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
|
|---|---|---|---|---|---|---|---|
O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1cccc2ccccc12
| false
|
SCB-45995618
|
AVTQCLISYQTDGJ-RKZNWXTNSA-N
|
O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1cccc2ccccc12
| 364.215078
| 3.744
| 41.57
|
O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1cccc2ccccc12
| false
|
SCB-63406754
|
ZDGGIHYVFAXCLZ-LDLYASANSA-N
|
O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1cccc2ccccc12
| 360.183778
| 4.3582
| 45.48
|
O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1ccccc1
| false
|
SCB-17435842
|
MKDFWWSSCBFLQD-ADUSGHPRSA-N
|
O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1ccccc1
| 314.199428
| 2.5908
| 41.57
|
O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccc(Cl)cc1[N+](=O)[O-]
| false
|
SCB-81530790
|
IHFKUUHNHKRBIO-QKDCVEJESA-N
|
O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccccc1
| 389.114234
| 3.7666
| 88.62
|
COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OC)CC2
| false
|
SCB-89419135
|
CKJPETQDQGIHJS-UHFFFAOYSA-N
|
O=C(NCCN1CCc2ccccc2C1)c1ccccc1
| 384.204907
| 2.80892
| 60.03
|
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(Br)cc1)CC2
| true
|
SCB-11038406
|
PCLRRDSRKSMPGP-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 480.104855
| 4.6516
| 61.8
|
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(C#N)cc1)CC2
| true
|
SCB-24646089
|
IGMYCJFCNUVBNZ-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 427.189592
| 3.76078
| 85.59
|
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(Cl)cc1)CC2
| true
|
SCB-65090899
|
GLVQEUAFPSVVKQ-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 436.15537
| 4.5425
| 61.8
|
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(F)cc1)CC2
| true
|
SCB-88446886
|
QMHQSKUJOYRTHB-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 420.184921
| 4.0282
| 61.8
|
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(I)c(OC)c1)CC2
| true
|
SCB-82275804
|
JIOUQSMHLCSGTJ-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 558.101555
| 4.5023
| 71.03
|
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(I)cc1)CC2
| true
|
SCB-27344385
|
RQSWCCACWBNPPO-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 528.090991
| 4.4937
| 61.8
|
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(Br)c1)CC2
| true
|
SCB-75841422
|
QYAUUWJPEUPHAT-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 480.104855
| 4.6516
| 61.8
|
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(C#N)c1)CC2
| true
|
SCB-21375232
|
XFLGSSQRQNMLNA-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 427.189592
| 3.76078
| 85.59
|
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(Cl)c1)CC2
| true
|
SCB-10488066
|
DJIHVEIRASRGEQ-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 436.15537
| 4.5425
| 61.8
|
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccccc1Br)CC2
| true
|
SCB-10547135
|
AGUIOVNIFLIHLU-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 480.104855
| 4.6516
| 61.8
|
COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccccc1OC)CC2
| true
|
SCB-14466697
|
PKBLQXOBPRBPQT-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 432.204907
| 3.8977
| 71.03
|
COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccc(F)cc3)c3ccccc31)CC2
| true
|
SCB-10247452
|
SAUWBVJOXSKPQX-UHFFFAOYSA-N
|
c1ccc(-c2cn(CCCCN3CCc4ccccc4C3)c3ccccc23)cc1
| 458.236956
| 6.3031
| 26.63
|
COc1cc2c(cc1OC)CN(Cc1ccccc1CNC(=O)c1ccc(C#N)cc1)CC2
| true
|
SCB-98139272
|
CLAAZMXUBMWYHD-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 441.205242
| 4.06378
| 74.59
|
COc1ccc(C(=O)NCc2ccccc2CN2CCc3cc(OC)c(O)cc3C2)cc1
| true
|
SCB-13225257
|
QRRPJFYRWJVNBL-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 432.204907
| 3.8977
| 71.03
|
COc1cccc(C(=O)NCc2ccccc2CN2CCc3cc(OC)c(O)cc3C2)c1
| true
|
SCB-86505142
|
QHGCDJHEAXDUFX-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 432.204907
| 3.8977
| 71.03
|
N#Cc1ccc(C(=O)NCc2ccccc2CN2CCc3cc(O)c(O)cc3C2)cc1
| true
|
SCB-64578514
|
QEYMQXWYAIZBBS-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 413.173942
| 3.45778
| 96.59
|
O=C(NCc1ccccc1CN1CCc2cc(O)c(O)cc2C1)c1cccc(Br)c1
| true
|
SCB-11436803
|
PTUSEMHIKWRSIP-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 466.089205
| 4.3486
| 72.8
|
N#Cc1cccc(C(=O)NCc2ccccc2CN2CCc3cc(O)c(O)cc3C2)c1
| true
|
SCB-30982289
|
WRUNDYWPHKJEIH-UHFFFAOYSA-N
|
O=C(NCc1ccccc1CN1CCc2ccccc2C1)c1ccccc1
| 413.173942
| 3.45778
| 96.59
|
COc1ccc(C)cc1C(=O)NCCN1C2C3C4CC5C6C4C2C6C1(O)C53
| false
|
SCB-98918522
|
ZOAKYUHDXICZSY-UHFFFAOYSA-N
|
O=C(NCCN1C2C3C4CC5C6C4C2C6C1C53)c1ccccc1
| 366.194343
| 1.49392
| 61.8
|
Cc1ccc(-c2cc3[nH]c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1
| false
|
SCB-10858729
|
DSHAQKQNBSNNEJ-UHFFFAOYSA-N
|
O=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2)CC1
| 463.177503
| 3.46892
| 77.13
|
Cc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1
| false
|
SCB-10803753
|
OAUFPDQMACFAMN-UHFFFAOYSA-N
|
O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2)CC1
| 463.177503
| 3.46892
| 77.13
|
O=c1[nH]c2[nH]c(-c3ccc(Cl)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
| false
|
SCB-10658099
|
XRHMVCVKZQLVNP-UHFFFAOYSA-N
|
O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2)CC1
| 483.12288
| 3.8139
| 77.13
|
O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
| true
|
SCB-80331663
|
RCUUBRFHZZUGFH-UHFFFAOYSA-N
|
O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2)CC1
| 449.161853
| 3.1605
| 77.13
|
O=c1[nH]c2cc(-c3ccc(Cl)cc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
| false
|
SCB-89834702
|
DMQPHRQAXQYLGW-UHFFFAOYSA-N
|
O=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2)CC1
| 483.12288
| 3.8139
| 77.13
|
O=c1[nH]c2cc(-c3ccccc3Cl)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
| true
|
SCB-10459686
|
FMDAKEXJKXHJKI-UHFFFAOYSA-N
|
O=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2)CC1
| 483.12288
| 3.8139
| 77.13
|
O=c1[nH]c2cc[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
| true
|
SCB-80646741
|
SZUAWSHWOGGCTK-UHFFFAOYSA-N
|
O=c1[nH]c2cc[nH]c2c(=O)n1CCN1CCN(c2ccccc2)CC1
| 373.130553
| 1.4935
| 77.13
|
Cc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1
| true
|
SCB-28584691
|
BUGWHHJMDZILIY-UHFFFAOYSA-N
|
O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2)CC1
| 463.177503
| 3.46892
| 77.13
|
O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
| true
|
SCB-40692023
|
QMMPFJGZOGDNHT-UHFFFAOYSA-N
|
O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2)CC1
| 483.12288
| 3.8139
| 77.13
|
COc1ccc2[nH]c(C)c(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1
| true
|
SCB-74073991
|
YVYFBBDHUFSWDX-UHFFFAOYSA-N
|
c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
| 376.178693
| 4.78282
| 70.42
|
COc1ccc2[nH]cc(CCNCc3ccc(-c4cnc5ccccc5c4)o3)c2c1
| false
|
SCB-60384016
|
LDFDHYVHCWAUGE-UHFFFAOYSA-N
|
c1ccc2ncc(-c3ccc(CNCCc4c[nH]c5ccccc45)o3)cc2c1
| 397.179027
| 5.317
| 63.08
|
COc1cccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c12
| true
|
SCB-67684953
|
CZLSEABFCZWLAR-UHFFFAOYSA-N
|
c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
| 362.163043
| 4.4744
| 70.42
|
Oc1ccc(-c2ccc(CNCCc3c[nH]c4cc(F)ccc34)o2)cc1
| true
|
SCB-71226568
|
MZAZKADMJHOUAD-UHFFFAOYSA-N
|
c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
| 350.143056
| 4.6049
| 61.19
|
Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccc(F)cc34)o2)cc1
| true
|
SCB-69590248
|
YKUHLXRZNYUNSP-UHFFFAOYSA-N
|
c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
| 350.143056
| 4.6049
| 61.19
|
Oc1ccc(-c2ccc(CNCCc3c[nH]c4ncc(F)cc34)o2)cc1
| true
|
SCB-63901105
|
VTRMFVAGEAFJTR-UHFFFAOYSA-N
|
c1ccc(-c2ccc(CNCCc3c[nH]c4ncccc34)o2)cc1
| 351.138305
| 3.9999
| 74.08
|
O=C1Cc2cc(C(=O)CCCN3CCc4ccccc4C3)ccc2N1
| false
|
SCB-12579727
|
GJUWVTJJMMQPAO-UHFFFAOYSA-N
|
O=C1Cc2cc(C(=O)CCCN3CCc4ccccc4C3)ccc2N1
| 334.168128
| 3.2024
| 49.41
|
COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OCCc1ccccc1
| false
|
SCB-51109847
|
QCBXRMVDVAHCPR-UHFFFAOYSA-N
|
c1ccc(CCOc2cccc(CCN3C4C5C6CC7C8C6C4C8C3C75)c2)cc1
| 429.230394
| 3.6197
| 41.93
|
Cc1ccnc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)c1
| false
|
SCB-16301423
|
DQPPITADMDONIT-UHFFFAOYSA-N
|
O=C1NC(CCN2CCN(c3ccccn3)CC2)c2ccccc21
| 336.195011
| 2.38682
| 48.47
|
Cc1nc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)sc1C
| false
|
SCB-11349296
|
RTOJYNJWSUUREU-UHFFFAOYSA-N
|
O=C1NC(CCN2CCN(c3nccs3)CC2)c2ccccc21
| 356.167082
| 2.75674
| 48.47
|
COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cccc2ncccc12
| true
|
SCB-76005332
|
RQZXKTXKVVCWAG-UHFFFAOYSA-N
|
O=S(=O)(c1cccc2ncccc12)n1cc(C2=CCNCC2)c2ccccc21
| 419.130363
| 3.8118
| 73.22
|
O=S(=O)(c1ccc2cccnc2c1)n1cc(C2=CCNCC2)c2cc(Cl)ccc21
| false
|
SCB-81202737
|
MSWZLRLBKLDMKM-UHFFFAOYSA-N
|
O=S(=O)(c1ccc2cccnc2c1)n1cc(C2=CCNCC2)c2ccccc21
| 423.080825
| 4.4566
| 63.99
|
O=S(=O)(c1ccc2ncccc2c1)n1cc(C2=CCNCC2)c2ccccc21
| false
|
SCB-90926335
|
FMHRYVOSEYAEHQ-UHFFFAOYSA-N
|
O=S(=O)(c1ccc2ncccc2c1)n1cc(C2=CCNCC2)c2ccccc21
| 389.119798
| 3.8032
| 63.99
|
O=S(=O)(c1ccccc1Cl)n1cc(C2=CCNCC2)c2ccccc21
| false
|
SCB-13836057
|
WJCGMHIIDQGXLP-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)n1cc(C2=CCNCC2)c2ccccc21
| 372.069926
| 3.9084
| 51.1
|
O=S(=O)(c1ccccc1F)n1cc(C2=CCNCC2)c2ccccc21
| false
|
SCB-17812942
|
WIXPGFSAQJCJED-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)n1cc(C2=CCNCC2)c2ccccc21
| 356.099477
| 3.3941
| 51.1
|
Cc1ccc(-c2cc(C(=O)NCCCCN3CCOCC3)n[nH]2)s1
| false
|
SCB-10330104
|
LNYAFSUULCKJLV-UHFFFAOYSA-N
|
O=C(NCCCCN1CCOCC1)c1cc(-c2cccs2)[nH]n1
| 348.161997
| 2.28882
| 70.25
|
O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2ccc(Cl)cc2Cl)CC1
| true
|
SCB-64039663
|
XLZXIDKEIKKBGP-UHFFFAOYSA-N
|
O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2ccccc2)CC1
| 470.164017
| 5.0063
| 31.72
|
O=C(/C=C/c1ccccc1)NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1
| true
|
SCB-36199680
|
REVIOUORWMQFEZ-FMQUCBEESA-N
|
O=C(/C=C/c1ccccc1)NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1
| 467.293663
| 5.3935
| 35.58
|
O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
| true
|
SCB-11389591
|
SYEUZBHYJOPLBK-QGOAFFKASA-N
|
O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
| 487.23904
| 5.6568
| 35.58
|
O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
| true
|
SCB-40494806
|
DUIAUYDNVUUFBK-VHEBQXMUSA-N
|
O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
| 453.278013
| 5.0034
| 35.58
|
O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C1CCCCC1
| true
|
SCB-34622132
|
BYOXBMSRXGFRQY-UHFFFAOYSA-N
|
O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1
| 467.270341
| 5.5237
| 35.58
|
O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccs1
| true
|
SCB-50727237
|
CUKXVIBQJUBHRB-UHFFFAOYSA-N
|
O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccs1
| 467.179811
| 5.3187
| 35.58
|
N#Cc1ccc2cc(CN3CCN(c4ccccc4Cl)CC3)[nH]c2c1
| true
|
SCB-29541569
|
WZJWRRMYYXEGFD-UHFFFAOYSA-N
|
c1ccc(N2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1
| 350.129824
| 4.01518
| 46.06
|
Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
| true
|
SCB-40159040
|
NCKUNUUYANLHKE-UHFFFAOYSA-N
|
c1ccc(C(c2ccccc2)N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
| 477.205025
| 6.3044
| 19.37
|
Cc1c(-c2ccc(Cl)cc2)noc1C1CCN(CCc2ccccc2)CC1
| false
|
SCB-41788093
|
CCWCGSVNRVVPNM-UHFFFAOYSA-N
|
c1ccc(CCN2CCC(c3cc(-c4ccccc4)no3)CC2)cc1
| 380.165541
| 5.72552
| 29.27
|
Cc1c(C2CCN(CCc3ccccc3)CC2)n[nH]c1-c1ccc(Cl)cc1
| true
|
SCB-58554672
|
GNGQVEIKYIVCPC-UHFFFAOYSA-N
|
c1ccc(CCN2CCC(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
| 379.181526
| 5.46062
| 31.92
|
Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
| false
|
SCB-11299119
|
QDMAKDIDFJTXEL-UHFFFAOYSA-N
|
c1ccc(CCN2CCC(c3cc(-c4ccccc4)on3)CC2)cc1
| 380.165541
| 5.72552
| 29.27
|
Clc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)[nH]n2)cc1
| true
|
SCB-81887966
|
YCDXELFFFUYKMO-UHFFFAOYSA-N
|
c1ccc(CCN2CCC(c3cc(-c4ccccc4)n[nH]3)CC2)cc1
| 365.165875
| 5.1522
| 31.92
|
Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)no3)CC2)cc1
| true
|
SCB-47031178
|
BKCOTBJYDGSUFC-UHFFFAOYSA-N
|
c1ccc(CN2CCC(c3cc(-c4ccccc4)no3)CC2)cc1
| 386.095269
| 6.028
| 29.27
|
Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)on3)CC2)cc1
| true
|
SCB-21411974
|
IGAYGUGEWYBNRY-UHFFFAOYSA-N
|
c1ccc(CN2CCC(c3cc(-c4ccccc4)on3)CC2)cc1
| 386.095269
| 6.028
| 29.27
|
Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1
| true
|
SCB-46970049
|
YATPAHDOUJPRNV-UHFFFAOYSA-N
|
c1ccc(CN2CCC(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
| 385.111253
| 5.7631
| 31.92
|
Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
| true
|
SCB-36139769
|
IUVSEUFHPNITEQ-UHFFFAOYSA-N
|
c1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
| 405.185255
| 3.9811
| 37.83
|
Cc1cccc(S(=O)(=O)n2ccc3c(N4CCNCC4)nc4ccccc4c32)c1
| false
|
SCB-10187183
|
IPEQZSDWFQRQIF-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
| 406.146347
| 3.14452
| 67.23
|
O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
| false
|
SCB-27033993
|
MUFITXOADYQFSV-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
| 426.091725
| 3.4895
| 67.23
|
O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
| false
|
SCB-74886470
|
QNKGTIWNFNPEJL-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
| 410.121275
| 2.9752
| 67.23
|
c1ccc2c(c1)CCC2CN1CCN(c2cccc3c2OCCO3)CC1
| true
|
SCB-66010605
|
DGDISGPTQDNJPR-UHFFFAOYSA-N
|
c1ccc2c(c1)CCC2CN1CCN(c2cccc3c2OCCO3)CC1
| 350.199428
| 3.3098
| 24.94
|
O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
| true
|
SCB-66338829
|
JEYKHDMZDCZJFI-UHFFFAOYSA-N
|
O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
| 454.15941
| 4.7009
| 48.47
|
c1ccc2c(c1)CN(CCCCc1nc3ccccc3s1)C2
| true
|
SCB-65733228
|
KTLWNSMULUTOGN-UHFFFAOYSA-N
|
c1ccc2c(c1)CN(CCCCc1nc3ccccc3s1)C2
| 308.13472
| 4.6348
| 16.13
|
O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
| true
|
SCB-17340899
|
FPLHVKDUVQOWKV-UHFFFAOYSA-N
|
O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
| 404.221226
| 3.579
| 61.61
|
c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCO4)CC1)C2
| true
|
SCB-21193586
|
QJPPEMXOOWNICQ-UHFFFAOYSA-N
|
c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCO4)CC1)C2
| 336.183778
| 2.7472
| 24.94
|
NS(=O)(=O)c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
| false
|
SCB-83863326
|
WNUQCGWXPNGORO-NRFANRHFSA-N
|
c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
| 401.177313
| 2.1601
| 75.87
|
N#Cc1ccc2[nH]c(CN3CCN(c4ccc(F)cc4)CC3)cc2c1
| false
|
SCB-75793829
|
VEYSGMPQWOSGTB-UHFFFAOYSA-N
|
c1ccc(N2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1
| 334.159375
| 3.50088
| 46.06
|
Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
| false
|
SCB-73346521
|
YBAWYTYNMZWMMJ-UHFFFAOYSA-N
|
c1ccc(CNCCc2c[nH]c3ccccc23)cc1
| 398.141754
| 4.9185
| 37.05
|
NC(=O)c1ccccc1OCCCN1CC=C(c2cn(Cc3ccccc3)c3ccccc23)CC1
| true
|
SCB-13506895
|
FPGKBFKWSRCNIW-UHFFFAOYSA-N
|
C1=C(c2cn(Cc3ccccc3)c3ccccc23)CCN(CCCOc2ccccc2)C1
| 465.241627
| 5.3467
| 60.49
|
NC(=O)c1ccccc1OCCCN1CCC(c2cn(Cc3ccccc3)c3ccccc23)CC1
| true
|
SCB-59774697
|
SJIGBFSVBCOEAP-UHFFFAOYSA-N
|
c1ccc(Cn2cc(C3CCN(CCCOc4ccccc4)CC3)c3ccccc32)cc1
| 467.257277
| 5.437
| 60.49
|
NC(=O)c1ccccc1OCCCNCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
| true
|
SCB-93475621
|
STHXBYBOTUFDBJ-UHFFFAOYSA-N
|
O=S(=O)(c1ccccc1)n1cc(CCNCCCOc2ccccc2)c2ccccc21
| 477.172227
| 3.5784
| 103.42
|
NC(=O)c1ccccc1OCCCNCCc1cn(Cc2ccccc2)c2ccccc12
| true
|
SCB-73540012
|
AXEPKFMEASEADG-UHFFFAOYSA-N
|
c1ccc(Cn2cc(CCNCCCOc3ccccc3)c3ccccc32)cc1
| 427.225977
| 4.3897
| 69.28
|
O=C1c2ccccc2C(=O)N1CCCCN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
| true
|
SCB-62450636
|
UPEDKGWAXYKNLY-UHFFFAOYSA-N
|
O=C1c2ccccc2C(=O)N1CCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1
| 501.218305
| 5.5135
| 43.86
|
O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
| false
|
SCB-87998318
|
RSBRWYJAUXCERN-UHFFFAOYSA-N
|
O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
| 320.152478
| 3.4897
| 61.96
|
O=C(CCCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
| false
|
SCB-72057359
|
UBBCYDDYWOHYNA-UHFFFAOYSA-N
|
O=C(CCCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
| 334.168128
| 3.8798
| 61.96
|
OC12C3C4CC5C6C4C1C6C(C53)N2CC1CCCCC1
| false
|
SCB-63483333
|
RRBNCHNWWUXYEM-UHFFFAOYSA-N
|
C1CCC(CN2C3C4C5CC6C7C5C3C7C2C64)CC1
| 271.193614
| 2.3272
| 23.47
|
O=C1c2ccccc2CCCN1CCN1CCC(n2c(O)nc3cc(F)ccc32)CC1
| true
|
SCB-58815571
|
KOTITFQGTVUMBT-UHFFFAOYSA-N
|
O=C1c2ccccc2CCCN1CCN1CCC(n2cnc3ccccc32)CC1
| 422.211804
| 3.6065
| 61.6
|
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