$SMI<FC(F)(F)c1ccccc1C2=NCC(=O)Nc3ccc(Cl)cc23>
TS<200202222308.34>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<FC(F)(F)c1ccccc1C2=NCC(=O)Nc3ccc(Cl)cc23>
STATUS<FMOL>
FRAGLIST<0,145,189,75,201,139;[1*H].[2*H].[2*H].[4*]Cl.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1C(F)(F)F>
CHARGE<0>
HEAVY<26>
MOLWT<339.74>
ROT<2>
HBD<2>
HBA<6>
CP<3.204000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2)c3ccccc3N(CCO)C1=O>
TS<200202222308.56>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2)c3ccccc3N(CCO)C1=O>
STATUS<FMOL>
FRAGLIST<0,53,75,171,139,1;[2*H].[4*H].[2*]C.[1*]CCO.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<24>
MOLWT<294.38>
ROT<3>
HBD<1>
HBA<6>
CP<2.380000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2F)c3cc(N)ccc3N(CCCl)C1=O>
TS<200202222309.06>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2F)c3cc(N)ccc3N(CCCl)C1=O>
STATUS<FMOL>
FRAGLIST<0,41,193,175,139,1;[2*H].[2*]C.[4*]N.[1*]CCCl.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<26>
MOLWT<345.83>
ROT<3>
HBD<1>
HBA<6>
CP<2.293000;0;4.73>
|
$SMI<Clc1ccc2N(CCOCC3CC3)C(=O)CN=C(c4ccccc4)c2c1>
TS<200202222308.56>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Clc1ccc2N(CCOCC3CC3)C(=O)CN=C(c4ccccc4)c2c1>
STATUS<FMOL>
FRAGLIST<0,61,189,171,139,139;[2*H].[2*H].[4*]Cl.[1*]CCOCC1CC1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<29>
MOLWT<369.90>
ROT<6>
HBD<1>
HBA<7>
CP<4.214000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2Cl)c3ccccc3N(C)C1=O>
TS<200202222309.04>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2Cl)c3ccccc3N(C)C1=O>
STATUS<FMOL>
FRAGLIST<0,147,139,139,77,1;[2*H].[4*H].[1*]C.[2*]C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<23>
MOLWT<298.79>
ROT<1>
HBD<0>
HBA<5>
CP<2.990000;0;4.73>
|
$SMI<Clc1ccccc1C2=NCC(=O)N(CCC#N)c3ccc(C#C)cc23>
TS<200202222309.09>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Clc1ccccc1C2=NCC(=O)N(CCC#N)c3ccc(C#C)cc23>
STATUS<FMOL>
FRAGLIST<0,181,147,139,139,33;[2*H].[2*H].[1*]CCC#N.[4*]C#C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<27>
MOLWT<347.82>
ROT<3>
HBD<0>
HBA<6>
CP<2.479000;0;4.73>
|
$SMI<CC1(Cc2c[nH]c3ccccc23)N=C(c4ccccc4)c5cc(ccc5NC1=O)[N+](=O)[O-]>
TS<200202222309.07>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1(Cc2c[nH]c3ccccc23)N=C(c4ccccc4)c5cc(ccc5NC1=O)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,87,177,171,1,139;[1*H].[2*]C.[2*]Cc1c[nH]c2ccccc12.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccccc1>
CHARGE<0>
HEAVY<35>
MOLWT<425.50>
ROT<4>
HBD<3>
HBA<7>
CP<4.767000;57;4.73>
|
$SMI<Brc1ccc2N(CCN=C=S)C(=O)CN=C(c3ccccc3)c2c1>
TS<200202222309.08>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Brc1ccc2N(CCN=C=S)C(=O)CN=C(c3ccccc3)c2c1>
STATUS<FMOL>
FRAGLIST<0,179,171,139,139,47;[2*H].[2*H].[4*]Br.[1*]CCN=C=S.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<26>
MOLWT<400.31>
ROT<4>
HBD<0>
HBA<7>
CP<4.259000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2Cl)c3ccccc3N(CCO)C1=O>
TS<200202222309.04>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2Cl)c3ccccc3N(CCO)C1=O>
STATUS<FMOL>
FRAGLIST<0,53,75,147,1,139;[2*H].[4*H].[2*]C.[1*]CCO.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<26>
MOLWT<329.83>
ROT<3>
HBD<2>
HBA<7>
CP<2.443000;0;4.73>
|
$SMI<CCOC1N=C(c2ccccc2F)c3cc(Cl)ccc3N(C)C1=O>
TS<200202222309.03>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCOC1N=C(c2ccccc2F)c3cc(Cl)ccc3N(C)C1=O>
STATUS<FMOL>
FRAGLIST<0,137,189,149,139,1;[2*H].[1*]C.[4*]Cl.[2*]OCC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<26>
MOLWT<346.81>
ROT<3>
HBD<0>
HBA<6>
CP<3.306000;0;4.73>
|
$SMI<FC(F)(F)c1ccccc1C2=NCC(=O)Nc3ccccc23>
TS<200202222308.46>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<FC(F)(F)c1ccccc1C2=NCC(=O)Nc3ccccc23>
STATUS<FMOL>
FRAGLIST<0,145,139,139,75,75;[1*H].[2*H].[2*H].[4*H].[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1C(F)(F)F>
CHARGE<0>
HEAVY<25>
MOLWT<305.30>
ROT<2>
HBD<2>
HBA<6>
CP<2.401000;0;4.73>
|
$SMI<CC1N=C(c2c(Cl)cccc2Cl)c3cc(ccc3N(C)C1=O)[N+](=O)[O-]>
TS<200202222308.35>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2c(Cl)cccc2Cl)c3cc(ccc3N(C)C1=O)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,177,151,139,1,1;[2*H].[1*]C.[2*]C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1c(Cl)cccc1Cl>
CHARGE<0>
HEAVY<27>
MOLWT<378.23>
ROT<2>
HBD<0>
HBA<6>
CP<2.992000;57;4.73>
|
$SMI<Fc1ccc2NC(=O)CN=C(c3ccc(Cl)cc3)c2c1>
TS<200202222308.40>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Fc1ccc2NC(=O)CN=C(c3ccc(Cl)cc3)c2c1>
STATUS<FMOL>
FRAGLIST<0,191,157,139,75,139;[1*H].[2*H].[2*H].[4*]F.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(Cl)cc1>
CHARGE<0>
HEAVY<23>
MOLWT<289.73>
ROT<1>
HBD<2>
HBA<6>
CP<3.164000;0;4.73>
|
$SMI<CN1C(=O)CN=C(c2ccc(Cl)cc2)c3cc(Cl)ccc13>
TS<200202222308.44>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CN1C(=O)CN=C(c2ccc(Cl)cc2)c3cc(Cl)ccc13>
STATUS<FMOL>
FRAGLIST<0,157,189,139,139,1;[2*H].[2*H].[1*]C.[4*]Cl.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(Cl)cc1>
CHARGE<0>
HEAVY<23>
MOLWT<319.20>
ROT<1>
HBD<0>
HBA<5>
CP<3.883000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2)c3cc(C#N)ccc3N(CCOC(=O)C)C1=O>
TS<200202222309.03>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2)c3cc(C#N)ccc3N(CCOC(=O)C)C1=O>
STATUS<FMOL>
FRAGLIST<0,183,171,1,139,57;[2*H].[2*]C.[1*]CCOC(=O)C.[4*]C#N.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<29>
MOLWT<361.43>
ROT<5>
HBD<0>
HBA<8>
CP<2.936000;0;4.73>
|
$SMI<CN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13>
TS<200202222308.52>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13>
STATUS<FMOL>
FRAGLIST<0,189,149,139,139,1;[2*H].[2*H].[1*]C.[4*]Cl.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<23>
MOLWT<302.75>
ROT<1>
HBD<0>
HBA<5>
CP<2.963000;0;4.73>
|
$SMI<CCN(CC)CCN1C(=O)CN=C(c2c(Cl)cccc2Cl)c3cc(ccc13)[N+](=O)[O-]>
TS<200202222308.50>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN(CC)CCN1C(=O)CN=C(c2c(Cl)cccc2Cl)c3cc(ccc13)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,177,151,139,75,45;[2*H].[2*H].[1*]CCN(CC)CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1c(Cl)cccc1Cl>
CHARGE<0>
HEAVY<32>
MOLWT<449.37>
ROT<7>
HBD<0>
HBA<7>
CP<3.934000;57;4.73>
|
$SMI<O=C1CN=C(c2ccccc2)c3ccccc3N1CC4CO4>
TS<200202222308.45>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<O=C1CN=C(c2ccccc2)c3ccccc3N1CC4CO4>
STATUS<FMOL>
FRAGLIST<0,29,139,171,139,75;[2*H].[2*H].[4*H].[1*]CC1CO1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<25>
MOLWT<293.37>
ROT<3>
HBD<1>
HBA<7>
CP<2.043000;0;4.73>
|
$SMI<CCN(CC)CCN1C(=O)CN=C(c2ccccc2)c3ccccc13>
TS<200202222308.44>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN(CC)CCN1C(=O)CN=C(c2ccccc2)c3ccccc13>
STATUS<FMOL>
FRAGLIST<0,45,75,171,75,139;[2*H].[2*H].[4*H].[1*]CCN(CC)CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<28>
MOLWT<336.50>
ROT<6>
HBD<1>
HBA<7>
CP<3.869000;0;4.73>
|
$SMI<CC1(O)N=C(c2ccccc2)c3ccccc3N(CC4CC4)C1=O>
TS<200202222308.49>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1(O)N=C(c2ccccc2)c3ccccc3N(CC4CC4)C1=O>
STATUS<FMOL>
FRAGLIST<0,27,139,171,1,115;[4*H].[2*]C.[2*]O.[1*]CC1CC1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<26>
MOLWT<320.42>
ROT<3>
HBD<1>
HBA<6>
CP<3.279000;0;4.73>
|
$SMI<CCOC1(O)N=C(c2ccccc2)c3ccccc3N(CC)C1=O>
TS<200202222308.41>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCOC1(O)N=C(c2ccccc2)c3ccccc3N(CC)C1=O>
STATUS<FMOL>
FRAGLIST<0,5,139,171,137,115;[4*H].[2*]O.[1*]CC.[2*]OCC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<26>
MOLWT<324.41>
ROT<4>
HBD<1>
HBA<7>
CP<1.516000;0;4.73>
|
$SMI<CCN1C(=O)CN=C(c2ccccc2C(F)(F)F)c3cc(Cl)ccc13>
TS<200202222308.47>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN1C(=O)CN=C(c2ccccc2C(F)(F)F)c3cc(Cl)ccc13>
STATUS<FMOL>
FRAGLIST<0,145,189,75,201,187;[2*H].[2*H].[4*]Cl.[1*]CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1C(F)(F)F>
CHARGE<0>
HEAVY<27>
MOLWT<366.79>
ROT<3>
HBD<0>
HBA<5>
CP<3.882000;0;4.73>
|
$SMI<CCOC1(OCC)N=C(c2ccccc2F)c3cc(Cl)ccc3NC1=O>
TS<200202222309.03>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCOC1(OCC)N=C(c2ccccc2F)c3cc(Cl)ccc3NC1=O>
STATUS<FMOL>
FRAGLIST<0,137,189,149,137,139;[1*H].[4*]Cl.[2*]OCC.[2*]OCC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<29>
MOLWT<377.85>
ROT<5>
HBD<2>
HBA<8>
CP<2.114000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2F)c3cc(ccc3N(CC4CC4)C1=O)[N+](=O)[O-]>
TS<200202222308.24>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2F)c3cc(ccc3N(CC4CC4)C1=O)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,27,177,149,1,75;[2*H].[2*]C.[1*]CC1CC1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccccc1F>
CHARGE<0>
HEAVY<30>
MOLWT<368.42>
ROT<4>
HBD<1>
HBA<7>
CP<3.632000;57;4.73>
|
$SMI<[O-][N+](=O)c1ccc2NC(=O)C(Cc3c[nH]c4ccccc34)N=C(c5ccccc5F)c2c1>
TS<200202222308.50>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<[O-][N+](=O)c1ccc2NC(=O)C(Cc3c[nH]c4ccccc34)N=C(c5ccccc5F)c2c1>
STATUS<FMOL>
FRAGLIST<0,87,177,149,75,139;[1*H].[2*H].[2*]Cc1c[nH]c2ccccc12.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccccc1F>
CHARGE<0>
HEAVY<35>
MOLWT<429.46>
ROT<4>
HBD<3>
HBA<7>
CP<4.041000;57;4.73>
|
$SMI<CCN(CC)CCN1C(=O)C(C)(C)N=C(c2ccccc2Cl)c3cc(N)ccc13>
TS<200202222308.53>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN(CC)CCN1C(=O)C(C)(C)N=C(c2ccccc2Cl)c3cc(N)ccc13>
STATUS<FMOL>
FRAGLIST<0,45,193,147,1,77;[2*]C.[2*]C.[4*]N.[1*]CCN(CC)CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<31>
MOLWT<413.01>
ROT<6>
HBD<1>
HBA<7>
CP<3.951000;0;4.73>
|
$SMI<CC1N=C(c2c(Cl)cccc2Cl)c3cc(ccc3NC1=O)[N+](=O)[O-]>
TS<200202222308.58>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2c(Cl)cccc2Cl)c3cc(ccc3NC1=O)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,177,151,139,1,139;[1*H].[2*H].[2*]C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1c(Cl)cccc1Cl>
CHARGE<0>
HEAVY<27>
MOLWT<365.21>
ROT<2>
HBD<2>
HBA<7>
CP<2.966000;57;4.73>
|
$SMI<CC1N=C(c2ccccc2)c3cc(ccc3N(CC4CC4)C1=O)[N+](=O)[O-]>
TS<200202222308.39>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2)c3cc(ccc3N(CC4CC4)C1=O)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,27,177,171,1,139;[2*H].[2*]C.[1*]CC1CC1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccccc1>
CHARGE<0>
HEAVY<29>
MOLWT<350.43>
ROT<4>
HBD<1>
HBA<7>
CP<3.839000;57;4.73>
|
$SMI<Clc1ccc(cc1)C2=NCC(=O)N(CCOCC=C)c3ccccc23>
TS<200202222309.03>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Clc1ccc(cc1)C2=NCC(=O)N(CCOCC=C)c3ccccc23>
STATUS<FMOL>
FRAGLIST<0,63,139,157,139,139;[2*H].[2*H].[4*H].[1*]CCOCC=C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(Cl)cc1>
CHARGE<0>
HEAVY<28>
MOLWT<355.87>
ROT<6>
HBD<1>
HBA<7>
CP<3.966000;0;4.73>
|
$SMI<CNC(=O)N1C(=O)C(C)N=C(c2ccccc2C)c3ccccc13>
TS<200202222308.46>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CNC(=O)N1C(=O)C(C)N=C(c2ccccc2C)c3ccccc13>
STATUS<FMOL>
FRAGLIST<0,143,75,1,75,3;[2*H].[4*H].[2*]C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[1*]C(=O)NC.[3*]c1ccccc1C>
CHARGE<0>
HEAVY<26>
MOLWT<321.41>
ROT<3>
HBD<1>
HBA<7>
CP<2.812000;40;4.73>
|
$SMI<CC(C)(C)COC(=O)C1N=C(c2ccccc2F)c3cc(Cl)ccc3NC1=O>
TS<200202222308.50>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC(C)(C)COC(=O)C1N=C(c2ccccc2F)c3cc(Cl)ccc3NC1=O>
STATUS<FMOL>
FRAGLIST<0,189,149,139,83,139;[1*H].[2*H].[4*]Cl.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[2*]C(=O)OCC(C)(C)C.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<31>
MOLWT<403.89>
ROT<5>
HBD<2>
HBA<8>
CP<4.521000;0;4.73>
|
$SMI<O=C1CN=C(c2ccccc2)c3ccccc3N1>
TS<200202222308.19>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<O=C1CN=C(c2ccccc2)c3ccccc3N1>
STATUS<FMOL>
FRAGLIST<0,171,139,75,201,75;[1*H].[2*H].[2*H].[4*H].[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<21>
MOLWT<237.30>
ROT<1>
HBD<2>
HBA<6>
CP<2.218000;0;4.73>
|
$SMI<Cc1ccccc1C(=O)CN2C(=O)CN=C(c3ccc(O)cc3)c4cc(Cl)ccc24>
TS<200202222309.05>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Cc1ccccc1C(=O)CN2C(=O)CN=C(c3ccc(O)cc3)c4cc(Cl)ccc24>
STATUS<FMOL>
FRAGLIST<0,9,189,161,139,75;[2*H].[2*H].[4*]Cl.[1*]CC(=O)c1ccccc1C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(O)cc1>
CHARGE<0>
HEAVY<33>
MOLWT<419.91>
ROT<4>
HBD<2>
HBA<8>
CP<4.679000;0;4.73>
|
$SMI<Oc1ccc(cc1)C2=NCC(=O)Nc3ccc(Cl)cc23>
TS<200202222308.55>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Oc1ccc(cc1)C2=NCC(=O)Nc3ccc(Cl)cc23>
STATUS<FMOL>
FRAGLIST<0,189,167,201,139,75;[1*H].[2*H].[2*H].[4*]Cl.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(O)cc1>
CHARGE<0>
HEAVY<23>
MOLWT<287.74>
ROT<1>
HBD<3>
HBA<7>
CP<2.487000;0;4.73>
|
$SMI<Nc1ccc2N(CCO)C(=O)CN=C(c3ccccc3)c2c1>
TS<200202222309.00>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Nc1ccc2N(CCO)C(=O)CN=C(c3ccccc3)c2c1>
STATUS<FMOL>
FRAGLIST<0,53,193,171,139,139;[2*H].[2*H].[4*]N.[1*]CCO.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<25>
MOLWT<296.38>
ROT<3>
HBD<3>
HBA<8>
CP<0.842000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2F)c3cc(ccc3N(CCCCN)C1=O)[N+](=O)[O-]>
TS<200202222308.34>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2F)c3cc(ccc3N(CCCCN)C1=O)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,39,177,149,1,139;[2*H].[2*]C.[1*]CCCCN.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccccc1F>
CHARGE<0>
HEAVY<31>
MOLWT<385.46>
ROT<6>
HBD<2>
HBA<8>
CP<2.359000;57;4.73>
|
$SMI<CCN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13>
TS<200202222308.44>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13>
STATUS<FMOL>
FRAGLIST<0,5,189,171,75,201;[2*H].[2*H].[4*]Cl.[1*]CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<24>
MOLWT<299.80>
ROT<2>
HBD<1>
HBA<6>
CP<3.699000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2C)c3ccccc3N(C)C1=O>
TS<200202222309.03>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2C)c3ccccc3N(C)C1=O>
STATUS<FMOL>
FRAGLIST<0,143,75,1,75,1;[2*H].[4*H].[1*]C.[2*]C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1C>
CHARGE<0>
HEAVY<23>
MOLWT<278.38>
ROT<1>
HBD<0>
HBA<5>
CP<3.026000;0;4.73>
|
$SMI<Clc1cccc(Cl)c1C2=NCC(=O)Nc3ccccc23>
TS<200202222308.57>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Clc1cccc(Cl)c1C2=NCC(=O)Nc3ccccc23>
STATUS<FMOL>
FRAGLIST<0,151,139,75,139,139;[1*H].[2*H].[2*H].[4*H].[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1c(Cl)cccc1Cl>
CHARGE<0>
HEAVY<23>
MOLWT<306.18>
ROT<1>
HBD<2>
HBA<6>
CP<2.344000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2C)c3ccccc3NC1=O>
TS<200202222308.39>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2C)c3ccccc3NC1=O>
STATUS<FMOL>
FRAGLIST<0,143,75,1,75,201;[1*H].[2*H].[4*H].[2*]C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1C>
CHARGE<0>
HEAVY<23>
MOLWT<265.36>
ROT<1>
HBD<2>
HBA<6>
CP<2.836000;0;4.73>
|
$SMI<CC1(C)N=C(c2ccc(F)cc2)c3ccccc3N(CC4CC4)C1=O>
TS<200202222309.06>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1(C)N=C(c2ccc(F)cc2)c3ccccc3N(CC4CC4)C1=O>
STATUS<FMOL>
FRAGLIST<0,159,139,77,1,27;[4*H].[2*]C.[2*]C.[1*]CC1CC1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(F)cc1>
CHARGE<0>
HEAVY<27>
MOLWT<336.44>
ROT<3>
HBD<0>
HBA<5>
CP<4.562000;0;4.73>
|
$SMI<Clc1ccc(C2=NCC(=O)Nc3ccc(Cl)cc23)c(Cl)c1>
TS<200202222308.54>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Clc1ccc(C2=NCC(=O)Nc3ccc(Cl)cc23)c(Cl)c1>
STATUS<FMOL>
FRAGLIST<0,141,189,139,139,75;[1*H].[2*H].[2*H].[4*]Cl.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(Cl)cc1Cl>
CHARGE<0>
HEAVY<24>
MOLWT<340.62>
ROT<1>
HBD<2>
HBA<6>
CP<3.797000;0;4.73>
|
$SMI<OCCN1C(=O)CN=C(c2ccccc2)c3ccccc13>
TS<200202222308.35>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<OCCN1C(=O)CN=C(c2ccccc2)c3ccccc13>
STATUS<FMOL>
FRAGLIST<0,53,75,171,139,139;[2*H].[2*H].[4*H].[1*]CCO.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<24>
MOLWT<281.36>
ROT<3>
HBD<2>
HBA<7>
CP<1.861000;0;4.73>
|
$SMI<COCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13>
TS<200202222308.54>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<COCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13>
STATUS<FMOL>
FRAGLIST<0,71,189,149,139,75;[2*H].[2*H].[4*]Cl.[1*]COC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<26>
MOLWT<333.79>
ROT<3>
HBD<1>
HBA<7>
CP<2.877000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2)c3ccccc3N(CCC#N)C1=O>
TS<200202222308.41>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2)c3ccccc3N(CCC#N)C1=O>
STATUS<FMOL>
FRAGLIST<0,33,139,171,1,201;[2*H].[4*H].[2*]C.[1*]CCC#N.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<26>
MOLWT<304.40>
ROT<3>
HBD<1>
HBA<7>
CP<2.665000;0;4.73>
|
$SMI<Cc1ccccc1C(=O)CN2C(=O)CN=C(c3ccccc3)c4cc(N)ccc24>
TS<200202222308.53>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Cc1ccccc1C(=O)CN2C(=O)CN=C(c3ccccc3)c4cc(N)ccc24>
STATUS<FMOL>
FRAGLIST<0,9,193,171,139,139;[2*H].[2*H].[4*]N.[1*]CC(=O)c1ccccc1C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<32>
MOLWT<384.49>
ROT<4>
HBD<2>
HBA<8>
CP<3.338000;0;4.73>
|
$SMI<NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13>
TS<200202222309.07>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13>
STATUS<FMOL>
FRAGLIST<0,43,189,149,139,139;[2*H].[2*H].[4*]Cl.[1*]CCN.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<26>
MOLWT<332.81>
ROT<3>
HBD<2>
HBA<7>
CP<2.493000;0;4.73>
|
$SMI<[O-][N+](=O)c1ccc2N(CC3CC3)C(=O)CN=C(c4ccccc4)c2c1>
TS<200202222308.43>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<[O-][N+](=O)c1ccc2N(CC3CC3)C(=O)CN=C(c4ccccc4)c2c1>
STATUS<FMOL>
FRAGLIST<0,27,177,171,139,139;[2*H].[2*H].[1*]CC1CC1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccccc1>
CHARGE<0>
HEAVY<28>
MOLWT<336.40>
ROT<4>
HBD<1>
HBA<7>
CP<3.320000;57;4.73>
|
$SMI<CN1C(=O)CN=C(c2ccccc2F)c3ccccc13>
TS<200202222308.40>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CN1C(=O)CN=C(c2ccccc2F)c3ccccc13>
STATUS<FMOL>
FRAGLIST<0,149,75,75,75,1;[2*H].[2*H].[4*H].[1*]C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<22>
MOLWT<268.31>
ROT<1>
HBD<0>
HBA<5>
CP<2.201000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2)c3ccccc3N(CC4CO4)C1=O>
TS<200202222308.52>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2)c3ccccc3N(CC4CO4)C1=O>
STATUS<FMOL>
FRAGLIST<0,29,139,171,139,1;[2*H].[4*H].[2*]C.[1*]CC1CO1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<25>
MOLWT<306.39>
ROT<3>
HBD<0>
HBA<6>
CP<2.562000;0;4.73>
|
$SMI<Fc1ccccc1C2=NCC(=O)Nc3ccccc23>
TS<200202222308.33>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Fc1ccccc1C2=NCC(=O)Nc3ccccc23>
STATUS<FMOL>
FRAGLIST<0,149,75,75,75,75;[1*H].[2*H].[2*H].[4*H].[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<22>
MOLWT<255.29>
ROT<1>
HBD<2>
HBA<6>
CP<2.011000;0;4.73>
|
$SMI<CC1N=C(c2ccc(F)cc2)c3cc(Cl)ccc3N(CC=C)C1=O>
TS<200202222308.44>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccc(F)cc2)c3cc(Cl)ccc3N(CC=C)C1=O>
STATUS<FMOL>
FRAGLIST<0,31,189,159,77,139;[2*H].[2*]C.[4*]Cl.[1*]CC=C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(F)cc1>
CHARGE<0>
HEAVY<27>
MOLWT<343.83>
ROT<3>
HBD<1>
HBA<6>
CP<4.606000;0;4.73>
|
$SMI<[O-][N+](=O)c1ccc2NC(=O)CN=C(c3c(Cl)cccc3Cl)c2c1>
TS<200202222308.36>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<[O-][N+](=O)c1ccc2NC(=O)CN=C(c3c(Cl)cccc3Cl)c2c1>
STATUS<FMOL>
FRAGLIST<0,177,151,139,75,139;[1*H].[2*H].[2*H].[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1c(Cl)cccc1Cl>
CHARGE<0>
HEAVY<26>
MOLWT<351.18>
ROT<2>
HBD<2>
HBA<7>
CP<2.447000;57;4.73>
|
$SMI<CCN(CC)CCN1C(=O)C(O)N=C(c2ccccc2F)c3cc(N)ccc13>
TS<200202222308.51>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN(CC)CCN1C(=O)C(O)N=C(c2ccccc2F)c3cc(N)ccc13>
STATUS<FMOL>
FRAGLIST<0,45,193,149,115,75;[2*H].[4*]N.[2*]O.[1*]CCN(CC)CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<31>
MOLWT<385.51>
ROT<6>
HBD<3>
HBA<9>
CP<2.021000;0;4.73>
|
$SMI<Brc1ccc2NC(=O)CN=C(c3ccccc3)c2c1>
TS<200202222308.58>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Brc1ccc2NC(=O)CN=C(c3ccccc3)c2c1>
STATUS<FMOL>
FRAGLIST<0,179,171,139,139,75;[1*H].[2*H].[2*H].[4*]Br.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<22>
MOLWT<316.19>
ROT<1>
HBD<2>
HBA<6>
CP<3.171000;0;4.73>
|
$SMI<CC1N=C(c2ccc(F)cc2)c3ccccc3N(CCO)C1=O>
TS<200202222309.02>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccc(F)cc2)c3ccccc3N(CCO)C1=O>
STATUS<FMOL>
FRAGLIST<0,53,75,159,75,1;[2*H].[4*H].[2*]C.[1*]CCO.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(F)cc1>
CHARGE<0>
HEAVY<25>
MOLWT<312.37>
ROT<3>
HBD<1>
HBA<6>
CP<2.523000;0;4.73>
|
$SMI<OC1N=C(c2ccccc2)c3ccccc3N(CC4CO4)C1=O>
TS<200202222309.01>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<OC1N=C(c2ccccc2)c3ccccc3N(CC4CO4)C1=O>
STATUS<FMOL>
FRAGLIST<0,29,139,171,139,115;[2*H].[4*H].[2*]O.[1*]CC1CO1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<25>
MOLWT<308.36>
ROT<3>
HBD<1>
HBA<7>
CP<1.421000;0;4.73>
|
$SMI<CCN(CC)CCN1C(=O)C(C)N=C(c2ccccc2F)c3cc(N)ccc13>
TS<200202222308.28>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN(CC)CCN1C(=O)C(C)N=C(c2ccccc2F)c3cc(N)ccc13>
STATUS<FMOL>
FRAGLIST<0,45,193,149,139,1;[2*H].[2*]C.[4*]N.[1*]CCN(CC)CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<30>
MOLWT<382.53>
ROT<6>
HBD<1>
HBA<7>
CP<3.162000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2C(F)(F)F)c3ccccc3N(CC4CC4)C1=O>
TS<200202222309.04>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2C(F)(F)F)c3ccccc3N(CC4CC4)C1=O>
STATUS<FMOL>
FRAGLIST<0,145,139,1,139,27;[2*H].[4*H].[2*]C.[1*]CC1CC1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1C(F)(F)F>
CHARGE<0>
HEAVY<29>
MOLWT<372.42>
ROT<4>
HBD<0>
HBA<5>
CP<4.083000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2)c3cc(N)ccc3N(CC(=O)c4ccccc4C)C1=O>
TS<200202222308.45>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2)c3cc(N)ccc3N(CC(=O)c4ccccc4C)C1=O>
STATUS<FMOL>
FRAGLIST<0,9,193,171,139,1;[2*H].[2*]C.[4*]N.[1*]CC(=O)c1ccccc1C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<32>
MOLWT<397.51>
ROT<4>
HBD<1>
HBA<7>
CP<3.857000;0;4.73>
|
$SMI<CC1(O)N=C(c2ccccc2)c3cc(N)ccc3N(CCO)C1=O>
TS<200202222308.52>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1(O)N=C(c2ccccc2)c3cc(N)ccc3N(CCO)C1=O>
STATUS<FMOL>
FRAGLIST<0,53,193,171,1,115;[2*]C.[4*]N.[2*]O.[1*]CCO.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<26>
MOLWT<325.40>
ROT<3>
HBD<3>
HBA<8>
CP<0.739000;0;4.73>
|
$SMI<CP(=O)(C)CN1C(=O)C(O)N=C(c2ccccc2)c3cc(N)ccc13>
TS<200202222308.40>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CP(=O)(C)CN1C(=O)C(O)N=C(c2ccccc2)c3cc(N)ccc13>
STATUS<FMOL>
FRAGLIST<0,73,193,171,115,75;[2*H].[4*]N.[2*]O.[1*]CP(=O)(C)C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<28>
MOLWT<358.39>
ROT<3>
HBD<3>
HBA<9>
CP<0.075000;40;4.73>
|
$SMI<CC1(C)N=C(c2ccccc2)c3cc(ccc3N(CC4CC4)C1=O)[N+](=O)[O-]>
TS<200202222308.54>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1(C)N=C(c2ccccc2)c3cc(ccc3N(CC4CC4)C1=O)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,27,177,171,1,1;[2*]C.[2*]C.[1*]CC1CC1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccccc1>
CHARGE<0>
HEAVY<29>
MOLWT<363.45>
ROT<4>
HBD<0>
HBA<6>
CP<4.358000;57;4.73>
|
$SMI<CC1N=C(c2ccccc2Cl)c3cc(N)ccc3N(CCO)C1=O>
TS<200202222309.04>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2Cl)c3cc(N)ccc3N(CCO)C1=O>
STATUS<FMOL>
FRAGLIST<0,53,193,147,1,75;[2*H].[2*]C.[4*]N.[1*]CCO.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<27>
MOLWT<344.85>
ROT<3>
HBD<3>
HBA<8>
CP<1.424000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2Cl)c3cc(C#C)ccc3NC1=O>
TS<200202222308.55>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2Cl)c3cc(C#C)ccc3NC1=O>
STATUS<FMOL>
FRAGLIST<0,181,147,139,1,75;[1*H].[2*H].[2*]C.[4*]C#C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<25>
MOLWT<309.79>
ROT<1>
HBD<2>
HBA<6>
CP<3.070000;0;4.73>
|
$SMI<CCN1C(=O)CN=C(c2ccccc2)c3ccccc13>
TS<200202222308.55>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN1C(=O)CN=C(c2ccccc2)c3ccccc13>
STATUS<FMOL>
FRAGLIST<0,5,139,171,139,201;[2*H].[2*H].[4*H].[1*]CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<23>
MOLWT<265.36>
ROT<2>
HBD<1>
HBA<6>
CP<2.937000;0;4.73>
|
$SMI<Cc1ccccc1C2=NC(C)(OC(=O)CCC(=O)O)C(=O)Nc3ccccc23>
TS<200202222308.30>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Cc1ccccc1C2=NC(C)(OC(=O)CCC(=O)O)C(=O)Nc3ccccc23>
STATUS<FMOL>
FRAGLIST<0,143,75,1,125,139;[1*H].[4*H].[2*]C.[2*]OC(=O)CCC(=O)O.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1C>
CHARGE<0>
HEAVY<31>
MOLWT<381.44>
ROT<6>
HBD<3>
HBA<10>
CP<2.454000;0;4.73>
|
$SMI<CC1N=C(c2c(Cl)cccc2Cl)c3cc(ccc3N(CCOC(=O)C)C1=O)[N+](=O)[O-]>
TS<200202222308.42>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2c(Cl)cccc2Cl)c3cc(ccc3N(CCOC(=O)C)C1=O)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,177,151,139,1,57;[2*H].[2*]C.[1*]CCOC(=O)C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1c(Cl)cccc1Cl>
CHARGE<0>
HEAVY<32>
MOLWT<450.30>
ROT<6>
HBD<0>
HBA<8>
CP<3.348000;57;4.73>
|
$SMI<Cc1ccccc1C2=NCC(=O)Nc3ccccc23>
TS<200202222308.49>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Cc1ccccc1C2=NCC(=O)Nc3ccccc23>
STATUS<FMOL>
FRAGLIST<0,143,75,139,139,139;[1*H].[2*H].[2*H].[4*H].[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1C>
CHARGE<0>
HEAVY<22>
MOLWT<251.33>
ROT<1>
HBD<2>
HBA<6>
CP<2.317000;0;4.73>
|
$SMI<CCOC1(C)N=C(c2ccccc2)c3ccccc3N(CC)C1=O>
TS<200202222309.05>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCOC1(C)N=C(c2ccccc2)c3ccccc3N(CC)C1=O>
STATUS<FMOL>
FRAGLIST<0,5,139,171,137,1;[4*H].[2*]C.[1*]CC.[2*]OCC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<26>
MOLWT<322.44>
ROT<4>
HBD<0>
HBA<6>
CP<3.799000;0;4.73>
|
$SMI<CCOC(=O)C1N=C(c2ccccc2F)c3cc(Cl)ccc3N(C)C1=O>
TS<200202222308.42>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCOC(=O)C1N=C(c2ccccc2F)c3cc(Cl)ccc3N(C)C1=O>
STATUS<FMOL>
FRAGLIST<0,189,149,139,81,1;[2*H].[1*]C.[4*]Cl.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[2*]C(=O)OCC.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<28>
MOLWT<374.82>
ROT<4>
HBD<0>
HBA<7>
CP<3.558000;0;4.73>
|
$SMI<COc1ccc(cc1)C2=NCC(=O)Nc3ccc(cc23)[N+](=O)[O-]>
TS<200202222308.25>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<COc1ccc(cc1)C2=NCC(=O)Nc3ccc(cc23)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,163,177,139,201,75;[1*H].[2*H].[2*H].[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccc(OC)cc1>
CHARGE<0>
HEAVY<26>
MOLWT<312.33>
ROT<3>
HBD<2>
HBA<8>
CP<2.288000;57;4.73>
|
$SMI<CN(C(CS)C(=O)N)C1N=C(c2ccccc2F)c3cc(ccc3N(CC4CC4)C1=O)[N+](=O)[O-]>
TS<200202222308.59>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CN(C(CS)C(=O)N)C1N=C(c2ccccc2F)c3cc(ccc3N(CC4CC4)C1=O)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,27,177,149,139,93;[2*H].[1*]CC1CC1.[2*]N(C)C(CS)C(=O)N.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccccc1F>
CHARGE<0>
HEAVY<36>
MOLWT<485.58>
ROT<8>
HBD<2>
HBA<10>
CP<2.742000;57;4.73>
|
$SMI<COCN1C(=O)C(C)(C)N=C(c2ccccc2F)c3cc(Cl)ccc13>
TS<200202222309.03>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<COCN1C(=O)C(C)(C)N=C(c2ccccc2F)c3cc(Cl)ccc13>
STATUS<FMOL>
FRAGLIST<0,71,189,149,1,1;[2*]C.[2*]C.[4*]Cl.[1*]COC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<27>
MOLWT<360.84>
ROT<3>
HBD<0>
HBA<6>
CP<3.915000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2)c3cc(Cl)ccc3N(CC4CO4)C1=O>
TS<200202222308.54>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2)c3cc(Cl)ccc3N(CC4CO4)C1=O>
STATUS<FMOL>
FRAGLIST<0,29,189,171,75,1;[2*H].[2*]C.[4*]Cl.[1*]CC1CO1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<26>
MOLWT<340.83>
ROT<3>
HBD<0>
HBA<6>
CP<3.324000;0;4.73>
|
$SMI<CCN(CC)CCN1C(=O)C(O)N=C(c2ccccc2)c3ccccc13>
TS<200202222308.51>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN(CC)CCN1C(=O)C(O)N=C(c2ccccc2)c3ccccc13>
STATUS<FMOL>
FRAGLIST<0,45,75,171,75,115;[2*H].[4*H].[2*]O.[1*]CCN(CC)CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<28>
MOLWT<351.49>
ROT<6>
HBD<1>
HBA<7>
CP<3.247000;0;4.73>
|
$SMI<Clc1ccc(cc1)C2=NCC(=O)Nc3ccccc23>
TS<200202222308.42>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Clc1ccc(cc1)C2=NCC(=O)Nc3ccccc23>
STATUS<FMOL>
FRAGLIST<0,157,75,75,75,139;[1*H].[2*H].[2*H].[4*H].[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(Cl)cc1>
CHARGE<0>
HEAVY<22>
MOLWT<271.74>
ROT<1>
HBD<2>
HBA<6>
CP<2.931000;0;4.73>
|
$SMI<COCN1C(=O)CN=C(c2ccccc2)c3ccccc13>
TS<200202222308.59>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<COCN1C(=O)CN=C(c2ccccc2)c3ccccc13>
STATUS<FMOL>
FRAGLIST<0,71,75,171,139,75;[2*H].[2*H].[4*H].[1*]COC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<24>
MOLWT<281.36>
ROT<3>
HBD<1>
HBA<7>
CP<2.322000;0;4.73>
|
$SMI<CCOC(=O)C1N=C(c2ccccc2F)c3cc(Cl)ccc3NC1=O>
TS<200202222308.49>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCOC(=O)C1N=C(c2ccccc2F)c3cc(Cl)ccc3NC1=O>
STATUS<FMOL>
FRAGLIST<0,189,149,139,81,75;[1*H].[2*H].[4*]Cl.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[2*]C(=O)OCC.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<28>
MOLWT<361.80>
ROT<4>
HBD<2>
HBA<8>
CP<3.194000;0;4.73>
|
$SMI<OC1N=C(c2ccc(Cl)cc2)c3ccccc3N(CCOCC=C)C1=O>
TS<200202222308.33>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<OC1N=C(c2ccc(Cl)cc2)c3ccccc3N(CCOCC=C)C1=O>
STATUS<FMOL>
FRAGLIST<0,63,139,157,139,115;[2*H].[4*H].[2*]O.[1*]CCOCC=C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(Cl)cc1>
CHARGE<0>
HEAVY<28>
MOLWT<370.86>
ROT<6>
HBD<1>
HBA<7>
CP<3.344000;0;4.73>
|
$SMI<Clc1ccc(C2=NCC(=O)Nc3ccccc23)c(Cl)c1>
TS<200202222308.30>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Clc1ccc(C2=NCC(=O)Nc3ccccc23)c(Cl)c1>
STATUS<FMOL>
FRAGLIST<0,141,139,201,139,139;[1*H].[2*H].[2*H].[4*H].[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(Cl)cc1Cl>
CHARGE<0>
HEAVY<23>
MOLWT<306.18>
ROT<1>
HBD<2>
HBA<6>
CP<2.994000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2F)c3ccccc3N(CCCl)C1=O>
TS<200202222308.47>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2F)c3ccccc3N(CCCl)C1=O>
STATUS<FMOL>
FRAGLIST<0,41,139,175,75,1;[2*H].[4*H].[2*]C.[1*]CCCl.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<25>
MOLWT<330.81>
ROT<3>
HBD<0>
HBA<5>
CP<3.312000;0;4.73>
|
$SMI<CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(N)ccc13>
TS<200202222308.24>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(N)ccc13>
STATUS<FMOL>
FRAGLIST<0,45,193,149,139,139;[2*H].[2*H].[4*]N.[1*]CCN(CC)CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<30>
MOLWT<369.51>
ROT<6>
HBD<2>
HBA<8>
CP<2.643000;0;4.73>
|
$SMI<COCN1C(=O)C(C)(OC(=O)C)N=C(c2ccccc2F)c3cc(Cl)ccc13>
TS<200202222308.54>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<COCN1C(=O)C(C)(OC(=O)C)N=C(c2ccccc2F)c3cc(Cl)ccc13>
STATUS<FMOL>
FRAGLIST<0,71,189,149,1,117;[2*]C.[4*]Cl.[1*]COC.[2*]OC(=O)C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<30>
MOLWT<404.85>
ROT<5>
HBD<0>
HBA<8>
CP<3.462000;0;4.73>
|
$SMI<Nc1ccc2N(CCCl)C(=O)CN=C(c3ccccc3F)c2c1>
TS<200202222308.41>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Nc1ccc2N(CCCl)C(=O)CN=C(c3ccccc3F)c2c1>
STATUS<FMOL>
FRAGLIST<0,41,193,175,139,139;[2*H].[2*H].[4*]N.[1*]CCCl.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<26>
MOLWT<332.81>
ROT<3>
HBD<2>
HBA<7>
CP<1.774000;0;4.73>
|
$SMI<Nc1ccc2N(CCO)C(=O)CN=C(c3ccccc3Cl)c2c1>
TS<200202222308.33>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Nc1ccc2N(CCO)C(=O)CN=C(c3ccccc3Cl)c2c1>
STATUS<FMOL>
FRAGLIST<0,53,193,147,139,201;[2*H].[2*H].[4*]N.[1*]CCO.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<26>
MOLWT<330.82>
ROT<3>
HBD<3>
HBA<8>
CP<0.905000;0;4.73>
|
$SMI<CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13>
TS<200202222309.06>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13>
STATUS<FMOL>
FRAGLIST<0,5,189,149,139,139;[2*H].[2*H].[4*]Cl.[1*]CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<25>
MOLWT<317.79>
ROT<2>
HBD<1>
HBA<6>
CP<3.492000;0;4.73>
|
$SMI<NCCCCN1C(=O)CN=C(c2ccc(Cl)cc2)c3cc(ccc13)[N+](=O)[O-]>
TS<200202222309.09>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<NCCCCN1C(=O)CN=C(c2ccc(Cl)cc2)c3cc(ccc13)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,39,177,157,139,139;[2*H].[2*H].[1*]CCCCN.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccc(Cl)cc1>
CHARGE<0>
HEAVY<30>
MOLWT<387.88>
ROT<6>
HBD<2>
HBA<8>
CP<2.760000;57;4.73>
|
$SMI<FC(F)(F)CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13>
TS<200202222309.03>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<FC(F)(F)CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13>
STATUS<FMOL>
FRAGLIST<0,25,189,171,139,139;[2*H].[2*H].[4*]Cl.[1*]CC(F)(F)F.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<27>
MOLWT<353.77>
ROT<3>
HBD<1>
HBA<6>
CP<4.458000;0;4.73>
|
$SMI<COc1ccc(cc1)C2=NC(C)C(=O)N(CCN)c3ccccc23>
TS<200202222308.34>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<COc1ccc(cc1)C2=NC(C)C(=O)N(CCN)c3ccccc23>
STATUS<FMOL>
FRAGLIST<0,43,139,169,201,1;[2*H].[4*H].[2*]C.[1*]CCN.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(OC)cc1>
CHARGE<0>
HEAVY<26>
MOLWT<323.43>
ROT<4>
HBD<1>
HBA<7>
CP<2.424000;0;4.73>
|
$SMI<Nc1ccc2NC(=O)CN=C(c3ccccc3)c2c1>
TS<200202222309.08>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Nc1ccc2NC(=O)CN=C(c3ccccc3)c2c1>
STATUS<FMOL>
FRAGLIST<0,193,171,139,75,201;[1*H].[2*H].[2*H].[4*]N.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<22>
MOLWT<252.32>
ROT<1>
HBD<3>
HBA<7>
CP<1.105000;0;4.73>
|
$SMI<CCOC1N=C(c2ccccc2)c3ccccc3N(CC)C1=O>
TS<200202222308.47>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCOC1N=C(c2ccccc2)c3ccccc3N(CC)C1=O>
STATUS<FMOL>
FRAGLIST<0,5,139,171,137,139;[2*H].[4*H].[1*]CC.[2*]OCC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<26>
MOLWT<309.42>
ROT<4>
HBD<1>
HBA<7>
CP<3.280000;0;4.73>
|
$SMI<CC1N=C(c2ccccc2Cl)c3cc(ccc3N(CC(F)(F)F)C1=O)[N+](=O)[O-]>
TS<200202222308.47>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2Cl)c3cc(ccc3N(CC(F)(F)F)C1=O)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,25,177,147,75,1;[2*H].[2*]C.[1*]CC(F)(F)F.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<30>
MOLWT<411.79>
ROT<4>
HBD<0>
HBA<6>
CP<4.217000;57;4.73>
|
$SMI<CC1N=C(c2ccccc2)c3ccccc3N(CC4CC4)C1=O>
TS<200202222308.35>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CC1N=C(c2ccccc2)c3ccccc3N(CC4CC4)C1=O>
STATUS<FMOL>
FRAGLIST<0,27,139,171,1,201;[2*H].[4*H].[2*]C.[1*]CC1CC1.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1>
CHARGE<0>
HEAVY<26>
MOLWT<305.43>
ROT<3>
HBD<1>
HBA<6>
CP<3.900000;0;4.73>
|
$SMI<CN1C(=O)CN=C(c2ccc(Cl)cc2)c3ccccc13>
TS<200202222308.36>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CN1C(=O)CN=C(c2ccc(Cl)cc2)c3ccccc13>
STATUS<FMOL>
FRAGLIST<0,157,75,75,75,1;[2*H].[2*H].[4*H].[1*]C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccc(Cl)cc1>
CHARGE<0>
HEAVY<22>
MOLWT<284.76>
ROT<1>
HBD<0>
HBA<5>
CP<3.121000;0;4.73>
|
$SMI<[O-][N+](=O)c1ccc2N(CC(F)(F)F)C(=O)CN=C(c3ccccc3Cl)c2c1>
TS<200202222309.05>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<[O-][N+](=O)c1ccc2N(CC(F)(F)F)C(=O)CN=C(c3ccccc3Cl)c2c1>
STATUS<FMOL>
FRAGLIST<0,25,177,147,75,139;[2*H].[2*H].[1*]CC(F)(F)F.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[4*][N+](=O)[O-].[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<30>
MOLWT<398.77>
ROT<4>
HBD<1>
HBA<7>
CP<3.698000;57;4.73>
|
$SMI<CCOC1N=C(c2ccccc2F)c3cc(Cl)ccc3NC1=O>
TS<200202222308.46>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCOC1N=C(c2ccccc2F)c3cc(Cl)ccc3NC1=O>
STATUS<FMOL>
FRAGLIST<0,137,189,149,139,75;[1*H].[2*H].[4*]Cl.[2*]OCC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<26>
MOLWT<333.79>
ROT<3>
HBD<2>
HBA<7>
CP<2.997000;0;4.73>
|
$SMI<Fc1ccccc1C2=NCC(=O)N(CC=C)c3ccc(Cl)cc23>
TS<200202222308.49>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<Fc1ccccc1C2=NCC(=O)N(CC=C)c3ccc(Cl)cc23>
STATUS<FMOL>
FRAGLIST<0,31,189,149,75,75;[2*H].[2*H].[4*]Cl.[1*]CC=C.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<26>
MOLWT<329.80>
ROT<3>
HBD<1>
HBA<6>
CP<3.737000;0;4.73>
|
$SMI<CCN1C(=O)C(C)N=C(c2ccccc2F)c3cc(Cl)ccc13>
TS<200202222308.56>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCN1C(=O)C(C)N=C(c2ccccc2F)c3cc(Cl)ccc13>
STATUS<FMOL>
FRAGLIST<0,5,189,149,139,77;[2*H].[2*]C.[4*]Cl.[1*]CC.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[3*]c1ccccc1F>
CHARGE<0>
HEAVY<25>
MOLWT<330.81>
ROT<2>
HBD<0>
HBA<5>
CP<4.011000;0;4.73>
|
$SMI<CCOC(=O)C1N=C(c2ccccc2)c3ccccc3N(CCC#N)C1=O>
TS<200202222308.38>
$CORE<[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12>
$ISM<CCOC(=O)C1N=C(c2ccccc2)c3ccccc3N(CCC#N)C1=O>
STATUS<FMOL>
FRAGLIST<0,33,139,171,81,139;[2*H].[4*H].[1*]CCC#N.[1*]N1C(=O)C([2*])([2*])N=C([3*])c2cc([4*])ccc12.[2*]C(=O)OCC.[3*]c1ccccc1>
CHARGE<0>
HEAVY<30>
MOLWT<362.44>
ROT<6>
HBD<1>
HBA<9>
CP<2.740000;0;4.73>
|