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
|
|---|---|---|---|---|---|---|---|
Fc1ccc2c(C3CCN(CCCOc4ccc(CCc5nc6ccccc6o5)cc4)CC3)noc2c1 | true | SCB-52963896 | JZZWBHDXYLOBGC-UHFFFAOYSA-N | c1ccc2oc(CCc3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1 | 499.22712 | 6.5418 | 64.53 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1 | true | SCB-66246894 | XOGYORIOPYTSDW-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1 | 437.247855 | 5.2112 | 41.74 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4Cl)CC3)noc2c1 | true | SCB-38201955 | HBSZYLFXYCHZJR-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1 | 471.208883 | 5.8646 | 41.74 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)c(F)c4)CC3)noc2c1 | true | SCB-85881164 | GSRZQXGOVFSDAD-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)cc4)CC3)noc2c1 | 469.254084 | 5.7404 | 41.74 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)cc4)CC3)noc2c1 | true | SCB-19180930 | UHHNLJHQYLBBSB-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)cc4)CC3)noc2c1 | 451.263506 | 5.6013 | 41.74 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)cc4F)CC3)noc2c1 | true | SCB-63348438 | FFUYAMBLAURQHK-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)cc4)CC3)noc2c1 | 469.254084 | 5.7404 | 41.74 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)c(Cl)c4)CC3)noc2c1 | true | SCB-45080811 | PMQRGOWDOYXFIQ-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1 | 487.203798 | 5.101 | 50.97 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)c(F)c4)CC3)noc2c1 | true | SCB-73207134 | KBVUBEVDDDEKLM-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1 | 471.233348 | 4.5867 | 50.97 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1 | true | SCB-96673884 | WQWHPPMEWVYOCN-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1 | 453.24277 | 4.4476 | 50.97 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4Cl)CC3)noc2c1 | true | SCB-10649538 | LJDQVOLRQLNUCX-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1 | 487.203798 | 5.101 | 50.97 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4F)CC3)noc2c1 | true | SCB-92283489 | VWHFISHLSCXQIT-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1 | 471.233348 | 4.5867 | 50.97 |
Fc1ccc2c(C3CCN(CCCOc4ccc(Cc5nc6ccccc6o5)cc4)CC3)noc2c1 | true | SCB-24015927 | DRXDGURYDDKZLG-UHFFFAOYSA-N | c1ccc2oc(Cc3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1 | 485.21147 | 6.3474 | 64.53 |
Fc1ccc2c(C3CCN(CCCOc4cccc(-c5nc6ccccc6o5)c4)CC3)noc2c1 | false | SCB-10687363 | NBVRWKVJYNXODW-UHFFFAOYSA-N | c1cc(OCCCN2CCC(c3noc4ccccc34)CC2)cc(-c2nc3ccccc3o2)c1 | 471.19582 | 6.4236 | 64.53 |
N#Cc1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1 | true | SCB-46151581 | VKBFMHFLVAOXFJ-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 482.17879 | 4.11888 | 90.44 |
Nc1ccc2c(c1)C(=O)C(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2 | true | SCB-90701920 | IIHJPCWUEQCUOZ-UHFFFAOYSA-N | O=C1c2ccccc2CCC1CCN1CCC(c2noc3ccccc23)CC1 | 407.200905 | 4.5639 | 72.36 |
Nc1ccc2c(c1)C(O)C(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2 | true | SCB-49544797 | LNIMWHNBBWKUND-UHFFFAOYSA-N | c1ccc2c(c1)CCC(CCN1CCC(c3noc4ccccc34)CC1)C2 | 409.216555 | 4.4146 | 75.52 |
O=C(/C=C/c1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | false | SCB-98695845 | ACVKASDZKIGIQP-RMKNXTFCSA-N | O=C(/C=C/c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 447.232205 | 5.0983 | 49.58 |
O=C(C1CC1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | false | SCB-41722683 | PNNVAGBIUSAROP-UHFFFAOYSA-N | O=C(C1CC1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 385.216555 | 3.7949 | 49.58 |
O=C(CCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 | true | SCB-19738245 | ICTOAQCFEMKCKY-UHFFFAOYSA-N | O=C(CCCCCN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 | 489.24277 | 5.4249 | 66.65 |
O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 | true | SCB-58453702 | BVYIKBKMXWQFAK-UHFFFAOYSA-N | O=C(CCCCN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 | 489.24277 | 5.4249 | 66.65 |
O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 | true | SCB-46205594 | ACOZPXLCYUQMHS-UHFFFAOYSA-N | O=C(CCCCN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 | 475.22712 | 5.0348 | 66.65 |
O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 | true | SCB-15653614 | XFIZVBIFOVFBPT-UHFFFAOYSA-N | O=C(CCCN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 | 475.22712 | 5.0348 | 66.65 |
O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 | true | SCB-53134170 | LFATXWJLBURBCJ-UHFFFAOYSA-N | O=C(CCCN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 | 461.21147 | 4.6447 | 66.65 |
O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1F)CCC(=O)N3CC2 | true | SCB-29368206 | HRYNNLANCWSUBU-UHFFFAOYSA-N | O=C(CCCN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 | 479.202048 | 4.7838 | 66.65 |
O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1F)CCN3C(=O)CC2 | true | SCB-10415057 | RAHZYUSXDZLMAQ-UHFFFAOYSA-N | O=C(CCCN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 | 479.202048 | 4.7838 | 66.65 |
O=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 | true | SCB-70339961 | GBQJCMTWZANREL-UHFFFAOYSA-N | O=C(CCN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 | 461.21147 | 4.6447 | 66.65 |
O=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 | true | SCB-30369669 | BPGYRASDFSWJJG-UHFFFAOYSA-N | O=C(CCN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 | 447.19582 | 4.2546 | 66.65 |
O=C(CN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 | true | SCB-25665427 | FDSBLWKKDJSSNF-UHFFFAOYSA-N | O=C(CN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 | 447.19582 | 4.2546 | 66.65 |
O=C(NCc1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | false | SCB-21249802 | HJHUWAOPWTWHFZ-UHFFFAOYSA-N | O=C(NCc1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 450.243104 | 4.7681 | 61.61 |
O=C(Nc1ccc(Cl)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | true | SCB-10391007 | VLJMUNAYNSOADQ-UHFFFAOYSA-N | O=C(Nc1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 470.188482 | 5.7438 | 61.61 |
O=C(Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1ccccc1 | false | SCB-41645931 | PPGVMDHDFFCWER-UHFFFAOYSA-N | O=C(Nc1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1)c1ccccc1 | 473.21147 | 5.8677 | 67.6 |
O=C(c1ccc(F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | true | SCB-26681706 | LLCDNEZIGKXTHL-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 439.207134 | 4.8378 | 49.58 |
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | true | SCB-23429258 | MDDIQOVPASQTPR-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 466.201634 | 4.6069 | 92.72 |
O=C(c1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | false | SCB-44397458 | OKXFTOMIQUABNL-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 421.216555 | 4.6987 | 49.58 |
O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]ncc21 | true | SCB-39160127 | GQVQHZLEHMPPJD-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2[nH]ncc21 | 368.164854 | 3.3147 | 75.02 |
O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2cc(-c3ccccc3)ccc21 | true | SCB-21102328 | NVAPLAXQQUNGEK-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2cc(-c3ccccc3)ccc21 | 454.205656 | 6.2586 | 46.34 |
O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2nc(-c3ccccc3)ncc21 | true | SCB-42102196 | LSEUGCSNKVUOIA-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2nc(-c3ccccc3)ncc21 | 456.196154 | 5.0486 | 72.12 |
O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21 | true | SCB-85806896 | LFHRZNSXQMBPEO-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2nc(N3CCCC3)sc21 | 454.183875 | 4.6483 | 62.47 |
O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ncncc21 | true | SCB-56746783 | ZOGCPCPBHXLAHX-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2ncncc21 | 380.164854 | 3.3816 | 72.12 |
O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2oc(-c3ccccc3)cc21 | true | SCB-11337364 | VMIRJSPUFWFFPK-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2oc(-c3ccccc3)cc21 | 444.184921 | 5.8516 | 59.48 |
O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21 | true | SCB-40404727 | RJXYBXCQVVCCAR-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2occc21 | 368.153621 | 4.1846 | 59.48 |
O=C1CC(c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2O1 | true | SCB-99951020 | AKQZHGSOGBAINA-UHFFFAOYSA-N | O=C1CC(c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2O1 | 514.226786 | 6.4465 | 64.8 |
O=C1CCc2cc(C(O)CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 | true | SCB-50266782 | HRYKMSOBBFZAAT-UHFFFAOYSA-N | O=C1CCc2cc(CCCCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CC3 | 477.24277 | 4.8855 | 69.81 |
O=C1CCc2cc(C(O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 | true | SCB-11289552 | XAWSBCLNNJQTCA-UHFFFAOYSA-N | O=C1CCc2cc(CCCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CC3 | 463.22712 | 4.4954 | 69.81 |
O=C1CCc2cc(C(O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3 | true | SCB-93536595 | HUQUTKNQWAXHNZ-UHFFFAOYSA-N | O=C1CCc2cc(CCCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CCC3 | 477.24277 | 4.8855 | 69.81 |
O=C1CCc2cc(C(O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 | true | SCB-83530330 | UMHCMHNLJIHAIA-UHFFFAOYSA-N | O=C1CCc2cc(CCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CC3 | 449.21147 | 4.1053 | 69.81 |
O=C1CCc2cc(C(O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3 | true | SCB-11390487 | AQABOYBLRCLUDJ-UHFFFAOYSA-N | O=C1CCc2cc(CCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CCC3 | 463.22712 | 4.4954 | 69.81 |
O=C1CCc2cc(CCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 | true | SCB-75034193 | AFEOSDDRQFZPOQ-UHFFFAOYSA-N | O=C1CCc2cc(CCCCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CC3 | 461.247855 | 5.3946 | 49.58 |
O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 | true | SCB-38638033 | UIXQJBAAWGMZKH-UHFFFAOYSA-N | O=C1CCc2cc(CCCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CC3 | 447.232205 | 5.0045 | 49.58 |
O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3 | true | SCB-53887788 | BGMZWQCMFIMJGX-UHFFFAOYSA-N | O=C1CCc2cc(CCCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CCC3 | 461.247855 | 5.3946 | 49.58 |
O=C1CCc2cc(CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 | true | SCB-59419410 | VMAHGGSWNXWLAH-UHFFFAOYSA-N | O=C1CCc2cc(CCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CC3 | 433.216555 | 4.6144 | 49.58 |
O=C1CCc2cc(CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3 | true | SCB-73491957 | CCFCUIZGGIRPTG-UHFFFAOYSA-N | O=C1CCc2cc(CCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CCC3 | 447.232205 | 5.0045 | 49.58 |
O=C1COc2ccccc2N1CCCN1CCC(c2noc3cc(F)ccc23)CC1 | true | SCB-23350006 | LSCKFBHTQUPRNT-UHFFFAOYSA-N | O=C1COc2ccccc2N1CCCN1CCC(c2noc3ccccc23)CC1 | 409.18017 | 3.962 | 58.81 |
O=C1c2cc([N+](=O)[O-])ccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1 | true | SCB-55376944 | XCJLVDRQFATWPP-UHFFFAOYSA-N | O=C1c2ccccc2CCC1CCN1CCC(c2noc3ccccc23)CC1 | 437.175084 | 4.8899 | 89.48 |
O=C1c2ccoc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1 | true | SCB-32069594 | QKOGDLJCRXBSED-UHFFFAOYSA-N | O=C1c2ccoc2CCC1CCN1CCC(c2noc3ccccc23)CC1 | 382.169271 | 4.5747 | 59.48 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccc(Cl)cc2s1 | true | SCB-17383676 | ZMIWRRKLVCCVBJ-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 521.10099 | 5.7731 | 75.44 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1 | true | SCB-65053593 | GXZWKZAOGQRNTL-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 487.139962 | 5.1197 | 75.44 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1 | true | SCB-10704902 | BOERTKKBWLOLLH-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1 | 499.089946 | 5.2118 | 75.44 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1 | true | SCB-75631321 | DCVQHBNYAZYIKB-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1 | 483.119497 | 4.6975 | 75.44 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(OC(F)(F)F)cc1 | true | SCB-61020225 | KQKAKONSXJYMCD-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1 | 515.15019 | 4.8036 | 84.67 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1 | true | SCB-59339542 | LMPJCXOOACXKHV-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 | 515.144569 | 5.7116 | 75.44 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1 | true | SCB-87653601 | LSCFXOJSPYZWQQ-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 | 481.183541 | 5.0582 | 75.44 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12 | true | SCB-10229147 | NLQDMIUSBFMXRV-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1cccc2ccccc12 | 481.183541 | 5.0582 | 75.44 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2scnc12 | true | SCB-22521676 | ZLGZCZCALIKICJ-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1cccc2scnc12 | 488.135211 | 4.5147 | 88.33 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1 | false | SCB-10776279 | BDBDYFWUCQEXEB-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1cccs1 | 437.124312 | 3.9665 | 75.44 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cnc2ccccn12 | false | SCB-18132885 | PDHFVQWVURJQTK-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1cnc2ccccn12 | 471.174039 | 3.5527 | 92.74 |
O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12 | true | SCB-10856687 | CUNIDKSASOTBGS-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1csc2ccccc12 | 487.139962 | 5.1197 | 75.44 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccc(Cl)cc2s1 | true | SCB-10129264 | XTENPQMXIHRLGV-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 507.085339 | 5.383 | 75.44 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1 | true | SCB-30342786 | SNDXGGDDBIUIIR-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 473.124312 | 4.7296 | 75.44 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1 | true | SCB-72037328 | WASWXYVTAUBCDE-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1 | 485.074296 | 4.8217 | 75.44 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1 | true | SCB-24211699 | FQRIRCXYLMTNDU-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1 | 469.103847 | 4.3074 | 75.44 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(OC(F)(F)F)cc1 | true | SCB-63750402 | XRUQWQMSCMPGRN-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1 | 501.13454 | 4.4135 | 84.67 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1 | true | SCB-70933594 | MAKSMZIXXYIHFQ-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 | 501.128919 | 5.3215 | 75.44 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1 | true | SCB-50192891 | MCYLXTMEEBXVDF-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 | 467.167891 | 4.6681 | 75.44 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12 | true | SCB-11340962 | MUGRBHXUBJDHNE-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1cccc2ccccc12 | 467.167891 | 4.6681 | 75.44 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2scnc12 | false | SCB-65036421 | IJJVMTLWQBMFNW-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1cccc2scnc12 | 474.119561 | 4.1246 | 88.33 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1 | true | SCB-89442886 | FKKQLJVJIIRDRI-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1cccs1 | 423.108662 | 3.5764 | 75.44 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cnc2ccccn12 | true | SCB-51207532 | OOTYIPXZQVEHNY-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1cnc2ccccn12 | 457.158389 | 3.1626 | 92.74 |
O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12 | true | SCB-11431745 | NJJMNKOVGYIOBG-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1csc2ccccc12 | 473.124312 | 4.7296 | 75.44 |
O=S(=O)(NCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1 | true | SCB-23778582 | UBEFEBGEUSHFSH-UHFFFAOYSA-N | O=S(=O)(NCCN1CCC(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 | 453.152241 | 4.278 | 75.44 |
O=S(=O)(NCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12 | true | SCB-50782462 | ZHUCAIBXMOFDCR-UHFFFAOYSA-N | O=S(=O)(NCCN1CCC(c2noc3ccccc23)CC1)c1cccc2ccccc12 | 453.152241 | 4.278 | 75.44 |
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | true | SCB-12832692 | LIHYUCWMNKTEOX-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 525.170926 | 5.266 | 66.65 |
O=S(=O)(c1ccc(F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | true | SCB-44732062 | GNCRPWYTCHAPIC-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 475.174119 | 4.3863 | 66.65 |
O=S(=O)(c1ccc2ccccc2c1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | false | SCB-58569481 | YAHZDJRNIZQDPA-UHFFFAOYSA-N | O=S(=O)(c1ccc2ccccc2c1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 507.199191 | 5.4004 | 66.65 |
O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1 | true | SCB-24249966 | AAYBHLNWKYXETD-OAQYLSRUSA-N | O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCC(c2noc3ccccc23)CC1 | 508.19444 | 4.9379 | 79.54 |
O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1 | true | SCB-31833388 | AAYBHLNWKYXETD-NRFANRHFSA-N | O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCC(c2noc3ccccc23)CC1 | 508.19444 | 4.9379 | 79.54 |
O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | false | SCB-59083743 | AOLAMVAYRSUIEG-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 457.183541 | 4.2472 | 66.65 |
O=S(=O)(c1cccs1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | false | SCB-55207162 | YZYIYQMLWCJONZ-UHFFFAOYSA-N | O=S(=O)(c1cccs1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 463.139962 | 4.3087 | 66.65 |
O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1 | true | SCB-94831312 | XPLJHFADXYVMHJ-QFIPXVFZSA-N | O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCC(c2noc3ccccc23)CC1 | 508.19444 | 4.9379 | 79.54 |
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CCN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1 | false | SCB-23045570 | KGGXIQVQMXDMDX-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)N1CCC(CCN2CCC(c3noc4ccccc34)CC2)CC1 | 516.184269 | 4.5455 | 109.79 |
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1 | true | SCB-47714028 | RTIUOKVMNZFXBZ-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 502.168619 | 4.1554 | 109.79 |
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC(CN3CCC(c4noc5cc(F)ccc45)CC3)C2)cc1 | false | SCB-10768623 | PMMHODXRSGYPAS-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)N1CCCC(CN2CCC(c3noc4ccccc34)CC2)C1 | 502.168619 | 4.1554 | 109.79 |
O=[N+]([O-])c1ccc2c(c1)C(O)C(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2 | true | SCB-50257358 | SUDIGTAQRKSJKD-UHFFFAOYSA-N | c1ccc2c(c1)CCC(CCN1CCC(c3noc4ccccc34)CC1)C2 | 439.190735 | 4.7406 | 92.64 |
O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)c1 | true | SCB-95859935 | NMXHWSGOIHHSLD-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 502.168619 | 4.1554 | 109.79 |
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | true | SCB-47467644 | ROSOQGNSHDTFEN-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 502.168619 | 4.1554 | 109.79 |
O=c1c2c(c(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)nn1-c1ccc(Cl)c(Cl)c1)CCCC2 | true | SCB-39179224 | PGIHYZYFXHVWLJ-UHFFFAOYSA-N | O=c1c2c(c(OCCCN3CCC(c4noc5ccccc45)CC3)nn1-c1ccccc1)CCCC2 | 570.160074 | 6.3469 | 73.39 |
O=c1c2ccccc2c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1 | true | SCB-49092251 | MBONXCLAMMNLIZ-UHFFFAOYSA-N | O=c1c2ccccc2c(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 566.128774 | 6.6213 | 73.39 |
O=c1cc(-c2ccc(F)cc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1 | true | SCB-53160123 | NHVPTHMDFCUGJP-UHFFFAOYSA-N | O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 530.201714 | 6.918 | 68.71 |
O=c1cc(-c2ccccc2)c2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1 | true | SCB-96321875 | NGQMIUZGTLTNIT-UHFFFAOYSA-N | O=c1cc(-c2ccccc2)c2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 514.1904 | 5.3596 | 88.94 |
O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1 | true | SCB-10247595 | GKSPYGYNVWVOQQ-UHFFFAOYSA-N | O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 512.211136 | 6.7789 | 68.71 |