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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1ccc([C@]2(OCCN)COC[C@H]2C)nc1C
| 2,262,831,940
|
WPEGRMSTBHJDTK-RISCZKNCSA-N
| 250.342
| 1.535
| 0
| 10
|
CDAE
| null |
Cc1ccc([C@]2(OCCN)COC[C@H]2C)nc1C
| true
|
CCCCC1(C2CCC(C)C(C)C2)CCCC1C
|
c1ccc(C2CCOC2)nc1
| 250.342
| 70.3784
| 1.53534
| 4
| 1
|
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NS(=O)(=O)C[C@@H](C)CN
| 2,110,040,097
|
FYFILGYGVHPILQ-RQJABVFESA-N
| 290.473
| 1.961
| 0
| 10
|
CDAE
| null |
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NS(=O)(=O)C[C@@H](C)CN
| true
|
CCC(C)CC(C)(C)CC1CC(C)CCC1C(C)C
|
C1CCCCC1
| 290.473
| 80.2719
| 1.9614
| 3
| 2
|
C[C@@](N)(C[C@H]1CC2CCC1CC2)C1CS(=O)(=O)C1
| 2,029,449,042
|
BRXKSPVALBGWMU-UAKHECDHSA-N
| 271.426
| 1.965
| 0
| 10
|
CDAE
| null |
C[C@@](N)(C[C@H]1CC2CCC1CC2)C1CS(=O)(=O)C1
| true
|
CC1(C)CC(C(C)(C)CC2CC3CCC2CC3)C1
|
O=S1(=O)CC(CCC2CC3CCC2CC3)C1
| 271.426
| 72.9082
| 1.9648
| 3
| 1
|
CC[C@@H](CNC(=O)CCC1(C)CC1)NC(=O)c1nc[nH]n1
| 1,375,222,358
|
YKBCZSPLFFNXNS-JTQLQIEISA-N
| 293.371
| 1.01
| 0
| 10
|
CDAE
| null |
CC[C@@H](CNC(=O)CCC1(C)CC1)NC(=O)c1nc[nH]n1
| true
|
CCC(CCC(C)CCC1(C)CC1)CC(C)C1CCCC1
|
O=C(CCC1CC1)NCCNC(=O)c1nc[nH]n1
| 293.371
| 77.5126
| 1.0096
| 4
| 3
|
CCN[C@@H](C)[C@@H]1CCCN1Cc1nc(C)n(C)n1
| 2,220,973,554
|
DWWPKTWYFBKSFW-JQWIXIFHSA-N
| 251.378
| 1.086
| 0
| 10
|
CDAE
| null |
CCN[C@@H](C)[C@@H]1CCCN1Cc1nc(C)n(C)n1
| true
|
CCCC(C)C1CCCC1CC1CC(C)C(C)C1
|
c1nc(CN2CCCC2)n[nH]1
| 251.378
| 72.3107
| 1.08592
| 5
| 1
|
CC[C@H]1CNCCN1S(=O)(=O)c1ccc(Cl)nc1
| 2,044,426,629
|
UZNPDTXNIXJRBM-VIFPVBQESA-N
| 289.788
| 1.108
| 0
| 10
|
CDAE
| null |
CC[C@H]1CNCCN1S(=O)(=O)c1ccc(Cl)nc1
| true
|
CCC1CCCCC1C(C)(C)C1CCC(C)CC1
|
O=S(=O)(c1cccnc1)N1CCNCC1
| 289.788
| 70.0875
| 1.1075
| 4
| 1
|
CCCO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@H]1C[C@@]1(C)C(F)F
| 2,120,921,229
|
PTRHIRIJYMRXNO-MIZYBKAJSA-N
| 297.367
| 1.212
| 0
| 10
|
CDAE
| null |
CCCO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@H]1C[C@@]1(C)C(F)F
| true
|
CCCCC1CC(C)(C)CC1CC1CC1(C)C(C)C
|
O=S1(=O)CCC(NC2CC2)C1
| 297.367
| 68.1245
| 1.2119
| 4
| 1
|
CCc1nn(C)c(CNC[C@@H]2C[C@@H]2CN)c1Cl
| 2,217,391,921
|
HTFVFPCXYIEGJH-BDAKNGLRSA-N
| 256.781
| 1.32
| 0
| 10
|
CDAE
| null |
CCc1nn(C)c(CNC[C@@H]2C[C@@H]2CN)c1Cl
| true
|
CCC1CC1CCCC1C(C)CC(CC)C1C
|
c1cc(CNCC2CC2)[nH]n1
| 256.781
| 69.9541
| 1.3203
| 4
| 2
|
COC[C@@H]1C[C@H]1C(=O)N(C)[C@H](C)CNCC(C)C
| 2,069,632,170
|
XVADHRFUTLUESV-FRRDWIJNSA-N
| 256.39
| 1.361
| 0
| 10
|
CDAE
| null |
COC[C@@H]1C[C@H]1C(=O)N(C)[C@H](C)CNCC(C)C
| true
|
CCCC1CC1C(C)C(C)C(C)CCCC(C)C
|
C1CC1
| 256.39
| 73.4127
| 1.3614
| 3
| 1
|
O=S1(=NCCN=c2[nH]c3ncccc3s2)CCCC1
| 2,131,114,280
|
LKHZBRWAHGDCDK-UHFFFAOYSA-N
| 296.421
| 1.787
| 0
| 10
|
CDAE
| null |
O=S1(=NCCN=c2[nH]c3ncccc3s2)CCCC1
| true
|
CC1(CCCCC2CC3CCCCC3C2)CCCC1
|
O=S1(=NCCN=c2[nH]c3ncccc3s2)CCCC1
| 296.421
| 78.8061
| 1.7869
| 5
| 1
|
Cc1nc([C@@H](OCCN)C2(C)CCOCC2)ns1
| 2,262,376,622
|
RAWICIZCCHMGOC-SNVBAGLBSA-N
| 271.386
| 1.68
| 0
| 10
|
CDAE
| null |
Cc1nc([C@@H](OCCN)C2(C)CCOCC2)ns1
| true
|
CCCCC(C1CCC(C)C1)C1(C)CCCCC1
|
c1nc(CC2CCOCC2)ns1
| 271.386
| 70.5534
| 1.67962
| 6
| 1
|
CC(C)([C@@H](NN)c1nc(C2CC2)cs1)S(C)(=O)=O
| 2,031,586,084
|
DLLINTXIFYFEKI-VIFPVBQESA-N
| 289.426
| 1.348
| 0
| 10
|
CDAE
| null |
CC(C)([C@@H](NN)c1nc(C2CC2)cs1)S(C)(=O)=O
| true
|
CCC(C1CCC(C2CC2)C1)C(C)(C)C(C)(C)C
|
c1nc(C2CC2)cs1
| 289.426
| 73.0759
| 1.3481
| 6
| 2
|
CCc1ccc(N)cc1OC(=O)N1CC[C@@H](O)C1
| 2,074,122,809
|
KIKXQSUJTQPTDA-LLVKDONJSA-N
| 250.298
| 1.397
| 0
| 10
|
CDAE
| null |
CCc1ccc(N)cc1OC(=O)N1CC[C@@H](O)C1
| true
|
CCC1CCC(C)CC1CC(C)C1CCC(C)C1
|
O=C(Oc1ccccc1)N1CCCC1
| 250.298
| 68.4532
| 1.3966
| 4
| 2
|
CO[C@H](CN1[C@@H](C)CCS1(=O)=O)c1ccccc1
| 2,075,141,672
|
ZAMJKZAPMWXNKT-WCQYABFASA-N
| 269.366
| 1.798
| 0
| 10
|
CDAE
| null |
CO[C@H](CN1[C@@H](C)CCS1(=O)=O)c1ccccc1
| true
|
CCC(CC1C(C)CCC1(C)C)C1CCCCC1
|
O=S1(=O)CCCN1CCc1ccccc1
| 269.366
| 70.7638
| 1.7981
| 3
| 0
|
COCCC[S@@](=N)(=O)CC1(OC)CCOCC1
| 2,247,006,202
|
DCSIGURTAAQHNB-QGZVFWFLSA-N
| 265.375
| 1.265
| 0
| 10
|
CDAE
| null |
COCCC[S@@](=N)(=O)CC1(OC)CCOCC1
| true
|
CCCCCC(C)(C)CC1(CC)CCCCC1
|
C1CCOCC1
| 265.375
| 66.8821
| 1.26527
| 5
| 1
|
COc1nccc([C@@H](O)[C@@H]2OC[C@@H]3CCCC[C@@H]32)n1
| 2,334,247,142
|
DDSPVOMGCMBEQU-YRRQLQLVSA-N
| 264.325
| 1.724
| 0
| 10
|
CDAE
| null |
COc1nccc([C@@H](O)[C@@H]2OC[C@@H]3CCCC[C@@H]32)n1
| true
|
CCC1CCCC(C(C)C2CCC3CCCCC32)C1
|
c1cc(CC2OCC3CCCCC32)ncn1
| 264.325
| 68.7318
| 1.7238
| 5
| 1
|
C[C@H](CCc1nccs1)N=c1[nH]nc(C(=O)O)s1
| 2,062,471,563
|
AGXVYTULSLHOLN-ZCFIWIBFSA-N
| 284.366
| 1.548
| 0
| 10
|
CDAE
| null |
C[C@H](CCc1nccs1)N=c1[nH]nc(C(=O)O)s1
| true
|
CC(CCC1CCCC1)CC1CCC(C(C)C)C1
|
c1csc(CCCN=c2[nH]ncs2)n1
| 284.366
| 68.884
| 1.5479
| 6
| 2
|
Cc1ccc(F)c([C@@H](N)[C@]2(O)COC3(CCC3)C2)n1
| 2,229,630,219
|
QYPHNMNJJLPCPC-TZMCWYRMSA-N
| 266.316
| 1.603
| 0
| 10
|
CDAE
| null |
Cc1ccc(F)c([C@@H](N)[C@]2(O)COC3(CCC3)C2)n1
| true
|
CC1CCC(C)C(C(C)C2(C)CCC3(CCC3)C2)C1
|
c1ccc(CC2COC3(CCC3)C2)nc1
| 266.316
| 67.9612
| 1.60302
| 4
| 2
|
CN(CC(=O)[C@@H]1CC1(F)F)[C@H]1CCOC[C@@H]1F
| 2,307,104,322
|
SZKLJMYKOYSDHI-CIUDSAMLSA-N
| 251.248
| 1.27
| 0
| 10
|
CDAE
| null |
CN(CC(=O)[C@@H]1CC1(F)F)[C@H]1CCOC[C@@H]1F
| true
|
CC1CCCCC1C(C)CC(C)C1CC1(C)C
|
O=C(CNC1CCOCC1)C1CC1
| 251.248
| 54.811
| 1.2695
| 3
| 0
|
COC1CC(CN(C)[C@H](CN)[C@@H]2CCCSC2)C1
| 703,312,091
|
CVSQENVFBRAMJD-FKZOYECMSA-N
| 272.458
| 1.814
| 0
| 10
|
CDAE
| null |
COC1CC(CN(C)[C@H](CN)[C@@H]2CCCSC2)C1
| true
|
CCC1CC(CC(C)C(CC)C2CCCCC2)C1
|
C1CC(CNCC2CCCSC2)C1
| 272.458
| 79.0424
| 1.8137
| 4
| 1
|
CCC(C)(C)OCCNC(=O)C1=C[S@@](=O)CCC1
| 1,570,150,474
|
GXHLMUXRDKLPSS-SFHVURJKSA-N
| 273.398
| 1.734
| 0
| 10
|
CDAE
| null |
CCC(C)(C)OCCNC(=O)C1=C[S@@](=O)CCC1
| true
|
CCC(C)(C)CCCCC(C)C1CCCC(C)C1
|
O=S1C=CCCC1
| 273.398
| 73.6581
| 1.7342
| 3
| 1
|
Cc1cc(CNC(=O)NCC[C@@H]2CC(=O)N(C)C2)ccn1
| 922,667,513
|
NJKQPWJVHZUSGE-CYBMUJFWSA-N
| 290.367
| 1.058
| 0
| 10
|
CDAE
| null |
Cc1cc(CNC(=O)NCC[C@@H]2CC(=O)N(C)C2)ccn1
| true
|
CC(CCCC1CC(C)C(C)C1)CCC1CCCC(C)C1
|
O=C1CC(CCNC(=O)NCc2ccncc2)CN1
| 290.367
| 79.5734
| 1.05762
| 3
| 2
|
O=C(NCCC(F)F)N[C@H]1CCCCC[C@H]1C(=O)O
| 311,889,926
|
ZSZBSYFOLGTAAP-BDAKNGLRSA-N
| 278.299
| 1.974
| 0
| 10
|
CDAE
| null |
O=C(NCCC(F)F)N[C@H]1CCCCC[C@H]1C(=O)O
| true
|
CC(C)CCCC(C)CC1CCCCCC1C(C)C
|
C1CCCCCC1
| 278.299
| 65.1542
| 1.9743
| 2
| 3
|
C[C@@H]1CN(C[C@@H]2[C@H]3CCOC[C@H]32)C[C@@]1(C)C(=O)O
| 2,308,264,550
|
RTMGNNQBDCXSSC-CBLPJQPBSA-N
| 253.342
| 1.312
| 0
| 10
|
CDAE
| null |
C[C@@H]1CN(C[C@@H]2[C@H]3CCOC[C@H]32)C[C@@]1(C)C(=O)O
| true
|
CC(C)C1(C)CC(CC2C3CCCCC32)CC1C
|
C1CCN(CC2C3CCOCC32)C1
| 253.342
| 67.2528
| 1.3115
| 3
| 1
|
c1nc(CN[C@@H]2CCN3CC[C@H]2C3)c2n1CCCC2
| 2,228,660,908
|
GQXSIDAZVBADJX-QWHCGFSZSA-N
| 260.385
| 1.403
| 0
| 10
|
CDAE
| null |
c1nc(CN[C@@H]2CCN3CC[C@H]2C3)c2n1CCCC2
| true
|
C1CCC2C(C1)CCC2CCC1CCC2CCC1C2
|
c1nc(CNC2CCN3CCC2C3)c2n1CCCC2
| 260.385
| 74.9567
| 1.4032
| 4
| 1
|
C[C@H]1CCc2c(nc([C@@H]3OCCOC3(C)C)[nH]c2=N)C1
| 2,197,277,387
|
JDWGKNKYUAVOEA-CABZTGNLSA-N
| 277.368
| 1.88
| 0
| 10
|
CDAE
| null |
C[C@H]1CCc2c(nc([C@@H]3OCCOC3(C)C)[nH]c2=N)C1
| true
|
CC1CCC2C(C)CC(C3CCCCC3(C)C)CC2C1
|
N=c1[nH]c(C2COCCO2)nc2c1CCCC2
| 277.368
| 74.3554
| 1.88047
| 4
| 2
|
COCCn1ccnc1[C@H](O)[C@H](N)C[C@@H]1CC[C@@H](F)C1
| 2,150,326,411
|
HEFOIKXGEYPAJC-FDYHWXHSSA-N
| 285.363
| 1.419
| 0
| 10
|
CDAE
| null |
COCCn1ccnc1[C@H](O)[C@H](N)C[C@@H]1CC[C@@H](F)C1
| true
|
CCCCC1CCCC1C(C)C(C)CC1CCC(C)C1
|
c1c[nH]c(CCCC2CCCC2)n1
| 285.363
| 73.8922
| 1.4185
| 5
| 2
|
Cc1cnc(CN)nc1Sc1nc(C)c2n1CCC2
| 2,120,397,790
|
NRDHPSUSLKHXRF-UHFFFAOYSA-N
| 275.381
| 1.846
| 0
| 10
|
CDAE
| null |
Cc1cnc(CN)nc1Sc1nc(C)c2n1CCC2
| true
|
CCC1CCC(C)C(CC2CC(C)C3CCCC23)C1
|
c1cc(Sc2ncc3n2CCC3)ncn1
| 275.381
| 74.0684
| 1.84604
| 6
| 1
|
C[C@](O)(CN1CCC[C@@H]1CS(C)(=O)=O)c1ccccc1
| 2,143,445,987
|
QKLIPMGUOGUOKR-CABCVRRESA-N
| 297.42
| 1.403
| 0
| 10
|
CDAE
| null |
C[C@](O)(CN1CCC[C@@H]1CS(C)(=O)=O)c1ccccc1
| true
|
CC(C)(C)CC1CCCC1CC(C)(C)C1CCCCC1
|
c1ccc(CCN2CCCC2)cc1
| 297.42
| 80.3186
| 1.4031
| 4
| 1
|
CCC[C@@H](C)CS(=O)(=O)N1C[C@@H](C)C(=O)[C@H](C)C1
| 657,114,795
|
ALMHJWIPYSWXAW-IJLUTSLNSA-N
| 275.414
| 1.909
| 0
| 10
|
CDAE
| null |
CCC[C@@H](C)CS(=O)(=O)N1C[C@@H](C)C(=O)[C@H](C)C1
| true
|
CCCC(C)CC(C)(C)C1CC(C)C(C)C(C)C1
|
O=C1CCNCC1
| 275.414
| 72.7668
| 1.9093
| 3
| 0
|
CCN[C@@H](C[C@@H](C(=O)OCC)N1CCCO1)C(C)(C)C
| 2,172,646,939
|
OKMJQWPSWQKBHR-STQMWFEESA-N
| 286.416
| 1.97
| 0
| 10
|
CDAE
| null |
CCN[C@@H](C[C@@H](C(=O)OCC)N1CCCO1)C(C)(C)C
| true
|
CCCC(C)C(CC(CCC)C(C)(C)C)C1CCCC1
|
C1CNOC1
| 286.416
| 79.2327
| 1.9697
| 5
| 1
|
CC[C@@]1(C)C[C@@H](N(C)C2(CN)CCN(C)CC2)CO1
| 2,132,816,104
|
IDGWQGKYBHVJRM-KGLIPLIRSA-N
| 269.433
| 1.299
| 0
| 10
|
CDAE
| null |
CC[C@@]1(C)C[C@@H](N(C)C2(CN)CCN(C)CC2)CO1
| true
|
CCC1(C)CCC(C(C)C2(CC)CCC(C)CC2)C1
|
C1CC(NC2CCOC2)CCN1
| 269.433
| 79.3324
| 1.2989
| 4
| 1
|
CCCN[C@@H](c1csnc1OC)c1cn(C)nc1OC
| 2,167,904,407
|
FGPHZDGJIJCYIR-LLVKDONJSA-N
| 296.396
| 1.983
| 0
| 10
|
CDAE
| null |
CCCN[C@@H](c1csnc1OC)c1cn(C)nc1OC
| true
|
CCCCC(C1CCCC1CC)C1CC(C)CC1CC
|
c1n[nH]cc1Cc1cnsc1
| 296.396
| 78.5627
| 1.9828
| 7
| 1
|
CC[C@@H]1CCOC[C@@]1(NCC[C@H](C)OC)C(=O)O
| 2,326,453,677
|
HVTSBSHOQWEOIY-LOWVWBTDSA-N
| 259.346
| 1.271
| 0
| 10
|
CDAE
| null |
CC[C@@H]1CCOC[C@@]1(NCC[C@H](C)OC)C(=O)O
| true
|
CCC(C)CCCC1(C(C)C)CCCCC1CC
|
C1CCOCC1
| 259.346
| 68.6745
| 1.2709
| 4
| 2
|
CC1(C)CCN(C[C@@H](N)Cc2cnc[nH]2)CCS1
| 2,028,077,290
|
HAZQDJACNSMVOF-NSHDSACASA-N
| 268.43
| 1.497
| 0
| 10
|
CDAE
| null |
CC1(C)CCN(C[C@@H](N)Cc2cnc[nH]2)CCS1
| true
|
CC(CC1CCCC1)CC1CCCC(C)(C)CC1
|
c1ncc(CCCN2CCCSCC2)[nH]1
| 268.43
| 77.8611
| 1.497
| 4
| 2
|
O=C(N[C@@H](CO)[C@H]1CCCOC1)c1ocnc1C(F)F
| 1,773,930,903
|
YXPQCFIDFNVPLP-YUMQZZPRSA-N
| 290.266
| 1.13
| 0
| 10
|
CDAE
| null |
O=C(N[C@@H](CO)[C@H]1CCCOC1)c1ocnc1C(F)F
| true
|
CCC(CC(C)C1CCCC1C(C)C)C1CCCCC1
|
O=C(NCC1CCCOC1)c1cnco1
| 290.266
| 63.343
| 1.1295
| 5
| 2
|
CC(C)n1nccc1CN[C@H](CO)C[C@@H]1CCOC1
| 1,964,077,475
|
AVUZNIJQLPDSDJ-STQMWFEESA-N
| 267.373
| 1.341
| 0
| 10
|
CDAE
| null |
CC(C)n1nccc1CN[C@H](CO)C[C@@H]1CCOC1
| true
|
CCC(CCC1CCCC1C(C)C)CC1CCCC1
|
c1cc(CNCCC2CCOC2)[nH]n1
| 267.373
| 73.8685
| 1.3411
| 5
| 2
|
CCn1ccnc1CN(C)c1nc(OC)sc1CNC
| 1,913,355,706
|
OEDUSVBFFMFIPW-UHFFFAOYSA-N
| 295.412
| 1.724
| 0
| 10
|
CDAE
| null |
CCn1ccnc1CN(C)c1nc(OC)sc1CNC
| true
|
CCCC1CC(CC)CC1C(C)CC1CCCC1CC
|
c1c[nH]c(CNc2cscn2)n1
| 295.412
| 81.4377
| 1.7239
| 7
| 1
|
CC(C)CC[C@H](NC(=O)[C@@H]1C[C@@H]2CC[C@H](C1)N2)C(=O)O
| 2,181,712,312
|
ULFCGPYWBVUXFN-RNJOBUHISA-N
| 282.384
| 1.523
| 0
| 10
|
CDAE
| null |
CC(C)CC[C@H](NC(=O)[C@H]1C[C@H]2CC[C@@H](C1)N2)C(=O)O
| false
|
CC(C)CCC(CC(C)C1CC2CCC(C2)C1)C(C)C
|
C1CC2CCC(C1)N2
| 282.384
| 76.3082
| 1.5226
| 3
| 3
|
C[C@]1([C@@H](O)[C@]2(CN)CCCC(F)(F)C2)CCNC1
| 2,078,845,173
|
DEZSJMJUDBCDKI-GRYCIOLGSA-N
| 262.344
| 1.501
| 0
| 10
|
CDAE
| null |
C[C@]1([C@@H](O)[C@]2(CN)CCCC(F)(F)C2)CCNC1
| true
|
CCC1(C(C)C2(C)CCCC2)CCCC(C)(C)C1
|
C1CCC(CC2CCNC2)CC1
| 262.344
| 66.5029
| 1.5013
| 3
| 3
|
OCC1CN(C[C@H]2CCCCCCC(F)(F)[C@H]2O)C1
| 2,096,675,145
|
CEUMRFJPRIURPG-OLZOCXBDSA-N
| 277.355
| 1.877
| 0
| 10
|
CDAE
| null |
OCC1CN(C[C@H]2CCCCCCC(F)(F)[C@H]2O)C1
| true
|
CCC1CC(CC2CCCCCCC(C)(C)C2C)C1
|
C1CCCCC(CN2CCC2)CCC1
| 277.355
| 69.1616
| 1.8771
| 3
| 2
|
Cc1cncc(CCN(C)[C@H]2CC(=O)N3CCC[C@@H]23)n1
| 2,195,960,382
|
SKQBZTCCXOEVSV-KBPBESRZSA-N
| 274.368
| 1.023
| 0
| 10
|
CDAE
| null |
Cc1cncc(CCN(C)[C@H]2CC(=O)N3CCC[C@@H]23)n1
| true
|
CC1CCCC(CCC(C)C2CC(C)C3CCCC32)C1
|
O=C1CC(NCCc2cnccn2)C2CCCN12
| 274.368
| 76.243
| 1.02262
| 4
| 0
|
CCCCOC(=O)OC1(c2ccnn2C)CNC1
| 2,036,334,112
|
KFARFMBDQZMFTD-UHFFFAOYSA-N
| 253.302
| 1.172
| 0
| 10
|
CDAE
| null |
CCCCOC(=O)OC1(c2ccnn2C)CNC1
| true
|
CCCCCC(C)CC1(C2CCCC2C)CCC1
|
c1cc(C2CNC2)[nH]n1
| 253.302
| 65.0967
| 1.1719
| 6
| 1
|
O=C(O)CCONC(=O)NCc1ccc2c(c1)CCC2
| 2,157,158,636
|
XIFDQAQRWSAISY-UHFFFAOYSA-N
| 278.308
| 1.381
| 0
| 10
|
CDAE
| null |
O=C(O)CCONC(=O)NCc1ccc2c(c1)CCC2
| true
|
CC(C)CCCCC(C)CCC1CCC2CCCC2C1
|
c1ccc2c(c1)CCC2
| 278.308
| 72.0432
| 1.3808
| 3
| 3
|
CN(C(=O)c1n[nH]cc1N)[C@H]1CC(C)(C)C1(C)C
| 2,084,429,637
|
NCKZHYWUPGQWHB-VIFPVBQESA-N
| 250.346
| 1.889
| 0
| 10
|
CDAE
| null |
CN(C(=O)c1n[nH]cc1N)[C@H]1CC(C)(C)C1(C)C
| true
|
CC1CCCC1C(C)C(C)C1CC(C)(C)C1(C)C
|
O=C(NC1CCC1)c1cc[nH]n1
| 250.346
| 71.0606
| 1.8886
| 3
| 2
|
Cc1cnc(CN(C)CCCNC(=O)CCC2CC2)nc1
| 1,566,440,355
|
MQCAROVNWKFAEG-UHFFFAOYSA-N
| 290.411
| 1.913
| 0
| 10
|
CDAE
| null |
Cc1cnc(CN(C)CCCNC(=O)CCC2CC2)nc1
| true
|
CC(CCCCC(C)CC1CCC(C)CC1)CCC1CC1
|
O=C(CCC1CC1)NCCCNCc1ncccn1
| 290.411
| 82.6877
| 1.91332
| 4
| 1
|
OC1(CN[C@@H]2CCC[C@H]3CNC[C@H]32)CCSCC1
| 2,032,047,041
|
YYWDWURZSCLWND-YNEHKIRRSA-N
| 270.442
| 1.222
| 0
| 10
|
CDAE
| null |
OC1(CN[C@@H]2CCC[C@H]3CNC[C@H]32)CCSCC1
| true
|
CC1(CCC2CCCC3CCCC32)CCCCC1
|
C1CC2CNCC2C(NCC2CCSCC2)C1
| 270.442
| 77.0002
| 1.2222
| 4
| 3
|
COC[C@@H]1C[C@H]1CN(C)[C@@](C)(C(=O)O)C1CCC1
| 2,323,586,625
|
JZLPARGBDHYQQS-COPLHBTASA-N
| 255.358
| 1.844
| 0
| 10
|
CDAE
| null |
COC[C@@H]1C[C@H]1CN(C)[C@@](C)(C(=O)O)C1CCC1
| true
|
CCCC1CC1CC(C)C(C)(C(C)C)C1CCC1
|
C1CC(CNCC2CC2)C1
| 255.358
| 69.4848
| 1.8441
| 3
| 1
|
CC12COC(COC(=O)C[C@@H]3CNCC34CC4)(C1)C2
| 2,274,033,772
|
YRWSNVHJFHMYKX-NUYPLMSZSA-N
| 265.353
| 1.488
| 0
| 10
|
CDAE
| null |
CC12COC(COC(=O)C[C@@H]3CNCC34CC4)(C1)C2
| true
|
CC(CCC12CCC(C)(C1)C2)CC1CCCC12CC2
|
O=C(CC1CNCC12CC2)OCC12CC(CO1)C2
| 265.353
| 69.6267
| 1.4884
| 4
| 1
|
CC[C@H]1CCNC[C@@]1(N[C@H](CC)C1CC1)C(=O)O
| 2,325,415,265
|
XMBDKXFYQDNISO-SCRDCRAPSA-N
| 254.374
| 1.608
| 0
| 10
|
CDAE
| null |
CC[C@H]1CCNC[C@@]1(N[C@H](CC)C1CC1)C(=O)O
| true
|
CCC(CC1(C(C)C)CCCCC1CC)C1CC1
|
C1CNCC(NCC2CC2)C1
| 254.374
| 71.5732
| 1.6075
| 3
| 3
|
O=C(O)c1cc(O)ccc1NC(=O)C12COCC(C1)C2
| 2,288,720,559
|
VWUHDVLUVZXUQV-UHFFFAOYSA-N
| 277.276
| 1.456
| 0
| 10
|
CDAE
| null |
O=C(O)c1cc(O)ccc1NC(=O)C12COCC(C1)C2
| true
|
CC1CCC(CC(C)C23CCCC(C2)C3)C(C(C)C)C1
|
O=C(Nc1ccccc1)C12COCC(C1)C2
| 277.276
| 69.6718
| 1.4555
| 4
| 3
|
CN(C)[C@@H]1CN(C(=O)[C@](C)(N)C(C)(C)C)C(C)(C)C1
| 2,139,300,429
|
WRXFLGLJTMFSCN-NHYWBVRUSA-N
| 269.433
| 1.691
| 0
| 10
|
CDAE
| null |
CN(C)[C@@H]1CN(C(=O)[C@](C)(N)C(C)(C)C)C(C)(C)C1
| true
|
CC(C)C1CC(C(C)C(C)(C)C(C)(C)C)C(C)(C)C1
|
C1CCNC1
| 269.433
| 79.9314
| 1.691
| 3
| 1
|
C[C@H](C(=O)O)[C@@H](C)[S@@](=O)Cc1ccc2c(c1)CCO2
| 2,088,932,940
|
LMQGKMRTARCQEG-DQPNGWRMSA-N
| 282.361
| 1.979
| 0
| 10
|
CDAE
| null |
C[C@H](C(=O)O)[C@@H](C)[S@@](=O)Cc1ccc2c(c1)CCO2
| true
|
CC(C)C(C)C(C)C(C)CC1CCC2CCCC2C1
|
c1ccc2c(c1)CCO2
| 282.361
| 73.7492
| 1.9794
| 3
| 1
|
CC1(C)C[C@](C[C@H]2CCCOC2)(OCC(=O)O)CO1
| 2,275,157,456
|
CFWWYGZZCFSOLC-RISCZKNCSA-N
| 272.341
| 1.842
| 0
| 10
|
CDAE
| null |
CC1(C)C[C@](C[C@H]2CCCOC2)(OCC(=O)O)CO1
| true
|
CC(C)CCC1(CC2CCCCC2)CCC(C)(C)C1
|
C1COCC(CC2CCOC2)C1
| 272.341
| 69.1268
| 1.842
| 4
| 1
|
C[C@@H]1C[C@H](NC(=O)/C=C\C2CCOCC2)c2ncnn21
| 1,261,749,514
|
ITDIRXDRWMWGNH-UVWWULRDSA-N
| 276.34
| 1.383
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@H](NC(=O)/C=C\C2CCOCC2)c2ncnn21
| true
|
CC(CC1CC(C)C2CCCC12)CCC1CCCCC1
|
O=C(C=CC1CCOCC1)NC1CCn2ncnc21
| 276.34
| 72.9167
| 1.3829
| 5
| 1
|
NC[C@H]([C@@H]1CCSC1)N1CC[C@H]1C1CCOCC1
| 2,029,037,796
|
OYPBMPLJPHLMKA-HZSPNIEDSA-N
| 270.442
| 1.568
| 0
| 10
|
CDAE
| null |
NC[C@H]([C@@H]1CCSC1)N1CC[C@H]1C1CCOCC1
| true
|
CCC(C1CCCC1)C1CCC1C1CCCCC1
|
C1CC(C2CCN2CC2CCSC2)CCO1
| 270.442
| 76.9284
| 1.5677
| 4
| 1
|
CCn1c(O)nnc1CN[C@@H](C)COCc1ccccc1
| 1,893,368,767
|
RFQDHZLJXSYTAQ-LBPRGKRZSA-N
| 290.367
| 1.699
| 0
| 10
|
CDAE
| null |
CCn1c(O)nnc1CN[C@@H](C)COCc1ccccc1
| true
|
CCC1C(C)CCC1CCC(C)CCCC1CCCCC1
|
c1ccc(COCCNCc2nnc[nH]2)cc1
| 290.367
| 79.7605
| 1.6985
| 6
| 2
|
Cc1ccc(C)c(NC(=O)C(=O)N[C@H](C)[C@@H](C)CO)c1
| 304,730,187
|
DCFBDYHXYJMLAS-NWDGAFQWSA-N
| 278.352
| 1.375
| 0
| 10
|
CDAE
| null |
Cc1ccc(C)c(NC(=O)C(=O)N[C@H](C)[C@@H](C)CO)c1
| true
|
CCC(C)C(C)CC(C)C(C)CC1CC(C)CCC1C
|
c1ccccc1
| 278.352
| 78.4002
| 1.37504
| 3
| 3
|
CC/C(C)=C/C(=O)N[C@H]1C[C@@H](NC(=O)[C@H](O)C(C)C)C1
| 1,353,761,833
|
NPARRRFKWVIRNI-GWPQNESISA-N
| 282.384
| 1.123
| 0
| 10
|
CDAE
| null |
CC/C(C)=C/C(=O)N[C@H]1C[C@@H](NC(=O)[C@H](O)C(C)C)C1
| true
|
CCC(C)CC(C)CC1CC(CC(C)C(C)C(C)C)C1
|
C1CCC1
| 282.384
| 77.9882
| 1.123
| 3
| 3
|
CO[C@@H]1C[C@H]2C[C@H]1C[C@@H]2NC[C@@H]1CC2(CC2)CO1
| 2,047,629,609
|
HZOHUEIHJHTEND-IKOXMDCHSA-N
| 251.37
| 1.959
| 0
| 10
|
CDAE
| null |
CO[C@@H]1C[C@H]2C[C@H]1C[C@@H]2NC[C@@H]1CC2(CC2)CO1
| true
|
CCC1CC2CC1CC2CCC1CCC2(CC2)C1
|
C1CC2CC1CC2NCC1CC2(CC2)CO1
| 251.37
| 69.4427
| 1.9586
| 3
| 1
|
CC(C)c1c(O)nc(=O)n(C[C@H]2OCCC2(C)C)c1O
| 2,165,930,815
|
PMJNPMMWVQYMLB-SECBINFHSA-N
| 282.34
| 1.593
| 0
| 10
|
CDAE
| null |
CC(C)c1c(O)nc(=O)n(C[C@H]2OCCC2(C)C)c1O
| true
|
CC(C)C1C(C)CC(C)C(CC2CCCC2(C)C)C1C
|
O=c1ncccn1CC1CCCO1
| 282.34
| 74.0536
| 1.593
| 6
| 2
|
CN(C)C1(C)CCN(c2ccnc(C(N)=S)n2)CC1
| 709,898,363
|
RYDHMJYGDDUPNJ-UHFFFAOYSA-N
| 279.413
| 1.031
| 0
| 10
|
CDAE
| null |
CN(C)C1(C)CCN(c2ccnc(C(N)=S)n2)CC1
| true
|
CC(C)C1CCCC(C2CCC(C)(C(C)C)CC2)C1
|
c1cc(N2CCCCC2)ncn1
| 279.413
| 81.4584
| 1.0313
| 5
| 1
|
O[C@H]1CC(F)(F)C[C@@H]1NCCCc1ccccn1
| 2,069,426,086
|
DMGSGTAKMOVUNX-RYUDHWBXSA-N
| 256.296
| 1.762
| 0
| 10
|
CDAE
| null |
O[C@H]1CC(F)(F)C[C@@H]1NCCCc1ccccn1
| true
|
CC1CC(C)(C)CC1CCCCC1CCCCC1
|
c1ccc(CCCNC2CCCC2)nc1
| 256.296
| 64.5365
| 1.7624
| 3
| 2
|
CCC1(O[C@]2(C(=O)O)C[C@@H]3C[C@H]2C[C@@H]3F)COC1
| 2,313,273,176
|
BRTFGWSOKYILSB-AVWBDOJWSA-N
| 258.289
| 1.773
| 0
| 10
|
CDAE
| null |
CCC1(O[C@]2(C(=O)O)C[C@@H]3C[C@H]2C[C@@H]3F)COC1
| true
|
CCC1(CC2(C(C)C)CC3CC2CC3C)CCC1
|
C1CC2CC1CC2OC1COC1
| 258.289
| 61.0198
| 1.7734
| 3
| 1
|
C[C@@H]1SCC[C@H]1N[C@@]1(C(=O)O)COCCC1(F)F
| 2,322,689,517
|
DOUISGWJOKNACE-QXFUBDJGSA-N
| 281.324
| 1.349
| 0
| 10
|
CDAE
| null |
C[C@@H]1SCC[C@H]1N[C@@]1(C(=O)O)COCCC1(F)F
| true
|
CC1CCCC1CC1(C(C)C)CCCCC1(C)C
|
C1COCC(NC2CCSC2)C1
| 281.324
| 64.2105
| 1.349
| 4
| 2
|
C[C@H](NCC1CCN(CC(=O)O)CC1)[C@@]1(C)CC1(F)F
| 2,172,746,758
|
AMUUHWIPPJXQGS-GXFFZTMASA-N
| 290.354
| 1.806
| 0
| 10
|
CDAE
| null |
C[C@H](NCC1CCN(CC(=O)O)CC1)[C@@]1(C)CC1(F)F
| true
|
CC(C)CC1CCC(CCC(C)C2(C)CC2(C)C)CC1
|
C1CC(CNCC2CC2)CCN1
| 290.354
| 71.9355
| 1.8064
| 3
| 2
|
N=c1[nH]c(OC[C@]23CC[C@@H]2CNC3)nc2c1CCCC2
| 2,284,133,416
|
QMAOKGJPLCQUDU-MEBBXXQBSA-N
| 274.368
| 1.146
| 0
| 10
|
CDAE
| null |
N=c1[nH]c(OC[C@]23CC[C@@H]2CNC3)nc2c1CCCC2
| true
|
CC1CC(CCC23CCCC2CC3)CC2CCCCC12
|
N=c1[nH]c(OCC23CCC2CNC3)nc2c1CCCC2
| 274.368
| 74.6061
| 1.14637
| 4
| 3
|
Nc1c(Cl)ncnc1N1CC[C@H](O)C12CCC2
| 1,914,433,166
|
WMBIORRXRWEEKK-ZETCQYMHSA-N
| 254.721
| 1.206
| 0
| 10
|
CDAE
| null |
Nc1c(Cl)ncnc1N1CC[C@H](O)C12CCC2
| true
|
CC1CCCC(C2CCC(C)C23CCC3)C1C
|
c1cc(N2CCCC23CCC3)ncn1
| 254.721
| 66.0062
| 1.2059
| 5
| 2
|
CC[C@H](COC(F)(F)F)NC(=O)[C@H](F)[C@@H](C)CN
| 1,974,030,120
|
AJVSNXRXEJDYAG-XLPZGREQSA-N
| 274.258
| 1.351
| 0
| 10
|
CDAE
| null |
CC[C@H](COC(F)(F)F)NC(=O)[C@H](F)[C@@H](C)CN
| true
|
CCC(CCC(C)(C)C)CC(C)C(C)C(C)CC
| 274.258
| 57.3431
| 1.3505
| 3
| 2
|
|
Cn1ccnc1CC[C@@H](O)c1ccc2c(c1)OCCO2
| 123,065,962
|
KHDJDKNOSXRRNC-GFCCVEGCSA-N
| 274.32
| 1.858
| 0
| 10
|
CDAE
| null |
Cn1ccnc1CC[C@@H](O)c1ccc2c(c1)OCCO2
| true
|
CC1CCCC1CCC(C)C1CCC2CCCCC2C1
|
c1c[nH]c(CCCc2ccc3c(c2)OCCO3)n1
| 274.32
| 73.9208
| 1.8575
| 5
| 1
|
C[C@@H]1CC[C@H](CC(=O)N[C@H]2[C@H](CN)CCC23CCC3)O1
| 2,161,097,439
|
ASUUBZXMSHORKP-COMQUAJESA-N
| 280.412
| 1.968
| 0
| 10
|
CDAE
| null |
C[C@@H]1CC[C@H](CC(=O)N[C@H]2[C@H](CN)CCC23CCC3)O1
| true
|
CCC1CCC2(CCC2)C1CC(C)CC1CCC(C)C1
|
O=C(CC1CCCO1)NC1CCCC12CCC2
| 280.412
| 78.1791
| 1.9678
| 3
| 2
|
CN[C@H](CCn1cncn1)c1nc(C)c(C)nc1C
| 2,100,623,790
|
OBRMFUFYQTYGJQ-GFCCVEGCSA-N
| 260.345
| 1.344
| 0
| 10
|
CDAE
| null |
CN[C@H](CCn1cncn1)c1nc(C)c(C)nc1C
| true
|
CCC(CCC1CCCC1)C1CC(C)C(C)CC1C
|
c1cnc(CCCn2cncn2)cn1
| 260.345
| 72.6827
| 1.34416
| 6
| 1
|
CN(Cc1cc2c(s1)CCC2)C(=O)C[C@@H]1COC[C@H]1N
| 2,187,955,190
|
ZWGVQTDLDWXJPY-DGCLKSJQSA-N
| 294.42
| 1.559
| 0
| 10
|
CDAE
| null |
CN(Cc1cc2c(s1)CCC2)C(=O)C[C@@H]1COC[C@H]1N
| true
|
CC(CC1CC2CCCC2C1)C(C)CC1CCCC1C
|
O=C(CC1CCOC1)NCc1cc2c(s1)CCC2
| 294.42
| 79.7194
| 1.559
| 4
| 1
|
OCc1csc(CN2CCCc3ccncc32)n1
| 2,086,943,145
|
SKZISQYFKXQBBC-UHFFFAOYSA-N
| 261.35
| 1.983
| 0
| 10
|
CDAE
| null |
OCc1csc(CN2CCCc3ccncc32)n1
| true
|
CCC1CCC(CC2CCCC3CCCCC32)C1
|
c1cc2c(cn1)N(Cc1nccs1)CCC2
| 261.35
| 71.6448
| 1.9832
| 5
| 1
|
C[C@](O)(CNC(=O)NCC12CCCC1CCC2)C(=O)O
| 2,183,820,240
|
YWIXRLKAGKSYQZ-AWAWDMARSA-N
| 284.356
| 1.092
| 0
| 10
|
CDAE
| null |
C[C@](O)(CNC(=O)NCC12CCCC1CCC2)C(=O)O
| true
|
CC(CCC(C)(C)C(C)C)CCC12CCCC1CCC2
|
C1CC2CCCC2C1
| 284.356
| 73.286
| 1.0916
| 3
| 4
|
CCc1nn(C)cc1[C@]1(O)C[C@H]2CC[C@@H](N2)[C@H]1F
| 2,072,287,981
|
DHURORYWRFTPFO-HUXSOILUSA-N
| 253.321
| 1.033
| 0
| 10
|
CDAE
| null |
CCc1nn(C)cc1[C@]1(O)C[C@H]2CC[C@@H](N2)[C@H]1F
| true
|
CCC1CC(C)CC1C1(C)CC2CCC(C2)C1C
|
c1n[nH]cc1C1CC2CCC(C1)N2
| 253.321
| 65.9415
| 1.0325
| 4
| 2
|
Cc1nn(C)c(N2CCC[C@H]2c2ccncc2)c1CO
| 2,171,514,817
|
HJOJYKZYVIMIDD-AWEZNQCLSA-N
| 272.352
| 1.957
| 0
| 10
|
CDAE
| null |
Cc1nn(C)c(N2CCC[C@H]2c2ccncc2)c1CO
| true
|
CCC1C(C)CC(C)C1C1CCCC1C1CCCCC1
|
c1cc(C2CCCN2c2ccn[nH]2)ccn1
| 272.352
| 77.4258
| 1.95732
| 5
| 1
|
CNS(=O)(=O)c1cc(N)ccc1N1CC(C)=C[C@@H](C)C1
| 2,152,306,538
|
MOQQOXWHOSMXFW-SNVBAGLBSA-N
| 295.408
| 1.579
| 0
| 10
|
CDAE
| null |
CNS(=O)(=O)c1cc(N)ccc1N1CC(C)=C[C@@H](C)C1
| true
|
CCC(C)(C)C1CC(C)CCC1C1CC(C)CC(C)C1
|
C1=CCN(c2ccccc2)CC1
| 295.408
| 82.2339
| 1.5793
| 4
| 2
|
Cn1ccnc1CCOC[C@@]12CCC[C@]1(F)CNC2
| 2,120,144,351
|
LWBCDDDKOFBHQF-KBPBESRZSA-N
| 267.348
| 1.461
| 0
| 10
|
CDAE
| null |
Cn1ccnc1CCOC[C@@]12CCC[C@]1(F)CNC2
| true
|
CC1CCCC1CCCCC12CCCC1(C)CCC2
|
c1c[nH]c(CCOCC23CCCC2CNC3)n1
| 267.348
| 70.7237
| 1.461
| 4
| 1
|
Oc1cnn2c1CN([C@@H]1CCC[C@H]3CCO[C@@H]31)CC2
| 2,352,318,616
|
RZMADMWYTIGYIV-WDMOLILDSA-N
| 263.341
| 1.362
| 0
| 10
|
CDAE
| null |
Oc1cnn2c1CN([C@@H]1CCC[C@H]3CCO[C@@H]31)CC2
| true
|
CC1CCC2CCC(C3CCCC4CCCC43)CC12
|
c1cc2n(n1)CCN(C1CCCC3CCOC31)C2
| 263.341
| 69.7878
| 1.3619
| 5
| 1
|
CN=c1nc(OC)[nH]c(N2CCC[C@@]2(C)C2CCC2)n1
| 2,240,557,098
|
VABGLQLQQXCFGP-AWEZNQCLSA-N
| 277.372
| 1.503
| 0
| 10
|
CDAE
| null |
CN=c1nc(OC)[nH]c(N2CCC[C@@]2(C)C2CCC2)n1
| true
|
CCC1CC(CC)CC(C2CCCC2(C)C2CCC2)C1
|
N=c1nc[nH]c(N2CCCC2C2CCC2)n1
| 277.372
| 76.7477
| 1.5028
| 5
| 1
|
CC(C)SC[C@H](N)C(=O)N1CC[C@](C)(N(C)C)C1
| 2,040,067,573
|
BIZOHLMZQDYWOD-AAEUAGOBSA-N
| 273.446
| 1.008
| 0
| 10
|
CDAE
| null |
CC(C)SC[C@H](N)C(=O)N1CC[C@](C)(N(C)C)C1
| true
|
CC(C)CCC(C)C(C)C1CCC(C)(C(C)C)C1
|
C1CCNC1
| 273.446
| 78.8584
| 1.0079
| 4
| 1
|
CC(C)CCN(CCN)C(=O)[C@H]1[C@H]2OCCC[C@@H]21
| 2,056,376,363
|
RNUJCAMLMXFHEC-UPJWGTAASA-N
| 254.374
| 1.245
| 0
| 10
|
CDAE
| null |
CC(C)CCN(CCN)C(=O)[C@@H]1[C@H]2CCCO[C@@H]21
| false
|
CCCC(CCC(C)C)C(C)C1C2CCCCC21
|
C1COC2CC2C1
| 254.374
| 71.0434
| 1.2448
| 3
| 1
|
O=C1C[C@H](C(F)(F)F)N(C[C@]23CCOC[C@@H]2C3)CCN1
| 2,194,509,028
|
XBWHMPYLEMIXAW-HOSYDEDBSA-N
| 292.301
| 1.166
| 0
| 10
|
CDAE
| null |
O=C1C[C@H](C(F)(F)F)N(C[C@]23CCOC[C@@H]2C3)CCN1
| true
|
CC1CCCC(CC23CCCCC2C3)C(C(C)(C)C)C1
|
O=C1CCN(CC23CCOCC2C3)CCN1
| 292.301
| 65.0187
| 1.1658
| 3
| 1
|
FCC1CC2(CCN2C[C@]23CNC[C@@H]2COC3)C1
| 2,061,895,624
|
HTXFZMOMEXSTIB-DKNRTOFZSA-N
| 254.349
| 1.046
| 0
| 10
|
CDAE
| null |
FCC1CC2(CCN2C[C@]23CNC[C@@H]2COC3)C1
| true
|
CCC1CC2(CCC2CC23CCCC2CCC3)C1
|
C1CC2(C1)CCN2CC12CNCC1COC2
| 254.349
| 67.2317
| 1.0464
| 3
| 1
|
O=C(O)CO[C@H](c1ccsn1)[C@H]1[C@H]2COCC[C@H]21
| 2,262,069,187
|
KJPSODLVZKTNNR-IWXIMVSXSA-N
| 269.322
| 1.568
| 0
| 10
|
CDAE
| null |
O=C(O)CO[C@H](c1ccsn1)[C@@H]1[C@@H]2CCOC[C@@H]21
| false
|
CC(C)CCC(C1CCCC1)C1C2CCCCC21
|
c1cc(CC2C3CCOCC32)ns1
| 269.322
| 64.3488
| 1.5679
| 5
| 1
|
CCN[C@H](c1ncncc1F)[C@@]1(O)CC[C@H](OC)C1
| 2,229,776,436
|
LGSHPDUAAMYUGJ-ZWKOPEQDSA-N
| 269.32
| 1.196
| 0
| 10
|
CDAE
| null |
CCN[C@H](c1ncncc1F)[C@@]1(O)CC[C@H](OC)C1
| true
|
CCCC(C1CCCCC1C)C1(C)CCC(CC)C1
|
c1cc(CC2CCCC2)ncn1
| 269.32
| 68.0055
| 1.1963
| 5
| 2
|
O=C(O)CO[C@@]1(c2ncc(Cl)s2)C[C@@H]2NCC[C@@H]21
| 2,313,443,347
|
LERJSAZLADAGPF-HFJPGXAFSA-N
| 288.756
| 1.475
| 0
| 10
|
CDAE
| null |
O=C(O)CO[C@@]1(c2ncc(Cl)s2)C[C@@H]2NCC[C@@H]21
| true
|
CC(C)CCC1(C2CCC(C)C2)CC2CCCC21
|
c1csc(C2CC3NCCC32)n1
| 288.756
| 66.9045
| 1.4748
| 5
| 2
|
C[C@H](N)c1ccc(N(C)CC23CC(CCO2)C3)nn1
| 2,122,920,411
|
IZATXWYXRQFESS-IFQILLTASA-N
| 262.357
| 1.502
| 0
| 10
|
CDAE
| null |
C[C@H](N)c1ccc(N(C)CC23CC(CCO2)C3)nn1
| true
|
CC(C)C1CCC(C(C)CC23CCCC(C2)C3)CC1
|
c1cnnc(NCC23CC(CCO2)C3)c1
| 262.357
| 73.9284
| 1.5016
| 5
| 1
|
CCCc1c(Cl)nc(O)n([C@H]2CO[C@H](C)C2)c1=O
| 401,497,785
|
FJKCEQDDZUWZKZ-HTQZYQBOSA-N
| 272.732
| 1.905
| 0
| 10
|
CDAE
| null |
CCCc1c(Cl)nc(O)n([C@H]2CO[C@H](C)C2)c1=O
| true
|
CCCC1C(C)CC(C)C(C2CCC(C)C2)C1C
|
O=c1ccncn1C1CCOC1
| 272.732
| 68.2348
| 1.9047
| 5
| 1
|
C1COCC[C@H](CN2CC[C@H](CN3CCOCC3)C2)C1
| 2,206,969,798
|
AYMXSAIKALRLPN-HZPDHXFCSA-N
| 282.428
| 1.457
| 0
| 10
|
CDAE
| null |
C1COCC[C@H](CN2CC[C@H](CN3CCOCC3)C2)C1
| true
|
C1CCCC(CC2CCC(CC3CCCCC3)C2)CC1
|
C1COCCC(CN2CCC(CN3CCOCC3)C2)C1
| 282.428
| 79.966
| 1.4572
| 4
| 0
|
N=C(NO)[C@H]1CN(C(=O)[C@H]2CC23CCCCC3)CCO1
| 2,156,698,350
|
LDTBZCJFJYDQKE-GHMZBOCLSA-N
| 281.356
| 1.14
| 0
| 10
|
CDAE
| null |
N=C(NO)[C@H]1CN(C(=O)[C@H]2CC23CCCCC3)CCO1
| true
|
CCC(C)C1CCCC(C(C)C2CC23CCCCC3)C1
|
O=C(C1CC12CCCCC2)N1CCOCC1
| 281.356
| 72.5939
| 1.14027
| 4
| 3
|
O=C(O)C1CC2(CCN2[C@@H]2CCNCC23CC3)C1
| 2,076,920,196
|
ZTRLTHZKLCBIEI-IQLKVPPVSA-N
| 250.342
| 1.068
| 0
| 10
|
CDAE
| null |
O=C(O)C1CC2(CCN2[C@@H]2CCNCC23CC3)C1
| true
|
CC(C)C1CC2(CCC2C2CCCCC23CC3)C1
|
C1CC2(C1)CCN2C1CCNCC12CC2
| 250.342
| 67.3555
| 1.0676
| 3
| 2
|
C[C@@H]1Cc2c(sc(=O)n2CCC(=O)O)[C@@H](C)O1
| 123,447,729
|
ONTAXJZNTMBWFL-RNFRBKRXSA-N
| 257.311
| 1.407
| 0
| 10
|
CDAE
| null |
C[C@@H]1Cc2c(sc(=O)n2CCC(=O)O)[C@@H](C)O1
| true
|
CC(C)CCC1C(C)CC2C(C)CC(C)CC12
|
O=c1[nH]c2c(s1)COCC2
| 257.311
| 63.4978
| 1.4067
| 5
| 1
|
CO[C@@H]1CC(CN)(N2CCC[C@H]2C2CC2)C[C@H]1OC
| 2,109,806,543
|
MYYBZCXQWOOVKV-BFHYXJOUSA-N
| 268.401
| 1.382
| 0
| 10
|
CDAE
| null |
CO[C@@H]1CC(CN)(N2CCC[C@H]2C2CC2)C[C@H]1OC
| true
|
CCC1CC(CC)(C2CCCC2C2CC2)CC1CC
|
C1CCC(N2CCCC2C2CC2)C1
| 268.401
| 75.0654
| 1.3821
| 4
| 1
|
Cc1cccc([C@@H](O)C(=O)c2nnn(C)c2C)c1F
| 2,094,240,816
|
OBROGSLDGJKGBP-GFCCVEGCSA-N
| 263.272
| 1.487
| 0
| 10
|
CDAE
| null |
Cc1cccc([C@@H](O)C(=O)c2nnn(C)c2C)c1F
| true
|
CC1CCCC(C(C)C(C)C2CCC(C)C2C)C1C
|
O=C(Cc1ccccc1)c1c[nH]nn1
| 263.272
| 66.1673
| 1.48734
| 5
| 1
|
C[C@@H]1C[C@@]1(F)CN(C)[C@@](C)(C(=O)O)C1CCOCC1
| 2,347,569,485
|
YCOQOOPZENWNNX-LERXQTSPSA-N
| 273.348
| 1.936
| 0
| 10
|
CDAE
| null |
C[C@@H]1C[C@@]1(F)CN(C)[C@@](C)(C(=O)O)C1CCOCC1
| true
|
CC1CC1(C)CC(C)C(C)(C(C)C)C1CCCCC1
|
C1CC(CNCC2CC2)CCO1
| 273.348
| 69.8338
| 1.9362
| 3
| 1
|
C[C@@H]1CCCN(C(=O)[C@@]2(C)CCOC2)[C@H]1CCO
| 687,338,175
|
NHRUAZCOLWMNSJ-DYEKYZERSA-N
| 255.358
| 1.423
| 0
| 10
|
CDAE
| null |
C[C@@H]1CCCN(C(=O)[C@@]2(C)CCOC2)[C@H]1CCO
| true
|
CCCC1C(C)CCCC1C(C)C1(C)CCCC1
|
O=C(C1CCOC1)N1CCCCC1
| 255.358
| 69.1448
| 1.4225
| 3
| 1
|
CCN=c1cc(NC[C@@H]2C[C@@H](O)CCO2)c(C)c[nH]1
| 2,137,036,497
|
XLNJJDATNGRZNA-RYUDHWBXSA-N
| 265.357
| 1.196
| 0
| 10
|
CDAE
| null |
CCN=c1cc(NC[C@@H]2C[C@@H](O)CCO2)c(C)c[nH]1
| true
|
CCCC1CCC(C)C(CCC2CCCC(C)C2)C1
|
N=c1cc(NCC2CCCCO2)cc[nH]1
| 265.357
| 75.1042
| 1.19552
| 4
| 3
|
C[C@H](CN[C@@H]1C[C@H]2CNC[C@]2(C)C1)N1CCCC1
| 2,052,774,270
|
KEWIASIMAYEMBD-BARDWOONSA-N
| 251.418
| 1.448
| 0
| 10
|
CDAE
| null |
C[C@H](CN[C@@H]1C[C@H]2CNC[C@]2(C)C1)N1CCCC1
| true
|
CC(CCC1CC2CCCC2(C)C1)C1CCCC1
|
C1CCN(CCNC2CC3CNCC3C2)C1
| 251.418
| 75.7604
| 1.4484
| 3
| 2
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.