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O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C\C=C\c2cn[nH]c2)C(=O)N(C\C=C\c2cn[nH]c2)[C@@H]1Cc1ccccc1 |
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OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C1=O |
OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C1=O |
CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CCC2)C(=O)N(CC2CCC2)[C@@H]1Cc1ccccc1 |
OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCO)C1=O |
CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCC)C1=O |
CC(C)=CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C(C)C)C1=O |
CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C(C)C)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1 |
OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCO)C1=O |
CC(C)=CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C1=O |
OC(Br)CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC(O)Br)C1=O |
CS(=O)(=O)CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCO)C1=O |
OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCO)C1=O |
CC(C)=CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C)C1=O |
CC(O)CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(C)O)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CCCC2)C(=O)N(CC=C)[C@@H]1Cc1ccccc1 |
CS(=O)CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCO)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=O)N(CC=C)[C@@H]1Cc1ccccc1 |
OCC(O)CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(O)CO)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CCCC2)C(=O)N(CC2CCCC2)[C@@H]1Cc1ccccc1 |
CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C)C1=O |
CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CCCC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1 |
COC(=O)CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC(O)=O)C1=O |
CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CCCC2)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C)C(=O)N(CC=C)[C@@H]1Cc1ccccc1 |
CCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=O)N(C\C=C\c2ccccc2)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C\C=C\c2ccccc2)C(=O)N(C\C=C\c2ccccc2)[C@@H]1Cc1ccccc1 |
CNC(=O)OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCO)C1=O |
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 |
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CC(C)CCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCC(C)C)C1=O |
COCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCO)C1=O |
CCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCC)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)OCc2cccnc2)C(=O)N(CCCCCNC(=O)OCc2cccnc2)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC=C)C(=O)N(CCCCC=C)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)Oc2ccc(cc2)[N+]([O-])=O)C(=O)N(CCCCCNC(=O)OCc2ccncc2)[C@@H]1Cc1ccccc1 |
CC(C)CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCC(C)C)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC2CO2)C(=O)N(CCCCC2CO2)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2cccc(c2)C(F)(F)F)C(=O)N(CCCCCNC(=O)c2cccc(c2)C(F)(F)F)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)Nc2ccccc2)C(=O)N(CCCCCNC(=O)Nc2ccccc2)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2cccc(F)c2)C(=O)N(CCCCCNC(=O)c2cccc(F)c2)[C@@H]1Cc1ccccc1 |
CC(CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(C)N=O)C1=O)N=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2ccncc2)C(=O)N(CCCCCNC(=O)c2ccncc2)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2ccc(F)cc2)C(=O)N(CCCCCNC(=O)c2ccc(F)cc2)[C@@H]1Cc1ccccc1 |
OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCCl)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2cc(F)cc(F)c2)C(=O)N(CCCCCNC(=O)c2cc(F)cc(F)c2)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC(Br)Br)C(=O)N(CCCCCC(Br)Br)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C\C=C\c2ccccc2O)C(=O)N(C\C=C\c2ccccc2O)[C@@H]1Cc1ccccc1 |
CSCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCO)C1=O |
COC(=O)CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC(=O)OC)C1=O |
CC(C)CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(C)C)C1=O |
CNS(=O)(=O)OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCO)C1=O |
CC(=O)OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCO)C1=O |
OCC1CC1CN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2CO)C1=O |
OCCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCCO)C1=O |
CNC(=O)CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC(=O)NC)C1=O |
CC(C)(C)CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCC(C)(C)C)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CCCCC2)C(=O)N(CC2CCCCC2)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCc2ccccc2)C(=O)N(CCCc2ccccc2)[C@@H]1Cc1ccccc1 |
COCCOCn1cc(\C=C\CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(C\C=C\c3cnn(COCCOC)c3)C2=O)cn1 |
OCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCO)C1=O |
CNC(=O)OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCOC(=O)NC)C1=O |
CC(C)(O)CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(C)(C)O)C1=O |
C\C(=C/CN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(C\C=C(/C)C(O)=O)C1=O)C(O)=O |
CC(C)CN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC(C)C)C1=O |
OCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCO)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2ccccc2)C(=O)N(CCCCCNC(=O)c2ccccc2)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCOC=C)C(=O)N(CCOC=C)[C@@H]1Cc1ccccc1 |
CC(=O)CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(C)=O)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC#N)C(=O)N(CCCCC#N)[C@@H]1Cc1ccccc1 |
CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCc2ccccc2)C1=O |
COCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCOC)C1=O |
CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC)C1=O |
CC(C)CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC(C)C)C1=O |
CNC(=O)OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCOC(=O)NC)C1=O |
CNC(=S)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=S)NC)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C)C(=O)N(CCCN2C(=O)c3ccccc3C2=O)[C@@H]1Cc1ccccc1 |
CC(C)(CO)CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(C)(C)CO)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCC(N=O)c2ccc(F)cc2)C(=O)N(CCCC(N=O)c2ccc(F)cc2)[C@@H]1Cc1ccccc1 |
CNC(=O)OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCOC(C)=O)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)CN2CCOCC2)C(=O)N(CCCCCNC(=O)CN2CCOCC2)[C@@H]1Cc1ccccc1 |
CS(=O)(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNS(C)(=O)=O)C1=O |
CNCC(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)CNC)C1=O |
Cc1ccc(cc1)S(=O)(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNS(=O)(=O)c2ccc(C)cc2)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2ccccc2F)C(=O)N(CCCCCNC(=O)c2ccccc2F)[C@@H]1Cc1ccccc1 |
CCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCC)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=S)Nc2ccccc2)C(=O)N(CCCCCNC(=S)Nc2ccccc2)[C@@H]1Cc1ccccc1 |
CNC(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)NC)C1=O |
CSc1nnc(NCC=CCN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(CC=CCNc3nnc(SC)[nH]3)C2=O)[nH]1 |
COC(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)OC)C1=O |
CC(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(C)=O)C1=O |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C[C@@H]2CC2(c2ccccc2)c2ccccc2)C(=O)N(C[C@@H]2CC2(c2ccccc2)c2ccccc2)[C@@H]1Cc1ccccc1 |
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C[C@@H]2C[C@H]2c2ccccc2)C(=O)N(C[C@H]2C[C@@H]2c2ccccc2)[C@@H]1Cc1ccccc1 |
OCCCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCCCO)C1=O |
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empty or missing yaml metadata in repo card
(https://huggingface.co/docs/hub/datasets-cards)
This is a dataset of chemical SMILES sourced from BindingDB. It is roughly 1.2M SMILES in length. I have only created a 'train' split rather than a 'train' and 'test' split so that it is hopefully easier to do whatever you would like with it. I hope you find this dataset helpful!
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