Modify the molecule CCOc1cc(C=C2SC(=[NH+]C(C)C)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CCOc1cc(C=C2SC(=[NH+]C(C)C)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1	CCOc1cc(C=C2SC(=[NH+]C(C)C)N(C(C)Cc3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1	benzene	null
4064e13d-0c26-4ac9-ac54-6cb976cd5f1b	add	Please add a amine to the molecule CCOCCOC(=O)NC(Cc1ccccc1)C(O)CC1(Cc2ccccc2)[NH2+]C=C(C2c3ccccc3C3NC(=O)OC32)C1=O. Please wrap the final SMILES in <smiles>...</smiles>.	CCOCCOC(=O)NC(Cc1ccccc1)C(O)CC1(Cc2ccccc2)[NH2+]C=C(C2c3ccccc3C3NC(=O)OC32)C1=O.	CCOCCOC(=O)NC(Cc1ccccc1)C(O)CC1(C(N)c2ccccc2)[NH2+]C=C(C2c3ccccc3C3NC(=O)OC32)C1=O	amine	null
839f041b-c539-4bbb-9106-257ae87ca758	add	Please add a aldehyde to the molecule C[NH+]1CCC23C4=C5CCC(OC6OC(C(=O)[O-])C(O)C(O)C6O)=C4OC2C(O)C=CC3C1C5. Please wrap the final SMILES in <smiles>...</smiles>.	C[NH+]1CCC23C4=C5CCC(OC6OC(C(=O)[O-])C(O)C(O)C6O)=C4OC2C(O)C=CC3C1C5.	C[NH+]1CCC23C4=C5CCC(OC6OC(C(=O)[O-])C(O)C(O)C6O)=C4OC2C(O)C(CC=O)=CC3C1C5	aldehyde	null
732fd2ca-e03d-4c52-9e77-fa505736989b	add	Please add a hydroxyl to the molecule CCCCOC(=O)c1ccc(NC(C)=O)cc1. Please wrap the final SMILES in <smiles>...</smiles>.	CCCCOC(=O)c1ccc(NC(C)=O)cc1.	CCCCOHC(=O)c1ccc(NC(C)=O)cc1	hydroxyl	null
babeb1cb-b2b3-488a-bd5c-886ad4bbcb56	add	Modify the molecule CCc1ccc(C2CCCN2S(=O)(=O)N2CCC(COC)C2)o1 by adding a carboxyl. Please wrap the final SMILES in <smiles>...</smiles>.	CCc1ccc(C2CCCN2S(=O)(=O)N2CCC(COC)C2)o1	COCC1CCN(S(=O)(=O)N2CCCC2c2ccc(C(C)C(=O)O)o2)C1	carboxyl	null
101c2251-aa0b-42c8-8397-7d71574b6c67	add	Please add a amine to the molecule CS(=O)(=O)c1ccnc2c1c(Sc1cnsc1)c1n2CCCC1CC(=O)[O-]. Please wrap the final SMILES in <smiles>...</smiles>.	CS(=O)(=O)c1ccnc2c1c(Sc1cnsc1)c1n2CCCC1CC(=O)[O-].	NCS(=O)(=O)c1ccnc2c1c(Sc1cnsc1)c1n2CCCC1CC(=O)[O-].	amine	null
ee8299dc-5f07-458c-8e3c-cf371a517adf	add	Please add a nitrile to the molecule Cc1c(C(F)(F)F)[nH]c2c(C)ccc(Br)c2c1=O. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1c(C(F)(F)F)[nH]c2c(C)ccc(Br)c2c1=O.	Cc1c(C(F)(F)F)[nH]c2c(C)c(C#N)cc(Br)c2c1=O	nitrile	null
3e7a2c2b-efdb-4d8d-8e40-c6caba7e5d34	add	Modify the molecule CCCOc1cccc(N)n1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CCCOc1cccc(N)n1	Nc1cccc(OCCCc2ccccc2)n1	benzene	null
acc31a73-b194-4878-9ffd-d42d402456b9	add	Modify the molecule Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1	Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1(O)CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1	hydroxyl	null
506f7bd5-3fe5-4611-b273-dce449c9481d	add	Please add a hydroxyl to the molecule CCC(NC(=O)c1cc(F)c(N)c(F)c1)C1CCCCC1. Please wrap the final SMILES in <smiles>...</smiles>.	CCC(NC(=O)c1cc(F)c(N)c(F)c1)C1CCCCC1.	CCC(NC(=O)c1cc(F)c(N)c(F)c1O)C1CCCCC1	hydroxyl	null
30b68808-0e38-4102-b7d7-bde86a11c7f8	add	Modify the molecule CC1CCCC(C)[NH+]1CCCC(N)=O by adding a amine. Please wrap the final SMILES in <smiles>...</smiles>.	CC1CCCC(C)[NH+]1CCCC(N)=O	CC1CCC(N)C(C)[NH+]1CCCC(N)=O	amine	null
b89580a0-afbb-4a56-aefc-632de7d8d714	add	Modify the molecule C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)OCC by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)OCC	C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2Cc2ccccc2)C1)C(=O)OCC	benzene	null
df4286e6-6f50-4600-8318-5b903b000bd4	add	Modify the molecule CC(C)c1ccc(C(=O)N(C)C2CCC[NH2+]CC2)cc1 by adding a nitrile. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)c1ccc(C(=O)N(C)C2CCC[NH2+]CC2)cc1	CN(C(=O)c1ccc(C(C)(C)C#N)cc1)C1CCC[NH2+]CC1	nitrile	null
e7476004-b04f-429a-ab78-936a235c9f76	add	Modify the molecule [NH3+]CCCCC(O)C([NH3+])CCO by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	[NH3+]CCCCC(O)C([NH3+])CCO	[NH3+]C(CCCC(O)C([NH3+])CCO)c1ccccc1	benzene	null
f2750598-6baa-40e6-93b9-29ec533f5635	add	Modify the molecule CCOC(=O)N(CC[NH3+])C(=S)NCCCc1ccccc1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CCOC(=O)N(CC[NH3+])C(=S)NCCCc1ccccc1	CCOC(=O)N(CC[NH3+])C(=S)NCCC(c1ccccc1)c1ccccc1	benzene	null
b6c6267c-a3bb-489f-9dd0-0706eae446ef	add	Modify the molecule COC([Si])(CCCC1CC2C=CC1C2)OC by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	COC([Si])(CCCC1CC2C=CC1C2)OC	COC([Si])(CCCC1CC2C=CC1(c1ccccc1)C2)OC	benzene	null
280e395d-6a9b-4890-89cb-c6f21abdb09b	add	Please add a hydroxyl to the molecule CCC(C)COC(=O)OC(C)C(C)OC(=O)C([NH3+])Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1. Please wrap the final SMILES in <smiles>...</smiles>.	CCC(C)COC(=O)OC(C)C(C)OC(=O)C([NH3+])Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1.	CCC(C)COC(=O)OC(C)C(C)OC(=O)C([NH3+])C(O)c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1	hydroxyl	null
0aa7286c-1305-4dc8-9d76-3e6a314b84d8	add	Please add a benzene ring to the molecule CCNC(=NCC(C)(C)[NH+]1CCCCC1)NC1CCN(c2cccs2)CC1. Please wrap the final SMILES in <smiles>...</smiles>.	CCNC(=NCC(C)(C)[NH+]1CCCCC1)NC1CCN(c2cccs2)CC1.	CCNC(=NCC(C)(C)[NH+]1CCCCC1c1ccccc1)NC1CCN(c2cccs2)CC1	benzene	null
91f57e8d-1602-44b2-8276-bf78f2dd94c8	add	Please add a benzene ring to the molecule CCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CC4)C(=O)c4ccc(I)nc4)nc3)cc2n(CCC)c1=O. Please wrap the final SMILES in <smiles>...</smiles>.	CCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CC4)C(=O)c4ccc(I)nc4)nc3)cc2n(CCC)c1=O.	CCCn1c(=O)c2[nH]c(-c3ccc(N(C(=O)c4ccc(I)nc4)C(c4ccccc4)C4CC4)nc3)cc2n(CCC)c1=O	benzene	null
ec7666d0-f129-420d-b762-f76616dd0cfa	add	Please add a benzene ring to the molecule Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1.	Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1	benzene	null
3a4f4788-c293-4bfc-aa81-02544b6cc74b	add	Modify the molecule Cc1cc(C)c(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)c(C)c1 by adding a amine. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1cc(C)c(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)c(C)c1	Cc1cc(CN)cc(C)c1-c1csc(NC(=O)Cc2ccc(F)cc2)n1	amine	null
97fa82a9-4d05-4e02-a493-16e8a7e423c8	add	Please add a hydroxyl to the molecule CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2ccccc2c1=O. Please wrap the final SMILES in <smiles>...</smiles>.	CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2ccccc2c1=O.	CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2cccc(O)c2c1=O	hydroxyl	null
436f2d95-2a94-451a-b8d8-ffa294206501	add	Please add a hydroxyl to the molecule O=C1CC(Nc2cc(F)ccc2[N+](=O)[O-])CN1. Please wrap the final SMILES in <smiles>...</smiles>.	O=C1CC(Nc2cc(F)ccc2[N+](=O)[O-])CN1.	O=C1CC(O)(Nc2cc(F)ccc2[N+](=O)[O-])CN1	hydroxyl	null
310728f2-b304-4476-8337-cc5070ae2022	add	Modify the molecule C1C[NH+](Cc2nnnn2C2CC2)CC2(CC2)CO1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	C1C[NH+](Cc2nnnn2C2CC2)CC2(CC2)CO1	OC1CC12COCC[NH+](Cc1nnnn1C1CC1)C2	hydroxyl	null
4b2cc8b6-50fb-4ae2-a004-ce407977904d	add	Please add a hydroxyl to the molecule CC(C)C(C)n1cncc1C[NH3+]. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)C(C)n1cncc1C[NH3+].	CC(CO)C(C)n1cncc1C[NH3+]	hydroxyl	null
e6e29340-a834-4d26-9017-50b70bb5e677	add	Modify the molecule CCCOc1cccc(C([NH3+])C(=O)NCCCO)c1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CCCOc1cccc(C([NH3+])C(=O)NCCCO)c1	CCCOc1cc(-c2ccccc2)cc(C([NH3+])C(=O)NCCCO)c1	benzene	null
10acc4b2-d5f3-4584-bcb3-f55686a36f83	add	Modify the molecule CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)cc1C(C)(C)C by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)cc1C(C)(C)C	CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)c(-c2ccccc2)c1C(C)(C)C	benzene	null
a80ef6cb-f223-41c1-b785-5f7e3b4273db	add	Modify the molecule Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1 by adding a carboxyl. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1	Cc1ccc(Cl)c(OCn2cc(C(=O)O)c(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1	carboxyl	null
be8f5383-a521-4984-9771-e48bdd48c062	add	Please add a benzene ring to the molecule CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1. Please wrap the final SMILES in <smiles>...</smiles>.	CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1.	CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2-c2ccccc2)cc1	benzene	null
3c84f922-9754-4858-a6ee-31954e4407d5	add	Please add a hydroxyl to the molecule O=C(NC1CC1)c1ccc(C#CCO)c(F)c1. Please wrap the final SMILES in <smiles>...</smiles>.	O=C(NC1CC1)c1ccc(C#CCO)c(F)c1.	O=C(NC1CC1)c1cc(F)c(C#CCO)cc1O	hydroxyl	null
1df50a76-c4a9-40d8-8463-969e4c332b24	add	Modify the molecule CCOc1cc(C=NNc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccccc1 by adding a carboxyl. Please wrap the final SMILES in <smiles>...</smiles>.	CCOc1cc(C=NNc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccccc1	Cc1cc(C)nc(NN=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC(C)C(=O)O)c2)n1	carboxyl	null
8acd0bf3-694a-4330-9292-c8eac2dc852b	add	Modify the molecule COC(=O)CCc1ccc(OCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)cc1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	COC(=O)CCc1ccc(OCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)cc1	COC(=O)CCc1ccc(OCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2-c2ccccc2)cc1	benzene	null
87dbc507-09a8-45a4-8bca-fa65cc7a5638	add	Please add a benzene ring to the molecule COC(=O)c1ccnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1. Please wrap the final SMILES in <smiles>...</smiles>.	COC(=O)c1ccnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1.	COC(=O)c1c(-c2ccccc2)cnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1	benzene	null
f546aff5-be06-49a6-80d2-c060b8d01482	add	Please add a benzene ring to the molecule O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2ccc3ccccc3c2)CC1. Please wrap the final SMILES in <smiles>...</smiles>.	O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2ccc3ccccc3c2)CC1.	O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2cc(-c3ccccc3)c3ccccc3c2)CC1	benzene	null
e1081218-46ca-4c27-8401-85f211be2192	add	Please add a hydroxyl to the molecule CC(C)Nc1cc[nH+]c(C(=O)Nc2c(Cl)cccc2Cl)c1. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)Nc1cc[nH+]c(C(=O)Nc2c(Cl)cccc2Cl)c1.	CC(CO)Nc1cc[nH+]c(C(=O)Nc2c(Cl)cccc2Cl)c1	hydroxyl	null
86223763-69b3-4136-a69a-bf59c1d6ff5f	add	Modify the molecule C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2)SC1=[NH+]c1ccc(F)cc1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2)SC1=[NH+]c1ccc(F)cc1	C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2-c2ccccc2)SC1=[NH+]c1ccc(F)cc1	benzene	null
f1ef4db3-1169-440e-b29b-af06aea6fb1e	add	Modify the molecule Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2)c1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2)c1	Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2-c2ccccc2)c1	benzene	null
aaf5a357-5eeb-41bf-bfd1-00a6ca63affa	add	Modify the molecule O=C([O-])c1ccc(CC(=CCc2ccc(O)cc2)c2ccccc2)cc1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	O=C([O-])c1ccc(CC(=CCc2ccc(O)cc2)c2ccccc2)cc1	O=C([O-])c1ccc(CC(=CCc2ccc(O)cc2)c2ccc(O)cc2)cc1	hydroxyl	null
78969a2f-d943-43d3-a75c-29150fd5a719	add	Modify the molecule Cc1cc(F)cc(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1 by adding a amine. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1cc(F)cc(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1	Cc1cc(F)c(N)c(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1	amine	null
b34312ef-e7ab-4d53-91b7-8bbd120060ae	add	Please add a hydroxyl to the molecule C[NH2+]C(Cc1ccc(F)c(Br)c1)C1CCc2ccccc21. Please wrap the final SMILES in <smiles>...</smiles>.	C[NH2+]C(Cc1ccc(F)c(Br)c1)C1CCc2ccccc21.	C[NH2+]C(Cc1cc(Br)c(F)cc1O)C1CCc2ccccc21	hydroxyl	null
04459a49-140b-4dc3-9e8f-47aee0596eb1	add	Please add a hydroxyl to the molecule O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCCC2)C1. Please wrap the final SMILES in <smiles>...</smiles>.	O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCCC2)C1.	O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCC(O)C2)C1	hydroxyl	null
84bef176-d317-44e1-b451-06fcaf4bd369	add	Modify the molecule O=C1C(=Cc2c(N3CCC4(CC3)OCCO4)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1 by adding a amine. Please wrap the final SMILES in <smiles>...</smiles>.	O=C1C(=Cc2c(N3CCC4(CC3)OCCO4)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1	NC1COC2(CCN(c3nc4ccccn4c(=O)c3C=C3SC(=S)N(Cc4ccc(F)cc4)C3=O)CC2)O1	amine	null
45ea7140-528e-4416-b0db-62c22cb36da5	add	Please add a benzene ring to the molecule CC(C)n1c(=O)c2nscc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)n1c(=O)c2nscc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O.	CC(Cc1ccccc1)n1c(=O)c2nscc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O	benzene	null
5fc1da76-13b9-41c9-b464-62862bafac58	add	Please add a hydroxyl to the molecule C=CCC1CCCC(CC(CCC)OCc2ccccc2)N1C(=O)OC. Please wrap the final SMILES in <smiles>...</smiles>.	C=CCC1CCCC(CC(CCC)OCc2ccccc2)N1C(=O)OC.	C=CCC1CCCC(CC(CCCO)OCc2ccccc2)N1C(=O)OC	hydroxyl	null
d2b03128-3ad7-49f3-8b63-e78f8a68aefb	add	Modify the molecule Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC(C)(C)[NH+]1CCOCC1 by adding a amine. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC(C)(C)[NH+]1CCOCC1	Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC(C)(C)[NH+]1CCOC(N)C1	amine	null
5c7b0ab6-343f-4473-beb0-c87310a3e307	add	Please add a thiol to the molecule CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)ccc21. Please wrap the final SMILES in <smiles>...</smiles>.	CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)ccc21.	CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)c(S)cc21	thiol	null
9af76d1e-e760-4e94-8e24-9b469d78c131	add	Modify the molecule Cc1c(SCCCSc2n[nH]c(N)n2)ccnc1CSc1nc2ccccc2[nH]1 by adding a carboxyl. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1c(SCCCSc2n[nH]c(N)n2)ccnc1CSc1nc2ccccc2[nH]1	Cc1c(SCC(CSc2n[nH]c(N)n2)C(=O)O)ccnc1CSc1nc2ccccc2[nH]1	carboxyl	null
17b17de4-e105-4b97-9062-a8698ede2690	add	Modify the molecule CCN(CC)C(=O)CCNC(=O)NC(CCOC)C(=O)[O-] by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	CCN(CC)C(=O)CCNC(=O)NC(CCOC)C(=O)[O-]	CCN(CC)C(=O)CCNC(=O)NC(O)(CCOC)C(=O)[O-]	hydroxyl	null
13459839-dc9c-408a-b6a5-fbacca8fa9e6	add	Modify the molecule Cc1cnc(Nc2nc(C(F)(F)F)ccc2C(N)=O)s1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1cnc(Nc2nc(C(F)(F)F)ccc2C(N)=O)s1	NC(=O)c1ccc(C(F)(F)F)nc1Nc1ncc(CO)s1	hydroxyl	null
1c228b59-7203-4bfa-a3d4-6e95e1e93a1b	add	Please add a benzene ring to the molecule O=C(Cc1ccc2ccccc2c1)Nc1nc2c(nc1-c1cccs1)-c1ccc(O)cc1CC2. Please wrap the final SMILES in <smiles>...</smiles>.	O=C(Cc1ccc2ccccc2c1)Nc1nc2c(nc1-c1cccs1)-c1ccc(O)cc1CC2.	O=C(Cc1ccc2cc(-c3ccccc3)ccc2c1)Nc1nc2c(nc1-c1cccs1)-c1ccc(O)cc1CC2	benzene	null
66d8cbb8-7fcd-49fc-a0d3-e198e44ed355	add	Please add a benzene ring to the molecule CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1. Please wrap the final SMILES in <smiles>...</smiles>.	CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.	CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)c1	benzene	null
174e5875-87c8-4fbe-8b12-43c6ca350b2e	add	Please add a benzene ring to the molecule C[NH+]=C(NCCCCOCCc1ccccc1)NC1CC[NH+](Cc2ccccc2)C(C)C1. Please wrap the final SMILES in <smiles>...</smiles>.	C[NH+]=C(NCCCCOCCc1ccccc1)NC1CC[NH+](Cc2ccccc2)C(C)C1.	C[NH+]=C(NCCC(COCCc1ccccc1)c1ccccc1)NC1CC[NH+](Cc2ccccc2)C(C)C1	benzene	null
a6d54606-fc0c-434e-97fb-c04d3e3a0f89	add	Please add a aldehyde to the molecule CCCCC(O)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12. Please wrap the final SMILES in <smiles>...</smiles>.	CCCCC(O)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.	CCCCC(O)Cn1nc2c(c1CC=O)-c1sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c1CC2	aldehyde	null
44c9e9be-3851-4f70-a321-dfa041d48d57	add	Modify the molecule CC(C)NC(=O)c1csc(-c2ccccn2)n1 by adding a amine. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)NC(=O)c1csc(-c2ccccn2)n1	CC(CN)NC(=O)c1csc(-c2ccccn2)n1	amine	null
8af1a686-55ff-48b6-9ed3-8e925c885e22	add	Please add a benzene ring to the molecule Cc1nn(C)c(NCc2cccc(OC3CCCCC3)c2)c1[N+](=O)[O-]. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1nn(C)c(NCc2cccc(OC3CCCCC3)c2)c1[N+](=O)[O-].	Cc1nn(C)c(NCc2cccc(OC3CCCC(c4ccccc4)C3)c2)c1[N+](=O)[O-]	benzene	null
3cad382c-df19-4d34-9a63-73e94277069b	add	Modify the molecule Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)on3)cc2)c(C)c1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)on3)cc2)c(C)c1	Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)on3)c(-c3ccccc3)c2)c(C)c1	benzene	null
4e915716-db32-41a6-a81d-b43aee960545	add	Modify the molecule COCCCC(NC(=O)NCC(C)COC)C(=O)[O-] by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	COCCCC(NC(=O)NCC(C)COC)C(=O)[O-]	COCC(C)CNC(=O)NC(CCC(O)OC)C(=O)[O-]	hydroxyl	null
2e2af484-e22b-4485-b892-a553ec7c36f5	add	Please add a hydroxyl to the molecule Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(Cl)c2)cc1. Please wrap the final SMILES in <smiles>...</smiles>.	Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(Cl)c2)cc1.	Cc1ccc(S(=O)(=O)N(c2cccc(Cl)c2)C(O)C(=O)Nc2ccc(C)c(Cl)c2)cc1	hydroxyl	null
1afa3378-22b8-4cd6-9261-4b92e87482fd	add	Please add a benzene ring to the molecule O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CCc1ccccc1. Please wrap the final SMILES in <smiles>...</smiles>.	O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CCc1ccccc1.	O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CCc1cccc(-c2ccccc2)c1	benzene	null
116e6d72-2469-4c18-9388-69e07e7fd7fa	add	Please add a hydroxyl to the molecule CC(C)(C)C=CC1(OCC(=O)[O-])C(C2COC(C)(C)O2)OC2OC(C)(C)OC21. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)(C)C=CC1(OCC(=O)[O-])C(C2COC(C)(C)O2)OC2OC(C)(C)OC21.	CC(C)(C)C=CC1(OCC(=O)[O-])C2OC(C)(C)OC2OC1C1OC(C)(C)OC1O	hydroxyl	null
d8fa23b7-ce3c-4dc9-8cdb-3dac36ccd75b	add	Modify the molecule CCCCCN(c1ncc(N)cn1)C(C)C by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CCCCCN(c1ncc(N)cn1)C(C)C	CCCCCN(c1ncc(N)cn1)C(C)Cc1ccccc1	benzene	null
223945db-ce29-4d2c-bf11-56cc3d6e1d39	add	Please add a benzene ring to the molecule CCCCCCCCCCCCCCCCCCSSN(C)C(=O)O[NH+]=C1SC(C)(C)C(=O)N1C. Please wrap the final SMILES in <smiles>...</smiles>.	CCCCCCCCCCCCCCCCCCSSN(C)C(=O)O[NH+]=C1SC(C)(C)C(=O)N1C.	CCCCCCCCCCCCCCCCCCSSN(Cc1ccccc1)C(=O)O[NH+]=C1SC(C)(C)C(=O)N1C	benzene	null
309b1a3d-8d5e-4979-a731-1a46272a6cca	add	Modify the molecule CCCC1CC([NH2+]CC)CN(C(C)C)C1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CCCC1CC([NH2+]CC)CN(C(C)C)C1	CC[NH2+]C1CC(C(CC)c2ccccc2)CN(C(C)C)C1	benzene	null
945ee77f-8b15-427c-93a3-04829d4ef9bb	add	Please add a benzene ring to the molecule CC(C)(C)[Si](C)(C)OC1CCCC(=C2CCCC(=C3CCCC3)CCC2)CCC1. Please wrap the final SMILES in <smiles>...</smiles>.	CC(C)(C)[Si](C)(C)OC1CCCC(=C2CCCC(=C3CCCC3)CCC2)CCC1.	CC(C)(C)[Si](C)(C)OC1CCCC(=C2CCCC(=C3CCCC3)CC(c3ccccc3)C2)CCC1	benzene	null
2e36010a-cbd1-4986-ad0e-34840c467473	add	Modify the molecule CCOC(=O)C(OC(=O)c1cccc(OC)c1OC)c1ccc(Br)cc1F by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CCOC(=O)C(OC(=O)c1cccc(OC)c1OC)c1ccc(Br)cc1F	COc1cccc(C(=O)OC(C(=O)OC(C)c2ccccc2)c2ccc(Br)cc2F)c1OC	benzene	null
5751ef04-7746-416e-95cc-e58550b8036f	add	Modify the molecule COc1ccccc1C=Cc1ccc2cccc(C(=O)[O-])c2n1 by adding a hydroxyl. Please wrap the final SMILES in <smiles>...</smiles>.	COc1ccccc1C=Cc1ccc2cccc(C(=O)[O-])c2n1	COc1ccc(O)cc1C=Cc1ccc2cccc(C(=O)[O-])c2n1	hydroxyl	null
87184ada-2f20-4da0-bd42-aaf549a66a78	add	Modify the molecule NC(=O)CCSc1nnc(-c2ccc[nH]2)o1 by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	NC(=O)CCSc1nnc(-c2ccc[nH]2)o1	NC(=O)C(CSc1nnc(-c2ccc[nH]2)o1c1ccccc1	benzene	null
46a1f668-bdc2-49c7-aa85-a10fc7f92586	add	Please add a carboxyl to the molecule CCC[NH2+]C(C)c1csc(C(CC)(CC)OCC)n1. Please wrap the final SMILES in <smiles>...</smiles>.	CCC[NH2+]C(C)c1csc(C(CC)(CC)OCC)n1.	CCC[NH2+]C(C)c1csc(C(CC)(OCC)C(C)C(=O)O)n1	carboxyl	null
61718d89-863a-493a-a1ff-521a7ecc02b5	add	Modify the molecule CCOC(=O)COc1ccc(-c2ccc(OCCNC(=O)Cc3ccccc3)c(C(C)C)c2)cc1C(C)C by adding a benzene ring. Please wrap the final SMILES in <smiles>...</smiles>.	CCOC(=O)COc1ccc(-c2ccc(OCCNC(=O)Cc3ccccc3)c(C(C)C)c2)cc1C(C)C	CCOC(=O)COc1ccc(-c2ccc(OCCNC(=O)Cc3ccccc3)c(C(C)C)c2)cc1C(C)Cc1ccccc1	benzene	null
941233fa-b003-48af-8ab9-9ae1132dca97	add	Please add a hydroxyl to the molecule COc1ccc(CCC(=O)N(CCc2ccccc2)CC(=O)[O-])cc1F. Please wrap the final SMILES in <smiles>...</smiles>.	COc1ccc(CCC(=O)N(CCc2ccccc2)CC(=O)[O-])cc1F.	COc1cc(O)c(CCC(=O)N(CCc2ccccc2)CC(=O)[O-])cc1F	hydroxyl	null

End of preview. Expand in Data Studio

YAML Metadata Warning: The task_categories "chemistry" is not in the official list: text-classification, token-classification, table-question-answering, question-answering, zero-shot-classification, translation, summarization, feature-extraction, text-generation, fill-mask, sentence-similarity, text-to-speech, text-to-audio, automatic-speech-recognition, audio-to-audio, audio-classification, audio-text-to-text, voice-activity-detection, depth-estimation, image-classification, object-detection, image-segmentation, text-to-image, image-to-text, image-to-image, image-to-video, unconditional-image-generation, video-classification, reinforcement-learning, robotics, tabular-classification, tabular-regression, tabular-to-text, table-to-text, multiple-choice, text-ranking, text-retrieval, time-series-forecasting, text-to-video, image-text-to-text, image-text-to-image, image-text-to-video, visual-question-answering, document-question-answering, zero-shot-image-classification, graph-ml, mask-generation, zero-shot-object-detection, text-to-3d, image-to-3d, image-feature-extraction, video-text-to-text, keypoint-detection, visual-document-retrieval, any-to-any, video-to-video, other

MolAct-Instruct Dataset

This dataset is used to train MolAct, an Agentic RL framework for molecular editing and optimization.

Description

The dataset is derived from ChemCoTBench. We extracted the source molecules (SMILES) and task specifications (editing instructions or optimization objectives) while removing the intermediate Chain-of-Thought (CoT) reasoning steps to fit the Reinforcement Learning environment.

Stage 1 (Editing): Focuses on functional group addition, deletion, and substitution.
Stage 2 (Optimization): Focuses on multi-objective property optimization (LogP, Solubility, QED, bioactivity targets).

Reference

For more details on the framework and training paradigm, please visit our GitHub repository.

GitHub: https://github.com/little1d/MolAct
ArXiv https://arxiv.org/abs/2512.20135

If you use MolAct in your research, please cite:

@article{molact2025,
  title={MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization},
  author={Zhuo Yang and Yeyun Chen and Jiaqing Xie and Ben Gao and Shuaike Shen and Wanhao Liu and Liujia Yang and Beilun Wang and Tianfan Fu and Yuqiang Li},
  year={2025},
  eprint={2512.20135},
  archivePrefix={arXiv},
  primaryClass={cs.AI},
  url={https://arxiv.org/abs/2512.20135}
}