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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1COC[C@H](c2nc3c(s2)[C@@H]2[C@H](C3)[C@H]3CC[C@H]2O3)N1
| 2,117,846,497
|
PVJRCJUXWQLVMT-YNVCDSSISA-N
| 278.377
| 1.621
| 0
| 10
|
CDAE
| null |
C1COC[C@H](c2nc3c(s2)[C@@H]2[C@H](C3)[C@H]3CC[C@H]2O3)N1
| true
|
C1CCC(C2CC3CC4C5CCC(C5)C4C3C2)CC1
|
C1COCC(c2nc3c(s2)C2C4CCC(O4)C2C3)N1
| 278.377
| 71.5067
| 1.6211
| 5
| 1
|
COC[C@]1(C)CCN([C@]2(CN)CCN(C)[C@H](C)[C@H]2C)C1
| 2,193,640,864
|
XQYCVUCWAUOKKR-FPCVCCKLSA-N
| 283.46
| 1.402
| 0
| 10
|
CDAE
| null |
COC[C@]1(C)CCN([C@]2(CN)CCN(C)[C@H](C)[C@H]2C)C1
| true
|
CCCC1(C)CCC(C2(CC)CCC(C)C(C)C2C)C1
|
C1CCN(C2CCNCC2)C1
| 283.46
| 83.8314
| 1.4024
| 4
| 1
|
CO[C@@H]1C[C@@H](CO)N(c2sc(C=O)c(C)c2C)C1
| 2,254,667,620
|
UUEQGUKMYMFANI-WDEREUQCSA-N
| 269.366
| 1.763
| 0
| 10
|
CDAE
| null |
CO[C@@H]1C[C@@H](CO)N(c2sc(C=O)c(C)c2C)C1
| true
|
CCC1CC(CC)C(C2CC(CC)C(C)C2C)C1
|
c1csc(N2CCCC2)c1
| 269.366
| 72.8143
| 1.76344
| 5
| 1
|
CC(C)(C)CS(=O)(=O)N[C@@H]1CC[C@@H](N)C1(C)C
| 2,026,157,285
|
UKNGEHVUSIZITJ-NXEZZACHSA-N
| 262.419
| 1.468
| 0
| 10
|
CDAE
| null |
CC(C)(C)CS(=O)(=O)N[C@@H]1CC[C@@H](N)C1(C)C
| true
|
CC1CCC(CC(C)(C)CC(C)(C)C)C1(C)C
|
C1CCCC1
| 262.419
| 71.1559
| 1.4678
| 3
| 2
|
COc1ccccc1[C@@H](C[C@@H]1CCS(=O)(=O)C1)NN
| 97,689,501
|
LKZVFDPCOYXUPW-CMPLNLGQSA-N
| 284.381
| 1.024
| 0
| 10
|
CDAE
| null |
COc1ccccc1[C@@H](C[C@@H]1CCS(=O)(=O)C1)NN
| true
|
CCC1CCCCC1C(CC)CC1CCC(C)(C)C1
|
O=S1(=O)CCC(CCc2ccccc2)C1
| 284.381
| 74.4359
| 1.0244
| 5
| 2
|
CCNC[C@@H](O)c1cc(NC(C)=O)ccc1OC
| 96,890,693
|
BZJNJIFJTFJFPF-GFCCVEGCSA-N
| 252.314
| 1.297
| 0
| 10
|
CDAE
| null |
CCNC[C@@H](O)c1cc(NC(C)=O)ccc1OC
| true
|
CCCCC(C)C1CC(CC(C)C)CCC1CC
|
c1ccccc1
| 252.314
| 70.8012
| 1.2965
| 4
| 3
|
CO[C@H]1C[C@@H]2C[C@](OC[C@@H]3CCOC3)(C(=O)O)C[C@H]12
| 2,333,939,784
|
PYJJVUQIAURXLX-VXUPGSCNSA-N
| 270.325
| 1.308
| 0
| 10
|
CDAE
| null |
CO[C@H]1C[C@@H]2C[C@](OC[C@@H]3CCOC3)(C(=O)O)C[C@@H]21
| false
|
CCC1CC2CC(CCC3CCCC3)(C(C)C)CC12
|
C1CC(COC2CC3CCC3C2)CO1
| 270.325
| 66.8728
| 1.3078
| 4
| 1
|
O=C(N[C@H](CCF)C(=O)O)N[C@@]12CCCC[C@@H]1OCC2
| 2,177,577,377
|
JPJMGHVRMSMAKL-GBIKHYSHSA-N
| 288.319
| 1.2
| 0
| 10
|
CDAE
| null |
O=C(N[C@H](CCF)C(=O)O)N[C@@]12CCCC[C@@H]1OCC2
| true
|
CCCC(CC(C)CC12CCCCC1CCC2)C(C)C
|
C1CCC2OCCC2C1
| 288.319
| 69.2392
| 1.2001
| 3
| 3
|
C[C@H]1CC2CC(C(=O)N3CC[C@@](C)(CN)C3)(C2)O1
| 2,319,567,113
|
JQRZLYRARAGYIB-AKXGODRKSA-N
| 252.358
| 1.141
| 0
| 10
|
CDAE
| null |
C[C@H]1CC2CC(C(=O)N3CC[C@@](C)(CN)C3)(C2)O1
| true
|
CCC1(C)CCC(C(C)C23CC(C)CC(C2)C3)C1
|
O=C(N1CCCC1)C12CC(CCO1)C2
| 252.358
| 68.9774
| 1.1413
| 3
| 1
|
Cc1cc(C(=O)[C@]2(O)C[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]32)cc(C)n1
| 2,239,074,428
|
UMVIXBMQLKYHBI-PAURTPPISA-N
| 273.332
| 1.81
| 0
| 10
|
CDAE
| null |
Cc1cc(C(=O)[C@]2(O)C[C@H]3[C@@H]2[C@H]2CC[C@H]3O2)cc(C)n1
| false
|
CC1CC(C)CC(C(C)C2(C)CC3C4CCC(C4)C32)C1
|
O=C(c1ccncc1)C1CC2C3CCC(O3)C12
| 273.332
| 72.4833
| 1.80954
| 4
| 1
|
CN[C@H](C)c1ccc(CNC(=O)[C@@H]2CCCO2)cc1
| 2,130,977,465
|
GWHFTFUWZNWCOE-RISCZKNCSA-N
| 262.353
| 1.762
| 0
| 10
|
CDAE
| null |
CN[C@H](C)c1ccc(CNC(=O)[C@@H]2CCCO2)cc1
| true
|
CCC(C)C1CCC(CCC(C)C2CCCC2)CC1
|
O=C(NCc1ccccc1)C1CCCO1
| 262.353
| 74.7374
| 1.7622
| 3
| 2
|
Cn1ccc(CN[C@](C)(C(=O)O)C2CC(C)(C)C2)n1
| 2,348,234,268
|
WBTBIALNUPQRFV-AWEZNQCLSA-N
| 265.357
| 1.789
| 0
| 10
|
CDAE
| null |
Cn1ccc(CN[C@](C)(C(=O)O)C2CC(C)(C)C2)n1
| true
|
CC1CCC(CCC(C)(C(C)C)C2CC(C)(C)C2)C1
|
c1cc(CNCC2CCC2)n[nH]1
| 265.357
| 72.5935
| 1.7892
| 4
| 2
|
C[C@H]1CO[C@H](CN(C)CC(=O)NC2CCCCC2)C1
| 1,883,740,138
|
CTEFGZYKLMATBW-OCCSQVGLSA-N
| 268.401
| 1.792
| 0
| 10
|
CDAE
| null |
C[C@H]1CO[C@H](CN(C)CC(=O)NC2CCCCC2)C1
| true
|
CC(CC(C)CC1CCC(C)C1)CC1CCCCC1
|
O=C(CNCC1CCCO1)NC1CCCCC1
| 268.401
| 76.0337
| 1.7921
| 3
| 1
|
NC[C@@]1([C@@]2(O)C[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2)CCCOCC1
| 2,174,474,779
|
AGBAFDCWCUWPJI-GEONZQJFSA-N
| 281.396
| 1.451
| 0
| 10
|
CDAE
| null |
NC[C@@]1([C@]2(O)C[C@@H]3[C@H](C2)[C@H]2CC[C@H]3O2)CCCOCC1
| false
|
CCC1(C2(C)CC3C4CCC(C4)C3C2)CCCCCC1
|
C1COCCC(C2CC3C4CCC(O4)C3C2)C1
| 281.396
| 75.2162
| 1.4505
| 4
| 2
|
N[C@H]1CC[C@H](c2cn(Cc3cscn3)nn2)CC1
| 2,316,604,266
|
HKLLSZAGNXPZMU-MGCOHNPYSA-N
| 263.37
| 1.768
| 0
| 10
|
CDAE
| null |
N[C@H]1CC[C@H](c2cn(Cc3cscn3)nn2)CC1
| true
|
CC1CCC(C2CCC(CC3CCCC3)C2)CC1
|
c1nc(Cn2cc(C3CCCCC3)nn2)cs1
| 263.37
| 70.4224
| 1.7678
| 6
| 1
|
O=C(O)CCCC1CN(C(=O)NCC2C[C@H]3C[C@@H]3C2)C1
| 2,145,305,979
|
CRLAUYXHWLJUBA-STQMWFEESA-N
| 280.368
| 1.929
| 0
| 10
|
CDAE
| null |
O=C(O)CCCC1CN(C(=O)NCC2C[C@H]3C[C@@H]3C2)C1
| true
|
CC(C)CCCC1CC(C(C)CCC2CC3CC3C2)C1
|
O=C(NCC1CC2CC2C1)N1CCC1
| 280.368
| 74.2695
| 1.9288
| 2
| 2
|
CO[C@]1(C[S@](=N)(=O)C[C@@H]2CC23CC3)CCOC1
| 2,249,112,114
|
ZYBBSOMGZKJPMR-GSDQYQHOSA-N
| 259.371
| 1.639
| 0
| 10
|
CDAE
| null |
CO[C@]1(C[S@](=N)(=O)C[C@@H]2CC23CC3)CCOC1
| true
|
CCC1(CC(C)(C)CC2CC23CC3)CCCC1
|
N=S(=O)(CC1CCOC1)CC1CC12CC2
| 259.371
| 65.5461
| 1.63877
| 4
| 1
|
CCC[C@H](CCO)NC(=O)[C@@H]1C[C@@H]1C1CCOCC1
| 2,135,266,814
|
CNQMYDBPMORLCY-MGPQQGTHSA-N
| 269.385
| 1.716
| 0
| 10
|
CDAE
| null |
CCC[C@H](CCO)NC(=O)[C@@H]1C[C@@H]1C1CCOCC1
| true
|
CCCC(CCC)CC(C)C1CC1C1CCCCC1
|
C1CC(C2CC2)CCO1
| 269.385
| 73.6815
| 1.7164
| 3
| 2
|
COCC1(CN(C)C(=O)[C@]2(C)CCCCN2)CC1
| 2,074,608,323
|
SPVHEEHAZFACHS-ZDUSSCGKSA-N
| 254.374
| 1.404
| 0
| 10
|
CDAE
| null |
COCC1(CN(C)C(=O)[C@]2(C)CCCCN2)CC1
| true
|
CCCC1(CC(C)C(C)C2(C)CCCCC2)CC1
|
O=C(NCC1CC1)C1CCCCN1
| 254.374
| 71.4387
| 1.4036
| 3
| 1
|
Brc1cccnc1N1CCN[C@@H]2CC[C@H]21
| 1,960,947,990
|
HZZAEADQSRIAPK-NXEZZACHSA-N
| 268.158
| 1.785
| 0
| 10
|
CDAE
| null |
Brc1cccnc1N1CCN[C@@H]2CC[C@H]21
| true
|
CC1CCCCC1C1CCCC2CCC21
|
c1ccc(N2CCNC3CCC32)nc1
| 268.158
| 64.0957
| 1.7847
| 3
| 1
|
CNC(=O)[C@H](CC(C)C)N[C@@]1(C(=O)O)CC[C@H]1SC
| 2,353,488,724
|
SWIGDMAGKOLKIP-CWSCBRNRSA-N
| 288.413
| 1.086
| 0
| 10
|
CDAE
| null |
CNC(=O)[C@H](CC(C)C)N[C@@]1(C(=O)O)CC[C@H]1SC
| true
|
CCC(C)C(CC(C)C)CC1(C(C)C)CCC1CC
|
C1CCC1
| 288.413
| 77.3492
| 1.0855
| 4
| 3
|
C[C@@H]1CC(O)([C@H](N)[C@@H]2CC[C@@H]3C[C@H]3C2)C[C@@H](C)N1C
| 2,110,564,032
|
MUJKXGVMRDHUBV-LWGJEFJTSA-N
| 266.429
| 1.984
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC(O)([C@H](N)[C@@H]2CC[C@@H]3C[C@H]3C2)C[C@@H](C)N1C
| true
|
CC1CC(C)(C(C)C2CCC3CC3C2)CC(C)C1C
|
C1CC(CC2CCC3CC3C2)CCN1
| 266.429
| 77.7842
| 1.9836
| 3
| 2
|
C[C@@H]1CCN(C(=O)[C@](C)(N)CC(F)(F)F)C[C@@H]1C(=O)O
| 2,175,096,022
|
IQRHUJAFSKBGNG-VHSKPIJISA-N
| 296.289
| 1.225
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCN(C(=O)[C@](C)(N)CC(F)(F)F)C[C@@H]1C(=O)O
| true
|
CC(C)C1CC(C(C)C(C)(C)CC(C)(C)C)CCC1C
|
C1CCNCC1
| 296.289
| 64.7512
| 1.2254
| 3
| 2
|
N[C@@H](CCOC[C@H]1COC2(CCC2)CO1)C(F)F
| 2,316,256,654
|
AHBORJQIJGFIPE-UWVGGRQHSA-N
| 265.3
| 1.324
| 0
| 10
|
CDAE
| null |
N[C@@H](CCOC[C@H]1COC2(CCC2)CO1)C(F)F
| true
|
CC(C)C(C)CCCCC1CCC2(CCC2)CC1
|
C1CC2(C1)COCCO2
| 265.3
| 61.6894
| 1.3236
| 4
| 1
|
CN[C@@](C)(CCCCOC[C@H](C)COC)C(=O)O
| 2,085,922,651
|
NNMWPVZZZJFXJS-YPMHNXCESA-N
| 261.362
| 1.519
| 0
| 10
|
CDAE
| null |
CN[C@@](C)(CCCCOC[C@H](C)COC)C(=O)O
| true
|
CCCC(C)CCCCCCC(C)(CC)C(C)C
| 261.362
| 70.8105
| 1.5185
| 4
| 2
|
|
O=C(O)C1CC(O)(C(=O)C[C@H]2CC[C@H]2C(F)(F)F)C1
| 2,224,451,758
|
BLELFEPLTJEQBW-UXLMVSNSSA-N
| 280.242
| 1.76
| 0
| 10
|
CDAE
| null |
O=C(O)C1CC(O)(C(=O)C[C@H]2CC[C@H]2C(F)(F)F)C1
| true
|
CC(C)C1CC(C)(C(C)CC2CCC2C(C)(C)C)C1
|
O=C(CC1CCC1)C1CCC1
| 280.242
| 57.2026
| 1.7598
| 3
| 2
|
CC1(C)CCNC[C@@H]1CNC[C@@H]1[C@H]2CCCO[C@@H]12
| 2,056,395,287
|
AZYIJLHKFBLKFJ-AAVRWANBSA-N
| 252.402
| 1.637
| 0
| 10
|
CDAE
| null |
CC1(C)CCNC[C@@H]1CNC[C@@H]1[C@H]2CCCO[C@H]21
| false
|
CC1(C)CCCCC1CCCC1C2CCCCC21
|
C1CNCC(CNCC2C3CCCOC32)C1
| 252.402
| 73.5814
| 1.6367
| 3
| 2
|
CC[C@](CN)([C@H](C)CN(C)C)N1C[C@@H]2[C@@H](C1)C2(C)C
| 2,273,111,227
|
CXAFKXYWRHCORQ-KQTLUZQSSA-N
| 267.461
| 1.879
| 0
| 10
|
CDAE
| null |
CC[C@](CN)([C@H](C)CN(C)C)N1C[C@@H]2[C@@H](C1)C2(C)C
| true
|
CCC(CC)(C(C)CC(C)C)C1CC2C(C1)C2(C)C
|
C1NCC2CC12
| 267.461
| 82.1284
| 1.8794
| 3
| 1
|
C[C@H]1C[C@@H](C)[C@@H]1[C@]1(OCCN)COC2(COC2)C1
| 2,317,029,449
|
NHQLJFSLOMBPKI-OWTLIXCDSA-N
| 255.358
| 1.182
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H](C)[C@H]1[C@]1(OCCN)COC2(COC2)C1
| false
|
CCCCC1(C2C(C)CC2C)CCC2(CCC2)C1
|
C1CC(C2COC3(COC3)C2)C1
| 255.358
| 68.2914
| 1.1819
| 4
| 1
|
CCO[C@H](CO[C@]1(C(=O)O)CCCC[C@@H]1N)C1CC1
| 1,918,998,364
|
XNRZQYGCDGXQEI-MBNYWOFBSA-N
| 271.357
| 1.543
| 0
| 10
|
CDAE
| null |
CCO[C@H](CO[C@]1(C(=O)O)CCCC[C@@H]1N)C1CC1
| true
|
CCCC(CCC1(C(C)C)CCCCC1C)C1CC1
|
C1CCC(OCCC2CC2)CC1
| 271.357
| 70.9002
| 1.5428
| 4
| 2
|
NC(=O)[C@@H]1C[C@H]1C1CCN(c2cc3c(nn2)CCC3)CC1
| 585,512,432
|
ORWNIFLZVVVFKK-QWHCGFSZSA-N
| 286.379
| 1.303
| 0
| 10
|
CDAE
| null |
NC(=O)[C@@H]1C[C@H]1C1CCN(c2cc3c(nn2)CCC3)CC1
| true
|
CC(C)C1CC1C1CCC(C2CCC3CCCC3C2)CC1
|
c1c(N2CCC(C3CC3)CC2)nnc2c1CCC2
| 286.379
| 79.7854
| 1.3031
| 4
| 1
|
CN(C(=O)N[C@H](C(=O)O)C1CC1)[C@@H]1CC[C@]12CCCO2
| 2,160,671,029
|
FVFIVAJLKPRQCI-UHIISALHSA-N
| 282.34
| 1.203
| 0
| 10
|
CDAE
| null |
CN(C(=O)N[C@H](C(=O)O)C1CC1)[C@@H]1CC[C@]12CCCO2
| true
|
CC(C)C(CC(C)C(C)C1CCC12CCCC2)C1CC1
|
O=C(NCC1CC1)NC1CCC12CCCO2
| 282.34
| 71.3815
| 1.2026
| 3
| 2
|
CC(C)Oc1cc(SC[C@H](O)CO)c(N)cc1F
| 93,957,328
|
YJUMFPUBLYYXNZ-MRVPVSSYSA-N
| 275.345
| 1.64
| 0
| 10
|
CDAE
| null |
CC(C)Oc1cc(SC[C@H](O)CO)c(N)cc1F
| true
|
CCC(C)CCC1CC(CC(C)C)C(C)CC1C
|
c1ccccc1
| 275.345
| 70.393
| 1.6404
| 5
| 3
|
CCOC(=O)C[C@@H](NC(=O)OC)c1ccncc1
| 837,127,764
|
IRQZPWIGKAOWEY-SNVBAGLBSA-N
| 252.27
| 1.432
| 0
| 10
|
CDAE
| null |
CCOC(=O)C[C@@H](NC(=O)OC)c1ccncc1
| true
|
CCCC(C)CC(CC(C)CC)C1CCCCC1
|
c1ccncc1
| 252.27
| 63.7687
| 1.4319
| 5
| 1
|
CC[C@H](OC)[C@@H](O)[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O
| 1,882,116,033
|
RYNRHEXBNMBBPF-IGJMFERPSA-N
| 291.344
| 1.14
| 0
| 10
|
CDAE
| null |
CC[C@H](OC)[C@@H](O)[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O
| true
|
CCC(CC)C(C)C(C)(CC(C)CC(C)(C)C)C(C)C
| 291.344
| 72.5053
| 1.1403
| 5
| 3
|
|
CSC1([C@H](CN)N2CCO[C@H](CC(F)(F)F)C2)CC1
| 699,183,843
|
GCZCAYSTHNJQAP-ZJUUUORDSA-N
| 298.374
| 1.863
| 0
| 10
|
CDAE
| null |
CSC1([C@H](CN)N2CCO[C@H](CC(F)(F)F)C2)CC1
| true
|
CCC(C1CCCC(CC(C)(C)C)C1)C1(CC)CC1
|
C1CN(CC2CC2)CCO1
| 298.374
| 70.3074
| 1.8625
| 4
| 1
|
O[C@H](C[C@@H]1[C@@H]2CCOC[C@H]21)[C@@]1(CCF)CCNC1
| 2,082,269,713
|
LXBXKBFERFKIQQ-MRTXSQPYSA-N
| 257.349
| 1.359
| 0
| 10
|
CDAE
| null |
O[C@H](C[C@@H]1[C@@H]2CCOC[C@H]21)[C@@]1(CCF)CCNC1
| true
|
CCCC1(C(C)CC2C3CCCCC32)CCCC1
|
C1CC(CCC2C3CCOCC32)CN1
| 257.349
| 67.0415
| 1.3592
| 3
| 2
|
CCc1ccc(OC)c([C@@H](C)C(=O)NN(C)C)c1
| 259,046,692
|
UOHRXKUESRGJIC-SNVBAGLBSA-N
| 250.342
| 1.954
| 0
| 10
|
CDAE
| null |
CCc1ccc(OC)c([C@@H](C)C(=O)NN(C)C)c1
| true
|
CCC1CCC(CC)C(C(C)C(C)CC(C)C)C1
|
c1ccccc1
| 250.342
| 72.6167
| 1.9539
| 3
| 1
|
CCCn1nnnc1CN[C@@H]1CCCCC[C@@H]1OCC
| 2,154,186,669
|
IMDHDDWNHPCUKY-OLZOCXBDSA-N
| 281.404
| 1.911
| 0
| 10
|
CDAE
| null |
CCCn1nnnc1CN[C@@H]1CCCCC[C@@H]1OCC
| true
|
CCCC1CCCCCC1CCC1CCCC1CCC
|
C1CCCC(NCc2nnn[nH]2)CC1
| 281.404
| 77.2347
| 1.9105
| 6
| 1
|
Cn1cc(C(=O)[C@@]2(O)C[C@@H]3OCC[C@@H]32)c(C(F)F)n1
| 2,352,559,909
|
PWEOPFOWEWGYNP-YVZVNANGSA-N
| 272.251
| 1.08
| 0
| 10
|
CDAE
| null |
Cn1cc(C(=O)[C@@]2(O)C[C@@H]3OCC[C@@H]32)c(C(F)F)n1
| true
|
CC1CC(C(C)C)C(C(C)C2(C)CC3CCCC32)C1
|
O=C(c1cn[nH]c1)C1CC2OCCC21
| 272.251
| 59.9093
| 1.0803
| 5
| 1
|
FC12COC(CNCC3CC(n4ccnc4)C3)(C1)C2
| 2,353,068,827
|
RBSFHVRWMMFWJY-UHFFFAOYSA-N
| 265.332
| 1.695
| 0
| 10
|
CDAE
| null |
FC12COC(CNCC3CC(n4ccnc4)C3)(C1)C2
| true
|
CC12CCC(CCCC3CC(C4CCCC4)C3)(C1)C2
|
c1cn(C2CC(CNCC34CC(CO3)C4)C2)cn1
| 265.332
| 68.6137
| 1.6949
| 4
| 1
|
Cc1cc(F)c([C@@H](O)[C@@H](C)S(C)(=O)=O)c(F)c1
| 398,488,775
|
BHBMJFYANIDRFN-HQJQHLMTSA-N
| 264.293
| 1.74
| 0
| 10
|
CDAE
| null |
Cc1cc(F)c([C@@H](O)[C@@H](C)S(C)(=O)=O)c(F)c1
| true
|
CC1CC(C)C(C(C)C(C)C(C)(C)C)C(C)C1
|
c1ccccc1
| 264.293
| 60.3606
| 1.73972
| 3
| 1
|
CN(C[C@]1(C)CCCO1)C(=O)[C@@H]1CC[C@@H]2NCC[C@@H]2C1
| 2,191,905,887
|
WMDNFEAWTMZEER-NYTXWWLZSA-N
| 280.412
| 1.792
| 0
| 10
|
CDAE
| null |
CN(C[C@]1(C)CCCO1)C(=O)[C@@H]1CC[C@@H]2NCC[C@@H]2C1
| true
|
CC(CC1(C)CCCC1)C(C)C1CCC2CCCC2C1
|
O=C(NCC1CCCO1)C1CCC2NCCC2C1
| 280.412
| 78.4667
| 1.7921
| 3
| 1
|
C[C@H]1CCN(C(=O)NCCCC2CC2)C[C@H]1C(=O)O
| 563,078,316
|
UXNYKPRHFDXGOD-CMPLNLGQSA-N
| 268.357
| 1.929
| 0
| 10
|
CDAE
| null |
C[C@H]1CCN(C(=O)NCCCC2CC2)C[C@H]1C(=O)O
| true
|
CC(C)C1CC(C(C)CCCCC2CC2)CCC1C
|
O=C(NCCCC1CC1)N1CCCCC1
| 268.357
| 71.8365
| 1.9288
| 2
| 2
|
O=C(O)C[C@@H]1COCCN1C[C@@H]1C[C@@H]2CCCC[C@@H]2O1
| 379,037,277
|
HBMXZGHCHBMYIR-CRWXNKLISA-N
| 283.368
| 1.51
| 0
| 10
|
CDAE
| null |
O=C(O)C[C@@H]1COCCN1C[C@@H]1C[C@@H]2CCCC[C@@H]2O1
| true
|
CC(C)CC1CCCCC1CC1CC2CCCCC2C1
|
C1CCC2OC(CN3CCOCC3)CC2C1
| 283.368
| 73.6688
| 1.5096
| 4
| 1
|
CN(C)CCC1(C)CN(CCC[C@@H]2C[C@@H]2C(=O)O)C1
| 2,337,450,331
|
AFNCXRHVEPSYAN-OLZOCXBDSA-N
| 268.401
| 1.761
| 0
| 10
|
CDAE
| null |
CN(C)CCC1(C)CN(CCC[C@@H]2C[C@@H]2C(=O)O)C1
| true
|
CC(C)CCC1(C)CC(CCCC2CC2C(C)C)C1
|
C(CC1CC1)CN1CCC1
| 268.401
| 76.1848
| 1.7609
| 3
| 1
|
CS[C@@H]1CCN([C@@](C)(C(=O)O)C2CCC(N)CC2)C1
| 2,350,315,838
|
DPFFTDOLJNTTHF-UAKHECDHSA-N
| 286.441
| 1.785
| 0
| 10
|
CDAE
| null |
CS[C@@H]1CCN([C@@](C)(C(=O)O)C2CCC(N)CC2)C1
| true
|
CCC1CCC(C(C)(C(C)C)C2CCC(C)CC2)C1
|
C1CCC(CN2CCCC2)CC1
| 286.441
| 79.4672
| 1.7845
| 4
| 2
|
C[C@H]1C[C@@H]2CN(c3nc4c(s3)C(=O)CC4)CCN2C1
| 2,124,762,890
|
VRPPJPZDQPZXQV-VHSXEESVSA-N
| 277.393
| 1.802
| 0
| 10
|
CDAE
| null |
C[C@H]1C[C@@H]2CN(c3nc4c(s3)C(=O)CC4)CCN2C1
| true
|
CC1CC2CCC(C3CC4CCC(C)C4C3)CC2C1
|
O=C1CCc2nc(N3CCN4CCCC4C3)sc21
| 277.393
| 76.1205
| 1.8024
| 5
| 0
|
Cc1ccc(CN(C)C[C@H]2CN(C)CCN2)cc1C
| 258,893,641
|
KHGCWIWPYXPXCW-MRXNPFEDSA-N
| 261.413
| 1.639
| 0
| 10
|
CDAE
| null |
Cc1ccc(CN(C)C[C@H]2CN(C)CCN2)cc1C
| true
|
CC1CCCC(CC(C)CC2CCC(C)C(C)C2)C1
|
c1ccc(CNCC2CNCCN2)cc1
| 261.413
| 81.5377
| 1.63884
| 3
| 1
|
C[C@H](O)[C@@H]1CCCCN1C(=O)N[C@H](C(=O)O)C(C)(C)C
| 688,106,734
|
PXXXOXFNQCGRON-GARJFASQSA-N
| 286.372
| 1.431
| 0
| 10
|
CDAE
| null |
C[C@H](O)[C@@H]1CCCCN1C(=O)N[C@H](C(=O)O)C(C)(C)C
| true
|
CC(C)C1CCCCC1C(C)CC(C(C)C)C(C)(C)C
|
C1CCNCC1
| 286.372
| 75.4363
| 1.4306
| 3
| 3
|
CN[C@H](CC[C@H](C)COC)[C@@]1(O)C[C@H](C)n2ccnc21
| 2,187,510,606
|
VJQJDMDLHODIFD-XPCVCDNBSA-N
| 281.4
| 1.686
| 0
| 10
|
CDAE
| null |
CN[C@H](CC[C@H](C)COC)[C@@]1(O)C[C@H](C)n2ccnc21
| true
|
CCCC(C)CCC(CC)C1(C)CC(C)C2CCCC21
|
c1cn2c(n1)CCC2
| 281.4
| 78.5735
| 1.6861
| 5
| 2
|
Cc1nc(NC(=O)CO)sc1C(=O)Nc1ccccc1
| 1,865,949,520
|
WINWGLAIWRYDMZ-UHFFFAOYSA-N
| 291.332
| 1.635
| 0
| 10
|
CDAE
| null |
Cc1nc(NC(=O)CO)sc1C(=O)Nc1ccccc1
| true
|
CCC(C)CC1CC(C)C(C(C)CC2CCCCC2)C1
|
O=C(Nc1ccccc1)c1cncs1
| 291.332
| 76.9617
| 1.63462
| 5
| 3
|
CN[C@H](c1cnc(OC)cn1)[C@]1(O)CC[C@@H](C)[C@H](C)C1
| 2,147,708,177
|
QLUCXIAQAFUOIK-FKGLVLAHSA-N
| 279.384
| 1.933
| 0
| 10
|
CDAE
| null |
CN[C@H](c1cnc(OC)cn1)[C@]1(O)CC[C@@H](C)[C@H](C)C1
| true
|
CCC1CCC(C(CC)C2(C)CCC(C)C(C)C2)CC1
|
c1cnc(CC2CCCCC2)cn1
| 279.384
| 77.5135
| 1.9329
| 5
| 2
|
CCC1(N)CC(n2c(C)c(C(=O)O)c(C)cc2=O)C1
| 2,132,733,043
|
ANGRENXZYMUJGH-UHFFFAOYSA-N
| 264.325
| 1.606
| 0
| 10
|
CDAE
| null |
CCC1(N)CC(n2c(C)c(C(=O)O)c(C)cc2=O)C1
| true
|
CCC1(C)CC(C2C(C)CC(C)C(C(C)C)C2C)C1
|
O=c1ccccn1C1CCC1
| 264.325
| 72.6157
| 1.60574
| 4
| 2
|
Cc1cnc(OC[C@@]2(F)CCCNC2)c(C(=O)O)c1
| 2,128,181,503
|
XQDFIIWUWGQOFF-CYBMUJFWSA-N
| 268.288
| 1.559
| 0
| 10
|
CDAE
| null |
Cc1cnc(OC[C@@]2(F)CCCNC2)c(C(=O)O)c1
| true
|
CC1CCC(CCC2(C)CCCCC2)C(C(C)C)C1
|
c1ccc(OCC2CCCNC2)nc1
| 268.288
| 67.371
| 1.55872
| 4
| 2
|
O=C(NC[C@]1(O)CCCOC1)[C@@H]1C[C@H]2CCCC[C@H]21
| 2,111,796,659
|
YHCVOFIWVYTWLJ-RGCMKSIDSA-N
| 267.369
| 1.47
| 0
| 10
|
CDAE
| null |
O=C(NC[C@]1(O)CCCOC1)[C@@H]1C[C@H]2CCCC[C@H]21
| true
|
CC(CCC1(C)CCCCC1)C1CC2CCCCC21
|
O=C(NCC1CCCOC1)C1CC2CCCCC21
| 267.369
| 71.5675
| 1.4704
| 3
| 2
|
O=C(NCC1(F)CCOCC1)c1ccncc1O
| 1,188,639,147
|
UZPYWWGHKBHFIY-UHFFFAOYSA-N
| 254.261
| 1.036
| 0
| 10
|
CDAE
| null |
O=C(NCC1(F)CCOCC1)c1ccncc1O
| true
|
CC1CCCCC1C(C)CCC1(C)CCCCC1
|
O=C(NCC1CCOCC1)c1ccncc1
| 254.261
| 62.127
| 1.0357
| 4
| 2
|
CN(C(=O)[C@@H]1[C@@H]2CCCN[C@H]21)C1(C)CCOCC1
| 2,054,619,406
|
MKMSNUIFRRMBHW-QJPTWQEYSA-N
| 252.358
| 1.012
| 0
| 10
|
CDAE
| null |
CN(C(=O)[C@@H]1[C@@H]2CCCN[C@H]21)C1(C)CCOCC1
| true
|
CC(C1C2CCCCC21)C(C)C1(C)CCCCC1
|
O=C(NC1CCOCC1)C1C2CCCNC21
| 252.358
| 69.2327
| 1.0119
| 3
| 1
|
NC[C@H]1CCCC[C@]1(NCCC(F)F)C(=O)O
| 2,305,680,952
|
VPMKMUQPKQMFLU-LDYMZIIASA-N
| 250.289
| 1.204
| 0
| 10
|
CDAE
| null |
NC[C@H]1CCCC[C@]1(NCCC(F)F)C(=O)O
| true
|
CCC1CCCCC1(CCCC(C)C)C(C)C
|
C1CCCCC1
| 250.289
| 60.0029
| 1.2035
| 3
| 3
|
C[C@@H](O)CN(CCO)C(=O)/C=C\c1cccc(Cl)c1
| 394,026,506
|
MQCCJTPVYFCOBR-ISALQUGTSA-N
| 283.755
| 1.555
| 0
| 10
|
CDAE
| null |
C[C@@H](O)CN(CCO)C(=O)/C=C\c1cccc(Cl)c1
| true
|
CCCC(CC(C)C)C(C)CCC1CCCC(C)C1
|
c1ccccc1
| 283.755
| 75.8326
| 1.5549
| 3
| 2
|
Cc1cc(C(=O)NC[C@@H]2CCOC2)sc1C=CC(=O)O
| 2,143,358,114
|
QOHDAOBPMBXCKR-JTQLQIEISA-N
| 295.36
| 1.921
| 0
| 10
|
CDAE
| null |
Cc1cc(C(=O)NC[C@@H]2CCOC2)sc1C=CC(=O)O
| true
|
CC(C)CCC1CC(C(C)CCC2CCCC2)CC1C
|
O=C(NCC1CCOC1)c1cccs1
| 295.36
| 76.985
| 1.92062
| 4
| 2
|
CC1(C)[C@H]2CO[C@]1(c1nnc(CCC(=O)O)o1)C2
| 2,313,358,616
|
UCBRLKAQPOQIDN-KRTXAFLBSA-N
| 252.27
| 1.358
| 0
| 10
|
CDAE
| null |
CC1(C)[C@H]2CO[C@]1(c1nnc(CCC(=O)O)o1)C2
| true
|
CC(C)CCC1CCC(C23CCC(C2)C3(C)C)C1
|
c1nnc(C23CC(CO2)C3)o1
| 252.27
| 59.7728
| 1.3584
| 5
| 1
|
O=C1NC(=O)[C@]2(CCCN(C[C@@H]3CC[C@H]4C[C@H]4C3)C2)N1
| 660,440,845
|
KHRNVPALVOWLPS-NWJSVONSSA-N
| 277.368
| 1.097
| 0
| 10
|
CDAE
| null |
O=C1NC(=O)[C@]2(CCCN(C[C@@H]3CC[C@H]4C[C@H]4C3)C2)N1
| true
|
CC1CC(C)C2(CCCC(CC3CCC4CC4C3)C2)C1
|
O=C1NC(=O)C2(CCCN(CC3CCC4CC4C3)C2)N1
| 277.368
| 74.0174
| 1.0966
| 3
| 2
|
O=C(Nc1ccsc1)N1CC(O)(C(F)(F)C(=O)O)C1
| 2,110,678,769
|
CABDDTKIDFDJOZ-UHFFFAOYSA-N
| 292.263
| 1.047
| 0
| 10
|
CDAE
| null |
O=C(Nc1ccsc1)N1CC(O)(C(F)(F)C(=O)O)C1
| true
|
CC(CC1CCCC1)C1CC(C)(C(C)(C)C(C)C)C1
|
O=C(Nc1ccsc1)N1CCC1
| 292.263
| 62.4433
| 1.0466
| 4
| 3
|
CCOC(=O)CNC(=O)N(C)[C@@H]1CC[C@H]2C[C@H]2C1
| 2,047,273,840
|
CWYGQCVAHKMESL-GARJFASQSA-N
| 254.33
| 1.38
| 0
| 10
|
CDAE
| null |
CCOC(=O)CNC(=O)N(C)[C@@H]1CC[C@H]2C[C@H]2C1
| true
|
CCCC(C)CCC(C)C(C)C1CCC2CC2C1
|
C1CCC2CC2C1
| 254.33
| 67.0307
| 1.3795
| 3
| 1
|
CSC1(CN(C)[C@@H]2C[C@H]3[C@H]4CC[C@@H](O4)[C@H]32)CNC1
| 2,315,410,028
|
VJTRNMJKJGDVMI-ZOLYEBIHSA-N
| 268.426
| 1.189
| 0
| 10
|
CDAE
| null |
CSC1(CN(C)[C@@H]2C[C@@H]3[C@H]2[C@H]2CC[C@H]3O2)CNC1
| false
|
CCC1(CC(C)C2CC3C4CCC(C4)C23)CCC1
|
C1NCC1CNC1CC2C3CCC(O3)C12
| 268.426
| 75.0257
| 1.1891
| 4
| 1
|
CN(C[C@@H]1OCC1(C)C)C1C[C@@H]2CC[C@H](C1)N2C
| 2,041,545,985
|
KMBAXJXKGPTRNY-PIGZVRMJSA-N
| 252.402
| 1.968
| 0
| 10
|
CDAE
| null |
CN(C[C@@H]1OCC1(C)C)C1C[C@H]2CC[C@@H](C1)N2C
| false
|
CC(CC1CCC1(C)C)C1CC2CCC(C1)C2C
|
C1CC(CNC2CC3CCC(C2)N3)O1
| 252.402
| 73.746
| 1.9684
| 3
| 0
|
CN1N=C=C(Br)[C-]1C1=C[C@@H](N)CCC1
| 725,454,522
|
ATIDNWPCNQDAAQ-QMMMGPOBSA-N
| 255.139
| 1.765
| 0
| 10
|
CDAE
| null |
CN1N=C=C(Br)[C-]1C1=C[C@@H](N)CCC1
| true
|
CC1CCCC(C2C(C)CCC2C)C1
|
C1=C[C-](C2=CCCCC2)NN=1
| 255.139
| 60.7904
| 1.76489
| 3
| 1
|
CNCc1ccc(OC)nc1N1CC[C@@H]2[C@H](OC)C[C@H]21
| 2,239,885,226
|
DKYNJVSGBZFPCA-YNEHKIRRSA-N
| 277.368
| 1.423
| 0
| 10
|
CDAE
| null |
CNCc1ccc(OC)nc1N1CC[C@H]2[C@H]1C[C@H]2OC
| false
|
CCCC1CCC(CC)CC1C1CCC2C(CC)CC21
|
c1ccc(N2CCC3CCC32)nc1
| 277.368
| 78.2077
| 1.4232
| 5
| 1
|
C=C/C=C/CC(=O)NCCN1C[C@H](C)OC[C@H]1C
| 1,629,042,298
|
NBRVODJIAINECO-PBJSTTKNSA-N
| 252.358
| 1.344
| 0
| 10
|
CDAE
| null |
C=C/C=C/CC(=O)NCCN1C[C@H](C)OC[C@H]1C
| true
|
CCCCCC(C)CCCC1CC(C)CCC1C
|
C1COCCN1
| 252.358
| 73.4127
| 1.3441
| 3
| 1
|
N=C(NO)c1ncccc1OCC[C@@H]1CCCCO1
| 2,227,761,969
|
SNTBRHGQLYQNEV-JTQLQIEISA-N
| 265.313
| 1.724
| 0
| 10
|
CDAE
| null |
N=C(NO)c1ncccc1OCC[C@@H]1CCCCO1
| true
|
CCC(C)C1CCCCC1CCCC1CCCCC1
|
c1cncc(OCCC2CCCCO2)c1
| 265.313
| 69.6909
| 1.72377
| 5
| 3
|
CN[C@H]1CCN(CCC(=O)N2CCCC2)[C@H](C)C1
| 2,053,479,247
|
ONIDXSQTAIDNCH-OLZOCXBDSA-N
| 253.39
| 1.071
| 0
| 10
|
CDAE
| null |
CN[C@H]1CCN(CCC(=O)N2CCCC2)[C@H](C)C1
| true
|
CCC1CCC(CCC(C)C2CCCC2)C(C)C1
|
O=C(CCN1CCCCC1)N1CCCC1
| 253.39
| 73.5477
| 1.0712
| 3
| 1
|
C[C@@H]1OCCO[C@H]1CN(C)CC1C[C@@H](C)O[C@H](C)C1
| 2,087,374,786
|
NTOMTHXKBVRAMZ-CXTNEJHOSA-N
| 271.401
| 1.926
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC(CN(C)C[C@@H]2OCCO[C@H]2C)C[C@@H](C)O1
| false
|
CC1CC(C)CC(CC(C)CC2CCCCC2C)C1
|
C1CC(CNCC2COCCO2)CCO1
| 271.401
| 75.384
| 1.9257
| 4
| 0
|
CN(C)C(C)(C)[C@@H](O)c1ccn(C(F)(F)F)n1
| 2,252,759,978
|
XOIYCIQOSKYMIF-QMMMGPOBSA-N
| 251.252
| 1.733
| 0
| 10
|
CDAE
| null |
CN(C)C(C)(C)[C@@H](O)c1ccn(C(F)(F)F)n1
| true
|
CC(C)C(C)(C)C(C)C1CCC(C(C)(C)C)C1
|
c1cn[nH]c1
| 251.252
| 56.2508
| 1.733
| 4
| 1
|
CO[C@@H](CNC(=O)NCc1csc(C)n1)[C@H]1CCOC1
| 660,380,444
|
FHKVCJQBJVXYEL-JQWIXIFHSA-N
| 299.396
| 1.302
| 0
| 10
|
CDAE
| null |
CO[C@@H](CNC(=O)NCc1csc(C)n1)[C@H]1CCOC1
| true
|
CCC(CCC(C)CCC1CCC(C)C1)C1CCCC1
|
O=C(NCCC1CCOC1)NCc1cscn1
| 299.396
| 76.8124
| 1.30222
| 5
| 2
|
CC[C@H](NC(=O)NCC1(C)C[C@H]2C[C@@H]2C1)C(=O)O
| 630,490,774
|
CPNFKMGEGKPRTH-BBBLOLIVSA-N
| 254.33
| 1.585
| 0
| 10
|
CDAE
| null |
CC[C@H](NC(=O)NCC1(C)C[C@H]2C[C@@H]2C1)C(=O)O
| true
|
CCC(CC(C)CCC1(C)CC2CC2C1)C(C)C
|
C1CC2CC2C1
| 254.33
| 67.1872
| 1.585
| 2
| 3
|
O=C(O)[C@]1(O[C@H]2CC[C@@H]3C[C@H]23)CO[C@]2(CCOC2)C1
| 2,333,332,445
|
FLXTXLLHTIVSBO-CAFXUDQZSA-N
| 268.309
| 1.204
| 0
| 10
|
CDAE
| null |
O=C(O)[C@]1(O[C@H]2CC[C@@H]3C[C@@H]32)CO[C@]2(CCOC2)C1
| false
|
CC(C)C1(CC2CCC3CC32)CCC2(CCCC2)C1
|
C1CC2(CO1)CC(OC1CCC3CC31)CO2
| 268.309
| 64.8068
| 1.2043
| 4
| 1
|
O=C(Cc1ccc2c[nH]nc2c1)N1CCC[C@@](O)(C2CC2)C1
| 618,295,816
|
AYTWRJQQJCOPER-KRWDZBQOSA-N
| 299.374
| 1.869
| 0
| 10
|
CDAE
| null |
O=C(Cc1ccc2c[nH]nc2c1)N1CCC[C@@](O)(C2CC2)C1
| true
|
CC(CC1CCC2CCCC2C1)C1CCCC(C)(C2CC2)C1
|
O=C(Cc1ccc2c[nH]nc2c1)N1CCCC(C2CC2)C1
| 299.374
| 83.2855
| 1.8689
| 3
| 2
|
O=C(c1nnc(C2CCCC2)s1)[C@@]1(O)[C@@H]2CNC[C@H]1C2
| 2,286,224,974
|
ITPCYPTYISOFNT-MSRIBSCDSA-N
| 293.392
| 1.349
| 0
| 10
|
CDAE
| null |
O=C(c1nnc(C2CCCC2)s1)[C@@]1(O)[C@@H]2CNC[C@H]1C2
| true
|
CC(C1CCC(C2CCCC2)C1)C1(C)C2CCCC1C2
|
O=C(c1nnc(C2CCCC2)s1)C1C2CNCC1C2
| 293.392
| 74.865
| 1.3488
| 6
| 2
|
O=C(O)c1c[nH]nc1[S@](=O)CC12CCC(CC1)OC2
| 1,877,696,043
|
FBRCEIBZKSJIPW-DHPKHHBUSA-N
| 284.337
| 1.175
| 0
| 10
|
CDAE
| null |
O=C(O)c1c[nH]nc1[S@](=O)CC12CCC(CC1)OC2
| true
|
CC(C)C1CCCC1C(C)CC12CCC(CC1)CC2
|
O=S(CC12CCC(CC1)OC2)c1cc[nH]n1
| 284.337
| 67.4634
| 1.1747
| 4
| 2
|
C[C@H]1CCc2nn(C3CCN(C)CC3)c(C(N)=O)c21
| 2,080,507,849
|
BWPWZBUMLUEDJT-VIFPVBQESA-N
| 262.357
| 1.298
| 0
| 10
|
CDAE
| null |
C[C@H]1CCc2nn(C3CCN(C)CC3)c(C(N)=O)c21
| true
|
CC1CCC(C2CC3CCC(C)C3C2C(C)C)CC1
|
c1c2c(nn1C1CCNCC1)CCC2
| 262.357
| 73.2489
| 1.2984
| 4
| 1
|
CCc1c(C(=O)O)c(O)nc(=O)n1C1[C@@H]2CCC[C@@H]12
| 2,110,180,930
|
NLAJHFILVFCJPW-RNFRBKRXSA-N
| 264.281
| 1.181
| 0
| 10
|
CDAE
| null |
CCc1c(C(=O)O)c(O)nc(=O)n1C1[C@@H]2CCC[C@@H]12
| true
|
CCC1C(C(C)C)C(C)CC(C)C1C1C2CCCC21
|
O=c1ncccn1C1C2CCCC21
| 264.281
| 66.3671
| 1.1805
| 5
| 2
|
C[C@@]1(CCO)CCN1c1ncc(C(=O)O)cc1Cl
| 2,084,701,615
|
GFQFQCIFTAIYQX-LBPRGKRZSA-N
| 270.716
| 1.784
| 0
| 10
|
CDAE
| null |
C[C@@]1(CCO)CCN1c1ncc(C(=O)O)cc1Cl
| true
|
CCCC1(C)CCC1C1CCC(C(C)C)CC1C
|
c1ccc(N2CCC2)nc1
| 270.716
| 68.2771
| 1.7844
| 4
| 2
|
C[C@@H]1CC2CC(C(=O)N[C@H]3C[C@H]4C[C@H]3C[C@H]4N)(C2)O1
| 2,342,234,553
|
AQUPJEIMYNCOIW-ZJCFIEDZSA-N
| 264.369
| 1.186
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC2CC(C(=O)N[C@H]3C[C@H]4C[C@H]3C[C@H]4N)(C2)O1
| true
|
CC1CC2CC(C(C)CC3CC4CC3CC4C)(C1)C2
|
O=C(NC1CC2CCC1C2)C12CC(CCO1)C2
| 264.369
| 71.3561
| 1.186
| 3
| 2
|
FC(F)(F)C1(c2nc([C@@H]3CCCN3)no2)CCNCC1
| 1,774,209,495
|
AVUFJZLXHBZHCJ-QMMMGPOBSA-N
| 290.289
| 1.678
| 0
| 10
|
CDAE
| null |
FC(F)(F)C1(c2nc([C@@H]3CCCN3)no2)CCNCC1
| true
|
CC(C)(C)C1(C2CCC(C3CCCC3)C2)CCCCC1
|
C1CNC(c2noc(C3CCNCC3)n2)C1
| 290.289
| 64.1124
| 1.6776
| 5
| 2
|
CN(CC12COCC(C1)C2)[C@@H](CC(=O)O)C(F)(F)F
| 2,228,083,399
|
VZPYNRGRZNSXKA-YUCVTWSNSA-N
| 281.274
| 1.75
| 0
| 10
|
CDAE
| null |
CN(CC12COCC(C1)C2)[C@@H](CC(=O)O)C(F)(F)F
| true
|
CC(C)CC(C(C)CC12CCCC(C1)C2)C(C)(C)C
|
C1OCC2CC1C2
| 281.274
| 60.7018
| 1.7504
| 3
| 1
|
O=C(O)CCO[C@@]1(c2nncs2)CCN[C@@H](C2CC2)C1
| 2,291,061,292
|
NBBZVQGBONDYKH-MFKMUULPSA-N
| 297.38
| 1.387
| 0
| 10
|
CDAE
| null |
O=C(O)CCO[C@@]1(c2nncs2)CCN[C@@H](C2CC2)C1
| true
|
CC(C)CCCC1(C2CCCC2)CCCC(C2CC2)C1
|
c1nnc(C2CCNC(C3CC3)C2)s1
| 297.38
| 73.5405
| 1.3867
| 6
| 2
|
CCCN=c1[nH]sc(=N[C@@H]2CN[C@@H]3CCCC[C@H]23)[nH]1
| 2,122,805,495
|
QTGGKOTYKUQWGL-HBNTYKKESA-N
| 281.429
| 1.146
| 0
| 10
|
CDAE
| null |
CCCN=c1[nH]sc(=N[C@@H]2CN[C@@H]3CCCC[C@H]23)[nH]1
| true
|
CCCCC1CCC(CC2CCC3CCCCC32)C1
|
N=c1[nH]sc(=NC2CNC3CCCCC23)[nH]1
| 281.429
| 76.8411
| 1.1463
| 4
| 3
|
CC1(CN2C[C@@H]3[C@@H](C2)C3(C)C)CC(CO)(NC2CC2)C1
| 2,289,799,805
|
CPAOIPNGOWBCHW-QBBMROGASA-N
| 278.44
| 1.857
| 0
| 10
|
CDAE
| null |
CC1(CN2C[C@@H]3[C@@H](C2)C3(C)C)CC(CO)(NC2CC2)C1
| true
|
CCC1(CC2CC2)CC(C)(CC2CC3C(C2)C3(C)C)C1
|
C1CC1NC1CC(CN2CC3CC3C2)C1
| 278.44
| 80.5165
| 1.8574
| 3
| 2
|
COc1ccnc([C@@H](O)[C@@H]2NCCC23CCCC3)n1
| 2,122,672,532
|
FQVRJGYBJJVIOC-RYUDHWBXSA-N
| 263.341
| 1.441
| 0
| 10
|
CDAE
| null |
COc1ccnc([C@@H](O)[C@@H]2NCCC23CCCC3)n1
| true
|
CCC1CCCC(C(C)C2CCCC23CCCC3)C1
|
c1cnc(CC2NCCC23CCCC3)nc1
| 263.341
| 70.8525
| 1.4409
| 5
| 2
|
O[C@@H]1CCC12CCN([C@@H]1CCN[C@@H]3CC[C@@H]31)CC2
| 2,067,244,302
|
FRZBLORWHCNAFG-REWJHTLYSA-N
| 250.386
| 1.364
| 0
| 10
|
CDAE
| null |
O[C@@H]1CCC12CCN([C@@H]1CCN[C@@H]3CC[C@H]13)CC2
| false
|
CC1CCC12CCC(C1CCCC3CCC31)CC2
|
C1CC2(C1)CCN(C1CCNC3CCC31)CC2
| 250.386
| 71.4005
| 1.3638
| 3
| 2
|
CN(C(=O)OC(C)(C)C)C1CC(Oc2nccnc2N)C1
| 1,886,351,976
|
BDFHTPKBHJXRDR-UHFFFAOYSA-N
| 294.355
| 1.836
| 0
| 10
|
CDAE
| null |
CN(C(=O)OC(C)(C)C)C1CC(Oc2nccnc2N)C1
| true
|
CC1CCCCC1CC1CC(C(C)C(C)CC(C)(C)C)C1
|
c1cnc(OC2CCC2)cn1
| 294.355
| 77.8794
| 1.8355
| 6
| 1
|
O=C(O)C[C@H]1CN(Cc2ccc(O)c(Cl)c2)CCO1
| 91,298,761
|
ZEIYLPGBPWBDJF-JTQLQIEISA-N
| 285.727
| 1.721
| 0
| 10
|
CDAE
| null |
O=C(O)C[C@H]1CN(Cc2ccc(O)c(Cl)c2)CCO1
| true
|
CC(C)CC1CCCC(CC2CCC(C)C(C)C2)C1
|
c1ccc(CN2CCOCC2)cc1
| 285.727
| 70.3866
| 1.7211
| 4
| 2
|
CC[C@@H]1C[C@]1(N)CN1CCC[C@](COC)(OC)C1
| 2,085,393,166
|
GCQHDVBHMJKOEF-RDBSUJKOSA-N
| 256.39
| 1.241
| 0
| 10
|
CDAE
| null |
CC[C@@H]1C[C@]1(N)CN1CCC[C@](COC)(OC)C1
| true
|
CCCC1(CC)CCCC(CC2(C)CC2CC)C1
|
C1CCN(CC2CC2)CC1
| 256.39
| 72.6064
| 1.2412
| 4
| 1
|
Cc1nn(C)c(CNC(=O)C[C@@]23CC[C@@H]2CNC3)c1Cl
| 2,240,970,763
|
UJOGVUZSAGLAFW-QMTHXVAHSA-N
| 296.802
| 1.388
| 0
| 10
|
CDAE
| null |
Cc1nn(C)c(CNC(=O)C[C@@]23CC[C@@H]2CNC3)c1Cl
| true
|
CC(CCC1C(C)CC(C)C1C)CC12CCCC1CC2
|
O=C(CC12CCC1CNC2)NCc1ccn[nH]1
| 296.802
| 77.4454
| 1.38782
| 4
| 2
|
CCN[C@](C[C@@H](C)CC)(CN1CCC(F)(F)C1)C(N)=O
| 2,208,014,126
|
RPAOPDMSJMZEKA-WCQYABFASA-N
| 291.386
| 1.597
| 0
| 10
|
CDAE
| null |
CCN[C@](C[C@@H](C)CC)(CN1CCC(F)(F)C1)C(N)=O
| true
|
CCCC(CC(C)CC)(CC1CCC(C)(C)C1)C(C)C
|
C1CCNC1
| 291.386
| 75.6781
| 1.5972
| 3
| 2
|
CCOC(=O)[C@](N)(CC)CN(C)C[C@H]1[C@@H](C)C1(F)F
| 2,142,746,949
|
AIHSLISHLXJURS-SCVCMEIPSA-N
| 278.343
| 1.49
| 0
| 10
|
CDAE
| null |
CCOC(=O)[C@](N)(CC)CN(C)C[C@H]1[C@@H](C)C1(F)F
| true
|
CCCC(C)C(C)(CC)CC(C)CC1C(C)C1(C)C
|
C1CC1
| 278.343
| 68.9404
| 1.49
| 4
| 1
|
Cn1cc(S(=O)(=O)N[C@@H]2CC[C@H]3CCC[C@H]32)cc1CO
| 707,736,590
|
SEFGQIZDBOCVOJ-LERXQTSPSA-N
| 298.408
| 1.374
| 0
| 10
|
CDAE
| null |
Cn1cc(S(=O)(=O)N[C@@H]2CC[C@H]3CCC[C@H]32)cc1CO
| true
|
CCC1CC(C(C)(C)CC2CCC3CCCC32)CC1C
|
O=S(=O)(NC1CCC2CCCC21)c1cc[nH]c1
| 298.408
| 75.5103
| 1.3744
| 4
| 2
|
COC[C@@H]1C[C@H](CN)N(c2cnn(C(C)C)c2)C1
| 2,260,864,491
|
BUOMOFKBENZBBW-VXGBXAGGSA-N
| 252.362
| 1.264
| 0
| 10
|
CDAE
| null |
COC[C@@H]1C[C@H](CN)N(c2cnn(C(C)C)c2)C1
| true
|
CCCC1CC(CC)C(C2CCC(C(C)C)C2)C1
|
c1n[nH]cc1N1CCCC1
| 252.362
| 72.7834
| 1.264
| 5
| 1
|
Cc1ccc(C(=O)N[C@@]23CO[C@@H](C2)[C@H](N)C3)cc1Cl
| 2,266,440,905
|
AZGXDWMCFJIURX-MBNYWOFBSA-N
| 280.755
| 1.637
| 0
| 10
|
CDAE
| null |
Cc1ccc(C(=O)N[C@@]23CO[C@@H](C2)[C@H](N)C3)cc1Cl
| true
|
CC1CCC(C(C)CC23CCC(C2)C(C)C3)CC1C
|
O=C(NC12CCC(C1)OC2)c1ccccc1
| 280.755
| 73.3356
| 1.63692
| 3
| 2
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.