smiles
stringlengths 19
154
| value
bool 2
classes | id
stringlengths 12
12
| inchikey
stringlengths 27
27
| scaffold
stringlengths 8
90
| mwt
float64 158
904
| clogp
float64 -1.98
9.33
| tpsa
float64 3.24
369
|
|---|---|---|---|---|---|---|---|
Clc1ccc2oc(C3=CCN(Cc4ccccc4)CC3)nc2c1
| false
|
SCB-80438645
|
LFYYNWGHAXPDIP-UHFFFAOYSA-N
|
C1=C(c2nc3ccccc3o2)CCN(Cc2ccccc2)C1
| 324.102941
| 4.7705
| 29.27
|
Clc1ccc2sc(C3=CCN(Cc4ccccc4)CC3)nc2c1
| false
|
SCB-58432494
|
ZDICBICTFYTIFR-UHFFFAOYSA-N
|
C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1
| 340.080097
| 5.239
| 16.13
|
O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
| true
|
SCB-53268212
|
IAILMXLUNTXPAW-UHFFFAOYSA-N
|
O=S(=O)(NCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1
| 431.10704
| 3.5945
| 85.43
|
O=C1Nc2cccc3c2[C@]1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
| true
|
SCB-72378814
|
JBQOYPLKTTXLSQ-SANMLTNESA-N
|
O=C1Nc2cccc3c2[C@]1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
| 386.235814
| 5.1724
| 32.34
|
Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1
| true
|
SCB-77247467
|
COYPPYFVEXHGJK-UHFFFAOYSA-N
|
C1=C(c2nc3ccccc3[nH]2)CCN(Cc2ccccc2)C1
| 357.079953
| 5.159
| 31.92
|
Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4o3)CC2)cc1
| false
|
SCB-16473930
|
OETFULLTUNJRQW-UHFFFAOYSA-N
|
C1=C(c2nc3ccccc3o2)CCN(Cc2ccccc2)C1
| 358.063968
| 5.4239
| 29.27
|
Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4s3)CC2)cc1
| false
|
SCB-32571085
|
CAOZWYSSXXOCSD-UHFFFAOYSA-N
|
C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1
| 374.041125
| 5.8924
| 16.13
|
Clc1ccc(CN2CC=C(c3nc4ccccc4s3)CC2)cc1
| false
|
SCB-15864020
|
ASYJQHKPLFUJFY-UHFFFAOYSA-N
|
C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1
| 340.080097
| 5.239
| 16.13
|
Clc1cccc(CN2CC=C(c3nc4ccccc4s3)CC2)c1
| true
|
SCB-95499517
|
OYONXBYXNCMUFL-UHFFFAOYSA-N
|
C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1
| 340.080097
| 5.239
| 16.13
|
Clc1ccccc1CN1CC=C(c2nc3ccccc3s2)CC1
| false
|
SCB-38095612
|
JWSNGTPFUMQTQE-UHFFFAOYSA-N
|
C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1
| 340.080097
| 5.239
| 16.13
|
Nc1nc2cc3c(cc2s1)CCN(Cc1ccccc1)CC3
| true
|
SCB-70905406
|
RRGCMCQNBGLNIY-UHFFFAOYSA-N
|
c1ccc(CN2CCc3cc4ncsc4cc3CC2)cc1
| 309.129969
| 3.4793
| 42.15
|
C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
| false
|
SCB-17117791
|
LGQCVMYAEFTEFN-VUOHQMJNSA-N
|
c1ccc2c(c1)CC1CC2CCN1
| 257.177964
| 3.1024
| 23.47
|
CCN(CC)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
| false
|
SCB-10152570
|
XEFAZJTWHJDIME-UIAACRFSSA-N
|
c1ccc2c(c1)C[C@H]1CC2CCN1
| 316.251464
| 3.2582
| 26.71
|
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)C
| false
|
SCB-86354852
|
RGGGRGFCVIHGAI-JEBQAFNWSA-N
|
c1ccc2c(c1)C[C@H]1CC2CCN1
| 288.220164
| 2.478
| 26.71
|
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCC1
| false
|
SCB-40023924
|
KBVYTXIGZVJMDH-UIAACRFSSA-N
|
c1ccc2c(c1)C[C@H]1CC2CCN1CCN1CCCC1
| 314.235814
| 3.0122
| 26.71
|
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCCC1
| false
|
SCB-10804555
|
KHQLKMURGRQDRK-VOQZNFBZSA-N
|
c1ccc2c(c1)C[C@H]1CC2CCN1CCN1CCCCCC1
| 342.267114
| 3.7924
| 26.71
|
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCOCC1
| false
|
SCB-69964643
|
GKIYTUZZUSXSMR-UIAACRFSSA-N
|
c1ccc2c(c1)C[C@H]1CC2CCN1CCN1CCOCC1
| 330.230728
| 2.2486
| 35.94
|
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNC1CCCCC1
| false
|
SCB-68701221
|
YPBUSZBTDZOKNZ-URZJWIJPSA-N
|
c1ccc2c(c1)C[C@H]1CC2CCN1CCNC1CCCCC1
| 342.267114
| 3.8387
| 35.5
|
CC(=O)N(C)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
| true
|
SCB-81364174
|
YZEMWSBQZKHSLT-UHFFFAOYSA-N
|
c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1
| 425.21147
| 4.5981
| 58.81
|
CC(=O)NCc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
| false
|
SCB-10530304
|
CKBZGVUMIUDAHE-UHFFFAOYSA-N
|
c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1
| 425.21147
| 4.2515
| 67.6
|
CC(=O)Nc1ccc(OCC(O)CN2CCC(c3noc4cc(F)ccc34)CC2)cc1
| true
|
SCB-84689490
|
CCFLRMSKSIAMJZ-UHFFFAOYSA-N
|
c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1
| 427.190735
| 3.5446
| 87.83
|
CC(=O)Nc1ccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
| false
|
SCB-11492246
|
TZFKQPVOFBQHAZ-UHFFFAOYSA-N
|
c1ccc(OCCCCN2CCC(c3noc4ccccc34)CC2)cc1
| 425.21147
| 4.9639
| 67.6
|
CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
| true
|
SCB-80031877
|
TVTNBOZUNDIPJR-UHFFFAOYSA-N
|
c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1
| 411.19582
| 4.5738
| 67.6
|
CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1C
| true
|
SCB-79774325
|
KXYAKNGCDOJWIC-UHFFFAOYSA-N
|
c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1
| 425.21147
| 4.88222
| 67.6
|
CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1F
| true
|
SCB-48008929
|
TZTPNIBCXONRKH-UHFFFAOYSA-N
|
c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1
| 429.186398
| 4.7129
| 67.6
|
CC(=O)Nc1ccc(OCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
| false
|
SCB-11162614
|
RFBZEPOAIYDKQM-UHFFFAOYSA-N
|
c1ccc(OCCN2CCC(c3noc4ccccc34)CC2)cc1
| 397.18017
| 4.1837
| 67.6
|
CC(=O)Nc1cccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
| false
|
SCB-14482590
|
NCNRXHBCJNHSAO-UHFFFAOYSA-N
|
c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1
| 411.19582
| 4.5738
| 67.6
|
CC(=O)c1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
| true
|
SCB-17996368
|
FDVGEVSBRKQEIG-UHFFFAOYSA-N
|
O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2ccccc21
| 420.184921
| 4.7942
| 63.41
|
CC(C)(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
| false
|
SCB-10323486
|
AULHIOOHAIVYOG-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CC4CCNCC4)CC3)noc2c1
| 401.247855
| 4.431
| 49.58
|
CC(C)c1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
| false
|
SCB-74919712
|
JVPQOCXXFJGONB-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 478.226786
| 6.2353
| 68.71
|
CC(c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1nc2ccccc2o1
| true
|
SCB-70587869
|
TVMSDNWCQAGRCR-UHFFFAOYSA-N
|
c1ccc2oc(Cc3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1
| 499.22712
| 6.9084
| 64.53
|
CC1CC(=O)N2CCCc3cc(C(=O)CCCN4CCC(c5noc6cc(F)ccc56)CC4)cc1c32
| true
|
SCB-10582651
|
XNLUVKGBRJZXII-UHFFFAOYSA-N
|
O=C(CCCN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
| 489.24277
| 5.5958
| 66.65
|
CC1CC(=O)N2CCCc3cc(CCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc1c32
| true
|
SCB-81324032
|
MWGXDVJEZYRXAG-UHFFFAOYSA-N
|
O=C1CCc2cc(CCCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CCC3
| 475.263506
| 5.9556
| 49.58
|
CC1CCN(CCc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
| true
|
SCB-10630407
|
CRMAPALWSALKCW-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1
| 493.310456
| 6.2799
| 41.74
|
CC1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
| true
|
SCB-11075162
|
FCAUWCISADYVAP-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1
| 479.294806
| 5.8898
| 41.74
|
CCC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
| false
|
SCB-10734547
|
CNLMPLRMBJLPIG-UHFFFAOYSA-N
|
c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1
| 425.21147
| 4.9639
| 67.6
|
CCCN1CCC(c2noc3cc(F)ccc23)CC1
| true
|
SCB-36847782
|
RUIFDUVNEYPMGO-UHFFFAOYSA-N
|
c1ccc2c(C3CCNCC3)noc2c1
| 262.148141
| 3.5563
| 29.27
|
CCCc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
| true
|
SCB-22520350
|
GIDGVDNPMPUBGC-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 478.226786
| 6.0644
| 68.71
|
CCN(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
| false
|
SCB-94938623
|
GKBVKIQOAMKLBZ-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CC4CCNCC4)CC3)noc2c1
| 402.243104
| 3.93
| 52.82
|
CCN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
| true
|
SCB-40600502
|
NGSZJZCWVNVBQV-UHFFFAOYSA-N
|
O=C1NCCc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc21
| 451.22712
| 4.6336
| 58.81
|
CCOC(=O)c1oc2c(c1C)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
| true
|
SCB-38866974
|
NSGGYUGNVVGXHF-UHFFFAOYSA-N
|
O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2occc21
| 454.1904
| 4.66972
| 85.78
|
CCc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
| false
|
SCB-24028398
|
BBJKRLWPMXNPAL-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 464.211136
| 5.6743
| 68.71
|
CN(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
| false
|
SCB-46007037
|
LWKIFMIRYQFZES-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CC4CCNCC4)CC3)noc2c1
| 388.227454
| 3.5399
| 52.82
|
CN1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
| true
|
SCB-54775701
|
QQICDAPFTVTGQB-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCOc4ccc(CCN5CCNCC5)cc4)CC3)noc2c1
| 480.290055
| 4.4053
| 44.98
|
CN1CCN(Cc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
| true
|
SCB-47989277
|
NZDANPPRKVYGPL-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCCOc4ccc(CN5CCNCC5)cc4)CC3)noc2c1
| 480.290055
| 4.7529
| 44.98
|
CN1CCN(Cc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
| true
|
SCB-83024514
|
MVVKKFHFADVKMW-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCOc4ccc(CN5CCNCC5)cc4)CC3)noc2c1
| 466.274405
| 4.3628
| 44.98
|
CN1CCc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2C1=O
| false
|
SCB-17105121
|
UIQNRXMEDLWYLV-UHFFFAOYSA-N
|
O=C1NCCc2cc(OCCCN3CCC(c4noc5ccccc45)CC3)ccc21
| 437.21147
| 4.2435
| 58.81
|
CN1CCc2ccc(OCC(F)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
| true
|
SCB-22824818
|
UHXLNPJTNXHHQF-UHFFFAOYSA-N
|
O=C1NCCc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc21
| 455.202048
| 4.1915
| 58.81
|
CN1CCc2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
| false
|
SCB-76519462
|
BCMNXZCLONGCPJ-UHFFFAOYSA-N
|
O=C1NCCc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc21
| 453.206385
| 3.2143
| 79.04
|
CN1CCc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
| true
|
SCB-41900505
|
AZMODJDXZVARNU-UHFFFAOYSA-N
|
O=C1NCCc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc21
| 451.22712
| 4.6336
| 58.81
|
CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
| true
|
SCB-75626121
|
RDGPIFCCGRDXMY-UHFFFAOYSA-N
|
O=C1NCCc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc21
| 437.21147
| 4.2435
| 58.81
|
CN1CCc2ccc(OCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
| true
|
SCB-88196037
|
SXVOZULUNOLYBU-UHFFFAOYSA-N
|
O=C1NCCc2ccc(OCCN3CCC(c4noc5ccccc45)CC3)cc21
| 423.19582
| 3.8534
| 58.81
|
CN1COc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
| true
|
SCB-10975118
|
KDMVVQOQEKIXTC-UHFFFAOYSA-N
|
O=C1NCOc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc21
| 439.190735
| 4.0373
| 68.04
|
CNc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
| true
|
SCB-79625036
|
GFDZRHZKBRJIGS-UHFFFAOYSA-N
|
O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2ncncc21
| 409.191403
| 3.4233
| 84.15
|
COC(=O)c1coc2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
| true
|
SCB-45720080
|
HMILUIFVMYFSEQ-UHFFFAOYSA-N
|
O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2occc21
| 426.1591
| 3.9712
| 85.78
|
COc1cc(CN2CCCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
| true
|
SCB-14885664
|
IHWMDXVSMHTLOY-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1
| 467.25842
| 5.2198
| 50.97
|
COc1cc(CN2CCCCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
| true
|
SCB-66090053
|
XJPIMYAKYUJUQV-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)cc4)CC3)noc2c1
| 481.27407
| 5.6099
| 50.97
|
COc1cc(CN2CCOCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
| true
|
SCB-69766717
|
BFLDMZUQHIXFAK-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1
| 483.253335
| 4.4562
| 60.2
|
COc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1-c1nc2ccccc2o1
| false
|
SCB-26757412
|
QLUKUUCJXHPADS-UHFFFAOYSA-N
|
c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1
| 501.206385
| 6.4322
| 73.76
|
COc1ccc(C(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
| false
|
SCB-91840677
|
AOIWVIODQBYDES-UHFFFAOYSA-N
|
O=C(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1
| 451.22712
| 4.7073
| 58.81
|
COc1cccc(-c2cc(=O)oc3cc(OCCCCN4CCC(c5noc6cc(F)ccc56)CC4)ccc23)c1
| true
|
SCB-10178260
|
NSSKEUGUCIYDNB-UHFFFAOYSA-N
|
O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 542.2217
| 6.7875
| 77.94
|
CSc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
| true
|
SCB-15540652
|
FNRRHBXSSQNLPH-UHFFFAOYSA-N
|
O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2ncncc21
| 426.152575
| 4.1035
| 72.12
|
Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(C)c2oc1=O
| true
|
SCB-63727504
|
SORWMUISOITOCM-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 478.226786
| 6.03716
| 68.71
|
Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O
| true
|
SCB-69235772
|
LPXDHIRCWKEQDI-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 464.211136
| 5.72874
| 68.71
|
Cc1c(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc2c3c(c(=O)oc12)CCC3
| true
|
SCB-48310250
|
MOCKMRLKGXHIFJ-UHFFFAOYSA-N
|
O=c1oc2cc(OCCCCN3CCC(c4noc5ccccc45)CC3)ccc2c2c1CCC2
| 490.226786
| 5.90902
| 68.71
|
Cc1c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn(-c2ccc(Cl)c(Cl)c2)c(=O)c1C
| true
|
SCB-78613458
|
AATQZRYKNHNEDJ-UHFFFAOYSA-N
|
O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1
| 544.144424
| 6.08494
| 73.39
|
Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(Cl)cc12
| true
|
SCB-18351515
|
QVJKMHVHKSTLSO-UHFFFAOYSA-N
|
O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1cc2ccccc2s1
| 535.11664
| 6.08152
| 75.44
|
Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12
| true
|
SCB-10834342
|
GCGNPPCFOWHEEJ-UHFFFAOYSA-N
|
O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1cc2ccccc2s1
| 519.14619
| 5.56722
| 75.44
|
Cc1c(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12
| true
|
SCB-38457406
|
RAYWFVBTQQRRAT-UHFFFAOYSA-N
|
O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1cc2ccccc2s1
| 505.13054
| 5.17712
| 75.44
|
Cc1cc(-c2nc3ccccc3o2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
| false
|
SCB-33729550
|
MCWAVMLFDUJCCA-UHFFFAOYSA-N
|
c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1
| 485.21147
| 6.73202
| 64.53
|
Cc1cc(=O)oc2c(C)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
| true
|
SCB-10098784
|
QNUVGIFFQGUVAD-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 464.211136
| 5.72874
| 68.71
|
Cc1cc(=O)oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
| true
|
SCB-89969779
|
QBXXUIOGPPBTJN-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 484.156513
| 6.07372
| 68.71
|
Cc1cc(=O)oc2cc(OC/C=C/CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
| true
|
SCB-26167034
|
YIIXRNABTOPDGG-NSCUHMNNSA-N
|
O=c1ccc2ccc(OC/C=C/CN3CCC(c4noc5ccccc45)CC3)cc2o1
| 448.179836
| 5.19632
| 68.71
|
Cc1cc(=O)oc2cc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
| false
|
SCB-68285675
|
LAFPJOIXDXNYEH-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 452.17475
| 4.00102
| 88.94
|
Cc1cc(=O)oc2cc(OCCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
| true
|
SCB-31657989
|
ULSQITNJPZBJIR-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 464.211136
| 5.81042
| 68.71
|
Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)cc12
| false
|
SCB-70540156
|
FYUOXXGVZBYRIE-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 484.156513
| 6.07372
| 68.71
|
Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
| true
|
SCB-78842686
|
NAIAJYNMEREGMG-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 450.195486
| 5.42032
| 68.71
|
Cc1cc(=O)oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
| true
|
SCB-47007116
|
BIMOEXMWKRFASR-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 436.179836
| 5.03022
| 68.71
|
Cc1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc2oc(=O)cc(C)c12
| true
|
SCB-65963211
|
GGSRAEIJVWEHDH-UHFFFAOYSA-N
|
O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1
| 464.211136
| 5.72874
| 68.71
|
Cc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCCC1
| true
|
SCB-98874994
|
HLLYNFMNKJGCNN-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1
| 451.263506
| 5.51962
| 41.74
|
Cc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCOCC1
| true
|
SCB-25521786
|
MVTKOPGIBNCWRJ-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1
| 467.25842
| 4.75602
| 50.97
|
Cc1ccc(-n2nc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2=O)cc1
| true
|
SCB-89242335
|
OOFUYMWCXSZCMQ-UHFFFAOYSA-N
|
O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1
| 462.206719
| 4.46972
| 73.39
|
Cc1ccc(NC(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
| true
|
SCB-89655076
|
NVDOZBHIHZAYOK-UHFFFAOYSA-N
|
O=C(Nc1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1
| 450.243104
| 5.39882
| 61.61
|
Cc1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
| false
|
SCB-26451408
|
JYXCPKRPTCZKET-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1
| 471.199191
| 4.55562
| 66.65
|
Cc1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3)nc2c1
| false
|
SCB-17745892
|
GGBAWSCTEFODHQ-UHFFFAOYSA-N
|
c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1
| 485.21147
| 6.73202
| 64.53
|
Cc1cccc(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
| true
|
SCB-55274833
|
BPVLKJSAFIGBKX-UHFFFAOYSA-N
|
O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1
| 445.183541
| 4.21342
| 75.44
|
Cc1cccc(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
| true
|
SCB-25802035
|
YFKQSGLMKFTUJN-UHFFFAOYSA-N
|
O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1
| 431.167891
| 3.82332
| 75.44
|
Cc1cccc(S(=O)(=O)NCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
| true
|
SCB-11276354
|
KJWQBYGNNGUYBM-UHFFFAOYSA-N
|
O=S(=O)(NCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1
| 417.152241
| 3.43322
| 75.44
|
Cc1nc2c(o1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
| true
|
SCB-24146518
|
URCUYFLFCCQWGB-UHFFFAOYSA-N
|
O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2ocnc21
| 383.16452
| 3.88802
| 72.37
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
| true
|
SCB-47787980
|
RAPZEAPATHNIPO-UHFFFAOYSA-N
|
O=c1c(CCN2CCC(c3noc4ccccc34)CC2)cnc2n1CCCC2
| 410.211804
| 3.59042
| 64.16
|
Cc1noc2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
| true
|
SCB-15596147
|
YVVDXXSBUJWADQ-UHFFFAOYSA-N
|
O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2oncc21
| 383.16452
| 3.88802
| 72.37
|
Cn1ccc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1=O
| true
|
SCB-78384317
|
XJPFLUQFOAAHFE-UHFFFAOYSA-N
|
O=c1[nH]ccc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc12
| 435.19582
| 4.4673
| 60.5
|
Fc1ccc2c(C3CCN(CCCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
| false
|
SCB-70112977
|
LRQCCVWNHKQSPO-UHFFFAOYSA-N
|
c1ccc2oc(-c3ccc(OCCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1
| 485.21147
| 6.8137
| 64.53
|
Fc1ccc2c(C3CCN(CCCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1
| true
|
SCB-10196795
|
RIDMUSSNFOKJBO-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1
| 467.25842
| 4.8377
| 50.97
|
Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6cc(Cl)ccc6o5)cc4)CC3)noc2c1
| true
|
SCB-62976430
|
SDPWBLYTEKGWLP-UHFFFAOYSA-N
|
c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1
| 505.156848
| 7.077
| 64.53
|
Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)c(F)c4)CC3)noc2c1
| true
|
SCB-48497817
|
SZAARPVLKHDSNR-UHFFFAOYSA-N
|
c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1
| 489.186398
| 6.5627
| 64.53
|
Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
| true
|
SCB-50640389
|
LKVJROOIPKZVDQ-UHFFFAOYSA-N
|
c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1
| 471.19582
| 6.4236
| 64.53
|
Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6s5)cc4)CC3)noc2c1
| false
|
SCB-70270601
|
PVHCQGPPCAOZER-UHFFFAOYSA-N
|
c1ccc2sc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1
| 487.172976
| 6.8921
| 51.39
|
Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1
| true
|
SCB-58443782
|
WAIZFEIVFOBJJX-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1
| 465.279156
| 5.6438
| 41.74
|
Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
| true
|
SCB-10805524
|
BTEMXIHCAGOPHX-UHFFFAOYSA-N
|
c1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
| 467.25842
| 4.4901
| 50.97
|
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