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rdkit
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rdkit
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rdkit
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rdkit
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pretrain
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rdkit
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rdkit
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rdkit
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COC(=O)C1=C(C)[N+](CCc2ccccc2)C(=O)[C@@]1(/N=C(\O)c1ccccc1)C(F)(F)F
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pretrain
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rdkit
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train
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COC(=O)C1=C(C)[N+](CCc2ccccc2)C(=O)[C@@]1(/N=C(\O)c1ccccc1)C(F)(F)F
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pretrain
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rdkit
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train
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Cc1ccc(/N=C(\O)COc2ccccc2C)c(Br)c1
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pretrain
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rdkit
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train
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Cc1ccc(/N=C(\O)COc2ccccc2C)c(Br)c1
|
pretrain
|
rdkit
|
train
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2 |
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Cc1ccc(/N=C(\O)COc2ccccc2C)c(Br)c1
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pretrain
|
rdkit
|
train
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3 |
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Cc1ccc(/N=C(\O)COc2ccccc2C)c(Br)c1
|
pretrain
|
rdkit
|
train
|
4 |
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Cc1ccc(/N=C(\O)COc2ccccc2C)c(Br)c1
|
pretrain
|
rdkit
|
train
|
5 |
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|
Cc1ccc(/N=C(\O)COc2ccccc2C)c(Br)c1
|
pretrain
|
rdkit
|
train
|
6 |
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|
Cc1ccc(/N=C(\O)COc2ccccc2C)c(Br)c1
|
pretrain
|
rdkit
|
train
|
7 |
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|
Cc1ccc(/N=C(\O)COc2ccccc2C)c(Br)c1
|
pretrain
|
rdkit
|
train
|
8 |
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|
Cc1ccc(/N=C(\O)COc2ccccc2C)c(Br)c1
|
pretrain
|
rdkit
|
train
|
9 |
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|
Cc1ccc(/N=C(\O)COc2ccccc2C)c(Br)c1
|
pretrain
|
rdkit
|
train
|
0 |
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|
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccc(OC)cc1
|
pretrain
|
rdkit
|
train
|
1 |
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|
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccc(OC)cc1
|
pretrain
|
rdkit
|
train
|
2 |
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|
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccc(OC)cc1
|
pretrain
|
rdkit
|
train
|
3 |
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|
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccc(OC)cc1
|
pretrain
|
rdkit
|
train
|
4 |
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CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccc(OC)cc1
|
pretrain
|
rdkit
|
train
|
5 |
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CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccc(OC)cc1
|
pretrain
|
rdkit
|
train
|
6 |
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CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccc(OC)cc1
|
pretrain
|
rdkit
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train
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CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccc(OC)cc1
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pretrain
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rdkit
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CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccc(OC)cc1
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pretrain
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rdkit
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CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccc(OC)cc1
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pretrain
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rdkit
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O=C(C1CCCC1)[N+]1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
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pretrain
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rdkit
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O=C(C1CCCC1)[N+]1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
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pretrain
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rdkit
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O=C(C1CCCC1)[N+]1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
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pretrain
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rdkit
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O=C(C1CCCC1)[N+]1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
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pretrain
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rdkit
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O=C(C1CCCC1)[N+]1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
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pretrain
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rdkit
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O=C(C1CCCC1)[N+]1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
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pretrain
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rdkit
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O=C(C1CCCC1)[N+]1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
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pretrain
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rdkit
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O=C(C1CCCC1)[N+]1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
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rdkit
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O=C(C1CCCC1)[N+]1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
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pretrain
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rdkit
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O=C(C1CCCC1)[N+]1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
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CCc1nccn1CCC/N=c1/nc(-c2ccncc2)nc2n(C)[nH]cc1-2
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CCc1nccn1CCC/N=c1/nc(-c2ccncc2)nc2n(C)[nH]cc1-2
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pretrain
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rdkit
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CCc1nccn1CCC/N=c1/nc(-c2ccncc2)nc2n(C)[nH]cc1-2
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pretrain
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rdkit
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CCc1nccn1CCC/N=c1/nc(-c2ccncc2)nc2n(C)[nH]cc1-2
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pretrain
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rdkit
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train
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CCc1nccn1CCC/N=c1/nc(-c2ccncc2)nc2n(C)[nH]cc1-2
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pretrain
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rdkit
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CCc1nccn1CCC/N=c1/nc(-c2ccncc2)nc2n(C)[nH]cc1-2
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pretrain
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rdkit
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train
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CCc1nccn1CCC/N=c1/nc(-c2ccncc2)nc2n(C)[nH]cc1-2
|
pretrain
|
rdkit
|
train
|
7 |
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|
CCc1nccn1CCC/N=c1/nc(-c2ccncc2)nc2n(C)[nH]cc1-2
|
pretrain
|
rdkit
|
train
|
8 |
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|
CCc1nccn1CCC/N=c1/nc(-c2ccncc2)nc2n(C)[nH]cc1-2
|
pretrain
|
rdkit
|
train
|
9 |
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|
CCc1nccn1CCC/N=c1/nc(-c2ccncc2)nc2n(C)[nH]cc1-2
|
pretrain
|
rdkit
|
train
|
0 |
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|
C[C@H](NC(=O)N[C@H](C)C[C@H](O)c1ccco1)c1cccnc1
|
pretrain
|
rdkit
|
train
|
1 |
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|
C[C@H](NC(=O)N[C@H](C)C[C@H](O)c1ccco1)c1cccnc1
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pretrain
|
rdkit
|
train
|
2 |
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|
C[C@H](NC(=O)N[C@H](C)C[C@H](O)c1ccco1)c1cccnc1
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pretrain
|
rdkit
|
train
|
3 |
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|
C[C@H](NC(=O)N[C@H](C)C[C@H](O)c1ccco1)c1cccnc1
|
pretrain
|
rdkit
|
train
|
4 |
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|
C[C@H](NC(=O)N[C@H](C)C[C@H](O)c1ccco1)c1cccnc1
|
pretrain
|
rdkit
|
train
|
5 |
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|
C[C@H](NC(=O)N[C@H](C)C[C@H](O)c1ccco1)c1cccnc1
|
pretrain
|
rdkit
|
train
|
6 |
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|
C[C@H](NC(=O)N[C@H](C)C[C@H](O)c1ccco1)c1cccnc1
|
pretrain
|
rdkit
|
train
|
7 |
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|
C[C@H](NC(=O)N[C@H](C)C[C@H](O)c1ccco1)c1cccnc1
|
pretrain
|
rdkit
|
train
|
8 |
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|
C[C@H](NC(=O)N[C@H](C)C[C@H](O)c1ccco1)c1cccnc1
|
pretrain
|
rdkit
|
train
|
9 |
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|
C[C@H](NC(=O)N[C@H](C)C[C@H](O)c1ccco1)c1cccnc1
|
pretrain
|
rdkit
|
train
|
0 |
4.853,1.706,3.150,4.020,0.746,2.729,4.454,-0.642,2.345,4.292,-0.906,0.866,3.021,-1.209,0.356,2.837,-1.394,-1.017,1.495,-1.698,-1.565,1.379,-2.692,-2.277,0.441,-0.844,-1.258,0.615,0.530,-0.771,-0.604,1.427,-1.055,-1.825,0.846,-0.490,-3.008,1.694,-0.734,-4.291,1.318,0.007,-4.201,0.710,1.204,-5.342,0.433,1.843,-5.204,-0.203,3.090,-6.603,0.760,1.324,-7.843,0.503,1.960,-9.044,0.871,1.356,-9.019,1.497,0.118,-7.795,1.752,-0.505,-6.584,1.394,0.076,-5.452,1.673,-0.577,-2.027,-0.562,-0.890,-0.896,-1.190,-1.734,3.921,-1.323,-1.900,5.195,-1.020,-1.417,6.309,-0.882,-2.203,6.129,-0.936,-3.613,5.375,-0.830,-0.030,6.607,-0.492,0.481,7.481,-1.620,0.493
|
C=CCc1cc(C(=O)N2CC[N+](CC3=[N+]C(N)=c4ccccc4=N3)CC2)cc(OC)c1OC
|
pretrain
|
rdkit
|
train
|
1 |
4.853,1.706,3.150,4.020,0.746,2.729,4.454,-0.642,2.345,4.292,-0.906,0.866,3.021,-1.209,0.356,2.837,-1.394,-1.017,1.495,-1.698,-1.565,1.379,-2.692,-2.277,0.441,-0.844,-1.258,0.615,0.530,-0.771,-0.604,1.427,-1.055,-1.825,0.846,-0.490,-3.008,1.694,-0.734,-4.291,1.318,0.007,-4.201,0.710,1.204,-5.342,0.433,1.843,-5.204,-0.203,3.090,-6.603,0.760,1.324,-7.843,0.503,1.960,-9.044,0.871,1.356,-9.019,1.497,0.118,-7.795,1.752,-0.505,-6.584,1.394,0.076,-5.452,1.673,-0.577,-2.027,-0.562,-0.890,-0.896,-1.190,-1.734,3.921,-1.323,-1.900,5.195,-1.020,-1.417,6.309,-0.882,-2.203,6.129,-0.936,-3.613,5.375,-0.830,-0.030,6.607,-0.492,0.481,7.481,-1.620,0.493
|
C=CCc1cc(C(=O)N2CC[N+](CC3=[N+]C(N)=c4ccccc4=N3)CC2)cc(OC)c1OC
|
pretrain
|
rdkit
|
train
|
2 |
-6.109,-1.481,-3.041,-4.907,-1.191,-2.527,-4.305,-1.890,-1.340,-4.125,-0.964,-0.157,-2.971,-0.162,-0.083,-2.788,0.719,0.989,-1.590,1.584,1.062,-1.766,2.796,1.163,-0.333,0.995,1.007,0.841,1.869,0.982,2.079,1.134,0.441,2.457,-0.055,1.238,3.211,-1.039,0.424,4.519,-0.532,-0.174,5.643,-0.691,0.545,6.780,-0.229,0.015,7.935,-0.413,0.795,6.836,0.400,-1.238,8.011,0.909,-1.848,7.957,1.517,-3.101,6.736,1.625,-3.753,5.580,1.123,-3.149,5.608,0.510,-1.902,4.464,0.051,-1.388,1.294,-0.677,1.901,-0.063,-0.434,1.212,-3.772,0.856,1.966,-4.934,0.086,1.884,-5.902,0.250,2.842,-6.593,1.486,2.648,-5.099,-0.857,0.855,-6.216,-1.644,0.719,-6.607,-2.317,1.914
|
C=CCc1cc(C(=O)N2CC[N+](CC3=[N+]C(N)=c4ccccc4=N3)CC2)cc(OC)c1OC
|
pretrain
|
rdkit
|
train
|
3 |
-7.099,3.168,1.929,-6.982,2.167,1.046,-6.307,0.855,1.327,-5.108,0.627,0.435,-3.851,1.097,0.839,-2.740,0.914,0.013,-1.427,1.416,0.457,-1.285,2.631,0.556,-0.420,0.497,0.723,0.886,1.024,1.127,1.863,-0.078,1.578,1.939,-1.250,0.680,2.734,-0.964,-0.543,4.200,-0.615,-0.316,4.527,0.690,-0.308,5.811,0.996,-0.096,6.115,2.368,-0.091,6.803,0.025,0.109,8.178,0.293,0.335,9.083,-0.748,0.530,8.629,-2.059,0.503,7.274,-2.319,0.279,6.351,-1.299,0.080,5.072,-1.623,-0.131,0.588,-1.730,0.301,-0.600,-0.947,0.896,-2.864,0.317,-1.247,-4.111,-0.138,-1.677,-4.337,-0.720,-2.897,-3.364,-0.492,-3.909,-5.221,-0.010,-0.816,-6.474,-0.420,-1.211,-6.573,-1.844,-1.209
|
C=CCc1cc(C(=O)N2CC[N+](CC3=[N+]C(N)=c4ccccc4=N3)CC2)cc(OC)c1OC
|
pretrain
|
rdkit
|
train
|
4 |
-6.841,0.089,3.036,-6.693,0.085,1.705,-6.432,-1.144,0.880,-5.122,-1.065,0.130,-3.954,-1.573,0.726,-2.726,-1.488,0.063,-1.521,-2.038,0.721,-1.540,-3.219,1.055,-0.439,-1.190,0.937,0.760,-1.741,1.562,2.051,-0.965,1.213,1.915,0.504,1.106,3.054,1.221,1.719,4.397,0.988,1.039,5.215,0.068,1.581,6.381,-0.151,0.964,7.209,-1.119,1.559,6.768,0.528,-0.201,7.987,0.331,-0.900,8.273,1.060,-2.052,7.352,1.990,-2.517,6.152,2.181,-1.827,5.842,1.465,-0.676,4.676,1.701,-0.070,0.630,0.976,1.629,-0.537,0.275,0.908,-2.641,-0.916,-1.207,-3.788,-0.379,-1.788,-3.663,0.222,-3.015,-3.401,1.616,-2.844,-5.032,-0.477,-1.145,-6.181,0.052,-1.680,-6.500,-0.511,-2.953
|
C=CCc1cc(C(=O)N2CC[N+](CC3=[N+]C(N)=c4ccccc4=N3)CC2)cc(OC)c1OC
|
pretrain
|
rdkit
|
train
|
5 |
-6.008,-0.712,-3.530,-5.274,0.305,-3.059,-5.701,1.209,-1.936,-4.826,1.063,-0.711,-3.565,1.674,-0.688,-2.727,1.505,0.417,-1.392,2.132,0.422,-1.243,3.148,1.094,-0.392,1.527,-0.328,-0.543,0.245,-1.023,0.721,-0.169,-1.798,1.900,-0.201,-0.923,3.118,-0.562,-1.681,4.319,-0.948,-0.828,4.370,-2.201,-0.345,5.436,-2.530,0.393,5.458,-3.850,0.877,6.481,-1.633,0.666,7.638,-1.930,1.433,8.623,-0.966,1.640,8.465,0.299,1.089,7.324,0.589,0.335,6.329,-0.356,0.112,5.270,-0.011,-0.626,2.059,1.043,-0.142,0.951,2.103,-0.331,-3.130,0.761,1.530,-4.382,0.146,1.530,-4.857,-0.640,2.547,-4.054,-0.760,3.716,-5.227,0.309,0.409,-6.447,-0.325,0.348,-7.392,0.288,1.225
|
C=CCc1cc(C(=O)N2CC[N+](CC3=[N+]C(N)=c4ccccc4=N3)CC2)cc(OC)c1OC
|
pretrain
|
rdkit
|
train
|
6 |
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|
C=CCc1cc(C(=O)N2CC[N+](CC3=[N+]C(N)=c4ccccc4=N3)CC2)cc(OC)c1OC
|
pretrain
|
rdkit
|
train
|
7 |
-4.464,2.773,-3.110,-4.226,1.596,-3.707,-3.890,0.278,-3.057,-3.746,0.284,-1.547,-2.494,0.609,-0.998,-2.324,0.620,0.383,-1.014,0.956,0.972,-0.912,2.043,1.534,0.009,0.022,0.879,-0.166,-1.352,0.388,1.171,-2.105,0.258,1.922,-2.156,1.526,3.320,-2.606,1.331,4.241,-1.704,0.517,4.379,-1.974,-0.791,5.157,-1.155,-1.508,5.274,-1.468,-2.872,5.817,-0.050,-0.951,6.653,0.850,-1.661,7.263,1.920,-1.010,7.046,2.101,0.350,6.222,1.213,1.046,5.603,0.139,0.419,4.827,-0.669,1.148,1.814,-0.909,2.309,1.294,0.309,1.523,-3.397,0.363,1.235,-4.662,0.073,0.707,-5.710,-0.208,1.546,-5.813,0.647,2.683,-4.841,0.005,-0.691,-5.997,-0.296,-1.365,-7.186,-0.571,-0.642
|
C=CCc1cc(C(=O)N2CC[N+](CC3=[N+]C(N)=c4ccccc4=N3)CC2)cc(OC)c1OC
|
pretrain
|
rdkit
|
train
|
8 |
-5.524,0.635,3.136,-5.679,0.098,1.920,-5.876,0.890,0.657,-4.770,0.645,-0.344,-3.580,1.387,-0.242,-2.525,1.152,-1.127,-1.275,1.932,-1.022,-0.989,2.672,-1.959,-0.496,1.778,0.118,0.735,2.549,0.253,1.970,1.656,0.510,1.733,0.476,1.375,2.873,0.200,2.276,4.162,-0.208,1.572,4.996,0.776,1.180,6.111,0.400,0.543,6.943,1.453,0.144,6.447,-0.937,0.301,7.633,-1.375,-0.339,7.872,-2.733,-0.538,6.935,-3.660,-0.100,5.771,-3.222,0.538,5.510,-1.873,0.751,4.381,-1.522,1.376,0.470,0.586,2.111,-0.719,0.748,1.142,-2.651,0.219,-2.155,-3.835,-0.509,-2.272,-3.949,-1.427,-3.283,-4.210,-0.765,-4.523,-4.877,-0.337,-1.345,-6.056,-1.037,-1.406,-5.876,-2.451,-1.428
|
C=CCc1cc(C(=O)N2CC[N+](CC3=[N+]C(N)=c4ccccc4=N3)CC2)cc(OC)c1OC
|
pretrain
|
rdkit
|
train
|
9 |
-8.005,-0.967,-1.844,-6.688,-1.095,-2.052,-5.711,-1.573,-1.014,-4.692,-0.517,-0.649,-3.530,-0.386,-1.424,-2.592,0.599,-1.114,-1.368,0.745,-1.927,-1.270,1.748,-2.627,-0.400,-0.246,-1.836,-0.448,-1.374,-0.898,0.872,-2.169,-0.832,2.013,-1.267,-0.655,3.279,-2.005,-0.464,4.462,-1.147,-0.029,5.300,-0.711,-0.990,6.313,0.068,-0.593,7.161,0.496,-1.622,6.517,0.451,0.738,7.555,1.303,1.190,7.676,1.618,2.541,6.765,1.091,3.447,5.738,0.258,2.995,5.595,-0.070,1.651,4.586,-0.866,1.283,2.100,-0.266,-1.743,0.830,-0.116,-2.612,-2.813,1.503,-0.071,-3.971,1.402,0.704,-4.281,2.260,1.728,-3.507,3.447,1.845,-4.892,0.367,0.432,-6.060,0.208,1.141,-5.852,0.048,2.543
|
C=CCc1cc(C(=O)N2CC[N+](CC3=[N+]C(N)=c4ccccc4=N3)CC2)cc(OC)c1OC
|
pretrain
|
rdkit
|
train
|
0 |
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|
Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccc(F)cc12
|
pretrain
|
rdkit
|
train
|
1 |
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|
Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccc(F)cc12
|
pretrain
|
rdkit
|
train
|
2 |
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|
Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccc(F)cc12
|
pretrain
|
rdkit
|
train
|
3 |
0.717,0.747,2.899,1.032,0.567,1.458,0.233,-0.064,0.509,-1.066,-0.689,0.630,-1.735,-0.739,1.654,-1.453,-1.208,-0.571,-2.756,-1.810,-0.585,-2.832,-2.695,-1.821,-3.856,-0.744,-0.654,-3.571,0.346,-1.432,-4.953,-0.864,-0.120,0.852,-0.033,-0.713,2.040,0.604,-0.556,2.969,0.835,-1.570,4.135,1.512,-1.203,4.332,1.922,0.113,5.462,2.570,0.430,3.388,1.680,1.114,2.206,0.999,0.766
|
Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccc(F)cc12
|
pretrain
|
rdkit
|
train
|
4 |
-1.296,2.226,-1.639,-1.442,1.042,-0.753,-0.426,0.177,-0.358,0.985,0.166,-0.678,1.545,0.934,-1.454,1.618,-0.846,-0.015,3.035,-0.870,-0.192,3.546,-2.191,0.369,3.730,0.298,0.529,5.041,0.506,0.196,3.185,1.012,1.366,-0.939,-0.796,0.460,-2.268,-0.560,0.596,-3.147,-1.330,1.356,-4.483,-0.922,1.367,-4.887,0.200,0.646,-6.176,0.564,0.677,-3.988,0.958,-0.109,-2.637,0.564,-0.133
|
Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccc(F)cc12
|
pretrain
|
rdkit
|
train
|
5 |
-0.893,-1.592,1.060,-1.233,-0.556,0.048,-0.353,0.292,-0.622,1.085,0.460,-0.600,1.718,1.340,-1.173,1.668,-0.536,0.131,3.079,-0.382,0.305,3.625,-1.697,0.847,3.398,0.748,1.295,4.680,1.225,1.261,2.588,1.201,2.099,-1.060,1.115,-1.459,-2.373,0.803,-1.341,-3.412,1.421,-2.036,-4.702,0.953,-1.772,-4.909,-0.077,-0.858,-6.158,-0.502,-0.628,-3.851,-0.681,-0.171,-2.544,-0.225,-0.424
|
Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccc(F)cc12
|
pretrain
|
rdkit
|
train
|
6 |
0.057,1.296,-1.451,0.896,0.342,-0.679,0.461,-0.694,0.147,-0.844,-1.185,0.539,-1.064,-2.158,1.248,-1.820,-0.387,0.017,-3.164,-0.785,0.328,-4.082,-0.038,-0.630,-3.561,-0.442,1.770,-3.023,0.710,2.277,-4.373,-1.091,2.421,1.548,-1.347,0.669,2.666,-0.746,0.195,3.972,-1.124,0.501,4.992,-0.374,-0.092,4.687,0.688,-0.939,5.688,1.388,-1.492,3.369,1.049,-1.232,2.327,0.307,-0.644
|
Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccc(F)cc12
|
pretrain
|
rdkit
|
train
|
7 |
-2.036,-2.427,-0.184,-1.668,-0.990,-0.094,-0.379,-0.469,-0.039,0.911,-1.125,-0.056,1.092,-2.332,-0.166,1.907,-0.203,0.057,3.247,-0.722,0.017,3.662,-1.206,1.400,4.170,0.404,-0.465,3.650,1.192,-1.458,5.317,0.584,-0.070,-0.435,0.898,0.035,-1.743,1.257,0.034,-2.218,2.566,0.103,-3.607,2.726,0.087,-4.447,1.618,0.006,-5.773,1.807,-0.007,-3.949,0.314,-0.061,-2.554,0.131,-0.046
|
Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccc(F)cc12
|
pretrain
|
rdkit
|
train
|
8 |
0.341,-0.586,-1.694,0.995,-0.057,-0.467,0.395,0.225,0.760,-0.961,0.130,1.258,-1.323,0.354,2.406,-1.805,-0.235,0.252,-3.185,-0.399,0.622,-3.410,-1.810,1.148,-4.021,-0.133,-0.634,-3.757,1.056,-1.260,-4.902,-0.873,-1.060,1.344,0.684,1.636,2.535,0.705,0.991,3.745,1.115,1.550,4.865,1.062,0.716,4.749,0.619,-0.599,5.842,0.580,-1.373,3.524,0.212,-1.138,2.383,0.259,-0.315
|
Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccc(F)cc12
|
pretrain
|
rdkit
|
train
|
9 |
-1.710,-2.022,-1.693,-1.635,-0.913,-0.706,-0.476,-0.322,-0.213,0.918,-0.592,-0.492,1.332,-1.461,-1.253,1.720,0.249,0.217,3.130,0.083,0.025,3.650,-0.936,1.033,3.832,1.436,0.213,5.182,1.439,-0.011,3.267,2.480,0.522,-0.804,0.664,0.679,-2.157,0.714,0.759,-2.882,1.594,1.562,-4.275,1.486,1.504,-4.878,0.540,0.678,-6.215,0.462,0.647,-4.130,-0.333,-0.119,-2.727,-0.240,-0.075
|
Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccc(F)cc12
|
pretrain
|
rdkit
|
train
|
0 |
0.575,3.142,-0.909,-0.421,2.078,-0.913,-0.173,1.061,0.147,-1.366,0.118,0.289,-1.858,-0.206,1.565,-2.940,-1.076,1.714,-3.542,-1.639,0.591,-3.064,-1.335,-0.681,-1.983,-0.465,-0.832,1.131,0.286,-0.049,1.925,-0.039,1.066,3.110,-0.764,0.912,3.509,-1.178,-0.357,4.968,-2.070,-0.545,2.734,-0.875,-1.473,1.550,-0.150,-1.319
|
NN[C@@H](c1ccccc1)c1ccc(Cl)cc1
|
pretrain
|
rdkit
|
train
|
1 |
0.575,3.142,-0.909,-0.421,2.078,-0.913,-0.173,1.061,0.147,-1.366,0.118,0.289,-1.858,-0.206,1.565,-2.940,-1.076,1.714,-3.542,-1.639,0.591,-3.064,-1.335,-0.681,-1.983,-0.465,-0.832,1.131,0.286,-0.049,1.925,-0.039,1.066,3.110,-0.764,0.912,3.509,-1.178,-0.357,4.968,-2.070,-0.545,2.734,-0.875,-1.473,1.550,-0.150,-1.319
|
NN[C@@H](c1ccccc1)c1ccc(Cl)cc1
|
pretrain
|
rdkit
|
train
|
2 |
0.394,2.489,-1.136,0.124,1.324,-1.972,-0.062,0.070,-1.181,1.203,-0.294,-0.395,1.414,0.166,0.917,2.581,-0.161,1.608,3.557,-0.945,0.998,3.369,-1.402,-0.305,2.202,-1.077,-0.999,-1.375,-0.046,-0.394,-1.655,-1.236,0.309,-2.850,-1.396,1.018,-3.790,-0.371,1.023,-5.262,-0.564,1.894,-3.549,0.807,0.323,-2.352,0.963,-0.385
|
NN[C@@H](c1ccccc1)c1ccc(Cl)cc1
|
pretrain
|
rdkit
|
train
|
3 |
-0.964,3.088,-0.635,0.065,2.085,-0.848,0.040,1.021,0.190,-1.221,0.151,0.249,-2.145,0.049,-0.805,-3.263,-0.783,-0.703,-3.476,-1.533,0.451,-2.572,-1.451,1.506,-1.456,-0.618,1.406,1.321,0.191,0.055,2.444,0.511,0.838,3.631,-0.216,0.717,3.709,-1.267,-0.194,5.170,-2.163,-0.342,2.613,-1.593,-0.989,1.427,-0.864,-0.870
|
NN[C@@H](c1ccccc1)c1ccc(Cl)cc1
|
pretrain
|
rdkit
|
train
|
4 |
0.565,2.685,-0.403,0.153,1.775,-1.465,-0.004,0.362,-1.011,1.238,-0.188,-0.307,2.356,-0.563,-1.074,3.513,-1.051,-0.463,3.575,-1.163,0.924,2.483,-0.783,1.701,1.325,-0.294,1.092,-1.338,0.035,-0.328,-2.055,0.963,0.446,-3.260,0.608,1.061,-3.762,-0.682,0.913,-5.244,-1.117,1.671,-3.067,-1.623,0.160,-1.862,-1.267,-0.453
|
NN[C@@H](c1ccccc1)c1ccc(Cl)cc1
|
pretrain
|
rdkit
|
train
|
5 |
0.642,-2.392,-2.191,-0.341,-1.877,-1.255,-0.172,-0.426,-0.971,-1.406,0.197,-0.302,-2.596,-0.520,-0.087,-3.705,0.088,0.509,-3.651,1.425,0.891,-2.490,2.160,0.671,-1.381,1.555,0.075,1.118,-0.177,-0.179,2.208,0.466,-0.792,3.391,0.690,-0.085,3.496,0.273,1.240,4.954,0.551,2.110,2.428,-0.366,1.865,1.244,-0.592,1.159
|
NN[C@@H](c1ccccc1)c1ccc(Cl)cc1
|
pretrain
|
rdkit
|
train
|
6 |
0.210,2.310,1.591,-0.061,0.997,2.159,-0.036,-0.118,1.172,-1.336,-0.333,0.387,-1.519,-1.558,-0.287,-2.678,-1.816,-1.021,-3.682,-0.856,-1.093,-3.528,0.358,-0.430,-2.367,0.618,0.304,1.242,-0.111,0.323,1.265,0.367,-1.000,2.454,0.376,-1.735,3.633,-0.082,-1.153,5.096,-0.067,-2.059,3.636,-0.546,0.160,2.448,-0.557,0.894
|
NN[C@@H](c1ccccc1)c1ccc(Cl)cc1
|
pretrain
|
rdkit
|
train
|
7 |
-1.544,-2.917,-0.213,-0.343,-2.238,0.271,-0.124,-0.961,-0.473,-1.189,0.098,-0.182,-1.668,0.330,1.118,-2.628,1.315,1.361,-3.118,2.086,0.309,-2.649,1.874,-0.985,-1.690,0.889,-1.230,1.284,-0.419,-0.219,1.826,-0.345,1.077,3.108,0.168,1.288,3.860,0.617,0.206,5.440,1.249,0.466,3.342,0.560,-1.085,2.059,0.047,-1.296
|
NN[C@@H](c1ccccc1)c1ccc(Cl)cc1
|
pretrain
|
rdkit
|
train
|
8 |
0.436,-3.133,-0.929,-0.415,-2.201,-0.206,-0.165,-0.797,-0.642,-1.320,0.096,-0.185,-2.080,0.807,-1.130,-3.138,1.623,-0.724,-3.450,1.740,0.629,-2.706,1.043,1.578,-1.649,0.226,1.175,1.187,-0.229,-0.203,1.853,-0.679,0.950,3.073,-0.120,1.339,3.638,0.902,0.582,5.140,1.593,1.060,2.993,1.372,-0.560,1.774,0.811,-0.949
|
NN[C@@H](c1ccccc1)c1ccc(Cl)cc1
|
pretrain
|
rdkit
|
train
|
9 |
0.706,3.114,-0.955,-0.273,2.048,-1.066,-0.179,1.051,0.034,-1.424,0.157,0.137,-2.563,0.348,-0.665,-3.685,-0.474,-0.530,-3.695,-1.496,0.415,-2.587,-1.692,1.233,-1.465,-0.870,1.100,1.120,0.243,-0.077,1.314,-0.685,-1.117,2.506,-1.407,-1.212,3.514,-1.207,-0.271,4.982,-2.097,-0.388,3.341,-0.291,0.764,2.149,0.432,0.861
|
NN[C@@H](c1ccccc1)c1ccc(Cl)cc1
|
pretrain
|
rdkit
|
train
|
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