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
|
|---|---|---|---|---|---|---|---|
CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1 | true | SCB-47542462 | ZKZFPRUSWCYSGT-UHFFFAOYSA-N | O=C(c1cccc(CN2CCN(c3ccccc3)CC2)c1)N1CCCCC1 | 421.272927 | 4.4221 | 36.02 |
CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3=O)c2)CC1 | true | SCB-86113127 | RTJRXNDVJCWGSK-UHFFFAOYSA-N | O=C1CCCCN1Cc1cccc(CN2CCN(c3ccccc3)CC2)c1 | 421.272927 | 4.3085 | 36.02 |
CC(C)Oc1ccccc1N1CCN(Cc2ccccc2CN2CCCCC2=O)CC1 | true | SCB-34359524 | BKOZXYDJNCUNBD-UHFFFAOYSA-N | O=C1CCCCN1Cc1ccccc1CN1CCN(c2ccccc2)CC1 | 421.272927 | 4.3085 | 36.02 |
COc1ccccc1N1CCN(CC2COCC(c3ccccc3)(c3ccccc3)O2)CC1 | true | SCB-56447227 | FBWZMWVPZRCOTO-UHFFFAOYSA-N | c1ccc(N2CCN(CC3COCC(c4ccccc4)(c4ccccc4)O3)CC2)cc1 | 444.241293 | 4.1764 | 34.17 |
COc1ccccc1N1CCN(C[C@H]2OCCOC2(c2ccccc2)c2ccccc2)CC1 | false | SCB-75194816 | UJRXZWAABVTTPQ-HHHXNRCGSA-N | c1ccc(N2CCN(C[C@H]3OCCOC3(c3ccccc3)c3ccccc3)CC2)cc1 | 444.241293 | 4.1764 | 34.17 |
N#C/N=C(\NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1 | false | SCB-90162077 | UYPUJSDZUUVYIA-UHFFFAOYSA-N | N=C(NCCCN1CCN(c2ccccc2)CC1)c1ccncc1 | 382.167272 | 2.76458 | 67.55 |
CCOc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1 | false | SCB-26658982 | NHUMMWMTKRGTLW-UHFFFAOYSA-N | N=C(NCCCN1CCN(c2ccccc2)CC1)c1ccccn1 | 392.23246 | 2.50988 | 76.78 |
C#Cc1cccn1C1CCN(Cc2ccccc2)CC1 | false | SCB-91650303 | CNGQSMFIQRDDKI-UHFFFAOYSA-N | c1ccc(CN2CCC(n3cccc3)CC2)cc1 | 264.162649 | 3.3065 | 8.17 |
C(#Cc1cccn1C1CCN(Cc2ccccc2)CC1)c1ccccc1 | false | SCB-85746260 | LGKGAIBCFWVOCC-UHFFFAOYSA-N | C(#Cc1cccn1C1CCN(Cc2ccccc2)CC1)c1ccccc1 | 340.193949 | 4.725 | 8.17 |
C[Si](C)(C)C#Cc1cccn1C1CCN(Cc2ccccc2)CC1 | false | SCB-18409707 | KUZDNSHRAHWGBG-UHFFFAOYSA-N | c1ccc(CN2CCC(n3cccc3)CC2)cc1 | 336.202175 | 4.5541 | 8.17 |
Ic1cccn1C1CCN(Cc2ccccc2)CC1 | false | SCB-56150407 | LZMIVAWAFVXKJL-UHFFFAOYSA-N | c1ccc(CN2CCC(n3cccc3)CC2)cc1 | 366.059297 | 3.9298 | 8.17 |
N#CC(C#N)=Cc1cccn1C1CCN(Cc2ccccc2)CC1 | false | SCB-67432876 | WHTUEKIFAXDIRP-UHFFFAOYSA-N | c1ccc(CN2CCC(n3cccc3)CC2)cc1 | 316.168797 | 3.75576 | 55.75 |
N#CC(C#N)=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1 | false | SCB-28930066 | BUGYAANIQPCORQ-UHFFFAOYSA-N | c1ccc(CN2CCC(n3cccc3)CC2)cc1 | 316.168797 | 3.75576 | 55.75 |
O=Cc1cccn1C1CCN(Cc2ccccc2)CC1 | false | SCB-71748971 | DYCKCLZHSRKOSL-UHFFFAOYSA-N | c1ccc(CN2CCC(n3cccc3)CC2)cc1 | 268.157563 | 3.1377 | 25.24 |
O=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1 | false | SCB-10798910 | NIMADOZRRAVFFL-UHFFFAOYSA-N | c1ccc(CN2CCC(n3cccc3)CC2)cc1 | 268.157563 | 3.1377 | 25.24 |
c1ccc(CN2CCC(n3ccc(-c4cnco4)c3)CC2)cc1 | false | SCB-97493939 | ASGPPKHUWWRTLM-UHFFFAOYSA-N | c1ccc(CN2CCC(n3ccc(-c4cnco4)c3)CC2)cc1 | 307.168462 | 3.9802 | 34.2 |
c1ccc(CN2CCC(n3cccc3-c3cnco3)CC2)cc1 | true | SCB-93355428 | JTHXHSNJAJMWTQ-UHFFFAOYSA-N | c1ccc(CN2CCC(n3cccc3-c3cnco3)CC2)cc1 | 307.168462 | 3.9802 | 34.2 |
C(#Cc1ccc2[nH]ccc2c1)CCN1CC=C(c2ccccc2)CC1 | true | SCB-10727453 | OAJVHYXJWDAZTN-UHFFFAOYSA-N | C(#Cc1ccc2[nH]ccc2c1)CCN1CC=C(c2ccccc2)CC1 | 326.178299 | 4.6988 | 19.03 |
C(#Cc1ccc2c(c1)OCCO2)CCN1CC=C(c2ccccc2)CC1 | true | SCB-50350669 | CRULMHGTCPWBCB-UHFFFAOYSA-N | C(#Cc1ccc2c(c1)OCCO2)CCN1CC=C(c2ccccc2)CC1 | 345.172879 | 3.9887 | 21.7 |
C(#Cc1ccc2occc2c1)CCN1CC=C(c2ccccc2)CC1 | true | SCB-22770679 | SAPVVBMVHBHWPK-UHFFFAOYSA-N | C(#Cc1ccc2occc2c1)CCN1CC=C(c2ccccc2)CC1 | 327.162314 | 4.9637 | 16.38 |
C(#Cc1ccccc1)CCN1CC=C(c2ccccc2)CC1 | true | SCB-21066149 | LVLZJQZUFDAJLN-UHFFFAOYSA-N | C(#Cc1ccccc1)CCN1CC=C(c2ccccc2)CC1 | 287.1674 | 4.2175 | 3.24 |
C(#Cc1ccccn1)CCN1CC=C(c2ccccc2)CC1 | true | SCB-10774451 | ODQASWLALUMZKF-UHFFFAOYSA-N | C(#Cc1ccccn1)CCN1CC=C(c2ccccc2)CC1 | 288.162649 | 3.6125 | 16.13 |
C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1 | true | SCB-64870586 | QNTNWSQRMBFBSH-UHFFFAOYSA-N | C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1 | 288.162649 | 3.6125 | 16.13 |
C(#Cc1ccncc1)CCN1CC=C(c2ccccc2)CC1 | true | SCB-27585800 | VPUYNZMAEQVXFX-UHFFFAOYSA-N | C(#Cc1ccncc1)CCN1CC=C(c2ccccc2)CC1 | 288.162649 | 3.6125 | 16.13 |
C(#Cc1cnc2ccccc2c1)CCN1CC=C(c2ccccc2)CC1 | true | SCB-69832564 | VNMWEXMNOPGWQX-UHFFFAOYSA-N | C(#Cc1cnc2ccccc2c1)CCN1CC=C(c2ccccc2)CC1 | 338.178299 | 4.7657 | 16.13 |
C(#Cc1cncc2ccccc12)CCN1CC=C(c2ccccc2)CC1 | true | SCB-32455249 | CPBVYXALZPNTBE-UHFFFAOYSA-N | C(#Cc1cncc2ccccc12)CCN1CC=C(c2ccccc2)CC1 | 338.178299 | 4.7657 | 16.13 |
COc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1 | true | SCB-42121988 | DRTKYNKXTWRNKR-UHFFFAOYSA-N | C(#Cc1ccccc1)CCN1CC=C(c2ccccc2)CC1 | 317.177964 | 4.2261 | 12.47 |
Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1 | true | SCB-99545891 | STFIELBPKGAKNX-UHFFFAOYSA-N | C(#Cc1ccccc1)CCN1CC=C(c2ccccc2)CC1 | 302.178299 | 3.7997 | 29.26 |
Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cn1 | true | SCB-28040650 | KAPNJGZVRYPTJW-UHFFFAOYSA-N | C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1 | 303.173548 | 3.1947 | 42.15 |
Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)nc1 | true | SCB-85705689 | LPLZFZAIOWVRTJ-UHFFFAOYSA-N | C(#Cc1ccccn1)CCN1CC=C(c2ccccc2)CC1 | 303.173548 | 3.1947 | 42.15 |
Nc1cccc(C#CCCN2CC=C(c3ccccc3)CC2)c1 | true | SCB-94726362 | KHTVRVDYYAMNRK-UHFFFAOYSA-N | C(#Cc1ccccc1)CCN1CC=C(c2ccccc2)CC1 | 302.178299 | 3.7997 | 29.26 |
Nc1ccccc1C#CCCN1CC=C(c2ccccc2)CC1 | true | SCB-75566507 | ANMMAXZZUOHCED-UHFFFAOYSA-N | C(#Cc1ccccc1)CCN1CC=C(c2ccccc2)CC1 | 302.178299 | 3.7997 | 29.26 |
Oc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1 | true | SCB-21766801 | JLZXBPBMBUIBQC-UHFFFAOYSA-N | C(#Cc1ccccc1)CCN1CC=C(c2ccccc2)CC1 | 303.162314 | 3.9231 | 23.47 |
C1=C(c2ccccc2)CCN(CCCCc2ccncc2)C1 | true | SCB-96480902 | JHVGMVBCFXYAFS-UHFFFAOYSA-N | C1=C(c2ccccc2)CCN(CCCCc2ccncc2)C1 | 292.193949 | 4.1936 | 16.13 |
C1=C(c2ccccc2)CCN(CCc2c[nH]c3ncccc23)C1 | true | SCB-97929048 | RRNSUOWXTVZIKJ-UHFFFAOYSA-N | C1=C(c2ccccc2)CCN(CCc2c[nH]c3ncccc23)C1 | 303.173548 | 3.8947 | 31.92 |
C1=C(c2ccccc2)CCN(Cc2cn(-c3ccccc3)nn2)C1 | true | SCB-98456322 | VEDCYFFCKNISSG-UHFFFAOYSA-N | C1=C(c2ccccc2)CCN(Cc2cn(-c3ccccc3)nn2)C1 | 316.168797 | 3.5566 | 33.95 |
C1=C(c2ccccn2)CCN(CCCCc2ccncc2)C1 | true | SCB-29964691 | JRSQWUYARZZTAX-UHFFFAOYSA-N | C1=C(c2ccccn2)CCN(CCCCc2ccncc2)C1 | 293.189198 | 3.5886 | 29.02 |
C1=C(c2ccc3ccccc3c2)CCN(CCCCc2ccncc2)C1 | true | SCB-10569492 | UFKFJODSTRHACQ-UHFFFAOYSA-N | C1=C(c2ccc3ccccc3c2)CCN(CCCCc2ccncc2)C1 | 342.209599 | 5.3468 | 16.13 |
C1=C(c2cccs2)CCN(CCCCc2ccncc2)C1 | true | SCB-41211340 | FXHUAMJZVUMXSB-UHFFFAOYSA-N | C1=C(c2cccs2)CCN(CCCCc2ccncc2)C1 | 298.15037 | 4.2551 | 16.13 |
COc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1 | false | SCB-10730392 | PJSIDKBGHZEVKT-UHFFFAOYSA-N | C1=C(c2ccccc2)CCN(CCCCc2ccncc2)C1 | 322.204513 | 4.2022 | 25.36 |
Cc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1 | true | SCB-10548114 | MQSPGQTTXPUUKH-UHFFFAOYSA-N | C1=C(c2ccccc2)CCN(CCCCc2ccncc2)C1 | 306.209599 | 4.50202 | 16.13 |
Clc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1 | true | SCB-43673686 | QSHYUCHOHNOYKS-UHFFFAOYSA-N | C1=C(c2ccccc2)CCN(CCCCc2ccncc2)C1 | 326.154976 | 4.847 | 16.13 |
Fc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1 | false | SCB-39575674 | MQHLBMYDUSNRHH-UHFFFAOYSA-N | C1=C(c2ccccc2)CCN(CCCCc2ccncc2)C1 | 310.184527 | 4.3327 | 16.13 |
C1=C(/C=C/c2ccccc2)CCN(CCc2cc3ccc[nH]c-3n2)C1 | false | SCB-30701213 | ZCOIFCGQTTYDFL-CMDGGOBGSA-N | C1=C(/C=C/c2ccccc2)CCN(CCc2cc3ccc[nH]c-3n2)C1 | 329.189198 | 4.4025 | 31.92 |
c1c[nH]c2nc(CN3CCc4ccccc4C3)cc-2c1 | true | SCB-10722500 | ZNJRNDKOAPREMV-UHFFFAOYSA-N | c1c[nH]c2nc(CN3CCc4ccccc4C3)cc-2c1 | 263.142248 | 3.0728 | 31.92 |
c1ccc(CCC2CCN(Cc3cc4ccc[nH]c-4n3)CC2)cc1 | true | SCB-70917309 | DZHAENXWCJQFRP-UHFFFAOYSA-N | c1ccc(CCC2CCN(Cc3cc4ccc[nH]c-4n3)CC2)cc1 | 319.204848 | 4.3593 | 31.92 |
C1=C(c2c[nH]c3ccccc23)CCN(CCCCc2ccncc2)C1 | true | SCB-28000636 | WOVOLFXUPUQCAS-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(CCCCc2ccncc2)C1 | 331.204848 | 4.6749 | 31.92 |
C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | true | SCB-10686818 | TYKXLUMYKFFSJE-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 288.162649 | 4.4572 | 19.03 |
C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccco2)C1 | true | SCB-23568742 | YYBRTGMBVYRIBV-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccco2)C1 | 278.141913 | 4.0502 | 32.17 |
C1=C(c2c[nH]c3ccccc23)CCN(Cc2cccs2)C1 | true | SCB-89405745 | SLQCIADZTNONHH-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2cccs2)C1 | 294.11907 | 4.5187 | 19.03 |
CC(C)Oc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1 | true | SCB-10081667 | SHLNXAGTOHBRSE-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 346.204513 | 5.2444 | 28.26 |
CC(C)Oc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1 | true | SCB-81102007 | QEHDNJNWBKJWNE-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2cccs2)C1 | 352.160934 | 5.3059 | 28.26 |
CCOc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1 | true | SCB-27018279 | RRNWJHLPCRSTSO-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 332.188863 | 4.8559 | 28.26 |
COc1ccc(CN2CC=C(c3c[nH]c4ccc(OC(C)C)cc34)CC2)cc1 | true | SCB-86425095 | AAPNNVKAQPYKAA-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 376.215078 | 5.253 | 37.49 |
COc1ccc(CN2CC=C(c3c[nH]c4ccc(OC)cc34)CC2)cc1 | true | SCB-68144487 | CXNXVMOAPQHKNR-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 348.183778 | 4.4744 | 37.49 |
COc1ccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)cc1 | true | SCB-95962592 | HDARUHQXURTTIH-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 318.173213 | 4.4658 | 28.26 |
COc1ccc2[nH]cc(C3=CCN(Cc4cc(=O)[nH]c5ccccc45)CC3)c2c1 | true | SCB-71591852 | PQCUTSKJJPRTSW-UHFFFAOYSA-N | O=c1cc(CN2CC=C(c3c[nH]c4ccccc34)CC2)c2ccccc2[nH]1 | 385.179027 | 4.3073 | 61.12 |
COc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1 | true | SCB-73518342 | ALXBTSBMBMBYHQ-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 318.173213 | 4.4658 | 28.26 |
COc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1 | true | SCB-64504958 | DSEBSOFOVQJJPG-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2cccs2)C1 | 324.129634 | 4.5273 | 28.26 |
COc1cccc(CN2CC=C(c3c[nH]c4ccc(OC(C)C)cc34)CC2)c1 | true | SCB-61721513 | PLHMPZNPSSULOM-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 376.215078 | 5.253 | 37.49 |
COc1cccc(CN2CC=C(c3c[nH]c4ccc(OC)cc34)CC2)c1 | true | SCB-80725912 | WJNOYXHHRTXPLU-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 348.183778 | 4.4744 | 37.49 |
COc1cccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)c1 | true | SCB-65411840 | ALKXNIXXISSQFE-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 318.173213 | 4.4658 | 28.26 |
Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1 | true | SCB-59393587 | OFJQZOJUBWFTCD-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 457.159076 | 4.97752 | 65.2 |
Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1 | true | SCB-64164907 | OEOARPDKGPPHKL-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 441.188626 | 4.46322 | 65.2 |
Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1 | true | SCB-35436541 | NRCXEKMXTNZWIS-UHFFFAOYSA-N | O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 443.143426 | 4.58742 | 65.2 |
Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1 | true | SCB-64487508 | DCQKCNGVYBRKSC-UHFFFAOYSA-N | O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 427.172976 | 4.07312 | 65.2 |
Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1 | true | SCB-54104792 | JZITTWLVHKXCFK-UHFFFAOYSA-N | O=S(=O)(NCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 429.127776 | 4.19732 | 65.2 |
Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1 | true | SCB-78105357 | PPJOGRKQEBFCCR-UHFFFAOYSA-N | O=S(=O)(NCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 413.157326 | 3.68302 | 65.2 |
O=C1c2ccccc2C(=O)N1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1 | true | SCB-11306058 | NECJNLXOJRDELU-UHFFFAOYSA-N | O=C1c2ccccc2C(=O)N1CCCCN1CC=C(c2c[nH]c3ccccc23)CC1 | 417.185255 | 4.4725 | 56.41 |
O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1 | true | SCB-46276191 | OLGZPJJHZDCBMO-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 477.104453 | 5.3225 | 65.2 |
O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1 | true | SCB-81060009 | SZFUWLHTOXSEDK-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 461.134004 | 4.8082 | 65.2 |
O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc2ccccc2c1 | true | SCB-10767465 | OHLNGDFTLNKGPO-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccc2ccccc2c1 | 493.159076 | 5.8223 | 65.2 |
O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1 | true | SCB-10006248 | KRHFNHTVKDCQGV-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 477.104453 | 5.3225 | 65.2 |
O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1 | true | SCB-10947412 | QPXZVVCTRSBLHN-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 461.134004 | 4.8082 | 65.2 |
O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1 | true | SCB-84200457 | DRKYMKSMHOHHEL-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 459.13834 | 4.3747 | 85.43 |
O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1 | true | SCB-10845658 | MWYBVUIRVLYACR-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccc2ccccc2c1 | 477.188626 | 5.308 | 65.2 |
O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1 | true | SCB-11247684 | ZUCSOBCLXFCURA-UHFFFAOYSA-N | O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 463.088803 | 4.9324 | 65.2 |
O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1 | true | SCB-10355061 | BSCIANYCCSTXPP-UHFFFAOYSA-N | O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 447.118354 | 4.4181 | 65.2 |
O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc2ccccc2c1 | true | SCB-17128213 | GDOGDBXKIOVXLE-UHFFFAOYSA-N | O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccc2ccccc2c1 | 479.143426 | 5.4322 | 65.2 |
O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1 | true | SCB-91429312 | HQRNKAQTZUDDEM-UHFFFAOYSA-N | O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 463.088803 | 4.9324 | 65.2 |
O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1 | true | SCB-77313371 | COYPHMJWMCMIIQ-UHFFFAOYSA-N | O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 447.118354 | 4.4181 | 65.2 |
O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1 | true | SCB-60545754 | LPJJPPHJSYTROB-UHFFFAOYSA-N | O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 445.12269 | 3.9846 | 85.43 |
O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc2ccccc12 | true | SCB-54637756 | OBVJYSIRBVCCNU-UHFFFAOYSA-N | O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1cccc2ccccc12 | 479.143426 | 5.4322 | 65.2 |
O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1 | true | SCB-32618039 | IVUIBIRRERFFHX-UHFFFAOYSA-N | O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccc2ccccc2c1 | 463.172976 | 4.9179 | 65.2 |
O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1 | true | SCB-98915999 | IGATXMWTNQVGPI-UHFFFAOYSA-N | O=S(=O)(NCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 449.073153 | 4.5423 | 65.2 |
O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1 | true | SCB-10706524 | KZEYXTUKYCDDAJ-UHFFFAOYSA-N | O=S(=O)(NCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 433.102704 | 4.028 | 65.2 |
O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc2ccccc2c1 | true | SCB-69085122 | BXCDGOZRLHWEFT-UHFFFAOYSA-N | O=S(=O)(NCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccc2ccccc2c1 | 465.127776 | 5.0421 | 65.2 |
O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1 | true | SCB-64476850 | QSXMGLLVLGBRNL-UHFFFAOYSA-N | O=S(=O)(NCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 449.073153 | 4.5423 | 65.2 |
O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1 | true | SCB-70003102 | GCJWCPYQXHZURA-UHFFFAOYSA-N | O=S(=O)(NCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 433.102704 | 4.028 | 65.2 |
O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc2ccccc12 | true | SCB-33408628 | UEDMFDWWGVDRAR-UHFFFAOYSA-N | O=S(=O)(NCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1cccc2ccccc12 | 465.127776 | 5.0421 | 65.2 |
O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1 | true | SCB-67315430 | MJKPZFAVGMHXNU-UHFFFAOYSA-N | O=S(=O)(NCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccc2ccccc2c1 | 449.157326 | 4.5278 | 65.2 |
C1=C(c2nc3ccccc3[nH]2)CCN(Cc2ccccc2)C1 | false | SCB-38313591 | WWKHLSANYDLDKY-UHFFFAOYSA-N | C1=C(c2nc3ccccc3[nH]2)CCN(Cc2ccccc2)C1 | 289.157898 | 3.8522 | 31.92 |
C1=C(c2nc3ccccc3o2)CCN(Cc2ccccc2)C1 | true | SCB-10300887 | LMRUSDUZVDKYMF-UHFFFAOYSA-N | C1=C(c2nc3ccccc3o2)CCN(Cc2ccccc2)C1 | 290.141913 | 4.1171 | 29.27 |
C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1 | true | SCB-64847665 | LGUXLRSWEKEXMZ-UHFFFAOYSA-N | C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1 | 306.11907 | 4.5856 | 16.13 |
CCOc1ccc2[nH]cc(C3=CCN(Cc4ccc(OC)cc4)CC3)c2c1 | true | SCB-35253185 | QNKSLKGYJQJCTC-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 362.199428 | 4.8645 | 37.49 |
CCOc1ccc2[nH]cc(C3=CCN(Cc4cccc(OC)c4)CC3)c2c1 | true | SCB-49568732 | LNXJKTLOXRPPBG-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1 | 362.199428 | 4.8645 | 37.49 |
CCOc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1 | true | SCB-55434724 | PQOIAGPIJULJKW-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2cccs2)C1 | 338.145284 | 4.9174 | 28.26 |
COc1ccc2[nH]cc(C3=CCN(Cc4ccco4)CC3)c2c1 | true | SCB-32594052 | JYPYFLTYYNRKCH-UHFFFAOYSA-N | C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccco2)C1 | 308.152478 | 4.0588 | 41.4 |
Clc1ccc(CN2CC=C(c3nc4ccccc4[nH]3)CC2)cc1 | true | SCB-80900459 | LVNLYIFCFLRMMH-UHFFFAOYSA-N | C1=C(c2nc3ccccc3[nH]2)CCN(Cc2ccccc2)C1 | 323.118925 | 4.5056 | 31.92 |
Clc1ccc2[nH]c(C3=CCN(Cc4ccccc4)CC3)nc2c1 | true | SCB-68755757 | FTCUBQDATNLTBT-UHFFFAOYSA-N | C1=C(c2nc3ccccc3[nH]2)CCN(Cc2ccccc2)C1 | 323.118925 | 4.5056 | 31.92 |