smiles
stringlengths 11
107
| zinc_id
int64 1.05k
2.36B
| inchikey
stringlengths 27
27
| mwt
float64 250
567
| logp
float64 -0.5
6.52
| reactive
int64 0
0
| purchasable
int64 10
10
| tranche_name
stringclasses 1
value | features
stringclasses 12
values | canonsmiles
stringlengths 11
110
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 11
55
| scaffold
stringlengths 0
52
| rdkit_WT
float64 250
567
| rdkit_MR
float64 32.9
152
| rdkit_LogP
float64 -0.5
6.52
| rdkit_HA
float64 0
10
| rdkit_HD
float64 0
6
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN[C@H](CO[C@H]1C[C@H](OC)[C@H](OC)C1)[C@H]1CC1(F)F
| 2,352,071,183
|
FBMWIPRVGHGGGL-OOCWMUITSA-N
| 279.327
| 1.439
| 0
| 10
|
CDAE
| null |
CN[C@H](CO[C@H]1C[C@H](OC)[C@H](OC)C1)[C@H]1CC1(F)F
| true
|
CCC1CC(CCC(CC)C2CC2(C)C)CC1CC
|
C1CCC(OCCC2CC2)C1
| 279.327
| 66.4697
| 1.4386
| 4
| 1
|
O=C(c1noc([C@@H]2CCCN2)n1)N1CC2(CC=CC2)C1
| 1,925,234,021
|
DFPULEQWRZOFNX-JTQLQIEISA-N
| 274.324
| 1.286
| 0
| 10
|
CDAE
| null |
O=C(c1noc([C@@H]2CCCN2)n1)N1CC2(CC=CC2)C1
| true
|
CC(C1CCC(C2CCCC2)C1)C1CC2(CCCC2)C1
|
O=C(c1noc(C2CCCN2)n1)N1CC2(CC=CC2)C1
| 274.324
| 70.9862
| 1.2863
| 5
| 1
|
COC(=O)[C@H](CF)NC(=O)c1cccc(F)c1Cl
| 288,232,991
|
KEVIKICAUXJNGN-QMMMGPOBSA-N
| 277.654
| 1.72
| 0
| 10
|
CDAE
| null |
COC(=O)[C@H](CF)NC(=O)c1cccc(F)c1Cl
| true
|
CCC(C)C(CC)CC(C)C1CCCC(C)C1C
|
c1ccccc1
| 277.654
| 60.6552
| 1.72
| 3
| 1
|
CN1CCC2(CCN([C@H]3CCCCC3=O)CC2)C1
| 2,313,976,205
|
HTJRVEQRSFBDNU-ZDUSSCGKSA-N
| 250.386
| 1.916
| 0
| 10
|
CDAE
| null |
CN1CCC2(CCN([C@H]3CCCCC3=O)CC2)C1
| true
|
CC1CCC2(CCC(C3CCCCC3C)CC2)C1
|
O=C1CCCCC1N1CCC2(CCNC2)CC1
| 250.386
| 72.617
| 1.9158
| 3
| 0
|
CCCn1nccc1[C@H](OCCN)c1cccnn1
| 2,276,370,199
|
IFMVAGMLKFFPKO-CYBMUJFWSA-N
| 261.329
| 1.148
| 0
| 10
|
CDAE
| null |
CCCn1nccc1[C@H](OCCN)c1cccnn1
| true
|
CCCCC(C1CCCCC1)C1CCCC1CCC
|
c1cnnc(Cc2ccn[nH]2)c1
| 261.329
| 71.3994
| 1.1478
| 6
| 1
|
CN[C@](CO)(CN1CC[C@@H]([C@@H]2CCCCO2)C1)C1CC1
| 2,153,030,857
|
ZOQZOQKSCWVLKP-KBMXLJTQSA-N
| 282.428
| 1.238
| 0
| 10
|
CDAE
| null |
CN[C@](CO)(CN1CC[C@@H]([C@@H]2CCCCO2)C1)C1CC1
| true
|
CCC(CC)(CC1CCC(C2CCCCC2)C1)C1CC1
|
C1CCC(C2CCN(CCC3CC3)C2)OC1
| 282.428
| 79.7385
| 1.2379
| 4
| 2
|
CC1(CNCC2(CO)COC2)CC(C(F)(F)F)C1
| 2,253,657,633
|
FESLQKTUCUMMRN-UHFFFAOYSA-N
| 267.291
| 1.564
| 0
| 10
|
CDAE
| null |
CC1(CNCC2(CO)COC2)CC(C(F)(F)F)C1
| true
|
CCC1(CCCC2(C)CC(C(C)(C)C)C2)CCC1
|
C1CC(CNCC2COC2)C1
| 267.291
| 60.0935
| 1.5635
| 3
| 2
|
NCCN1CCC(NC(=O)c2cc(N)cc(Cl)c2)CC1
| 2,191,682,281
|
HNPSWDAWPZOBSB-UHFFFAOYSA-N
| 296.802
| 1.075
| 0
| 10
|
CDAE
| null |
NCCN1CCC(NC(=O)c2cc(N)cc(Cl)c2)CC1
| true
|
CCCC1CCC(CC(C)C2CC(C)CC(C)C2)CC1
|
O=C(NC1CCNCC1)c1ccccc1
| 296.802
| 81.847
| 1.0751
| 4
| 3
|
COC(=O)[C@H]1C[C@@H]1COc1ccc2nccnc2n1
| 2,118,305,199
|
JGIFRLKEAQIYCJ-BDAKNGLRSA-N
| 259.265
| 1.213
| 0
| 10
|
CDAE
| null |
COC(=O)[C@H]1C[C@@H]1COc1ccc2nccnc2n1
| true
|
CCC(C)C1CC1CCC1CCC2CCCCC2C1
|
c1cnc2nc(OCC3CC3)ccc2n1
| 259.265
| 66.441
| 1.2127
| 6
| 0
|
CC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnn(C)c1C
| 1,930,772,659
|
UIHJEUXXXGAAGM-VIFPVBQESA-N
| 282.344
| 1.61
| 0
| 10
|
CDAE
| null |
CC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnn(C)c1C
| true
|
CCC(CC(C)CC(C)(C)C)C(C)C1CCC(C)C1C
|
c1c[nH]nn1
| 282.344
| 73.5192
| 1.60952
| 6
| 1
|
CC(C)n1ncnc1[C@@H]1N[C@H](C[C@H]2CCOC2)CO1
| 1,885,469,275
|
YOOQARVDBIZRPS-NQBHXWOUSA-N
| 266.345
| 1.273
| 0
| 10
|
CDAE
| null |
CC(C)n1ncnc1[C@@H]1N[C@H](C[C@H]2CCOC2)CO1
| true
|
CC(C)C1CCCC1C1CCC(CC2CCCC2)C1
|
c1n[nH]c(C2NC(CC3CCOC3)CO2)n1
| 266.345
| 69.5667
| 1.2726
| 6
| 1
|
CC1(C)CC(S(=O)(=O)C[C@@H](N)C2CC(F)(F)C2)C1
| 2,260,535,965
|
IQWFSHPNFLVEKL-SNVBAGLBSA-N
| 281.368
| 1.962
| 0
| 10
|
CDAE
| null |
CC1(C)CC(S(=O)(=O)C[C@@H](N)C2CC(F)(F)C2)C1
| true
|
CC(CC(C)(C)C1CC(C)(C)C1)C1CC(C)(C)C1
|
O=S(=O)(CCC1CCC1)C1CCC1
| 281.368
| 66.2362
| 1.9624
| 3
| 1
|
O=C(NC[C@@]1(O)C[C@H]1C(F)(F)F)C1CC(F)(F)C1
| 2,321,056,492
|
UFNXEGMFQYOBKL-SVRRBLITSA-N
| 273.201
| 1.461
| 0
| 10
|
CDAE
| null |
O=C(NC[C@@]1(O)C[C@H]1C(F)(F)F)C1CC(F)(F)C1
| true
|
CC(CCC1(C)CC1C(C)(C)C)C1CC(C)(C)C1
|
O=C(NCC1CC1)C1CCC1
| 273.201
| 49.7925
| 1.4612
| 2
| 2
|
NC[C@H]1C[C@H](F)CN1C(=O)c1cc(O)cc(Cl)c1
| 2,066,946,483
|
OPTWFWMMYBLJTI-VHSXEESVSA-N
| 272.707
| 1.557
| 0
| 10
|
CDAE
| null |
NC[C@H]1C[C@H](F)CN1C(=O)c1cc(O)cc(Cl)c1
| true
|
CCC1CC(C)CC1C(C)C1CC(C)CC(C)C1
|
O=C(c1ccccc1)N1CCCC1
| 272.707
| 66.5087
| 1.5569
| 3
| 2
|
CCC[C@@H](COC)NC(=O)NC[C@@H](CC(=O)O)C(F)F
| 2,179,995,827
|
PMOYMAGBFXGXPR-BDAKNGLRSA-N
| 296.314
| 1.457
| 0
| 10
|
CDAE
| null |
CCC[C@@H](COC)NC(=O)NC[C@@H](CC(=O)O)C(F)F
| true
|
CCCC(CCC)CC(C)CCC(CC(C)C)C(C)C
| 296.314
| 68.8532
| 1.4567
| 3
| 3
|
|
Cc1cc(F)ccc1CC(=O)[C@]1(O)CN[C@H]2CCC[C@H]21
| 1,926,001,139
|
VVZAYUKFVBJQKG-YCPHGPKFSA-N
| 277.339
| 1.749
| 0
| 10
|
CDAE
| null |
Cc1cc(F)ccc1CC(=O)[C@]1(O)CN[C@H]2CCC[C@H]21
| true
|
CC1CCC(CC(C)C2(C)CCC3CCCC32)C(C)C1
|
O=C(Cc1ccccc1)C1CNC2CCCC21
| 277.339
| 73.9295
| 1.74872
| 3
| 2
|
CCC[C@H](NC(=O)c1ccc(C)nc1Cl)c1nn[nH]n1
| 736,431,310
|
LIXKZLQWAYAVHR-VIFPVBQESA-N
| 294.746
| 1.828
| 0
| 10
|
CDAE
| null |
CCC[C@H](NC(=O)c1ccc(C)nc1Cl)c1nn[nH]n1
| true
|
CCCC(CC(C)C1CCC(C)CC1C)C1CCCC1
|
O=C(NCc1nn[nH]n1)c1cccnc1
| 294.746
| 73.2769
| 1.82772
| 5
| 2
|
Cc1cccc([C@@H](O)CN2CCC([C@@H](O)CO)CC2)c1
| 1,963,060,804
|
FHOSFPDHYBIOLI-HOTGVXAUSA-N
| 279.38
| 1.094
| 0
| 10
|
CDAE
| null |
Cc1cccc([C@@H](O)CN2CCC([C@@H](O)CO)CC2)c1
| true
|
CCC(C)C1CCC(CC(C)C2CCCC(C)C2)CC1
|
c1ccc(CCN2CCCCC2)cc1
| 279.38
| 78.3954
| 1.09362
| 4
| 3
|
O=C(O)C1C[C@@H]2C[C@H](C1)CN(C(=O)[C@@H]1C[C@@H]1CF)C2
| 2,271,032,483
|
KZLRGTUOEBQUEL-FXVHWTKVSA-N
| 269.316
| 1.551
| 0
| 10
|
CDAE
| null |
O=C(O)C1C[C@@H]2C[C@H](C1)CN(C(=O)[C@@H]1C[C@@H]1CF)C2
| true
|
CCC1CC1C(C)C1CC2CC(CC(C(C)C)C2)C1
|
O=C(C1CC1)N1CC2CCCC(C2)C1
| 269.316
| 66.1088
| 1.5513
| 2
| 1
|
C[C@@H]1O[C@]2([C@H](O)c3ccc4c(c3)ncn4C)C[C@@]1(N)C2
| 2,280,652,369
|
JDRPYEOLLDBFSY-FLCCKXIQSA-N
| 273.336
| 1.256
| 0
| 10
|
CDAE
| null |
C[C@@H]1O[C@]2([C@H](O)c3ccc4c(c3)ncn4C)C[C@@]1(N)C2
| true
|
CC1CCC2CC(C(C)C34CC(C)C(C)(C3)C4)CCC12
|
c1nc2cc(CC34CC(CO3)C4)ccc2[nH]1
| 273.336
| 75.1042
| 1.2555
| 5
| 2
|
Cc1cc(CN2C[C@H]3CNCC[C@@H]3C2=O)cs1
| 384,076,114
|
RVMMGZJCVLJIIT-NEPJUHHUSA-N
| 250.367
| 1.624
| 0
| 10
|
CDAE
| null |
Cc1cc(CN2C[C@H]3CNCC[C@@H]3C2=O)cs1
| true
|
CC1CCC(CC2CC3CCCCC3C2C)C1
|
O=C1C2CCNCC2CN1Cc1ccsc1
| 250.367
| 68.9397
| 1.62442
| 3
| 1
|
CC[C@@H]1CN([C@H]2C[C@@H]3CC[C@H](C2)N3C)CCCN1
| 2,037,422,905
|
IXGPYTQBBXIWOI-APIJFGDWSA-N
| 251.418
| 1.686
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CN([C@@H]2C[C@H]3CC[C@@H](C2)N3C)CCCN1
| false
|
CCC1CCCCC(C2CC3CCC(C2)C3C)C1
|
C1CNCCN(C2CC3CCC(C2)N3)C1
| 251.418
| 75.8667
| 1.6855
| 3
| 1
|
C[C@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCO)C1CCCC1
| 725,023,585
|
UXAPYHBCCCUHOQ-NHCYSSNCSA-N
| 271.357
| 1.401
| 0
| 10
|
CDAE
| null |
C[C@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCO)C1CCCC1
| true
|
CCCC(CC(C)C(C)C(C)C(C)C)C1CCCC1
|
C1CCCC1
| 271.357
| 71.5553
| 1.4006
| 3
| 3
|
CC(C)CN(C[C@@H]1CCCN1)C(=O)CN1CCCC1
| 2,092,368,687
|
KYQVAJCOHIPVMS-AWEZNQCLSA-N
| 267.417
| 1.319
| 0
| 10
|
CDAE
| null |
CC(C)CN(C[C@@H]1CCCN1)C(=O)CN1CCCC1
| true
|
CC(C)CC(CC1CCCC1)C(C)CC1CCCC1
|
O=C(CN1CCCC1)NCC1CCCN1
| 267.417
| 78.1167
| 1.3188
| 3
| 1
|
CN[C@H](c1ncco1)[C@H](O)c1snnc1C1CCC1
| 2,349,959,623
|
JHDOKDUSOUOFFG-UWVGGRQHSA-N
| 280.353
| 1.788
| 0
| 10
|
CDAE
| null |
CN[C@H](c1ncco1)[C@H](O)c1snnc1C1CCC1
| true
|
CCC(C1CCCC1)C(C)C1CCCC1C1CCC1
|
c1coc(CCc2snnc2C2CCC2)n1
| 280.353
| 69.7645
| 1.7877
| 7
| 2
|
C[C@H]1CCCC[C@]1(CN)NS(=O)(=O)N(C)C1CCC1
| 2,089,252,112
|
PLRKZXLXUOBFHD-WCQYABFASA-N
| 289.445
| 1.213
| 0
| 10
|
CDAE
| null |
C[C@H]1CCCC[C@]1(CN)NS(=O)(=O)N(C)C1CCC1
| true
|
CCC1(CC(C)(C)C(C)C2CCC2)CCCCC1C
|
O=S(=O)(NC1CCCCC1)NC1CCC1
| 289.445
| 76.8749
| 1.2127
| 3
| 2
|
C[C@@H](c1cncc(Cl)c1)N1CCC[C@H](NCCO)C1
| 2,119,324,527
|
KJDXLNSKLFIFHX-FZMZJTMJSA-N
| 283.803
| 1.842
| 0
| 10
|
CDAE
| null |
C[C@@H](c1cncc(Cl)c1)N1CCC[C@H](NCCO)C1
| true
|
CCCCC1CCCC(C(C)C2CCCC(C)C2)C1
|
c1cncc(CN2CCCCC2)c1
| 283.803
| 77.3455
| 1.8423
| 4
| 2
|
CCc1nn(C[C@@H]2CCCS2(=O)=O)c(CC)c1C(C)=O
| 694,437,851
|
AQDOOCHYGVSIHE-NSHDSACASA-N
| 298.408
| 1.788
| 0
| 10
|
CDAE
| null |
CCc1nn(C[C@@H]2CCCS2(=O)=O)c(CC)c1C(C)=O
| true
|
CCC1CC(CC2CCCC2(C)C)C(CC)C1C(C)C
|
O=S1(=O)CCCC1Cn1cccn1
| 298.408
| 77.7963
| 1.7877
| 5
| 0
|
COC[C@@](C)(CN[C@H]1CCC[C@@H]2CN(C)C[C@@H]21)OC
| 2,332,534,045
|
ZNWFTENQZJGCPP-CBBWQLFWSA-N
| 270.417
| 1.358
| 0
| 10
|
CDAE
| null |
COC[C@@](C)(CN[C@H]1CCC[C@@H]2CN(C)C[C@@H]21)OC
| true
|
CCCC(C)(CC)CCC1CCCC2CC(C)CC12
|
C1CCC2CNCC2C1
| 270.417
| 77.4087
| 1.3578
| 4
| 1
|
COC(=O)NCCCNC[C@H]1CC2(CCCC2)O1
| 2,069,240,496
|
ALXBKGJJRHDYDA-LLVKDONJSA-N
| 256.346
| 1.424
| 0
| 10
|
CDAE
| null |
COC(=O)NCCCNC[C@H]1CC2(CCCC2)O1
| true
|
CCC(C)CCCCCCC1CC2(CCCC2)C1
|
C1CCC2(C1)CCO2
| 256.346
| 68.5834
| 1.4238
| 4
| 2
|
C[C@](CCCN)(C[C@@]12CCOC[C@@H]1C2)OCCC(=O)O
| 2,292,356,556
|
QJALWJGZOQRPQJ-QEJZJMRPSA-N
| 285.384
| 1.792
| 0
| 10
|
CDAE
| null |
C[C@](CCCN)(C[C@@]12CCOC[C@@H]1C2)OCCC(=O)O
| true
|
CCCCC(C)(CCCC(C)C)CC12CCCCC1C2
|
C1CC2CC2CO1
| 285.384
| 75.4912
| 1.792
| 4
| 2
|
CN(CCNC(=O)c1ccccn1)C[C@@H]1C[C@]12CCOC2
| 1,480,836,280
|
GBFRMHVPGDFBBX-BBRMVZONSA-N
| 289.379
| 1.17
| 0
| 10
|
CDAE
| null |
CN(CCNC(=O)c1ccccn1)C[C@@H]1C[C@]12CCOC2
| true
|
CC(CCCC(C)C1CCCCC1)CC1CC12CCCC2
|
O=C(NCCNCC1CC12CCOC2)c1ccccn1
| 289.379
| 80.0432
| 1.1698
| 4
| 1
|
CN(CCN1CCOC(C)(C)C1)C(=O)[C@@H]1[C@H]2CCCC[C@H]21
| 345,411,470
|
LAXOVBIJFFMCMD-FICVDOATSA-N
| 294.439
| 1.992
| 0
| 10
|
CDAE
| null |
CN(CCN1CCOC(C)(C)C1)C(=O)[C@H]1[C@@H]2CCCC[C@@H]21
| false
|
CC(CCC1CCCC(C)(C)C1)C(C)C1C2CCCCC21
|
O=C(NCCN1CCOCC1)C1C2CCCCC21
| 294.439
| 83.046
| 1.9918
| 3
| 0
|
C[C@](C(=O)O)(C1CCC1)N1[C@H]2CC[C@@H]1C[C@H]2CO
| 2,323,198,605
|
CULGIMIZYLVIKB-WSXWTOPLSA-N
| 253.342
| 1.475
| 0
| 10
|
CDAE
| null |
C[C@](C(=O)O)(C1CCC1)N1[C@@H]2CC[C@H]1[C@H](CO)C2
| false
|
CCC1CC2CCC1C2C(C)(C(C)C)C1CCC1
|
C1CC(CN2C3CCC2CC3)C1
| 253.342
| 67.2236
| 1.475
| 3
| 2
|
NCc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1Cl
| 2,266,908,660
|
SPHZMRKNQHJGJR-LLVKDONJSA-N
| 283.759
| 1.787
| 0
| 10
|
CDAE
| null |
NCc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1Cl
| true
|
CCC1CCC(CC(C)C2CCCC2CC)CC1C
|
O=C(Nc1ccccc1)N1CCCC1
| 283.759
| 75.1759
| 1.7873
| 3
| 3
|
Nc1ccc(F)cc1CN1CCO[C@H]([C@@H]2CCCO2)C1
| 2,171,773,176
|
OMWLGGPVSYXMQN-GJZGRUSLSA-N
| 280.343
| 1.788
| 0
| 10
|
CDAE
| null |
Nc1ccc(F)cc1CN1CCO[C@H]([C@@H]2CCCO2)C1
| true
|
CC1CCC(C)C(CC2CCCC(C3CCCC3)C2)C1
|
c1ccc(CN2CCOC(C3CCCO3)C2)cc1
| 280.343
| 74.8034
| 1.7877
| 4
| 1
|
N[C@H]1CN(Cc2ccn3nccc3c2)C2(CCC2)C1
| 2,111,390,629
|
UQRFQMPWZNVXNM-CYBMUJFWSA-N
| 256.353
| 1.79
| 0
| 10
|
CDAE
| null |
N[C@H]1CN(Cc2ccn3nccc3c2)C2(CCC2)C1
| true
|
CC1CC(CC2CCC3CCCC3C2)C2(CCC2)C1
|
c1cc2cc(CN3CCCC34CCC4)ccn2n1
| 256.353
| 74.7764
| 1.79
| 4
| 1
|
CNCCC[C@H](C)N1CC[C@@H]2CC[C@H](O)C[C@H]2C1
| 2,083,635,971
|
KUCFILUIRHYNHE-AJNGGQMLSA-N
| 254.418
| 1.857
| 0
| 10
|
CDAE
| null |
CNCCC[C@H](C)N1CC[C@@H]2CC[C@H](O)C[C@H]2C1
| true
|
CCCCCC(C)C1CCC2CCC(C)CC2C1
|
C1CCC2CNCCC2C1
| 254.418
| 75.6505
| 1.8574
| 3
| 2
|
CN(C)CC(C)(C)C(=O)N1CCC[C@H](c2ncc[nH]2)C1
| 1,968,894,566
|
XKLWNTIVPBFXLO-LBPRGKRZSA-N
| 278.4
| 1.704
| 0
| 10
|
CDAE
| null |
CN(C)CC(C)(C)C(=O)N1CCC[C@H](c2ncc[nH]2)C1
| true
|
CC(C)CC(C)(C)C(C)C1CCCC(C2CCCC2)C1
|
c1c[nH]c(C2CCCNC2)n1
| 278.4
| 79.4777
| 1.7035
| 3
| 1
|
CC(C)c1nc(=N[C@H](C)Cn2cccn2)[nH]s1
| 1,999,658,158
|
RKWUUTSDKLPNCP-SECBINFHSA-N
| 251.359
| 1.781
| 0
| 10
|
CDAE
| null |
CC(C)c1nc(=N[C@H](C)Cn2cccn2)[nH]s1
| true
|
CC(CC1CCCC1)CC1CCC(C(C)C)C1
|
c1cnn(CCN=c2ncs[nH]2)c1
| 251.359
| 67.8057
| 1.7805
| 5
| 1
|
CCCN[C@H](COCCCN(C)C)c1cn(CC)nn1
| 2,175,815,495
|
NVOLHQBCZGEWGQ-CQSZACIVSA-N
| 283.42
| 1.307
| 0
| 10
|
CDAE
| null |
CCCN[C@H](COCCCN(C)C)c1cn(CC)nn1
| true
|
CCCCC(CCCCCC(C)C)C1CCC(CC)C1
|
c1c[nH]nn1
| 283.42
| 80.7207
| 1.307
| 6
| 1
|
C[C@]12CCO[C@](CN3CCC4(CC3)C[C@H](O)CO4)(C1)C2
| 2,193,673,676
|
ZWPZZEOXBCTMOW-OFQRWUPVSA-N
| 281.396
| 1.561
| 0
| 10
|
CDAE
| null |
C[C@]12CCO[C@](CN3CCC4(CC3)C[C@H](O)CO4)(C1)C2
| true
|
CC1CCC2(CCC(CC34CCCC(C)(C3)C4)CC2)C1
|
C1COC2(C1)CCN(CC13CC(CCO1)C3)CC2
| 281.396
| 75.6218
| 1.5614
| 4
| 1
|
CC[C@H](C)C[C@H](N)C(=O)N1C[C@H](C)[C@H](O)C[C@@H]1C
| 2,032,207,490
|
MGMZAKZNYMJMJR-PJSNJIKXSA-N
| 256.39
| 1.368
| 0
| 10
|
CDAE
| null |
CC[C@H](C)C[C@H](N)C(=O)N1C[C@H](C)[C@H](O)C[C@@H]1C
| true
|
CCC(C)CC(C)C(C)C1CC(C)C(C)CC1C
|
C1CCNCC1
| 256.39
| 73.0102
| 1.3677
| 3
| 2
|
CC(C)CN1C[C@H](O)[C@H](NCc2nccn2C(C)C)C1
| 2,156,904,391
|
CHNGUSDFWLMYOZ-KGLIPLIRSA-N
| 280.416
| 1.255
| 0
| 10
|
CDAE
| null |
CC(C)CN1C[C@H](O)[C@H](NCc2nccn2C(C)C)C1
| true
|
CC(C)CC1CC(C)C(CCC2CCCC2C(C)C)C1
|
c1c[nH]c(CNC2CCNC2)n1
| 280.416
| 80.5245
| 1.2547
| 5
| 2
|
N=C(N)[C@H]1CN(Cc2ccc(F)c(Cl)c2)CCO1
| 231,056,374
|
IINYFMYHRPHHPZ-LLVKDONJSA-N
| 271.723
| 1.616
| 0
| 10
|
CDAE
| null |
N=C(N)[C@H]1CN(Cc2ccc(F)c(Cl)c2)CCO1
| true
|
CC(C)C1CCCC(CC2CCC(C)C(C)C2)C1
|
c1ccc(CN2CCOCC2)cc1
| 271.723
| 68.3411
| 1.61587
| 3
| 2
|
CN(CCC1(N)CCCC1)Cc1cccn2nncc12
| 2,186,046,175
|
IDKMLWIXFKCWQK-UHFFFAOYSA-N
| 273.384
| 1.823
| 0
| 10
|
CDAE
| null |
CN(CCC1(N)CCCC1)Cc1cccn2nncc12
| true
|
CC(CCC1(C)CCCC1)CC1CCCC2CCCC21
|
c1cc(CNCCC2CCCC2)c2cnnn2c1
| 273.384
| 79.3244
| 1.8227
| 5
| 1
|
CC(C)S(=O)(=O)C[C@H](C)N[C@H]1C[C@@H]2CSC[C@@H]2C1
| 2,051,025,152
|
ICEMMZGDXODKRG-WUHRBBMRSA-N
| 291.482
| 1.929
| 0
| 10
|
CDAE
| null |
CC(C)S(=O)(=O)C[C@H](C)N[C@@H]1C[C@H]2CSC[C@H]2C1
| false
|
CC(CC1CC2CCCC2C1)CC(C)(C)C(C)C
|
C1CC2CSCC2C1
| 291.482
| 78.8475
| 1.9293
| 4
| 1
|
CC(C)CSCCCNC(=O)CCc1cnn(C)n1
| 827,367,828
|
DUUSLYBHFBVHQJ-UHFFFAOYSA-N
| 284.429
| 1.643
| 0
| 10
|
CDAE
| null |
CC(C)CSCCCNC(=O)CCc1cnn(C)n1
| true
|
CC(C)CCCCCCC(C)CCC1CCC(C)C1
|
c1cn[nH]n1
| 284.429
| 79.1137
| 1.6432
| 5
| 1
|
CNC[C@@H]1CC[C@@H](CN(C)C[C@]23COC[C@H]2C3(F)F)C1
| 2,355,998,354
|
LYTALAVYCGZDTA-SYQHCUMBSA-N
| 288.382
| 1.836
| 0
| 10
|
CDAE
| null |
CNC[C@@H]1CC[C@@H](CN(C)C[C@]23COC[C@H]2C3(F)F)C1
| true
|
CCCC1CCC(CC(C)CC23CCCC2C3(C)C)C1
|
C1CCC(CNCC23COCC2C3)C1
| 288.382
| 73.9437
| 1.8356
| 3
| 1
|
CN[C@@H](c1cc(C)nc(C)c1)[C@@]1(O)CN2CCC1CC2
| 2,238,635,283
|
YMURTPMFUNYJDQ-JKSUJKDBSA-N
| 275.396
| 1.416
| 0
| 10
|
CDAE
| null |
CN[C@@H](c1cc(C)nc(C)c1)[C@@]1(O)CN2CCC1CC2
| true
|
CCC(C1CC(C)CC(C)C1)C1(C)CC2CCC1CC2
|
c1cc(CC2CN3CCC2CC3)ccn1
| 275.396
| 79.6255
| 1.41564
| 4
| 2
|
Cc1cc([C@H](C)NC(=O)N2CCC(C(N)=O)CC2)c(C)o1
| 67,727,270
|
XQGWMJQXQYWHGV-JTQLQIEISA-N
| 293.367
| 1.864
| 0
| 10
|
CDAE
| null |
Cc1cc([C@H](C)NC(=O)N2CCC(C(N)=O)CC2)c(C)o1
| true
|
CC1CC(C)C(C(C)CC(C)C2CCC(C(C)C)CC2)C1
|
O=C(NCc1ccoc1)N1CCCCC1
| 293.367
| 78.6201
| 1.86434
| 3
| 2
|
CCOC(=O)CCC(=O)Nc1ncn(C(C)C)n1
| 593,230,457
|
UUDIKRYRMDXNKE-UHFFFAOYSA-N
| 254.29
| 1.141
| 0
| 10
|
CDAE
| null |
CCOC(=O)CCC(=O)Nc1ncn(C(C)C)n1
| true
|
CCCC(C)CCC(C)CC1CCC(C(C)C)C1
|
c1nc[nH]n1
| 254.29
| 64.9037
| 1.1408
| 6
| 1
|
CCCOC[C@H]1CCCN1c1nc(F)ncc1N
| 2,041,054,870
|
YAXHZQNLEZXHKO-SECBINFHSA-N
| 254.309
| 1.593
| 0
| 10
|
CDAE
| null |
CCCOC[C@H]1CCCN1c1nc(F)ncc1N
| true
|
CCCCCC1CCCC1C1CC(C)CCC1C
|
c1cc(N2CCCC2)ncn1
| 254.309
| 67.8804
| 1.5933
| 5
| 1
|
CO[C@@H]1C[C@@H]2C[C@@](N[C@@H]3[C@H]4CCC[C@H]43)(C(=O)O)[C@H]2C1
| 2,348,756,280
|
ZDRJVQIIOHVUSI-DHEGVLMOSA-N
| 265.353
| 1.643
| 0
| 10
|
CDAE
| null |
CO[C@@H]1C[C@@H]2C[C@@](N[C@H]3[C@@H]4CCC[C@@H]43)(C(=O)O)[C@H]2C1
| false
|
CCC1CC2CC(CC3C4CCCC43)(C(C)C)C2C1
|
C1CC2CC(NC3C4CCCC43)C2C1
| 265.353
| 69.7495
| 1.6428
| 3
| 2
|
CN[C@@H](c1cc(N(C)C)ncn1)[C@@]1(O)C[C@@H]2CC[C@@H]2C1
| 2,158,048,693
|
HRGXCXPMQXYEOX-IDTSFGKNSA-N
| 276.384
| 1.354
| 0
| 10
|
CDAE
| null |
CN[C@@H](c1cc(N(C)C)ncn1)[C@]1(O)C[C@H]2CC[C@H]2C1
| false
|
CCC(C1CCCC(C(C)C)C1)C1(C)CC2CCC2C1
|
c1cc(CC2CC3CCC3C2)ncn1
| 276.384
| 78.5575
| 1.3542
| 5
| 2
|
CN(Cc1ccc(Cl)nc1)C(=O)[C@@H]1CCOC1
| 119,551,828
|
DHOOLMOYEBODLT-SNVBAGLBSA-N
| 254.717
| 1.73
| 0
| 10
|
CDAE
| null |
CN(Cc1ccc(Cl)nc1)C(=O)[C@@H]1CCOC1
| true
|
CC1CCC(CC(C)C(C)C2CCCC2)CC1
|
O=C(NCc1cccnc1)C1CCOC1
| 254.717
| 64.647
| 1.7299
| 3
| 0
|
CN[C@]1(C(N)=O)CCC[C@@H](O[C@@H]2C=CCC2)[C@H]1C
| 2,328,183,011
|
HGBGXEKQKAMBBR-HKUMRIAESA-N
| 252.358
| 1.354
| 0
| 10
|
CDAE
| null |
CN[C@]1(C(N)=O)CCC[C@@H](O[C@@H]2C=CCC2)[C@H]1C
| true
|
CCC1(C(C)C)CCCC(CC2CCCC2)C1C
|
C1=CC(OC2CCCCC2)CC1
| 252.358
| 71.0351
| 1.3537
| 3
| 2
|
OCc1cc(=NC[C@@H]2CCN2C2CC2)c(Cl)c[nH]1
| 2,314,747,094
|
XPMGYKJLHPLBGT-NSHDSACASA-N
| 267.76
| 1.298
| 0
| 10
|
CDAE
| null |
OCc1cc(=NC[C@@H]2CCN2C2CC2)c(Cl)c[nH]1
| true
|
CCC1CCC(C)C(CCC2CCC2C2CC2)C1
|
c1cc(=NCC2CCN2C2CC2)cc[nH]1
| 267.76
| 70.2885
| 1.2978
| 3
| 2
|
CC1(C)NC(=O)O[C@@H]1CN(Cc1ccccc1)C1COC1
| 2,210,028,255
|
ALIRJTCUKCNSDI-CQSZACIVSA-N
| 290.363
| 1.774
| 0
| 10
|
CDAE
| null |
CC1(C)NC(=O)O[C@@H]1CN(Cc1ccccc1)C1COC1
| true
|
CC1CC(CC(CC2CCCCC2)C2CCC2)C(C)(C)C1
|
O=C1NCC(CN(Cc2ccccc2)C2COC2)O1
| 290.363
| 78.9427
| 1.7744
| 4
| 1
|
Nc1ccc(N[C@H]2C[C@H]3[C@@H]4CC[C@@H](O4)[C@@H]23)c(C(=O)O)c1
| 2,356,936,076
|
BVURJDRLCFSSKY-DDNRWTCHSA-N
| 274.32
| 1.945
| 0
| 10
|
CDAE
| null |
Nc1ccc(N[C@H]2C[C@@H]3[C@H]2[C@H]2CC[C@@H]3O2)c(C(=O)O)c1
| false
|
CC1CCC(CC2CC3C4CCC(C4)C23)C(C(C)C)C1
|
c1ccc(NC2CC3C4CCC(O4)C23)cc1
| 274.32
| 74.7164
| 1.9448
| 4
| 3
|
Cc1nnccc1C(=O)NCC1CC2(CC(N)C2)C1
| 2,108,263,390
|
MLZFMEFSKPRBTH-UHFFFAOYSA-N
| 260.341
| 1.032
| 0
| 10
|
CDAE
| null |
Cc1nnccc1C(=O)NCC1CC2(CC(N)C2)C1
| true
|
CC1CC2(C1)CC(CCC(C)C1CCCCC1C)C2
|
O=C(NCC1CC2(CCC2)C1)c1ccnnc1
| 260.341
| 71.4686
| 1.03232
| 4
| 2
|
CCCN[C@H](c1cnn[nH]1)c1ncnn1CC(C)C
| 2,103,416,948
|
NZARJJNGQZHDEG-LLVKDONJSA-N
| 263.349
| 1.141
| 0
| 10
|
CDAE
| null |
CCCN[C@H](c1cnn[nH]1)c1ncnn1CC(C)C
| true
|
CCCCC(C1CCCC1)C1CCCC1CC(C)C
|
c1n[nH]c(Cc2cnn[nH]2)n1
| 263.349
| 71.3794
| 1.1412
| 6
| 2
|
N=C(NO)c1ncccc1CN1CC[C@@]2(CCCO2)C1
| 2,145,052,442
|
ZQJBSSVJPHEMOD-AWEZNQCLSA-N
| 276.34
| 1.141
| 0
| 10
|
CDAE
| null |
N=C(NO)c1ncccc1CN1CC[C@@]2(CCCO2)C1
| true
|
CCC(C)C1CCCCC1CC1CCC2(CCCC2)C1
|
c1cncc(CN2CCC3(CCCO3)C2)c1
| 276.34
| 73.7989
| 1.14067
| 5
| 3
|
COc1cc([C@H](Cc2cn3ccsc3n2)NN)sn1
| 400,327,946
|
ZRZKSAVWOVJNLQ-QMMMGPOBSA-N
| 295.393
| 1.608
| 0
| 10
|
CDAE
| null |
COc1cc([C@H](Cc2cn3ccsc3n2)NN)sn1
| true
|
CCC1CCC(C(CC)CC2CC3CCCC3C2)C1
|
c1cc(CCc2cn3ccsc3n2)sn1
| 295.393
| 75.5031
| 1.608
| 8
| 2
|
C[C@@H]1CC[C@@](O)(CNC(=O)[C@H]2CCCCNC2)C1
| 2,081,788,264
|
IIZSTZOFPSXTKZ-DYEKYZERSA-N
| 254.374
| 1.043
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@@](O)(CNC(=O)[C@H]2CCCCNC2)C1
| true
|
CC1CCC(C)(CCC(C)C2CCCCCC2)C1
|
O=C(NCC1CCCC1)C1CCCCNC1
| 254.374
| 71.1852
| 1.0434
| 3
| 3
|
CN=c1cc(CN(C)C[C@]23CCOC[C@H]2C3)nc(C)[nH]1
| 2,194,481,229
|
PXAVDKKZOCBCQB-IUODEOHRSA-N
| 276.384
| 1.107
| 0
| 10
|
CDAE
| null |
CN=c1cc(CN(C)C[C@]23CCOC[C@H]2C3)nc(C)[nH]1
| true
|
CCC1CC(C)CC(CC(C)CC23CCCCC2C3)C1
|
N=c1cc(CNCC23CCOCC2C3)nc[nH]1
| 276.384
| 77.1217
| 1.10702
| 4
| 1
|
CCc1cnnc([C@H](N)[C@H](O)[C@@H]2CC23CCCC3)c1
| 2,273,126,403
|
XKHDNSKWSLALRT-FPMFFAJLSA-N
| 261.369
| 1.98
| 0
| 10
|
CDAE
| null |
CCc1cnnc([C@H](N)[C@H](O)[C@@H]2CC23CCCC3)c1
| true
|
CCC1CCCC(C(C)C(C)C2CC23CCCC3)C1
|
c1cnnc(CCC2CC23CCCC3)c1
| 261.369
| 73.3532
| 1.98
| 4
| 2
|
CN1CCC12CC(CN[C@@H]1C[C@H]3[C@H]4CC[C@@H](O4)[C@@H]13)C2
| 2,132,169,525
|
JCEFCWNYTLVUEE-UUIRPPLBSA-N
| 262.397
| 1.626
| 0
| 10
|
CDAE
| null |
CN1CCC12CC(CN[C@@H]1C[C@@H]3[C@H]1[C@H]1CC[C@H]3O1)C2
| false
|
CC1CCC12CC(CCC1CC3C4CCC(C4)C13)C2
|
C1CC2(CC(CNC3CC4C5CCC(O5)C34)C2)N1
| 262.397
| 73.9847
| 1.6262
| 3
| 1
|
CCn1ncnc1CN1C[C@H](C(C)C)NCC[C@H]1C
| 250,450,994
|
LQNJTNLQLYCIQE-CHWSQXEVSA-N
| 265.405
| 1.506
| 0
| 10
|
CDAE
| null |
CCn1ncnc1CN1C[C@H](C(C)C)NCC[C@H]1C
| true
|
CCC1CCCC1CC1CC(C(C)C)CCCC1C
|
c1n[nH]c(CN2CCCNCC2)n1
| 265.405
| 76.8137
| 1.5064
| 5
| 1
|
COc1cc(CN(C)c2ncc(N)s2)cc(OC)n1
| 2,110,725,641
|
FNWYEEORPBNTNH-UHFFFAOYSA-N
| 280.353
| 1.774
| 0
| 10
|
CDAE
| null |
COc1cc(CN(C)c2ncc(N)s2)cc(OC)n1
| true
|
CCC1CC(CC)CC(CC(C)C2CCC(C)C2)C1
|
c1cc(CNc2nccs2)ccn1
| 280.353
| 75.9744
| 1.7739
| 7
| 1
|
CC[C@@H]1C[C@H]1NC(=O)Nc1cc(COC)ncn1
| 515,032,638
|
VPQDBUZZITWNSJ-PSASIEDQSA-N
| 250.302
| 1.543
| 0
| 10
|
CDAE
| null |
CC[C@@H]1C[C@H]1NC(=O)Nc1cc(COC)ncn1
| true
|
CCCC1CCCC(CC(C)CC2CC2CC)C1
|
O=C(Nc1ccncn1)NC1CC1
| 250.302
| 67.0854
| 1.543
| 4
| 2
|
COC[C@@H]1CCOCCN1C[C@H]1CC2(CCCC2)O1
| 2,133,028,979
|
CVUXAQFNJJFHGU-UONOGXRCSA-N
| 269.385
| 1.825
| 0
| 10
|
CDAE
| null |
COC[C@@H]1CCOCCN1C[C@H]1CC2(CCCC2)O1
| true
|
CCCC1CCCCCC1CC1CC2(CCCC2)C1
|
C1COCCN(CC2CC3(CCCC3)O2)C1
| 269.385
| 73.362
| 1.8254
| 4
| 0
|
CCCN[C@H](CN1C[C@H](OC)CC1=O)C1CC2(CC2)C1
| 2,203,761,157
|
OCQXFAAUIZXAKF-ZIAGYGMSSA-N
| 280.412
| 1.792
| 0
| 10
|
CDAE
| null |
CCCN[C@H](CN1C[C@H](OC)CC1=O)C1CC2(CC2)C1
| true
|
CCCCC(CC1CC(CC)CC1C)C1CC2(CC2)C1
|
O=C1CCCN1CCC1CC2(CC2)C1
| 280.412
| 78.4667
| 1.7921
| 3
| 1
|
CC(C)(C)[C@H](NC(=O)N[C@@H]1C[C@@H]2CCC[C@@H]21)C(=O)O
| 929,057,460
|
HCNRCVGOSWNXHP-UKKRHICBSA-N
| 268.357
| 1.974
| 0
| 10
|
CDAE
| null |
CC(C)(C)[C@H](NC(=O)N[C@@H]1C[C@@H]2CCC[C@@H]21)C(=O)O
| true
|
CC(CC1CC2CCCC21)CC(C(C)C)C(C)(C)C
|
C1CC2CCC2C1
| 268.357
| 71.7822
| 1.9735
| 2
| 3
|
CC(C)C[C@@H](NC(=O)/C(C#N)=C\NC1CCCC1)C(=O)O
| 217,154,839
|
MYXFIRDENMFMNW-PRWOLLLXSA-N
| 293.367
| 1.542
| 0
| 10
|
CDAE
| null |
CC(C)C[C@@H](NC(=O)/C(C#N)=C\NC1CCCC1)C(=O)O
| true
|
CCC(CCC1CCCC1)C(C)CC(CC(C)C)C(C)C
|
C1CCCC1
| 293.367
| 78.1092
| 1.54158
| 4
| 3
|
Cc1nc(C)c(CC(=O)C[C@@H]2CSCCN2)s1
| 691,271,047
|
BSAOTFVEKUJMTO-SNVBAGLBSA-N
| 270.423
| 1.967
| 0
| 10
|
CDAE
| null |
Cc1nc(C)c(CC(=O)C[C@@H]2CSCCN2)s1
| true
|
CC(CC1CCCCC1)CC1CC(C)CC1C
|
O=C(Cc1cncs1)CC1CSCCN1
| 270.423
| 74.0317
| 1.96664
| 5
| 1
|
Cc1nnc(=NCc2cc(C(F)(F)F)no2)[nH]c1C
| 1,965,557,371
|
BJJMEENAZSOFOU-UHFFFAOYSA-N
| 273.218
| 1.529
| 0
| 10
|
CDAE
| null |
Cc1nnc(=NCc2cc(C(F)(F)F)no2)[nH]c1C
| true
|
CC1CCC(CCC2CCC(C(C)(C)C)C2)CC1C
|
c1c[nH]c(=NCc2ccno2)nn1
| 273.218
| 56.6287
| 1.52924
| 5
| 1
|
CC(C)(C)OC(=O)CN[S@@](=O)c1ccccc1
| 2,010,165,757
|
CFHNRLZGDGUDSK-KRWDZBQOSA-N
| 255.339
| 1.641
| 0
| 10
|
CDAE
| null |
CC(C)(C)OC(=O)CN[S@@](=O)c1ccccc1
| true
|
CC(CCC(C)C1CCCCC1)CC(C)(C)C
|
c1ccccc1
| 255.339
| 66.6981
| 1.6405
| 3
| 1
|
C[C@@H](CNCC1(O)CCC(C(=O)O)CC1)OC(C)(C)C
| 2,192,165,766
|
IIILOVWPTIQOOL-BZUNDVKYSA-N
| 287.4
| 1.786
| 0
| 10
|
CDAE
| null |
C[C@@H](CNCC1(O)CCC(C(=O)O)CC1)OC(C)(C)C
| true
|
CC(CCCC1(C)CCC(C(C)C)CC1)CC(C)(C)C
|
C1CCCCC1
| 287.4
| 77.7133
| 1.7855
| 4
| 3
|
CCN=c1cc(C(=O)N[C@H]2CCC3(CCC3)C2)nc[nH]1
| 2,161,866,343
|
TUMNXZIKORBANA-NSHDSACASA-N
| 274.368
| 1.783
| 0
| 10
|
CDAE
| null |
CCN=c1cc(C(=O)N[C@H]2CCC3(CCC3)C2)nc[nH]1
| true
|
CCCC1CCCC(C(C)CC2CCC3(CCC3)C2)C1
|
N=c1cc(C(=O)NC2CCC3(CCC3)C2)nc[nH]1
| 274.368
| 76.0809
| 1.7829
| 3
| 2
|
CC(C)(C)OCCOC(=O)C[C@@H]1CNC2(CC2)CO1
| 2,128,562,453
|
VVHOOJYYYZTUPT-LLVKDONJSA-N
| 271.357
| 1.256
| 0
| 10
|
CDAE
| null |
CC(C)(C)OCCOC(=O)C[C@@H]1CNC2(CC2)CO1
| true
|
CC(CCCCC(C)(C)C)CC1CCC2(CC1)CC2
|
C1COCC2(CC2)N1
| 271.357
| 70.9887
| 1.2558
| 5
| 1
|
CCN=c1[nH]cc(Cl)c(=N[C@H]2CC[C@@H](COC)C2)[nH]1
| 1,918,599,290
|
FSCLBPRLPQRTLB-ZJUUUORDSA-N
| 284.791
| 1.633
| 0
| 10
|
CDAE
| null |
CCN=c1[nH]cc(Cl)c(=N[C@H]2CC[C@@H](COC)C2)[nH]1
| true
|
CCCC1CCC(CC2CC(CCC)CCC2C)C1
|
N=c1[nH]ccc(=NC2CCCC2)[nH]1
| 284.791
| 74.8254
| 1.6326
| 3
| 2
|
COC(=O)[C@H](N)[C@@H](C)N1CCCC[C@@H]1C1CCCC1
| 2,115,064,992
|
OVDGGCQQJZYTSO-MRVWCRGKSA-N
| 268.401
| 1.92
| 0
| 10
|
CDAE
| null |
COC(=O)[C@H](N)[C@@H](C)N1CCCC[C@@H]1C1CCCC1
| true
|
CCC(C)C(C)C(C)C1CCCCC1C1CCCC1
|
C1CCC(C2CCCC2)NC1
| 268.401
| 75.7564
| 1.9199
| 4
| 1
|
CC[C@@](CN)([C@H]1CCOC1)N1C[C@@H]2CN(C)C[C@]2(C)C1
| 2,353,926,624
|
ULJHIDVOUHNELA-CAOSSQGBSA-N
| 281.444
| 1.014
| 0
| 10
|
CDAE
| null |
CC[C@@](CN)([C@H]1CCOC1)N1C[C@@H]2CN(C)C[C@]2(C)C1
| true
|
CCC(CC)(C1CCCC1)C1CC2CC(C)CC2(C)C1
|
C1CC(CN2CC3CNCC3C2)CO1
| 281.444
| 81.6694
| 1.0139
| 4
| 1
|
Clc1cnc(N2CCOC3(CNC3)C2)c(Cl)c1
| 2,250,766,624
|
ZGJLSFXMWJHFML-UHFFFAOYSA-N
| 274.151
| 1.567
| 0
| 10
|
CDAE
| null |
Clc1cnc(N2CCOC3(CNC3)C2)c(Cl)c1
| true
|
CC1CCC(C2CCCC3(CCC3)C2)C(C)C1
|
c1ccc(N2CCOC3(CNC3)C2)nc1
| 274.151
| 68.0227
| 1.567
| 4
| 1
|
CNc1cc(C)ccc1C(=O)N(C)C[C@@H](O)COC
| 94,924,158
|
DWRZFZDODZAENG-LLVKDONJSA-N
| 266.341
| 1.116
| 0
| 10
|
CDAE
| null |
CNc1cc(C)ccc1C(=O)N(C)C[C@@H](O)COC
| true
|
CCCC(C)CC(C)C(C)C1CCC(C)CC1CC
|
c1ccccc1
| 266.341
| 75.569
| 1.11602
| 4
| 2
|
CCc1nsc([C@]2(OCCC(=O)O)CNC2(C)C)n1
| 2,275,951,249
|
XKOGIDITODUYPX-GFCCVEGCSA-N
| 285.369
| 1.169
| 0
| 10
|
CDAE
| null |
CCc1nsc([C@]2(OCCC(=O)O)CNC2(C)C)n1
| true
|
CCC1CCC(C2(CCCC(C)C)CCC2(C)C)C1
|
c1nsc(C2CNC2)n1
| 285.369
| 71.2515
| 1.1689
| 6
| 2
|
CCOC(=O)[C@]1(Cc2nccs2)COCCC1=O
| 233,706,114
|
SEJWOEYDUIMXNF-GFCCVEGCSA-N
| 269.322
| 1.225
| 0
| 10
|
CDAE
| null |
CCOC(=O)[C@]1(Cc2nccs2)COCCC1=O
| true
|
CCCC(C)C1(CC2CCCC2)CCCCC1C
|
O=C1CCOCC1Cc1nccs1
| 269.322
| 65.327
| 1.2245
| 6
| 0
|
O[C@H](c1ncc(C(F)F)s1)[C@@H]1[C@H]2NCCO[C@H]12
| 1,949,111,608
|
PXJXKTOLTMVTAV-FKSUSPILSA-N
| 262.281
| 1.101
| 0
| 10
|
CDAE
| null |
O[C@H](c1ncc(C(F)F)s1)[C@@H]1[C@H]2NCCO[C@@H]21
| false
|
CC(C)C1CCC(C(C)C2C3CCCCC32)C1
|
c1csc(CC2C3NCCOC23)n1
| 262.281
| 57.0515
| 1.1009
| 5
| 2
|
CC[C@@H]1[C@H]2CNC[C@@H]2CN1Cc1csnc1OC
| 712,843,703
|
PMZQZCWFGKTNBT-ADEWGFFLSA-N
| 267.398
| 1.582
| 0
| 10
|
CDAE
| null |
CC[C@@H]1[C@H]2CNC[C@@H]2CN1Cc1csnc1OC
| true
|
CCC1CCCC1CC1CC2CCCC2C1CC
|
c1nscc1CN1CC2CNCC2C1
| 267.398
| 73.0047
| 1.5815
| 5
| 1
|
CC1(C)CC[C@H](C(=O)NCCCP(C)(C)=O)NC1
| 1,969,970,021
|
AJIWGIYQDNCQRA-LLVKDONJSA-N
| 274.345
| 1.894
| 0
| 10
|
CDAE
| null |
CC1(C)CC[C@H](C(=O)NCCCP(C)(C)=O)NC1
| true
|
CC(CCCCC(C)(C)C)C1CCC(C)(C)CC1
|
C1CCNCC1
| 274.345
| 76.7539
| 1.8936
| 3
| 2
|
COC[C@@H]1CC[C@@H]1N(C)c1c(CN)c(C)nn1C
| 2,086,267,379
|
MPXIWWZOISGRLB-JQWIXIFHSA-N
| 252.362
| 1.048
| 0
| 10
|
CDAE
| null |
COC[C@@H]1CC[C@@H]1N(C)c1c(CN)c(C)nn1C
| true
|
CCCC1CCC1C(C)C1C(C)CC(C)C1CC
|
c1cc(NC2CCC2)[nH]n1
| 252.362
| 72.6274
| 1.04842
| 5
| 1
|
CC[C@H](C(=O)N[C@@H]1COC(C)(C)[C@@H]1O)c1ccccc1
| 2,199,431,344
|
KFAHQJNOGFMIPB-BFHYXJOUSA-N
| 277.364
| 1.835
| 0
| 10
|
CDAE
| null |
CC[C@H](C(=O)N[C@@H]1COC(C)(C)[C@@H]1O)c1ccccc1
| true
|
CCC(C(C)CC1CCC(C)(C)C1C)C1CCCCC1
|
O=C(Cc1ccccc1)NC1CCOC1
| 277.364
| 77.4425
| 1.8347
| 3
| 2
|
Cc1nc(N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)O)n2c1CCC2
| 2,178,038,674
|
XJBAOXREGXCDCS-DMDPSCGWSA-N
| 275.352
| 1.827
| 0
| 10
|
CDAE
| null |
Cc1nc(N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)O)n2c1CCC2
| true
|
CC(C)C1C2CCCC2CC1C1CC(C)C2CCCC21
|
c1nc(N2CC3CCCC3C2)n2c1CCC2
| 275.352
| 74.8858
| 1.82722
| 4
| 1
|
CO[C@@H]1CNC[C@H](c2nc(Cc3cnsc3)no2)C1
| 2,271,380,445
|
PTLVCPQSEKSQQR-ZJUUUORDSA-N
| 280.353
| 1.209
| 0
| 10
|
CDAE
| null |
CO[C@@H]1CNC[C@H](c2nc(Cc3cnsc3)no2)C1
| true
|
CCC1CCCC(C2CCC(CC3CCCC3)C2)C1
|
c1nscc1Cc1noc(C2CCCNC2)n1
| 280.353
| 70.2427
| 1.2088
| 7
| 1
|
CN(C[C@@H]1CCC[C@H](F)C1)C(=O)[C@]1(O)CCCNC1
| 2,126,933,718
|
IQSPIPFBKGNXBR-DYEKYZERSA-N
| 272.364
| 1.088
| 0
| 10
|
CDAE
| null |
CN(C[C@@H]1CCC[C@H](F)C1)C(=O)[C@]1(O)CCCNC1
| true
|
CC1CCCC(CC(C)C(C)C2(C)CCCCC2)C1
|
O=C(NCC1CCCCC1)C1CCCNC1
| 272.364
| 71.5445
| 1.0876
| 3
| 2
|
CN1CCCN([C@]2(C(=O)O)CC[C@@H]3CC[C@H]32)CCC1
| 2,345,717,479
|
IOVQGIDYASPZKS-GZBFAFLISA-N
| 266.385
| 1.657
| 0
| 10
|
CDAE
| null |
CN1CCCN([C@]2(C(=O)O)CC[C@@H]3CC[C@H]32)CCC1
| true
|
CC1CCCC(C2(C(C)C)CCC3CCC32)CCC1
|
C1CNCCCN(C2CCC3CCC32)C1
| 266.385
| 74.1188
| 1.6574
| 3
| 1
|
CC(C)(C)OC(=O)NCCONC(=O)CC(F)(F)F
| 1,923,616,464
|
IZEMIHRJKIQIBV-UHFFFAOYSA-N
| 286.25
| 1.511
| 0
| 10
|
CDAE
| null |
CC(C)(C)OC(=O)NCCONC(=O)CC(F)(F)F
| true
|
CC(CCCCCC(C)CC(C)(C)C)CC(C)(C)C
| 286.25
| 59.0034
| 1.5113
| 4
| 2
|
|
CN(CCOC(F)F)C[C@@H]1CCCC[C@@H]1CO
| 2,026,702,776
|
IVTYPFNWBGESJY-WDEREUQCSA-N
| 251.317
| 1.956
| 0
| 10
|
CDAE
| null |
CN(CCOC(F)F)C[C@@H]1CCCC[C@@H]1CO
| true
|
CCC1CCCCC1CC(C)CCCC(C)C
|
C1CCCCC1
| 251.317
| 61.9868
| 1.9561
| 3
| 1
|
COC(=O)c1ccc([C@@H](O)[C@H]2CC(F)(F)CN2)o1
| 2,077,007,180
|
GMEKQBFBPBLLAS-MUWHJKNJSA-N
| 261.224
| 1.097
| 0
| 10
|
CDAE
| null |
COC(=O)c1ccc([C@@H](O)[C@H]2CC(F)(F)CN2)o1
| true
|
CCC(C)C1CCC(C(C)C2CCC(C)(C)C2)C1
|
c1coc(CC2CCCN2)c1
| 261.224
| 56.362
| 1.0968
| 5
| 2
|
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