smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1CC2=C(C1)C(=NO2)C1=CSC=C1 | c1cc(-c2noc3c2CCC3)cs1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cc(-c2noc3c2CCC3)cs1 | 191.255 | 51.841 | 2.8918 | 3 | 0 | 22 | 26.03 |
NCC1=CC2=C(NO1)C=C(S2)C#C | C#Cc1cc2c(s1)C=C(CN)ON2 | false | CCC1CCC2CC(CC)CC2C1 | C1=Cc2sccc2NO1 | 192.243 | 53.9931 | 1.3861 | 4 | 2 | 21 | 47.28 |
CC12CC1S(=O)(=O)NC1CCCC21 | CC12CC1S(=O)(=O)NC1CCCC12 | false | CC1(C)CC2CCCC2C2(C)CC12 | O=S1(=O)NC2CCCC2C2CC21 | 201.291 | 49.6965 | 0.8667 | 2 | 1 | 28 | 46.17 |
O=S1(=O)CNC2=CC=NN2CCO1 | O=S1(=O)CNc2ccnn2CCO1 | false | CC1(C)CCCC2CCCC2CC1 | O=S1(=O)CNc2ccnn2CCO1 | 203.223 | 45.5885 | -0.3875 | 6 | 1 | 22 | 73.22 |
NC1C2C3OC3CC3=C(C=NS3)C12 | NC1C2c3cnsc3CC3OC3C12 | false | CC1C2C3CCCC3CC3CC3C12 | c1nsc2c1C1CC1C1OC1C2 | 194.259 | 48.6854 | 0.5073 | 4 | 1 | 23 | 51.44 |
CC1=NC(C=C(C=O)N=CN)=NS1 | Cc1nc(C=C(C=O)N=CN)ns1 | false | CCCC(CC)CC1CCC(C)C1 | c1ncsn1 | 196.235 | 51.3664 | 0.37332 | 5 | 1 | 21 | 81.23 |
NC1=CC2=C(N1)C(N)=C(CCO)S2 | Nc1cc2sc(CCO)c(N)c2[nH]1 | false | CCCC1CC2CC(C)CC2C1C | c1cc2sccc2[nH]1 | 197.263 | 55.7903 | 0.9286 | 4 | 4 | 24 | 88.06 |
ON1C(=O)CC2C1=CC1=NSC=C21 | O=C1CC2C(=Cc3nscc32)N1O | false | CC1CC2C3CCCC3CC2C1C | O=C1CC2C(=Cc3nscc32)N1 | 194.215 | 46.0815 | 1.2027 | 4 | 1 | 19 | 53.43 |
CC1CCON2C(=S)NC(=N)C12C | CC1CCON2C(=S)NC(=N)C12C | true | CC1CC(C)C2(C)C(C)CCCC12 | N=C1NC(=S)N2OCCCC12 | 199.279 | 53.4374 | 0.88387 | 3 | 2 | 26 | 48.35 |
CCOC1CCC2=C(C1)OC=C2Cl | CCOC1CCc2c(Cl)coc2C1 | false | CCCC1CCC2C(C)CCC2C1 | c1cc2c(o1)CCCC2 | 200.665 | 51.157 | 2.8268 | 2 | 0 | 26 | 22.37 |
O=C(CC#C)C1OS(=O)(=O)CC=C1 | C#CCC(=O)C1C=CCS(=O)(=O)O1 | false | CCCC(C)C1CCCC(C)(C)C1 | O=S1(=O)CC=CCO1 | 200.215 | 46.2568 | -0.1364 | 4 | 0 | 21 | 60.44 |
CC1=C2OCCNN=C2N(S1)C=N | CC1=C2OCCNN=C2N(C=N)S1 | false | CCC1CC(C)C2CCCCCC12 | C1=C2OCCNN=C2NS1 | 198.251 | 52.3034 | 0.72207 | 5 | 2 | 23 | 60.71 |
CC1(C)CC2COS(=O)(=O)C1(C)O2 | CC1(C)CC2COS(=O)(=O)C1(C)O2 | true | CC1(C)CCC2CC(C)(C)C1(C)C2 | O=S1(=O)OCC2CCC1O2 | 206.263 | 46.5478 | 0.8777 | 4 | 0 | 27 | 52.6 |
CCCCNN1SC=C(C#C)C1=O | C#Cc1csn(NCCCC)c1=O | false | CCCCCC1CCC(CC)C1C | O=c1ccs[nH]1 | 196.275 | 55.6497 | 1.2347 | 4 | 1 | 25 | 34.03 |
CC1=CC(Cl)=C2N1CCCNC2=C | C=C1NCCCn2c(C)cc(Cl)c21 | false | CC1CC(C)C2C(C)CCCCC12 | C=C1NCCCn2cccc21 | 196.681 | 55.8327 | 2.41392 | 2 | 1 | 26 | 16.96 |
CC1=NOCC(C)(C)N(O)C(=S)N1 | CC1=NOCC(C)(C)N(O)C(=S)N1 | true | CC1CCCC(C)(C)C(C)C(C)C1 | S=C1NC=NOCCN1 | 203.267 | 52.4992 | 0.6943 | 4 | 2 | 26 | 57.09 |
CC1CCN(C1)C1=C(C=O)C=CS1 | CC1CCN(c2sccc2C=O)C1 | false | CCC1CCCC1C1CCC(C)C1 | c1csc(N2CCCC2)c1 | 195.287 | 55.7005 | 2.4068 | 3 | 0 | 26 | 20.31 |
CC12CN1C1=NSC=C1C=CC2=O | CC12CN1c1nscc1C=CC2=O | false | CC1CCC2CCCC2C2CC12C | O=C1C=Cc2csnc2N2CC12 | 192.243 | 51.906 | 1.3177 | 4 | 0 | 21 | 32.97 |
NCCCC1=NN2N=CC(Cl)=C2C1 | NCCCC1=Nn2ncc(Cl)c2C1 | false | CCCCC1CC2CCC(C)C2C1 | C1=Nn2nccc2C1 | 198.657 | 52.0624 | 1.0356 | 4 | 1 | 24 | 56.2 |
ClC1=C2NC(CNN2N=C1)=CC=O | O=CC=C1CNn2ncc(Cl)c2N1 | false | CCCC1CCC2CCC(C)C2C1 | C=C1CNn2nccc2N1 | 198.613 | 49.2344 | 0.5883 | 5 | 2 | 20 | 58.95 |
OCC(=C)C1CCN1NC(=S)NO | C=C(CO)C1CCN1NC(=S)NO | false | CCC(C)CC1CCC1C(C)CC | C1CNC1 | 203.267 | 51.9927 | -0.6225 | 4 | 4 | 26 | 67.76 |
CC(C=CC(N)C#C)C1=CN=CS1 | C#CC(N)C=CC(C)c1cncs1 | false | CCC(C)CCC(C)C1CCCC1 | c1cscn1 | 192.287 | 56.4774 | 1.7633 | 3 | 1 | 25 | 38.91 |
COC1=CC(=CN1C(=S)NO)C#N | COc1cc(C#N)cn1C(=S)NO | false | CCC1CC(CC)C(C(C)CC)C1 | c1cc[nH]c1 | 197.219 | 48.6172 | 0.48018 | 5 | 2 | 20 | 70.21 |
CN(C(=C)CCC=O)S(=O)(=O)C#C | C#CS(=O)(=O)N(C)C(=C)CCC=O | false | CCCCC(C)C(C)C(C)(C)CC | 201.247 | 49.9538 | 0.3315 | 3 | 0 | 24 | 54.45 | |
NC1COC2=C(CCC2)NS1(=O)=O | NC1COC2=C(CCC2)NS1(=O)=O | true | CC1CCC2CCCC2CC1(C)C | O=S1(=O)CCOC2=C(CCC2)N1 | 204.251 | 46.8599 | -0.3837 | 4 | 2 | 25 | 81.42 |
NC1C2CC3=C(C=C(O)S3)C1CO2 | NC1C2Cc3sc(O)cc3C1CO2 | false | CC1CC2CC3CCC(C3C)C2C1 | c1cc2c(s1)CC1CC2CO1 | 197.259 | 50.1442 | 0.8195 | 4 | 2 | 24 | 55.48 |
CN1CCC2CCC2(C1)S(C)(=O)=O | CN1CCC2CCC2(S(C)(=O)=O)C1 | false | CC1CCC2CCC2(C(C)(C)C)C1 | C1CC2CCC2CN1 | 203.307 | 52.4128 | 0.5153 | 3 | 0 | 30 | 37.38 |
COC1OCCNC(=S)NCC1N | COC1OCCNC(=S)NCC1N | true | CCC1CCCCC(C)CCC1C | S=C1NCCCOCCN1 | 205.283 | 53.3278 | -1.2195 | 4 | 3 | 28 | 68.54 |
O=C1C(NCC#C)=NC2=NSC=C12 | C#CCNC1=Nc2nscc2C1=O | false | CCCCC1CC2CCCC2C1C | O=C1C=Nc2nscc21 | 191.215 | 50.3752 | 0.5922 | 5 | 1 | 18 | 54.35 |
O=C1C2CS(=O)(=O)C3CNC2C1N3 | O=C1C2CS(=O)(=O)C3CNC2C1N3 | true | CC1C2CC3CCC2C1CC3(C)C | O=C1C2CS(=O)(=O)C3CNC2C1N3 | 202.235 | 44.7862 | -2.1302 | 5 | 2 | 23 | 75.27 |
COC1CC(CO1)C1=NNC(=O)S1 | COC1CC(c2n[nH]c(=O)s2)CO1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1[nH]nc(C2CCOC2)s1 | 202.235 | 46.8417 | 0.3078 | 5 | 1 | 23 | 64.21 |
CC=C(CN)C1=C(N)SC=C1CO | CC=C(CN)c1c(CO)csc1N | false | CCC(CC)C1C(C)CCC1CC | c1ccsc1 | 198.291 | 57.3596 | 1.1846 | 4 | 3 | 27 | 72.27 |
NC(CC1CS(=O)(=O)N1O)C1CN1 | NC(CC1CS(=O)(=O)N1O)C1CN1 | true | CC(CC1CC(C)(C)C1C)C1CC1 | O=S1(=O)CC(CCC2CN2)N1 | 207.255 | 45.5834 | -1.9212 | 5 | 3 | 26 | 105.57 |
OC1=CN=C(S1)C1(CC(=O)N1)C=C | C=CC1(c2ncc(O)s2)CC(=O)N1 | false | CCC1(C2CCC(C)C2)CC(C)C1 | O=C1CC(c2nccs2)N1 | 196.231 | 48.4135 | 0.7499 | 4 | 2 | 21 | 62.22 |
O=CC=CC1CON=CNC(=S)N1 | O=CC=CC1CON=CNC(=S)N1 | true | CCCCC1CCCCCC(C)C1 | S=C1NC=NOCCN1 | 199.235 | 52.3054 | -0.4523 | 4 | 2 | 22 | 62.72 |
CC1OC(CCCC2CC2)S1(=O)=O | CC1OC(CCCC2CC2)S1(=O)=O | true | CC1CC(CCCC2CC2)C1(C)C | O=S1(=O)COC1CCCC1CC1 | 204.291 | 49.8298 | 1.6838 | 3 | 0 | 29 | 43.37 |
CCOC=NNS(=O)(=O)C1(C)CC1 | CCOC=NNS(=O)(=O)C1(C)CC1 | true | CCCCCCC(C)(C)C1(C)CC1 | C1CC1 | 206.267 | 49.8125 | 0.4381 | 4 | 1 | 27 | 67.76 |
CNC(C)C(=O)C1CNS(=O)(=O)N1 | CNC(C)C(=O)C1CNS(=O)(=O)N1 | true | CCC(C)C(C)C1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 207.255 | 47.3749 | -2.0304 | 4 | 3 | 26 | 87.3 |
NNC(=S)N(N)CC=CC(=C)CO | C=C(C=CCN(N)C(=S)NN)CO | false | CCC(C)CCCC(C)C(C)CC | 202.283 | 56.1803 | -0.985 | 4 | 4 | 27 | 87.54 | |
NC12CC1(NC(=N)C2)C1=NC=CS1 | N=C1CC2(N)CC2(c2nccs2)N1 | false | CC1CC2(C)CC2(C2CCCC2)C1 | N=C1CC2CC2(c2nccs2)N1 | 194.263 | 50.8068 | 0.41017 | 4 | 3 | 23 | 74.79 |
CC12CCN1C(=S)NC(CC#C)=C2 | C#CCC1=CC2(C)CCN2C(=S)N1 | false | CCCC1CC(C)C2CCC2(C)C1 | S=C1NC=CC2CCN12 | 192.287 | 56.9947 | 1.2461 | 1 | 1 | 25 | 15.27 |
OC1=C(Cl)C(CCC(=C)C=O)=CS1 | C=C(C=O)CCc1csc(O)c1Cl | false | CCC(C)CCC1CCC(C)C1C | c1ccsc1 | 216.689 | 54.5188 | 2.7948 | 3 | 1 | 22 | 37.3 |
NC(=S)N1C2CC3C1C=CCC23N | NC(=S)N1C2C=CCC3(N)C2CC13 | false | CC(C)C1C2CCCC3(C)C2CC13 | C1=CC2NC3CC2C3C1 | 195.291 | 54.9828 | -0.0399 | 2 | 2 | 26 | 55.28 |
CCC(C)NS(=O)(=O)C(CO)OC | CCC(C)NS(=O)(=O)C(CO)OC | true | CCC(C)CC(C)(C)C(CC)CC | 211.283 | 49.6913 | -0.3309 | 4 | 2 | 30 | 75.63 | |
CC=NN=C1OC2=NSC(C)=C2O1 | CC=NN=c1oc2nsc(C)c2o1 | false | CCCCC1CC2CCC(C)C2C1 | N=c1oc2csnc2o1 | 197.219 | 48.618 | 1.69712 | 6 | 0 | 20 | 63.89 |
CN1C(=S)NCC11C=CCC2NC12 | CN1C(=S)NCC12C=CCC1NC12 | false | CC1CCC2(CCCC3CC32)C1C | S=C1NCC2(C=CCC3NC32)N1 | 195.291 | 55.5634 | -0.1546 | 2 | 2 | 26 | 37.21 |
OCC1CC(C1O)C1=CSC(=O)N1 | O=c1[nH]c(C2CC(CO)C2O)cs1 | false | CCC1CC(C2CCC(C)C2)C1C | O=c1[nH]c(C2CCC2)cs1 | 201.247 | 48.8803 | -0.1069 | 4 | 3 | 24 | 73.32 |
CCOC(C#C)C1=C(SN=C1)C#C | C#Cc1sncc1C(C#C)OCC | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 191.255 | 53.249 | 1.8352 | 3 | 0 | 22 | 22.12 |
COC1CC2C3CN3S(=O)(=O)OC12 | COC1CC2C1OS(=O)(=O)N1CC21 | false | CCC1CC2C1CC(C)(C)C1CC21 | O=S1(=O)OC2CCC2C2CN21 | 205.235 | 43.1908 | -0.6509 | 4 | 0 | 24 | 55.61 |
CC(C)(C=C)N1SC(=O)C(Cl)=C1O | C=CC(C)(C)n1sc(=O)c(Cl)c1O | false | CCC(C)(C)C1CC(C)C(C)C1C | O=c1cc[nH]s1 | 219.693 | 54.7728 | 2.1899 | 4 | 1 | 23 | 42.23 |
CC(CS(N)(=O)=O)N1CCNC1=S | CC(CS(N)(=O)=O)N1CCNC1=S | true | CC1CCCC1C(C)CC(C)(C)C | S=C1NCCN1 | 223.323 | 54.7429 | -1.1465 | 3 | 2 | 26 | 75.43 |
CNC1=CC2=C(S1)C(O)C(C)N2C | CNc1cc2c(s1)C(O)C(C)N2C | false | CCC1CC2C(C)C(C)C(C)C2C1 | c1cc2c(s1)CCN2 | 198.291 | 56.6905 | 1.6615 | 4 | 2 | 27 | 35.5 |
C=CCN1C(C=O)S(=O)(=O)CC1=N | C=CCN1C(=N)CS(=O)(=O)C1C=O | false | CCCC1C(C)CC(C)(C)C1CC | N=C1CS(=O)(=O)CN1 | 202.235 | 48.2685 | -0.59493 | 4 | 1 | 23 | 78.3 |
CCOC(=C(C)C)C(=O)S(O)(=O)=O | CCOC(C(=O)S(=O)(=O)O)=C(C)C | false | CCCC(C(C)C)C(C)C(C)(C)C | 208.235 | 46.5556 | 0.7312 | 4 | 1 | 25 | 80.67 | |
ON1C=NCC2CC=CC2S1(=O)=O | O=S1(=O)C2C=CCC2CN=CN1O | false | CC1CCCC2CCCC2C1(C)C | O=S1(=O)NC=NCC2CC=CC21 | 202.235 | 46.9393 | -0.006 | 4 | 1 | 23 | 69.97 |
CC1=C(C)C(C#CC#C)=C(S1)C=O | C#CC#Cc1c(C=O)sc(C)c1C | false | CCCCC1C(CC)CC(C)C1C | c1ccsc1 | 188.251 | 54.8915 | 2.16214 | 2 | 0 | 21 | 17.07 |
O=C1ON=CS(=O)(=O)CCC1C#C | C#CC1CCS(=O)(=O)C=NOC1=O | false | CCC1CCC(C)(C)CCCC1C | O=C1CCCS(=O)(=O)C=NO1 | 201.203 | 45.3108 | -0.4592 | 5 | 0 | 20 | 72.8 |
O=S1(=O)NCC2=CCCCC2CO1 | O=S1(=O)NCC2=CCCCC2CO1 | true | CC1(C)CCC2CCCCC2CC1 | O=S1(=O)NCC2=CCCCC2CO1 | 203.263 | 48.2985 | 0.5775 | 3 | 1 | 26 | 55.4 |
CC1OCCC2C1(N)COS2(=O)=O | CC1OCCC2C1(N)COS2(=O)=O | true | CC1CCCC2C(C)(C)CCC12C | O=S1(=O)OCC2COCCC21 | 207.251 | 45.6092 | -0.7787 | 5 | 1 | 26 | 78.62 |
OCC1(CC2=NSN=C12)C(=O)C=C | C=CC(=O)C1(CO)Cc2nsnc21 | false | CCC(C)C1(CC)CC2CCCC21 | C1Cc2nsnc21 | 196.231 | 47.5808 | 0.0794 | 5 | 1 | 21 | 63.08 |
CC1OS(=O)(=O)C(C)(C)C1C=NN | CC1OS(=O)(=O)C(C)(C)C1C=NN | true | CCCC1C(C)CC(C)(C)C1(C)C | O=S1(=O)CCCO1 | 206.267 | 49.7152 | 0.0742 | 5 | 1 | 27 | 81.75 |
NN=CC1C=CCC1OS(N)(=O)=O | NN=CC1C=CCC1OS(N)(=O)=O | true | CCCC1CCCC1CC(C)(C)C | C1=CCCC1 | 205.239 | 47.9066 | -0.9043 | 5 | 2 | 24 | 107.77 |
NC1C2C3CCC3C3NC(=S)NC123 | NC1C2C3CCC3C3NC(=S)NC132 | false | CC1CC2C3CCC3C3C(C)C23C1 | S=C1NC2C3CCC3C3CC32N1 | 195.291 | 53.0678 | -0.4316 | 2 | 3 | 26 | 50.08 |
ON=C1CC2C(CC3=C2C=CS3)O1 | ON=C1CC2c3ccsc3CC2O1 | false | CCC1CC2CC3CCCC3C2C1 | N=C1CC2c3ccsc3CC2O1 | 195.243 | 49.4755 | 1.9644 | 4 | 1 | 22 | 41.82 |
O=C1CCC=CC11OC2=NSC=C12 | O=C1CCC=CC12Oc1nscc12 | false | CC1CCCCC12CC1CCCC12 | O=C1CCC=CC12Oc1nscc12 | 193.227 | 47.801 | 1.6499 | 4 | 0 | 20 | 39.19 |
CS(=O)(=O)C12CC(C1)N=C(N2)C#N | CS(=O)(=O)C12CC(C1)N=C(C#N)N2 | false | CCC1CC2CC(C(C)(C)C)(C1)C2 | C1=NC2CC(C2)N1 | 199.235 | 46.7805 | -0.58502 | 5 | 1 | 22 | 82.32 |
O=C1C2CCC(OS(=O)(=O)C2)C1=O | O=C1C(=O)C2CCC1CS(=O)(=O)O2 | false | CC1C2CCC(CC(C)(C)C2)C1C | O=C1C(=O)C2CCC1CS(=O)(=O)O2 | 204.203 | 41.3978 | -0.7368 | 5 | 0 | 21 | 77.51 |
C=COCC=CCNC1=CSC=N1 | C=COCC=CCNc1cscn1 | false | CCCCCCCCC1CCCC1 | c1cscn1 | 196.275 | 55.8927 | 2.2713 | 4 | 1 | 25 | 34.15 |
CC=CC1C(CC=C)=CCS1(=O)=O | C=CCC1=CCS(=O)(=O)C1C=CC | false | CCCC1CCC(C)(C)C1CCC | O=S1(=O)CC=CC1 | 198.287 | 55.2858 | 1.862 | 2 | 0 | 27 | 34.14 |
CNC1=NC=C(S1)C(N)CCC#C | C#CCCC(N)c1cnc(NC)s1 | false | CCCCC(C)C1CCC(CC)C1 | c1cscn1 | 195.291 | 56.6561 | 1.598 | 4 | 2 | 26 | 50.94 |
O=S1(=O)NC=COC2CCC3C2C13 | O=S1(=O)NC=COC2CCC3C2C31 | false | CC1(C)CCCCC2CCC3C2C31 | O=S1(=O)NC=COC2CCC3C2C31 | 201.247 | 46.0705 | 0.1842 | 3 | 1 | 24 | 55.4 |
O=C1CC2C1CCOC1=C2C=NS1 | O=C1CC2c3cnsc3OCCC12 | false | CC1CC2C1CCCC1CCCC12 | O=C1CC2c3cnsc3OCCC12 | 195.243 | 48.081 | 1.5982 | 4 | 0 | 22 | 39.19 |
CNCC1=C(CS(O)(=O)=O)N=NO1 | CNCc1onnc1CS(=O)(=O)O | false | CCCC1CCCC1CC(C)(C)C | c1conn1 | 207.211 | 42.3143 | -0.8232 | 6 | 2 | 22 | 105.32 |
CS(=O)(=O)C1=C(C=C)N(C=C)C=N1 | C=Cc1c(S(C)(=O)=O)ncn1C=C | false | CCC1CCC(C(C)(C)C)C1CC | c1c[nH]cn1 | 198.247 | 51.8148 | 1.0301 | 4 | 0 | 23 | 51.96 |
CC1OC11CN(C2CC1C2)C(N)=S | CC1OC12CN(C(N)=S)C1CC2C1 | false | CC(C)C1CC2(CC2C)C2CC1C2 | C1C2CC1C1(CN2)CO1 | 198.291 | 53.2814 | 0.4817 | 2 | 1 | 27 | 41.79 |
CC(O)(C=CS(=O)(=O)CC#C)C#C | C#CCS(=O)(=O)C=CC(C)(O)C#C | false | CCCC(C)(C)CCC(C)(C)CC | 198.243 | 51.2166 | -0.0677 | 3 | 1 | 23 | 54.37 | |
CC1CCN(N=C)C(=N1)S(O)(=O)=O | C=NN1CCC(C)N=C1S(=O)(=O)O | false | CCC1CCC(C)CC1C(C)(C)C | C1=NCCCN1 | 205.239 | 49.3176 | -0.06 | 5 | 1 | 24 | 82.33 |
NC1=NSC(NC2COC2C=O)=C1 | Nc1cc(NC2COC2C=O)sn1 | false | CCC1CCC1CC1CCC(C)C1 | c1cc(NC2COC2)sn1 | 199.235 | 49.7411 | 0.1035 | 6 | 2 | 22 | 77.24 |
O=C1OC(=CC1C1=CC=CS1)C#C | C#CC1=CC(c2cccs2)C(=O)O1 | false | CCC1CC(C)C(C2CCCC2)C1 | O=C1OC=CC1c1cccs1 | 190.223 | 50.068 | 1.9056 | 3 | 0 | 19 | 26.3 |
COC1=NN=C2C=C(O)C(Cl)=CN12 | COc1nnc2cc(O)c(Cl)cn12 | false | CCC1CCC2CC(C)C(C)CC12 | c1ccn2cnnc2c1 | 199.597 | 46.2138 | 1.0969 | 5 | 1 | 19 | 59.65 |
OC1C2=CSN=C2C11COC(=O)C1 | O=C1CC2(CO1)c1nscc1C2O | false | CC1CCC2(C1)C(C)C1CCCC12 | O=C1CC2(CO1)Cc1csnc12 | 197.215 | 44.3278 | 0.3748 | 5 | 1 | 20 | 59.42 |
COC=CCOCC1=NC(=O)NS1 | COC=CCOCc1nc(=O)[nH]s1 | false | CCCCCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 202.235 | 48.5397 | 0.5081 | 5 | 1 | 23 | 64.21 |
NC(=S)N1NC2C3CC(C3=O)C2=C1 | NC(=S)N1C=C2C3CC(C3=O)C2N1 | false | CC(C)C1CC2C3CC(C3C)C2C1 | O=C1C2CC1C1NNC=C21 | 195.247 | 50.2351 | -0.4785 | 3 | 2 | 22 | 58.36 |
CC(CS(O)(=O)=O)C1(C)OC1C#C | C#CC1OC1(C)C(C)CS(=O)(=O)O | false | CCC1CC1(C)C(C)CC(C)(C)C | C1CO1 | 204.247 | 47.6906 | 0.301 | 3 | 1 | 25 | 66.9 |
CC1N2C(=S)NNC3C=CC(O)C123 | CC1N2C(=S)NNC3C=CC(O)C312 | false | CC1CCC2CCC(C)C23C(C)C13 | S=C1NNC2C=CCC23CN13 | 197.263 | 51.8362 | -0.8787 | 3 | 3 | 24 | 47.3 |
CC1=NS(=O)(=O)C2=C1NCCC2=C | C=C1CCNC2=C1S(=O)(=O)N=C2C | false | CC1CC(C)(C)C2C(C)CCCC12 | C=C1CCNC2=C1S(=O)(=O)N=C2 | 198.247 | 50.8145 | 0.5518 | 3 | 1 | 23 | 58.53 |
CCC1NC1C1=C(C)SN=C1OC | CCC1NC1c1c(OC)nsc1C | false | CCC1CC1C1C(C)CCC1CC | c1nscc1C1CN1 | 198.291 | 53.3587 | 1.88302 | 4 | 1 | 27 | 44.06 |
CCC(C(NC)=NO)C1=CSC=N1 | CCC(C(=NO)NC)c1cscn1 | false | CCC(CC)C(CC)C1CCCC1 | c1cscn1 | 199.279 | 53.4272 | 1.6438 | 4 | 2 | 26 | 57.51 |
NC(=N)NC1=C2C3CC(O3)C2=CS1 | N=C(N)Nc1scc2c1C1CC2O1 | false | CC(C)CC1CCC2C3CC(C3)C12 | c1scc2c1C1CC2O1 | 195.247 | 51.0398 | 1.56957 | 3 | 3 | 22 | 71.13 |
OC1=CC(=O)NC(=C1)C1=CSN=C1 | O=c1cc(O)cc(-c2cnsc2)[nH]1 | false | CC1CC(C)CC(C2CCCC2)C1 | O=c1cccc(-c2cnsc2)[nH]1 | 194.215 | 49.8355 | 1.204 | 4 | 2 | 19 | 65.98 |
NC(=S)NC1=CC=C(C=CO)C=N1 | NC(=S)Nc1ccc(C=CO)cn1 | false | CCCC1CCC(CC(C)C)CC1 | c1ccncc1 | 195.247 | 56.3079 | 1.2658 | 3 | 3 | 22 | 71.17 |
C=CCC1=CC2NC2C2=C1SC=C2 | C=CCC1=CC2NC2c2ccsc21 | false | CCCC1CC2CC2C2CCCC12 | C1=CC2NC2c2ccsc21 | 189.283 | 56.7747 | 2.7341 | 2 | 1 | 24 | 21.94 |
CC12NC1CC1C2N(O)C(=S)N1O | CC12NC1CC1C2N(O)C(=S)N1O | true | CC1C(C)C2CC3CC3(C)C2C1C | S=C1NC2CC3NC3C2N1 | 201.251 | 47.3707 | -0.4613 | 4 | 3 | 24 | 68.88 |
NC1=C(SN=C1)C(=O)OCC1CN1 | Nc1cnsc1C(=O)OCC1CN1 | false | CC1CCCC1C(C)CCC1CC1 | O=C(OCC1CN1)c1ccns1 | 199.235 | 48.5996 | -0.1461 | 6 | 2 | 22 | 87.15 |
NCC1=CC(CO)C=C1S(O)(=O)=O | NCC1=CC(CO)C=C1S(=O)(=O)O | false | CCC1CC(CC)C(C(C)(C)C)C1 | C1=CCC=C1 | 205.235 | 47.3448 | -0.7347 | 4 | 3 | 24 | 100.62 |
CNC1C(=O)COS(=O)(=O)C11CC1 | CNC1C(=O)COS(=O)(=O)C12CC2 | false | CCC1C(C)CCC(C)(C)C12CC2 | O=C1COS(=O)(=O)C2(CC2)C1 | 205.235 | 44.6915 | -0.9639 | 5 | 1 | 24 | 72.47 |
CN1C=NN=CC(C)(C)N(O)C1=S | CN1C=NN=CC(C)(C)N(O)C1=S | true | CC1CCCCC(C)(C)C(C)C1C | S=C1NC=NN=CCN1 | 200.267 | 55.0495 | 0.7006 | 4 | 1 | 25 | 51.43 |
NC(=N)N1CC(=C)S(=O)(=O)NC=C1 | C=C1CN(C(=N)N)C=CNS1(=O)=O | false | CC(C)C1CCCC(C)(C)C(C)C1 | C=C1CNC=CNS1(=O)=O | 202.239 | 48.9556 | -0.90023 | 3 | 3 | 23 | 99.28 |
CC1=C(C(N)=O)C2=CSC=C2CC1 | CC1=C(C(N)=O)c2cscc2CC1 | false | CC(C)C1C(C)CCC2CCCC21 | C1=Cc2cscc2CC1 | 193.271 | 54.4284 | 1.9531 | 2 | 1 | 24 | 43.09 |
NNC(=O)C(CO)N1CCS1(=O)=O | NNC(=O)C(CO)N1CCS1(=O)=O | true | CCC(C)C(CC)C1CCC1(C)C | O=S1(=O)CCN1 | 209.227 | 43.6967 | -3.0174 | 5 | 3 | 24 | 112.73 |
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