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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCSCCN1CN[C@H](c2ccccc2)C1=O
| 384,091,360
|
YXTHSWCUCNHOBZ-GFCCVEGCSA-N
| 250.367
| 1.87
| 0
| 10
|
CDAE
| null |
CCSCCN1CN[C@H](c2ccccc2)C1=O
| true
|
CCCCCC1CCC(C2CCCCC2)C1C
|
O=C1NCNC1c1ccccc1
| 250.367
| 71.8977
| 1.8701
| 3
| 1
|
O=C(O)[C@@H]1CC=CCN1C(=O)N1CCC[C@@H](F)C1
| 2,051,177,471
|
BHXQMDTYEDYZCV-ZJUUUORDSA-N
| 256.277
| 1.255
| 0
| 10
|
CDAE
| null |
O=C(O)[C@@H]1CC=CCN1C(=O)N1CCC[C@@H](F)C1
| true
|
CC1CCCC(C(C)C2CCCCC2C(C)C)C1
|
O=C(N1CC=CCC1)N1CCCCC1
| 256.277
| 62.9858
| 1.2554
| 2
| 1
|
N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1C[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1
| 2,236,982,783
|
ZVMYZCPMJPYBOQ-XZDWHSDYSA-N
| 272.392
| 1.64
| 0
| 10
|
CDAE
| null |
N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C=C[C@@H]2C1
| false
|
CC1C2CCC(C2)C1C(C)C1CC2C3CCC(C3)C2C1
|
O=C(C1CC2CCC1C2)N1CC2C3C=CC(C3)C2C1
| 272.392
| 76.5934
| 1.6403
| 2
| 1
|
C[C@H]1CCCN1C(=O)N1C[C@H]2CC[C@@](C(=O)O)(C2)C1
| 2,114,478,945
|
YGFBEZYJTITIGW-COPLHBTASA-N
| 266.341
| 1.777
| 0
| 10
|
CDAE
| null |
C[C@H]1CCCN1C(=O)N1C[C@H]2CC[C@@](C(=O)O)(C2)C1
| true
|
CC1CCCC1C(C)C1CC2CCC(C(C)C)(C2)C1
|
O=C(N1CCCC1)N1CC2CCC(C2)C1
| 266.341
| 69.7808
| 1.7774
| 2
| 1
|
C[C@@H]1C[C@]1(C)[C@@H](CN)N(C)CC12CCN(CC1)C2
| 714,650,975
|
CBJRWMOEDPLMMK-MCIONIFRSA-N
| 251.418
| 1.387
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@]1(C)[C@@H](CN)N(C)CC12CCN(CC1)C2
| true
|
CCC(C(C)CC12CCC(CC1)C2)C1(C)CC1C
|
C1CC1CNCC12CCN(CC1)C2
| 251.418
| 75.4674
| 1.3874
| 3
| 1
|
N[C@@H](CC(=O)N[C@H]1C[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1)C1CC1
| 2,117,879,594
|
VAJGZRORSBAGKZ-BSCCGWMCSA-N
| 264.369
| 1.186
| 0
| 10
|
CDAE
| null |
N[C@@H](CC(=O)N[C@@H]1C[C@@H]2[C@H](C1)[C@H]1CC[C@H]2O1)C1CC1
| false
|
CC(CC1CC2C3CCC(C3)C2C1)CC(C)C1CC1
|
O=C(CCC1CC1)NC1CC2C3CCC(O3)C2C1
| 264.369
| 71.3561
| 1.186
| 3
| 2
|
O=C(N[C@H](CO)CC1CCCC1)[C@@H]1[C@@H]2CCCN[C@H]21
| 1,926,760,324
|
NSLKHSCPSGEHTA-IGQOVBAYSA-N
| 266.385
| 1.042
| 0
| 10
|
CDAE
| null |
O=C(N[C@H](CO)CC1CCCC1)[C@@H]1[C@@H]2CCCN[C@H]21
| true
|
CCC(CC1CCCC1)CC(C)C1C2CCCCC21
|
O=C(NCCC1CCCC1)C1C2CCCNC21
| 266.385
| 73.5962
| 1.0418
| 3
| 3
|
CC[C@H]1CN(C(=O)Nc2cnn(CC)c2)[C@@H](CC)CN1
| 2,193,336,152
|
YKYIQOKUPPMPDL-AAEUAGOBSA-N
| 279.388
| 1.897
| 0
| 10
|
CDAE
| null |
CC[C@H]1CN(C(=O)Nc2cnn(CC)c2)[C@@H](CC)CN1
| true
|
CCC1CCC(CC(C)C2CC(CC)CCC2CC)C1
|
O=C(Nc1cn[nH]c1)N1CCNCC1
| 279.388
| 79.7864
| 1.8973
| 4
| 2
|
CC[C@@](C)(OC)C(=O)N[C@@H](CC(=O)O)CC(C)C
| 1,966,707,215
|
PWGBLKIZDIUAHY-ZWNOBZJWSA-N
| 259.346
| 1.807
| 0
| 10
|
CDAE
| null |
CC[C@@](C)(OC)C(=O)N[C@@H](CC(=O)O)CC(C)C
| true
|
CCC(C)(CC)C(C)CC(CC(C)C)CC(C)C
| 259.346
| 69.3435
| 1.8071
| 3
| 2
|
|
CNc1nc(N(C)CC2CC(O)C2)cc(C(F)(F)F)n1
| 162,120,357
|
XELMEBOXLOEQQJ-UHFFFAOYSA-N
| 290.289
| 1.744
| 0
| 10
|
CDAE
| null |
CNc1nc(N(C)CC2CC(O)C2)cc(C(F)(F)F)n1
| true
|
CCC1CC(C(C)CC2CC(C)C2)CC(C(C)(C)C)C1
|
c1cc(NCC2CCC2)ncn1
| 290.289
| 68.5815
| 1.7442
| 5
| 2
|
N[C@@H]1CCO[C@H](CCN2CCO[C@@H](C3CCCC3)C2)C1
| 2,187,925,175
|
BESCFPSARQUTHW-BZUAXINKSA-N
| 282.428
| 1.774
| 0
| 10
|
CDAE
| null |
N[C@@H]1CCO[C@H](CCN2CCO[C@@H](C3CCCC3)C2)C1
| true
|
CC1CCCC(CCC2CCCC(C3CCCC3)C2)C1
|
C1CCC(CCN2CCOC(C3CCCC3)C2)OC1
| 282.428
| 79.7044
| 1.7738
| 4
| 1
|
CS[C@@H]1CCN(C(=O)[C@@]2(C)COCCN2)C2(CC2)C1
| 2,335,481,027
|
OGHVEBOBXOJXGE-DGCLKSJQSA-N
| 284.425
| 1.252
| 0
| 10
|
CDAE
| null |
CS[C@@H]1CCN(C(=O)[C@@]2(C)COCCN2)C2(CC2)C1
| true
|
CCC1CCC(C(C)C2(C)CCCCC2)C2(CC2)C1
|
O=C(C1COCCN1)N1CCCCC12CC2
| 284.425
| 77.4417
| 1.2515
| 4
| 1
|
CCOC(=O)c1cc(NC[C@@H]2CNC[C@@H]2C)ccc1N
| 2,191,742,415
|
DDFNXYSZFIMQGC-QWRGUYRKSA-N
| 277.368
| 1.713
| 0
| 10
|
CDAE
| null |
CCOC(=O)c1cc(NC[C@@H]2CNC[C@@H]2C)ccc1N
| true
|
CCCC(C)C1CC(CCC2CCCC2C)CCC1C
|
c1ccc(NCC2CCNC2)cc1
| 277.368
| 80.8243
| 1.7129
| 5
| 3
|
COC[C@@H](OC(=O)c1cc(O)ccc1N)C(C)C
| 404,160,235
|
YMJZWCMYZPBJIV-GFCCVEGCSA-N
| 253.298
| 1.802
| 0
| 10
|
CDAE
| null |
COC[C@@H](OC(=O)c1cc(O)ccc1N)C(C)C
| true
|
CCCC(CC(C)C1CC(C)CCC1C)C(C)C
|
c1ccccc1
| 253.298
| 68.4367
| 1.8022
| 5
| 2
|
CCN=c1[nH]nc(C(=O)N2C[C@@]3(C)CC[C@@]2(C)C3)s1
| 2,271,984,836
|
XLKADTVJZUCXBZ-STQMWFEESA-N
| 280.397
| 1.797
| 0
| 10
|
CDAE
| null |
CCN=c1[nH]nc(C(=O)N2C[C@@]3(C)CC[C@@]2(C)C3)s1
| true
|
CCCC1CCC(C(C)C2CC3(C)CCC2(C)C3)C1
|
N=c1[nH]nc(C(=O)N2CC3CCC2C3)s1
| 280.397
| 73.9682
| 1.7965
| 4
| 1
|
CN[C@@](C)(CN1CCC[C@H]2CCCC[C@H]21)C(N)=O
| 226,133,203
|
LYQWTZIDULPYJZ-BZPMIXESSA-N
| 253.39
| 1.104
| 0
| 10
|
CDAE
| null |
CN[C@@](C)(CN1CCC[C@H]2CCCC[C@H]21)C(N)=O
| true
|
CCC(C)(CC1CCCC2CCCCC21)C(C)C
|
C1CCC2NCCCC2C1
| 253.39
| 73.2121
| 1.1044
| 3
| 2
|
CCCN1CC[C@H]([C@@H](N)c2ccccc2)S1(=O)=O
| 2,029,066,299
|
KPOFWRYFYONJKF-OLZOCXBDSA-N
| 268.382
| 1.501
| 0
| 10
|
CDAE
| null |
CCCN1CC[C@H]([C@@H](N)c2ccccc2)S1(=O)=O
| true
|
CCCC1CCC(C(C)C2CCCCC2)C1(C)C
|
O=S1(=O)NCCC1Cc1ccccc1
| 268.382
| 72.5592
| 1.5005
| 3
| 1
|
CN(C[C@H](N)C1CCCC1)C(=O)[C@H]1[C@H]2COCC[C@H]21
| 2,111,296,751
|
KROUTJIKZPEABB-ZOBORPQBSA-N
| 266.385
| 1.245
| 0
| 10
|
CDAE
| null |
CN(C[C@H](N)C1CCCC1)C(=O)[C@@H]1[C@@H]2CCOC[C@@H]21
| false
|
CC(CC(C)C(C)C1C2CCCCC21)C1CCCC1
|
O=C(NCCC1CCCC1)C1C2CCOCC21
| 266.385
| 73.4764
| 1.2448
| 3
| 1
|
O=C(O)[C@]1(CO)CCCN1C[C@@H]1CCCSC1
| 2,022,970,243
|
QCJFKKDLOQLLAJ-CMPLNLGQSA-N
| 259.371
| 1.041
| 0
| 10
|
CDAE
| null |
O=C(O)[C@]1(CO)CCCN1C[C@@H]1CCCSC1
| true
|
CCC1(C(C)C)CCCC1CC1CCCCC1
|
C1CSCC(CN2CCCC2)C1
| 259.371
| 68.3086
| 1.0411
| 4
| 2
|
Cn1nc(Cl)c([C@@H](O)c2cc(C(F)(F)F)n(C)n2)n1
| 2,227,480,928
|
IYJNNNKDNOGHTC-ZETCQYMHSA-N
| 295.652
| 1.303
| 0
| 10
|
CDAE
| null |
Cn1nc(Cl)c([C@@H](O)c2cc(C(F)(F)F)n(C)n2)n1
| true
|
CC1CC(C)C(C(C)C2CC(C)C(C(C)(C)C)C2)C1
|
c1cc(Cc2cn[nH]n2)n[nH]1
| 295.652
| 58.2848
| 1.3025
| 6
| 1
|
C[C@@H]1C[C@@H](C)N(c2nc(F)ncc2N)C[C@@H]1CN
| 2,071,657,932
|
HAKUDKPLBZTBNE-HLTSFMKQSA-N
| 253.325
| 1.008
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@@H](C)N(c2nc(F)ncc2N)C[C@@H]1CN
| true
|
CCC1CC(C2CC(C)CCC2C)C(C)CC1C
|
c1cc(N2CCCCC2)ncn1
| 253.325
| 69.5358
| 1.0075
| 5
| 2
|
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CN1C[C@@H](O)C[C@H]1CO
| 2,029,167,915
|
DYFBPNKZVCGCKC-PEDHHIEDSA-N
| 253.386
| 1.486
| 0
| 10
|
CDAE
| null |
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CN1C[C@@H](O)C[C@H]1CO
| true
|
CCC1CC(C)CC1CC1C2CCC(C2)C1(C)C
|
C1CCN(CC2CC3CCC2C3)C1
| 253.386
| 71.1726
| 1.4862
| 3
| 2
|
C[C@H]1C[C@H](Cn2cc([C@@H]3CCCN3)nn2)C[C@@H](C)O1
| 1,888,044,726
|
KDTOQYUKFSJPQV-RNJOBUHISA-N
| 264.373
| 1.906
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@@H](Cn2cc([C@@H]3CCCN3)nn2)C[C@H](C)O1
| false
|
CC1CC(C)CC(CC2CCC(C3CCCC3)C2)C1
|
c1c(C2CCCN2)nnn1CC1CCOCC1
| 264.373
| 72.7327
| 1.9062
| 5
| 1
|
C[C@@H]1OC[C@](O)(C(=O)c2ccnn2C(F)F)[C@@H]1C
| 2,321,444,555
|
OYRFTZMMZSLZLJ-PTZCXBDSSA-N
| 260.24
| 1.247
| 0
| 10
|
CDAE
| null |
C[C@@H]1OC[C@](O)(C(=O)c2ccnn2C(F)F)[C@@H]1C
| true
|
CC(C)C1CCCC1C(C)C1(C)CCC(C)C1C
|
O=C(c1ccn[nH]1)C1CCOC1
| 260.24
| 57.3383
| 1.2468
| 5
| 1
|
CCN(C)c1cc([C@H](NC)[C@]23C[C@](C)(CO2)C3)ncn1
| 2,205,176,404
|
CXGAMQRHKSLASW-SOUVJXGZSA-N
| 276.384
| 1.762
| 0
| 10
|
CDAE
| null |
CCN(C)c1cc([C@H](NC)[C@]23C[C@](C)(CO2)C3)ncn1
| true
|
CCC(C)C1CCCC(C(CC)C23CCC(C)(C2)C3)C1
|
c1cc(CC23CC(CO2)C3)ncn1
| 276.384
| 78.8007
| 1.7623
| 5
| 1
|
CC1CCC(S(=O)(=O)NC[C@@H]2[C@H]3CCNC[C@@H]32)CC1
| 2,138,813,192
|
OZVZGDQTXGTAHJ-DMTXQYTPSA-N
| 286.441
| 1.34
| 0
| 10
|
CDAE
| null |
CC1CCC(S(=O)(=O)NC[C@@H]2[C@H]3CCNC[C@@H]32)CC1
| true
|
CC1CCC(C(C)(C)CCC2C3CCCCC32)CC1
|
O=S(=O)(NCC1C2CCNCC21)C1CCCCC1
| 286.441
| 76.2992
| 1.34
| 3
| 2
|
C[C@]1(C(F)F)C[C@@H]1CNC(=O)N1CC[C@]1(C)C(=O)O
| 2,120,896,609
|
PEILNBQEDBWGKJ-VSYUYLJXSA-N
| 276.283
| 1.536
| 0
| 10
|
CDAE
| null |
C[C@]1(C(F)F)C[C@@H]1CNC(=O)N1CC[C@]1(C)C(=O)O
| true
|
CC(CCC1CC1(C)C(C)C)C1CCC1(C)C(C)C
|
O=C(NCC1CC1)N1CCC1
| 276.283
| 62.9805
| 1.5363
| 2
| 2
|
CC(C)C[C@H]1CN(C[C@@H]2CO[C@H](CN)C2)CCO1
| 2,308,341,274
|
ZHICAFHRMSOCTN-RDBSUJKOSA-N
| 256.39
| 1.097
| 0
| 10
|
CDAE
| null |
CC(C)C[C@H]1CN(C[C@@H]2CO[C@H](CN)C2)CCO1
| true
|
CCC1CCC(CC2CCCC(CC(C)C)C2)C1
|
C1CN(CC2CCOC2)CCO1
| 256.39
| 72.5364
| 1.0971
| 4
| 1
|
C[C@@H]1OCC[C@@H]1CC(=O)N[C@H]1CC[C@H](N)C1(C)C
| 2,086,016,638
|
QZIKEQVOKFJASR-USZNOCQGSA-N
| 254.374
| 1.434
| 0
| 10
|
CDAE
| null |
C[C@@H]1OCC[C@@H]1CC(=O)N[C@H]1CC[C@H](N)C1(C)C
| true
|
CC(CC1CCCC1C)CC1CCC(C)C1(C)C
|
O=C(CC1CCOC1)NC1CCCC1
| 254.374
| 71.0591
| 1.4336
| 3
| 2
|
CSCC[C@@H](NC(=O)NC[C@H]1CC=CCC1)C(=O)O
| 45,648,699
|
UZSJPXBYXYPAMQ-WDEREUQCSA-N
| 286.397
| 1.848
| 0
| 10
|
CDAE
| null |
CSCC[C@@H](NC(=O)NC[C@H]1CC=CCC1)C(=O)O
| true
|
CCCCC(CC(C)CCC1CCCCC1)C(C)C
|
C1=CCCCC1
| 286.397
| 77.4382
| 1.8482
| 3
| 3
|
N[C@H]1CN(C(=O)C2CCC(F)CC2)[C@]2(CCCOC2)C1
| 1,973,788,224
|
VVNWFDNIYKUCNJ-UJFKTDLFSA-N
| 284.375
| 1.624
| 0
| 10
|
CDAE
| null |
N[C@H]1CN(C(=O)C2CCC(F)CC2)[C@]2(CCCOC2)C1
| true
|
CC1CCC(C(C)C2CC(C)CC23CCCCC3)CC1
|
O=C(C1CCCCC1)N1CCCC12CCCOC2
| 284.375
| 73.9434
| 1.6235
| 3
| 1
|
Cc1nc(C)n(CCN(C)Cc2cccnc2O)n1
| 2,272,816,156
|
PIUMJLKPONSZSX-UHFFFAOYSA-N
| 261.329
| 1.128
| 0
| 10
|
CDAE
| null |
Cc1nc(C)n(CCN(C)Cc2cccnc2O)n1
| true
|
CC(CCC1CC(C)CC1C)CC1CCCCC1C
|
c1cncc(CNCCn2cncn2)c1
| 261.329
| 71.7318
| 1.12754
| 6
| 1
|
CCC1(O[C@@H](CN)c2ccc(OC)cc2)COC1
| 2,260,092,520
|
UJMMIHREDANTJD-ZDUSSCGKSA-N
| 251.326
| 1.891
| 0
| 10
|
CDAE
| null |
CCC1(O[C@@H](CN)c2ccc(OC)cc2)COC1
| true
|
CCC1CCC(C(CC)CC2(CC)CCC2)CC1
|
c1ccc(COC2COC2)cc1
| 251.326
| 69.7154
| 1.8906
| 4
| 1
|
COC[C@@]1(C)CCCN1CCN1CC(C)(C)OC1=O
| 2,139,847,176
|
ZWSVLBVZMTXNAH-CQSZACIVSA-N
| 270.373
| 1.718
| 0
| 10
|
CDAE
| null |
COC[C@@]1(C)CCCN1CCN1CC(C)(C)OC1=O
| true
|
CCCC1(C)CCCC1CCC1CC(C)(C)CC1C
|
O=C1OCCN1CCN1CCCC1
| 270.373
| 73.221
| 1.7181
| 4
| 0
|
C[C@H]1CN(CCn2cccn2)C[C@@H]1CNC(C)(C)C
| 2,113,126,231
|
LOWCWCKUFDHECU-KBPBESRZSA-N
| 264.417
| 1.839
| 0
| 10
|
CDAE
| null |
C[C@H]1CN(CCn2cccn2)C[C@@H]1CNC(C)(C)C
| true
|
CC1CC(CCC2CCCC2)CC1CCC(C)(C)C
|
c1cnn(CCN2CCCC2)c1
| 264.417
| 79.0767
| 1.8391
| 4
| 1
|
CCO[C@H]1COCC[C@@H]1NCC1(COC)CC(F)(F)C1
| 2,295,614,566
|
OIJOBNNIZPVQCQ-RYUDHWBXSA-N
| 293.354
| 1.832
| 0
| 10
|
CDAE
| null |
CCO[C@H]1COCC[C@@H]1NCC1(COC)CC(F)(F)C1
| true
|
CCCC1CCCCC1CCC1(CCC)CC(C)(C)C1
|
C1CC(CNC2CCOCC2)C1
| 293.354
| 71.1307
| 1.8319
| 4
| 1
|
N[C@@H]1CCC[C@@H]1CC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)O)C2
| 2,160,888,333
|
CBMOJKSFDGYLPN-OBPIAQAESA-N
| 280.368
| 1.073
| 0
| 10
|
CDAE
| null |
N[C@@H]1CCC[C@@H]1CC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)O)C2
| true
|
CC(C)C1CC2CC(C(C)CC3CCCC3C)CC1C2
|
O=C(CC1CCCC1)N1CC2CCC(C2)C1
| 280.368
| 73.8532
| 1.0731
| 3
| 2
|
Cc1nnsc1CNC(=O)[C@@H](C)CCC[C@@H](C)N
| 384,262,326
|
PQRKBYULJKSSMN-DTWKUNHWSA-N
| 270.402
| 1.616
| 0
| 10
|
CDAE
| null |
Cc1nnsc1CNC(=O)[C@@H](C)CCC[C@@H](C)N
| true
|
CC(C)CCCC(C)C(C)CCC1CCCC1C
|
c1csnn1
| 270.402
| 73.1571
| 1.61632
| 5
| 2
|
CCN[C@H](CCCC[C@H]1CCOC1)CN1CCOCC1
| 2,196,592,629
|
RDIMOVZRBLYGCA-JKSUJKDBSA-N
| 284.444
| 1.894
| 0
| 10
|
CDAE
| null |
CCN[C@H](CCCC[C@H]1CCOC1)CN1CCOCC1
| true
|
CCCC(CCCCC1CCCC1)CC1CCCCC1
|
C(CCCN1CCOCC1)CCC1CCOC1
| 284.444
| 82.1177
| 1.8936
| 4
| 1
|
CCc1cccc(C)c1N=[S@@](N)(=O)N1CCOCC1
| 2,097,970,662
|
VKPMSVLRYVQWTL-LJQANCHMSA-N
| 283.397
| 1.778
| 0
| 10
|
CDAE
| null |
CCc1cccc(C)c1N=[S@@](N)(=O)N1CCOCC1
| true
|
CCC1CCCC(C)C1CC(C)(C)C1CCCCC1
|
O=[SH](=Nc1ccccc1)N1CCOCC1
| 283.397
| 77.3668
| 1.77782
| 3
| 1
|
CC(C)(C)OC(=O)[C@@H]1CCCCN1S(C)(=O)=O
| 94,755,551
|
BTRDNGFCKLZAMX-VIFPVBQESA-N
| 263.359
| 1.142
| 0
| 10
|
CDAE
| null |
CC(C)(C)OC(=O)[C@@H]1CCCCN1S(C)(=O)=O
| true
|
CC(CC(C)(C)C)C1CCCCC1C(C)(C)C
|
C1CCNCC1
| 263.359
| 65.0338
| 1.1422
| 4
| 0
|
O=C(c1ccnn1CC1CCC1)[C@@H]1[C@@H]2CCCN[C@@H]21
| 2,094,634,261
|
SPKMITHAHPKHAD-YUTCNCBUSA-N
| 259.353
| 1.864
| 0
| 10
|
CDAE
| null |
O=C(c1ccnn1CC1CCC1)[C@@H]1[C@@H]2CCCN[C@@H]21
| true
|
CC(C1CCCC1CC1CCC1)C1C2CCCCC21
|
O=C(c1ccnn1CC1CCC1)C1C2CCCNC21
| 259.353
| 71.9032
| 1.8639
| 4
| 1
|
Cc1nc(NC(=O)C[C@@](C)(N)C2CC2)sc1C(=O)O
| 2,129,333,756
|
NRJBFKCRDVYKGS-GFCCVEGCSA-N
| 283.353
| 1.606
| 0
| 10
|
CDAE
| null |
Cc1nc(NC(=O)C[C@@](C)(N)C2CC2)sc1C(=O)O
| true
|
CC(CC1CC(C)C(C(C)C)C1)CC(C)(C)C1CC1
|
O=C(CCC1CC1)Nc1nccs1
| 283.353
| 72.3734
| 1.60572
| 5
| 3
|
CC[C@H](NC(=O)c1cn(C)nc1CN)C(C)(F)F
| 2,059,365,515
|
IUCJPZQPSHISPU-VIFPVBQESA-N
| 260.288
| 1.042
| 0
| 10
|
CDAE
| null |
CC[C@H](NC(=O)c1cn(C)nc1CN)C(C)(F)F
| true
|
CCC1CC(C)CC1C(C)CC(CC)C(C)(C)C
|
c1cn[nH]c1
| 260.288
| 63.2656
| 1.0424
| 4
| 2
|
CCN[C@@H]1[C@H](CN2CCC[C@@H]2C(C)(C)O)COC1(C)C
| 708,285,706
|
JWVZPZMYIHHELV-MGPQQGTHSA-N
| 284.444
| 1.625
| 0
| 10
|
CDAE
| null |
CCN[C@@H]1[C@H](CN2CCC[C@@H]2C(C)(C)O)COC1(C)C
| true
|
CCCC1C(CC2CCCC2C(C)(C)C)CCC1(C)C
|
C1CCN(CC2CCOC2)C1
| 284.444
| 81.8785
| 1.6248
| 4
| 2
|
N[C@@H]1CC[C@@H]1C(=O)Nc1ccccc1-n1ccnc1
| 2,140,949,096
|
PNDRBQNTHMBDBH-WDEREUQCSA-N
| 256.309
| 1.548
| 0
| 10
|
CDAE
| null |
N[C@@H]1CC[C@@H]1C(=O)Nc1ccccc1-n1ccnc1
| true
|
CC1CCC1C(C)CC1CCCCC1C1CCCC1
|
O=C(Nc1ccccc1-n1ccnc1)C1CCC1
| 256.309
| 72.8931
| 1.5481
| 4
| 2
|
Nc1csc(S(=O)(=O)N2C[C@@H]3[C@@H](C2)[C@H]2C=C[C@H]3C2)c1
| 382,831,825
|
BQBROXUKOXKKBD-QSFUFRPTSA-N
| 296.417
| 1.773
| 0
| 10
|
CDAE
| null |
Nc1csc(S(=O)(=O)N2C[C@@H]3[C@@H](C2)[C@H]2C=C[C@H]3C2)c1
| true
|
CC1CCC(C(C)(C)C2CC3C4CCC(C4)C3C2)C1
|
O=S(=O)(c1cccs1)N1CC2C3C=CC(C3)C2C1
| 296.417
| 75.2072
| 1.7729
| 4
| 1
|
CCCN1C[C@H](O)[C@H](NC[C@@H]2CC(F)(F)C23CCC3)C1
| 2,280,898,783
|
CDNULZMSXARSHF-XQQFMLRXSA-N
| 288.382
| 1.857
| 0
| 10
|
CDAE
| null |
CCCN1C[C@H](O)[C@H](NC[C@@H]2CC(F)(F)C23CCC3)C1
| true
|
CCCC1CC(C)C(CCC2CC(C)(C)C23CCC3)C1
|
C1CC2(C1)CCC2CNC1CCNC1
| 288.382
| 73.8665
| 1.8566
| 3
| 2
|
C[C@H]1CC=C([C@]2(OCC(=O)O)CCS(=O)(=O)C2)CC1
| 2,275,944,452
|
NAKGBJWXYUKRNV-GWCFXTLKSA-N
| 288.365
| 1.391
| 0
| 10
|
CDAE
| null |
C[C@H]1CC=C([C@]2(OCC(=O)O)CCS(=O)(=O)C2)CC1
| true
|
CC(C)CCC1(C2CCC(C)CC2)CCC(C)(C)C1
|
O=S1(=O)CCC(C2=CCCCC2)C1
| 288.365
| 70.6876
| 1.3913
| 4
| 1
|
CCCN([C@H]1CCCOC1)S(=O)(=O)CC(F)F
| 2,020,541,814
|
RKTOMZXMUJECEI-VIFPVBQESA-N
| 271.329
| 1.472
| 0
| 10
|
CDAE
| null |
CCCN([C@H]1CCCOC1)S(=O)(=O)CC(F)F
| true
|
CCCC(C1CCCCC1)C(C)(C)CC(C)C
|
C1CCOCC1
| 271.329
| 60.6288
| 1.4723
| 3
| 0
|
CC1CC(N)(C(=O)N2CCN(C)C[C@@H]2C(C)(C)C)C1
| 2,273,555,574
|
AIRDZHZWEXUUEJ-MQYJIDSJSA-N
| 267.417
| 1.303
| 0
| 10
|
CDAE
| null |
CC1CC(N)(C(=O)N2CCN(C)C[C@@H]2C(C)(C)C)C1
| true
|
CC1CCC(C(C)C2(C)CC(C)C2)C(C(C)(C)C)C1
|
O=C(C1CCC1)N1CCNCC1
| 267.417
| 77.7694
| 1.3025
| 3
| 1
|
O=C(NCC[C@@H]1C[C@H]1C1CC1)NC[C@H]1CCOC1
| 1,332,318,063
|
BMEILTPIZFUSQU-RTXFEEFZSA-N
| 252.358
| 1.758
| 0
| 10
|
CDAE
| null |
O=C(NCC[C@@H]1C[C@H]1C1CC1)NC[C@H]1CCOC1
| true
|
CC(CCCC1CC1C1CC1)CCC1CCCC1
|
O=C(NCCC1CC1C1CC1)NCC1CCOC1
| 252.358
| 69.2654
| 1.7583
| 2
| 2
|
CNS(=O)(=O)c1c(N)cccc1N(C)CC[C@@H]1C[C@@H]1C
| 2,236,513,680
|
JJLUIHIFCWOIFT-WDEREUQCSA-N
| 297.424
| 1.659
| 0
| 10
|
CDAE
| null |
CNS(=O)(=O)c1c(N)cccc1N(C)CC[C@@H]1C[C@@H]1C
| true
|
CCC(C)(C)C1C(C)CCCC1C(C)CCC1CC1C
|
c1ccc(NCCC2CC2)cc1
| 297.424
| 82.2579
| 1.6592
| 4
| 2
|
CO[C@H]1CCNC[C@H]1c1nc2cccnc2n1C1CC1
| 2,183,899,926
|
ZBLMVOYIWVTKMM-YPMHNXCESA-N
| 272.352
| 1.858
| 0
| 10
|
CDAE
| null |
CO[C@H]1CCNC[C@H]1c1nc2cccnc2n1C1CC1
| true
|
CCC1CCCCC1C1CC2CCCCC2C1C1CC1
|
c1cnc2c(c1)nc(C1CCCNC1)n2C1CC1
| 272.352
| 76.8237
| 1.8581
| 5
| 1
|
COC(=O)c1c[nH]c(=NCC2(C3CC3)CCC2)cn1
| 391,480,674
|
SGHZAMXYSBZDJQ-UHFFFAOYSA-N
| 261.325
| 1.677
| 0
| 10
|
CDAE
| null |
COC(=O)c1c[nH]c(=NCC2(C3CC3)CCC2)cn1
| true
|
CCC(C)C1CCC(CCC2(C3CC3)CCC2)CC1
|
c1c[nH]c(=NCC2(C3CC3)CCC2)cn1
| 261.325
| 69.3652
| 1.6773
| 4
| 1
|
NCC1(F)CC(Nc2nncc3c2CCCC3)C1
| 2,217,795,069
|
UIZWSHKIWVCJAT-UHFFFAOYSA-N
| 250.321
| 1.597
| 0
| 10
|
CDAE
| null |
NCC1(F)CC(Nc2nncc3c2CCCC3)C1
| true
|
CCC1(C)CC(CC2CCCC3CCCCC32)C1
|
c1nnc(NC2CCC2)c2c1CCCC2
| 250.321
| 68.2121
| 1.5967
| 4
| 2
|
CC(C)(C)[C@@H]1C[C@@H]1CN1C[C@H]2COC[C@@]2(CN)C1
| 2,219,027,602
|
LSZFMRAFMKJAIQ-QVHKTLOISA-N
| 252.402
| 1.576
| 0
| 10
|
CDAE
| null |
CC(C)(C)[C@@H]1C[C@@H]1CN1C[C@H]2COC[C@@]2(CN)C1
| true
|
CCC12CCCC1CC(CC1CC1C(C)(C)C)C2
|
C1CC1CN1CC2COCC2C1
| 252.402
| 73.2884
| 1.5757
| 3
| 1
|
CCCOc1[nH]c(=N[C@@H]2CCNC[C@@H]2CC)ccc1N
| 2,191,544,855
|
XUMZBMKOINIIOG-WCQYABFASA-N
| 278.4
| 1.675
| 0
| 10
|
CDAE
| null |
CCCOc1[nH]c(=N[C@@H]2CCNC[C@@H]2CC)ccc1N
| true
|
CCCCC1CC(CC2CCCCC2CC)CCC1C
|
c1ccc(=NC2CCNCC2)[nH]c1
| 278.4
| 81.6098
| 1.6745
| 4
| 3
|
CC(C)c1nnc(CN2C[C@@H]3C[C@@H]3[C@@H]2CN)s1
| 1,910,398,729
|
XFCDFXSKLWRRGS-GUBZILKMSA-N
| 252.387
| 1.441
| 0
| 10
|
CDAE
| null |
CC(C)c1nnc(CN2C[C@@H]3C[C@@H]3[C@@H]2CN)s1
| true
|
CCC1C(CC2CCC(C(C)C)C2)CC2CC21
|
c1nnc(CN2CC3CC3C2)s1
| 252.387
| 68.8474
| 1.4405
| 5
| 1
|
CC(C)c1csc(NC(=O)c2[nH]nc3c2CNCC3)n1
| 188,275,690
|
VLHLDZNYSNEUJZ-UHFFFAOYSA-N
| 291.38
| 1.888
| 0
| 10
|
CDAE
| null |
CC(C)c1csc(NC(=O)c2[nH]nc3c2CNCC3)n1
| true
|
CC(C)C1CCC(CC(C)C2CCC3CCCCC32)C1
|
O=C(Nc1nccs1)c1[nH]nc2c1CNCC2
| 291.38
| 78.1546
| 1.8876
| 5
| 3
|
CNCc1cc(C)cnc1N1C[C@H](N(C)C)C2(CC2)C1
| 2,236,249,765
|
PZBQEQVUVJBOQP-AWEZNQCLSA-N
| 274.412
| 1.64
| 0
| 10
|
CDAE
| null |
CNCc1cc(C)cnc1N1C[C@H](N(C)C)C2(CC2)C1
| true
|
CCCC1CC(C)CCC1C1CC(C(C)C)C2(CC2)C1
|
c1ccc(N2CCC3(CC3)C2)nc1
| 274.412
| 83.0927
| 1.63982
| 4
| 1
|
COC1CC(NCC[C@H]2C[C@H]2C(F)(F)F)(C(=O)O)C1
| 2,347,712,150
|
ZDLOHMVRNPZBPS-PRXWZZOHSA-N
| 281.274
| 1.797
| 0
| 10
|
CDAE
| null |
COC1CC(NCC[C@H]2C[C@H]2C(F)(F)F)(C(=O)O)C1
| true
|
CCC1CC(CCCC2CC2C(C)(C)C)(C(C)C)C1
|
C1CC(NCCC2CC2)C1
| 281.274
| 60.6695
| 1.7967
| 3
| 2
|
COC[C@@H](C)CC(=O)N1C[C@H](O)CC12CCCC2
| 2,224,064,042
|
MDLRYBNCBNOVRI-NWDGAFQWSA-N
| 255.358
| 1.565
| 0
| 10
|
CDAE
| null |
COC[C@@H](C)CC(=O)N1C[C@H](O)CC12CCCC2
| true
|
CCCC(C)CC(C)C1CC(C)CC12CCCC2
|
C1CCC2(C1)CCCN2
| 255.358
| 69.1928
| 1.565
| 3
| 1
|
Cc1nn(C)cc1NC(=O)N(C)[C@H]1CCSC1
| 189,616,203
|
UKQGPTYHCQSQAR-VIFPVBQESA-N
| 254.359
| 1.698
| 0
| 10
|
CDAE
| null |
Cc1nn(C)cc1NC(=O)N(C)[C@H]1CCSC1
| true
|
CC1CC(C)C(CC(C)C(C)C2CCCC2)C1
|
O=C(Nc1cn[nH]c1)NC1CCSC1
| 254.359
| 70.4567
| 1.69772
| 4
| 1
|
NC[C@H]([C@@H]1C[C@@H]2CC[C@H](C1)O2)N1C[C@@H]2CC[C@H]1C2
| 2,310,343,141
|
ONQJXOXQFSADCO-PEZGRIKUSA-N
| 250.386
| 1.756
| 0
| 10
|
CDAE
| null |
NC[C@H]([C@H]1C[C@H]2CC[C@@H](C1)O2)N1C[C@@H]2CC[C@H]1C2
| false
|
CCC(C1CC2CCC(C2)C1)C1CC2CCC1C2
|
C1CC2CC1CN2CC1CC2CCC(C1)O2
| 250.386
| 71.2964
| 1.7556
| 3
| 1
|
COC[C@@H](CCCNCc1ccc(OC)cc1)C(=O)O
| 2,294,939,116
|
OHWBOTFMTKXTPN-CYBMUJFWSA-N
| 281.352
| 1.912
| 0
| 10
|
CDAE
| null |
COC[C@@H](CCCNCc1ccc(OC)cc1)C(=O)O
| true
|
CCCC(CCCCCC1CCC(CC)CC1)C(C)C
|
c1ccccc1
| 281.352
| 76.9365
| 1.9122
| 4
| 2
|
CN(CCc1nccs1)C(=O)CC[C@@]1(N)CCOC1
| 1,967,068,159
|
DYFFUFVHAUTMJA-CYBMUJFWSA-N
| 283.397
| 1.042
| 0
| 10
|
CDAE
| null |
CN(CCc1nccs1)C(=O)CC[C@@]1(N)CCOC1
| true
|
CC(CCC1CCCC1)C(C)CCC1(C)CCCC1
|
O=C(CCC1CCOC1)NCCc1nccs1
| 283.397
| 75.0434
| 1.042
| 5
| 1
|
Cc1ccc(CN2CCC(C)(C)[C@@H](CO)C2)c(N)n1
| 2,092,258,371
|
OJFLRJVGZBSZAK-CYBMUJFWSA-N
| 263.385
| 1.813
| 0
| 10
|
CDAE
| null |
Cc1ccc(CN2CCC(C)(C)[C@@H](CO)C2)c(N)n1
| true
|
CCC1CC(CC2CCC(C)CC2C)CCC1(C)C
|
c1cncc(CN2CCCCC2)c1
| 263.385
| 77.6372
| 1.81262
| 4
| 2
|
CCc1cc(N[C@H]2CCN(C(=O)N(C)C)C2)nc(C)n1
| 2,208,864,145
|
CWIVFKVZBXKRTQ-LBPRGKRZSA-N
| 277.372
| 1.515
| 0
| 10
|
CDAE
| null |
CCc1cc(N[C@H]2CCN(C(=O)N(C)C)C2)nc(C)n1
| true
|
CCC1CC(C)CC(CC2CCC(C(C)C(C)C)C2)C1
|
c1cc(NC2CCNC2)ncn1
| 277.372
| 78.8307
| 1.51522
| 4
| 1
|
CN(CC1C[C@@H]2C[C@H]2C1)C(=O)N(C)C(C)(C)C(=O)O
| 698,055,805
|
YGGJCRWQWAQZRI-GHMZBOCLSA-N
| 268.357
| 1.879
| 0
| 10
|
CDAE
| null |
CN(CC1C[C@@H]2C[C@H]2C1)C(=O)N(C)C(C)(C)C(=O)O
| true
|
CC(CC1CC2CC2C1)C(C)C(C)C(C)(C)C(C)C
|
C1CC2CC2C1
| 268.357
| 71.8248
| 1.8793
| 2
| 1
|
N[C@@H]1C2C[C@H]3[C@@H](C2)C31C(=O)N[C@H]1C[C@H]2CCC[C@H]1C2
| 2,142,358,634
|
VZRQHUZHYOVSKA-GYWWNUEASA-N
| 260.381
| 1.665
| 0
| 10
|
CDAE
| null |
N[C@@H]1C2C[C@@H]3[C@H](C2)C13C(=O)N[C@H]1C[C@H]2CCC[C@H]1C2
| false
|
CC(CC1CC2CCCC1C2)C12C(C)C3CC1C2C3
|
O=C(NC1CC2CCCC1C2)C12CC3CC1C2C3
| 260.381
| 72.1081
| 1.6646
| 2
| 2
|
N[C@@H]1[C@H]2CCC[C@H]2[C@@H]1C(=O)NCC1(CCF)CC1
| 2,311,185,817
|
NFOPTBCTSOHCCU-NOOOWODRSA-N
| 254.349
| 1.616
| 0
| 10
|
CDAE
| null |
N[C@@H]1[C@H]2CCC[C@H]2[C@@H]1C(=O)NCC1(CCF)CC1
| true
|
CCCC1(CCC(C)C2C(C)C3CCCC32)CC1
|
O=C(NCC1CC1)C1CC2CCCC21
| 254.349
| 67.5651
| 1.6158
| 2
| 2
|
CN[C@@H](Cn1nc(C)cc1C)c1cnn(C2CC2)c1
| 2,094,013,415
|
DPTAVAXBQZSMAE-AWEZNQCLSA-N
| 259.357
| 1.992
| 0
| 10
|
CDAE
| null |
CN[C@@H](Cn1nc(C)cc1C)c1cnn(C2CC2)c1
| true
|
CCC(CC1CC(C)CC1C)C1CCC(C2CC2)C1
|
c1cnn(CCc2cnn(C3CC3)c2)c1
| 259.357
| 73.9997
| 1.99204
| 5
| 1
|
COCC[C@@](C)(O)[C@@H](N)c1cccnc1C(F)(F)F
| 2,091,574,049
|
VPKGEIINVQUBIX-GXSJLCMTSA-N
| 278.274
| 1.888
| 0
| 10
|
CDAE
| null |
COCC[C@@](C)(O)[C@@H](N)c1cccnc1C(F)(F)F
| true
|
CCCCC(C)(C)C(C)C1CCCCC1C(C)(C)C
|
c1ccncc1
| 278.274
| 63.2842
| 1.8877
| 4
| 2
|
C[C@@H]1C[C@H](Cc2nc(C[C@@H]3OCCC3(C)C)no2)CN1
| 2,285,622,334
|
PFVWVEZKFJQVIN-UTUOFQBUSA-N
| 279.384
| 1.968
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H](Cc2nc(C[C@@H]3OCCC3(C)C)no2)CN1
| true
|
CC1CCC(CC2CCC(CC3CCCC3(C)C)C2)C1
|
C1COC(Cc2noc(CC3CCNC3)n2)C1
| 279.384
| 75.4157
| 1.9677
| 5
| 1
|
O=C(NC[C@@H]1CCCCC1(F)F)[C@]12CC[C@H]1CNC2
| 2,095,053,442
|
IBOAEIFZFOMVGJ-GVXVVHGQSA-N
| 272.339
| 1.928
| 0
| 10
|
CDAE
| null |
O=C(NC[C@@H]1CCCCC1(F)F)[C@]12CC[C@H]1CNC2
| true
|
CC(CCC1CCCCC1(C)C)C12CCCC1CC2
|
O=C(NCC1CCCCC1)C12CCC1CNC2
| 272.339
| 67.9414
| 1.9277
| 2
| 2
|
CC(C)(CCO)CNC(=O)[C@]12CCCC[C@H]1OCC2
| 934,798,784
|
COSHHXVDPDAFRI-DOMZBBRYSA-N
| 269.385
| 1.861
| 0
| 10
|
CDAE
| null |
CC(C)(CCO)CNC(=O)[C@]12CCCC[C@H]1OCC2
| true
|
CCCC(C)(C)CCC(C)C12CCCCC1CCC2
|
C1CCC2OCCC2C1
| 269.385
| 73.7515
| 1.8605
| 3
| 2
|
CC[C@@]1(CNC(=O)[C@H]2C[C@@H]3C[C@@H]3C2)CCCNC1
| 302,561,805
|
MPDYXZJTPIHUCZ-QVHKTLOISA-N
| 250.386
| 1.929
| 0
| 10
|
CDAE
| null |
CC[C@@]1(CNC(=O)[C@H]2C[C@@H]3C[C@@H]3C2)CCCNC1
| true
|
CCC1(CCC(C)C2CC3CC3C2)CCCCC1
|
O=C(NCC1CCCNC1)C1CC2CC2C1
| 250.386
| 72.1584
| 1.9285
| 2
| 2
|
Cc1ccc(NC(=O)C2(C(=O)O)CC2)c(C(=O)O)c1
| 1,866,033,358
|
MOCUNCHIQHHWAK-UHFFFAOYSA-N
| 263.249
| 1.497
| 0
| 10
|
CDAE
| null |
Cc1ccc(NC(=O)C2(C(=O)O)CC2)c(C(=O)O)c1
| true
|
CC1CCC(CC(C)C2(C(C)C)CC2)C(C(C)C)C1
|
O=C(Nc1ccccc1)C1CC1
| 263.249
| 66.0708
| 1.49652
| 3
| 3
|
NNc1nc(CN2CCC[C@@]3(CCCO3)C2)cs1
| 2,033,357,856
|
VMRCXOCXQOEAER-GFCCVEGCSA-N
| 268.386
| 1.574
| 0
| 10
|
CDAE
| null |
NNc1nc(CN2CCC[C@@]3(CCCO3)C2)cs1
| true
|
CCC1CCC(CC2CCCC3(CCCC3)C2)C1
|
c1nc(CN2CCCC3(CCCO3)C2)cs1
| 268.386
| 72.3521
| 1.5737
| 6
| 2
|
CCCN(CCNC(=O)C=C1CCC1)C(=O)C(F)F
| 1,688,462,346
|
SBQROVCBBCPCGG-UHFFFAOYSA-N
| 274.311
| 1.717
| 0
| 10
|
CDAE
| null |
CCCN(CCNC(=O)C=C1CCC1)C(=O)C(F)F
| true
|
CCCC(CCCC(C)CC1CCC1)C(C)C(C)C
|
C=C1CCC1
| 274.311
| 67.8187
| 1.7166
| 2
| 1
|
CC(C)=CCN[C@H]1C[C@@H](NC(=O)COC(C)C)C1
| 1,566,830,842
|
DKMPMKFTWBXJNQ-BETUJISGSA-N
| 254.374
| 1.614
| 0
| 10
|
CDAE
| null |
CC(C)=CCN[C@H]1C[C@@H](NC(=O)COC(C)C)C1
| true
|
CC(C)CCCC1CC(CC(C)CCC(C)C)C1
|
C1CCC1
| 254.374
| 73.4744
| 1.6144
| 3
| 2
|
O=C(O)c1ccc(CN2CC[C@@H](N3CCCC3)C2)cn1
| 1,964,712,719
|
GLXQFUOPRIXRPP-CYBMUJFWSA-N
| 275.352
| 1.45
| 0
| 10
|
CDAE
| null |
O=C(O)c1ccc(CN2CC[C@@H](N3CCCC3)C2)cn1
| true
|
CC(C)C1CCC(CC2CCC(C3CCCC3)C2)CC1
|
c1cncc(CN2CCC(N3CCCC3)C2)c1
| 275.352
| 75.6853
| 1.4499
| 4
| 1
|
Cc1nc(CNC[C@H]2COc3ccccc32)nn1C
| 2,134,182,426
|
VDDWEWZZENJQPC-NSHDSACASA-N
| 258.325
| 1.389
| 0
| 10
|
CDAE
| null |
Cc1nc(CNC[C@H]2COc3ccccc32)nn1C
| true
|
CC1CC(CCCC2CCC3CCCCC32)CC1C
|
c1ccc2c(c1)OCC2CNCc1nc[nH]n1
| 258.325
| 72.1247
| 1.38932
| 5
| 1
|
CCOC(CCN[C@@H]1CCC[C@@H]1S(C)(=O)=O)OCC
| 2,104,800,886
|
XIOODZRZECMAAA-NEPJUHHUSA-N
| 293.429
| 1.331
| 0
| 10
|
CDAE
| null |
CCOC(CCN[C@@H]1CCC[C@@H]1S(C)(=O)=O)OCC
| true
|
CCCC(CCC)CCCC1CCCC1C(C)(C)C
|
C1CCCC1
| 293.429
| 75.9305
| 1.3309
| 5
| 1
|
N[C@@H]1C[C@H]2C[C@]2(C(=O)N2CCC[C@@]3(CO)CCC[C@@H]23)C1
| 2,354,719,939
|
TYDFAMHPEABWTM-HGYYMRRCSA-N
| 278.396
| 1.267
| 0
| 10
|
CDAE
| null |
N[C@@H]1C[C@H]2C[C@]2(C(=O)N2CCC[C@@]3(CO)CCC[C@@H]23)C1
| true
|
CCC12CCCC(C(C)C34CC(C)CC3C4)C1CCC2
|
O=C(N1CCCC2CCCC21)C12CCCC1C2
| 278.396
| 75.8542
| 1.2674
| 3
| 2
|
C[C@H](NC(=O)NCC1C2(CCC2)C12CCC2)C(=O)O
| 2,139,150,845
|
UWUSNTARBRTJSM-VIFPVBQESA-N
| 266.341
| 1.729
| 0
| 10
|
CDAE
| null |
C[C@H](NC(=O)NCC1C2(CCC2)C12CCC2)C(=O)O
| true
|
CC(CCC1C2(CCC2)C12CCC2)CC(C)C(C)C
|
C1CC2(C1)CC21CCC1
| 266.341
| 69.6902
| 1.7291
| 2
| 3
|
O=C(O)c1csc(C(=O)N[C@@H]2C[C@H]3[C@@H]2[C@@H]2CC[C@H]3O2)n1
| 2,356,904,562
|
NWVFHXPCUFFJLE-WVNOCHIKSA-N
| 294.332
| 1.137
| 0
| 10
|
CDAE
| null |
O=C(O)c1csc(C(=O)N[C@@H]2C[C@H]3[C@@H]2[C@@H]2CC[C@H]3O2)n1
| true
|
CC(C)C1CCC(C(C)CC2CC3C4CCC(C4)C23)C1
|
O=C(NC1CC2C3CCC(O3)C12)c1nccs1
| 294.332
| 69.8195
| 1.137
| 5
| 2
|
CCN1CCC(N[C@@H]2CN[C@H]3CCCC[C@@H]3C2)CC1
| 2,208,425,787
|
NVTCCOSQYSPGMU-KBMXLJTQSA-N
| 265.445
| 1.981
| 0
| 10
|
CDAE
| null |
CCN1CCC(N[C@@H]2CN[C@H]3CCCC[C@@H]3C2)CC1
| true
|
CCC1CCC(CC2CCC3CCCCC3C2)CC1
|
C1CCC2NCC(NC3CCNCC3)CC2C1
| 265.445
| 80.4254
| 1.981
| 3
| 2
|
CC(=O)C[C@H](C)N1CCC(N2CCCC2=O)CC1
| 2,051,734,924
|
WIVQZFYDMOYSBQ-NSHDSACASA-N
| 252.358
| 1.441
| 0
| 10
|
CDAE
| null |
CC(=O)C[C@H](C)N1CCC(N2CCCC2=O)CC1
| true
|
CC(C)CC(C)C1CCC(C2CCCC2C)CC1
|
O=C1CCCN1C1CCNCC1
| 252.358
| 70.302
| 1.4408
| 3
| 0
|
CN(C)CCCNC(=O)[C@@H]1CCN[C@@H]2CCCC[C@@H]21
| 382,149,292
|
VGMJGGKNZSKGGJ-MGPQQGTHSA-N
| 267.417
| 1.223
| 0
| 10
|
CDAE
| null |
CN(C)CCCNC(=O)[C@@H]1CCN[C@@H]2CCCC[C@@H]21
| true
|
CC(C)CCCCC(C)C1CCCC2CCCCC21
|
C1CCC2NCCCC2C1
| 267.417
| 78.0364
| 1.2226
| 3
| 2
|
CCO[C@H]1COCC[C@]1(O)C(=O)CC1(C)CCOCC1
| 2,147,272,554
|
JEVNIDLIQUKWEP-ZFWWWQNUSA-N
| 286.368
| 1.319
| 0
| 10
|
CDAE
| null |
CCO[C@H]1COCC[C@]1(O)C(=O)CC1(C)CCOCC1
| true
|
CCCC1CCCCC1(C)C(C)CC1(C)CCCCC1
|
O=C(CC1CCOCC1)C1CCOCC1
| 286.368
| 73.5838
| 1.3188
| 5
| 1
|
Cc1nc(C)c([C@H](OCCCN)c2ncc[nH]2)nc1C
| 2,292,972,022
|
RFEVZTVQNYWDQM-ZDUSSCGKSA-N
| 275.356
| 1.58
| 0
| 10
|
CDAE
| null |
Cc1nc(C)c([C@H](OCCCN)c2ncc[nH]2)nc1C
| true
|
CCCCCC(C1CCCC1)C1CC(C)C(C)CC1C
|
c1cnc(Cc2ncc[nH]2)cn1
| 275.356
| 76.2971
| 1.57976
| 5
| 2
|
CNC1(C(N)=O)CN(c2cccc(C3(C)CC3)c2)C1
| 2,109,487,775
|
YKWROZYYIBJOED-UHFFFAOYSA-N
| 259.353
| 1.002
| 0
| 10
|
CDAE
| null |
CNC1(C(N)=O)CN(c2cccc(C3(C)CC3)c2)C1
| true
|
CCC1(C(C)C)CC(C2CCCC(C3(C)CC3)C2)C1
|
c1cc(C2CC2)cc(N2CCC2)c1
| 259.353
| 76.2261
| 1.0016
| 3
| 2
|
C[C@]1(CNC(=O)N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)C=CCCC1
| 2,146,899,255
|
IXSBDLOHGWPVGY-YFCNSXCBSA-N
| 278.352
| 1.705
| 0
| 10
|
CDAE
| null |
C[C@]1(CNC(=O)N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)C=CCCC1
| false
|
CC(C)C1C2CC(C(C)CCC3(C)CCCCC3)CC21
|
O=C(NCC1C=CCCC1)N1CC2CC2C1
| 278.352
| 74.1755
| 1.7048
| 2
| 2
|
Cc1sc(CN)nc1C(=O)N[C@@H]1CC[C@H]2CC[C@H]21
| 2,027,975,708
|
SZQYBTCIILNLTM-OPRDCNLKSA-N
| 265.382
| 1.829
| 0
| 10
|
CDAE
| null |
Cc1sc(CN)nc1C(=O)N[C@@H]1CC[C@H]2CC[C@H]21
| true
|
CCC1CC(C)C(C(C)CC2CCC3CCC32)C1
|
O=C(NC1CCC2CCC21)c1cscn1
| 265.382
| 71.4446
| 1.82862
| 4
| 2
|
CCCc1nnc(N2CC(C)(C)OC[C@H]2CC(=O)O)o1
| 2,232,987,400
|
CEWPMVICAIHYAZ-SECBINFHSA-N
| 283.328
| 1.481
| 0
| 10
|
CDAE
| null |
CCCc1nnc(N2CC(C)(C)OC[C@H]2CC(=O)O)o1
| true
|
CCCC1CCC(C2CC(C)(C)CCC2CC(C)C)C1
|
c1nnc(N2CCOCC2)o1
| 283.328
| 71.7108
| 1.4806
| 6
| 1
|
Cc1[nH]nc(C(=O)N2CC[C@](C(=O)O)(C(C)C)C2)c1C
| 716,674,946
|
MCNYLEXHPNJWKP-CQSZACIVSA-N
| 279.34
| 1.599
| 0
| 10
|
CDAE
| null |
Cc1[nH]nc(C(=O)N2CC[C@](C(=O)O)(C(C)C)C2)c1C
| true
|
CC1CCC(C(C)C2CCC(C(C)C)(C(C)C)C2)C1C
|
O=C(c1cc[nH]n1)N1CCCC1
| 279.34
| 73.489
| 1.59944
| 3
| 2
|
CCN(CCCNC(=O)[C@H]1C[C@@H]1C)C(=O)[C@@H](C)OC
| 1,294,509,131
|
BOYKPDMXCDYNLM-TUAOUCFPSA-N
| 270.373
| 1.032
| 0
| 10
|
CDAE
| null |
CCN(CCCNC(=O)[C@H]1C[C@@H]1C)C(=O)[C@@H](C)OC
| true
|
CCC(C)C(C)C(CC)CCCCC(C)C1CC1C
|
C1CC1
| 270.373
| 73.6227
| 1.0321
| 3
| 1
|
Cc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ccon1
| 720,339,502
|
LZSKWLHEQPZBRA-UHFFFAOYSA-N
| 281.289
| 1.655
| 0
| 10
|
CDAE
| null |
Cc1ccc(C(=O)O)cc1S(=O)(=O)Cc1ccon1
| true
|
CC(C)C1CCC(C)C(C(C)(C)CC2CCCC2)C1
|
O=S(=O)(Cc1ccon1)c1ccccc1
| 281.289
| 65.5311
| 1.65512
| 5
| 1
|
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