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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C[C@@H]1CCOC[C@@H]1OC(=O)[C@]1(C(F)(F)F)CCNC1
| 2,096,202,846
|
JPUCHFOZKGHZPZ-YWVKMMECSA-N
| 281.274
| 1.497
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCOC[C@@H]1OC(=O)[C@]1(C(F)(F)F)CCNC1
| true
|
CC1CCCCC1CC(C)C1(C(C)(C)C)CCCC1
|
O=C(OC1CCCOC1)C1CCNC1
| 281.274
| 60.4547
| 1.4966
| 4
| 1
|
O=C(N[C@@H]1C[C@H]2CNC[C@H]21)c1ccc2nsnc2c1
| 1,971,090,887
|
IVKFRDCUFSMTCE-IQJOONFLSA-N
| 274.349
| 1.029
| 0
| 10
|
CDAE
| null |
O=C(N[C@@H]1C[C@H]2CNC[C@H]21)c1ccc2nsnc2c1
| true
|
CC(CC1CC2CCCC21)C1CCC2CCCC2C1
|
O=C(NC1CC2CNCC21)c1ccc2nsnc2c1
| 274.349
| 73.1359
| 1.029
| 5
| 2
|
CN[C@@H]1[C@H](CN2C[C@@H](O)[C@H](C3CC3)C2)CCCC12CC2
| 2,173,543,460
|
MUTKURPYIOTDJY-CAOSSQGBSA-N
| 278.44
| 1.857
| 0
| 10
|
CDAE
| null |
CN[C@@H]1[C@H](CN2C[C@@H](O)[C@H](C3CC3)C2)CCCC12CC2
| true
|
CCC1C(CC2CC(C)C(C3CC3)C2)CCCC12CC2
|
C1CC(CN2CCC(C3CC3)C2)CC2(C1)CC2
| 278.44
| 80.5165
| 1.8574
| 3
| 2
|
C[C@H](NC(=O)N(C)CCCCC(=O)O)c1ccon1
| 1,971,654,996
|
RKCWMVSAJNTAOY-VIFPVBQESA-N
| 269.301
| 1.632
| 0
| 10
|
CDAE
| null |
C[C@H](NC(=O)N(C)CCCCC(=O)O)c1ccon1
| true
|
CC(C)CCCCC(C)C(C)CC(C)C1CCCC1
|
c1cnoc1
| 269.301
| 67.5665
| 1.6319
| 4
| 2
|
NC(=O)c1c[nH]nc1NC(=O)C=Cc1ccccc1Cl
| 2,325,198,449
|
QQLPYQYGTDBVPP-UHFFFAOYSA-N
| 290.71
| 1.814
| 0
| 10
|
CDAE
| null |
NC(=O)c1c[nH]nc1NC(=O)C=Cc1ccccc1Cl
| true
|
CC(CCC1CCCCC1C)CC1CCCC1C(C)C
|
O=C(C=Cc1ccccc1)Nc1cc[nH]n1
| 290.71
| 76.2213
| 1.8139
| 3
| 3
|
CN(C[C@H]1CCCN1)C(=O)[C@@]12CCCCN1CCC2
| 2,129,566,703
|
MSBRIWREZKCGGF-HIFRSBDPSA-N
| 265.401
| 1.215
| 0
| 10
|
CDAE
| null |
CN(C[C@H]1CCCN1)C(=O)[C@@]12CCCCN1CCC2
| true
|
CC(CC1CCCC1)C(C)C12CCCCC1CCC2
|
O=C(NCC1CCCN1)C12CCCCN1CCC2
| 265.401
| 76.0507
| 1.2153
| 3
| 1
|
COCc1ocnc1CN1CC(N2CCC[C@@H](C)C2)C1
| 2,188,402,973
|
IEAXPVOPZQULSH-GFCCVEGCSA-N
| 279.384
| 1.737
| 0
| 10
|
CDAE
| null |
COCc1ocnc1CN1CC(N2CCC[C@@H](C)C2)C1
| true
|
CCCC1CCCC1CC1CC(C2CCCC(C)C2)C1
|
c1nc(CN2CC(N3CCCCC3)C2)co1
| 279.384
| 76.252
| 1.7371
| 5
| 0
|
CCOc1ncccc1C(=O)NC1CCC(O)CC1
| 253,382,857
|
JMTULAWUHPSHFF-UHFFFAOYSA-N
| 264.325
| 1.514
| 0
| 10
|
CDAE
| null |
CCOc1ncccc1C(=O)NC1CCC(O)CC1
| true
|
CCCC1CCCCC1C(C)CC1CCC(C)CC1
|
O=C(NC1CCCCC1)c1cccnc1
| 264.325
| 71.135
| 1.5136
| 4
| 2
|
CCN(C(=O)[C@@H]1NCCC12CCCC2)C1COC1
| 2,058,788,742
|
VJOPCLGRZMKGPB-LBPRGKRZSA-N
| 252.358
| 1.156
| 0
| 10
|
CDAE
| null |
CCN(C(=O)[C@@H]1NCCC12CCCC2)C1COC1
| true
|
CCC(C1CCC1)C(C)C1CCCC12CCCC2
|
O=C(NC1COC1)C1NCCC12CCCC2
| 252.358
| 69.3027
| 1.156
| 3
| 1
|
CCn1cc(CN2C[C@H](O)CC(C)(C)C2)c(C)n1
| 895,847,365
|
BXUZSWQNTUSSCP-CYBMUJFWSA-N
| 251.374
| 1.804
| 0
| 10
|
CDAE
| null |
CCn1cc(CN2C[C@H](O)CC(C)(C)C2)c(C)n1
| true
|
CCC1CC(C)C(CC2CC(C)CC(C)(C)C2)C1
|
c1n[nH]cc1CN1CCCCC1
| 251.374
| 72.3198
| 1.80422
| 4
| 1
|
CC[C@@H](C)[C@H](N)CC(=O)NCC[C@H]1C[C@@H](OC)C1
| 2,049,042,881
|
SOBSOOXWFYOQPF-FVCCEPFGSA-N
| 256.39
| 1.681
| 0
| 10
|
CDAE
| null |
CC[C@@H](C)[C@H](N)CC(=O)NCC[C@H]1C[C@@H](OC)C1
| true
|
CCC1CC(CCCC(C)CC(C)C(C)CC)C1
|
C1CCC1
| 256.39
| 73.1951
| 1.6812
| 3
| 2
|
CC[C@H]1CN([C@@H](CN)Cc2ccccc2)CCN1C
| 216,502,734
|
FSFQIUJBSFIILY-JKSUJKDBSA-N
| 261.413
| 1.582
| 0
| 10
|
CDAE
| null |
CC[C@H]1CN([C@@H](CN)Cc2ccccc2)CCN1C
| true
|
CCC1CC(C(CC)CC2CCCCC2)CCC1C
|
c1ccc(CCN2CCNCC2)cc1
| 261.413
| 81.2704
| 1.5824
| 3
| 1
|
CN(c1nccc(CO)c1F)C1CCC2(CC1)OCCO2
| 1,970,689,246
|
LJPUWIDUGSUPSL-UHFFFAOYSA-N
| 296.342
| 1.835
| 0
| 10
|
CDAE
| null |
CN(c1nccc(CO)c1F)C1CCC2(CC1)OCCO2
| true
|
CCC1CCCC(C(C)C2CCC3(CCCC3)CC2)C1C
|
c1ccc(NC2CCC3(CC2)OCCO3)nc1
| 296.342
| 75.4118
| 1.8349
| 5
| 1
|
CN(Cc1ccn(C)n1)[C@@H]1COCC2(CCCC2)[C@@H]1N
| 2,149,679,243
|
YWXBSGLDELYZOI-ZIAGYGMSSA-N
| 278.4
| 1.138
| 0
| 10
|
CDAE
| null |
CN(Cc1ccn(C)n1)[C@@H]1COCC2(CCCC2)[C@@H]1N
| true
|
CC1CCC(CC(C)C2CCCC3(CCCC3)C2C)C1
|
c1cc(CNC2COCC3(CCCC3)C2)n[nH]1
| 278.4
| 78.1584
| 1.1384
| 5
| 1
|
NCC1CCC(C(=O)N2CC([C@@H]3CC3(F)F)C2)CC1
| 2,097,391,691
|
VZQKWJLQGKYSLU-CBINBANVSA-N
| 272.339
| 1.865
| 0
| 10
|
CDAE
| null |
NCC1CCC(C(=O)N2CC([C@@H]3CC3(F)F)C2)CC1
| true
|
CCC1CCC(C(C)C2CC(C3CC3(C)C)C2)CC1
|
O=C(C1CCCCC1)N1CC(C2CC2)C1
| 272.339
| 67.6264
| 1.8651
| 2
| 1
|
C[C@H]1C(COC(=O)[C@H](N)COCc2ccccc2)[C@@H]1C
| 1,882,512,693
|
LQKHJVVFTNZJQT-LALPHHSUSA-N
| 277.364
| 1.976
| 0
| 10
|
CDAE
| null |
C[C@H]1C(COC(=O)[C@H](N)COCc2ccccc2)[C@@H]1C
| true
|
CC(CCCC1CCCCC1)C(C)CCC1C(C)C1C
|
O=C(CCOCc1ccccc1)OCC1CC1
| 277.364
| 76.8504
| 1.9757
| 4
| 1
|
CCN1CCO[C@@H](CNC)[C@H]1c1ccc(OC)cc1F
| 404,868,440
|
XCJMUGCBIBXFDI-LSDHHAIUSA-N
| 282.359
| 1.816
| 0
| 10
|
CDAE
| null |
CCN1CCO[C@@H](CNC)[C@H]1c1ccc(OC)cc1F
| true
|
CCCC1CCCC(CC)C1C1CCC(CC)CC1C
|
c1ccc(C2COCCN2)cc1
| 282.359
| 76.6067
| 1.8155
| 4
| 1
|
Nc1cc(=NCCCOCc2ccccc2)nc2nc[nH]n12
| 1,930,735,771
|
SVYFCCYGRGOYQI-UHFFFAOYSA-N
| 298.35
| 1.147
| 0
| 10
|
CDAE
| null |
Nc1cc(=NCCCOCc2ccccc2)nc2nc[nH]n12
| true
|
CC1CC(CCCCCCC2CCCCC2)CC2CCCC12
|
c1ccc(COCCCN=c2ccn3[nH]cnc3n2)cc1
| 298.35
| 82.8951
| 1.1472
| 6
| 2
|
O=C(c1cc2c(o1)CCCC2)[C@@H]1CCCS1(=O)=O
| 2,027,394,816
|
IJOVUNZQFUNRGT-LBPRGKRZSA-N
| 268.334
| 1.918
| 0
| 10
|
CDAE
| null |
O=C(c1cc2c(o1)CCCC2)[C@@H]1CCCS1(=O)=O
| true
|
CC(C1CC2CCCCC2C1)C1CCCC1(C)C
|
O=C(c1cc2c(o1)CCCC2)C1CCCS1(=O)=O
| 268.334
| 66.4893
| 1.9183
| 4
| 0
|
C[C@@H]1CC[C@H]([C@H](N)CN[C@H](C)[C@@H]2C[C@H]3CC[C@H]2O3)O1
| 2,116,053,986
|
QBQKLFLVFDGFFF-FUEFRXRESA-N
| 268.401
| 1.427
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@H]([C@H](N)CN[C@H](C)[C@@H]2C[C@H]3CC[C@H]2O3)O1
| true
|
CC1CCC(C(C)CCC(C)C2CC3CCC2C3)C1
|
C1COC(CCNCC2CC3CCC2O3)C1
| 268.401
| 75.0111
| 1.4268
| 4
| 2
|
CCCN=c1[nH]cc(C)c(=NCC(C)(C)COCC)[nH]1
| 380,687,916
|
AACVFIZNKNQSTP-UHFFFAOYSA-N
| 280.416
| 1.925
| 0
| 10
|
CDAE
| null |
CCCN=c1[nH]cc(C)c(=NCC(C)(C)COCC)[nH]1
| true
|
CCCCC1CCC(C)C(CCC(C)(C)CCCC)C1
|
N=c1cc[nH]c(=N)[nH]1
| 280.416
| 81.3054
| 1.92532
| 3
| 2
|
CN(C[C@]12C[C@](C)(CO1)C2)C(=O)C(C)(C)[C@@H]1CCCN1
| 2,194,281,682
|
RIYGTPHUERJCSI-VBNZEHGJSA-N
| 280.412
| 1.792
| 0
| 10
|
CDAE
| null |
CN(C[C@]12C[C@](C)(CO1)C2)C(=O)C(C)(C)[C@@H]1CCCN1
| true
|
CC(CC12CCC(C)(C1)C2)C(C)C(C)(C)C1CCCC1
|
O=C(CC1CCCN1)NCC12CC(CO1)C2
| 280.412
| 78.4667
| 1.7921
| 3
| 1
|
CC1(C)CO[C@@H](COc2ccc(CO)nc2)CO1
| 2,056,590,174
|
ZUEJGLHTIQBMPZ-LBPRGKRZSA-N
| 253.298
| 1.147
| 0
| 10
|
CDAE
| null |
CC1(C)CO[C@@H](COc2ccc(CO)nc2)CO1
| true
|
CCC1CCC(CCC2CCC(C)(C)CC2)CC1
|
c1cncc(OCC2COCCO2)c1
| 253.298
| 65.4258
| 1.1467
| 5
| 1
|
CCCN(Cc1nc(C)c(C)s1)S(C)(=O)=O
| 1,975,485,269
|
AZZDRUMRIZQMTR-UHFFFAOYSA-N
| 262.4
| 1.932
| 0
| 10
|
CDAE
| null |
CCCN(Cc1nc(C)c(C)s1)S(C)(=O)=O
| true
|
CCCC(CC1CC(C)C(C)C1)C(C)(C)C
|
c1cscn1
| 262.4
| 67.1328
| 1.93154
| 4
| 0
|
NN[C@@H](c1ncc(F)cn1)c1cc(Cl)cs1
| 2,210,232,689
|
AWXKVPLPWQKNEN-MRVPVSSYSA-N
| 258.709
| 1.883
| 0
| 10
|
CDAE
| null |
NN[C@@H](c1ncc(F)cn1)c1cc(Cl)cs1
| true
|
CCC(C1CCC(C)CC1)C1CCC(C)C1
|
c1cnc(Cc2cccs2)nc1
| 258.709
| 60.4851
| 1.8833
| 5
| 2
|
Cc1cnc(CN(C)C(=O)N[C@@H](CCF)C(=O)O)s1
| 2,121,081,945
|
ILBIBQGKMHVINV-QMMMGPOBSA-N
| 289.332
| 1.406
| 0
| 10
|
CDAE
| null |
Cc1cnc(CN(C)C(=O)N[C@@H](CCF)C(=O)O)s1
| true
|
CCCC(CC(C)C(C)CC1CCC(C)C1)C(C)C
|
c1cscn1
| 289.332
| 68.8655
| 1.40572
| 4
| 2
|
COc1cc(N)ccc1NC[C@H]1C[C@H](CO)CO1
| 2,072,934,503
|
CHKDBXLOOVQESC-MWLCHTKSSA-N
| 252.314
| 1.087
| 0
| 10
|
CDAE
| null |
COc1cc(N)ccc1NC[C@H]1C[C@H](CO)CO1
| true
|
CCC1CCC(CCC2CCC(C)CC2CC)C1
|
c1ccc(NCC2CCCO2)cc1
| 252.314
| 70.8289
| 1.0867
| 5
| 3
|
Cc1cc(Br)cc(C(=O)Cc2nnnn2C)c1
| 698,584,091
|
KVICHQGCVKLIQH-UHFFFAOYSA-N
| 295.14
| 1.706
| 0
| 10
|
CDAE
| null |
Cc1cc(Br)cc(C(=O)Cc2nnnn2C)c1
| true
|
CC1CC(C)CC(C(C)CC2CCCC2C)C1
|
O=C(Cc1nnn[nH]1)c1ccccc1
| 295.14
| 65.7115
| 1.70642
| 5
| 0
|
COC(=O)N(C)CC(=O)N1CCc2cc(F)cc(F)c2C1
| 1,433,583,794
|
PEGIOFOKQPYESH-UHFFFAOYSA-N
| 298.289
| 1.548
| 0
| 10
|
CDAE
| null |
COC(=O)N(C)CC(=O)N1CCc2cc(F)cc(F)c2C1
| true
|
CCC(C)C(C)CC(C)C1CCC2CC(C)CC(C)C2C1
|
c1ccc2c(c1)CCNC2
| 298.289
| 70.514
| 1.5477
| 3
| 0
|
C[C@@H](C(=O)NC[C@H]1C(F)(F)C12CCCC2)C(N)=S
| 2,036,089,111
|
RKJLEMUHQVFLTG-HTQZYQBOSA-N
| 276.352
| 1.85
| 0
| 10
|
CDAE
| null |
C[C@@H](C(=O)NC[C@H]1C(F)(F)C12CCCC2)C(N)=S
| true
|
CC(C)C(C)C(C)CCC1C(C)(C)C12CCCC2
|
C1CCC2(C1)CC2
| 276.352
| 68.2971
| 1.8503
| 2
| 2
|
COc1ccc(C)cc1C(=O)[C@@H](CC(=O)O)NCCCO
| 71,726,417
|
YLYKSCBXZUYHFB-GFCCVEGCSA-N
| 295.335
| 1.002
| 0
| 10
|
CDAE
| null |
COc1ccc(C)cc1C(=O)[C@@H](CC(=O)O)NCCCO
| true
|
CCCCCC(CC(C)C)C(C)C1CC(C)CCC1CC
|
c1ccccc1
| 295.335
| 77.8078
| 1.00162
| 5
| 3
|
CN[C@@H](c1cncs1)[C@@H](O)c1nc(C)c(C)[nH]1
| 1,943,555,055
|
COCRSVDDLDSMCG-VHSXEESVSA-N
| 252.343
| 1.477
| 0
| 10
|
CDAE
| null |
CN[C@@H](c1cncs1)[C@@H](O)c1nc(C)c(C)[nH]1
| true
|
CCC(C1CCCC1)C(C)C1CC(C)C(C)C1
|
c1c[nH]c(CCc2cncs2)n1
| 252.343
| 66.9362
| 1.47714
| 5
| 3
|
COC(=O)[C@@H]1C[C@H]1C(=O)N[C@@H](C)c1cccc(C)c1
| 457,083,165
|
OASVQSYOEFFLML-CYZMBNFOSA-N
| 261.321
| 1.981
| 0
| 10
|
CDAE
| null |
COC(=O)[C@@H]1C[C@H]1C(=O)N[C@@H](C)c1cccc(C)c1
| true
|
CCC(C)C1CC1C(C)CC(C)C1CCCC(C)C1
|
O=C(NCc1ccccc1)C1CC1
| 261.321
| 71.3497
| 1.98132
| 3
| 1
|
CCCNC(=O)CN1CCC2(CCC(CN)CC2)C1
| 1,916,997,960
|
ARTBEZSOIUFICP-UHFFFAOYSA-N
| 267.417
| 1.354
| 0
| 10
|
CDAE
| null |
CCCNC(=O)CN1CCC2(CCC(CN)CC2)C1
| true
|
CCCCC(C)CC1CCC2(CCC(CC)CC2)C1
|
C1CCC2(CC1)CCNC2
| 267.417
| 77.8031
| 1.3536
| 3
| 2
|
O=C1CCCc2nc([C@H]3CSCCO3)ncc21
| 94,505,112
|
PGOCJANGNFQOOS-LLVKDONJSA-N
| 250.323
| 1.8
| 0
| 10
|
CDAE
| null |
O=C1CCCc2nc([C@H]3CSCCO3)ncc21
| true
|
CC1CCCC2CC(C3CCCCC3)CCC12
|
O=C1CCCc2nc(C3CSCCO3)ncc21
| 250.323
| 65.3185
| 1.8001
| 5
| 0
|
CN(C(=O)C(C)(C)n1cc(N)cn1)C1Cc2ccccc2C1
| 659,251,765
|
KPTGIQGMIDBYQF-UHFFFAOYSA-N
| 298.39
| 1.826
| 0
| 10
|
CDAE
| null |
CN(C(=O)C(C)(C)n1cc(N)cn1)C1Cc2ccccc2C1
| true
|
CC1CCC(C(C)(C)C(C)C(C)C2CC3CCCCC3C2)C1
|
O=C(Cn1cccn1)NC1Cc2ccccc2C1
| 298.39
| 86.3694
| 1.8262
| 4
| 1
|
CC1(C)C[C@H](O[C@]2(C(=O)O)C[C@@H](N)C2(C)C)CO1
| 2,052,239,385
|
AMDYDJPKHGKXRY-RWEMILLDSA-N
| 257.33
| 1.151
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@H](O[C@]2(C(=O)O)C[C@@H](N)C2(C)C)CO1
| true
|
CC1CC(CC2CCC(C)(C)C2)(C(C)C)C1(C)C
|
C1CC(OC2CCOC2)C1
| 257.33
| 66.2612
| 1.1511
| 4
| 2
|
C[C@H]1COC[C@H](C(=O)NCc2ccccc2Cl)N1
| 2,049,333,283
|
DRPMLWICZAYQLG-JOYOIKCWSA-N
| 268.744
| 1.333
| 0
| 10
|
CDAE
| null |
C[C@H]1COC[C@H](C(=O)NCc2ccccc2Cl)N1
| true
|
CC1CCCC(C(C)CCC2CCCCC2C)C1
|
O=C(NCc1ccccc1)C1COCCN1
| 268.744
| 70.5034
| 1.3331
| 3
| 2
|
CS[C@@H]1CC[C@H](N[C@H]2CC[C@H](S(C)(=O)=O)C2)C1
| 2,299,775,408
|
IBBXHRGPLBUFND-YFKTTZPYSA-N
| 277.455
| 1.826
| 0
| 10
|
CDAE
| null |
CS[C@@H]1CC[C@H](N[C@H]2CC[C@H](S(C)(=O)=O)C2)C1
| true
|
CCC1CCC(CC2CCC(C(C)(C)C)C2)C1
|
C1CCC(NC2CCCC2)C1
| 277.455
| 74.3485
| 1.8258
| 4
| 1
|
CC(C)N[C@@H]1CCN(c2cn(C)nc2C(F)F)C1=O
| 2,122,186,031
|
ZXIHQHSZVBQSFG-MRVPVSSYSA-N
| 272.299
| 1.461
| 0
| 10
|
CDAE
| null |
CC(C)N[C@@H]1CCN(c2cn(C)nc2C(F)F)C1=O
| true
|
CC(C)CC1CCC(C2CC(C)CC2C(C)C)C1C
|
O=C1CCCN1c1cn[nH]c1
| 272.299
| 67.1947
| 1.461
| 4
| 1
|
CN=c1cc(N(C)[C@H]2CCSC2)c2nc(C)cn2[nH]1
| 2,102,536,993
|
KAIFEXWTGYDLKI-JTQLQIEISA-N
| 277.397
| 1.443
| 0
| 10
|
CDAE
| null |
CN=c1cc(N(C)[C@H]2CCSC2)c2nc(C)cn2[nH]1
| true
|
CCC1CC2CC(C)CC2C(C(C)C2CCCC2)C1
|
N=c1cc(NC2CCSC2)c2nccn2[nH]1
| 277.397
| 79.8997
| 1.44302
| 5
| 1
|
C[C@H]1CN(C(=O)CC23CCC(CC2)N3)CCS1
| 713,614,327
|
VXDSRHDIKMBUFS-ZBOXLXRLSA-N
| 254.399
| 1.625
| 0
| 10
|
CDAE
| null |
C[C@H]1CN(C(=O)CC23CCC(CC2)N3)CCS1
| true
|
CC1CCCC(C(C)CC23CCC(CC2)C3)C1
|
O=C(CC12CCC(CC1)N2)N1CCSCC1
| 254.399
| 71.2397
| 1.625
| 3
| 1
|
CC(C)c1noc(CN2CCOCCC23COC3)n1
| 1,974,167,586
|
FLONJXWDXRTRRE-UHFFFAOYSA-N
| 267.329
| 1.184
| 0
| 10
|
CDAE
| null |
CC(C)c1noc(CN2CCOCCC23COC3)n1
| true
|
CC(C)C1CCC(CC2CCCCCC23CCC3)C1
|
c1noc(CN2CCOCCC23COC3)n1
| 267.329
| 67.783
| 1.1843
| 6
| 0
|
C[C@H]1CC[C@@H](NC(=O)c2ccc(Cl)cc2N)CN1
| 2,071,725,372
|
TXXYIMWOHXLYKZ-WCBMZHEXSA-N
| 267.76
| 1.793
| 0
| 10
|
CDAE
| null |
C[C@H]1CC[C@@H](NC(=O)c2ccc(Cl)cc2N)CN1
| true
|
CC1CCC(CC(C)C2CCC(C)CC2C)CC1
|
O=C(NC1CCCNC1)c1ccccc1
| 267.76
| 73.8173
| 1.7925
| 3
| 3
|
CCCCN(C1COC1)[C@H](C)[C@@H](NC(C)C)C(=O)O
| 1,889,242,830
|
GLYGXHXUBACAIN-DGCLKSJQSA-N
| 272.389
| 1.327
| 0
| 10
|
CDAE
| null |
CCCCN(C1COC1)[C@H](C)[C@@H](NC(C)C)C(=O)O
| true
|
CCCCC(C1CCC1)C(C)C(CC(C)C)C(C)C
|
C1COC1
| 272.389
| 75.3785
| 1.327
| 4
| 2
|
Clc1nc(N[C@@H]2CCCSC2)nc(-n2cncn2)n1
| 136,562,263
|
QLASADOCQCGFGE-SSDOTTSWSA-N
| 297.775
| 1.413
| 0
| 10
|
CDAE
| null |
Clc1nc(N[C@@H]2CCCSC2)nc(-n2cncn2)n1
| true
|
CC1CC(CC2CCCCC2)CC(C2CCCC2)C1
|
c1nc(NC2CCCSC2)nc(-n2cncn2)n1
| 297.775
| 73.7237
| 1.4132
| 8
| 1
|
CN(C)CCCO[C@H]1CC2(CCC2)C[C@@](N)(CO)C1
| 2,127,164,998
|
LLMHBAMQSZNHHQ-DZGCQCFKSA-N
| 270.417
| 1.367
| 0
| 10
|
CDAE
| null |
CN(C)CCCO[C@H]1CC2(CCC2)C[C@@](N)(CO)C1
| true
|
CCC1(C)CC(CCCCC(C)C)CC2(CCC2)C1
|
C1CCC2(CC1)CCC2
| 270.417
| 77.0502
| 1.3673
| 4
| 2
|
COCc1nc(CN2CC3(CCC[C@H]3N)C2)cs1
| 2,036,985,895
|
XTIYTENHCNUGSW-LLVKDONJSA-N
| 267.398
| 1.603
| 0
| 10
|
CDAE
| null |
COCc1nc(CN2CC3(CCC[C@H]3N)C2)cs1
| true
|
CCCC1CCC(CC2CC3(CCCC3C)C2)C1
|
c1nc(CN2CC3(CCCC3)C2)cs1
| 267.398
| 72.3634
| 1.6027
| 5
| 1
|
CCOCC(=O)N1C[C@H](NCCCCCF)C[C@@H]1C
| 1,278,337,893
|
YLPJZWYPUJEEKI-QWHCGFSZSA-N
| 274.38
| 1.742
| 0
| 10
|
CDAE
| null |
CCOCC(=O)N1C[C@H](NCCCCCF)C[C@@H]1C
| true
|
CCCCCCCC1CC(C)C(C(C)CCCC)C1
|
C1CCNC1
| 274.38
| 73.9017
| 1.7417
| 3
| 1
|
C[C@@H]1C[C@H](CO)CN(C(=O)/C=C/COC2CCOCC2)C1
| 868,913,579
|
BECLZZJONQYHHO-DHMVDLOISA-N
| 297.395
| 1.215
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H](CO)CN(C(=O)/C=C/COC2CCOCC2)C1
| true
|
CCC1CC(C)CC(C(C)CCCCC2CCCCC2)C1
|
O=C(C=CCOC1CCOCC1)N1CCCCC1
| 297.395
| 79.8698
| 1.2151
| 4
| 1
|
Cn1cnnc1[C@H]1CCCN1C(=O)C[C@H]1C[C@H]2CC[C@H]1O2
| 1,362,270,673
|
AOZUFGDLSFWHHE-FDYHWXHSSA-N
| 290.367
| 1.436
| 0
| 10
|
CDAE
| null |
Cn1cnnc1[C@H]1CCCN1C(=O)C[C@H]1C[C@H]2CC[C@H]1O2
| true
|
CC1CCCC1C1CCCC1C(C)CC1CC2CCC1C2
|
O=C(CC1CC2CCC1O2)N1CCCC1c1nnc[nH]1
| 290.367
| 75.31
| 1.4362
| 5
| 0
|
C[C@@H]1CCN(C[C@@H]2CCC3(CCC3)CO2)[C@@H]1C(N)=O
| 2,109,007,776
|
GQBOGKPLACQPBA-AGIUHOORSA-N
| 266.385
| 1.531
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCN(C[C@@H]2CCC3(CCC3)CO2)[C@@H]1C(N)=O
| true
|
CC(C)C1C(C)CCC1CC1CCC2(CCC2)CC1
|
C1CCN(CC2CCC3(CCC3)CO2)C1
| 266.385
| 73.5944
| 1.5314
| 3
| 1
|
C[C@H]1CN(C(=O)[C@]2(N)CCC[C@@H]3C[C@@H]32)CC1(F)F
| 2,308,667,426
|
RQGXMNSAPAWZRZ-WYFGTUCQSA-N
| 258.312
| 1.618
| 0
| 10
|
CDAE
| null |
C[C@H]1CN(C(=O)[C@]2(N)CCC[C@@H]3C[C@@H]32)CC1(F)F
| true
|
CC1CC(C(C)C2(C)CCCC3CC32)CC1(C)C
|
O=C(C1CCCC2CC21)N1CCCC1
| 258.312
| 63.0574
| 1.6175
| 2
| 1
|
CC(=O)Nc1ccccc1CN[C@@H]1C[P@@](C)(=O)C[C@H]1O
| 2,177,851,882
|
VNLBXADUFCNREI-ARGWCVDVSA-N
| 296.307
| 1.471
| 0
| 10
|
CDAE
| null |
CC(=O)Nc1ccccc1CN[C@@H]1C[P@@](C)(=O)C[C@H]1O
| true
|
CC(C)CC1CCCCC1CCC1CC(C)(C)CC1C
|
O=[PH]1CCC(NCc2ccccc2)C1
| 296.307
| 80.6447
| 1.4706
| 4
| 3
|
CCN[C@@H](c1nccn1C(F)F)[C@H]1CCCS1(=O)=O
| 2,265,386,925
|
KQLFQSZPPSSAAR-RKDXNWHRSA-N
| 293.339
| 1.506
| 0
| 10
|
CDAE
| null |
CCN[C@@H](c1nccn1C(F)F)[C@H]1CCCS1(=O)=O
| true
|
CCCC(C1CCCC1C(C)C)C1CCCC1(C)C
|
O=S1(=O)CCCC1Cc1ncc[nH]1
| 293.339
| 66.7065
| 1.506
| 5
| 1
|
O[C@@]1(c2ccc3c(c2)OCC3)C[C@@H]2C[C@H]1CC21OCCO1
| 2,309,256,875
|
GSBPUOJPYVLYMG-OFQRWUPVSA-N
| 288.343
| 1.982
| 0
| 10
|
CDAE
| null |
O[C@@]1(c2ccc3c(c2)OCC3)C[C@@H]2C[C@H]1CC21OCCO1
| true
|
CC1(C2CCC3CCCC3C2)CC2CC1CC21CCCC1
|
c1cc2c(cc1C1CC3CC1CC31OCCO1)OCC2
| 288.343
| 75.0038
| 1.9821
| 4
| 1
|
COCc1c(-c2ncc(C)cc2C(=O)O)cnn1C
| 2,278,880,763
|
VAVOZFJXBBKZEI-UHFFFAOYSA-N
| 261.281
| 1.635
| 0
| 10
|
CDAE
| null |
COCc1c(-c2ncc(C)cc2C(=O)O)cnn1C
| true
|
CCCC1C(C)CCC1C1CCC(C)CC1C(C)C
|
c1ccc(-c2cn[nH]c2)nc1
| 261.281
| 68.8483
| 1.63512
| 5
| 1
|
N[C@H]1C[C@H](CCC(=O)OC[C@@H]2CC23CCOCC3)C1
| 1,896,940,707
|
NKFVKVMRMCIAJA-AVGNSLFASA-N
| 267.369
| 1.864
| 0
| 10
|
CDAE
| null |
N[C@H]1C[C@H](CCC(=O)OC[C@@H]2CC23CCOCC3)C1
| true
|
CC(CCC1CC(C)C1)CCC1CC12CCCCC2
|
O=C(CCC1CCC1)OCC1CC12CCOCC2
| 267.369
| 71.4854
| 1.8638
| 4
| 1
|
Cn1c(NC[C@H]2[C@@H]3C[C@H]2CN3)cnc1C(F)(F)F
| 2,311,880,798
|
NYKWZXRARIKZSP-RNJXMRFFSA-N
| 260.263
| 1.459
| 0
| 10
|
CDAE
| null |
Cn1c(NC[C@@H]2[C@@H]3CN[C@H]2C3)cnc1C(F)(F)F
| false
|
CC1C(CCC2C3CCC2C3)CCC1C(C)(C)C
|
c1ncc(NCC2C3CNC2C3)[nH]1
| 260.263
| 60.0874
| 1.4587
| 4
| 2
|
C[C@H](N)[C@@H]1CCN1[C@@H](C)C(=O)N1CCCCCC1
| 2,045,158,404
|
PWXHNXBRQCKGOC-AVGNSLFASA-N
| 253.39
| 1.199
| 0
| 10
|
CDAE
| null |
C[C@H](N)[C@@H]1CCN1[C@@H](C)C(=O)N1CCCCCC1
| true
|
CC(C)C1CCC1C(C)C(C)C1CCCCCC1
|
O=C(CN1CCC1)N1CCCCCC1
| 253.39
| 73.2704
| 1.199
| 3
| 1
|
COC[C@]1(CNC(=O)C[C@H]2C[C@H]3C[C@H]3C2)CCCNC1
| 2,156,010,657
|
WZWSEPDQMHBCIY-HGTKMLMNSA-N
| 280.412
| 1.555
| 0
| 10
|
CDAE
| null |
COC[C@]1(CNC(=O)C[C@@H]2C[C@@H]3C[C@@H]3C2)CCCNC1
| false
|
CCCC1(CCC(C)CC2CC3CC3C2)CCCCC1
|
O=C(CC1CC2CC2C1)NCC1CCCNC1
| 280.412
| 78.3604
| 1.555
| 3
| 2
|
COc1ccccc1S[C@H]1CC(CO)(CO)C[C@@H]1O
| 2,141,432,277
|
WHSNMNDDRDABJM-GWCFXTLKSA-N
| 284.377
| 1.282
| 0
| 10
|
CDAE
| null |
COc1ccccc1S[C@H]1CC(CO)(CO)C[C@@H]1O
| true
|
CCC1CCCCC1CC1CC(CC)(CC)CC1C
|
c1ccc(SC2CCCC2)cc1
| 284.377
| 74.4844
| 1.2816
| 5
| 3
|
O=C(NC1(CNCCCF)CCCC1)c1cnsn1
| 1,269,528,926
|
KNHLWXNCDWMXAQ-UHFFFAOYSA-N
| 286.376
| 1.53
| 0
| 10
|
CDAE
| null |
O=C(NC1(CNCCCF)CCCC1)c1cnsn1
| true
|
CCCCCCC1(CC(C)C2CCCC2)CCCC1
|
O=C(NC1CCCC1)c1cnsn1
| 286.376
| 72.0359
| 1.5299
| 5
| 2
|
O=C(CO[C@@H]1CCCNC1)NC1CC(C(F)(F)F)C1
| 1,972,546,111
|
USAQVGFILQJMKW-UDNWOFFPSA-N
| 280.29
| 1.212
| 0
| 10
|
CDAE
| null |
O=C(CO[C@@H]1CCCNC1)NC1CC(C(F)(F)F)C1
| true
|
CC(CCC1CCCCC1)CC1CC(C(C)(C)C)C1
|
O=C(COC1CCCNC1)NC1CCC1
| 280.29
| 62.5534
| 1.2121
| 3
| 2
|
COc1cccc(C(=O)N[C@H]2C[C@H](O)C2)c1Cl
| 2,248,249,282
|
VQAOCWWVYPHVQH-ZKCHVHJHSA-N
| 255.701
| 1.602
| 0
| 10
|
CDAE
| null |
COc1cccc(C(=O)N[C@H]2C[C@H](O)C2)c1Cl
| true
|
CCC1CCCC(C(C)CC2CC(C)C2)C1C
|
O=C(NC1CCC1)c1ccccc1
| 255.701
| 64.499
| 1.6017
| 3
| 2
|
CO[C@H](CN)C[C@H](O)c1ccnn1-c1ccccc1
| 2,112,277,648
|
CPVJCJKRSUFABT-JSGCOSHPSA-N
| 261.325
| 1.27
| 0
| 10
|
CDAE
| null |
CO[C@H](CN)C[C@H](O)c1ccnn1-c1ccccc1
| true
|
CCC(CC)CC(C)C1CCCC1C1CCCCC1
|
c1ccc(-n2cccn2)cc1
| 261.325
| 72.9922
| 1.2695
| 5
| 2
|
CN(CCc1nccs1)C[C@@H]1NC(=O)CC1(C)C
| 2,075,236,609
|
WCFQCXZLOUTNTJ-JTQLQIEISA-N
| 267.398
| 1.532
| 0
| 10
|
CDAE
| null |
CN(CCc1nccs1)C[C@@H]1NC(=O)CC1(C)C
| true
|
CC(CCC1CCCC1)CC1CC(C)CC1(C)C
|
O=C1CCC(CNCCc2nccs2)N1
| 267.398
| 73.6437
| 1.5321
| 4
| 1
|
CC[C@]1(C)OCC[C@@H](CN(C)CCCCO)[C@H]1O
| 2,037,487,193
|
ISBUADYUTCBETE-MJBXVCDLSA-N
| 259.39
| 1.257
| 0
| 10
|
CDAE
| null |
CC[C@]1(C)OCC[C@@H](CN(C)CCCCO)[C@H]1O
| true
|
CCCCCC(C)CC1CCCC(C)(CC)C1C
|
C1CCOCC1
| 259.39
| 72.5786
| 1.2568
| 4
| 2
|
O=C(N1CCC[C@H]1[C@H]1CCNC1)C1(CCF)CC1
| 2,074,489,935
|
STZZZOJMVKGGSJ-RYUDHWBXSA-N
| 254.349
| 1.727
| 0
| 10
|
CDAE
| null |
O=C(N1CCC[C@H]1[C@H]1CCNC1)C1(CCF)CC1
| true
|
CCCC1(C(C)C2CCCC2C2CCCC2)CC1
|
O=C(C1CC1)N1CCCC1C1CCNC1
| 254.349
| 67.9707
| 1.7267
| 2
| 1
|
C[C@@H](N)CC1CCN(CC[C@H]2CCCN2C)CC1
| 2,083,218,335
|
XROSSZFRDXUZFT-UKRRQHHQSA-N
| 253.434
| 1.92
| 0
| 10
|
CDAE
| null |
C[C@@H](N)CC1CCN(CC[C@H]2CCCN2C)CC1
| true
|
CC(C)CC1CCC(CCC2CCCC2C)CC1
|
C1CCN(CCC2CCCN2)CC1
| 253.434
| 77.6994
| 1.92
| 3
| 1
|
COC(=O)N[C@H](C)CN[C@@H]1CCCc2cnccc21
| 2,274,583,321
|
XVGFLBLMJIJNET-ZWNOBZJWSA-N
| 263.341
| 1.793
| 0
| 10
|
CDAE
| null |
COC(=O)N[C@H](C)CN[C@@H]1CCCc2cnccc21
| true
|
CCC(C)CC(C)CCC1CCCC2CCCCC21
|
c1cc2c(cn1)CCCC2
| 263.341
| 72.9214
| 1.7931
| 4
| 2
|
CC[C@H](NC(=O)COc1ccsn1)[C@@H](O)C(C)C
| 1,451,526,037
|
FFVDIDNKCFAFOK-CABZTGNLSA-N
| 272.37
| 1.434
| 0
| 10
|
CDAE
| null |
CC[C@H](NC(=O)COc1ccsn1)[C@@H](O)C(C)C
| true
|
CCC(CC(C)CCC1CCCC1)C(C)C(C)C
|
c1cnsc1
| 272.37
| 70.6755
| 1.4336
| 5
| 2
|
C[C@@H]1CCN(CC(=O)N(C)[C@H](C)c2ccccc2)C[C@H]1N
| 251,582,002
|
FCEVTYRFGGRUJT-IIAWOOMASA-N
| 289.423
| 1.875
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCN(CC(=O)N(C)[C@H](C)c2ccccc2)C[C@H]1N
| true
|
CC1CCC(CC(C)C(C)C(C)C2CCCCC2)CC1C
|
O=C(CN1CCCCC1)NCc1ccccc1
| 289.423
| 85.8234
| 1.8751
| 3
| 1
|
C[C@]1(C[C@H](O)C[C@@H]2CCCOCC2)COCCO1
| 2,085,788,573
|
AKLXMUUHYRPKCE-MCIONIFRSA-N
| 258.358
| 1.75
| 0
| 10
|
CDAE
| null |
C[C@]1(C[C@H](O)C[C@@H]2CCCOCC2)COCCO1
| true
|
CC(CC1CCCCCC1)CC1(C)CCCCC1
|
C1COCCC(CCCC2COCCO2)C1
| 258.358
| 68.5768
| 1.7497
| 4
| 1
|
CC[C@H](C)NCc1ccnc(N2CCO[C@H](C)[C@H]2C)n1
| 2,238,658,920
|
DBUMQHLCANZQPC-YNEHKIRRSA-N
| 278.4
| 1.978
| 0
| 10
|
CDAE
| null |
CC[C@H](C)NCc1ccnc(N2CCO[C@H](C)[C@H]2C)n1
| true
|
CCC(C)CCC1CCCC(C2CCCC(C)C2C)C1
|
c1cnc(N2CCOCC2)nc1
| 278.4
| 80.8467
| 1.9783
| 5
| 1
|
CCCN1CCCN(C[C@H](O)C2CCOCC2)C1=O
| 2,353,512,047
|
ZEPUKUBOMFHLBV-ZDUSSCGKSA-N
| 270.373
| 1.312
| 0
| 10
|
CDAE
| null |
CCCN1CCCN(C[C@H](O)C2CCOCC2)C1=O
| true
|
CCCC1CCCC(CC(C)C2CCCCC2)C1C
|
O=C1NCCCN1CCC1CCOCC1
| 270.373
| 72.9998
| 1.3116
| 3
| 1
|
CC(C)[C@@H]1CC[C@H](N[C@@]2(C(=O)O)CCNC2(C)C)C1
| 2,350,201,193
|
OIILEZYMNVFAAQ-TYNCELHUSA-N
| 268.401
| 1.996
| 0
| 10
|
CDAE
| null |
CC(C)[C@@H]1CC[C@H](N[C@@]2(C(=O)O)CCNC2(C)C)C1
| true
|
CC(C)C1CCC(CC2(C(C)C)CCCC2(C)C)C1
|
C1CCC(NC2CCNC2)C1
| 268.401
| 76.1682
| 1.996
| 3
| 3
|
Cc1cc(F)cc(NC(=O)CCc2cnn(C)n2)c1
| 827,105,719
|
LQHLUTUORKMNRJ-UHFFFAOYSA-N
| 262.288
| 1.834
| 0
| 10
|
CDAE
| null |
Cc1cc(F)cc(NC(=O)CCc2cnn(C)n2)c1
| true
|
CC1CCC(CCC(C)CC2CC(C)CC(C)C2)C1
|
O=C(CCc1cn[nH]n1)Nc1ccccc1
| 262.288
| 69.0907
| 1.83392
| 4
| 1
|
CCOC(=O)c1cc(OC2CC3(C2)C[C@@H]3N)ncc1N
| 2,198,998,961
|
YEXWFDXUCWZCKP-PGMTZQPISA-N
| 277.324
| 1.099
| 0
| 10
|
CDAE
| null |
CCOC(=O)c1cc(OC2CC3(C2)C[C@@H]3N)ncc1N
| true
|
CCCC(C)C1CC(CC2CC3(C2)CC3C)CCC1C
|
c1ccc(OC2CC3(CC3)C2)nc1
| 277.324
| 73.2813
| 1.0991
| 6
| 2
|
NC(=O)c1ccc(NCC23CCCN(CCC2)C3)nc1
| 705,824,169
|
OENNOGZHXHYRNP-UHFFFAOYSA-N
| 274.368
| 1.468
| 0
| 10
|
CDAE
| null |
NC(=O)c1ccc(NCC23CCCN(CCC2)C3)nc1
| true
|
CC(C)C1CCC(CCC23CCCC(CCC2)C3)CC1
|
c1ccc(NCC23CCCN(CCC2)C3)nc1
| 274.368
| 78.5856
| 1.4684
| 4
| 2
|
C[C@H]1C[C@](CN)(CN2CC[C@H](CO)C2(C)C)C[C@@H](C)O1
| 2,181,397,472
|
PJBOGJWXBHIZMV-HLPPOEQASA-N
| 284.444
| 1.612
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@@](CN)(CN2CC[C@H](CO)C2(C)C)C[C@H](C)O1
| false
|
CCC1CCC(CC2(CC)CC(C)CC(C)C2)C1(C)C
|
C1CCN(CC2CCOCC2)C1
| 284.444
| 81.5752
| 1.6117
| 4
| 2
|
CN[C@@H](C1=CCS(=O)(=O)CC1)[C@@H](O)c1ccc(F)cc1
| 2,232,548,236
|
LHDVFMNOLGSBAF-KBPBESRZSA-N
| 299.367
| 1.192
| 0
| 10
|
CDAE
| null |
CN[C@@H](C1=CCS(=O)(=O)CC1)[C@@H](O)c1ccc(F)cc1
| true
|
CCC(C1CCC(C)(C)CC1)C(C)C1CCC(C)CC1
|
O=S1(=O)CC=C(CCc2ccccc2)CC1
| 299.367
| 75.5613
| 1.192
| 4
| 2
|
Oc1nncc(N[C@H]2CC23CCNCC3)c1Br
| 1,998,957,807
|
NKOBZSSEEWGSFR-QMMMGPOBSA-N
| 299.172
| 1.499
| 0
| 10
|
CDAE
| null |
Oc1nncc(N[C@H]2CC23CCNCC3)c1Br
| true
|
CC1CCCC(CC2CC23CCCCC3)C1C
|
c1cc(NC2CC23CCNCC3)cnn1
| 299.172
| 67.9612
| 1.4987
| 5
| 3
|
CN[C@@H](c1cnc(C)cn1)c1cn(C(F)F)cn1
| 2,257,140,080
|
NJUKQCNEIIKTPK-JTQLQIEISA-N
| 253.256
| 1.685
| 0
| 10
|
CDAE
| null |
CN[C@@H](c1cnc(C)cn1)c1cn(C(F)F)cn1
| true
|
CCC(C1CCC(C)CC1)C1CCC(C(C)C)C1
|
c1cnc(Cc2c[nH]cn2)cn1
| 253.256
| 61.1517
| 1.68542
| 5
| 1
|
CC1(C)[C@@H](N)C[C@]1(O)C(=O)c1cc(F)cc(F)c1
| 2,030,614,080
|
NHSRVCNLIADRJW-GWCFXTLKSA-N
| 255.264
| 1.636
| 0
| 10
|
CDAE
| null |
CC1(C)[C@@H](N)C[C@]1(O)C(=O)c1cc(F)cc(F)c1
| true
|
CC1CC(C)CC(C(C)C2(C)CC(C)C2(C)C)C1
|
O=C(c1ccccc1)C1CCC1
| 255.264
| 62.0117
| 1.6358
| 3
| 2
|
CC1CCN(C[C@H](O)CN(C)[C@H]2CCSC2)CC1
| 305,676,983
|
MACGZVOOECXTAN-UONOGXRCSA-N
| 272.458
| 1.517
| 0
| 10
|
CDAE
| null |
CC1CCN(C[C@H](O)CN(C)[C@H]2CCSC2)CC1
| true
|
CC1CCC(CC(C)CC(C)C2CCCC2)CC1
|
C1CCN(CCCNC2CCSC2)CC1
| 272.458
| 79.2048
| 1.5165
| 4
| 1
|
NC(=O)c1cccc(F)c1OCC1CC2(CNC2)C1
| 2,265,703,860
|
LKCLKHPEHPIYQN-UHFFFAOYSA-N
| 264.3
| 1.303
| 0
| 10
|
CDAE
| null |
NC(=O)c1cccc(F)c1OCC1CC2(CNC2)C1
| true
|
CC(C)C1CCCC(C)C1CCC1CC2(CCC2)C1
|
c1ccc(OCC2CC3(CNC3)C2)cc1
| 264.3
| 68.4396
| 1.303
| 3
| 2
|
Nc1ccn(CC(=O)Nc2cc(F)cc(F)c2F)n1
| 61,097,829
|
YTUSAWLKDVBCPO-UHFFFAOYSA-N
| 270.214
| 1.521
| 0
| 10
|
CDAE
| null |
Nc1ccn(CC(=O)Nc2cc(F)cc(F)c2F)n1
| true
|
CC1CCC(CC(C)CC2CC(C)CC(C)C2C)C1
|
O=C(Cn1cccn1)Nc1ccccc1
| 270.214
| 61.5851
| 1.5213
| 4
| 2
|
CN(c1nc(Cl)ncc1N)C1CCC2(CC1)OCCO2
| 1,942,000,911
|
SRURXSSGLCLWJN-UHFFFAOYSA-N
| 298.774
| 1.834
| 0
| 10
|
CDAE
| null |
CN(c1nc(Cl)ncc1N)C1CCC2(CC1)OCCO2
| true
|
CC1CCC(C)C(C(C)C2CCC3(CCCC3)CC2)C1
|
c1cc(NC2CCC3(CC2)OCCO3)ncn1
| 298.774
| 76.7484
| 1.8341
| 6
| 1
|
CCOc1ncc([C@H](NC)[C@@H](O)c2ncoc2C)cn1
| 2,234,838,343
|
ZUFVGVJRIFYQKA-RYUDHWBXSA-N
| 278.312
| 1.166
| 0
| 10
|
CDAE
| null |
CCOc1ncc([C@H](NC)[C@@H](O)c2ncoc2C)cn1
| true
|
CCCC1CCC(C(CC)C(C)C2CCCC2C)CC1
|
c1ncc(CCc2cocn2)cn1
| 278.312
| 71.2015
| 1.16582
| 7
| 2
|
C[C@H]1CN(CCN2CCC(C)(C(=N)N)CC2)C[C@@H]1C
| 2,099,838,704
|
GERUNCIOHHLGPF-STQMWFEESA-N
| 266.433
| 1.612
| 0
| 10
|
CDAE
| null |
C[C@H]1CN(CCN2CCC(C)(C(=N)N)CC2)C[C@@H]1C
| true
|
CC1CC(CCC2CCC(C)(C(C)C)CC2)CC1C
|
C1CCN(CCN2CCCC2)CC1
| 266.433
| 80.4631
| 1.61227
| 3
| 2
|
CCN[C@@H](c1cn(C)nn1)[C@H](OC)c1ccccc1
| 311,687,736
|
RWQHQVDJKNURPB-UONOGXRCSA-N
| 260.341
| 1.853
| 0
| 10
|
CDAE
| null |
CCN[C@@H](c1cn(C)nn1)[C@H](OC)c1ccccc1
| true
|
CCCC(C1CCC(C)C1)C(CC)C1CCCCC1
|
c1ccc(CCc2c[nH]nn2)cc1
| 260.341
| 73.6127
| 1.8534
| 5
| 1
|
Oc1cc(-c2nc3cnc(Cl)nc3s2)ncn1
| 2,015,192,600
|
DRHLKYMHOFOWFE-UHFFFAOYSA-N
| 265.685
| 1.902
| 0
| 10
|
CDAE
| null |
Oc1cc(-c2nc3cnc(Cl)nc3s2)ncn1
| true
|
CC1CCCC(C2CC3CCC(C)CC3C2)C1
|
c1cc(-c2nc3cncnc3s2)ncn1
| 265.685
| 62.9108
| 1.9023
| 7
| 1
|
COc1cc(CN(C)[C@H](CCN)C(F)F)ccn1
| 2,058,218,897
|
GDVGPXGJQRSOHP-SNVBAGLBSA-N
| 259.3
| 1.505
| 0
| 10
|
CDAE
| null |
COc1cc(CN(C)[C@H](CCN)C(F)F)ccn1
| true
|
CCCC(C(C)C)C(C)CC1CCCC(CC)C1
|
c1ccncc1
| 259.3
| 65.7194
| 1.5045
| 4
| 1
|
CC(C)(C)NS(=O)(=O)NC[C@H]1CC[C@@H](CC(=O)O)C1
| 2,088,082,388
|
ORABGNNRZPUVBS-ZJUUUORDSA-N
| 292.401
| 1.1
| 0
| 10
|
CDAE
| null |
CC(C)(C)NS(=O)(=O)NC[C@H]1CC[C@@H](CC(=O)O)C1
| true
|
CC(C)CC1CCC(CCC(C)(C)CC(C)(C)C)C1
|
C1CCCC1
| 292.401
| 72.895
| 1.0999
| 3
| 3
|
CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1CN=c1cc[nH]c(=N)[nH]1
| 2,241,977,653
|
XREQBJLHPCFNFR-ZJUUUORDSA-N
| 293.371
| 1.026
| 0
| 10
|
CDAE
| null |
CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1CN=c1cc[nH]c(=N)[nH]1
| true
|
CC1CCCC(CCC2CCC2CC(C)CC(C)(C)C)C1
|
N=c1[nH]ccc(=NCC2CCC2)[nH]1
| 293.371
| 77.3098
| 1.02627
| 4
| 4
|
O[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N1CCC2(CCNCC2)C1
| 2,076,522,512
|
YVTXOXXNCGTSAG-XUXIUFHCSA-N
| 250.386
| 1.221
| 0
| 10
|
CDAE
| null |
O[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N1CCC2(CCNCC2)C1
| true
|
CC1C2CCC(C2)C1C1CCC2(CCCCC2)C1
|
C1CC2(CCN1)CCN(C1CC3CCC1C3)C2
| 250.386
| 71.3525
| 1.2213
| 3
| 2
|
C1CCO[C@H](CO[C@H]2[C@H]3CNC[C@@H]2COC3)CC1
| 2,068,796,629
|
RYOBHEWXOJKQRE-CRWXNKLISA-N
| 255.358
| 1.197
| 0
| 10
|
CDAE
| null |
C1CCO[C@H](CO[C@@H]2[C@@H]3CNC[C@H]2COC3)CC1
| false
|
C1CCCC(CCC2C3CCCC2CCC3)CC1
|
C1CCOC(COC2C3CNCC2COC3)CC1
| 255.358
| 68.6167
| 1.1966
| 4
| 1
|
COC(=O)c1ccc(CN(C)C[C@@H]2CCN2C)o1
| 2,066,403,664
|
INGADQBZXUZRKG-JTQLQIEISA-N
| 252.314
| 1.202
| 0
| 10
|
CDAE
| null |
COC(=O)c1ccc(CN(C)C[C@@H]2CCN2C)o1
| true
|
CCC(C)C1CCC(CC(C)CC2CCC2C)C1
|
c1coc(CNCC2CCN2)c1
| 252.314
| 67.4165
| 1.2021
| 5
| 0
|
Cc1nscc1[C@H](O)[C@@H]1CCc2nncn2C1
| 2,017,541,111
|
HEPHEPJZJFQUGH-LDYMZIIASA-N
| 250.327
| 1.339
| 0
| 10
|
CDAE
| null |
Cc1nscc1[C@H](O)[C@@H]1CCc2nncn2C1
| true
|
CC1CCCC1C(C)C1CCC2CCCC2C1
|
c1nscc1CC1CCc2nncn2C1
| 250.327
| 63.6438
| 1.33902
| 6
| 1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.