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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNC(=S)NC(=C)OC | C=C(NC(=S)NCC)OC | false | CCCC(C)CC(C)CC | 160.242 | 45.5594 | 0.588 | 2 | 2 | 22 | 33.29 | |
O=S1(=O)CCN2CCCC12 | O=S1(=O)CCN2CCCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCN2CCCC21 | 161.226 | 38.3818 | -0.1633 | 3 | 0 | 21 | 37.38 |
NC1=C(Cl)C(CO)=C(N)N1 | Nc1[nH]c(N)c(CO)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.592 | 40.5503 | 0.3248 | 3 | 4 | 18 | 88.06 |
C=CNC(=O)C1=CN=CS1 | C=CNC(=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.194 | 39.7772 | 1.0164 | 3 | 1 | 16 | 41.99 |
C=CN1C=C(SC1=N)C=O | C=Cn1cc(C=O)sc1=N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 154.194 | 39.9382 | 0.94207 | 4 | 1 | 16 | 45.85 |
CC1=C(C=CS1)N(O)C=O | Cc1sccc1N(O)C=O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.194 | 39.3855 | 1.40852 | 3 | 1 | 17 | 40.54 |
CC1=NC2=C(CN2)C=C1Cl | Cc1nc2c(cc1Cl)CN2 | false | CC1CC2CCC2CC1C | c1cnc2c(c1)CN2 | 154.6 | 41.3107 | 1.96892 | 2 | 1 | 17 | 24.92 |
CNC1=C2OC(=O)C2=CS1 | CNc1scc2c1OC2=O | false | CCC1CCC2C(C)CC12 | O=C1Oc2cscc21 | 155.178 | 38.8242 | 1.3224 | 4 | 1 | 15 | 38.33 |
CC(CC#N)C1=NN=CS1 | CC(CC#N)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 153.21 | 38.554 | 1.55528 | 4 | 0 | 17 | 49.57 |
CCC(=O)C(=C)NC(N)=S | C=C(NC(N)=S)C(=O)CC | false | CCC(C)C(C)CC(C)C | 158.226 | 44.3591 | 0.3124 | 2 | 2 | 20 | 55.12 | |
CC(=C)OCCNC(N)=S | C=C(C)OCCNC(N)=S | false | CC(C)CCCCC(C)C | 160.242 | 45.5541 | 0.3698 | 2 | 2 | 22 | 47.28 | |
NCCC1=C(N)SC(=O)N1 | NCCc1[nH]c(=O)sc1N | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.214 | 42.1105 | -0.4802 | 4 | 3 | 19 | 84.9 |
CC(C)OC1=C(O)C=CS1 | CC(C)Oc1sccc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 158.222 | 41.7478 | 2.2409 | 3 | 1 | 20 | 29.46 |
C=CC1=NC2=C(NCC2)S1 | C=Cc1nc2c(s1)NCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)NCC2 | 152.222 | 44.3987 | 1.7541 | 3 | 1 | 18 | 24.92 |
C#CC1=CC2=CSC=C2N1 | C#Cc1cc2cscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2cscc2[nH]1 | 147.202 | 44.1107 | 2.2107 | 1 | 1 | 15 | 15.79 |
CCCN1C=NSC1=NC | CCCn1cnsc1=NC | false | CCCC1CCCC1CC | N=c1[nH]cns1 | 157.242 | 41.882 | 0.8851 | 4 | 0 | 21 | 30.18 |
CNC1=C(C)N=C(CN)S1 | CNc1sc(CN)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.242 | 44.2891 | 0.95192 | 4 | 2 | 21 | 50.94 |
CCC1CN(N)C(=S)N1O | CCC1CN(N)C(=S)N1O | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 161.23 | 41.1959 | -0.0696 | 3 | 2 | 21 | 52.73 |
ClC1=CN2NC3CC3C2=C1 | Clc1cc2n(c1)NC1CC21 | false | CC1CC2CC3CC3C2C1 | c1cc2n(c1)NC1CC21 | 154.6 | 39.9487 | 1.5545 | 2 | 1 | 17 | 16.96 |
CC(O)C1=CC=C(S1)C=O | CC(O)c1ccc(C=O)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.206 | 40.3403 | 1.6139 | 3 | 1 | 18 | 37.3 |
CC1(O)CNC2=CSC=C12 | CC1(O)CNc2cscc21 | false | CC1(C)CCC2CCCC21 | c1scc2c1CCN2 | 155.222 | 42.3795 | 1.3811 | 3 | 2 | 19 | 32.26 |
CNC(=CC=O)S(C)(=O)=O | CNC(=CC=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.198 | 38.0505 | -0.7093 | 4 | 1 | 19 | 63.24 | |
O=S1(=O)CCC11CN=CN1 | O=S1(=O)CCC12CN=CN2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CCC12CN=CN2 | 160.198 | 37.6295 | -0.8673 | 4 | 1 | 18 | 58.53 |
CNC1=NC(=N)OC=C1Cl | CNc1nc(=N)occ1Cl | false | CCC1CC(C)CCC1C | N=c1nccco1 | 159.576 | 36.9144 | 0.84917 | 4 | 2 | 16 | 61.91 |
NC(=S)N1CC1C1(N)CC1 | NC(=S)N1CC1C1(N)CC1 | true | CC(C)C1CC1C1(C)CC1 | C1CC1C1CN1 | 157.242 | 43.4318 | -0.5945 | 2 | 2 | 21 | 55.05 |
CN1N(O)C(C)=C(Cl)C1=N | Cc1c(Cl)c(=N)n(C)n1O | false | CC1C(C)C(C)C(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 36.1892 | 0.50519 | 4 | 2 | 18 | 53.94 |
CC1=NC(=CS1)C(=O)CO | Cc1nc(C(=O)CO)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 38.2673 | 0.62652 | 4 | 1 | 17 | 50.19 |
CNCC(N)CS(O)(=O)=O | CNCC(N)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 168.218 | 38.3177 | -1.5791 | 4 | 3 | 22 | 92.42 | |
C1CC1N1CC2=NSC=C12 | c1snc2c1N(C1CC1)C2 | false | C1CC2CC(C3CC3)C2C1 | c1snc2c1N(C1CC1)C2 | 152.222 | 41.319 | 1.6255 | 3 | 0 | 18 | 16.13 |
C#CC1=NC=C2C=CSN12 | C#Cc1ncc2ccsn12 | false | CCC1CCC2CCCC12 | c1cc2cncn2s1 | 148.19 | 41.004 | 1.3771 | 3 | 0 | 14 | 17.3 |
CC1=CN(C(N)=O)C(=N)S1 | Cc1cn(C(N)=O)c(=N)s1 | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 157.198 | 37.8821 | 0.26429 | 4 | 2 | 17 | 71.87 |
COC1=CN=C2SC=NN12 | COc1cnc2scnn12 | false | CCC1CCC2CCCC12 | c1cn2ncsc2n1 | 155.182 | 37.416 | 0.7994 | 5 | 0 | 15 | 39.42 |
CC(C)C1=NC(C=C)=CS1 | C=Cc1csc(C(C)C)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.25 | 46.294 | 2.9095 | 2 | 0 | 21 | 12.89 |
OCC#CC1=CSNC1=O | O=c1[nH]scc1C#CCO | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 155.178 | 38.9035 | -0.2198 | 3 | 2 | 15 | 53.09 |
CNCC1=NC(NC)=CS1 | CNCc1nc(NC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.242 | 44.4244 | 0.9042 | 4 | 2 | 21 | 36.95 |
ON1C=NCC=CNC1=S | ON1C=NCC=CNC1=S | true | CC1CCCCCCC1C | S=C1NC=CCN=CN1 | 157.198 | 41.8582 | 0.1077 | 3 | 2 | 17 | 47.86 |
O=CCS(=O)(=O)N1CCC1 | O=CCS(=O)(=O)N1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 163.198 | 36.0408 | -0.7792 | 3 | 0 | 19 | 54.45 |
C=CS(=O)(=O)C1=CSC=C1 | C=CS(=O)(=O)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 174.246 | 41.7018 | 1.6653 | 3 | 0 | 16 | 34.14 |
CC1C2CC3=C(C=NS3)N12 | CC1C2Cc3sncc3N12 | false | CC1C2CC3CCCC3C12 | c1nsc2c1N1CC1C2 | 152.222 | 41.547 | 1.2763 | 3 | 0 | 18 | 15.9 |
CC(N)C=CC1=NSC=N1 | CC(N)C=Cc1ncsn1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 155.226 | 42.5924 | 0.8985 | 4 | 1 | 19 | 51.8 |
CC(N)C1NC2=NSC=C12 | CC(N)C1Nc2nscc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CN2 | 155.226 | 42.1271 | 0.9569 | 4 | 2 | 19 | 50.94 |
CC1=NSN=C1CNC=O | Cc1nsnc1CNC=O | false | CCCCC1CCCC1C | c1cnsn1 | 157.198 | 37.5497 | 0.09252 | 4 | 1 | 17 | 54.88 |
CC1=CC(OC(N)=N)=NS1 | Cc1cc(OC(=N)N)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 157.198 | 39.3931 | 0.72379 | 4 | 2 | 17 | 71.99 |
O=S1(=O)CC2(CO2)CC=C1 | O=S1(=O)C=CCC2(CO2)C1 | false | CC1(C)CCCC2(CC2)C1 | O=S1(=O)C=CCC2(CO2)C1 | 160.194 | 36.2268 | 0.0876 | 3 | 0 | 18 | 46.67 |
O=CCC1CCS(=O)(=O)O1 | O=CCC1CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
NC=CC(=O)C1=CSC=C1 | NC=CC(=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 153.206 | 41.9769 | 1.4032 | 3 | 1 | 17 | 43.09 |
CNN1C=CC(=O)S1(=O)=O | CNN1C=CC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1C=CNS1(=O)=O | 162.17 | 33.9655 | -1.1935 | 4 | 1 | 16 | 66.48 |
CC1=C(N)NC(CN)=C1Cl | Cc1c(N)[nH]c(CN)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 42.8435 | 1.01742 | 2 | 3 | 20 | 67.83 |
CC1=CNC(CC=C)=C1Cl | C=CCc1[nH]cc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 155.628 | 44.4407 | 2.70502 | 0 | 1 | 20 | 15.79 |
CC1=C(O)SC=C1CCO | Cc1c(CCO)csc1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 158.222 | 41.5106 | 1.29692 | 3 | 2 | 20 | 40.46 |
CC(=O)C1=NC=NS1(=O)=O | CC(=O)C1=NC=NS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=NC=N1 | 160.154 | 35.5278 | -0.6544 | 4 | 0 | 14 | 75.93 |
CCNCC1CN1C(N)=S | CCNCC1CN1C(N)=S | true | CCCCC1CC1C(C)C | C1CN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.06 |
CC1CS(=O)(=O)C1(O)C=O | CC1CS(=O)(=O)C1(O)C=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCC1 | 164.182 | 33.9646 | -1.0616 | 4 | 1 | 18 | 71.44 |
CC#CC1=CN=CS1(=O)=O | CC#CC1=CN=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 155.178 | 38.9448 | 0.3078 | 3 | 0 | 15 | 46.5 |
CCC1=C2NCC2=C(C)S1 | CCc1sc(C)c2c1NC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 153.25 | 45.7607 | 2.54442 | 2 | 1 | 21 | 12.03 |
CN(C)C1CNS(=O)(=O)C1 | CN(C)C1CNS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 164.23 | 39.2645 | -1.1504 | 3 | 1 | 22 | 49.41 |
CCN(C)CC1=CSC=N1 | CCN(C)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.254 | 44.122 | 1.5948 | 3 | 0 | 22 | 16.13 |
CCN1CC(=O)NNC1=S | CCN1CC(=O)NNC1=S | true | CCC1CC(C)CCC1C | O=C1CNC(=S)NN1 | 159.214 | 41.1234 | -0.7724 | 2 | 2 | 19 | 44.37 |
CON1N=CC(Cl)=C1C=C | C=Cc1c(Cl)cnn1OC | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 158.588 | 39.832 | 1.2379 | 3 | 0 | 17 | 27.05 |
NC1=NC(=C(O)S1)[N+]([O-])=O | Nc1nc([N+](=O)[O-])c(O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 161.142 | 34.8456 | 0.3391 | 6 | 2 | 13 | 102.28 |
CCC(=O)C(=O)S(C)(=O)=O | CCC(=O)C(=O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 164.182 | 35.1488 | -0.4633 | 4 | 0 | 18 | 68.28 | |
CCC1=C(N)C(C=C)=CS1 | C=Cc1csc(CC)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.25 | 48.2004 | 2.5357 | 2 | 1 | 21 | 26.02 |
OC1CCNNC(=S)NC1 | OC1CCNNC(=S)NC1 | true | CC1CCCCC(C)CC1 | S=C1NCCCCNN1 | 161.23 | 42.3629 | -1.2803 | 3 | 4 | 21 | 56.32 |
NS(=O)(=O)C1=CNCCO1 | NS(=O)(=O)C1=CNCCO1 | true | CC(C)(C)C1CCCCC1 | C1=COCCN1 | 164.186 | 35.1449 | -1.3064 | 4 | 2 | 18 | 81.42 |
CCOC1=NSC(C)=C1C | CCOc1nsc(C)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.238 | 42.757 | 2.15864 | 3 | 0 | 21 | 22.12 |
CS(=O)(=O)C1=C(N)CC=C1 | CS(=O)(=O)C1=C(N)CC=C1 | true | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 159.21 | 39.8142 | 0.1612 | 3 | 1 | 19 | 60.16 |
OC(CC1=NSC=C1)C=O | O=CC(O)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.194 | 37.8888 | 0.2454 | 4 | 1 | 17 | 50.19 |
NCC(=C)S(=O)(=O)NC=O | C=C(CN)S(=O)(=O)NC=O | false | CCCC(C)(C)C(C)CC | 164.186 | 36.3139 | -1.4654 | 4 | 2 | 18 | 89.26 | |
CC1=C(C=C)N(N)C(=O)S1 | C=Cc1c(C)sc(=O)n1N | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 156.21 | 43.5574 | 0.57502 | 4 | 1 | 18 | 48.02 |
NC1=CSC(CC#N)=C1N | N#CCc1scc(N)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 153.21 | 42.4608 | 0.97858 | 4 | 2 | 17 | 75.83 |
O=S1(=O)CC2NC2C11CC1 | O=S1(=O)CC2NC2C12CC2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)CC2NC2C12CC2 | 159.21 | 36.4635 | -0.7122 | 3 | 1 | 19 | 56.08 |
CC1=NC2=C(S1)C(=O)C=N2 | Cc1nc2c(s1)C(=O)C=N2 | false | CC1CC2CCC(C)C2C1 | O=C1C=Nc2ncsc21 | 152.178 | 39.3335 | 1.35012 | 4 | 0 | 14 | 42.32 |
OCC1=NOC2=CSC=C12 | OCc1noc2cscc12 | false | CCC1CCC2CCCC12 | c1noc2cscc12 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
CC(O)C1=C(SN=N1)C=C | C=Cc1snnc1C(C)O | false | CCC1CCCC1C(C)C | c1csnn1 | 156.21 | 40.6338 | 1.2344 | 4 | 1 | 18 | 46.01 |
NCC1OC1C1=CN=CS1 | NCC1OC1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(C2CO2)s1 | 156.21 | 38.7824 | 0.5417 | 4 | 1 | 18 | 51.44 |
NC1=CSC(CNC=O)=C1 | Nc1csc(CNC=O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 41.6351 | 0.5763 | 3 | 2 | 18 | 55.12 |
CCC=CN(OC)C(N)=S | CCC=CN(OC)C(N)=S | true | CCCCC(CC)C(C)C | 160.242 | 45.0644 | 1.0171 | 2 | 1 | 22 | 38.49 | |
O=S1(=O)CC=C(CC#C)O1 | C#CCC1=CCS(=O)(=O)O1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 158.178 | 36.4048 | 0.2536 | 3 | 0 | 16 | 43.37 |
CC1=NC(OCCO)=CS1 | Cc1nc(OCCO)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 159.21 | 39.4318 | 0.82262 | 4 | 1 | 19 | 42.35 |
CNS(=O)(=O)C(=C)C1CO1 | C=C(C1CO1)S(=O)(=O)NC | false | CCC(C)(C)C(C)C1CC1 | C1CO1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 58.7 |
CC1(N)C2CC1S(=O)(=O)N2 | CC1(N)C2CC1S(=O)(=O)N2 | true | CC1(C)CC2CC1C2(C)C | O=S1(=O)NC2CC1C2 | 162.214 | 36.8409 | -1.2223 | 3 | 2 | 20 | 72.19 |
CC1NC(C1O)S(C)(=O)=O | CC1NC(S(C)(=O)=O)C1O | false | CC1CC(C(C)(C)C)C1C | C1CNC1 | 165.214 | 37.2363 | -1.2903 | 4 | 2 | 21 | 66.4 |
CNC1=NSC(=O)N1C=C | C=Cn1c(NC)nsc1=O | false | CCC1CCC(C)C1CC | O=c1[nH]cns1 | 157.198 | 42.3077 | 0.447 | 5 | 1 | 17 | 46.92 |
CN1C=C(CN)C(Cl)=C1N | Cn1cc(CN)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 42.7268 | 0.7194 | 3 | 2 | 20 | 56.97 |
CC1C2NC2C2=C1SN=N2 | CC1c2snnc2C2NC12 | false | CC1C2CCCC2C2CC12 | C1c2snnc2C2NC12 | 153.21 | 37.9887 | 0.6681 | 4 | 1 | 17 | 47.72 |
O=S1(=O)C2CC2C2COC12 | O=S1(=O)C2CC2C2COC21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2CC2C2COC21 | 160.194 | 34.0448 | -0.2242 | 3 | 0 | 18 | 43.37 |
CC(CS(C)(=O)=O)C(N)=N | CC(CS(C)(=O)=O)C(=N)N | false | CC(C)C(C)CC(C)(C)C | 164.23 | 40.7889 | -0.39693 | 3 | 2 | 22 | 84.01 | |
CC1C2=CN=NN2S1(=O)=O | CC1c2cnnn2S1(=O)=O | false | CC1C2CCCC2C1(C)C | O=S1(=O)Cc2cnnn21 | 159.17 | 32.7548 | -0.4694 | 5 | 0 | 15 | 64.85 |
O=CC12CC(C1)NC(=S)N2 | O=CC12CC(C1)NC(=S)N2 | true | CCC12CC(C)CC(C1)C2 | S=C1NC2CC(C2)N1 | 156.21 | 40.6864 | -0.4358 | 2 | 2 | 18 | 41.13 |
CC1=C(N=CS1)C(=C)C#C | C#CC(=C)c1ncsc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
CC1=C(C)C(CC=C)=NS1 | C=CCc1nsc(C)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 153.25 | 45.489 | 2.48844 | 2 | 0 | 21 | 12.89 |
CNS(=O)(=O)CC=COC | CNS(=O)(=O)CC=COC | true | CCCCCC(C)(C)CC | 165.214 | 38.9955 | -0.3043 | 3 | 1 | 21 | 55.4 | |
CON1C=CC=C(Cl)C1=N | COn1cccc(Cl)c1=N | false | CCC1CCCC(C)C1C | N=c1cccc[nH]1 | 158.588 | 37.8007 | 0.67937 | 3 | 1 | 17 | 38.01 |
C=C1CCS(=O)(=O)C2OC12 | C=C1CCS(=O)(=O)C2OC12 | true | CC1CCC(C)(C)C2CC12 | C=C1CCS(=O)(=O)C2OC12 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
ClC1=C(NCC#C)NC=C1 | C#CCNc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 154.6 | 43.1254 | 1.7132 | 1 | 2 | 17 | 27.82 |
CCOC1CC1S(N)(=O)=O | CCOC1CC1S(N)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CC1 | 165.214 | 36.9262 | -0.5477 | 3 | 1 | 21 | 69.39 |
S=C1NCC#CCCNN1 | S=C1NCC#CCCNN1 | true | CC1CCCCCCCC1 | S=C1NCC#CCCNN1 | 155.226 | 44.1321 | -0.6378 | 2 | 3 | 19 | 36.09 |
CN(C)C1=CC(C=C)=CS1 | C=Cc1csc(N(C)C)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 153.25 | 48.737 | 2.4571 | 2 | 0 | 21 | 3.24 |
NC1CC1C=CS(O)(=O)=O | NC1CC1C=CS(=O)(=O)O | false | CC1CC1CCC(C)(C)C | C1CC1 | 163.198 | 36.771 | -0.2649 | 3 | 2 | 19 | 80.39 |
CNCCNS(=O)(=O)OC | CNCCNS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 168.218 | 37.8582 | -1.3134 | 4 | 2 | 22 | 67.43 |
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