data_idx int64 0 99 | step_idx int64 0 20 | smiles stringlengths 2 4.97k |
|---|---|---|
57 | 3 | C=C(C=C(C)OC(F)N(C)C)CC(=CC=CCN=CC)CCC |
57 | 4 | C=C(C=C(C)OC(F)N(C)C)CC(=CC=CCN=CC)CCC |
57 | 5 | C=C(C=C(C)OC(F)N(C)C)CC(=CC=CCN=CC)CCC |
57 | 6 | C=C(C=C(C)OC(F)N(C)C)CC(=CC=CCN=CC)CCC |
57 | 7 | C=C(C=C(C)OC(F)N(C)C)CC(=CC=CCN=CC)CCC |
57 | 8 | C=C(C=C(C)OC(F)N(C)C)CC(=CC=CCN=CC)CCC |
57 | 9 | CC=NCC=CC=C(CCC)CN(C)C=C(C)OC(F)N(C)C |
57 | 10 | CC=NCC=CC=C(CCC)CN(C)C=C(C)OC(F)N(C)C |
57 | 11 | CC=NCC=CC=C(CCC)CN(C)C=C(C)OC(F)N(C)C |
57 | 12 | CC=NCC=CC=C(CCC)CN(C)C=C(C)OC(F)N(C)C |
57 | 13 | CC=NCC=CC=C(CCC)CN(C)C=C(C)OC(F)N(C)C |
57 | 14 | CC=NCC=CC=C(CCC)CN(C)C=C(C)OC(F)N(C)C |
57 | 15 | CC=NCC=CC=C(CCC)CN(C)C=C(C)OC(F)N(C)C |
57 | 16 | CC=NCC=CC=C(CCC)CN(C)C=C(C)OC(F)N(C)C |
57 | 17 | CC=NCC=CC=C(C=[N+](C)C=C(C)OC(F)N(C)C)CCC |
57 | 18 | CC=NCC=CC=C(C=[N+](C)C=C(C)OC(F)N(C)C)CCC |
57 | 19 | CC=NCC=CC=C(C=[N+](C)C=C(C)OC(F)N(C)C)CCC |
57 | 20 | CC=NCC=CC=C(C=[N+](C)C=C(C)OC(F)N(C)C)CCC |
58 | 0 | CCC(CCO)CC1=C(C(C)=O)C2(CC23C=CC=C3CF)OC(=O)CC1.O |
58 | 1 | CCC(CCO)CC1=C(C(C)=O)C2(CC23C=CC=C3CF)OC(=O)CC1.O |
58 | 2 | CCC(CCO)CC1=C(CC=O)C2(CC23C=CC=C3CF)OC(=O)CC1.O |
58 | 3 | CCC(CCO)CC1=C(CC=O)C2(CC23C=CC=C3CF)OC(=O)CC1.O |
58 | 4 | CCC(CCO)CC1=C(CC=O)C2(CC23C=CC=C3CF)OC(=O)CC1.O |
58 | 5 | CCC(CCO)C1SOC2=CC=CC23CC32OC(=O)CCC1=C2CC#N.O |
58 | 6 | CCC(CCO)C1SOC2=CC=CC23CC32OC(=O)CCC1=C2CC#N.O |
58 | 7 | CC1CCCN1NC1=C(CC#N)C2(CC23C=CC=C3CF)OC(=O)CC1.O |
58 | 8 | CCCC1=C(NN2CCCC2C)CCC(=O)OC12CC21C=CC=C1CF.O |
58 | 9 | CCCC1=C(NN2CCCC2C)CCC(=O)OC12CC21C=CC=C1CF.O |
58 | 10 | CC=CC1=C(NN2CCCC2C)CCC(=O)OC12CC21C=CC=C1CF.O |
58 | 11 | CC=CC1=C(NN2CCCC2C)CCC(=O)CC1(C)C1C=CC=C1CF.O |
58 | 12 | CC=CC1=C(NN2CCCC2C)CCC(=O)CC1(C)C1C=CC=C1CF.O |
58 | 13 | CC=CC1=C(NN2CCCC2C)CCC(=O)CC1(C)C1C=CC=C1CF.O |
58 | 14 | CC=CC1=C(NN2CCCC2C)CCC(=O)CC1(C)C1C=CC=C1CF.O |
58 | 15 | CC=CC1=C(NN2CCCC2C)CCC(=O)CC1(C)C1C=CC=C1CF.O |
58 | 16 | CC=CC1=C(NN2CCCC2C)CCC(=O)CC1(C)C1C=CC=C1CF.O |
58 | 17 | CC=CC1=C(NN2CCCC2C)CCC(=O)CC1(C)C1C=CC=C1CF.O |
58 | 18 | CC=CC1=C(NN2CCCC2C)CCC(=O)CC1(C)C1C=CC=C1CF.O |
58 | 19 | CC=CC1=C(NN2CCCC2C)CCC(=O)CC1(C)C1C=CC=C1CF.O |
58 | 20 | CC=CC1=C(NN2CCCC2C)CCC(=O)CC1(C)C1C=CC=C1CF.O |
59 | 0 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 1 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 2 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 3 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 4 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 5 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 6 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 7 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 8 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 9 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 10 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 11 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 12 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 13 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 14 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 15 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 16 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 17 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 18 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 19 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
59 | 20 | CC(=O)C(C)NCCC(C1=CC=NC=C1)=C1CCNCNCC=N1 |
60 | 0 | CC=C(C)C1=C2=O=1=C2N(C)CCNC(=O)CC=CCCC(C)C=CN |
60 | 1 | CC=C(C)C1=C2=O=1=C2N(C)CCNC(=O)CC=CCCC(C)C=CN |
60 | 2 | CC=C(C)C1=O2=C1C=2N(C)CCNC(=O)CC=CCCC(C)C=CN |
60 | 3 | CC=C(C)C1=O2=C1C=2N(C)CCNC(C)CC=CNC.CCC=CN |
60 | 4 | CC.CC=C1=O2=C1C=2N(C)CCNC(C)CC=CNC.CCC=CN |
60 | 5 | CC.CC=C1=O2=C1C=2N(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 6 | CC.CC=C1=O2=C1C=2N(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 7 | CC.CC=C1=O2=C1C=2N(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 8 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 9 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 10 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 11 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 12 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 13 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 14 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 15 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 16 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 17 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 18 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 19 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
60 | 20 | CC.CC=CC1=O=C1C(C)CCNC(C)CCCNC=C(C)C=CN |
61 | 0 | CCC=C(C=CCOC(C)=CC1NC(C)OC(=CC=O)CCC=CS1)CC |
61 | 1 | CCC=C(C=CCOC(C)=CC1NC(C)OC(=CC=O)CCC=CS1)CC |
61 | 2 | CCC=C(C=CCOC(C)=CC1NC(C)OC(=CC=O)CCC=CS1)CC |
61 | 3 | CCC=C(C=CCOC(C)=CC1NC(C)OC(=CC=O)CCC=CS1)CC |
61 | 4 | CCC=C(C=CCOC(C)=CC1NC(C)OC(=CC=O)CCC=CS1)CC |
61 | 5 | CCC=C(C=CCOC(C)=CC1NC(C)OC(=CC=O)CCC=CS1)CC |
61 | 6 | CCC=C(C=CCOC=CC1NC(C)OC(=CC=O)CCC=CS1)CC |
61 | 7 | CCC=C(C=CCOC=CC1NC(C)OC(=CC=O)CCC=CS1)CC |
61 | 8 | CCC=C(C=CCOC=CC1NC(C)OC(=CC=O)CCC=CS1)CC |
61 | 9 | CCC=C(C=CCOC=CC1NC(C)OC(=CC=O)CCC=CS1)CC |
61 | 10 | CCC=C(C=CCOC=CC(NC(C)OC(=CC=O)CCO)SC)CC |
61 | 11 | CCC=C(C=CCOC=CC1NC(C)OC(=CC=O)CCCCS1)CC |
61 | 12 | CCC=C(C=CCOC=CC1NC(C)OC(=CC=O)CCCCS1)CC |
61 | 13 | CCC=C(C=CCOC=CC(NC(C)OC(=CCC)CCO)SC)CC |
61 | 14 | CCC=C(C=CCOC=CC(NC(C)OC(=CCC)CCO)SC)CC |
61 | 15 | CCC=C(C=CCOC=CC(NC(C)OC(=CCC)CCO)SC)CC |
61 | 16 | CCC=C(C=CCOC=CC(NC(C)OC(=CCC)CCO)SC)CC |
61 | 17 | CCC=C(C=CCOC=CC(NC(C)OC(=CCC)CCO)SC)CC |
61 | 18 | CCC=C(C=CCOC=CC(NC(C)OC(=CCC)CCO)SC)CC |
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