$SMI<CN(C)c1nc(cs1)C2CCN(CC(=O)O)CC2>
TS<200202222334.10>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(cs1)C2CCN(CC(=O)O)CC2>
STATUS<FMOL>
FRAGLIST<0,1,1,195,773;[3*H].[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<18>
MOLWT<269.40>
ROT<4>
HBD<1>
HBA<5>
CP<-0.786000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C3=CCCN(CC=C)C3>
TS<200202222334.06>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C3=CCCN(CC=C)C3>
STATUS<FMOL>
FRAGLIST<0,1,1,195,669;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C1=CCCN(CC=C)C1>
CHARGE<0>
HEAVY<27>
MOLWT<390.60>
ROT<7>
HBD<1>
HBA<6>
CP<0.511000;0;4.73>
|
$SMI<COc1cc(c2sc(nc2C)N(C)C)c(OC)cc1Cl>
TS<200202222333.50>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<COc1cc(c2sc(nc2C)N(C)C)c(OC)cc1Cl>
STATUS<FMOL>
FRAGLIST<0,1,1,193,687;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cc(OC)c(Cl)cc1OC>
CHARGE<0>
HEAVY<20>
MOLWT<312.84>
ROT<4>
HBD<0>
HBA<4>
CP<3.569000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)C(=NO)C(=O)NC2C3CCC(=C(N3C2=O)C(=O)O)Cl>
TS<200202222333.39>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)C(=NO)C(=O)NC2C3CCC(=C(N3C2=O)C(=O)O)Cl>
STATUS<FMOL>
FRAGLIST<0,1,1,193,227;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(=NO)C(=O)NC1C2CCC(=C(N2C1=O)C(=O)O)Cl>
CHARGE<0>
HEAVY<28>
MOLWT<427.90>
ROT<6>
HBD<3>
HBA<10>
CP<2.035000;40;4.73>
|
$SMI<COc1cccc(c1)c2sc(nc2C)N(C)C>
TS<200202222333.50>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<COc1cccc(c1)c2sc(nc2C)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,193,685;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cccc(OC)c1>
CHARGE<0>
HEAVY<17>
MOLWT<248.37>
ROT<3>
HBD<0>
HBA<3>
CP<3.559000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2C3=CCCN(C)C3)N(C)C>
TS<200202222334.24>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2C3=CCCN(C)C3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,667;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C1=CCCN(C)C1>
CHARGE<0>
HEAVY<27>
MOLWT<392.62>
ROT<7>
HBD<0>
HBA<6>
CP<3.069000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(o3)[N+](=O)[O-]>
TS<200202222334.07>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(o3)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,1,1,195,691;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(o1)[N+](=O)[O-]>
CHARGE<0>
HEAVY<26>
MOLWT<380.46>
ROT<6>
HBD<1>
HBA<6>
CP<0.154000;57;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(cc3)[N+](=O)[O-]>
TS<200202222334.07>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(cc3)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,1,1,195,695;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(cc1)[N+](=O)[O-]>
CHARGE<0>
HEAVY<27>
MOLWT<390.50>
ROT<6>
HBD<1>
HBA<6>
CP<0.768000;57;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(F)cc3)N(C)C>
TS<200202222334.25>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(F)cc3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,701;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(F)cc1>
CHARGE<0>
HEAVY<27>
MOLWT<391.55>
ROT<7>
HBD<0>
HBA<5>
CP<4.493000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)C2COc3ccccc3O2>
TS<200202222333.51>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)C2COc3ccccc3O2>
STATUS<FMOL>
FRAGLIST<0,1,1,193,719;[1*]C.[1*]C.[2*]C.[3*]C1COc2ccccc2O1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<19>
MOLWT<276.38>
ROT<2>
HBD<0>
HBA<4>
CP<3.374000;41;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C3=CCN(C)CC3>
TS<200202222334.06>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C3=CCN(C)CC3>
STATUS<FMOL>
FRAGLIST<0,1,1,195,673;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C1=CCN(C)CC1>
CHARGE<0>
HEAVY<25>
MOLWT<364.56>
ROT<5>
HBD<1>
HBA<6>
CP<-0.243000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(cc3)[N+](=O)[O-])N(C)C>
TS<200202222334.25>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(cc3)[N+](=O)[O-])N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,695;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(cc1)[N+](=O)[O-]>
CHARGE<0>
HEAVY<29>
MOLWT<418.56>
ROT<8>
HBD<0>
HBA<6>
CP<4.100000;57;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)c2ccc3OCCOc3c2>
TS<200202222333.51>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)c2ccc3OCCOc3c2>
STATUS<FMOL>
FRAGLIST<0,1,1,193,689;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc2OCCOc2c1>
CHARGE<0>
HEAVY<19>
MOLWT<276.38>
ROT<2>
HBD<0>
HBA<4>
CP<3.540000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(CSCC[NH3+])s1>
TS<200202222334.09>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(CSCC[NH3+])s1>
STATUS<FMOL>
FRAGLIST<0,1,1,195,761;[1*]C.[1*]C.[3*]CSCC[NH3+].[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<1>
HEAVY<23>
MOLWT<359.58>
ROT<8>
HBD<2>
HBA<6>
CP<-0.965000;59;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2[N+](=O)[O-])N(C)C>
TS<200202222334.10>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2[N+](=O)[O-])N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,207;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*][N+](=O)[O-]>
CHARGE<0>
HEAVY<23>
MOLWT<342.46>
ROT<7>
HBD<0>
HBA<6>
CP<2.327000;57;4.73>
|
$SMI<CCCCN1CCC=C(C1)c2sc(nc2C3CCN(CC(=O)O)CC3)N(C)C>
TS<200202222334.06>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCCCN1CCC=C(C1)c2sc(nc2C3CCN(CC(=O)O)CC3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,195,671;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C1=CCCN(CCCC)C1>
CHARGE<0>
HEAVY<28>
MOLWT<406.65>
ROT<8>
HBD<1>
HBA<6>
CP<1.494000;0;4.73>
|
$SMI<CC(C)N(CCNC(=O)c1sc(nc1C)N(C)C)C(C)C>
TS<200202222333.49>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CC(C)N(CCNC(=O)c1sc(nc1C)N(C)C)C(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,193,643;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(=O)NCCN(C(C)C)C(C)C>
CHARGE<0>
HEAVY<21>
MOLWT<312.53>
ROT<8>
HBD<1>
HBA<5>
CP<2.938000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(CCl)s1>
TS<200202222334.09>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(CCl)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,195,753;[1*]C.[1*]C.[3*]CCl.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<20>
MOLWT<317.87>
ROT<5>
HBD<1>
HBA<5>
CP<-0.274000;10;4.73>
|
$SMI<CON=C(C(=O)NC1C2CCC=C(N2C1=O)C(=O)O)c3sc(nc3C)N(C)C>
TS<200202222333.46>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CON=C(C(=O)NC1C2CCC=C(N2C1=O)C(=O)O)c3sc(nc3C)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,193,519;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(=NOC)C(=O)NC1C2CCC=C(N2C1=O)C(=O)O>
CHARGE<0>
HEAVY<28>
MOLWT<407.49>
ROT<7>
HBD<2>
HBA<10>
CP<2.880000;10;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(C)s1>
TS<200202222333.53>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(C)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,195,209;[1*]C.[1*]C.[3*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<19>
MOLWT<283.43>
ROT<4>
HBD<1>
HBA<5>
CP<-0.337000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccccc3>
TS<200202222334.08>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccccc3>
STATUS<FMOL>
FRAGLIST<0,1,1,195,715;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccccc1>
CHARGE<0>
HEAVY<24>
MOLWT<345.50>
ROT<5>
HBD<1>
HBA<5>
CP<1.012000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2C(F)(F)F)N(C)C>
TS<200202222334.23>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2C(F)(F)F)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,657;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(F)(F)F>
CHARGE<0>
HEAVY<24>
MOLWT<365.46>
ROT<7>
HBD<0>
HBA<5>
CP<3.513000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3cccc(OC)c3)N(C)C>
TS<200202222334.24>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3cccc(OC)c3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,685;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cccc(OC)c1>
CHARGE<0>
HEAVY<28>
MOLWT<403.59>
ROT<8>
HBD<0>
HBA<6>
CP<4.363000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)C(F)(F)F>
TS<200202222333.50>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)C(F)(F)F>
STATUS<FMOL>
FRAGLIST<0,1,1,193,657;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(F)(F)F>
CHARGE<0>
HEAVY<13>
MOLWT<210.24>
ROT<2>
HBD<0>
HBA<2>
CP<2.709000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2C)N(C)C>
TS<200202222334.10>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2C)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,209;[1*]C.[1*]C.[3*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<21>
MOLWT<311.49>
ROT<6>
HBD<0>
HBA<5>
CP<2.995000;0;4.73>
|
$SMI<CC1C(NC(=O)Cc2sc(nc2C)N(C)C)C(=O)N1S(=O)(=O)O>
TS<200202222333.52>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CC1C(NC(=O)Cc2sc(nc2C)N(C)C)C(=O)N1S(=O)(=O)O>
STATUS<FMOL>
FRAGLIST<0,1,1,193,729;[1*]C.[1*]C.[2*]C.[3*]CC(=O)NC1C(C)N(C1=O)S(=O)(=O)O.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<23>
MOLWT<362.46>
ROT<6>
HBD<2>
HBA<9>
CP<0.590000;59;4.73>
|
$SMI<COc1ccc(cc1)c2sc(nc2C3CCN(CC(=O)O)CC3)N(C)C>
TS<200202222334.08>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<COc1ccc(cc1)c2sc(nc2C3CCN(CC(=O)O)CC3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,195,705;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(OC)cc1>
CHARGE<0>
HEAVY<26>
MOLWT<375.53>
ROT<6>
HBD<1>
HBA<6>
CP<1.031000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(F)cc3>
TS<200202222334.07>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(F)cc3>
STATUS<FMOL>
FRAGLIST<0,1,1,195,701;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(F)cc1>
CHARGE<0>
HEAVY<25>
MOLWT<363.49>
ROT<5>
HBD<1>
HBA<5>
CP<1.161000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccccc3Cl)N(C)C>
TS<200202222334.24>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccccc3Cl)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,677;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<27>
MOLWT<408.00>
ROT<7>
HBD<0>
HBA<5>
CP<4.813000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(CSCCN2CCC(O)(CC2)c3ccccc3)s1>
TS<200202222333.53>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(CSCCN2CCC(O)(CC2)c3ccccc3)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,193,765;[1*]C.[1*]C.[2*]C.[3*]CSCCN1CCC(O)(CC1)c2ccccc2.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<26>
MOLWT<391.64>
ROT<7>
HBD<1>
HBA<5>
CP<3.444000;20;4.73>
|
$SMI<CN(C)c1nc(C)c(CSC(=N)N)s1>
TS<200202222333.53>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(CSC(=N)N)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,193,759;[1*]C.[1*]C.[2*]C.[3*]CSC(=N)N.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<14>
MOLWT<230.38>
ROT<4>
HBD<2>
HBA<5>
CP<1.623000;59;4.73>
|
$SMI<CCOC(=O)N=C(N)c1ccc(cc1)c2sc(nc2C)N(C)C>
TS<200202222333.51>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)N=C(N)c1ccc(cc1)c2sc(nc2C)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,193,697;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(cc1)C(=NC(=O)OCC)N>
CHARGE<0>
HEAVY<23>
MOLWT<332.46>
ROT<6>
HBD<1>
HBA<6>
CP<3.098000;40;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)c2ccc(Cl)cc2>
TS<200202222333.51>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)c2ccc(Cl)cc2>
STATUS<FMOL>
FRAGLIST<0,1,1,193,699;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(Cl)cc1>
CHARGE<0>
HEAVY<16>
MOLWT<252.78>
ROT<2>
HBD<0>
HBA<2>
CP<4.259000;0;4.73>
|
$SMI<COc1cc(c2sc(nc2C3CCN(CC(=O)O)CC3)N(C)C)c(OC)cc1Cl>
TS<200202222334.07>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<COc1cc(c2sc(nc2C3CCN(CC(=O)O)CC3)N(C)C)c(OC)cc1Cl>
STATUS<FMOL>
FRAGLIST<0,1,1,195,687;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cc(OC)c(Cl)cc1OC>
CHARGE<0>
HEAVY<29>
MOLWT<440.00>
ROT<7>
HBD<1>
HBA<7>
CP<1.041000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(Cl)cc3>
TS<200202222334.07>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(Cl)cc3>
STATUS<FMOL>
FRAGLIST<0,1,1,195,699;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(Cl)cc1>
CHARGE<0>
HEAVY<25>
MOLWT<379.94>
ROT<5>
HBD<1>
HBA<5>
CP<1.731000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)C(=CC2CCCCC2)C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)O>
TS<200202222333.39>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)C(=CC2CCCCC2)C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)O>
STATUS<FMOL>
FRAGLIST<0,1,1,193,217;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(=CC1CCCCC1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O>
CHARGE<0>
HEAVY<33>
MOLWT<492.71>
ROT<7>
HBD<2>
HBA<9>
CP<4.457000;30;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)[N+](=O)[O-]>
TS<200202222333.53>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,1,1,195,207;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*][N+](=O)[O-]>
CHARGE<0>
HEAVY<21>
MOLWT<314.40>
ROT<5>
HBD<1>
HBA<6>
CP<-1.005000;57;4.73>
|
$SMI<CN(C)c1nc(C)c(CSCCN)s1>
TS<200202222333.53>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(CSCCN)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,193,763;[1*]C.[1*]C.[2*]C.[3*]CSCCN.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<14>
MOLWT<231.41>
ROT<5>
HBD<1>
HBA<4>
CP<1.533000;20;4.73>
|
$SMI<CCc1sc(nc1C2CCN(CC(=O)O)CC2)N(C)C>
TS<200202222334.08>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCc1sc(nc1C2CCN(CC(=O)O)CC2)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,195,723;[1*]C.[1*]C.[3*]CC.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<20>
MOLWT<297.46>
ROT<5>
HBD<1>
HBA<5>
CP<0.192000;0;4.73>
|
$SMI<COc1ccc(cc1)c2sc(nc2C)N(C)C>
TS<200202222333.51>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<COc1ccc(cc1)c2sc(nc2C)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,193,705;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(OC)cc1>
CHARGE<0>
HEAVY<17>
MOLWT<248.37>
ROT<3>
HBD<0>
HBA<3>
CP<3.559000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3cc(C)no3>
TS<200202222334.08>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3cc(C)no3>
STATUS<FMOL>
FRAGLIST<0,1,1,195,721;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cc(C)no1>
CHARGE<0>
HEAVY<24>
MOLWT<350.48>
ROT<5>
HBD<1>
HBA<6>
CP<-0.135000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)C2=CCCN(C)C2>
TS<200202222333.50>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)C2=CCCN(C)C2>
STATUS<FMOL>
FRAGLIST<0,1,1,193,667;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C1=CCCN(C)C1>
CHARGE<0>
HEAVY<16>
MOLWT<237.40>
ROT<2>
HBD<0>
HBA<3>
CP<2.435000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C(=O)N>
TS<200202222334.05>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C(=O)N>
STATUS<FMOL>
FRAGLIST<0,1,1,195,635;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(=O)N>
CHARGE<0>
HEAVY<21>
MOLWT<312.43>
ROT<5>
HBD<2>
HBA<7>
CP<-2.299000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(cc3)C(=N)N>
TS<200202222334.07>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(cc3)C(=N)N>
STATUS<FMOL>
FRAGLIST<0,1,1,195,693;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(cc1)C(=N)N>
CHARGE<0>
HEAVY<27>
MOLWT<387.55>
ROT<6>
HBD<3>
HBA<7>
CP<-0.376000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C3=CCCN(C)C3>
TS<200202222334.06>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C3=CCCN(C)C3>
STATUS<FMOL>
FRAGLIST<0,1,1,195,667;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C1=CCCN(C)C1>
CHARGE<0>
HEAVY<25>
MOLWT<364.56>
ROT<5>
HBD<1>
HBA<6>
CP<-0.093000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(CSCC[NH3+])s1>
TS<200202222333.53>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(CSCC[NH3+])s1>
STATUS<FMOL>
FRAGLIST<0,1,1,193,761;[1*]C.[1*]C.[2*]C.[3*]CSCC[NH3+].[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<1>
HEAVY<14>
MOLWT<232.42>
ROT<5>
HBD<1>
HBA<3>
CP<1.563000;59;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)c2ccc(F)cc2>
TS<200202222333.51>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)c2ccc(F)cc2>
STATUS<FMOL>
FRAGLIST<0,1,1,193,701;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(F)cc1>
CHARGE<0>
HEAVY<16>
MOLWT<236.33>
ROT<2>
HBD<0>
HBA<2>
CP<3.689000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)c2ccc(cc2)[N+](=O)[O-]>
TS<200202222333.51>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)c2ccc(cc2)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,1,1,193,695;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(cc1)[N+](=O)[O-]>
CHARGE<0>
HEAVY<18>
MOLWT<263.34>
ROT<3>
HBD<0>
HBA<3>
CP<3.296000;57;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)C(=O)NCCCN>
TS<200202222333.49>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)C(=O)NCCCN>
STATUS<FMOL>
FRAGLIST<0,1,1,193,641;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(=O)NCCCN>
CHARGE<0>
HEAVY<16>
MOLWT<242.38>
ROT<6>
HBD<2>
HBA<5>
CP<0.692000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3cccc(c3)[N+](=O)[O-]>
TS<200202222334.07>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3cccc(c3)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,1,1,195,683;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cccc(c1)[N+](=O)[O-]>
CHARGE<0>
HEAVY<27>
MOLWT<390.50>
ROT<6>
HBD<1>
HBA<6>
CP<0.768000;57;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2C3COc4ccccc4O3)N(C)C>
TS<200202222334.26>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2C3COc4ccccc4O3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,719;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[3*]C1COc2ccccc2O1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<30>
MOLWT<431.60>
ROT<7>
HBD<0>
HBA<7>
CP<4.178000;41;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2CCl)N(C)C>
TS<200202222334.27>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2CCl)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,753;[1*]C.[1*]C.[3*]CCl.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<22>
MOLWT<345.93>
ROT<7>
HBD<0>
HBA<5>
CP<3.058000;10;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(Cl)s1>
TS<200202222334.09>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(Cl)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,195,755;[1*]C.[1*]C.[3*]Cl.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<19>
MOLWT<303.84>
ROT<4>
HBD<1>
HBA<5>
CP<-0.054000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2CC)N(C)C>
TS<200202222334.26>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2CC)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,723;[1*]C.[1*]C.[3*]CC.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<22>
MOLWT<325.52>
ROT<7>
HBD<0>
HBA<5>
CP<3.524000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)c2ccccc2Cl>
TS<200202222333.50>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)c2ccccc2Cl>
STATUS<FMOL>
FRAGLIST<0,1,1,193,677;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<16>
MOLWT<252.78>
ROT<2>
HBD<0>
HBA<2>
CP<4.009000;0;4.73>
|
$SMI<CC(C)c1cc(C(C)C)c(c2sc(nc2C3CCN(CC(=O)O)CC3)N(C)C)c(c1)C(C)C>
TS<200202222334.06>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CC(C)c1cc(C(C)C)c(c2sc(nc2C3CCN(CC(=O)O)CC3)N(C)C)c(c1)C(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,195,675;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1c(cc(cc1C(C)C)C(C)C)C(C)C>
CHARGE<0>
HEAVY<33>
MOLWT<471.77>
ROT<8>
HBD<1>
HBA<5>
CP<4.693000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2Cl)N(C)C>
TS<200202222334.27>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2Cl)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,755;[1*]C.[1*]C.[3*]Cl.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<21>
MOLWT<331.90>
ROT<6>
HBD<0>
HBA<5>
CP<3.278000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(CN3CCC(CC3)c4c[nH]c5ccccc45)s1>
TS<200202222334.09>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(CN3CCC(CC3)c4c[nH]c5ccccc45)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,195,757;[1*]C.[1*]C.[3*]CN1CCC(CC1)c2c[nH]c3ccccc23.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<34>
MOLWT<481.72>
ROT<7>
HBD<2>
HBA<6>
CP<1.589000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2C3=CCN(C)CC3)N(C)C>
TS<200202222334.24>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2C3=CCN(C)CC3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,673;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C1=CCN(C)CC1>
CHARGE<0>
HEAVY<27>
MOLWT<392.62>
ROT<7>
HBD<0>
HBA<6>
CP<2.919000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(C#N)s1>
TS<200202222333.53>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(C#N)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,195,211;[1*]C.[1*]C.[3*]C#N.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<20>
MOLWT<294.41>
ROT<4>
HBD<1>
HBA<6>
CP<-1.080000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(CSCCN)s1>
TS<200202222334.09>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(CSCCN)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,195,763;[1*]C.[1*]C.[3*]CSCCN.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<23>
MOLWT<358.57>
ROT<8>
HBD<2>
HBA<7>
CP<-0.995000;20;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(CSC(=N)N)s1>
TS<200202222334.09>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(CSC(=N)N)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,195,759;[1*]C.[1*]C.[3*]CSC(=N)N.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<23>
MOLWT<357.54>
ROT<7>
HBD<3>
HBA<8>
CP<-0.905000;59;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)c2ccccc2>
TS<200202222333.51>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)c2ccccc2>
STATUS<FMOL>
FRAGLIST<0,1,1,193,715;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccccc1>
CHARGE<0>
HEAVY<15>
MOLWT<218.34>
ROT<2>
HBD<0>
HBA<2>
CP<3.540000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)C(=O)NN=CC=Cc2ccc(o2)[N+](=O)[O-]>
TS<200202222333.49>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)C(=O)NN=CC=Cc2ccc(o2)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,1,1,193,645;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(=O)NN=CC=Cc1ccc(o1)[N+](=O)[O-]>
CHARGE<0>
HEAVY<24>
MOLWT<349.40>
ROT<7>
HBD<1>
HBA<6>
CP<1.741000;57;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)C2=CCN(C)CC2>
TS<200202222333.50>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)C2=CCN(C)CC2>
STATUS<FMOL>
FRAGLIST<0,1,1,193,673;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C1=CCN(C)CC1>
CHARGE<0>
HEAVY<16>
MOLWT<237.40>
ROT<2>
HBD<0>
HBA<3>
CP<2.285000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)c2ccc(O)c(O)c2>
TS<200202222333.50>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)c2ccc(O)c(O)c2>
STATUS<FMOL>
FRAGLIST<0,1,1,193,681;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(O)c(O)c1>
CHARGE<0>
HEAVY<17>
MOLWT<250.34>
ROT<2>
HBD<2>
HBA<4>
CP<2.687000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(N)s1>
TS<200202222334.10>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(N)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,195,771;[1*]C.[1*]C.[3*]N.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<19>
MOLWT<284.42>
ROT<4>
HBD<2>
HBA<6>
CP<-1.343000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)C(=CC2C3CCCC23)C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O>
TS<200202222333.39>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)C(=CC2C3CCCC23)C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O>
STATUS<FMOL>
FRAGLIST<0,1,1,193,213;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(=CC1C2CCCC12)C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)O>
CHARGE<0>
HEAVY<33>
MOLWT<490.69>
ROT<7>
HBD<2>
HBA<9>
CP<3.653000;30;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(OCc4ccc(Cl)cc4)cc3>
TS<200202222334.08>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(OCc4ccc(Cl)cc4)cc3>
STATUS<FMOL>
FRAGLIST<0,1,1,195,707;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(OCc2ccc(Cl)cc2)cc1>
CHARGE<0>
HEAVY<33>
MOLWT<486.07>
ROT<8>
HBD<1>
HBA<6>
CP<3.512000;41;4.73>
|
$SMI<CN(C)c1nc(C)c(CN2CCC(CC2)c3c[nH]c4ccccc34)s1>
TS<200202222333.52>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(CN2CCC(CC2)c3c[nH]c4ccccc34)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,193,757;[1*]C.[1*]C.[2*]C.[3*]CN1CCC(CC1)c2c[nH]c3ccccc23.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<25>
MOLWT<354.56>
ROT<4>
HBD<1>
HBA<3>
CP<4.117000;0;4.73>
|
$SMI<CCC(Cc1sc(nc1C)N(C)C)NC(=NC#N)NC>
TS<200202222333.52>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCC(Cc1sc(nc1C)N(C)C)NC(=NC#N)NC>
STATUS<FMOL>
FRAGLIST<0,1,1,193,749;[1*]C.[1*]C.[2*]C.[3*]CC(CC)NC(=NC#N)NC.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<20>
MOLWT<294.47>
ROT<7>
HBD<2>
HBA<6>
CP<1.987000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc4OCCOc4c3>
TS<200202222334.07>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc4OCCOc4c3>
STATUS<FMOL>
FRAGLIST<0,1,1,195,689;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc2OCCOc2c1>
CHARGE<0>
HEAVY<28>
MOLWT<403.54>
ROT<5>
HBD<1>
HBA<7>
CP<1.012000;0;4.73>
|
$SMI<CC(c1sc(nc1C2CCN(CC(=O)O)CC2)N(C)C)c3ccc(c(F)c3)c4ccc(O)cc4>
TS<200202222334.06>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CC(c1sc(nc1C2CCN(CC(=O)O)CC2)N(C)C)c3ccc(c(F)c3)c4ccc(O)cc4>
STATUS<FMOL>
FRAGLIST<0,1,1,195,653;[1*]C.[1*]C.[3*]C(C)c1ccc(c(F)c1)c2ccc(O)cc2.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<34>
MOLWT<483.65>
ROT<7>
HBD<2>
HBA<6>
CP<3.053000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(Cc2ccccc2)s1>
TS<200202222333.52>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(Cc2ccccc2)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,193,751;[1*]C.[1*]C.[2*]C.[3*]Cc1ccccc1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<16>
MOLWT<232.37>
ROT<3>
HBD<0>
HBA<2>
CP<3.759000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C(F)(F)F>
TS<200202222334.06>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C(F)(F)F>
STATUS<FMOL>
FRAGLIST<0,1,1,195,657;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(F)(F)F>
CHARGE<0>
HEAVY<22>
MOLWT<337.40>
ROT<5>
HBD<1>
HBA<5>
CP<0.181000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc4OCCOc4c3)N(C)C>
TS<200202222334.25>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc4OCCOc4c3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,689;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc2OCCOc2c1>
CHARGE<0>
HEAVY<30>
MOLWT<431.60>
ROT<7>
HBD<0>
HBA<7>
CP<4.344000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3cc(C)no3)N(C)C>
TS<200202222334.26>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3cc(C)no3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,721;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cc(C)no1>
CHARGE<0>
HEAVY<26>
MOLWT<378.54>
ROT<7>
HBD<0>
HBA<6>
CP<3.197000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)c2ccc(cc2)C(=N)N>
TS<200202222333.51>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)c2ccc(cc2)C(=N)N>
STATUS<FMOL>
FRAGLIST<0,1,1,193,693;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(cc1)C(=N)N>
CHARGE<0>
HEAVY<18>
MOLWT<260.39>
ROT<3>
HBD<2>
HBA<4>
CP<2.152000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2C(=O)N)N(C)C>
TS<200202222334.23>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2C(=O)N)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,635;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C(=O)N>
CHARGE<0>
HEAVY<23>
MOLWT<340.49>
ROT<7>
HBD<1>
HBA<7>
CP<1.033000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C3COc4ccccc4O3>
TS<200202222334.08>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)C3COc4ccccc4O3>
STATUS<FMOL>
FRAGLIST<0,1,1,195,719;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[3*]C1COc2ccccc2O1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<28>
MOLWT<403.54>
ROT<5>
HBD<1>
HBA<7>
CP<0.846000;41;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)c2cc(C)no2>
TS<200202222333.51>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)c2cc(C)no2>
STATUS<FMOL>
FRAGLIST<0,1,1,193,721;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cc(C)no1>
CHARGE<0>
HEAVY<15>
MOLWT<223.32>
ROT<2>
HBD<0>
HBA<3>
CP<2.393000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)c2ccc(o2)[N+](=O)[O-]>
TS<200202222333.51>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)c2ccc(o2)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,1,1,193,691;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(o1)[N+](=O)[O-]>
CHARGE<0>
HEAVY<17>
MOLWT<253.30>
ROT<3>
HBD<0>
HBA<3>
CP<2.682000;57;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)C2=CCCN(CC=C)C2>
TS<200202222333.50>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)C2=CCCN(CC=C)C2>
STATUS<FMOL>
FRAGLIST<0,1,1,193,669;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C1=CCCN(CC=C)C1>
CHARGE<0>
HEAVY<18>
MOLWT<263.44>
ROT<4>
HBD<0>
HBA<3>
CP<3.039000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(s1)c2cccc(c2)[N+](=O)[O-]>
TS<200202222333.50>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(s1)c2cccc(c2)[N+](=O)[O-]>
STATUS<FMOL>
FRAGLIST<0,1,1,193,683;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cccc(c1)[N+](=O)[O-]>
CHARGE<0>
HEAVY<18>
MOLWT<263.34>
ROT<3>
HBD<0>
HBA<3>
CP<3.296000;57;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C>
TS<200202222334.07>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,195,679;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C>
CHARGE<0>
HEAVY<33>
MOLWT<473.74>
ROT<7>
HBD<2>
HBA<6>
CP<4.002000;0;4.73>
|
$SMI<CN(C)c1nc(C)c(CSCCN2CCCCC2)s1>
TS<200202222333.53>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C)c(CSCCN2CCCCC2)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,193,767;[1*]C.[1*]C.[2*]C.[3*]CSCCN1CCCCC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<19>
MOLWT<299.54>
ROT<6>
HBD<0>
HBA<4>
CP<3.673000;20;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccccc3)N(C)C>
TS<200202222334.25>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccccc3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,715;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccccc1>
CHARGE<0>
HEAVY<26>
MOLWT<373.56>
ROT<7>
HBD<0>
HBA<5>
CP<4.344000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(O)c(O)c3)N(C)C>
TS<200202222334.24>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(O)c(O)c3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,681;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(O)c(O)c1>
CHARGE<0>
HEAVY<28>
MOLWT<405.56>
ROT<7>
HBD<2>
HBA<7>
CP<3.491000;0;4.73>
|
$SMI<CC(c1sc(nc1C2CCN(CC(=O)O)CC2)N(C)C)c3ccc(c(F)c3)c4ccccc4>
TS<200202222334.06>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CC(c1sc(nc1C2CCN(CC(=O)O)CC2)N(C)C)c3ccc(c(F)c3)c4ccccc4>
STATUS<FMOL>
FRAGLIST<0,1,1,195,655;[1*]C.[1*]C.[3*]C(C)c1ccc(c(F)c1)c2ccccc2.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<33>
MOLWT<467.65>
ROT<7>
HBD<1>
HBA<5>
CP<3.661000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccccc3Cl>
TS<200202222334.06>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccccc3Cl>
STATUS<FMOL>
FRAGLIST<0,1,1,195,677;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccccc1Cl>
CHARGE<0>
HEAVY<25>
MOLWT<379.94>
ROT<5>
HBD<1>
HBA<5>
CP<1.481000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(O)c(O)c3>
TS<200202222334.07>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(s1)c3ccc(O)c(O)c3>
STATUS<FMOL>
FRAGLIST<0,1,1,195,681;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(O)c(O)c1>
CHARGE<0>
HEAVY<26>
MOLWT<377.50>
ROT<5>
HBD<3>
HBA<7>
CP<0.159000;0;4.73>
|
$SMI<COc1cccc(c1)c2sc(nc2C3CCN(CC(=O)O)CC3)N(C)C>
TS<200202222334.07>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<COc1cccc(c1)c2sc(nc2C3CCN(CC(=O)O)CC3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,195,685;[1*]C.[1*]C.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cccc(OC)c1>
CHARGE<0>
HEAVY<26>
MOLWT<375.53>
ROT<6>
HBD<1>
HBA<6>
CP<1.031000;0;4.73>
|
$SMI<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(Cc3ccccc3)s1>
TS<200202222334.09>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CN(C)c1nc(C2CCN(CC(=O)O)CC2)c(Cc3ccccc3)s1>
STATUS<FMOL>
FRAGLIST<0,1,1,195,751;[1*]C.[1*]C.[3*]Cc1ccccc1.[2*]C1CCN(CC(=O)O)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<25>
MOLWT<359.53>
ROT<6>
HBD<1>
HBA<5>
CP<1.231000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3cccc(c3)[N+](=O)[O-])N(C)C>
TS<200202222334.24>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3cccc(c3)[N+](=O)[O-])N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,683;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1cccc(c1)[N+](=O)[O-]>
CHARGE<0>
HEAVY<29>
MOLWT<418.56>
ROT<8>
HBD<0>
HBA<6>
CP<4.100000;57;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(OC)cc3)N(C)C>
TS<200202222334.25>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(OC)cc3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,705;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(OC)cc1>
CHARGE<0>
HEAVY<28>
MOLWT<403.59>
ROT<8>
HBD<0>
HBA<6>
CP<4.363000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(cc3)C(=N)N)N(C)C>
TS<200202222334.25>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(cc3)C(=N)N)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,693;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(cc1)C(=N)N>
CHARGE<0>
HEAVY<29>
MOLWT<415.61>
ROT<8>
HBD<2>
HBA<7>
CP<2.956000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(o3)[N+](=O)[O-])N(C)C>
TS<200202222334.25>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2c3ccc(o3)[N+](=O)[O-])N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,691;[1*]C.[1*]C.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]c1ccc(o1)[N+](=O)[O-]>
CHARGE<0>
HEAVY<28>
MOLWT<408.52>
ROT<8>
HBD<0>
HBA<6>
CP<3.486000;57;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2Cc3ccccc3)N(C)C>
TS<200202222334.27>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2Cc3ccccc3)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,751;[1*]C.[1*]C.[3*]Cc1ccccc1.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<27>
MOLWT<387.59>
ROT<8>
HBD<0>
HBA<5>
CP<4.563000;0;4.73>
|
$SMI<CCOC(=O)CN1CCC(CC1)c2nc(sc2C#N)N(C)C>
TS<200202222334.10>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCOC(=O)CN1CCC(CC1)c2nc(sc2C#N)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,197,211;[1*]C.[1*]C.[3*]C#N.[2*]C1CCN(CC(=O)OCC)CC1.[1*]N([1*])c1nc([2*])c([3*])s1>
CHARGE<0>
HEAVY<22>
MOLWT<322.47>
ROT<6>
HBD<0>
HBA<6>
CP<2.252000;0;4.73>
|
$SMI<CCCCN1CCC=C(C1)c2sc(nc2C)N(C)C>
TS<200202222333.50>
$CORE<[1*]N([1*])c1nc([2*])c([3*])s1>
$ISM<CCCCN1CCC=C(C1)c2sc(nc2C)N(C)C>
STATUS<FMOL>
FRAGLIST<0,1,1,193,671;[1*]C.[1*]C.[2*]C.[1*]N([1*])c1nc([2*])c([3*])s1.[3*]C1=CCCN(CCCC)C1>
CHARGE<0>
HEAVY<19>
MOLWT<279.49>
ROT<5>
HBD<0>
HBA<3>
CP<4.022000;0;4.73>
|