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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1=NC(CCO)=CS1 | NCc1nc(CCO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 40.7952 | 0.1366 | 4 | 2 | 20 | 59.14 |
CC1NC(=S)N(N=C)C1=O | C=NN1C(=O)C(C)NC1=S | false | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 157.198 | 41.5907 | -0.2928 | 3 | 1 | 17 | 44.7 |
ClC1=CC(=O)OC=C1C=C | C=Cc1coc(=O)cc1Cl | false | CCC1CCC(C)CC1C | O=c1cccco1 | 156.568 | 40.079 | 1.9362 | 2 | 0 | 15 | 30.21 |
OCC1=CSC2=C1CNC2 | OCc1csc2c1CNC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CNC2 | 155.222 | 40.7855 | 0.8436 | 3 | 2 | 19 | 32.26 |
CC1(O)CC1S(=O)(=O)CO | CC1(O)CC1S(=O)(=O)CO | true | CCC(C)(C)C1CC1(C)C | C1CC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
CC1=C2C(N)COC2=CS1 | Cc1scc2c1C(N)CO2 | false | CC1CCC2CCC(C)C12 | c1scc2c1CCO2 | 155.222 | 41.4794 | 1.44872 | 3 | 1 | 19 | 35.25 |
CCC=CN1SC(=O)N=C1 | CCC=Cn1cnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 156.21 | 41.995 | 1.1855 | 4 | 0 | 18 | 34.89 |
CN=C1NSC(=N1)C(C)O | CN=c1nc(C(C)O)s[nH]1 | false | CCC1CCC(C(C)C)C1 | N=c1ncs[nH]1 | 159.214 | 38.5855 | 0.055 | 4 | 2 | 19 | 61.27 |
OC1CN(C1)S(=O)(=O)C#C | C#CS(=O)(=O)N1CC(O)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 161.182 | 35.3326 | -1.4166 | 3 | 1 | 17 | 57.61 |
ON=C1CC2CN2S1(=O)=O | O=S1(=O)C(=NO)CC2CN21 | false | CCC1CC2CC2C1(C)C | N=C1CC2CN2S1(=O)=O | 162.17 | 33.2523 | -0.8082 | 4 | 1 | 16 | 69.74 |
CCC1=C(C)SC(=O)N1C | CCc1c(C)sc(=O)n1C | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 157.238 | 43.675 | 1.31762 | 3 | 0 | 21 | 22 |
NC(=N)C1=CC=CC(Cl)=C1 | N=C(N)c1cccc(Cl)c1 | false | CC1CCCC(C(C)C)C1 | c1ccccc1 | 154.6 | 42.4681 | 1.62407 | 1 | 2 | 17 | 49.87 |
CCS(=O)(=O)C1=CC=CC1 | CCS(=O)(=O)C1=CC=CC1 | true | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
N=CN1CC1S(=O)(=O)C#C | C#CS(=O)(=O)C1CN1C=N | false | CCC1CC1C(C)(C)CC | C1CN1 | 158.182 | 37.0305 | -0.75933 | 3 | 1 | 16 | 61 |
CC1N(O)C(=S)NN=C1C | CC1=NNC(=S)N(O)C1C | false | CC1CCC(C)C(C)C1C | S=C1NCC=NN1 | 159.214 | 41.9302 | 0.3301 | 3 | 2 | 19 | 47.86 |
CC(CCS(N)(=O)=O)=NN | CC(CCS(N)(=O)=O)=NN | true | CCC(C)CCC(C)(C)C | 165.218 | 39.8876 | -1.0004 | 4 | 2 | 21 | 98.54 | |
CS(=O)(=O)CNCC(N)=O | CS(=O)(=O)CNCC(N)=O | true | CC(C)CCCC(C)(C)C | 166.202 | 36.9079 | -1.9366 | 4 | 2 | 20 | 89.26 | |
O=CC1=NC(=CS1)C1CO1 | O=Cc1nc(C2CO2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CO2)cs1 | 155.178 | 36.1945 | 1.0269 | 4 | 0 | 15 | 42.49 |
CCC1=NC(=N)SN1C=C | C=Cn1sc(=N)nc1CC | false | CCC1CC(C)CC1CC | N=c1nc[nH]s1 | 155.226 | 41.7237 | 1.08697 | 4 | 1 | 19 | 41.67 |
CC(=C)C(=C)C1=CSC=N1 | C=C(C)C(=C)c1cscn1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CNNC(=S)NC1CC1C | CNNC(=S)NC1CC1C | true | CCCC(C)CC1CC1C | C1CC1 | 159.258 | 45.4981 | -0.0067 | 2 | 3 | 23 | 36.09 |
OS(=O)(=O)C(C#C)C1CO1 | C#CC(C1CO1)S(=O)(=O)O | false | CCC(C1CC1)C(C)(C)C | C1CO1 | 162.166 | 33.9096 | -0.7252 | 3 | 1 | 16 | 66.9 |
CC1=CSC(N)=C1CC#N | Cc1csc(N)c1CC#N | false | CCCC1C(C)CCC1C | c1ccsc1 | 152.222 | 42.7854 | 1.7048 | 3 | 1 | 18 | 49.81 |
NC1=CS(=O)(=O)NN2CC12 | NC1=CS(=O)(=O)NN2CC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)C=CC2CN2N1 | 161.186 | 34.8199 | -1.6813 | 4 | 2 | 17 | 75.2 |
NCC1OC2=CSC=C2O1 | NCC1Oc2cscc2O1 | false | CCC1CC2CCCC2C1 | c1scc2c1OCO2 | 157.194 | 38.4174 | 0.8041 | 4 | 1 | 17 | 44.48 |
C=CC1=CCOCS1(=O)=O | C=CC1=CCOCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCOC1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
N=C1NCC=COS1(=O)=O | N=C1NCC=COS1(=O)=O | true | CC1CCCCCC1(C)C | N=C1NCC=COS1(=O)=O | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CON1CCCCNC1=S | CON1CCCCNC1=S | true | CCC1CCCCCC1C | S=C1NCCCCN1 | 160.242 | 43.5497 | 0.5181 | 2 | 1 | 22 | 24.5 |
CC=C(OC=O)S(C)(=O)=O | CC=C(OC=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
C=CC#CCC1=NN=NS1 | C=CC#CCc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 151.194 | 39.381 | 0.665 | 4 | 0 | 15 | 38.67 |
CCOC1=CC(CC)=CS1 | CCOc1cc(CC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.25 | 44.866 | 2.7092 | 2 | 0 | 22 | 9.23 |
CC1CCC2CN2S1(=O)=O | CC1CCC2CN2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)CCCC2CN21 | 161.226 | 38.1098 | 0.1827 | 2 | 0 | 21 | 37.15 |
CN(C=C)C=NS(N)(=O)=O | C=CN(C)C=NS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.202 | 39.5592 | -0.7065 | 2 | 1 | 19 | 75.76 | |
C1NC(C=C1)C1=CC=NS1 | C1=CC(c2ccns2)NC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2ccns2)NC1 | 152.222 | 41.9977 | 1.3436 | 3 | 1 | 18 | 24.92 |
CNC1=CS(=O)(=O)C(C)C1 | CNC1=CS(=O)(=O)C(C)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
ON1C=NCC2CN2C1=S | ON1C=NCC2CN2C1=S | true | CC1CCCC2CC2C1C | S=C1NC=NCC2CN12 | 157.198 | 40.0765 | -0.3114 | 3 | 1 | 17 | 38.84 |
N=CNNS(=O)(=O)C1CC1 | N=CNNS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 163.202 | 36.9969 | -0.82013 | 3 | 3 | 19 | 82.05 |
NCCN1CS(=O)(=O)N=C1 | NCCN1C=NS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CNC=N1 | 163.202 | 38.0392 | -1.4237 | 4 | 1 | 19 | 75.76 |
CC(N)C1=C(Cl)C(N)=CO1 | CC(N)c1occ(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 160.604 | 40.7328 | 1.5349 | 3 | 2 | 19 | 65.18 |
NC(CC#C)C1=NSC=C1 | C#CCC(N)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 152.222 | 42.4924 | 1.1662 | 3 | 1 | 18 | 38.91 |
CCS(=O)(=O)CCCC=O | CCS(=O)(=O)CCCC=O | true | CCCCCC(C)(C)CC | 164.226 | 39.6258 | 0.4002 | 3 | 0 | 22 | 51.21 | |
COC(OC)C1=CC=CS1 | COC(OC)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 158.222 | 41.078 | 2.0395 | 3 | 0 | 20 | 18.46 |
NN1C=CC(Cl)=C1C1CN1 | Nn1ccc(Cl)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1c[nH]c(C2CN2)c1 | 157.604 | 40.3361 | 0.4996 | 3 | 2 | 18 | 52.89 |
CCC1=C(CN)SC=C1N | CCc1c(N)csc1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.254 | 46.0008 | 1.3514 | 3 | 2 | 22 | 52.04 |
C=CC=NN1SN=CC1=O | C=CC=Nn1sncc1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 155.182 | 40.461 | 0.3247 | 5 | 0 | 15 | 47.25 |
CC1=CC=C(NC(N)=O)S1 | Cc1ccc(NC(N)=O)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.21 | 42.2621 | 1.54712 | 2 | 2 | 18 | 55.12 |
CC1(CC(O)C1)S(C)(=O)=O | CC1(S(C)(=O)=O)CC(O)C1 | false | CC1CC(C)(C(C)(C)C)C1 | C1CCC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
S=C1NC=CCN1C1CC1 | S=C1NC=CCN1C1CC1 | true | CC1CCCCC1C1CC1 | S=C1NC=CCN1C1CC1 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.27 |
CCC1=CSN=C1C(N)=N | CCc1csnc1C(=N)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.226 | 42.5081 | 0.98957 | 3 | 2 | 19 | 62.76 |
OCC1=C2COCC2=CS1 | OCc1scc2c1COC2 | false | CCC1CCC2CCCC12 | c1scc2c1COC2 | 156.206 | 38.7348 | 1.2706 | 3 | 1 | 18 | 29.46 |
CCOCC1=CC(=N)SN1 | CCOCc1cc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 158.226 | 39.8544 | 1.09217 | 3 | 2 | 20 | 48.87 |
CNCCC(=C)S(O)(=O)=O | C=C(CCNC)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 165.214 | 39.2323 | -0.0026 | 3 | 2 | 21 | 66.4 | |
O=S(=O)(CC#N)N1CCC1 | N#CCS(=O)(=O)N1CCC1 | false | CCCC(C)(C)C1CCC1 | C1CNC1 | 160.198 | 35.5898 | -0.45452 | 3 | 0 | 18 | 61.17 |
C=CC(=C)S(=O)(=O)C1CC1 | C=CC(=C)S(=O)(=O)C1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CC1 | 158.222 | 41.2788 | 1.2633 | 2 | 0 | 20 | 34.14 |
CC1CN1C(=S)NCC#N | CC1CN1C(=S)NCC#N | true | CCCCC(C)C1CC1C | C1CN1 | 155.226 | 42.3817 | 0.08858 | 2 | 1 | 19 | 38.83 |
CC1=CCC(=O)NS1(=O)=O | CC1=CCC(=O)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=C1CC=CS(=O)(=O)N1 | 161.182 | 35.4365 | -0.2601 | 3 | 1 | 17 | 63.24 |
CC(=CNO)C1=CC=CS1 | CC(=CNO)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.222 | 42.8922 | 2.0877 | 3 | 2 | 19 | 32.26 |
O1C=NC=C1C1=CN=NS1 | c1ncc(-c2cnns2)o1 | false | C1CCC(C2CCCC2)C1 | c1ncc(-c2cnns2)o1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
C=NN=CCC1=CSC=C1 | C=NN=CCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 152.222 | 46.064 | 1.977 | 3 | 0 | 18 | 24.72 |
CC1=C(Cl)C=C(CC=C)O1 | C=CCc1cc(Cl)c(C)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 156.612 | 42.356 | 2.96992 | 1 | 0 | 19 | 13.14 |
CC1C2OC(=O)S(=O)(=O)C12 | CC1C2OC(=O)S(=O)(=O)C12 | true | CC1C2CC(C)C(C)(C)C12 | O=C1OC2CC2S1(=O)=O | 162.166 | 32.1408 | -0.0617 | 4 | 0 | 16 | 60.44 |
CCN1C(=N)COS1(=O)=O | CCN1C(=N)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1COS(=O)(=O)N1 | 164.186 | 34.9785 | -0.43943 | 4 | 1 | 18 | 70.46 |
CC(C)=CC(=C)S(N)(=O)=O | C=C(C=C(C)C)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 161.226 | 41.6782 | 0.7548 | 2 | 1 | 21 | 60.16 | |
CC1OCC=C1NC(N)=S | CC1OCC=C1NC(N)=S | true | CC(C)CC1CCCC1C | C1=CCOC1 | 158.226 | 43.4181 | 0.1222 | 2 | 2 | 20 | 47.28 |
CN1CCC(=NN)S1(=O)=O | CN1CCC(=NN)S1(=O)=O | true | CCC1CCC(C)C1(C)C | N=C1CCNS1(=O)=O | 163.202 | 37.7892 | -1.0761 | 4 | 1 | 19 | 75.76 |
COCS(=O)(=O)C1CNC1 | COCS(=O)(=O)C1CNC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 165.214 | 37.4535 | -1.0231 | 4 | 1 | 21 | 55.4 |
CON=C1SNC(N)=C1C | CON=c1s[nH]c(N)c1C | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 159.214 | 40.3911 | 0.42892 | 4 | 2 | 19 | 63.4 |
CC1CONC(=S)NC=C1 | CC1C=CNC(=S)NOC1 | false | CC1CCCC(C)CCC1 | S=C1NC=CCCON1 | 158.226 | 43.1254 | 0.5455 | 2 | 2 | 20 | 33.29 |
CCNC(=S)N(N)C1CC1 | CCNC(=S)N(N)C1CC1 | true | CCCC(C)C(C)C1CC1 | C1CC1 | 159.258 | 45.3231 | 0.2189 | 2 | 2 | 23 | 41.29 |
CN(C(=C)C=C)S(C)(=O)=O | C=CC(=C)N(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 161.226 | 41.9438 | 0.5775 | 2 | 0 | 21 | 37.38 | |
CN(C(C)=O)C1=CN=CS1 | CC(=O)N(C)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 156.21 | 41.198 | 1.1258 | 3 | 0 | 18 | 33.2 |
CC(C)=CC1=CC(Cl)=CN1 | CC(C)=Cc1cc(Cl)c[nH]1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 155.628 | 45.1277 | 3.0913 | 0 | 1 | 20 | 15.79 |
O=CC1NC1C1=CSC=N1 | O=CC1NC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CN2)cs1 | 154.194 | 37.8427 | 0.3549 | 4 | 1 | 16 | 51.9 |
N=C1C=CSN1CC1CN1 | N=c1ccsn1CC1CN1 | false | CC1CCCC1CC1CC1 | N=c1ccsn1CC1CN1 | 155.226 | 39.9544 | 0.00087 | 4 | 2 | 19 | 50.72 |
N#CC1CN=C2C=NSN12 | N#CC1CN=C2C=NSN21 | false | CCC1CCC2CCCC12 | C1=NSN2CCN=C12 | 152.182 | 39.625 | 0.24028 | 5 | 0 | 14 | 51.75 |
CC(=C)C=CC1=CSN=C1 | C=C(C)C=Cc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
N=C1CC=CS(=O)(=O)CN1 | N=C1CC=CS(=O)(=O)CN1 | true | CC1CCCC(C)(C)CC1 | N=C1CC=CS(=O)(=O)CN1 | 160.198 | 38.4062 | -0.15703 | 3 | 2 | 18 | 70.02 |
CC(N)C1=NSC=C1CO | CC(N)c1nscc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.226 | 40.6392 | 0.6551 | 4 | 2 | 20 | 59.14 |
NC1=NC(OCC=C)=NS1 | C=CCOc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.198 | 40.0134 | 0.6851 | 5 | 1 | 17 | 61.03 |
CC(C)(C)C1=NSC=C1N | CC(C)(C)c1nscc1N | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 156.254 | 45.2264 | 2.0228 | 3 | 1 | 22 | 38.91 |
CC(=C)C1=C(C)SC=C1O | C=C(C)c1c(O)csc1C | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
C=CC1=CC=C(NC=N)S1 | C=Cc1ccc(NC=N)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.222 | 46.8164 | 2.41007 | 2 | 2 | 18 | 35.88 |
NC(=N)NS(=O)(=O)CC=C | C=CCS(=O)(=O)NC(=N)N | false | CCCC(C)(C)CC(C)C | 163.202 | 39.0336 | -1.01473 | 3 | 3 | 19 | 96.04 | |
CNCC1=CC(C)=C(O)S1 | CNCc1cc(C)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 157.238 | 43.4845 | 1.48152 | 3 | 2 | 21 | 32.26 |
N=C(N1CC1)S(=O)(=O)C=O | N=C(N1CC1)S(=O)(=O)C=O | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 162.17 | 34.97 | -1.15823 | 4 | 1 | 16 | 78.07 |
C=C1COC2=C(O1)C=CS2 | C=C1COc2sccc2O1 | false | CC1CCC2CCCC2C1 | C=C1COc2sccc2O1 | 154.19 | 39.582 | 2.033 | 3 | 0 | 16 | 18.46 |
CC1=C2SC=NN2C(N)=C1 | Cc1cc(N)n2ncsc12 | false | CC1CC(C)C2CCCC12 | c1cc2scnn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
NC1COC2=CSC=C2C1 | NC1COc2cscc2C1 | false | CC1CCC2CCCC2C1 | c1scc2c1CCCO2 | 155.222 | 41.4934 | 1.0103 | 3 | 1 | 19 | 35.25 |
ON=CC1=CCNS1(=O)=O | O=S1(=O)NCC=C1C=NO | false | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 162.17 | 35.284 | -0.7367 | 4 | 2 | 16 | 78.76 |
CC(C)(O)CS(=O)(=O)C#C | C#CS(=O)(=O)CC(C)(C)O | false | CCC(C)(C)CC(C)(C)C | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 | |
C1CC2=C(OCO1)SC=C2 | c1cc2c(s1)OCOCC2 | false | C1CCC2CCCC2CC1 | c1cc2c(s1)OCOCC2 | 156.206 | 39.47 | 1.6571 | 3 | 0 | 18 | 18.46 |
C=NN=CCC1=CC=CS1 | C=NN=CCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 152.222 | 46.064 | 1.977 | 3 | 0 | 18 | 24.72 |
NC(CONC(N)=S)C=C | C=CC(N)CONC(N)=S | false | CCC(C)CCCC(C)C | 161.23 | 44.0455 | -0.7355 | 3 | 3 | 21 | 73.3 | |
CNC(=S)NN=C(C)C#N | CNC(=S)NN=C(C)C#N | true | CCC(C)CCC(C)CC | 156.214 | 43.5154 | -0.02022 | 3 | 2 | 18 | 60.21 | |
NC(=S)NN1CC2CC2C1 | NC(=S)NN1CC2CC2C1 | true | CC(C)CC1CC2CC2C1 | C1NCC2CC12 | 157.242 | 43.0911 | -0.3137 | 2 | 2 | 21 | 41.29 |
CNCC#CC1=CSN=N1 | CNCC#Cc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 153.21 | 40.7137 | 0.109 | 4 | 1 | 17 | 37.81 |
CC(=O)CCC1=CSN=N1 | CC(=O)CCc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 156.21 | 38.911 | 1.0597 | 4 | 0 | 18 | 42.85 |
NC1CC1NCS(O)(=O)=O | NC1CC1NCS(=O)(=O)O | false | CC1CC1CCC(C)(C)C | C1CC1 | 166.202 | 35.9317 | -1.4791 | 4 | 3 | 20 | 92.42 |
NS(=O)(=O)C=C1CN=CN1 | NS(=O)(=O)C=C1CN=CN1 | true | CC(C)(C)CC1CCCC1 | C=C1CN=CN1 | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
OC1=C(Cl)C(=CN1)[N+]([O-])=O | O=[N+]([O-])c1c[nH]c(O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 162.532 | 34.1219 | 1.2819 | 3 | 2 | 13 | 79.16 |
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