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
|
|---|---|---|---|---|---|---|---|
COc1ccc(N2CCN(CCCN/C(=N\C#N)c3ccccn3)CC2)cc1 | false | SCB-10412378 | CVZMDIHZFOVDBI-UHFFFAOYSA-N | N=C(NCCCN1CCN(c2ccccc2)CC1)c1ccccn1 | 378.216809 | 2.11978 | 76.78 |
COc1cccc(CCc2ccccc2OCCCN2CCN(c3ncccn3)CC2)c1 | false | SCB-76206778 | CYDGNUMWYIAVLK-UHFFFAOYSA-N | c1ccc(CCc2ccccc2OCCCN2CCN(c3ncccn3)CC2)cc1 | 432.252526 | 3.8615 | 50.72 |
N#C/N=C(\NCCCN1CCN(c2ncccn2)CC1)c1ccccn1 | false | SCB-48054012 | DLTDRUFHRWCSNO-UHFFFAOYSA-N | N=C(NCCCN1CCN(c2ncccn2)CC1)c1ccccn1 | 350.196743 | 0.90118 | 93.33 |
O=c1ccc(OCCCN2CCN(c3ncccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1 | true | SCB-47714375 | DGGUHFSQGSCQFM-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCN(c3ncccn3)CC2)nn1-c1ccccc1 | 460.118129 | 2.9204 | 76.38 |
O=c1ccc(OCCCN2CCN(c3nsc4ccccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1 | true | SCB-10032422 | JRPIYPHLXOIWDS-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCN(c3nsc4ccccc34)CC2)nn1-c1ccccc1 | 515.094951 | 4.7401 | 63.49 |
c1ccc2oc(-c3ccc(OCCCN4CCN(c5nsc6ccccc56)CC4)cc3)nc2c1 | true | SCB-43021461 | OTHIKKZLZJYTPI-UHFFFAOYSA-N | c1ccc2oc(-c3ccc(OCCCN4CCN(c5nsc6ccccc56)CC4)cc3)nc2c1 | 470.177647 | 5.6956 | 54.63 |
CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(C)c(C)c3)CC2)c1 | false | SCB-14663772 | ZGGXNCTZASWEAU-UHFFFAOYSA-N | O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1 | 392.246378 | 5.10434 | 49.41 |
CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1 | false | SCB-70854852 | CVIMVOKGOJOOSP-UHFFFAOYSA-N | O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1 | 398.176106 | 5.1409 | 49.41 |
CC(C)C(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1 | true | SCB-23405049 | XZHJITMMAUAOIV-UHFFFAOYSA-N | O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1 | 426.207406 | 5.777 | 49.41 |
CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)CC2)c1 | false | SCB-35321108 | TVUCFWYHYFWZFI-UHFFFAOYSA-N | c1ccc(Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cc1 | 496.168434 | 7.7598 | 41.57 |
CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)cc4)cc3)CC2)c1 | true | SCB-87361984 | INIGBMVFQMXBFW-UHFFFAOYSA-N | c1ccc(Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cc1 | 462.207406 | 7.1064 | 41.57 |
CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)c1 | true | SCB-73351174 | BNQLJQAWDJNCDL-UHFFFAOYSA-N | c1ccc(Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cc1 | 428.246378 | 6.453 | 41.57 |
CN(C)c1ccc(C(=O)NCCCCN2CCC(c3cccc(O)c3)C2)cc1 | true | SCB-68647740 | UVSNDTNJIHHUPU-UHFFFAOYSA-N | O=C(NCCCCN1CCC(c2ccccc2)C1)c1ccccc1 | 381.241627 | 3.4577 | 55.81 |
COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3cccc(NC(C)=O)c3)CC2)C(=O)N1 | false | SCB-37127069 | FWMHZWMPUWAUPL-NDEPHWFRSA-N | O=C1NC=C[C@H](c2ccccc2)N1C(=O)NCCCN1CCC(c2ccccc2)CC1 | 613.27119 | 4.0423 | 129.31 |
COc1ccc(Oc2ccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)cc2)cc1 | false | SCB-70824219 | RBVKMXSYCQGAEL-UHFFFAOYSA-N | c1ccc(Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cc1 | 458.256943 | 6.4616 | 50.8 |
Cc1ccc(C)c(C(=O)CCCN2CCC(c3cc(C)ccc3C)CC2)c1 | true | SCB-52779900 | QPOPFNWPFQDIQV-UHFFFAOYSA-N | O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1 | 363.256215 | 5.76278 | 20.31 |
Cc1ccc(Oc2cccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)c2)cc1 | false | SCB-29230769 | XVSVZEAYULOQSI-UHFFFAOYSA-N | c1ccc(Oc2cccc(CN3CCC(c4ccccc4)CC3)c2)cc1 | 442.262028 | 6.76142 | 41.57 |
O=C(Cc1ccccc1)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1 | true | SCB-28195205 | UIHOENHXMONZDL-UHFFFAOYSA-N | O=C(Cc1ccccc1)Nc1cccc(C2CCN(CCCC(=O)c3ccccc3)CC2)c1 | 474.207406 | 6.3637 | 49.41 |
CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)c1 | true | SCB-30234043 | MJDBJIACJNGVIM-UHFFFAOYSA-N | c1ccc(Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cc1 | 464.227535 | 6.7312 | 41.57 |
CC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1 | true | SCB-87491001 | ZCJYRUIJZMZVJE-UHFFFAOYSA-N | c1ccc(CCN2CCN(c3cccc4ncccc34)CC2)cc1 | 388.226312 | 3.86632 | 48.47 |
CCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1 | true | SCB-34188351 | VIPSEWNPWLYICF-UHFFFAOYSA-N | c1ccc(CCN2CCN(c3cccc4ncccc34)CC2)cc1 | 417.252861 | 4.04932 | 60.5 |
COC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1 | true | SCB-11127085 | WBUCFEOIQMRVHB-UHFFFAOYSA-N | c1ccc(CCN2CCN(c3cccc4ncccc34)CC2)cc1 | 404.221226 | 4.08622 | 57.7 |
Cc1ccc2c(N3CCN(CCc4cccc(N5CCOC5=O)c4)CC3)cccc2n1 | true | SCB-75022823 | ZGKITGMYHCRUFD-UHFFFAOYSA-N | O=C1OCCN1c1cccc(CCN2CCN(c3cccc4ncccc34)CC2)c1 | 416.221226 | 3.86452 | 48.91 |
Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1 | true | SCB-62012629 | SYOADIUGRJTHHU-UHFFFAOYSA-N | O=C(Nc1ccccc1)Nc1cccc(CCN2CCN(c3cccc4ncccc34)CC2)c1 | 465.252861 | 5.55192 | 60.5 |
Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5)c4)CC3)cccc2n1 | true | SCB-10063049 | NHDILTZHICULAX-UHFFFAOYSA-N | O=C(Nc1cccc(CCN2CCN(c3cccc4ncccc34)CC2)c1)c1ccccc1 | 450.241962 | 5.16022 | 48.47 |
Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1 | true | SCB-24417637 | QIJPXEALWJLAOE-UHFFFAOYSA-N | O=C(Nc1cccc(CCN2CCN(c3cccc4ncccc34)CC2)c1)c1cnccn1 | 452.23246 | 3.95022 | 74.25 |
O=C(Cc1cccnc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1 | true | SCB-69566826 | KHZXHSDJSMNYBO-UHFFFAOYSA-N | O=C(Cc1cccnc1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1 | 400.226312 | 3.6275 | 48.47 |
O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1ccc(F)cc1 | true | SCB-17138428 | NTXUZPFGBADASP-UHFFFAOYSA-N | O=S(=O)(NCC1CCN(CCOc2ccccc2)CC1)c1ccccc1 | 410.14757 | 3.0341 | 58.64 |
CC(=O)c1ccc2c(c1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O | true | SCB-11605192 | LLIGDFVOQDLKCR-UHFFFAOYSA-N | O=C1CC(CN2CCC(C(=O)c3ccccc3)CC2)Cc2ccccc21 | 407.189672 | 4.3683 | 54.45 |
CCOC(=O)c1oc2c(c1C)C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2 | false | SCB-10233999 | AKMIHZSKBZGYES-UHFFFAOYSA-N | O=C1CC(CN2CCC(C(=O)c3ccccc3)CC2)Cc2occc21 | 441.195151 | 4.24382 | 76.82 |
CNc1ncc2c(n1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O | true | SCB-82134866 | QALOBVQQEGVYCI-UHFFFAOYSA-N | O=C1CC(CN2CCC(C(=O)c3ccccc3)CC2)Cc2ncncc21 | 396.196154 | 2.9974 | 75.19 |
COC(=O)c1coc2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2 | false | SCB-65910370 | NKKPANFCGMJOFW-UHFFFAOYSA-N | O=C1CC(CN2CCC(C(=O)c3ccccc3)CC2)Cc2occc21 | 413.163851 | 3.5453 | 76.82 |
Cc1noc2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2 | false | SCB-75354521 | NRQAJDJJLLMSNA-UHFFFAOYSA-N | O=C1CC(CN2CCC(C(=O)c3ccccc3)CC2)Cc2oncc21 | 370.169271 | 3.46212 | 63.41 |
O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3occc3C2=O)CC1 | true | SCB-74294789 | GYKDCMFZJCNANX-UHFFFAOYSA-N | O=C(c1ccccc1)C1CCN(CCC2CCc3occc3C2=O)CC1 | 369.174022 | 4.1488 | 50.52 |
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | true | SCB-56362568 | FPCCSQOGAWCVBH-UHFFFAOYSA-N | O=C(c1ccccc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | 395.16452 | 2.4238 | 75.17 |
O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(Cc3ccc(F)cc3)C[C@@H]2O)CC1 | false | SCB-97953233 | MIOMZHKUIQMOIR-GOTSBHOMSA-N | O=C(c1ccccc1)C1CCN(C2CCN(Cc3ccccc3)CC2)CC1 | 414.211885 | 3.4949 | 43.78 |
O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2[nH]ncc21 | true | SCB-49403838 | IOHGCEFLIGUPNB-UHFFFAOYSA-N | O=C1CC(CN2CCC(C(=O)c3ccccc3)CC2)Cc2[nH]ncc21 | 355.169605 | 2.8888 | 66.06 |
O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2cc(-c3ccccc3)ccc21 | false | SCB-74265584 | GAGGYGBCJAECAZ-UHFFFAOYSA-N | O=C1CC(CN2CCC(C(=O)c3ccccc3)CC2)Cc2cc(-c3ccccc3)ccc21 | 441.210407 | 5.8327 | 37.38 |
O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ncncc21 | true | SCB-41748997 | APGISPPDWLSWQA-UHFFFAOYSA-N | O=C1CC(CN2CCC(C(=O)c3ccccc3)CC2)Cc2ncncc21 | 367.169605 | 2.9557 | 63.16 |
O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2oc(-c3ccccc3)cc21 | false | SCB-77853648 | KUGRYKPJVWPSLO-UHFFFAOYSA-N | O=C1CC(CN2CCC(C(=O)c3ccccc3)CC2)Cc2oc(-c3ccccc3)cc21 | 431.189672 | 5.4257 | 50.52 |
O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2occc21 | true | SCB-83263073 | XFBPGUPMMWBWAS-UHFFFAOYSA-N | O=C1CC(CN2CCC(C(=O)c3ccccc3)CC2)Cc2occc21 | 355.158372 | 3.7587 | 50.52 |
O=C1CC(CN2CCN(C(=O)c3ccc(F)cc3)CC2)Cc2occc21 | false | SCB-77561056 | GQRXUEXACDINRE-UHFFFAOYSA-N | O=C1CC(CN2CCN(C(=O)c3ccccc3)CC2)Cc2occc21 | 356.153621 | 2.6218 | 53.76 |
Cc1noc2c1C(=O)CC(CN1CCC(c3c[nH]c4cc(F)ccc34)CC1)C2 | true | SCB-58921395 | GLBUSOXIXYZDKN-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3c[nH]c4ccccc34)CC2)Cc2oncc21 | 381.185255 | 4.22812 | 62.13 |
CC(=O)n1ccc2cc(N3CCN(CCN4Cc5ccccc5C4)C3=O)ccc21 | false | SCB-68167763 | JPTWRZCVSGGHPS-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2[nH]ccc2c1 | 388.189926 | 3.5592 | 48.79 |
CC(C)(C)c1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)cc1 | true | SCB-42655815 | ZQIADMORWXCKPH-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 363.231063 | 4.2419 | 26.79 |
CC(C)Oc1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1 | true | SCB-35357138 | ZDHMHTKEGJLXMO-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 365.210327 | 3.7316 | 36.02 |
CC(C)c1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1 | true | SCB-31046994 | CABPVRYEFMWZCX-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 349.215412 | 4.0678 | 26.79 |
CN1CCN(CCN2CCN(c3cccc(Cl)c3)C2=O)CC1 | true | SCB-11341165 | FJWCYEPZDVUXMR-UHFFFAOYSA-N | O=C1N(CCN2CCNCC2)CCN1c1ccccc1 | 322.156039 | 1.8294 | 30.03 |
COc1cccc(N2CCN(CCN3CCCCCC3)C2=O)c1 | true | SCB-17294516 | ULMBXLAVXIEGRS-UHFFFAOYSA-N | O=C1N(CCN2CCCCCC2)CCN1c1ccccc1 | 317.210327 | 2.8132 | 36.02 |
Cc1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)cn1 | false | SCB-80879307 | UDOMQVLKUAMGED-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccnc1 | 322.179361 | 2.64782 | 39.68 |
Cc1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)s1 | true | SCB-10019583 | TTYSBVYYRWWKNF-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccs1 | 327.140533 | 3.31432 | 26.79 |
Cc1cccc(N2CCN(CCN3CCCCCC3)C2=O)c1 | true | SCB-72596406 | MQISIMYBHGTURV-UHFFFAOYSA-N | O=C1N(CCN2CCCCCC2)CCN1c1ccccc1 | 301.215412 | 3.11302 | 26.79 |
Cc1nc2cc(N3CCN(CCN4Cc5ccccc5C4)C3=O)ccc2s1 | false | SCB-47781256 | REQVSEMEKZOXFG-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2scnc2c1 | 378.151432 | 3.86252 | 39.68 |
N#Cc1cc(N2CCN(CCN3Cc4ccccc4C3)C2=O)ccc1F | true | SCB-42734145 | DGTBKKBZRIVWMP-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 350.154289 | 2.95518 | 50.58 |
N#Cc1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1 | true | SCB-31701158 | JZHYUFZRYZRTGH-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 332.163711 | 2.81608 | 50.58 |
O=C1N(CCN2CCCCCC2)CCN1c1ccccc1 | true | SCB-61640164 | NBYFBVZSSQUNTB-UHFFFAOYSA-N | O=C1N(CCN2CCCCCC2)CCN1c1ccccc1 | 287.199762 | 2.8046 | 26.79 |
O=C1N(CCN2CCCc3sccc3C2)CCN1c1cccc(Cl)c1 | true | SCB-35427709 | KAEBDVFJWYJWBA-UHFFFAOYSA-N | O=C1N(CCN2CCCc3sccc3C2)CCN1c1ccccc1 | 375.117211 | 4.0919 | 26.79 |
O=C1N(CCN2C[C@H]3CC[C@H](CC3)C2)CCN1c1cccc(Cl)c1 | true | SCB-18952618 | JGRQIRDAIIUUCX-IYBDPMFKSA-N | O=C1N(CCN2C[C@H]3CC[C@H](CC3)C2)CCN1c1ccccc1 | 347.17644 | 3.704 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cc(Cl)ccc1Cl | true | SCB-65885518 | VANBZHNBQWYEMT-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1 | 389.106168 | 4.2468 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccc(Cl)c(Cl)c1 | false | SCB-13957739 | OJGCUCNESMAFSG-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1 | 389.106168 | 4.2468 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccc(Cl)cc1 | false | SCB-11477595 | GJGAZYGASNPFFE-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1 | 355.14514 | 3.5934 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cccc(Cl)c1 | true | SCB-13671258 | VASQQZAFIQDBHR-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1 | 355.14514 | 3.5934 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1 | false | SCB-11132910 | WFTWXCASVFKOAM-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1 | 321.184112 | 2.94 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1Cl | true | SCB-49926018 | LKPJQZSWFLAVEV-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1 | 355.14514 | 3.5934 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(Cl)cc(Cl)c1 | true | SCB-43040847 | NAAVWXMUUSRPCW-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 375.090518 | 4.2512 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(Cl)ccc1F | true | SCB-21899935 | SVNHSWOLAOCSKO-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 359.120068 | 3.7369 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(F)cc(Cl)c1 | true | SCB-30553326 | DEPZVFJRGVKNJM-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 359.120068 | 3.7369 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc(Cl)c(Cl)c1 | true | SCB-42111657 | UCEGXYYVNUOUTE-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 375.090518 | 4.2512 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc(F)c(Cl)c1 | true | SCB-80499987 | QOQUTGPQLQCUSD-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 359.120068 | 3.7369 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2occc2c1 | false | SCB-80605828 | HHTPKGOFGTYZBP-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2occc2c1 | 347.163377 | 3.6906 | 39.93 |
O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2sccc2c1 | true | SCB-62349780 | RXPBJKRWQYAHSE-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2sccc2c1 | 363.140533 | 4.1591 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(C(F)(F)F)c1 | true | SCB-78047765 | JJRCKNMPBGKXPO-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 375.155847 | 3.9632 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(Cl)c1 | true | SCB-16402266 | TZQRQWWAQZCVET-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 341.12949 | 3.5978 | 26.79 |
O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(OC(F)(F)F)c1 | true | SCB-94598215 | ZWBIIYBHVNHQOG-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccccc1 | 391.150762 | 3.843 | 36.02 |
O=C1N(CCN2Cc3ccccc3C2)CCN1c1csc2ccccc12 | false | SCB-10832867 | ZVQVWCQOAHBIGN-UHFFFAOYSA-N | O=C1N(CCN2Cc3ccccc3C2)CCN1c1csc2ccccc12 | 363.140533 | 4.1591 | 26.79 |
CC(C)(C)C(=O)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | false | SCB-10076451 | JJISSBKYYCWHFH-UHFFFAOYSA-N | c1ccc(C(SCCNC2CCNCC2)c2ccccc2)cc1 | 446.220341 | 5.4141 | 32.34 |
CC(O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | true | SCB-60949264 | MQDDJWTVOBHYHX-UHFFFAOYSA-N | c1ccc(C(SCCN2CCNCC2)c2ccccc2)cc1 | 406.189041 | 3.7858 | 26.71 |
Fc1ccc(CN2CCC(NCCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | false | SCB-42368924 | JZQOJABCZMOQTR-UHFFFAOYSA-N | c1ccc(CN2CCC(NCCSC(c3ccccc3)c3ccccc3)CC2)cc1 | 470.200355 | 6.1807 | 15.27 |
O=C(c1ccc(F)cc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | false | SCB-94836295 | UUROQRRZHCJWGK-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCC(NCCSC(c2ccccc2)c2ccccc2)CC1 | 484.179619 | 5.8209 | 32.34 |
O=C(c1ccc(F)cc1F)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | false | SCB-21453167 | AWFGXHAQIOOJCD-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCC(NCCSC(c2ccccc2)c2ccccc2)CC1 | 502.170197 | 5.96 | 32.34 |
O=C(c1ccccc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | false | SCB-21857445 | GRDOSKIKNBNPPI-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCC(NCCSC(c2ccccc2)c2ccccc2)CC1 | 466.189041 | 5.6818 | 32.34 |
OC(CNC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1 | false | SCB-22297109 | GHMRSCYBFHYOPJ-UHFFFAOYSA-N | c1ccc(CCCNC2CCN(CCSC(c3ccccc3)c3ccccc3)CC2)cc1 | 496.235991 | 5.445 | 35.5 |
OC(Cc1ccccc1)CN1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | false | SCB-66272167 | LEPYGHSZGURSOB-UHFFFAOYSA-N | c1ccc(CCCN2CCC(NCCSC(c3ccccc3)c3ccccc3)CC2)cc1 | 496.235991 | 5.445 | 35.5 |
CC(C)(C)CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1 | false | SCB-81189434 | BCJCHJGSBADBFH-UHFFFAOYSA-N | O=C(NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21)c1ccccc1 | 535.190566 | 6.5319 | 51.18 |
CC(C)CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1 | false | SCB-48714735 | ATMSNHXEYRRTQU-UHFFFAOYSA-N | O=C(NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21)c1ccccc1 | 521.174916 | 6.1418 | 51.18 |
CC(C)N1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1 | true | SCB-61807262 | PRDAXZPQPYWOJJ-UHFFFAOYSA-N | O=C(NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21)c1ccccc1 | 507.159266 | 5.8942 | 51.18 |
CCC(CC)CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1 | false | SCB-37794683 | OXZIYWHPJYKWLZ-UHFFFAOYSA-N | O=C(NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21)c1ccccc1 | 549.206216 | 6.922 | 51.18 |
CCCC(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 | true | SCB-87671805 | NHLNXRIZUSPOSP-UHFFFAOYSA-N | c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2 | 411.182588 | 3.9485 | 51.18 |
CCCC(CCC)C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 | false | SCB-11775273 | KPULVFIDUFPCCH-UHFFFAOYSA-N | c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2 | 467.245188 | 5.3648 | 51.18 |
CCCN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1 | true | SCB-97588485 | YCWWVMILONBSIH-UHFFFAOYSA-N | O=C(NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21)c1ccccc1 | 507.159266 | 5.8958 | 51.18 |
CCN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1 | true | SCB-31506984 | WXQFNASFTKDHTC-UHFFFAOYSA-N | O=C(NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21)c1ccccc1 | 493.143616 | 5.5057 | 51.18 |
CCOc1c(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)sc2ccccc12 | true | SCB-72331025 | XUTRVIHVFHKDOS-UHFFFAOYSA-N | O=C(NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21)c1cc2ccccc2s1 | 545.165224 | 6.0756 | 60.41 |
CCOc1ccc2ccccc2c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 | true | SCB-82071659 | GBAMNIHBRPISDN-UHFFFAOYSA-N | O=C(NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21)c1cccc2ccccc12 | 539.208803 | 6.0141 | 60.41 |
CCOc1csc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)c1 | true | SCB-10498619 | RHBLTDJVNDWGHH-UHFFFAOYSA-N | O=C(NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21)c1cccs1 | 495.149574 | 4.9224 | 60.41 |
CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc32)CC1 | false | SCB-88092261 | XVHMGSVEPAPMBT-UHFFFAOYSA-N | O=C(Nc1ccccc1)N1c2ccccc2N=C(N2CCNCC2)c2ccccc21 | 513.088993 | 6.6561 | 51.18 |
CN1CCN(C2=Nc3cc(Cl)ccc3N(N)c3ccccc32)CC1 | true | SCB-17207955 | KAGSOBJQFAROBR-UHFFFAOYSA-N | c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2 | 341.140723 | 2.9909 | 48.1 |
CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)/C=C/c3ccccc3)c3ccccc32)CC1 | false | SCB-39283697 | SRVIPQXGTQCEKQ-SDNWHVSQSA-N | O=C(/C=C/c1ccccc1)NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21 | 471.182588 | 4.8618 | 51.18 |
CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C(F)(F)F)c3ccccc32)CC1 | false | SCB-39231088 | UISZGTKWUGURNK-UHFFFAOYSA-N | c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2 | 437.123023 | 3.7107 | 51.18 |
CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C3CCCCC3)c3ccccc32)CC1 | false | SCB-49956153 | KLNKJWNIWSXCQK-UHFFFAOYSA-N | O=C(NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21)C1CCCCC1 | 451.213888 | 4.7287 | 51.18 |
CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCC3CCCC3)c3ccccc32)CC1 | false | SCB-46054679 | HINWGODKQABLIJ-UHFFFAOYSA-N | O=C(CCC1CCCC1)NN1c2ccccc2N=C(N2CCNCC2)c2ccccc21 | 465.229538 | 5.1188 | 51.18 |