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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COCc1ocnc1[C@H](N)c1cnc(C(F)(F)F)nc1
| 2,295,443,621
|
CORGRIOELDWWBO-MRVPVSSYSA-N
| 288.229
| 1.678
| 0
| 10
|
CDAE
| null |
COCc1ocnc1[C@H](N)c1cnc(C(F)(F)F)nc1
| true
|
CCCC1CCCC1C(C)C1CCC(C(C)(C)C)CC1
|
c1ncc(Cc2cocn2)cn1
| 288.229
| 60.2804
| 1.6779
| 6
| 1
|
C[C@H]1CN(CCSc2ncncc2N)C[C@H](C)O1
| 2,040,156,875
|
YBPFZPVCZOBMSV-UWVGGRQHSA-N
| 268.386
| 1.26
| 0
| 10
|
CDAE
| null |
C[C@H]1CN(CCSc2ncncc2N)C[C@H](C)O1
| true
|
CC1CC(C)CC(CCCC2CCCCC2C)C1
|
c1cc(SCCN2CCOCC2)ncn1
| 268.386
| 73.6174
| 1.2601
| 6
| 1
|
CCCC[C@H](O)Cn1nnc(C(=O)O)c1C(C)(C)C
| 2,097,785,241
|
FRFHMBMUUPGDGZ-VIFPVBQESA-N
| 269.345
| 1.825
| 0
| 10
|
CDAE
| null |
CCCC[C@H](O)Cn1nnc(C(=O)O)c1C(C)(C)C
| true
|
CCCCC(C)CC1CCC(C(C)C)C1C(C)(C)C
|
c1c[nH]nn1
| 269.345
| 71.2131
| 1.8249
| 5
| 2
|
CC(C)c1nc(CS(=O)(=O)CC[C@@H](O)C(C)C)no1
| 906,021,791
|
SOSIFAPRJFJAKG-SNVBAGLBSA-N
| 290.385
| 1.515
| 0
| 10
|
CDAE
| null |
CC(C)c1nc(CS(=O)(=O)CC[C@@H](O)C(C)C)no1
| true
|
CC(C)C(C)CCC(C)(C)CC1CCC(C(C)C)C1
|
c1ncon1
| 290.385
| 71.3396
| 1.5148
| 6
| 1
|
CN(Cc1cccnc1NN)[C@@H]1C[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1
| 2,356,964,822
|
SYOZDZVYQJOUAU-POQQGIQPSA-N
| 274.368
| 1.365
| 0
| 10
|
CDAE
| null |
CN(Cc1cccnc1NN)[C@@H]1C[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1
| true
|
CCC1CCCCC1CC(C)C1CC2C3CCC(C3)C12
|
c1cncc(CNC2CC3C4CCC(O4)C23)c1
| 274.368
| 76.7941
| 1.3649
| 5
| 2
|
NCCCO[C@@H](c1cnsn1)c1cncn1C(F)F
| 2,276,705,706
|
SSSRMQGBPYUZRC-VIFPVBQESA-N
| 289.311
| 1.585
| 0
| 10
|
CDAE
| null |
NCCCO[C@@H](c1cnsn1)c1cncn1C(F)F
| true
|
CCCCCC(C1CCCC1)C1CCCC1C(C)C
|
c1ncc(Cc2cnsn2)[nH]1
| 289.311
| 64.8554
| 1.5845
| 7
| 1
|
Cn1cnc([C@H](O)c2cccnc2C(F)(F)F)n1
| 714,777,384
|
COUZFJCFZSIFQR-SSDOTTSWSA-N
| 258.203
| 1.311
| 0
| 10
|
CDAE
| null |
Cn1cnc([C@H](O)c2cccnc2C(F)(F)F)n1
| true
|
CC1CCC(C(C)C2CCCCC2C(C)(C)C)C1
|
c1cncc(Cc2nc[nH]n2)c1
| 258.203
| 54.3038
| 1.3106
| 5
| 1
|
C[C@H]1CC(=O)N([C@@](C)(CCC(F)(F)F)C(=O)O)C1=O
| 2,346,216,569
|
GXBQDSMFKFFDBL-WKEGUHRASA-N
| 281.23
| 1.567
| 0
| 10
|
CDAE
| null |
C[C@H]1CC(=O)N([C@@](C)(CCC(F)(F)F)C(=O)O)C1=O
| true
|
CC1CC(C)C(C(C)(CCC(C)(C)C)C(C)C)C1C
|
O=C1CCC(=O)N1
| 281.23
| 56.9638
| 1.5672
| 3
| 1
|
O=C(c1ccc(F)cc1Cl)N1C[C@H]2COC[C@@H](C1)O2
| 336,140,498
|
OFMFNNNFFBYNPP-AOOOYVTPSA-N
| 285.702
| 1.719
| 0
| 10
|
CDAE
| null |
O=C(c1ccc(F)cc1Cl)N1C[C@H]2COC[C@@H](C1)O2
| true
|
CC1CCC(C(C)C2CC3CCCC(C3)C2)C(C)C1
|
O=C(c1ccccc1)N1CC2COCC(C1)O2
| 285.702
| 66.7935
| 1.7189
| 3
| 0
|
OC[C@]12CCCO[C@@H]1CN(c1scc3c1OCCO3)C2
| 2,239,167,420
|
WFEFZQUEPWGRNQ-BXUZGUMPSA-N
| 297.376
| 1.497
| 0
| 10
|
CDAE
| null |
OC[C@]12CCCO[C@@H]1CN(c1scc3c1OCCO3)C2
| true
|
CCC12CCCCC1CC(C1CCC3CCCCC31)C2
|
c1sc(N2CC3CCCOC3C2)c2c1OCCO2
| 297.376
| 76.0148
| 1.497
| 6
| 1
|
CCCNc1nc[nH]c(=NC[C@]2(C)CCN(C)C2)c1F
| 2,202,269,504
|
BIJYWDUPPFABDS-AWEZNQCLSA-N
| 281.379
| 1.613
| 0
| 10
|
CDAE
| null |
CCCNc1nc[nH]c(=NC[C@]2(C)CCN(C)C2)c1F
| true
|
CCCCC1CCCC(CCC2(C)CCC(C)C2)C1C
|
c1cc(=NCC2CCNC2)[nH]cn1
| 281.379
| 77.9774
| 1.6132
| 4
| 2
|
CCc1cc([C@H](O)C[C@@H]2CCCC[C@H]2N)n(C)n1
| 2,072,261,431
|
YLVWPLBTXBWOIA-ZKYQVNSYSA-N
| 251.374
| 1.924
| 0
| 10
|
CDAE
| null |
CCc1cc([C@H](O)C[C@@H]2CCCC[C@H]2N)n(C)n1
| true
|
CCC1CC(C)C(C(C)CC2CCCCC2C)C1
|
c1cc(CCC2CCCCC2)[nH]n1
| 251.374
| 72.0962
| 1.9235
| 4
| 2
|
CN=[S@@](C)(=O)CCNC(=O)c1ccc(OC)cc1C
| 912,792,477
|
GQCAEJVAWCVNAC-IBGZPJMESA-N
| 284.381
| 1.461
| 0
| 10
|
CDAE
| null |
CN=[S@@](C)(=O)CCNC(=O)c1ccc(OC)cc1C
| true
|
CCC1CCC(C(C)CCCC(C)(C)CC)C(C)C1
|
c1ccccc1
| 284.381
| 77.3496
| 1.46102
| 4
| 1
|
CO[C@H](C)c1noc(CN2CCN3CCC[C@@H]3C2)n1
| 175,206,858
|
BIKURDBAUKFURF-GHMZBOCLSA-N
| 266.345
| 1.057
| 0
| 10
|
CDAE
| null |
CO[C@H](C)c1noc(CN2CCN3CCC[C@@H]3C2)n1
| true
|
CCC(C)C1CCC(CC2CCC3CCCC3C2)C1
|
c1noc(CN2CCN3CCCC3C2)n1
| 266.345
| 69.594
| 1.057
| 6
| 0
|
C[C@@H](C[C@@H](C)C(F)F)N(C)CC(=O)N1CCN(C)CC1
| 2,195,967,976
|
QFCFWTLTPZGUIZ-NEPJUHHUSA-N
| 291.386
| 1.372
| 0
| 10
|
CDAE
| null |
C[C@H](C[C@H](C)N(C)CC(=O)N1CCN(C)CC1)C(F)F
| false
|
CC1CCC(C(C)CC(C)C(C)CC(C)C(C)C)CC1
|
C1CNCCN1
| 291.386
| 75.954
| 1.372
| 3
| 0
|
Cc1cnc([C@](C)(NC[C@H]2C[C@@H]2C)C(=O)O)c(C)n1
| 2,348,318,324
|
KYSCUQQJIFYGIF-UPLXVJCVSA-N
| 263.341
| 1.639
| 0
| 10
|
CDAE
| null |
Cc1cnc([C@](C)(NC[C@H]2C[C@@H]2C)C(=O)O)c(C)n1
| true
|
CC1CCC(C(C)(CCC2CC2C)C(C)C)C(C)C1
|
c1cnc(CNCC2CC2)cn1
| 263.341
| 71.7675
| 1.63884
| 4
| 2
|
CC(F)(F)[C@@H]1CCCN1C[C@H](NC1CC1)C(=O)O
| 2,042,063,409
|
XJKJOWHACZJXPZ-UWVGGRQHSA-N
| 262.3
| 1.311
| 0
| 10
|
CDAE
| null |
CC(F)(F)[C@@H]1CCCN1C[C@H](NC1CC1)C(=O)O
| true
|
CC(C)C(CC1CC1)CC1CCCC1C(C)(C)C
|
C1CCN(CCNC2CC2)C1
| 262.3
| 62.7975
| 1.3112
| 3
| 2
|
O=C(c1cccc2c1OCCN2)N1C[C@H](F)[C@@H](F)C1
| 714,608,482
|
XIWASHYIWLKUQC-UWVGGRQHSA-N
| 268.263
| 1.623
| 0
| 10
|
CDAE
| null |
O=C(c1cccc2c1OCCN2)N1C[C@H](F)[C@@H](F)C1
| true
|
CC1CC(C(C)C2CCCC3CCCCC32)CC1C
|
O=C(c1cccc2c1OCCN2)N1CCCC1
| 268.263
| 66.1222
| 1.6229
| 3
| 1
|
Cc1ccc(O[C@@H](C)C(=O)N(CCN)C(C)C)cc1
| 1,913,142,818
|
CAAZSFPMPKLUIZ-ZDUSSCGKSA-N
| 264.369
| 1.958
| 0
| 10
|
CDAE
| null |
Cc1ccc(O[C@@H](C)C(=O)N(CCN)C(C)C)cc1
| true
|
CCCC(C(C)C)C(C)C(C)CC1CCC(C)CC1
|
c1ccccc1
| 264.369
| 77.1724
| 1.95802
| 3
| 1
|
COc1nccc(C)c1CNCCN1CCSCC1
| 2,126,947,320
|
WCWPLQQAMKNGHK-UHFFFAOYSA-N
| 281.425
| 1.537
| 0
| 10
|
CDAE
| null |
COc1nccc(C)c1CNCCN1CCSCC1
| true
|
CCC1CCCC(C)C1CCCCC1CCCCC1
|
c1cncc(CNCCN2CCSCC2)c1
| 281.425
| 80.9977
| 1.53702
| 5
| 1
|
c1ncn(CCN2CCC[C@]3(CCCOC3)C2)n1
| 336,701,230
|
HLOSVXMLNZWDNC-ZDUSSCGKSA-N
| 250.346
| 1.171
| 0
| 10
|
CDAE
| null |
c1ncn(CCN2CCC[C@]3(CCCOC3)C2)n1
| true
|
C1CCC2(CC1)CCCC(CCC1CCCC1)C2
|
c1ncn(CCN2CCCC3(CCCOC3)C2)n1
| 250.346
| 68.182
| 1.1707
| 5
| 0
|
CC(C)[C@@](O)(C1CC1)[C@H](N)C[C@@H]1C[C@@]12CCOC2
| 2,077,700,630
|
WDGVQSPXSBKQAB-KBUPBQIOSA-N
| 253.386
| 1.928
| 0
| 10
|
CDAE
| null |
CC(C)[C@@](O)(C1CC1)[C@H](N)C[C@@H]1C[C@@]12CCOC2
| true
|
CC(C)C(C)(C(C)CC1CC12CCCC2)C1CC1
|
C(CC1CC1)CC1CC12CCOC2
| 253.386
| 71.0802
| 1.9275
| 3
| 2
|
CC1(C)[C@@H]2NCCC[C@H]2[C@@]1(O)C(=O)CC(F)(F)C(F)F
| 2,147,306,306
|
QEYAGIVQTRGYJJ-HUQFOHBGSA-N
| 297.292
| 1.985
| 0
| 10
|
CDAE
| null |
CC1(C)[C@@H]2NCCC[C@H]2[C@@]1(O)C(=O)CC(F)(F)C(F)F
| true
|
CC(C)C(C)(C)CC(C)C1(C)C2CCCCC2C1(C)C
|
C1CNC2CCC2C1
| 297.292
| 63.8205
| 1.9851
| 3
| 2
|
CC[C@@H]1CCCN1C(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O
| 2,311,836,084
|
GZJDFEZVOXDLER-ZRUFSTJUSA-N
| 252.314
| 1.386
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CCCN1C(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O
| true
|
CCC1CCCC1C(C)C1CC2CC1C2C(C)C
|
O=C(N1CCCC1)N1CC2CC1C2
| 252.314
| 65.1418
| 1.3857
| 2
| 1
|
CCN[C@H](c1cnc(C)n1C)[C@]1(O)COC[C@@H]1C(C)C
| 2,147,827,653
|
GUUFXJQQRXVADI-YUELXQCFSA-N
| 281.4
| 1.413
| 0
| 10
|
CDAE
| null |
CCN[C@H](c1cnc(C)n1C)[C@]1(O)COC[C@@H]1C(C)C
| true
|
CCCC(C1CCC(C)C1C)C1(C)CCCC1C(C)C
|
c1ncc(CC2CCOC2)[nH]1
| 281.4
| 78.4595
| 1.41262
| 5
| 2
|
CCOCC(=O)NCC1[C@H]2CN(C(=O)CCC3CC3)C[C@H]12
| 1,404,756,581
|
ZNFJMKNKYNSHOI-ZIAGYGMSSA-N
| 294.395
| 1.034
| 0
| 10
|
CDAE
| null |
CCOCC(=O)NCC1[C@H]2CN(C(=O)CCC3CC3)C[C@H]12
| true
|
CCCCC(C)CCC1C2CC(C(C)CCC3CC3)CC12
|
O=C(CCC1CC1)N1CC2CC2C1
| 294.395
| 78.5107
| 1.0337
| 3
| 1
|
CC1(C)CN[C@@H](C(=O)N2CCCc3cnccc32)C1
| 2,114,803,104
|
LKPAAZFRNYATMG-GFCCVEGCSA-N
| 259.353
| 1.749
| 0
| 10
|
CDAE
| null |
CC1(C)CN[C@@H](C(=O)N2CCCc3cnccc32)C1
| true
|
CC(C1CCC(C)(C)C1)C1CCCC2CCCCC21
|
O=C(C1CCCN1)N1CCCc2cnccc21
| 259.353
| 75.0997
| 1.7489
| 3
| 1
|
CC(C)[C@@H]1COC[C@@]1(CN)N(C)C(=O)OC(C)(C)C
| 699,464,750
|
BBSVMHZDHGLJNF-SMDDNHRTSA-N
| 272.389
| 1.853
| 0
| 10
|
CDAE
| null |
CC(C)[C@@H]1COC[C@@]1(CN)N(C)C(=O)OC(C)(C)C
| true
|
CCC1(C(C)C(C)CC(C)(C)C)CCCC1C(C)C
|
C1CCOC1
| 272.389
| 74.9294
| 1.8532
| 4
| 1
|
Cc1cc(C(N)=O)cc(NCc2cccc(C(=O)O)c2)n1
| 160,840,740
|
IYZUJBHLPRWWPV-UHFFFAOYSA-N
| 285.303
| 1.799
| 0
| 10
|
CDAE
| null |
Cc1cc(C(N)=O)cc(NCc2cccc(C(=O)O)c2)n1
| true
|
CC1CC(CCC2CCCC(C(C)C)C2)CC(C(C)C)C1
|
c1ccc(CNc2ccccn2)cc1
| 285.303
| 78.2199
| 1.79922
| 4
| 3
|
CCN[C@H](CN(C)C[C@H](C)OC)[C@]1(C)CC1(F)F
| 2,083,224,049
|
LPWCUMDQGHPZOC-TUAOUCFPSA-N
| 264.36
| 1.977
| 0
| 10
|
CDAE
| null |
CCN[C@H](CN(C)C[C@H](C)OC)[C@]1(C)CC1(F)F
| true
|
CCCC(CC(C)CC(C)CC)C1(C)CC1(C)C
|
C1CC1
| 264.36
| 69.1037
| 1.9765
| 3
| 1
|
COC(=O)[C@H](CCF)NC(=O)C(F)(F)c1nccs1
| 846,424,964
|
IJCWNBZMSBVODZ-LURJTMIESA-N
| 296.27
| 1.252
| 0
| 10
|
CDAE
| null |
COC(=O)[C@H](CCF)NC(=O)C(F)(F)c1nccs1
| true
|
CCCC(CC(C)C(C)(C)C1CCCC1)C(C)CC
|
c1cscn1
| 296.27
| 60.5467
| 1.2523
| 5
| 1
|
COCCOCCCN(C)[C@@]1(CN)CCCC[C@H]1C
| 2,129,750,810
|
WCHAHQYDJXFJPM-HUUCEWRRSA-N
| 272.433
| 1.879
| 0
| 10
|
CDAE
| null |
COCCOCCCN(C)[C@@]1(CN)CCCC[C@H]1C
| true
|
CCCCCCCCC(C)C1(CC)CCCCC1C
|
C1CCCCC1
| 272.433
| 79.3594
| 1.8789
| 4
| 1
|
CCN(CC)c1nc(N)nc(NC2CC(SC)C2)n1
| 707,192,360
|
YXSVAOHFGRBRHF-UHFFFAOYSA-N
| 282.417
| 1.606
| 0
| 10
|
CDAE
| null |
CCN(CC)c1nc(N)nc(NC2CC(SC)C2)n1
| true
|
CCC1CC(CC2CC(C)CC(C(CC)CC)C2)C1
|
c1ncnc(NC2CCC2)n1
| 282.417
| 81.7481
| 1.6059
| 7
| 2
|
CC1(C)CN(c2cc(Br)ncn2)[C@H]1CO
| 1,929,745,672
|
PFYKFLYNIZVFIA-ZETCQYMHSA-N
| 272.146
| 1.446
| 0
| 10
|
CDAE
| null |
CC1(C)CN(c2cc(Br)ncn2)[C@H]1CO
| true
|
CCC1C(C2CCCC(C)C2)CC1(C)C
|
c1cc(N2CCC2)ncn1
| 272.146
| 61.7328
| 1.4462
| 4
| 1
|
CC(C)CNC[C@@H]1CCC[C@@H]1NC(=O)Cn1ccnc1
| 1,445,116,362
|
QGHXPVDPFNXCDO-KBPBESRZSA-N
| 278.4
| 1.414
| 0
| 10
|
CDAE
| null |
CC(C)CNC[C@@H]1CCC[C@@H]1NC(=O)Cn1ccnc1
| true
|
CC(C)CCCC1CCCC1CC(C)CC1CCCC1
|
O=C(Cn1ccnc1)NC1CCCC1
| 278.4
| 79.2064
| 1.4136
| 4
| 2
|
CC[C@H](N)[C@@H]1CCCCN1C(=O)c1cc(C)nc(C)n1
| 2,177,380,144
|
UOUVQRHPNUDXMN-JSGCOSHPSA-N
| 276.384
| 1.825
| 0
| 10
|
CDAE
| null |
CC[C@H](N)[C@@H]1CCCCN1C(=O)c1cc(C)nc(C)n1
| true
|
CCC(C)C1CCCCC1C(C)C1CC(C)CC(C)C1
|
O=C(c1ccncn1)N1CCCCC1
| 276.384
| 78.4479
| 1.82544
| 4
| 1
|
COCCNC(=O)[C@@H](C)N(C)C[C@H](C)OC(C)(C)C
| 1,883,578,581
|
FHZWGPKMDCMPSQ-NWDGAFQWSA-N
| 274.405
| 1.273
| 0
| 10
|
CDAE
| null |
COCCNC(=O)[C@@H](C)N(C)C[C@H](C)OC(C)(C)C
| true
|
CCCCCC(C)C(C)C(C)CC(C)CC(C)(C)C
| 274.405
| 77.2777
| 1.2729
| 4
| 1
|
|
CN(C1CC2(CSC2)C1)[C@@H]1CCNCC1(F)F
| 2,307,787,641
|
ADUWQTOSIMBRSO-SNVBAGLBSA-N
| 262.369
| 1.811
| 0
| 10
|
CDAE
| null |
CN(C1CC2(CSC2)C1)[C@@H]1CCNCC1(F)F
| true
|
CC(C1CC2(CCC2)C1)C1CCCCC1(C)C
|
C1CC(NC2CC3(CSC3)C2)CCN1
| 262.369
| 66.7647
| 1.811
| 3
| 1
|
C1CCn2c(nnc2CNC[C@@H]2CCC3(CCC3)O2)C1
| 711,489,031
|
UPPUCHXPTZAZSH-LBPRGKRZSA-N
| 276.384
| 1.806
| 0
| 10
|
CDAE
| null |
C1CCn2c(nnc2CNC[C@@H]2CCC3(CCC3)O2)C1
| true
|
C1CCC2C(C1)CCC2CCCC1CCC2(CCC2)C1
|
C1CCn2c(nnc2CNCC2CCC3(CCC3)O2)C1
| 276.384
| 75.3557
| 1.8057
| 5
| 1
|
COC(C)(C)[C@H](O)CN(C)C[C@@H]1CCC2(CC2)CO1
| 2,140,296,350
|
XFYRANLGIOCXJT-QWHCGFSZSA-N
| 271.401
| 1.663
| 0
| 10
|
CDAE
| null |
COC(C)(C)[C@H](O)CN(C)C[C@@H]1CCC2(CC2)CO1
| true
|
CCC(C)(C)C(C)CC(C)CC1CCC2(CC1)CC2
|
C1COCC2(C1)CC2
| 271.401
| 75.2328
| 1.6633
| 4
| 1
|
CC(C)(C)N1CCC[C@@]2(C[C@H](N)CCS2(=O)=O)C1
| 2,040,835,032
|
ZHJRBXBBQLWEHF-DGCLKSJQSA-N
| 274.43
| 1.155
| 0
| 10
|
CDAE
| null |
CC(C)(C)N1CCC[C@@]2(C[C@H](N)CCS2(=O)=O)C1
| true
|
CC1CCC(C)(C)C2(CCCC(C(C)(C)C)C2)C1
|
O=S1(=O)CCCCC12CCCNC2
| 274.43
| 74.2872
| 1.1554
| 4
| 1
|
CCn1nccc1[C@H](NN)[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C
| 253,016,375
|
VOHQBFRAXNRZCA-SXTJYALSSA-N
| 252.362
| 1.467
| 0
| 10
|
CDAE
| null |
CCn1nccc1[C@H](NN)[C@H]1[C@@H](C)[C@H](C)O[C@H]1C
| false
|
CCC1CCCC1C(CC)C1C(C)CC(C)C1C
|
c1cc(CC2CCOC2)[nH]n1
| 252.362
| 70.6281
| 1.4669
| 5
| 2
|
C[Si]1(C)CCN(C[C@@H]2CCCS2(=O)=O)CC1
| 1,986,560,934
|
UAQIWAPXDIYXSW-NSHDSACASA-N
| 261.463
| 1.588
| 0
| 10
|
CDAE
| null |
C[Si]1(C)CCN(C[C@@H]2CCCS2(=O)=O)CC1
| true
|
CC1(C)CCC(CC2CCCC2(C)C)CC1
|
O=S1(=O)CCCC1CN1CC[SiH2]CC1
| 261.463
| 70.3448
| 1.5876
| 3
| 0
|
COc1cc(Cl)sc1N[C@H]1CO[C@@H]2CNC[C@@H]21
| 2,298,806,894
|
AUWZYCVMNXMDMU-BKPPORCPSA-N
| 274.773
| 1.809
| 0
| 10
|
CDAE
| null |
COc1cc(Cl)sc1N[C@H]1CO[C@@H]2CNC[C@H]12
| false
|
CCC1CC(C)CC1CC1CCC2CCCC21
|
c1csc(NC2COC3CNCC23)c1
| 274.773
| 69.3914
| 1.8088
| 5
| 2
|
C[C@H](CCCN)N1CCC[C@H](N2CCOC2=O)C1
| 2,051,715,720
|
BEKXRPKIFHJRLM-NEPJUHHUSA-N
| 255.362
| 1.03
| 0
| 10
|
CDAE
| null |
C[C@H](CCCN)N1CCC[C@H](N2CCOC2=O)C1
| true
|
CCCCC(C)C1CCCC(C2CCCC2C)C1
|
O=C1OCCN1C1CCCNC1
| 255.362
| 70.3994
| 1.0304
| 4
| 1
|
CC(C)NC[C@@H](O)CN(C)C[C@H]1[C@@H]2CCC(F)(F)[C@@H]21
| 2,330,176,644
|
IRXGWZQJFPMRDR-VOAKCMCISA-N
| 276.371
| 1.568
| 0
| 10
|
CDAE
| null |
CC(C)NC[C@@H](O)CN(C)C[C@H]1[C@@H]2CCC(F)(F)[C@@H]21
| true
|
CC(C)CCC(C)CC(C)CC1C2CCC(C)(C)C21
|
C1CC2CC2C1
| 276.371
| 71.2935
| 1.5684
| 3
| 2
|
CN[C@H](C)[C@@H](C)NC(=O)COc1ccc(Cl)cc1
| 721,623,741
|
NQIGMYFTWHGXFO-NXEZZACHSA-N
| 270.76
| 1.831
| 0
| 10
|
CDAE
| null |
CN[C@H](C)[C@@H](C)NC(=O)COc1ccc(Cl)cc1
| true
|
CCC(C)C(C)CC(C)CCC1CCC(C)CC1
|
c1ccccc1
| 270.76
| 73.0734
| 1.8314
| 3
| 2
|
CN1C[C@@H]2CCC[C@@H](N(C)CC3CCNCC3)[C@H]2C1
| 2,096,531,619
|
BJEATEWRIOVMQD-HRCADAONSA-N
| 265.445
| 1.648
| 0
| 10
|
CDAE
| null |
CN1C[C@@H]2CCC[C@@H](N(C)CC3CCNCC3)[C@H]2C1
| true
|
CC1CC2CCCC(C(C)CC3CCCCC3)C2C1
|
C1CC2CNCC2C(NCC2CCNCC2)C1
| 265.445
| 80.3397
| 1.6481
| 3
| 1
|
OCc1cc(F)cc(N2CC3(C2)OCCC[C@H]3O)c1
| 2,103,415,220
|
XYSOSXBTPVWKDE-CYBMUJFWSA-N
| 267.3
| 1.048
| 0
| 10
|
CDAE
| null |
OCc1cc(F)cc(N2CC3(C2)OCCC[C@H]3O)c1
| true
|
CCC1CC(C)CC(C2CC3(CCCCC3C)C2)C1
|
c1ccc(N2CC3(CCCCO3)C2)cc1
| 267.3
| 68.4596
| 1.0481
| 4
| 2
|
CC(C)(C)C1(O)CCN([C@@H]2[C@@H]3CNC[C@H]2C3)CC1
| 2,258,314,465
|
YXJGSTDVAWGHFO-ITGUQSILSA-N
| 252.402
| 1.467
| 0
| 10
|
CDAE
| null |
CC(C)(C)C1(O)CCN([C@@H]2[C@@H]3CNC[C@H]2C3)CC1
| true
|
CC(C)(C)C1(C)CCC(C2C3CCCC2C3)CC1
|
C1CCN(C2C3CNCC2C3)CC1
| 252.402
| 73.4665
| 1.4673
| 3
| 2
|
COCc1cccc(COC)c1[C@H](O)[C@H](O)C1CC1
| 2,138,337,039
|
KQUCPAQFYGIWBE-CABCVRRESA-N
| 266.337
| 1.784
| 0
| 10
|
CDAE
| null |
COCc1cccc(COC)c1[C@H](O)[C@H](O)C1CC1
| true
|
CCCC1CCCC(CCC)C1C(C)C(C)C1CC1
|
c1ccc(CCC2CC2)cc1
| 266.337
| 71.5586
| 1.7837
| 4
| 2
|
O=C(O)c1cc(N2CC[C@@](CO)(c3ccccc3)C2)ccn1
| 650,770,914
|
HQTWMYARHFQIJJ-QGZVFWFLSA-N
| 298.342
| 1.92
| 0
| 10
|
CDAE
| null |
O=C(O)c1cc(N2CC[C@@](CO)(c3ccccc3)C2)ccn1
| true
|
CCC1(C2CCCCC2)CCC(C2CCCC(C(C)C)C2)C1
|
c1ccc(C2CCN(c3ccncc3)C2)cc1
| 298.342
| 83.2321
| 1.9202
| 4
| 2
|
CCC[C@](C)(N)C(=O)Nc1snc(C)c1C(=O)O
| 93,014,596
|
AUBAXFBICBZILR-NSHDSACASA-N
| 271.342
| 1.606
| 0
| 10
|
CDAE
| null |
CCC[C@](C)(N)C(=O)Nc1snc(C)c1C(=O)O
| true
|
CCCC(C)(C)C(C)CC1CCC(C)C1C(C)C
|
c1cnsc1
| 271.342
| 69.9404
| 1.60572
| 5
| 3
|
COc1ccc(SCC(=O)N[C@H]2CC[C@@H]2CN)cc1
| 2,128,620,098
|
QSJRLHDIZCWHOS-MFKMUULPSA-N
| 280.393
| 1.641
| 0
| 10
|
CDAE
| null |
COc1ccc(SCC(=O)N[C@H]2CC[C@@H]2CN)cc1
| true
|
CCC1CCC(CCC(C)CC2CCC2CC)CC1
|
O=C(CSc1ccccc1)NC1CCC1
| 280.393
| 77.4271
| 1.6408
| 4
| 2
|
C[C@@H]1CCN(c2cncc(F)c2CO)C[C@@H]1CO
| 2,027,423,686
|
ZGMHJZUZFKMRAO-NXEZZACHSA-N
| 254.305
| 1.168
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCN(c2cncc(F)c2CO)C[C@@H]1CO
| true
|
CCC1CC(C2CCCC(C)C2CC)CCC1C
|
c1cncc(N2CCCCC2)c1
| 254.305
| 66.6876
| 1.1677
| 4
| 2
|
Cc1ocnc1CCN[C@H]1CCCN(C(C)C)C1
| 2,065,674,775
|
DEEHHMSTAMAQOM-ZDUSSCGKSA-N
| 251.374
| 1.988
| 0
| 10
|
CDAE
| null |
Cc1ocnc1CCN[C@H]1CCCN(C(C)C)C1
| true
|
CC(C)C1CCCC(CCCC2CCCC2C)C1
|
c1nc(CCNC2CCCNC2)co1
| 251.374
| 72.6777
| 1.98792
| 4
| 1
|
O=C(O)CC1(C(=O)N[C@@H]2CO[C@H](C(F)(F)F)C2)CC1
| 2,129,089,273
|
FPJFYNLMGJLISO-BQBZGAKWSA-N
| 281.23
| 1.077
| 0
| 10
|
CDAE
| null |
O=C(O)CC1(C(=O)N[C@@H]2CO[C@H](C(F)(F)F)C2)CC1
| true
|
CC(C)CC1(C(C)CC2CCC(C(C)(C)C)C2)CC1
|
O=C(NC1CCOC1)C1CC1
| 281.23
| 56.2625
| 1.0773
| 3
| 2
|
C[C@H](N)[C@@H](C)C(=O)N1CCCC[C@@H]1c1ncon1
| 2,051,107,962
|
LCNYONZJIZTCRO-KXUCPTDWSA-N
| 252.318
| 1.107
| 0
| 10
|
CDAE
| null |
C[C@H](N)[C@@H](C)C(=O)N1CCCC[C@@H]1c1ncon1
| true
|
CC(C)C(C)C(C)C1CCCCC1C1CCCC1
|
c1nc(C2CCCCN2)no1
| 252.318
| 65.4164
| 1.1065
| 5
| 1
|
COCc1cc(N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@H]4O)ccn1
| 2,226,231,907
|
GOSRWWUGVWFVPO-REALQLAVSA-N
| 260.337
| 1.434
| 0
| 10
|
CDAE
| null |
COCc1cc(N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@H]4O)ccn1
| true
|
CCCC1CCCC(C2CC3CC4CC3C2C4C)C1
|
c1cc(N2CC3CC4CC3C2C4)ccn1
| 260.337
| 71.7948
| 1.4335
| 4
| 1
|
CN(C[C@H]1CCC[C@H]1O)C(=O)N(C)C1(CC(=O)O)CC1
| 1,926,899,812
|
MCJNZPYHDKQYNE-GHMZBOCLSA-N
| 284.356
| 1.138
| 0
| 10
|
CDAE
| null |
CN(C[C@H]1CCC[C@H]1O)C(=O)N(C)C1(CC(=O)O)CC1
| true
|
CC(C)CC1(C(C)C(C)C(C)CC2CCCC2C)CC1
|
O=C(NCC1CCCC1)NC1CC1
| 284.356
| 73.3546
| 1.1383
| 3
| 2
|
O=C(O)[C@@]12CCO[C@H]1CN(CC1CCCCC1)C2
| 2,264,318,112
|
DXQUIBKSYXQNIP-GXTWGEPZSA-N
| 253.342
| 1.742
| 0
| 10
|
CDAE
| null |
O=C(O)[C@@]12CCO[C@H]1CN(CC1CCCCC1)C2
| true
|
CC(C)C12CCCC1CC(CC1CCCCC1)C2
|
C1CCC(CN2CC3CCOC3C2)CC1
| 253.342
| 67.4408
| 1.7422
| 3
| 1
|
COCCCN1CC[C@@H]2[C@@H]1CCCN2C(=O)[C@@H]1CCOC1
| 1,484,451,859
|
AXRPUZMMLCTZAD-QLFBSQMISA-N
| 296.411
| 1.125
| 0
| 10
|
CDAE
| null |
COCCCN1CC[C@@H]2[C@@H]1CCCN2C(=O)[C@@H]1CCOC1
| true
|
CCCCCC1CCC2C1CCCC2C(C)C1CCCC1
|
O=C(C1CCOC1)N1CCCC2NCCC21
| 296.411
| 80.132
| 1.1247
| 4
| 0
|
C[C@H]1C[C@@H](CNCCCN2CCN(C)C2=O)CCS1
| 2,103,469,902
|
KISKABSSALCJFQ-STQMWFEESA-N
| 285.457
| 1.865
| 0
| 10
|
CDAE
| null |
C[C@H]1C[C@@H](CNCCCN2CCN(C)C2=O)CCS1
| true
|
CC1CCCC(CCCCCC2CCC(C)C2C)C1
|
O=C1NCCN1CCCNCC1CCSCC1
| 285.457
| 81.7297
| 1.8652
| 3
| 1
|
Cn1nc(O)cc1C(=O)NC[C@@H]1CC12CC(F)(F)C2
| 2,132,876,164
|
QDSOXTFJNBVUJC-ZETCQYMHSA-N
| 271.267
| 1.291
| 0
| 10
|
CDAE
| null |
Cn1nc(O)cc1C(=O)NC[C@@H]1CC12CC(F)(F)C2
| true
|
CC1CC(C)C(C(C)CCC2CC23CC(C)(C)C3)C1
|
O=C(NCC1CC12CCC2)c1ccn[nH]1
| 271.267
| 61.927
| 1.2909
| 4
| 2
|
CCCC1CCC(Cn2cc([C@H](N)CO)nn2)CC1
| 1,878,343,375
|
KCTLGMAVWRLJDW-WXRRBKDZSA-N
| 266.389
| 1.877
| 0
| 10
|
CDAE
| null |
CCCC1CCC(Cn2cc([C@H](N)CO)nn2)CC1
| true
|
CCCC1CCC(CC2CCC(C(C)CC)C2)CC1
|
c1cn(CC2CCCCC2)nn1
| 266.389
| 74.3922
| 1.8767
| 5
| 2
|
COC(=O)[C@@]1(CNC(=O)C(C2CC2)C2CC2)CCOC1
| 1,440,228,060
|
OPZHBYNEZRYSRE-OAHLLOKOSA-N
| 281.352
| 1.119
| 0
| 10
|
CDAE
| null |
COC(=O)[C@@]1(CNC(=O)C(C2CC2)C2CC2)CCOC1
| true
|
CCC(C)C1(CCC(C)C(C2CC2)C2CC2)CCCC1
|
O=C(NCC1CCOC1)C(C1CC1)C1CC1
| 281.352
| 71.8327
| 1.1185
| 4
| 1
|
C1CSC[C@H](C2CC2)N(CC2=NO[C@@H]3CNC[C@H]23)C1
| 2,132,212,190
|
QMHRNGXKULFYBK-MRVWCRGKSA-N
| 281.425
| 1.178
| 0
| 10
|
CDAE
| null |
C1CSC[C@H](C2CC2)N(CC2=NO[C@@H]3CNC[C@H]23)C1
| true
|
C1CCC(CC2CCC3CCCC32)C(C2CC2)CC1
|
C1CSCC(C2CC2)N(CC2=NOC3CNCC23)C1
| 281.425
| 78.6947
| 1.1781
| 5
| 1
|
C[C@H](O)[C@@H]1CN(c2c(F)c(F)nc(F)c2F)CCO1
| 840,385,822
|
LNQTYUKJFBIESZ-WDSKDSINSA-N
| 280.221
| 1.224
| 0
| 10
|
CDAE
| null |
C[C@H](O)[C@@H]1CN(c2c(F)c(F)nc(F)c2F)CCO1
| true
|
CC(C)C1CCCC(C2C(C)C(C)CC(C)C2C)C1
|
c1cc(N2CCOCC2)ccn1
| 280.221
| 57.7028
| 1.224
| 4
| 1
|
COC[C@H]1CCCCN1c1nccc(CNC(C)C)n1
| 723,345,813
|
XCCYMALKZGSTGQ-CQSZACIVSA-N
| 278.4
| 1.98
| 0
| 10
|
CDAE
| null |
COC[C@H]1CCCCN1c1nccc(CNC(C)C)n1
| true
|
CCCC1CCCCC1C1CCCC(CCC(C)C)C1
|
c1cnc(N2CCCCC2)nc1
| 278.4
| 80.8687
| 1.9799
| 5
| 1
|
CCSC1CN(C(=O)N[C@H]2C[C@H](C(=O)O)C2(C)C)C1
| 1,876,756,230
|
QZHZYFKCOUVKOH-ZJUUUORDSA-N
| 286.397
| 1.633
| 0
| 10
|
CDAE
| null |
CCSC1CN(C(=O)N[C@H]2C[C@H](C(=O)O)C2(C)C)C1
| true
|
CCCC1CC(C(C)CC2CC(C(C)C)C2(C)C)C1
|
O=C(NC1CCC1)N1CCC1
| 286.397
| 75.3365
| 1.6326
| 3
| 2
|
CC(C)c1nc(O)cc(O[C@H]2C[C@@H]3C[C@H]2C[C@@H]3N)n1
| 2,330,928,430
|
QMRNZFUMYBJLFB-NAKRPEOUSA-N
| 263.341
| 1.81
| 0
| 10
|
CDAE
| null |
CC(C)c1nc(O)cc(O[C@H]2C[C@@H]3C[C@H]2C[C@@H]3N)n1
| true
|
CC1CC(CC2CC3CC2CC3C)CC(C(C)C)C1
|
c1cc(OC2CC3CCC2C3)ncn1
| 263.341
| 71.0082
| 1.8102
| 5
| 2
|
COC1(OC)CC(CNC[C@]2(N)CCC[C@H]3C[C@@H]32)C1
| 2,100,578,471
|
YVZIXXDBBHGBKK-MELADBBJSA-N
| 268.401
| 1.493
| 0
| 10
|
CDAE
| null |
COC1(OC)CC(CNC[C@]2(N)CCC[C@H]3C[C@@H]32)C1
| true
|
CCC1(CC)CC(CCCC2(C)CCCC3CC32)C1
|
C1CC(CNCC2CCCC3CC23)C1
| 268.401
| 74.7091
| 1.4926
| 4
| 2
|
C[C@@H](CC(=O)NCC1=CCN(C)CC1)n1cccc1
| 540,541,598
|
BRLMTKPBPXWKBQ-ZDUSSCGKSA-N
| 261.369
| 1.817
| 0
| 10
|
CDAE
| null |
C[C@@H](CC(=O)NCC1=CCN(C)CC1)n1cccc1
| true
|
CC1CCC(CCC(C)CC(C)C2CCCC2)CC1
|
O=C(CCn1cccc1)NCC1=CCNCC1
| 261.369
| 76.9667
| 1.8173
| 3
| 1
|
Nc1ccc2cc[nH]c(=NCCCC3(O)CC3)c2c1
| 2,270,195,555
|
KAQCSILWWYKQIB-UHFFFAOYSA-N
| 257.337
| 1.956
| 0
| 10
|
CDAE
| null |
Nc1ccc2cc[nH]c(=NCCCC3(O)CC3)c2c1
| true
|
CC1CCC2CCCC(CCCCC3(C)CC3)C2C1
|
c1ccc2c(=NCCCC3CC3)[nH]ccc2c1
| 257.337
| 76.5589
| 1.9559
| 3
| 3
|
C[C@@H]1C[C@@H]2CN(C(=O)c3ccc(N)c(O)c3)CCN2C1
| 2,181,288,669
|
JYMRPKXBFULIOC-ZYHUDNBSSA-N
| 275.352
| 1.141
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@@H]2CN(C(=O)c3ccc(N)c(O)c3)CCN2C1
| true
|
CC1CC2CCC(C(C)C3CCC(C)C(C)C3)CC2C1
|
O=C(c1ccccc1)N1CCN2CCCC2C1
| 275.352
| 77.5647
| 1.1406
| 4
| 2
|
CSCCNCC(=O)N(C)C[C@H]1C[C@H]1C(C)(F)F
| 2,045,952,052
|
VGBDRJWVSJSXKC-NXEZZACHSA-N
| 280.384
| 1.689
| 0
| 10
|
CDAE
| null |
CSCCNCC(=O)N(C)C[C@H]1C[C@H]1C(C)(F)F
| true
|
CCCCCCC(C)C(C)CC1CC1C(C)(C)C
|
C1CC1
| 280.384
| 71.1067
| 1.6887
| 3
| 1
|
C[C@@H](Cc1ccccn1)NS(=O)(=O)c1ncccc1F
| 694,037,844
|
VPRACWLABCKNBO-JTQLQIEISA-N
| 295.339
| 1.525
| 0
| 10
|
CDAE
| null |
C[C@@H](Cc1ccccn1)NS(=O)(=O)c1ncccc1F
| true
|
CC(CC1CCCCC1)CC(C)(C)C1CCCCC1C
|
O=S(=O)(NCCc1ccccn1)c1ccccn1
| 295.339
| 71.9195
| 1.5252
| 4
| 1
|
O=C(O)C[C@H]1CC[C@@H]1NC(=O)N1C[C@H]2C[C@H]1[C@@H]1C[C@H]21
| 2,331,458,228
|
IHWPUUKKXOEODA-JKCCIXDMSA-N
| 264.325
| 1.29
| 0
| 10
|
CDAE
| null |
O=C(O)C[C@H]1CC[C@@H]1NC(=O)N1C[C@H]2C[C@H]1[C@@H]1C[C@H]21
| true
|
CC(C)CC1CCC1CC(C)C1CC2CC1C1CC21
|
O=C(NC1CCC1)N1CC2CC1C1CC21
| 264.325
| 67.4945
| 1.2895
| 2
| 2
|
O=C(O)[C@H]1C[C@@H]2[C@H]1CCN2C[C@@H]1C[C@H]2CC[C@@H]1O2
| 2,313,124,998
|
QVYUFBNKWAVIGI-JOGIVDDZSA-N
| 251.326
| 1.349
| 0
| 10
|
CDAE
| null |
O=C(O)[C@H]1C[C@@H]2[C@H]1CCN2C[C@@H]1C[C@H]2CC[C@@H]1O2
| true
|
CC(C)C1CC2C(CC3CC4CCC3C4)CCC12
|
C1CC2OC1CC2CN1CCC2CCC21
| 251.326
| 65.2128
| 1.3489
| 3
| 1
|
Cc1coc(N2CC[C@@H](C(F)(F)F)[C@@H](CN)C2)n1
| 2,032,828,513
|
HKKKXLWFJJVKIY-DTWKUNHWSA-N
| 263.263
| 1.947
| 0
| 10
|
CDAE
| null |
Cc1coc(N2CC[C@@H](C(F)(F)F)[C@@H](CN)C2)n1
| true
|
CCC1CC(C2CCC(C)C2)CCC1C(C)(C)C
|
c1coc(N2CCCCC2)n1
| 263.263
| 60.1594
| 1.94652
| 4
| 1
|
CC1(C)CC[C@@H](C(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H](CO)C3)O1
| 889,378,741
|
NTIJBVJLPLVIBW-SJHCENCUSA-N
| 267.369
| 1.467
| 0
| 10
|
CDAE
| null |
CC1(C)CC[C@@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H](CO)[C@@H]2C3)O1
| false
|
CCC1CC2CC(CC(C)C3CCC(C)(C)C3)C1C2
|
O=C(NC1CC2CCC1C2)C1CCCO1
| 267.369
| 71.5235
| 1.4672
| 3
| 2
|
CCN(C)C[C@@H](O)CN1C[C@@H](C)Cc2ccccc21
| 382,463,845
|
ZAFUWNJSVDFNRD-DZGCQCFKSA-N
| 262.397
| 1.998
| 0
| 10
|
CDAE
| null |
CCN(C)C[C@@H](O)CN1C[C@@H](C)Cc2ccccc21
| true
|
CCC(C)CC(C)CC1CC(C)CC2CCCCC21
|
c1ccc2c(c1)CCCN2
| 262.397
| 80.7008
| 1.9978
| 3
| 1
|
CC(C)(C)c1ccc(N2C[C@H]3[C@H](O)CS[C@H]3C2)nn1
| 585,384,638
|
UPAKSAPSMDBAIX-AXFHLTTASA-N
| 279.409
| 1.687
| 0
| 10
|
CDAE
| null |
CC(C)(C)c1ccc(N2C[C@H]3[C@H](O)CS[C@H]3C2)nn1
| true
|
CC1CCC2CC(C3CCC(C(C)(C)C)CC3)CC12
|
c1cnnc(N2CC3CCSC3C2)c1
| 279.409
| 78.6878
| 1.6866
| 5
| 1
|
CC[C@@H]1CCOC[C@@H]1Oc1ccnc(C(N)=S)n1
| 2,035,086,475
|
JMBPRLMFFXQPKC-BDAKNGLRSA-N
| 267.354
| 1.305
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CCOC[C@@H]1Oc1ccnc(C(N)=S)n1
| true
|
CCC1CCCCC1CC1CCCC(C(C)C)C1
|
c1cc(OC2CCCOC2)ncn1
| 267.354
| 71.5524
| 1.3047
| 5
| 1
|
C[C@]12C[C@H](C1)[C@@H](C(=O)NCC1CC3(CCN3)C1)CO2
| 2,337,684,509
|
ZMZWWLIHTJNUMK-GEZLUDTHSA-N
| 264.369
| 1.06
| 0
| 10
|
CDAE
| null |
C[C@]12C[C@H](C1)[C@@H](C(=O)NCC1CC3(CCN3)C1)CO2
| true
|
CC(CCC1CC2(CCC2)C1)C1CCC2(C)CC1C2
|
O=C(NCC1CC2(CCN2)C1)C1COC2CC1C2
| 264.369
| 71.6554
| 1.0598
| 3
| 2
|
CCC[C@H]1C[C@@H]1COc1nc(=N)[nH]c(Cl)c1N
| 2,022,602,417
|
UJULTKQGXIPVFP-NKWVEPMBSA-N
| 256.737
| 1.94
| 0
| 10
|
CDAE
| null |
CCC[C@H]1C[C@@H]1COc1nc(=N)[nH]c(Cl)c1N
| true
|
CCCC1CC1CCC1CC(C)CC(C)C1C
|
N=c1nc(OCC2CC2)cc[nH]1
| 256.737
| 65.8648
| 1.93977
| 4
| 3
|
CCNC/C=C\CNC(=O)[C@@H](Cc1ccccc1)OC
| 1,699,344,664
|
GWOIJRUSFXUCDW-ZPIQOJFGSA-N
| 276.38
| 1.526
| 0
| 10
|
CDAE
| null |
CCNC/C=C\CNC(=O)[C@@H](Cc1ccccc1)OC
| true
|
CCCCCCCCC(C)C(CC)CC1CCCCC1
|
c1ccccc1
| 276.38
| 81.6364
| 1.526
| 3
| 2
|
OCc1cc(N2CCC=C[C@@H]2CO)c(Cl)cn1
| 2,299,687,714
|
IYOFVEARCVMFSA-SNVBAGLBSA-N
| 254.717
| 1.355
| 0
| 10
|
CDAE
| null |
OCc1cc(N2CCC=C[C@@H]2CO)c(Cl)cn1
| true
|
CCC1CCC(C)C(C2CCCCC2CC)C1
|
C1=CCN(c2ccncc2)CC1
| 254.717
| 67.1466
| 1.3545
| 4
| 2
|
Cc1nc(CNC(=O)c2ccc(CN)nc2)cs1
| 1,923,089,825
|
XSWCKSXLEZUICY-UHFFFAOYSA-N
| 262.338
| 1.235
| 0
| 10
|
CDAE
| null |
Cc1nc(CNC(=O)c2ccc(CN)nc2)cs1
| true
|
CCC1CCC(C(C)CCC2CCC(C)C2)CC1
|
O=C(NCc1cscn1)c1cccnc1
| 262.338
| 70.1496
| 1.23522
| 5
| 2
|
FC(F)(F)[C@@H]1CNC[C@@H](N2C[C@@H]3CCO[C@@H]3C2)C1
| 2,309,499,053
|
WRYPGFPDBDFJKR-XWLWVQCSSA-N
| 264.291
| 1.248
| 0
| 10
|
CDAE
| null |
FC(F)(F)[C@@H]1CNC[C@@H](N2C[C@@H]3CCO[C@@H]3C2)C1
| true
|
CC(C)(C)C1CCCC(C2CC3CCCC3C2)C1
|
C1CNCC(N2CC3CCOC3C2)C1
| 264.291
| 60.2397
| 1.2475
| 3
| 1
|
Cc1ncc2[nH]c(=N)n([C@@]34CC[C@@](C)(C3)OC4)c2n1
| 2,271,066,856
|
VLRFAONPJFVZRY-STQMWFEESA-N
| 259.313
| 1.215
| 0
| 10
|
CDAE
| null |
Cc1ncc2[nH]c(=N)n([C@@]34CC[C@@](C)(C3)OC4)c2n1
| true
|
CC1CCC2CC(C)C(C34CCC(C)(CC3)C4)C2C1
|
N=c1[nH]c2cncnc2n1C12CCC(C1)OC2
| 259.313
| 68.6524
| 1.21539
| 5
| 2
|
CN(Cc1ccn2cnnc2c1)C[C@]12CNC[C@@]1(C)C2
| 2,188,171,968
|
ILJFOMRUOJUTNU-CABCVRRESA-N
| 271.368
| 1.161
| 0
| 10
|
CDAE
| null |
CN(Cc1ccn2cnnc2c1)C[C@]12CNC[C@@]1(C)C2
| true
|
CC(CC1CCC2CCCC2C1)CC12CCCC1(C)C2
|
c1cn2cnnc2cc1CNCC12CNCC1C2
| 271.368
| 77.3477
| 1.1607
| 5
| 1
|
CC[C@](C)(CN)C(=O)N1CC[C@@H](O)CC12CCC2
| 2,050,626,301
|
POTXFXSVPVXJSB-DGCLKSJQSA-N
| 254.374
| 1.267
| 0
| 10
|
CDAE
| null |
CC[C@](C)(CN)C(=O)N1CC[C@@H](O)CC12CCC2
| true
|
CCC(C)(CC)C(C)C1CCC(C)CC12CCC2
|
C1CCC2(CCC2)NC1
| 254.374
| 70.9882
| 1.2674
| 3
| 2
|
Cc1cc(NC(=O)c2cc(CN)[nH]n2)ccc1C(=O)O
| 1,971,306,734
|
DXTDRGXGRZOHGD-UHFFFAOYSA-N
| 274.28
| 1.127
| 0
| 10
|
CDAE
| null |
Cc1cc(NC(=O)c2cc(CN)[nH]n2)ccc1C(=O)O
| true
|
CCC1CCC(C(C)CC2CCC(C(C)C)C(C)C2)C1
|
O=C(Nc1ccccc1)c1cc[nH]n1
| 274.28
| 72.5706
| 1.12732
| 4
| 4
|
CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CC[C@H]2NCCCCO)C1
| 1,930,030,021
|
DJXIFCLGMPAFAK-BFHYXJOUSA-N
| 298.427
| 1.994
| 0
| 10
|
CDAE
| null |
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](NCCCCO)[C@@H]2C1
| false
|
CCCCCCC1CCC2CC(C(C)CC(C)(C)C)CC12
|
C1CC2CNCC2C1
| 298.427
| 82.1315
| 1.994
| 4
| 2
|
COCCC(=O)N[C@H]1CCN(CCCCCF)C1
| 1,266,299,597
|
UMRQMJAZICMLAV-LBPRGKRZSA-N
| 260.353
| 1.353
| 0
| 10
|
CDAE
| null |
COCCC(=O)N[C@H]1CCN(CCCCCF)C1
| true
|
CCCCCCC1CCC(CC(C)CCCC)C1
|
C1CCNC1
| 260.353
| 69.3067
| 1.3532
| 3
| 1
|
CC(C)[C@@H]1CC[C@@](N[C@@H]2CCN(C)C2=O)(C(=O)O)C1
| 2,351,239,276
|
VLWIMIUCBLLHDN-GYSYKLTISA-N
| 268.357
| 1.086
| 0
| 10
|
CDAE
| null |
CC(C)[C@@H]1CC[C@@](N[C@@H]2CCN(C)C2=O)(C(=O)O)C1
| true
|
CC(C)C1CCC(CC2CCC(C)C2C)(C(C)C)C1
|
O=C1NCCC1NC1CCCC1
| 268.357
| 71.7235
| 1.0862
| 3
| 2
|
O=C(C[C@@H]1CC[C@@H]2C[C@H]12)[C@@]1(O)CO[C@@]2(CCCOC2)C1
| 2,191,184,047
|
CSXPRSJEPJDLMO-FDICVXPISA-N
| 280.364
| 1.692
| 0
| 10
|
CDAE
| null |
O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)[C@@]1(O)CO[C@@]2(CCCOC2)C1
| false
|
CC(CC1CCC2CC21)C1(C)CCC2(CCCCC2)C1
|
O=C(CC1CCC2CC12)C1COC2(CCCOC2)C1
| 280.364
| 72.2478
| 1.6923
| 4
| 1
|
COCC12CC(COC3(C(F)(F)F)CNC3)(CO1)C2
| 2,141,143,969
|
BIRJFVUXVYNTQG-UHFFFAOYSA-N
| 281.274
| 1.103
| 0
| 10
|
CDAE
| null |
COCC12CC(COC3(C(F)(F)F)CNC3)(CO1)C2
| true
|
CCCC12CCC(CCC3(C(C)(C)C)CCC3)(C1)C2
|
C1NCC1OCC12COC(C1)C2
| 281.274
| 59.8337
| 1.1029
| 4
| 1
|
O=C(C[C@@H]1C=CCCC1)N1CCC[C@H]1CNCCCO
| 1,277,873,474
|
HJFZOCOPYADGSR-CABCVRRESA-N
| 280.412
| 1.696
| 0
| 10
|
CDAE
| null |
O=C(C[C@@H]1C=CCCC1)N1CCC[C@H]1CNCCCO
| true
|
CCCCCCC1CCCC1C(C)CC1CCCCC1
|
O=C(CC1C=CCCC1)N1CCCC1
| 280.412
| 80.4055
| 1.6958
| 3
| 2
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.