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 stringclasses 10
values |
|---|---|---|---|---|---|---|
2e03533e-e965-4c43-b659-b7e779013641 | delete | Please remove a hydroxyl from the molecule C[NH+]1CCC23CCCCC2C1Cc1ccc(-c2nnc(C(C)(C)O)s2)cc13.
Please wrap the final SMILES in <smiles>...</smiles>. | C[NH+]1CCC23CCCCC2C1Cc1ccc(-c2nnc(C(C)(C)O)s2)cc13. | CC(C)c1nnc(-c2ccc3c(c2)C24CCCCC2C(C3)[NH+](C)CC4)s1 | null | hydroxyl |
d6fde0b5-2cd0-438a-bd91-8928fbf06289 | delete | Please remove a nitrile from the molecule COC(=O)C1(CC#N)CCN(C(=O)[O-])CC1.
Please wrap the final SMILES in <smiles>...</smiles>. | COC(=O)C1(CC#N)CCN(C(=O)[O-])CC1. | COC(=O)C1(C)CCN(C(=O)[O-])CC1 | null | nitrile |
f89e4482-85c8-49f0-85c4-84ab174eb443 | delete | Please remove a benzene ring from the molecule NC(=O)c1[nH]nc(-c2ccccc2)c1Br.
Please wrap the final SMILES in <smiles>...</smiles>. | NC(=O)c1[nH]nc(-c2ccccc2)c1Br. | NC(=O)c1[nH]ncc1Br | null | benzene |
38c6188e-f3e4-4392-b2d1-cd6bdbd09954 | delete | Modify the molecule CCOc1cc(CO)cc(Br)c1OCCOCC(F)(F)F by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOc1cc(CO)cc(Br)c1OCCOCC(F)(F)F | CCOc1cc(CO)ccc1OCCOCC(F)(F)F | null | halo |
8182da45-4bf2-4540-8a8b-f9d6c629dcc5 | delete | Please remove a benzene ring from the molecule C=CCN(c1ccc(F)cc1C(C)[NH2+]CC)C(C)(C)C.
Please wrap the final SMILES in <smiles>...</smiles>. | C=CCN(c1ccc(F)cc1C(C)[NH2+]CC)C(C)(C)C. | C=CCN(C(C)(C)C)C(C)(F)[NH2+]CC | null | benzene |
126cf91e-6c26-4a07-93e6-5c812224a9dd | delete | Modify the molecule NC(=[NH+]O)c1nccnc1Sc1nc2ccccc2o1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | NC(=[NH+]O)c1nccnc1Sc1nc2ccccc2o1 | [NH+]=C(N)c1nccnc1Sc1nc2ccccc2o1 | null | hydroxyl |
b9476079-7518-4cbe-8007-900657e102c7 | delete | Modify the molecule Cc1ccc(NC(=O)c2cnccc2Cl)cc1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(NC(=O)c2cnccc2Cl)cc1 | Cc1ccc(NC(=O)c2cccnc2)cc1 | null | halo |
fce2c0a5-00d1-4d39-a770-a2a32caaab24 | delete | Please remove a benzene ring from the molecule N#Cc1ccncc1OCCCc1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>. | N#Cc1ccncc1OCCCc1ccccc1. | CCCOc1cnccc1C#N | null | benzene |
64a1f6fa-370b-40f5-8a8e-f48bbb1daf82 | delete | Modify the molecule CC(Sc1ccccc1C(=O)NC1CCC1)C(=O)[O-] by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(Sc1ccccc1C(=O)NC1CCC1)C(=O)[O-] | CC(SC(=O)NC1CCC1)C(=O)[O-] | null | benzene |
7cf42a94-bf5a-44df-b409-d281eee3053a | delete | Modify the molecule C[NH+]1CCC(C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>. | C[NH+]1CCC(C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 | C[NH+]1CCC2C[NH+](C3CCCCC3)CCC2C1 | null | amide |
fba12395-de85-460f-8bf5-76b350679571 | delete | Please remove a halo from the molecule O=C([O-])C1CC1C(=O)NCCCC(F)(F)F.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C([O-])C1CC1C(=O)NCCCC(F)(F)F. | O=C([O-])C1CC1C(=O)NCCCC(F)F | null | halo |
def21d5f-b7fd-4e0b-a81a-ad05497d72fd | delete | Please remove a hydroxyl from the molecule CCC[NH+]=C1NC2C(CC(CO)C(C=O)C2C=O)S1.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC[NH+]=C1NC2C(CC(CO)C(C=O)C2C=O)S1. | CCC[NH+]=C1NC2C(CC(C)C(C=O)C2C=O)S1 | null | hydroxyl |
5269099b-7e30-4010-8cd5-f59131d78bad | delete | Please remove a hydroxyl from the molecule Oc1ccc(Br)cc1C=Nn1c(COc2ccccc2)n[nH]c1=S.
Please wrap the final SMILES in <smiles>...</smiles>. | Oc1ccc(Br)cc1C=Nn1c(COc2ccccc2)n[nH]c1=S. | S=c1[nH]nc(COc2ccccc2)n1N=Cc1cccc(Br)c1 | null | hydroxyl |
68f8f0f4-b12e-4796-bf73-5e8caa913146 | delete | Modify the molecule Cc1ccc(C2CC2B2OC(C)(C)C(C)(C)O2)cc1F by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(C2CC2B2OC(C)(C)C(C)(C)O2)cc1F | Cc1ccc(C2CC2B2OC(C)(C)C(C)(C)O2)cc1 | null | halo |
0d13ab74-1f8e-4f18-b253-59536f2c485c | delete | Please remove a amine from the molecule CC1(CNc2nc3ccc(N)cc3s2)CCCS1.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1(CNc2nc3ccc(N)cc3s2)CCCS1. | CC1(Cc2nc3ccc(N)cc3s2)CCCS1 | null | amine |
8f5fdbe7-6b43-45d8-b32c-790ae1e8d089 | delete | Modify the molecule NC(=O)CCSC(=S)N1CCOCC1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>. | NC(=O)CCSC(=S)N1CCOCC1 | CSC(=S)N1CCOCC1 | null | amide |
cdf9887c-7f0f-4ba1-8179-5ba2ba09ff31 | delete | Please remove a halo from the molecule OCC[NH+]1CCN(c2cc(-c3ccc(F)cc3)nc(-c3cccnc3)n2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>. | OCC[NH+]1CCN(c2cc(-c3ccc(F)cc3)nc(-c3cccnc3)n2)CC1. | OCC[NH+]1CCN(c2cc(-c3ccccc3)nc(-c3cccnc3)n2)CC1 | null | halo |
f0b1bf72-20f2-49ff-ae66-2ee10fe6360f | delete | Please remove a amide from the molecule Cc1cc(C)c(NC(=O)CCc2nc(-c3cccc4ccccc34)no2)c(C)c1.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc(C)c(NC(=O)CCc2nc(-c3cccc4ccccc34)no2)c(C)c1. | Cc1cc(C)c(Cc2nc(-c3cccc4ccccc34)no2)c(C)c1 | null | amide |
d7500d0c-bccd-4ead-b9ef-396a2dccc242 | delete | Modify the molecule C=CC(=O)C1=CCCc2ccc(Br)cc21 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | C=CC(=O)C1=CCCc2ccc(Br)cc21 | C=CC(=O)C1=CCCc2ccccc21 | null | halo |
16197c4f-151b-4a30-bfba-160e72cff2b0 | delete | Please remove a benzene ring from the molecule Cc1cc(C)cc(COC(=O)NNC(=O)Cc2ccccc2)c1.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cc(C)cc(COC(=O)NNC(=O)Cc2ccccc2)c1. | CCCOC(=O)NNC(=O)Cc1ccccc1 | null | benzene |
a4377dd8-3f43-4ef1-b534-549c1a209871 | delete | Modify the molecule O=CC1CCc2nnn(N3CC4(CCN(C(=O)OCc5ccc(OCC(F)(F)F)c(F)c5)CC4)C3)c2C1 by removing a aldehyde.
Please wrap the final SMILES in <smiles>...</smiles>. | O=CC1CCc2nnn(N3CC4(CCN(C(=O)OCc5ccc(OCC(F)(F)F)c(F)c5)CC4)C3)c2C1 | O=C(OCc1ccc(OCC(F)(F)F)c(F)c1)N1CCC2(CC1)CN(n1nnc3c1CCC3)C2 | null | aldehyde |
c53bf407-54fe-4f51-9715-1b13c6986b67 | delete | Modify the molecule Cc1ccc(N=Cc2c(O)[nH]c3ccc(F)cc23)cc1Cl by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(N=Cc2c(O)[nH]c3ccc(F)cc23)cc1Cl | Cc1ccc(N=Cc2c(O)[nH]c3ccc(F)cc23)cc1 | null | halo |
419a4aea-b4d1-4d58-a823-d01094d712af | delete | Please remove a halo from the molecule Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(=O)[O-])c1.
Please wrap the final SMILES in <smiles>...</smiles>. | Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(=O)[O-])c1. | Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3cc(C(F)F)on3)s2)C(=O)[O-])c1 | null | halo |
d58d6b87-3ad4-4548-acee-e54cf0bee4b2 | delete | Please remove a halo from the molecule [NH3+]CCc1c(Cl)cccc1OCOCC1CC1.
Please wrap the final SMILES in <smiles>...</smiles>. | [NH3+]CCc1c(Cl)cccc1OCOCC1CC1. | [NH3+]CCc1ccccc1OCOCC1CC1 | null | halo |
78c28fbb-8a2d-4dc6-89a2-2d97c8e2f88a | delete | Please remove a halo from the molecule N#Cc1nc(-c2ccc(F)cc2)[nH]c1C(N)=O.
Please wrap the final SMILES in <smiles>...</smiles>. | N#Cc1nc(-c2ccc(F)cc2)[nH]c1C(N)=O. | N#Cc1nc(-c2ccccc2)[nH]c1C(N)=O | null | halo |
464fd6a2-98ce-4354-a82a-45f524bbaca6 | delete | Please remove a benzene ring from the molecule C[NH2+]Cc1ccc(OCCOc2ccccc2C(C)(C)C)cc1.
Please wrap the final SMILES in <smiles>...</smiles>. | C[NH2+]Cc1ccc(OCCOc2ccccc2C(C)(C)C)cc1. | C[NH2+]COCCOc1ccccc1C(C)(C)C | null | benzene |
6aac9ebb-fc19-4bc9-92a1-f96b75534173 | delete | Please remove a amine from the molecule O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])c(C=Nc3ccc(Nc4nc(O)nc(Nc5ccc(N=Nc6ccc7c(S(=O)(=O)[O-])cccc7c6S(=O)(=O)[O-])cc5)n4)cc3)ccc12.
Please wrap the final SMILES in <smiles>...</smiles>. | O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])c(C=Nc3ccc(Nc4nc(O)nc(Nc5ccc(N=Nc6ccc7c(S(=O)(=O)[O-])cccc7c6S(=O)(=O)[O-])cc5)n4)cc3)ccc12. | O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])c(C=Nc3ccc(Nc4nc(O)nc(-c5ccc(N=Nc6ccc7c(S(=O)(=O)[O-])cccc7c6S(=O)(=O)[O-])cc5)n4)cc3)ccc12 | null | amine |
ffe6b512-c78f-4c46-b067-d65f4523d198 | delete | Please remove a benzene ring from the molecule CC(C)NC(=O)NS(=O)(=O)c1ccc(CSc2[nH+]cc(C(C)(C)c3ccc(F)c(F)c3)n2-c2ccc(F)cc2)c(Cl)c1.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)NC(=O)NS(=O)(=O)c1ccc(CSc2[nH+]cc(C(C)(C)c3ccc(F)c(F)c3)n2-c2ccc(F)cc2)c(Cl)c1. | CC(C)NC(=O)NS(=O)(=O)c1ccc(CSc2[nH+]cc(C(C)(C)c3ccc(F)c(F)c3)n2F)c(Cl)c1 | null | benzene |
9f197c70-e4bd-426f-a204-2cf040cc6d39 | delete | Modify the molecule CC(C)Oc1cccc(C[NH2+]C(C)(C)C(N)=O)c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)Oc1cccc(C[NH2+]C(C)(C)C(N)=O)c1 | CC(C)OC[NH2+]C(C)(C)C(N)=O | null | benzene |
741cb194-50af-4a58-aea2-06364f7f860b | delete | Modify the molecule CCCCCCCCCCCCNc1nc(NCCN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(CCNc2nc(NCCCCCCCCCCCC)nc(N(CCCCCCCC)CCCCCCCC)n2)C6=O)nc(N(CCCCCCCC)CCCCCCCC)n1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCCCCCCCCCCNc1nc(NCCN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(CCNc2nc(NCCCCCCCCCCCC)nc(N(CCCCCCCC)CCCCCCCC)n2)C6=O)nc(N(CCCCCCCC)CCCCCCCC)n1 | CCCCCCCCCCCCNc1nc(NCCN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(CCNc2nc(CCCCCCCCCCCC)nc(N(CCCCCCCC)CCCCCCCC)n2)C6=O)nc(N(CCCCCCCC)CCCCCCCC)n1 | null | amine |
b097241c-4a74-4ea4-a49a-426eb910107d | delete | Please remove a amine from the molecule CC[NH+]=C(N)NC1CCCC1.
Please wrap the final SMILES in <smiles>...</smiles>. | CC[NH+]=C(N)NC1CCCC1. | CCC(N)NC1CCCC1 | null | amine |
6bdb47f2-92a3-4906-8f81-18c1c3640617 | delete | Please remove a amine from the molecule CC(O)CCC(=O)N1C(=O)c2cccc(N)c2C1=O.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(O)CCC(=O)N1C(=O)c2cccc(N)c2C1=O. | CC(O)CCC(=O)N1C(=O)c2ccccc2C1=O | null | amine |
1d1a1e3d-8bff-4438-bf69-0cb0db08f557 | delete | Please remove a amide from the molecule C=CCNC(=O)CCc1sc(C)nc1-c1cccs1.
Please wrap the final SMILES in <smiles>...</smiles>. | C=CCNC(=O)CCc1sc(C)nc1-c1cccs1. | C=CCCc1sc(C)nc1-c1cccs1 | null | amide |
ca11c456-8cba-4b18-9c0f-2bd322c6ad24 | delete | Modify the molecule [NH3+]C1CC2CCC(C1)N2S(=O)(=O)c1ccc(Br)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | [NH3+]C1CC2CCC(C1)N2S(=O)(=O)c1ccc(Br)cc1 | [NH3+]C1CC2CCC(C1)N2S(=O)(=O)Br | null | benzene |
0b1e23cd-a6dc-4f7c-832c-be059c3542f0 | delete | Modify the molecule [C-]#[N+]C(=Cc1ccc(OC)cc1)C(=O)OCCCCCCCCCC by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | [C-]#[N+]C(=Cc1ccc(OC)cc1)C(=O)OCCCCCCCCCC | [C-]#[N+]C(=CH)C(=O)OCCCCCCCCCC | null | benzene |
adf7b772-280a-4b8a-ac45-536318b923aa | delete | Please remove a benzene ring from the molecule CCCCOC(=O)P(C(=O)OCC)c1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCCOC(=O)P(C(=O)OCC)c1ccccc1. | CCCCOC(=O)PC(=O)OCC | null | benzene |
fb39d0d9-5cf3-427e-ad7b-6d330eb6ba0b | delete | Modify the molecule CCNc1nc(NCc2ccccc2)c2ncn(-c3ccccc3)c2n1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>. | CCNc1nc(NCc2ccccc2)c2ncn(-c3ccccc3)c2n1 | CCc1nc(NCc2ccccc2)c2ncn(-c3ccccc3)c2n1 | null | amine |
4755bfaa-aa38-4186-ab78-1fcd282937ad | delete | Please remove a benzene ring from the molecule COCC(=O)N(CCC(=O)[O-])c1cccc(C(=O)[O-])c1.
Please wrap the final SMILES in <smiles>...</smiles>. | COCC(=O)N(CCC(=O)[O-])c1cccc(C(=O)[O-])c1. | COCC(=O)N(CCC(=O)[O-])C(=O)[O-] | null | benzene |
4768a5e3-5fd4-4e02-a767-8fbfabf3e2c8 | delete | Modify the molecule CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)C1C(=O)c1ccccc1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)C1C(=O)c1ccccc1 | CCC(C(=O)c1ccccc1)C(C)C(=O)NCc1ccccc1 | null | amide |
32c081ac-f1ae-49be-a5e4-6ba5a6914f93 | delete | Modify the molecule Cc1cccc(NC(=O)c2c(NC(=O)CN3CC[NH2+]CC3)sc3c2CCCC3)c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cccc(NC(=O)c2c(NC(=O)CN3CC[NH2+]CC3)sc3c2CCCC3)c1 | CNC(=O)c1c(NC(=O)CN2CC[NH2+]CC2)sc2c1CCCC2 | null | benzene |
ecd1bf31-6282-46a0-8b4e-17984ecbe248 | delete | Please remove a benzene ring from the molecule COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=C(C)c2cccc3ccccc23)c1.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=C(C)c2cccc3ccccc23)c1. | COc1ccccc1NS(=O)(=O)C(=O)NN=C(C)c1cccc2ccccc12 | null | benzene |
557f14c8-5a22-4ca0-851e-d928afbaacfe | delete | Modify the molecule C[NH2+]C(c1cnn(C)c1)C(C)(C)c1ccccc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | C[NH2+]C(c1cnn(C)c1)C(C)(C)c1ccccc1 | C[NH2+]C(c1cnn(C)c1)C(C)C | null | benzene |
e562bb4d-e01f-4924-9acf-6924735d2bbb | delete | Modify the molecule C[Si](C)(c1ccccc1)N1Cc2ccccc2-c2ccccc21 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | C[Si](C)(c1ccccc1)N1Cc2ccccc2-c2ccccc21 | C[Si](C)N1Cc2ccccc2-c2ccccc21 | null | benzene |
b608055b-997b-417e-9d07-07a7688a74be | delete | Please remove a amine from the molecule COC(=O)NC1CC[NH+](Cc2cccc(N)c2)C1.
Please wrap the final SMILES in <smiles>...</smiles>. | COC(=O)NC1CC[NH+](Cc2cccc(N)c2)C1. | COC(=O)NC1CC[NH+](Cc2ccccc2)C1 | null | amine |
53a58e21-8b51-4b39-b6dd-a3b6fe515f1d | delete | Modify the molecule CC(C)C[NH2+]Cc1ccc(OCCn2cccn2)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)C[NH2+]Cc1ccc(OCCn2cccn2)cc1 | CC(C)C[NH2+]COCCn1cccn1 | null | benzene |
be4f707f-b099-4174-b62c-52829a2362e6 | delete | Modify the molecule CC(=O)c1ccccc1NC1=C(Cl)C(=O)N(c2ccc(C)cc2)C1=O by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(=O)c1ccccc1NC1=C(Cl)C(=O)N(c2ccc(C)cc2)C1=O | CC(=O)c1ccccc1N(c1ccc(C)cc1)C(Cl)C=O | null | amide |
8617eb83-9dac-4a01-9128-c0445adf5ba8 | delete | Modify the molecule COCCn1cc(C)sc1=NC(=O)C12CC3CC(CC(O)(C3)C1)C2 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | COCCn1cc(C)sc1=NC(=O)C12CC3CC(CC(O)(C3)C1)C2 | COCCn1cc(C)sc1=NC(=O)C12CC3CC(CC(C3)C1)C2 | null | hydroxyl |
6cdb7b10-ce1a-4ce0-b419-8155735dd3f9 | delete | Please remove a amine from the molecule CCOCCCNC(=S)NCCc1nccs1.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOCCCNC(=S)NCCc1nccs1. | CCOCCCNC(=S)CCc1nccs1 | null | amine |
da51774e-9d2a-4999-8d57-cc90006d0a39 | delete | Modify the molecule COc1ccc(NC(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC(F)F by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1ccc(NC(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC(F)F | COc1ccc(Cc2nc(=O)c3ccccc3[nH]2)cc1OC(F)F | null | amide |
f3d81d57-2a6e-4730-85a7-74f02caf1c8e | delete | Please remove a halo from the molecule CC1CC(N(C)c2nc(Br)cs2)C(C)O1.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1CC(N(C)c2nc(Br)cs2)C(C)O1. | CC1CC(N(C)c2nccs2)C(C)O1 | null | halo |
d745e41c-fd76-4dac-9fb3-8c6c51ce787d | delete | Modify the molecule CC1(C)CC(=O)c2c([nH]c(-c3ccnc(NC4CCC4)c3)c2Nc2ccccc2)C1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1(C)CC(=O)c2c([nH]c(-c3ccnc(NC4CCC4)c3)c2Nc2ccccc2)C1 | CC1(C)CC(=O)c2c([nH]c(-c3ccnc(C4CCC4)c3)c2Nc2ccccc2)C1 | null | amine |
bd890b40-3d5a-41ea-ab36-b103b26ca7a0 | delete | Modify the molecule CCC(=O)CCc1cccc(-c2ccc(O)c3c2CC2CC4C([NH+](C)C)C(=O)C(C(N)=O)=C([O-])C4(O)C(=O)C2=C3[O-])c1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC(=O)CCc1cccc(-c2ccc(O)c3c2CC2CC4C([NH+](C)C)C(=O)C(C(N)=O)=C([O-])C4(O)C(=O)C2=C3[O-])c1 | CCC(=O)CCc1cccc(-c2ccc(O)c3c2CC2CC4C([NH+](C)C)C(=O)C([O-])C4(O)C(=O)C2=C3[O-])c1 | null | amide |
3c011c94-71e3-43f6-a6ac-96239d64da96 | delete | Modify the molecule O=C(NCc1nn[n-]n1)c1ccc(F)cc1Cl by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(NCc1nn[n-]n1)c1ccc(F)cc1Cl | O=C(NCc1nn[n-]n1)c1ccccc1Cl | null | halo |
f97b8d99-8d0f-416c-95cf-baf36668b009 | delete | Please remove a amine from the molecule CN(Cc1ccco1)c1cc(C(=O)[O-])ccc1N.
Please wrap the final SMILES in <smiles>...</smiles>. | CN(Cc1ccco1)c1cc(C(=O)[O-])ccc1N. | CN(Cc1ccco1)c1cccc(C(=O)[O-])c1 | null | amine |
b07c8ce1-003b-4f64-a09b-7b4422cbce39 | delete | Please remove a benzene ring from the molecule CCCCc1ccc(C(NC(=O)COc2ccc(OC)cc2)c2cccs2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCCc1ccc(C(NC(=O)COc2ccc(OC)cc2)c2cccs2)cc1. | CCCCC(NC(=O)COc1ccc(OC)cc1)c1cccs1 | null | benzene |
f10cd33c-0394-4bfd-93ad-2d863f0e721f | delete | Please remove a halo from the molecule COc1ccc(NC(=O)N(C)CCOc2ccccc2F)cc1.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1ccc(NC(=O)N(C)CCOc2ccccc2F)cc1. | COc1ccc(NC(=O)N(C)CCOc2ccccc2)cc1 | null | halo |
bf03f90f-8e1a-435b-b0f3-a766dabab23c | delete | Modify the molecule CCc1oc2nc(-c3ccsc3)nn2c1C(=O)NCc1ccccc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | CCc1oc2nc(-c3ccsc3)nn2c1C(=O)NCc1ccccc1 | CCc1oc2nc(-c3ccsc3)nn2c1C(=O)NC | null | benzene |
936183a2-3073-478d-8ce7-949700fd485d | delete | Please remove a halo from the molecule CC(C)COC(=O)NCCc1cccc(F)c1.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)COC(=O)NCCc1cccc(F)c1. | CC(C)COC(=O)NCCc1ccccc1 | null | halo |
d4433e1d-d4ec-4ab9-8696-81bf16c263c0 | delete | Modify the molecule O=c1[nH]c2ccc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)cc2[nH]1 by removing a halo.
Please wrap the final SMILES in <smiles>...</smiles>. | O=c1[nH]c2ccc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)cc2[nH]1 | O=c1[nH]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[nH]1 | null | halo |
25d22ba4-5c4e-4819-ae53-c3511a286b35 | delete | Modify the molecule Cc1ccc(CC2c3ccccc3Sc3ccccc32)cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1ccc(CC2c3ccccc3Sc3ccccc32)cc1 | CCC1c2ccccc2Sc2ccccc21 | null | benzene |
323f6a40-499f-4ea0-b822-3907805f3914 | delete | Modify the molecule CC1(c2ccccc2)OOC(C)(C2CC3CCCC(C3)C2)O1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1(c2ccccc2)OOC(C)(C2CC3CCCC(C3)C2)O1 | CC1OOC(C)(C2CC3CCCC(C3)C2)O1 | null | benzene |
e3c8153c-6672-4b45-92d3-7a3f2e0ff796 | delete | Modify the molecule CC1(c2cc(CCO)cc(C(c3cc(CCO)cc(C4(C)CCCCC4)c3O)C3CCSC3)c2O)CCCCC1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1(c2cc(CCO)cc(C(c3cc(CCO)cc(C4(C)CCCCC4)c3O)C3CCSC3)c2O)CCCCC1 | CC1(c2cc(CCO)cc(C(c3cc(CCO)cc(C4(C)CCCCC4)c3)C3CCSC3)c2)CCCCC1 | null | hydroxyl |
671e6bc7-7f1d-42c2-98e4-11cdd7975b87 | delete | Please remove a amide from the molecule CCCC(=O)Nc1ccc(C(=O)OCC)cc1.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCC(=O)Nc1ccc(C(=O)OCC)cc1. | CCOC(=O)c1ccc(CC)cc1 | null | amide |
f6157466-77b9-41ce-85cf-b1d9d1263371 | delete | Please remove a amine from the molecule CNc1cc(Sc2n[nH]c(=O)n2C)nc(SC)n1.
Please wrap the final SMILES in <smiles>...</smiles>. | CNc1cc(Sc2n[nH]c(=O)n2C)nc(SC)n1. | CSc1nc(C)cc(Sc2n[nH]c(=O)n2C)n1 | null | amine |
5c6ed796-3e31-4202-b3a1-7ad8c84c582e | delete | Please remove a amine from the molecule Fc1ccc(NCc2cc(Br)c(Br)o2)c(I)c1.
Please wrap the final SMILES in <smiles>...</smiles>. | Fc1ccc(NCc2cc(Br)c(Br)o2)c(I)c1. | Fc1ccc(Cc2cc(Br)c(Br)o2)c(I)c1 | null | amine |
876f9ea7-456b-414c-b058-e7089e90ece5 | delete | Please remove a amide from the molecule CCCc1cc(=O)nc(SCc2csc(N(C(C)=O)c3ccc(CC)cc3)n2)[nH]1.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCc1cc(=O)nc(SCc2csc(N(C(C)=O)c3ccc(CC)cc3)n2)[nH]1. | CCCc1cc(=O)nc(SCc2csc(-c3ccc(CC)cc3)n2)[nH]1 | null | amide |
4408b57b-5599-48ce-8982-b0c83cc0753f | delete | Please remove a halo from the molecule CC1C[NH2+]C(C2CC2)CN1C(C)CC(F)(F)F.
Please wrap the final SMILES in <smiles>...</smiles>. | CC1C[NH2+]C(C2CC2)CN1C(C)CC(F)(F)F. | CC1C[NH2+]C(C2CC2)CN1C(C)CC(F)F | null | halo |
1c446e4f-300d-45b4-a5cf-7b5eedf3145b | delete | Please remove a halo from the molecule O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2cscn2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2cscn2)CC1. | O=C(c1ccccc1)N1CCN(C(=O)c2cscn2)CC1 | null | halo |
a930e823-6396-4cad-92c2-091d326e6359 | delete | Modify the molecule CCC1OC(=O)N=C(c2ccccc2)S1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC1OC(=O)N=C(c2ccccc2)S1 | CCC1OC(=O)N=CS1 | null | benzene |
801b05f6-968a-4228-bc8d-b0b70675e176 | delete | Modify the molecule COc1ccc2cc(CNC(=O)Cn3nc4ccccn4c3=O)ccc2c1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1ccc2cc(CNC(=O)Cn3nc4ccccn4c3=O)ccc2c1 | COc1ccc2cc(Cn3nc4ccccn4c3=O)ccc2c1 | null | amide |
93f89de8-42db-447c-bb80-4fde29ad0c19 | delete | Please remove a benzene ring from the molecule COc1cc(C)c(B(C[Si](C)(C)C)c2c(C)cc(OC)cc2C)c(C)c1.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1cc(C)c(B(C[Si](C)(C)C)c2c(C)cc(OC)cc2C)c(C)c1. | COCCB(C[Si](C)(C)C)c1c(C)cc(OC)cc1C | null | benzene |
f6c145ee-ef9c-489d-bb21-8dc23978dbd4 | delete | Modify the molecule Cc1cccc(CC(=O)N(C)C(CO)C(=O)[O-])c1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cccc(CC(=O)N(C)C(CO)C(=O)[O-])c1 | CCC(=O)N(C)C(CO)C(=O)[O-] | null | benzene |
38038977-5362-4a2f-a870-3d7d4176724f | delete | Modify the molecule CN(Cc1ccccc1OC(F)(F)F)C(=O)c1sccc1S(=O)(=O)N1CCSCC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | CN(Cc1ccccc1OC(F)(F)F)C(=O)c1sccc1S(=O)(=O)N1CCSCC1 | CN(COC(F)(F)F)C(=O)c1sccc1S(=O)(=O)N1CCSCC1 | null | benzene |
d25b2704-cbc7-4572-93f5-14fb1e5c043b | delete | Please remove a amide from the molecule CCC(=O)N1CCCC(O)(c2nc(C)c(CCOc3ccc(OC)cc3)s2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC(=O)N1CCCC(O)(c2nc(C)c(CCOc3ccc(OC)cc3)s2)CC1. | COc1ccc(OCCc2sc(C3(O)CCCC(C)C3)nc2C)cc1 | null | amide |
9a391802-b823-40e1-b176-0891e63da224 | delete | Please remove a benzene ring from the molecule CC(=Nc1ccccc1)C(=NNc1ccc(C)cc1)C(=O)c1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(=Nc1ccccc1)C(=NNc1ccc(C)cc1)C(=O)c1ccccc1. | CC(=Nc1ccccc1)C(C=O)=NNc1ccc(C)cc1 | null | benzene |
3f68cd40-4283-4eec-8cf2-58408508eee7 | delete | Modify the molecule [NH3+]CCNC(=O)C1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>. | [NH3+]CCNC(=O)C1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1 | [NH3+]CCNC(=O)C1CCCC1Cn1cnc2ccccc2c1=O | null | amide |
3e7d4c1e-0849-4eb6-b3dd-bde2130a0d17 | delete | Modify the molecule C[NH2+]C1CCCC1(O)c1cccc(Cl)c1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | C[NH2+]C1CCCC1(O)c1cccc(Cl)c1 | C[NH2+]C1CCCC1c1cccc(Cl)c1 | null | hydroxyl |
0ff0bea4-7ac3-4510-b126-5cf6ef8cecc0 | delete | Please remove a amide from the molecule CCCc1ccc(S(=O)(=O)N2CCCN(C(=O)CC)CC2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCc1ccc(S(=O)(=O)N2CCCN(C(=O)CC)CC2)cc1. | CCCc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1 | null | amide |
f8c0f2de-fcdf-4361-9893-0a983ef2c823 | delete | Please remove a benzene ring from the molecule [NH3+]CC#Cc1cccc(CNS(=O)(=O)N2CCCC2)c1.
Please wrap the final SMILES in <smiles>...</smiles>. | [NH3+]CC#Cc1cccc(CNS(=O)(=O)N2CCCC2)c1. | [NH3+]CC#CCNS(=O)(=O)N1CCCC1 | null | benzene |
a0a0d182-c614-4a54-9d05-7fc4cb856795 | delete | Please remove a benzene ring from the molecule C=CCn1c(=NS(=O)(=O)c2ccc(OC)cc2)sc2cc(OCC)ccc21.
Please wrap the final SMILES in <smiles>...</smiles>. | C=CCn1c(=NS(=O)(=O)c2ccc(OC)cc2)sc2cc(OCC)ccc21. | C=CCn1c(=NS(=O)(=O)OC)sc2cc(OCC)ccc21 | null | benzene |
13bc1285-13ee-4664-8da7-e49e87e629d9 | delete | Modify the molecule CCN(N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | CCN(N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1 | CCN(N1CC[NH2+]CC1)[SH](=O)=O | null | benzene |
c6f833a3-ed85-408e-933e-3a0b434ab822 | delete | Modify the molecule CC(C)(C)C(NC(=O)c1nn(Cc2ccc(C#N)cc2F)c2ccccc12)C(=O)NCCNC(=O)C1CC1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)(C)C(NC(=O)c1nn(Cc2ccc(C#N)cc2F)c2ccccc12)C(=O)NCCNC(=O)C1CC1 | CC(C)(C)C(NC(=O)c1nn(C(F)C#N)c2ccccc12)C(=O)NCCNC(=O)C1CC1 | null | benzene |
d0c1d779-a46b-40fe-9e42-eb1c998c8699 | delete | Please remove a halo from the molecule CC=C(C=C(CCC(F)(F)F)C(F)(F)F)C[NH+](C1CC(CC)N(c2nc(N3CCC(C(=O)OCC)CC3)ncc2Cl)C1)C1N=CC(N2CCOC2=O)=CN1.
Please wrap the final SMILES in <smiles>...</smiles>. | CC=C(C=C(CCC(F)(F)F)C(F)(F)F)C[NH+](C1CC(CC)N(c2nc(N3CCC(C(=O)OCC)CC3)ncc2Cl)C1)C1N=CC(N2CCOC2=O)=CN1. | CC=C(C=C(CCC(F)F)C(F)(F)F)C[NH+](C1CC(CC)N(c2nc(N3CCC(C(=O)OCC)CC3)ncc2Cl)C1)C1N=CC(N2CCOC2=O)=CN1 | null | halo |
ec8859ea-b266-413a-8bd1-b7b2a2bff5f4 | delete | Modify the molecule Cc1cccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c1C by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | Cc1cccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c1C | CN(C)C(=O)CSCc1cc(=O)n2ccsc2n1 | null | benzene |
e979cf3b-311a-4ecc-b4b2-1874cfe7533c | delete | Modify the molecule CN(C)C(=O)c1ccc(N)cc1N1CCn2cnnc2C1 by removing a amide.
Please wrap the final SMILES in <smiles>...</smiles>. | CN(C)C(=O)c1ccc(N)cc1N1CCn2cnnc2C1 | CCc1(N2CCn3cnnc3C2)cc(N)cc1 | null | amide |
36a6cdf0-d948-4670-aaf5-202d5b57b232 | delete | Modify the molecule CCOC(=O)C(=O)C=C(O)c1ccc([N+](=O)[O-])cc1 by removing a benzene ring.
Please wrap the final SMILES in <smiles>...</smiles>. | CCOC(=O)C(=O)C=C(O)c1ccc([N+](=O)[O-])cc1 | CCOC(=O)C(=O)C=C(O)[N+](=O)[O-] | null | benzene |
550d22a1-d217-41bd-98a2-93fcccb3271b | delete | Modify the molecule O=C(c1ncccc1O)N1CCS(=O)CC1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | O=C(c1ncccc1O)N1CCS(=O)CC1 | O=C(c1ccccn1)N1CCS(=O)CC1 | null | hydroxyl |
23105a3a-f4d7-4101-bea3-d417ae029111 | delete | Please remove a halo from the molecule C=NOc1ccnc(Cl)n1.
Please wrap the final SMILES in <smiles>...</smiles>. | C=NOc1ccnc(Cl)n1. | C=NOc1ccncn1 | null | halo |
7cfa6d2b-c607-4926-a3c2-3edd9bc58263 | delete | Modify the molecule CCNC(=[NH+]CCCOCC(C)C)N(C)Cc1cccn1C by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>. | CCNC(=[NH+]CCCOCC(C)C)N(C)Cc1cccn1C | CCNC(CCCOCC(C)C)N(C)Cc1cccn1C | null | amine |
de9cd142-579a-4139-92d2-e05793506190 | delete | Please remove a amide from the molecule CC(C(=O)NC1CCCCC1)[NH+]1CCCN(C(=O)CCc2ccccc2)CC1.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C(=O)NC1CCCCC1)[NH+]1CCCN(C(=O)CCc2ccccc2)CC1. | CC(C(=O)NC1CCCCC1)[NH+]1CCCN(CCc2ccccc2)CC1 | null | amide |
47adf1c9-f19d-4a5c-bbd4-0e75d96fb49d | delete | Modify the molecule CCCN1c2ccccc2NCC12CCCCCC2 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCN1c2ccccc2NCC12CCCCCC2 | CCCN1c2ccccc2CC12CCCCCC2 | null | amine |
833df3e9-06a6-4029-af78-653f023803de | delete | Modify the molecule CC(=O)Nc1ccc(C2=C(Nc3ccc(OC(C)C)cc3)C(=O)N(CCOC(C)C)C2=O)cc1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(=O)Nc1ccc(C2=C(Nc3ccc(OC(C)C)cc3)C(=O)N(CCOC(C)C)C2=O)cc1 | CC(=O)Nc1ccc(C2=C(c3ccc(OC(C)C)cc3)C(=O)N(CCOC(C)C)C2=O)cc1 | null | amine |
70d2ffab-3b46-4efb-b5e7-4cbd6c28ce86 | delete | Please remove a amine from the molecule CCCNc1nc(C)cc(N2CCC3CCCCC3C2)n1.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCNc1nc(C)cc(N2CCC3CCCCC3C2)n1. | CCCc1nc(C)cc(N2CCC3CCCCC3C2)n1 | null | amine |
912c889b-9889-4356-a158-4183d27f8425 | delete | Modify the molecule NC(Cc1ccc(O)cc1)C1NCCC(C(=O)[O-])[NH2+]1 by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>. | NC(Cc1ccc(O)cc1)C1NCCC(C(=O)[O-])[NH2+]1 | NC(Cc1ccc(O)cc1)C1CCC(C(=O)[O-])[NH2+]1 | null | amine |
6e9c3af3-6d42-4992-9e5b-6292067e5a5a | delete | Modify the molecule CCC(=O)N1c2ccccc2C=CC1CNS(C)(=O)=O by removing a amine.
Please wrap the final SMILES in <smiles>...</smiles>. | CCC(=O)N1c2ccccc2C=CC1CNS(C)(=O)=O | CCC(=O)N1c2ccccc2C=CC1CS(C)(=O)=O | null | amine |
be9cbd27-93ac-41a4-8ab6-1e8c47f66907 | delete | Please remove a hydroxyl from the molecule CCCCOCC(O)C[NH2+]CCn1cc(C)cn1.
Please wrap the final SMILES in <smiles>...</smiles>. | CCCCOCC(O)C[NH2+]CCn1cc(C)cn1. | CCCCOCCC[NH2+]CCn1cc(C)cn1 | null | hydroxyl |
ee0f6412-fd35-4ba7-9d41-b7f9f7d5a38e | delete | Modify the molecule CC(C)(C)[Si](C)(C)OC1CC(=O)CC(O)C1 by removing a hydroxyl.
Please wrap the final SMILES in <smiles>...</smiles>. | CC(C)(C)[Si](C)(C)OC1CC(=O)CC(O)C1 | CC(C)(C)[Si](C)(C)OC1CCCC(=O)C1 | null | hydroxyl |
0a39d042-6f8a-4098-8c04-6d74bc8431d9 | delete | Please remove a hydroxyl from the molecule OC(CCCOc1ccc(Br)cc1)c1ccccc1.
Please wrap the final SMILES in <smiles>...</smiles>. | OC(CCCOc1ccc(Br)cc1)c1ccccc1. | Brc1ccc(OCCCCc2ccccc2)cc1 | null | hydroxyl |
4e9cfb7e-70d3-4906-89f9-73105aeeba4a | delete | Please remove a halo from the molecule COc1ccc(Oc2ccc(N3CC(C(=O)OCC(=O)Nc4ccccc4Cl)CC3=O)cc2)cc1.
Please wrap the final SMILES in <smiles>...</smiles>. | COc1ccc(Oc2ccc(N3CC(C(=O)OCC(=O)Nc4ccccc4Cl)CC3=O)cc2)cc1. | COc1ccc(Oc2ccc(N3CC(C(=O)OCC(=O)Nc4ccccc4)CC3=O)cc2)cc1 | null | halo |
d359d051-11f7-41e0-a5c6-7a99be67c1c2 | delete | Please remove a hydroxyl from the molecule O=[N+]([O-])CC(O)c1c[nH+]c(-c2nc3ccccc3n2CCO)[nH]1.
Please wrap the final SMILES in <smiles>...</smiles>. | O=[N+]([O-])CC(O)c1c[nH+]c(-c2nc3ccccc3n2CCO)[nH]1. | CCn1c(-c2[nH]c(C(O)C[N+](=O)[O-])c[nH+]2)nc2ccccc21 | null | hydroxyl |
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