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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(CC)[C@H]1CCN([C@@H](CN)C2CCCC2)C1
| 62,978,226
|
OLQVXYDQKFUCLG-GJZGRUSLSA-N
| 253.434
| 1.92
| 0
| 10
|
CDAE
| null |
CCN(CC)[C@H]1CCN([C@@H](CN)C2CCCC2)C1
| true
|
CCC(CC)C1CCC(C(CC)C2CCCC2)C1
|
C1CCC(CN2CCCC2)C1
| 253.434
| 77.6994
| 1.92
| 3
| 1
|
CCNCC(F)(F)CCN1CC(N(CC)CC)C1
| 2,058,207,485
|
OTZCSPRCIKBYTP-UHFFFAOYSA-N
| 263.376
| 1.647
| 0
| 10
|
CDAE
| null |
CCNCC(F)(F)CCN1CC(N(CC)CC)C1
| true
|
CCCCC(C)(C)CCC1CC(C(CC)CC)C1
|
C1CNC1
| 263.376
| 71.2567
| 1.6473
| 3
| 1
|
N=C(NO)C1CN(C(=O)c2csc(C(F)(F)F)c2)C1
| 2,108,366,974
|
VBBIJUDVZQZVGO-UHFFFAOYSA-N
| 293.27
| 1.795
| 0
| 10
|
CDAE
| null |
N=C(NO)C1CN(C(=O)c2csc(C(F)(F)F)c2)C1
| true
|
CCC(C)C1CC(C(C)C2CCC(C(C)(C)C)C2)C1
|
O=C(c1ccsc1)N1CCC1
| 293.27
| 61.3634
| 1.79497
| 4
| 3
|
CC(C)(C)CC(=O)N1[C@H](C(=O)O)C[C@@H]2OCC[C@H]21
| 2,027,066,807
|
BLNBUCOUFPYFME-UTLUCORTSA-N
| 255.314
| 1.266
| 0
| 10
|
CDAE
| null |
CC(C)(C)CC(=O)N1[C@@H]2CCO[C@H]2C[C@H]1C(=O)O
| false
|
CC(C)C1CC2CCCC2C1C(C)CC(C)(C)C
|
C1CC2OCCC2N1
| 255.314
| 65.1038
| 1.2656
| 3
| 1
|
Cc1nn(C)cc1CN1CCN(CP(C)(C)=O)CC1
| 2,140,325,696
|
RQPHNUFEQFUQBK-UHFFFAOYSA-N
| 284.344
| 1.426
| 0
| 10
|
CDAE
| null |
Cc1nn(C)cc1CN1CCN(CP(C)(C)=O)CC1
| true
|
CC1CC(C)C(CC2CCC(CC(C)(C)C)CC2)C1
|
c1n[nH]cc1CN1CCNCC1
| 284.344
| 79.1165
| 1.42632
| 5
| 0
|
OCC[C@H]1CN(c2cc(F)ccc2Cl)C[C@H]1CO
| 2,219,585,236
|
YKFQFLKTMMKRIM-UWVGGRQHSA-N
| 273.735
| 1.906
| 0
| 10
|
CDAE
| null |
OCC[C@H]1CN(c2cc(F)ccc2Cl)C[C@H]1CO
| true
|
CCCC1CC(C2CC(C)CCC2C)CC1CC
|
c1ccc(N2CCCC2)cc1
| 273.735
| 69.3916
| 1.9062
| 3
| 2
|
COC[C@]1(C)CCN1[C@@]1(C(=O)O)CCCS[C@H]1C
| 2,323,634,383
|
UNPVMZXKHGSBEP-DRZSPHRISA-N
| 273.398
| 1.836
| 0
| 10
|
CDAE
| null |
COC[C@]1(C)CCN1[C@@]1(C(=O)O)CCCS[C@H]1C
| true
|
CCCC1(C)CCC1C1(C(C)C)CCCCC1C
|
C1CSCC(N2CCC2)C1
| 273.398
| 73.1248
| 1.8361
| 4
| 1
|
CO[C@H](CCNC(=O)OC(C)(C)C)CC[C@H](N)C(=O)O
| 1,951,391,537
|
STRBODMDYWTCFQ-UWVGGRQHSA-N
| 290.36
| 1.108
| 0
| 10
|
CDAE
| null |
CO[C@H](CCNC(=O)OC(C)(C)C)CC[C@H](N)C(=O)O
| true
|
CCC(CCCC(C)CC(C)(C)C)CCC(C)C(C)C
| 290.36
| 74.4959
| 1.1083
| 5
| 3
|
|
CCN[C@H](c1ccc2c(c1)COC2)[C@@H](O)[C@H](C)OC
| 2,091,547,778
|
NDFRMIRRMCVVKQ-VQISRLSMSA-N
| 265.353
| 1.763
| 0
| 10
|
CDAE
| null |
CCN[C@H](c1ccc2c(c1)COC2)[C@@H](O)[C@H](C)OC
| true
|
CCCC(C1CCC2CCCC2C1)C(C)C(C)CC
|
c1ccc2c(c1)COC2
| 265.353
| 73.8305
| 1.7632
| 4
| 2
|
CN(C)C(=O)O[C@@H]1CCN([C@H]2CCCCC[C@@H]2N)C1
| 2,090,307,535
|
DNFDFTUILYQIEO-AGIUHOORSA-N
| 269.389
| 1.419
| 0
| 10
|
CDAE
| null |
CN(C)C(=O)O[C@@H]1CCN([C@H]2CCCCC[C@@H]2N)C1
| true
|
CC(C)C(C)CC1CCC(C2CCCCCC2C)C1
|
C1CCCC(N2CCCC2)CC1
| 269.389
| 74.9944
| 1.4189
| 4
| 1
|
C[C@H](C(=O)N1CCCCCC1)N1C[C@@H]2C[C@@H](CN)[C@H]2C1
| 2,174,299,257
|
YLQDNPWWLBAUKP-CBBWQLFWSA-N
| 279.428
| 1.304
| 0
| 10
|
CDAE
| null |
C[C@H](C(=O)N1CCCCCC1)N1C[C@@H]2C[C@@H](CN)[C@H]2C1
| true
|
CCC1CC2CC(C(C)C(C)C3CCCCCC3)CC12
|
O=C(CN1CC2CCC2C1)N1CCCCCC1
| 279.428
| 80.2244
| 1.3041
| 3
| 1
|
C[C@@H]1CC[C@H]([C@H](CN)N(C)[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)O1
| 2,070,841,494
|
ZSGZCNRKRPECSF-MCLUFMBGSA-N
| 250.386
| 1.467
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@H]([C@H](CN)N(C)[C@H]2[C@@H]3C[C@@H]4[C@H](C3)[C@@H]42)O1
| false
|
CCC(C1CCC(C)C1)C(C)C1C2CC3C(C2)C31
|
C1COC(CNC2C3CC4C(C3)C42)C1
| 250.386
| 71.1564
| 1.4674
| 3
| 1
|
CN(Cc1ccoc1)S(=O)(=O)c1ccc(CN)cc1F
| 92,115,876
|
BLYSJRNEYAHHTB-UHFFFAOYSA-N
| 298.339
| 1.698
| 0
| 10
|
CDAE
| null |
CN(Cc1ccoc1)S(=O)(=O)c1ccc(CN)cc1F
| true
|
CCC1CCC(C(C)(C)C(C)CC2CCCC2)C(C)C1
|
O=S(=O)(NCc1ccoc1)c1ccccc1
| 298.339
| 71.6522
| 1.6981
| 4
| 1
|
C[C@@H](F)[C@@H](NC(=O)N[C@H]1CO[C@H](C(C)(C)C)C1)C(=O)O
| 2,190,097,134
|
HWGLHBOKVVGEHC-DOLQZWNJSA-N
| 290.335
| 1.3
| 0
| 10
|
CDAE
| null |
C[C@@H](F)[C@@H](NC(=O)N[C@H]1CO[C@H](C(C)(C)C)C1)C(=O)O
| true
|
CC(CC1CCC(C(C)(C)C)C1)CC(C(C)C)C(C)C
|
C1CCOC1
| 290.335
| 71.2612
| 1.3004
| 3
| 3
|
CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N)cc1
| 22,148,206
|
NUHLKEPTBJVZLW-UHFFFAOYSA-N
| 290.344
| 1.925
| 0
| 10
|
CDAE
| null |
CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N)cc1
| true
|
CC(CC1CCCCC1C)C1CCC(C(C)(C)C)CC1
|
O=C(Nc1ccccc1)c1ccccc1
| 290.344
| 78.3594
| 1.9246
| 4
| 2
|
CN[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2N(C)C[C@@H]1CC[C@@H](C)O1
| 2,311,227,087
|
GQHJOMAHZWCXAL-DBWOOVFOSA-N
| 252.402
| 1.872
| 0
| 10
|
CDAE
| null |
CN[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2N(C)C[C@@H]1CC[C@@H](C)O1
| true
|
CCC1CC2CC1CC2C(C)CC1CCC(C)C1
|
C1COC(CNC2CC3CCC2C3)C1
| 252.402
| 73.6657
| 1.8722
| 3
| 1
|
CC[C@H](C)N(CC)[C@](C)(C(=O)O)c1nccn1C
| 2,323,570,249
|
VVFCGBNGLZJQSB-GWCFXTLKSA-N
| 253.346
| 1.84
| 0
| 10
|
CDAE
| null |
CC[C@H](C)N(CC)[C@](C)(C(=O)O)c1nccn1C
| true
|
CCC(C)C(CC)C(C)(C(C)C)C1CCCC1C
|
c1c[nH]cn1
| 253.346
| 70.3288
| 1.8403
| 4
| 1
|
COCCOC[C@H]1CCCN1C[C@@H](N)CC1CC1
| 2,041,047,368
|
MUZKKSSJPKPBJB-UONOGXRCSA-N
| 256.39
| 1.241
| 0
| 10
|
CDAE
| null |
COCCOC[C@H]1CCCN1C[C@@H](N)CC1CC1
| true
|
CCCCCCC1CCCC1CC(C)CC1CC1
|
C1CCN(CCCC2CC2)C1
| 256.39
| 72.6064
| 1.2412
| 4
| 1
|
CO[C@]12CC[C@@H]1CN(C(=O)[C@@H]1CC[C@](F)(CN)C1)C2
| 2,230,502,480
|
RIGHCZMSSXVAEQ-OXHZDVMGSA-N
| 270.348
| 1.091
| 0
| 10
|
CDAE
| null |
CO[C@]12CC[C@@H]1CN(C(=O)[C@@H]1CC[C@](F)(CN)C1)C2
| true
|
CCC1(C)CCC(C(C)C2CC3CCC3(CC)C2)C1
|
O=C(C1CCCC1)N1CC2CCC2C1
| 270.348
| 69.2784
| 1.0909
| 3
| 1
|
CC(C)S(=O)(=N[C@H]1COC(C)(C)[C@H]1O)C(C)C
| 2,020,405,490
|
LDFMKDXUSVYJHG-QWRGUYRKSA-N
| 263.403
| 1.81
| 0
| 10
|
CDAE
| null |
CC(C)S(=O)(=N[C@H]1COC(C)(C)[C@H]1O)C(C)C
| true
|
CC1C(CC(C)(C(C)C)C(C)C)CCC1(C)C
|
C1CCOC1
| 263.403
| 70.6682
| 1.8095
| 4
| 1
|
CCOc1ccc(N2CC(=O)NC2=O)cc1OCC
| 94,203,957
|
FGIATZGNCUNOSF-UHFFFAOYSA-N
| 264.281
| 1.54
| 0
| 10
|
CDAE
| null |
CCOc1ccc(N2CC(=O)NC2=O)cc1OCC
| true
|
CCCC1CCC(C2CC(C)CC2C)CC1CCC
|
O=C1CN(c2ccccc2)C(=O)N1
| 264.281
| 69.6647
| 1.5402
| 4
| 1
|
C[C@H](NC(=O)Cn1nnc2ccccc21)C1CCC1
| 1,624,631,429
|
FNBUUGQEPTVUTB-JTQLQIEISA-N
| 258.325
| 1.736
| 0
| 10
|
CDAE
| null |
C[C@H](NC(=O)Cn1nnc2ccccc21)C1CCC1
| true
|
CC(CC(C)C1CCC1)CC1CCC2CCCCC21
|
O=C(Cn1nnc2ccccc21)NCC1CCC1
| 258.325
| 72.4737
| 1.7361
| 4
| 1
|
CO[C@H](c1noc([C@H]2CNCCS2)n1)C(C)C
| 699,243,054
|
OQKBPIAVEKEZSK-BDAKNGLRSA-N
| 257.359
| 1.791
| 0
| 10
|
CDAE
| null |
CO[C@H](c1noc([C@H]2CNCCS2)n1)C(C)C
| true
|
CCC(C(C)C)C1CCC(C2CCCCC2)C1
|
c1noc(C2CNCCS2)n1
| 257.359
| 66.9547
| 1.7906
| 6
| 1
|
COC1CC2(C1)C[C@H]2N[C@@H](C)C(=O)NCc1ccco1
| 2,145,037,295
|
JPEWSDUITIVDOD-OXRVDDMESA-N
| 278.352
| 1.441
| 0
| 10
|
CDAE
| null |
COC1CC2(C1)C[C@H]2N[C@@H](C)C(=O)NCc1ccco1
| true
|
CCC1CC2(C1)CC2CC(C)C(C)CCC1CCCC1
|
O=C(CNC1CC12CCC2)NCc1ccco1
| 278.352
| 74.0214
| 1.4414
| 4
| 2
|
C[C@H]1CC(C)(C)C[C@@]1(CN)N1CC(N(C)C2CC2)C1
| 2,116,387,111
|
WTIHAZCFTKXSAU-LRDDRELGSA-N
| 265.445
| 1.918
| 0
| 10
|
CDAE
| null |
C[C@H]1CC(C)(C)C[C@@]1(CN)N1CC(N(C)C2CC2)C1
| true
|
CCC1(C2CC(C(C)C3CC3)C2)CC(C)(C)CC1C
|
C1CCC(N2CC(NC3CC3)C2)C1
| 265.445
| 80.1104
| 1.9184
| 3
| 1
|
COc1ccnc(N2CCOCCC2(C)C)c1CO
| 2,266,370,273
|
GDZKAJPILUJSSN-UHFFFAOYSA-N
| 266.341
| 1.588
| 0
| 10
|
CDAE
| null |
COc1ccnc(N2CCOCCC2(C)C)c1CO
| true
|
CCC1CCCC(C2CCCCCC2(C)C)C1CC
|
c1ccc(N2CCCOCC2)nc1
| 266.341
| 73.5728
| 1.5878
| 5
| 1
|
CC1(C)OC[C@H](N)[C@@]1(F)c1ccc2ncncc2c1
| 2,141,391,931
|
KRNCBHQSWFRZOA-JSGCOSHPSA-N
| 261.3
| 1.931
| 0
| 10
|
CDAE
| null |
CC1(C)OC[C@H](N)[C@@]1(F)c1ccc2ncncc2c1
| true
|
CC1CCC(C)(C)C1(C)C1CCC2CCCCC2C1
|
c1ncc2cc(C3CCOC3)ccc2n1
| 261.3
| 70.3304
| 1.9307
| 4
| 1
|
CCC[C@@H]1C[C@H]1CN(C)C[C@@H](O)COc1cnsn1
| 2,135,494,004
|
YNFXRYHUYOQLRM-GRYCIOLGSA-N
| 285.413
| 1.646
| 0
| 10
|
CDAE
| null |
CCC[C@@H]1C[C@H]1CN(C)C[C@@H](O)COc1cnsn1
| true
|
CCCC1CC1CC(C)CC(C)CCC1CCCC1
|
c1nsnc1OCCCNCC1CC1
| 285.413
| 75.4128
| 1.6458
| 6
| 1
|
CCCn1cncc1[C@H](O)C(=O)c1cc(C)nn1C
| 2,091,043,188
|
ZFDDCYIMXQTAAT-ZDUSSCGKSA-N
| 262.313
| 1.251
| 0
| 10
|
CDAE
| null |
CCCn1cncc1[C@H](O)C(=O)c1cc(C)nn1C
| true
|
CCCC1CCCC1C(C)C(C)C1CC(C)CC1C
|
O=C(Cc1cnc[nH]1)c1ccn[nH]1
| 262.313
| 69.7533
| 1.25132
| 6
| 1
|
CCCn1ncnc1[C@H](NCC)[C@H](O)[C@@H]1C[C@H]1C(C)C
| 2,200,555,896
|
NXFWQRMTCHDMDI-REWJHTLYSA-N
| 280.416
| 1.992
| 0
| 10
|
CDAE
| null |
CCCn1ncnc1[C@H](NCC)[C@H](O)[C@@H]1C[C@H]1C(C)C
| true
|
CCCC1CCCC1C(CCC)C(C)C1CC1C(C)C
|
c1n[nH]c(CCC2CC2)n1
| 280.416
| 79.1725
| 1.9917
| 5
| 2
|
c1ccn2c(CNCC[C@@H]3COCCO3)cnc2c1
| 1,965,918,047
|
MTARCNQMBNNPJD-CYBMUJFWSA-N
| 261.325
| 1.229
| 0
| 10
|
CDAE
| null |
c1ccn2c(CNCC[C@@H]3COCCO3)cnc2c1
| true
|
C1CCC(CCCCC2CCC3CCCCC23)CC1
|
c1ccn2c(CNCCC3COCCO3)cnc2c1
| 261.325
| 72.0747
| 1.2294
| 5
| 1
|
Cc1cnc(C(N)=S)nc1N(C)C[C@H]1C[C@@]12CC2(F)F
| 2,172,118,684
|
SOIDUCHEACXKCS-PRHODGIISA-N
| 298.362
| 1.901
| 0
| 10
|
CDAE
| null |
Cc1cnc(C(N)=S)nc1N(C)C[C@H]1C[C@@]12CC2(F)F
| true
|
CC(C)C1CCC(C)C(C(C)CC2CC23CC3(C)C)C1
|
c1cc(NCC2CC23CC3)ncn1
| 298.362
| 76.0304
| 1.90072
| 4
| 1
|
CC[C@@H]1C[C@H](N)CN1C(=O)[C@H](C)N1[C@H](C)CC[C@H]1C
| 2,088,873,681
|
FVIIAZZBVYFDSJ-PEBLQZBPSA-N
| 267.417
| 1.586
| 0
| 10
|
CDAE
| null |
CC[C@@H]1C[C@H](N)CN1C(=O)[C@H](C)N1[C@H](C)CC[C@H]1C
| true
|
CCC1CC(C)CC1C(C)C(C)C1C(C)CCC1C
|
O=C(CN1CCCC1)N1CCCC1
| 267.417
| 77.8434
| 1.5859
| 3
| 1
|
Cc1cnn(CC(=O)OCC(=O)Nc2ncccc2C)c1
| 869,363,234
|
FNPRGBUCBVYYLM-UHFFFAOYSA-N
| 288.307
| 1.077
| 0
| 10
|
CDAE
| null |
Cc1cnn(CC(=O)OCC(=O)Nc2ncccc2C)c1
| true
|
CC(CCC(C)CC1CCCCC1C)CC1CCC(C)C1
|
O=C(COC(=O)Cn1cccn1)Nc1ccccn1
| 288.307
| 75.5267
| 1.07684
| 6
| 1
|
CC[C@@H]1COC[C@@H]1NC(=O)N1CC[C@](CC)(C(=O)O)C1
| 699,542,342
|
ACUNDWIUXHCPTE-SUNKGSAMSA-N
| 284.356
| 1.308
| 0
| 10
|
CDAE
| null |
CC[C@@H]1COC[C@@H]1NC(=O)N1CC[C@](CC)(C(=O)O)C1
| true
|
CCC1CCCC1CC(C)C1CCC(CC)(C(C)C)C1
|
O=C(NC1CCOC1)N1CCCC1
| 284.356
| 73.4695
| 1.3077
| 3
| 2
|
NN[C@H](Cc1ccc(Cl)cc1)[C@@]12COC[C@@H]1C2
| 689,095,217
|
BJYMBDPNZZOCKG-UHTWSYAYSA-N
| 252.745
| 1.751
| 0
| 10
|
CDAE
| null |
NN[C@H](Cc1ccc(Cl)cc1)[C@@]12COC[C@@H]1C2
| true
|
CCC(CC1CCC(C)CC1)C12CCCC1C2
|
c1ccc(CCC23COCC2C3)cc1
| 252.745
| 67.6261
| 1.7509
| 3
| 2
|
CN(C)Cc1ccsc1C(=O)N1CC(C)(F)C1
| 684,328,212
|
FJQYTFFHPVEIPH-UHFFFAOYSA-N
| 256.346
| 1.994
| 0
| 10
|
CDAE
| null |
CN(C)Cc1ccsc1C(=O)N1CC(C)(F)C1
| true
|
CC(C)CC1CCCC1C(C)C1CC(C)(C)C1
|
O=C(c1cccs1)N1CCC1
| 256.346
| 67.1265
| 1.9937
| 3
| 0
|
Cc1ncn(C)c1[C@H](CN)N1CCc2ncsc2C1
| 2,271,479,016
|
PTRKHNWHYJGEOD-NSHDSACASA-N
| 277.397
| 1.243
| 0
| 10
|
CDAE
| null |
Cc1ncn(C)c1[C@H](CN)N1CCc2ncsc2C1
| true
|
CCC(C1CCC2CCCC2C1)C1C(C)CCC1C
|
c1ncc(CN2CCc3ncsc3C2)[nH]1
| 277.397
| 75.9684
| 1.24312
| 6
| 1
|
CCCn1cc([C@H](NC)[C@@]2(O)CCN(C)[C@H]2C)cn1
| 1,924,339,094
|
OCBIKHCOECHNSD-FPMFFAJLSA-N
| 266.389
| 1.009
| 0
| 10
|
CDAE
| null |
CCCn1cc([C@H](NC)[C@@]2(O)CCN(C)[C@H]2C)cn1
| true
|
CCCC1CCC(C(CC)C2(C)CCC(C)C2C)C1
|
c1n[nH]cc1CC1CCNC1
| 266.389
| 75.9775
| 1.0087
| 5
| 2
|
N=c1[nH]c2cc(NC(=O)[C@@H]3[C@@H]4CCO[C@@H]43)ccc2s1
| 2,353,823,858
|
GWBKIENIJNPHDJ-XROYCOCOSA-N
| 275.333
| 1.682
| 0
| 10
|
CDAE
| null |
N=c1[nH]c2cc(NC(=O)[C@@H]3[C@@H]4CCO[C@@H]43)ccc2s1
| true
|
CC1CC2CCC(CC(C)C3C4CCCC43)CC2C1
|
N=c1[nH]c2cc(NC(=O)C3C4CCOC43)ccc2s1
| 275.333
| 71.9971
| 1.68227
| 4
| 3
|
N[C@@H](CCN1CCSCC1=O)c1ccccc1
| 707,969,211
|
XUAGGVPIYCCQKL-LBPRGKRZSA-N
| 250.367
| 1.652
| 0
| 10
|
CDAE
| null |
N[C@@H](CCN1CCSCC1=O)c1ccccc1
| true
|
CC(CCC1CCCCC1C)C1CCCCC1
|
O=C1CSCCN1CCCc1ccccc1
| 250.367
| 71.8924
| 1.6519
| 3
| 1
|
CC(C)(C)n1cc([C@@]2(O)CCC[C@@H]2S(C)(=O)=O)cn1
| 714,268,034
|
DPNWYYCFZBXEND-AAEUAGOBSA-N
| 286.397
| 1.423
| 0
| 10
|
CDAE
| null |
CC(C)(C)n1cc([C@@]2(O)CCC[C@@H]2S(C)(=O)=O)cn1
| true
|
CC(C)(C)C1CCC(C2(C)CCCC2C(C)(C)C)C1
|
c1n[nH]cc1C1CCCC1
| 286.397
| 73.6026
| 1.4228
| 5
| 1
|
CCN[C@@H]1[C@H](N(C)C[C@H]2CCN2C)COCCC1(F)F
| 2,186,465,774
|
FDVIGFBZSPVIKI-JHJVBQTASA-N
| 291.386
| 1.025
| 0
| 10
|
CDAE
| null |
CCN[C@@H]1[C@H](N(C)C[C@H]2CCN2C)COCCC1(F)F
| true
|
CCCC1C(C(C)CC2CCC2C)CCCCC1(C)C
|
C1CCC(NCC2CCN2)COC1
| 291.386
| 75.3007
| 1.0246
| 4
| 1
|
COCc1nc(CN(C)[C@@H]2CCC[C@@H](OC)C2)no1
| 2,130,715,514
|
CHKJKLSBYNDQDV-GHMZBOCLSA-N
| 269.345
| 1.605
| 0
| 10
|
CDAE
| null |
COCc1nc(CN(C)[C@@H]2CCC[C@@H](OC)C2)no1
| true
|
CCCC1CCC(CC(C)C2CCCC(CC)C2)C1
|
c1nc(CNC2CCCCC2)no1
| 269.345
| 69.531
| 1.6054
| 6
| 0
|
CC(C)(CC(=O)N1C[C@H]2C[C@H]1C[C@@H]2O)C(F)(F)F
| 888,657,125
|
XTCNHRJMKJBSFO-VGMNWLOBSA-N
| 265.275
| 1.947
| 0
| 10
|
CDAE
| null |
CC(C)(CC(=O)N1C[C@H]2C[C@H]1C[C@@H]2O)C(F)(F)F
| true
|
CC1CC2CC1CC2C(C)CC(C)(C)C(C)(C)C
|
C1CC2CC1CN2
| 265.275
| 58.6848
| 1.9467
| 2
| 1
|
Cc1nc(Br)cc(=NC[C@@H]2[C@@H]3CCOC[C@@H]32)[nH]1
| 1,908,285,452
|
LHUUBNPATREYBO-AEJSXWLSSA-N
| 298.184
| 1.664
| 0
| 10
|
CDAE
| null |
Cc1nc(Br)cc(=NC[C@@H]2[C@@H]3CCOC[C@@H]32)[nH]1
| true
|
CC1CC(C)CC(CCC2C3CCCCC32)C1
|
c1cc(=NCC2C3CCOCC32)[nH]cn1
| 298.184
| 67.3607
| 1.66382
| 3
| 1
|
O=C(c1nnc([C@H]2CCOC2)s1)C1(O)CCCC1
| 2,084,267,351
|
WVYARPQNIQFBAW-QMMMGPOBSA-N
| 268.338
| 1.53
| 0
| 10
|
CDAE
| null |
O=C(c1nnc([C@H]2CCOC2)s1)C1(O)CCCC1
| true
|
CC(C1CCC(C2CCCC2)C1)C1(C)CCCC1
|
O=C(c1nnc(C2CCOC2)s1)C1CCCC1
| 268.338
| 65.8343
| 1.5298
| 6
| 1
|
CO[C@H]1COC[C@H]1NCc1c(C)nc2scc(C)n12
| 2,120,775,191
|
JPSSILXMPVMPOI-PWSUYJOCSA-N
| 281.381
| 1.516
| 0
| 10
|
CDAE
| null |
CO[C@H]1COC[C@H]1NCc1c(C)nc2scc(C)n12
| true
|
CCC1CCCC1CCC1C(C)CC2CCC(C)C21
|
c1cn2c(CNC3CCOC3)cnc2s1
| 281.381
| 74.7867
| 1.51604
| 6
| 1
|
CC[C@@H]1CN(C[C@@H]2C[C@H]2C2CCOCC2)C[C@@H]1CN
| 2,140,880,535
|
CXYUTDLJIRZXLG-OEAJRASXSA-N
| 266.429
| 1.966
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CN(C[C@@H]2C[C@H]2C2CCOCC2)C[C@@H]1CN
| true
|
CCC1CC(CC2CC2C2CCCCC2)CC1CC
|
C1CCN(CC2CC2C2CCOCC2)C1
| 266.429
| 77.9054
| 1.9658
| 3
| 1
|
COc1ccc(CNC(=O)N2C[C@H](OC)CC[C@H]2C)cn1
| 867,989,227
|
FIGPBVRXTHIAMS-DGCLKSJQSA-N
| 293.367
| 1.799
| 0
| 10
|
CDAE
| null |
COc1ccc(CNC(=O)N2C[C@H](OC)CC[C@H]2C)cn1
| true
|
CCC1CCC(CCC(C)C2CC(CC)CCC2C)CC1
|
O=C(NCc1cccnc1)N1CCCCC1
| 293.367
| 79.2237
| 1.7991
| 4
| 1
|
C[C@@H](CC(N)=S)N(C)C(=O)[C@@]12CCC[C@@H](C1)OC2
| 1,925,082,542
|
KPOIEMLRTHZXOO-KWBADKCTSA-N
| 270.398
| 1.469
| 0
| 10
|
CDAE
| null |
C[C@@H](CC(N)=S)N(C)C(=O)[C@@]12CCC[C@@H](C1)OC2
| true
|
CC(C)CC(C)C(C)C(C)C12CCCC(CC1)C2
|
C1CC2COC(C1)C2
| 270.398
| 74.2754
| 1.4687
| 3
| 1
|
Cc1ccc(F)c(C(=O)N2CCO[C@H](C)CC2)n1
| 2,253,887,414
|
VSRCZTOEWPEGTF-SNVBAGLBSA-N
| 252.289
| 1.78
| 0
| 10
|
CDAE
| null |
Cc1ccc(F)c(C(=O)N2CCO[C@H](C)CC2)n1
| true
|
CC1CCCC(C(C)C2CC(C)CCC2C)CC1
|
O=C(c1ccccn1)N1CCCOCC1
| 252.289
| 64.8665
| 1.78012
| 3
| 0
|
Cc1cnc(C(=O)Cc2ncnn2CC(C)C)cn1
| 137,126,291
|
KPERDGCFCHYTDB-UHFFFAOYSA-N
| 259.313
| 1.458
| 0
| 10
|
CDAE
| null |
Cc1cnc(C(=O)Cc2ncnn2CC(C)C)cn1
| true
|
CC(C)CC1CCCC1CC(C)C1CCC(C)CC1
|
O=C(Cc1ncn[nH]1)c1cnccn1
| 259.313
| 69.6635
| 1.45792
| 6
| 0
|
C[C@H]1NCCc2c1nnn2CC12CCC(CC1)CO2
| 2,126,972,989
|
RCCVVDLQIZQSKE-CDWSIMAYSA-N
| 262.357
| 1.444
| 0
| 10
|
CDAE
| null |
C[C@H]1NCCc2c1nnn2CC12CCC(CC1)CO2
| true
|
CC1CCCC2C(CC34CCC(CC3)CC4)CCC12
|
C1Cc2c(nnn2CC23CCC(CC2)CO3)CN1
| 262.357
| 70.7847
| 1.444
| 5
| 1
|
CCC[C@H]1CCN([C@@H](CN)c2c(C)nn(C)c2OC)C1
| 158,435,057
|
AWHCXAUOYMDDBG-STQMWFEESA-N
| 280.416
| 1.859
| 0
| 10
|
CDAE
| null |
CCC[C@H]1CCN([C@@H](CN)c2c(C)nn(C)c2OC)C1
| true
|
CCCC1CCC(C(CC)C2C(C)CC(C)C2CC)C1
|
c1n[nH]cc1CN1CCCC1
| 280.416
| 80.8804
| 1.85892
| 5
| 1
|
C[C@H](COC(F)F)OC(=O)[C@H]1CCC[C@@]1(C)N
| 2,246,670,196
|
ILHCWYVDDMRHJE-SOCHQFKDSA-N
| 251.273
| 1.675
| 0
| 10
|
CDAE
| null |
C[C@H](COC(F)F)OC(=O)[C@H]1CCC[C@@]1(C)N
| true
|
CC(C)CCC(C)CC(C)C1CCCC1(C)C
|
C1CCCC1
| 251.273
| 57.4434
| 1.6748
| 4
| 1
|
O=C(Cc1cc[nH]n1)N1CCC[C@@H](CCNCC2CC2)C1
| 1,269,709,968
|
BMSHVPFDQUJSPT-AWEZNQCLSA-N
| 290.411
| 1.581
| 0
| 10
|
CDAE
| null |
O=C(Cc1cc[nH]n1)N1CCC[C@@H](CCNCC2CC2)C1
| true
|
CC(CC1CCCC1)C1CCCC(CCCCC2CC2)C1
|
O=C(Cc1cc[nH]n1)N1CCCC(CCNCC2CC2)C1
| 290.411
| 81.8064
| 1.5805
| 3
| 2
|
O=C(COc1cccc(Cl)c1)NC[C@H]1CC[C@@H]1C(=O)O
| 2,157,404,239
|
VZELYLCKWUBOQV-SKDRFNHKSA-N
| 297.738
| 1.946
| 0
| 10
|
CDAE
| null |
O=C(COc1cccc(Cl)c1)NC[C@H]1CC[C@@H]1C(=O)O
| true
|
CC(CCC1CCCC(C)C1)CCC1CCC1C(C)C
|
O=C(COc1ccccc1)NCC1CCC1
| 297.738
| 73.8065
| 1.9458
| 3
| 2
|
CNC(=O)C[C@H](C)NC(=O)N1CCOC[C@H]1CC1CCC1
| 455,512,772
|
IKHDRYQPBNEJPT-WCQYABFASA-N
| 297.399
| 1.112
| 0
| 10
|
CDAE
| null |
CNC(=O)C[C@H](C)NC(=O)N1CCOC[C@H]1CC1CCC1
| true
|
CCC(C)CC(C)CC(C)C1CCCCC1CC1CCC1
|
C1CC(CC2COCCN2)C1
| 297.399
| 79.9484
| 1.1116
| 3
| 2
|
COC(=O)c1cc(C(=O)N2CCS[C@@H](C)[C@H]2C)c[nH]1
| 335,666,175
|
XHDLZTYYLJCZTJ-BDAKNGLRSA-N
| 282.365
| 1.767
| 0
| 10
|
CDAE
| null |
COC(=O)c1cc(C(=O)N2CCS[C@@H](C)[C@H]2C)c[nH]1
| true
|
CCC(C)C1CCC(C(C)C2CCCC(C)C2C)C1
|
O=C(c1cc[nH]c1)N1CCSCC1
| 282.365
| 74.5507
| 1.7673
| 4
| 1
|
COc1ccnc([C@H](O)[C@]2(CN)C[C@H]3CC[C@H]2C3)c1
| 2,229,567,805
|
FTNAGCKKCGXCBY-GVARAGBVSA-N
| 262.353
| 1.889
| 0
| 10
|
CDAE
| null |
COc1ccnc([C@H](O)[C@]2(CN)C[C@H]3CC[C@H]2C3)c1
| true
|
CCC1CCCC(C(C)C2(CC)CC3CCC2C3)C1
|
c1ccc(CC2CC3CCC2C3)nc1
| 262.353
| 72.6842
| 1.8887
| 4
| 2
|
CCCN[C@H]1CCN(C(=O)c2ncsc2C)C1
| 1,942,970,935
|
FNZFQLIVXXVGCV-JTQLQIEISA-N
| 253.371
| 1.666
| 0
| 10
|
CDAE
| null |
CCCN[C@H]1CCN(C(=O)c2ncsc2C)C1
| true
|
CCCCC1CCC(C(C)C2CCCC2C)C1
|
O=C(c1cscn1)N1CCCC1
| 253.371
| 69.4532
| 1.66562
| 4
| 1
|
N[C@H]1C[C@@H](CCC(=O)N2CCC[C@@]23CC[S@@](=O)C3)C1
| 2,102,242,564
|
XPMGRDSFJJVSFA-GWSNDMCOSA-N
| 284.425
| 1.018
| 0
| 10
|
CDAE
| null |
N[C@H]1C[C@@H](CCC(=O)N2CCC[C@@]23CC[S@@](=O)C3)C1
| true
|
CC1CC(CCC(C)C2CCCC23CCC(C)C3)C1
|
O=C(CCC1CCC1)N1CCCC12CCS(=O)C2
| 284.425
| 76.1048
| 1.0175
| 3
| 1
|
CO[C@H](CN(C)[C@@H]1CCCNC1=O)C1CCCC1
| 1,963,412,749
|
WDLJVKQWGVXCAK-CHWSQXEVSA-N
| 254.374
| 1.402
| 0
| 10
|
CDAE
| null |
CO[C@H](CN(C)[C@@H]1CCCNC1=O)C1CCCC1
| true
|
CCC(CC(C)C1CCCCC1C)C1CCCC1
|
O=C1NCCCC1NCCC1CCCC1
| 254.374
| 71.4167
| 1.402
| 3
| 1
|
CC[S@@](=N)(=O)N1CCC(Oc2ccncc2)CC1
| 2,315,863,526
|
CUGYEKTWTVMRGV-SFHVURJKSA-N
| 269.37
| 1.906
| 0
| 10
|
CDAE
| null |
CC[S@@](=N)(=O)N1CCC(Oc2ccncc2)CC1
| true
|
CCC(C)(C)C1CCC(CC2CCCCC2)CC1
|
c1cc(OC2CCNCC2)ccn1
| 269.37
| 70.8631
| 1.90647
| 4
| 1
|
CCC[C@H](O)CNCc1c(C2CCC2)cnn1C
| 657,358,745
|
GRVIYFRYXKCNGT-LBPRGKRZSA-N
| 251.374
| 1.938
| 0
| 10
|
CDAE
| null |
CCC[C@H](O)CNCc1c(C2CCC2)cnn1C
| true
|
CCCC(C)CCCC1C(C)CCC1C1CCC1
|
c1n[nH]cc1C1CCC1
| 251.374
| 72.4215
| 1.9382
| 4
| 2
|
COC(=O)N[C@@H](C)CNCc1ccc(OC)c(O)c1
| 2,274,580,067
|
CTIRFELYBNUCPK-VIFPVBQESA-N
| 268.313
| 1.235
| 0
| 10
|
CDAE
| null |
COC(=O)N[C@@H](C)CNCc1ccc(OC)c(O)c1
| true
|
CCC(C)CC(C)CCCC1CCC(CC)C(C)C1
|
c1ccccc1
| 268.313
| 71.3682
| 1.2349
| 5
| 3
|
c1ncc2cc(N3C[C@H]4CCNC[C@H]4C3)ccc2n1
| 2,141,325,727
|
QPPUNLVQEZZDCJ-YPMHNXCESA-N
| 254.337
| 1.676
| 0
| 10
|
CDAE
| null |
c1ncc2cc(N3C[C@H]4CCNC[C@H]4C3)ccc2n1
| true
|
C1CCC2CC(C3CC4CCCCC4C3)CCC2C1
|
c1ncc2cc(N3CC4CCNCC4C3)ccc2n1
| 254.337
| 76.2177
| 1.6755
| 4
| 1
|
O=C(NCC[C@H](O)c1ccoc1)c1cscn1
| 1,890,016,643
|
ZSOQRUMENBEUTJ-JTQLQIEISA-N
| 252.295
| 1.59
| 0
| 10
|
CDAE
| null |
O=C(NCC[C@H](O)c1ccoc1)c1cscn1
| true
|
CC(CCCC(C)C1CCCC1)C1CCCC1
|
O=C(NCCCc1ccoc1)c1cscn1
| 252.295
| 62.732
| 1.5896
| 5
| 2
|
Cc1nc(CNC[C@H]2CC(F)(F)CO2)ccc1CO
| 2,143,278,834
|
CRIHRYWUULXDFE-GFCCVEGCSA-N
| 272.295
| 1.396
| 0
| 10
|
CDAE
| null |
Cc1nc(CNC[C@H]2CC(F)(F)CO2)ccc1CO
| true
|
CCC1CCC(CCCC2CCC(C)(C)C2)CC1C
|
c1ccc(CNCC2CCCO2)nc1
| 272.295
| 65.9075
| 1.39612
| 4
| 2
|
Cc1nn(C)c(C)c1[C@](C)(O)C[C@H]1[C@@H]2COC[C@@H]21
| 2,068,612,073
|
GBFGFDSGLCENRR-NRWUCQMLSA-N
| 250.342
| 1.527
| 0
| 10
|
CDAE
| null |
Cc1nn(C)c(C)c1[C@](C)(O)C[C@H]1[C@@H]2COC[C@@H]21
| true
|
CC1CC(C)C(C(C)(C)CC2C3CCCC32)C1C
|
c1n[nH]cc1CCC1C2COCC12
| 250.342
| 68.1588
| 1.52694
| 4
| 1
|
CO[C@@H]1CC[C@](N[C@@H]2C[C@@H]3C=C[C@H]2C3)(C(=O)O)C1
| 2,325,966,544
|
XJYIFMHNWZUKTG-CYRBOEJBSA-N
| 251.326
| 1.563
| 0
| 10
|
CDAE
| null |
CO[C@@H]1CC[C@](N[C@@H]2C[C@@H]3C=C[C@H]2C3)(C(=O)O)C1
| true
|
CCC1CCC(CC2CC3CCC2C3)(C(C)C)C1
|
C1=CC2CC1CC2NC1CCCC1
| 251.326
| 67.2925
| 1.5629
| 3
| 2
|
CCc1nocc1CN1CC[C@H]1CNC(=O)[C@H](F)C(C)C
| 1,392,862,796
|
SVGRIDRBKRXLQX-GXTWGEPZSA-N
| 297.374
| 1.922
| 0
| 10
|
CDAE
| null |
CCc1nocc1CN1CC[C@H]1CNC(=O)[C@H](F)C(C)C
| true
|
CCC1CCCC1CC1CCC1CCC(C)C(C)C(C)C
|
c1nocc1CN1CCC1
| 297.374
| 77.4397
| 1.9216
| 4
| 1
|
C[C@@H](C[C@@H]1COCCN1)Oc1ccc(C(N)=O)cc1F
| 2,185,355,257
|
NGTHJDINEBCFNX-GXSJLCMTSA-N
| 282.315
| 1.07
| 0
| 10
|
CDAE
| null |
C[C@@H](C[C@@H]1COCCN1)Oc1ccc(C(N)=O)cc1F
| true
|
CC(CC1CCCCC1)CC1CCC(C(C)C)CC1C
|
c1ccc(OCCC2COCCN2)cc1
| 282.315
| 72.2346
| 1.0704
| 4
| 2
|
CNC[C@](C)(CN1CC(C)(C)[C@@H]1CO)c1ccccc1
| 2,148,967,314
|
XUCWGIXSCVKEAR-DOTOQJQBSA-N
| 276.424
| 1.866
| 0
| 10
|
CDAE
| null |
CNC[C@](C)(CN1CC(C)(C)[C@@H]1CO)c1ccccc1
| true
|
CCCC(C)(CC1CC(C)(C)C1CC)C1CCCCC1
|
c1ccc(CCN2CCC2)cc1
| 276.424
| 83.9485
| 1.8664
| 3
| 2
|
CCC(CC)CC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2CCCO2)C1
| 1,454,362,780
|
FYZPZERJXZARNF-MJBXVCDLSA-N
| 296.411
| 1.755
| 0
| 10
|
CDAE
| null |
CCC(CC)CC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2CCCO2)C1
| true
|
CCC(CC)CC(C)CC1CC(CC(C)C2CCCC2)C1
|
O=C(NC1CCC1)C1CCCO1
| 296.411
| 80.7584
| 1.7551
| 3
| 2
|
CN(c1cc(N)[nH]c(=N)n1)[C@@H]1CC[C@@]2(CCCOC2)C1
| 2,185,120,705
|
JVGCIRLORIYPLU-YGRLFVJLSA-N
| 277.372
| 1.257
| 0
| 10
|
CDAE
| null |
CN(c1cc(N)[nH]c(=N)n1)[C@@H]1CC[C@@]2(CCCOC2)C1
| true
|
CC1CC(C)CC(C(C)C2CCC3(CCCCC3)C2)C1
|
N=c1nc(NC2CCC3(CCCOC3)C2)cc[nH]1
| 277.372
| 77.3828
| 1.25687
| 5
| 3
|
CC(C)(C(=O)N1CCC2(CC1)OCCO2)c1nccs1
| 900,110,908
|
YLPSMIDGHZEJGD-UHFFFAOYSA-N
| 296.392
| 1.786
| 0
| 10
|
CDAE
| null |
CC(C)(C(=O)N1CCC2(CC1)OCCO2)c1nccs1
| true
|
CC(C1CCC2(CCCC2)CC1)C(C)(C)C1CCCC1
|
O=C(Cc1nccs1)N1CCC2(CC1)OCCO2
| 296.392
| 75.589
| 1.7862
| 5
| 0
|
CONCCC(=O)Nc1ccc(C(=O)O)c(F)c1
| 2,040,591,157
|
UHROZHBNSLCOKJ-UHFFFAOYSA-N
| 256.233
| 1.004
| 0
| 10
|
CDAE
| null |
CONCCC(=O)Nc1ccc(C(=O)O)c(F)c1
| true
|
CCCCCC(C)CC1CCC(C(C)C)C(C)C1
|
c1ccccc1
| 256.233
| 61.6177
| 1.0035
| 4
| 3
|
O=C(O)C1[C@@H]2CC(NC3CC(C4CCOCC4)C3)C[C@@H]12
| 2,169,238,019
|
MBTTXYZQNOPOLE-SMJZJUTESA-N
| 279.38
| 1.89
| 0
| 10
|
CDAE
| null |
O=C(O)C1[C@@H]2CC(NC3CC(C4CCOCC4)C3)C[C@@H]12
| true
|
CC(C)C1C2CC(CC3CC(C4CCCCC4)C3)CC21
|
C1CC(C2CC(NC3CC4CC4C3)C2)CCO1
| 279.38
| 74.3185
| 1.8904
| 3
| 2
|
CN[C@](CSCC1CC(C)C1)(C(N)=O)[C@@H]1C[C@H]1C
| 2,328,008,959
|
FXXOFBQKSFSEIE-YVUPYPSGSA-N
| 270.442
| 1.865
| 0
| 10
|
CDAE
| null |
CN[C@](CSCC1CC(C)C1)(C(N)=O)[C@@H]1C[C@H]1C
| true
|
CCC(CCCC1CC(C)C1)(C(C)C)C1CC1C
|
C1CC(CSCCC2CC2)C1
| 270.442
| 77.4691
| 1.8652
| 3
| 2
|
CCNC[C@H](C)N(C)[C@H](C)C(=O)N1CCCCCC1
| 714,582,594
|
HLELLGJEJCGBIF-UONOGXRCSA-N
| 269.433
| 1.707
| 0
| 10
|
CDAE
| null |
CCNC[C@H](C)N(C)[C@H](C)C(=O)N1CCCCCC1
| true
|
CCCCC(C)C(C)C(C)C(C)C1CCCCCC1
|
C1CCCNCC1
| 269.433
| 80.2787
| 1.7073
| 3
| 1
|
CC1(C)C[C@@](O)(c2ccn(C[C@H]3CCOC3)n2)CCN1
| 2,286,486,181
|
UKBQJLPFZPSYBB-IUODEOHRSA-N
| 279.384
| 1.269
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@@](O)(c2ccn(C[C@H]3CCOC3)n2)CCN1
| true
|
CC1(C)CCCC(C)(C2CCC(CC3CCCC3)C2)C1
|
c1cn(CC2CCOC2)nc1C1CCNCC1
| 279.384
| 76.3655
| 1.2692
| 5
| 2
|
O=C(NCc1cc(C(=O)O)co1)NCC1(CCF)CC1
| 2,195,090,256
|
SZIJSQIYGVXVPC-UHFFFAOYSA-N
| 284.287
| 1.917
| 0
| 10
|
CDAE
| null |
O=C(NCc1cc(C(=O)O)co1)NCC1(CCF)CC1
| true
|
CCCC1(CCC(C)CCC2CCC(C(C)C)C2)CC1
|
O=C(NCc1ccco1)NCC1CC1
| 284.287
| 68.1647
| 1.9168
| 3
| 3
|
C/C=C\C[C@@H]1NC(=O)N(CC[S@](=O)C(C)(C)C)C1=O
| 761,269,899
|
BRNLEMDRQDAPOH-YVTGRMNLSA-N
| 286.397
| 1.42
| 0
| 10
|
CDAE
| null |
C/C=C\C[C@@H]1NC(=O)N(CC[S@](=O)C(C)(C)C)C1=O
| true
|
CCCCC1CC(C)C(CCC(C)C(C)(C)C)C1C
|
O=C1CNC(=O)N1
| 286.397
| 76.2261
| 1.4202
| 3
| 1
|
C[C@]1(O)C[C@H]2C[C@H]1C[C@@H]2NC(=O)[C@H]1C[C@@]12CCCOC2
| 2,198,123,768
|
PJVYVXTUIOPPPT-BEKRQIFDSA-N
| 279.38
| 1.469
| 0
| 10
|
CDAE
| null |
C[C@]1(O)C[C@H]2C[C@H]1C[C@@H]2NC(=O)[C@H]1C[C@@]12CCCOC2
| true
|
CC(CC1CC2CC1CC2(C)C)C1CC12CCCCC2
|
O=C(NC1CC2CCC1C2)C1CC12CCCOC2
| 279.38
| 73.9785
| 1.4688
| 3
| 2
|
CO[C@H](C(=O)NC/C=C/CNC(=O)[C@H]1CC12CC2)C(C)C
| 1,738,560,889
|
CQJWUZBJGDNCEY-DRHCNIFCSA-N
| 294.395
| 1.246
| 0
| 10
|
CDAE
| null |
CO[C@H](C(=O)NC/C=C/CNC(=O)[C@H]1CC12CC2)C(C)C
| true
|
CCC(C(C)C)C(C)CCCCCCC(C)C1CC12CC2
|
C1CC12CC2
| 294.395
| 80.5684
| 1.2461
| 3
| 2
|
C[C@H]([C@H]1C[C@@H]2CCO[C@@H]21)N(C)CC(=O)NCC1CC1
| 2,333,156,585
|
QRBXVEWJMNKOEL-ZRQNBYAXSA-N
| 266.385
| 1.258
| 0
| 10
|
CDAE
| null |
C[C@H]([C@H]1C[C@@H]2CCO[C@@H]21)N(C)CC(=O)NCC1CC1
| true
|
CC(CCC1CC1)CC(C)C(C)C1CC2CCCC21
|
O=C(CNCC1CC2CCOC21)NCC1CC1
| 266.385
| 73.7797
| 1.2579
| 3
| 1
|
COCc1cc([C@]2(O)C[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]32)ccn1
| 2,226,241,566
|
ORQZELLPDAODAC-KJWHEZOQSA-N
| 261.321
| 1.613
| 0
| 10
|
CDAE
| null |
COCc1cc([C@]2(O)C[C@H]3[C@@H]2[C@H]2CC[C@H]3O2)ccn1
| false
|
CCCC1CCCC(C2(C)CC3C4CCC(C4)C32)C1
|
c1cc(C2CC3C4CCC(O4)C23)ccn1
| 261.321
| 68.3388
| 1.6129
| 4
| 1
|
C[C@@H](CN[C@]1(C(=O)O)CNCC1(C)C)C(F)(F)F
| 2,324,698,979
|
GGFUSOKBMRGIQC-XVKPBYJWSA-N
| 268.279
| 1.227
| 0
| 10
|
CDAE
| null |
C[C@@H](CN[C@]1(C(=O)O)CNCC1(C)C)C(F)(F)F
| true
|
CC(CCC1(C(C)C)CCCC1(C)C)C(C)(C)C
|
C1CCNC1
| 268.279
| 60.2392
| 1.2272
| 3
| 3
|
O=S1(=O)CC(CN2CC[C@H](C3CCCCC3)C2)C1
| 2,027,043,654
|
MJMWHTALQQHSDE-AWEZNQCLSA-N
| 271.426
| 1.933
| 0
| 10
|
CDAE
| null |
O=S1(=O)CC(CN2CC[C@H](C3CCCCC3)C2)C1
| true
|
CC1(C)CC(CC2CCC(C3CCCCC3)C2)C1
|
O=S1(=O)CC(CN2CCC(C3CCCCC3)C2)C1
| 271.426
| 73.2658
| 1.9332
| 3
| 0
|
COCCCC(=O)NC1CN(C(=O)[C@@H](C)CC(C)(C)C)C1
| 1,737,983,601
|
YLXDJVSESASUKE-LBPRGKRZSA-N
| 298.427
| 1.812
| 0
| 10
|
CDAE
| null |
COCCCC(=O)NC1CN(C(=O)[C@@H](C)CC(C)(C)C)C1
| true
|
CCCCCC(C)CC1CC(C(C)C(C)CC(C)(C)C)C1
|
C1CNC1
| 298.427
| 82.8567
| 1.8123
| 3
| 1
|
C[C@@H]1C[C@H](CN2C[C@H]3COC[C@@H](C2)C3(F)F)CCN1
| 2,231,307,695
|
CNBWTOPNXCEMQO-LPWJVIDDSA-N
| 274.355
| 1.588
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H](CN2C[C@H]3COC[C@@H](C2)C3(F)F)CCN1
| true
|
CC1CCCC(CC2CC3CCCC(C2)C3(C)C)C1
|
C1CC(CN2CC3COCC(C3)C2)CCN1
| 274.355
| 69.3747
| 1.588
| 3
| 1
|
NC[C@H]1CCC2(CCC2)CN1c1ccc(C(N)=O)cn1
| 2,152,061,101
|
NRGXSVUGZCFUMQ-GFCCVEGCSA-N
| 274.368
| 1.278
| 0
| 10
|
CDAE
| null |
NC[C@H]1CCC2(CCC2)CN1c1ccc(C(N)=O)cn1
| true
|
CCC1CCC2(CCC2)CC1C1CCC(C(C)C)CC1
|
c1ccc(N2CCCC3(CCC3)C2)nc1
| 274.368
| 78.4613
| 1.2783
| 4
| 2
|
COc1ccc(CC(=N)NOCc2ccn(C)n2)cc1
| 778,592,830
|
RRSSRTYKGAJMDU-UHFFFAOYSA-N
| 274.324
| 1.67
| 0
| 10
|
CDAE
| null |
COc1ccc(CC(=N)NOCc2ccn(C)n2)cc1
| true
|
CCC1CCC(CC(C)CCCC2CCC(C)C2)CC1
|
N=C(Cc1ccccc1)NOCc1cc[nH]n1
| 274.324
| 75.5574
| 1.66987
| 5
| 2
|
CC(C)(C)C1CC(N)(C(=O)NCC[C@@H]2COCCO2)C1
| 1,970,434,471
|
GYXFJVXKEOYXSG-MQYJIDSJSA-N
| 284.4
| 1.062
| 0
| 10
|
CDAE
| null |
CC(C)(C)C1CC(N)(C(=O)NCC[C@@H]2COCCO2)C1
| true
|
CC(CCCC1CCCCC1)C1(C)CC(C(C)(C)C)C1
|
O=C(NCCC1COCCO1)C1CCC1
| 284.4
| 77.2831
| 1.0617
| 4
| 2
|
CCc1cccc([C@@H](COCCOCCOC)NN)c1
| 2,184,070,372
|
HIBONKRHCGCFCP-OAHLLOKOSA-N
| 282.384
| 1.433
| 0
| 10
|
CDAE
| null |
CCc1cccc([C@@H](COCCOCCOC)NN)c1
| true
|
CCCCCCCCCC(CC)C1CCCC(CC)C1
|
c1ccccc1
| 282.384
| 79.3981
| 1.433
| 5
| 2
|
CCNc1ccc(S(=O)(=O)N[C@@H]2COC[C@H]2C)cc1
| 699,846,614
|
ZISRBKIURNMFPI-ZWNOBZJWSA-N
| 284.381
| 1.432
| 0
| 10
|
CDAE
| null |
CCNc1ccc(S(=O)(=O)N[C@@H]2COC[C@H]2C)cc1
| true
|
CCCC1CCC(C(C)(C)CC2CCCC2C)CC1
|
O=S(=O)(NC1CCOC1)c1ccccc1
| 284.381
| 74.6982
| 1.4316
| 4
| 2
|
O=C(NCCCc1cnoc1)[C@@]1(CCF)CCCN1
| 2,137,461,419
|
RPTQVFVLMYEGDZ-ZDUSSCGKSA-N
| 269.32
| 1.205
| 0
| 10
|
CDAE
| null |
O=C(NCCCc1cnoc1)[C@@]1(CCF)CCCN1
| true
|
CCCC1(C(C)CCCCC2CCCC2)CCCC1
|
O=C(NCCCc1cnoc1)C1CCCN1
| 269.32
| 68.3934
| 1.2052
| 4
| 2
|
CC(C)CC1(NC(=O)NC[C@@H]2CCO[C@H]2C(=O)O)CC1
| 715,577,040
|
YSMQGTBJPQXWPO-WDEREUQCSA-N
| 284.356
| 1.354
| 0
| 10
|
CDAE
| null |
CC(C)CC1(NC(=O)NC[C@@H]2CCO[C@H]2C(=O)O)CC1
| true
|
CC(C)CC1(CC(C)CCC2CCCC2C(C)C)CC1
|
O=C(NCC1CCOC1)NC1CC1
| 284.356
| 73.4372
| 1.354
| 3
| 3
|
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