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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
N=C1CCS(=O)(=O)CON1 | N=C1CCS(=O)(=O)CON1 | true | CC1CCCC(C)(C)CC1 | N=C1CCS(=O)(=O)CON1 | 164.186 | 35.2182 | -0.73913 | 4 | 2 | 18 | 79.25 |
COCC(=O)C1=NSC=C1 | COCC(=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.194 | 38.3205 | 0.9722 | 4 | 0 | 17 | 39.19 |
NC(=S)N1C(=C)COC1=N | C=C1COC(=N)N1C(N)=S | false | CC(C)C1C(C)CCC1C | C=C1COC(=N)N1 | 157.198 | 41.4431 | 0.01067 | 3 | 2 | 17 | 62.34 |
CC=CN(C)S(=O)(=O)C=O | CC=CN(C)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 163.198 | 38.2473 | -0.0282 | 3 | 0 | 19 | 54.45 |
|
C=CN1NCCCS1(=O)=O | C=CN1NCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCNN1 | 162.214 | 38.4425 | -0.33 | 3 | 1 | 20 | 49.41 |
C=NOCCC1=NN=CS1 | C=NOCCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 157.198 | 39.114 | 0.7128 | 5 | 0 | 17 | 47.37 |
CON=CC1=CC(C)=CS1 | CON=Cc1cc(C)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.659 | 2.03682 | 3 | 0 | 19 | 21.59 |
CN1CC(=C)S(=O)(=O)N=C1 | C=C1CN(C)C=NS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1CNC=NS1(=O)=O | 160.198 | 39.1818 | -0.1964 | 3 | 0 | 18 | 49.74 |
CNC1=C(OC)SC=C1O | CNc1c(O)csc1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 159.21 | 42.0825 | 1.504 | 4 | 2 | 19 | 41.49 |
NC1=CC(CC=C)=C(N)S1 | C=CCc1cc(N)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.238 | 47.0448 | 1.641 | 3 | 2 | 20 | 52.04 |
CNC1=CSC2=C1SN=C2 | CNc1csc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2s1 | 170.262 | 47.0437 | 2.3995 | 4 | 1 | 16 | 24.92 |
N=C1CCS(=O)(=O)C2CN12 | N=C1CCS(=O)(=O)C2CN12 | true | CC1CCC(C)(C)C2CC12 | N=C1CCS(=O)(=O)C2CN12 | 160.198 | 36.6245 | -0.57613 | 3 | 1 | 18 | 61 |
CCCN(O)C(=S)NC=N | CCCN(O)C(=S)NC=N | true | CCCC(C)C(C)CCC | 161.23 | 43.3009 | 0.56917 | 3 | 3 | 21 | 59.35 |
|
CN1CCC=CS(=O)(=O)N1 | CN1CCC=CS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCNN1 | 162.214 | 38.4425 | -0.33 | 3 | 1 | 20 | 49.41 |
O=CC1CC2=C(N1)SC=C2 | O=CC1Cc2ccsc2N1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)NCC2 | 153.206 | 41.4977 | 1.2836 | 3 | 1 | 17 | 29.1 |
NCC#CCOS(N)(=O)=O | NCC#CCOS(N)(=O)=O | true | CCCCCCC(C)(C)C | 164.186 | 35.8896 | -1.8314 | 4 | 2 | 18 | 95.41 |
|
ClC1=CN(CC=C)SC1=O | C=CCn1cc(Cl)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 175.64 | 43.786 | 1.7492 | 3 | 0 | 16 | 22 |
CNC1=C(Cl)C(=NN1)C#N | CNc1[nH]nc(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 156.576 | 37.8594 | 0.97648 | 3 | 2 | 15 | 64.5 |
COC1(C)C(C)OS1(=O)=O | COC1(C)C(C)OS1(=O)=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCO1 | 166.198 | 34.8808 | 0.0975 | 4 | 0 | 20 | 52.6 |
C#CCCCC1=NN=NS1 | C#CCCCc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 153.21 | 39.475 | 0.889 | 4 | 0 | 17 | 38.67 |
CNC(=S)NN1CC(C)C1 | CNC(=S)NN1CC(C)C1 | true | CCC(C)CC1CC(C)C1 | C1CNC1 | 159.258 | 45.5304 | -0.053 | 2 | 2 | 23 | 27.3 |
CN(C)N1CS(=O)(=O)N=C1 | CN(C)N1C=NS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CNC=N1 | 163.202 | 37.8048 | -0.9058 | 4 | 0 | 19 | 52.98 |
CC1CC1N=C1NSC=N1 | CC1CC1N=c1ncs[nH]1 | false | CC1CC1CC1CCCC1 | c1nc(=NC2CC2)[nH]s1 | 155.226 | 39.5967 | 0.7803 | 3 | 1 | 19 | 41.04 |
CC1NC(=S)NN(C)C1C | CC1NC(=S)NN(C)C1C | true | CC1CC(C)C(C)C(C)C1 | S=C1NCCNN1 | 159.258 | 45.5564 | 0.0879 | 2 | 2 | 23 | 27.3 |
CC1=C(CC=C)C(Cl)=CS1 | C=CCc1c(Cl)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 172.68 | 47.967 | 3.43842 | 1 | 0 | 19 | 0 |
NC(=S)N1CCC(=C)C1=O | C=C1CCN(C(N)=S)C1=O | false | CC(C)C1CCC(C)C1C | C=C1CCNC1=O | 156.21 | 42.2554 | 0.0185 | 2 | 1 | 18 | 46.33 |
NC1=NC2=C(S1)C1CC2N1 | Nc1nc2c(s1)C1CC2N1 | false | CC1CC2C3CC(C3)C2C1 | c1nc2c(s1)C1CC2N1 | 153.21 | 39.7611 | 0.8144 | 4 | 2 | 17 | 50.94 |
NCC1=C(SC(=O)S1)C#C | C#Cc1sc(=O)sc1CN | false | CCC1CC(C)CC1CC | O=c1sccs1 | 171.246 | 44.2924 | 0.6098 | 4 | 1 | 15 | 43.09 |
NN1C(=CC(Cl)=C1N)C#C | C#Cc1cc(Cl)c(N)n1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 155.588 | 41.9398 | 0.4188 | 3 | 2 | 16 | 56.97 |
CC(=N)NC1=NC(O)=CS1 | CC(=N)Nc1nc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.198 | 40.8022 | 1.25777 | 4 | 3 | 17 | 69 |
COC1=CSC2=C1CCN2 | COc1csc2c1CCN2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)NCC2 | 155.222 | 43.0647 | 1.7247 | 3 | 1 | 19 | 21.26 |
CC1=C(CO)S(=O)(=O)NC1 | CC1=C(CO)S(=O)(=O)NC1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 163.198 | 36.7083 | -0.8143 | 3 | 2 | 19 | 66.4 |
NC(CC1=CSC=N1)C#C | C#CC(N)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 152.222 | 42.6264 | 0.6461 | 3 | 1 | 18 | 38.91 |
CC1=CC2=C(C=CS2)N=N1 | Cc1cc2sccc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2sccc2nn1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CCC(N)CC1=NSC=C1 | CCC(N)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.254 | 44.0844 | 1.4229 | 3 | 1 | 22 | 38.91 |
ON=C1NC=C(S1)C1CC1 | ON=c1[nH]cc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | N=c1[nH]cc(C2CC2)s1 | 156.21 | 37.9942 | 1.2435 | 3 | 2 | 18 | 48.38 |
CCCC1CNS(=O)(=O)O1 | CCCC1CNS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
CCCOS(=O)(=O)OCC | CCCOS(=O)(=O)OCC | true | CCCCC(C)(C)CCC | 168.214 | 36.7888 | 0.6943 | 4 | 0 | 22 | 52.6 |
|
CNC1CCS(=O)(=O)NC1 | CNC1CCS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCCN1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 58.2 |
CC(C)C1=C(C=C)N=CS1 | C=Cc1ncsc1C(C)C | false | CCC1CCCC1C(C)C | c1cscn1 | 153.25 | 46.294 | 2.9095 | 2 | 0 | 21 | 12.89 |
CC1=CC=C(COC=C)S1 | C=COCc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.234 | 44.042 | 2.71662 | 2 | 0 | 20 | 9.23 |
CS(=O)(=O)NN=CCCN | CS(=O)(=O)NN=CCCN | true | CCCCCCC(C)(C)C | 165.218 | 40.1429 | -1.1298 | 4 | 2 | 21 | 84.55 |
|
C=C1C=NNC(=S)NC1=O | C=C1C=NNC(=S)NC1=O | true | CC1CCCC(C)C(C)C1 | C=C1C=NNC(=S)NC1=O | 155.182 | 41.5084 | -0.4673 | 3 | 2 | 15 | 53.49 |
CC(N)C(C)(O)S(N)(=O)=O | CC(N)C(C)(O)S(N)(=O)=O | true | CC(C)C(C)(C)C(C)(C)C | 168.218 | 37.3804 | -1.6694 | 4 | 3 | 22 | 106.41 |
|
S=C1NCC=CCCON1 | S=C1NCC=CCCON1 | true | CC1CCCCCCCC1 | S=C1NCC=CCCON1 | 158.226 | 43.4454 | 0.342 | 2 | 2 | 20 | 33.29 |
CC(C(N)C=C)S(O)(=O)=O | C=CC(N)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 165.214 | 39.183 | -0.224 | 3 | 2 | 21 | 80.39 |
|
NCCN1CC(O)S1(=O)=O | NCCN1CC(O)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.554 | -2.0911 | 4 | 2 | 20 | 83.63 |
CN=C(NO)C1=CSC=N1 | CN=C(NO)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.198 | 39.4972 | 0.4983 | 4 | 2 | 17 | 57.51 |
C=C1CNCC2=C1C=CS2 | C=C1CNCc2sccc21 | false | CC1CCCC2CCCC12 | C=C1CNCc2sccc21 | 151.234 | 45.0597 | 1.8645 | 2 | 1 | 19 | 12.03 |
CC1NC2=CC=C(Cl)C=C12 | CC1Nc2ccc(Cl)cc21 | false | CC1CCC2CC(C)C2C1 | c1ccc2c(c1)CN2 | 153.612 | 43.4897 | 2.8265 | 1 | 1 | 18 | 12.03 |
NC1=NC=C(C1)S(N)(=O)=O | NC1=NC=C(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CN=CC1 | 161.186 | 37.4296 | -1.1228 | 4 | 2 | 17 | 98.54 |
CC1C=CC2CC2S1(=O)=O | CC1C=CC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)CC=CC2CC21 | 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
ClC1=CN2OCCNC2=C1 | Clc1cc2n(c1)OCCN2 | false | CC1CC2CCCCC2C1 | c1cc2n(c1)OCCN2 | 158.588 | 39.3787 | 0.9956 | 3 | 1 | 17 | 26.19 |
O=S1(=O)CC(CN2CC2)N1 | O=S1(=O)CC(CN2CC2)N1 | true | CC1(C)CC(CC2CC2)C1 | O=S1(=O)CC(CN2CC2)N1 | 162.214 | 37.1505 | -1.3964 | 3 | 1 | 20 | 49.18 |
NC(=N)COC1=NC=CS1 | N=C(N)COc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.198 | 39.5231 | 0.45787 | 4 | 2 | 17 | 71.99 |
O=CN1NCCCNC1=S | O=CN1NCCCNC1=S | true | CCC1CCCCCC1C | S=C1NCCCNN1 | 159.214 | 41.1234 | -0.7724 | 3 | 2 | 19 | 44.37 |
CNC=CS(=O)(=O)CC=C | C=CCS(=O)(=O)C=CNC | false | CCCCC(C)(C)CCC | 161.226 | 42.1835 | 0.2778 | 3 | 1 | 21 | 46.17 |
|
CC(C)NC1=CNSC1=N | CC(C)Nc1c[nH]sc1=N | false | CC(C)CC1CCCC1C | N=c1cc[nH]s1 | 157.242 | 43.2831 | 1.37597 | 3 | 3 | 21 | 51.67 |
NC(=N)C1=C(SC=N1)C#C | C#Cc1scnc1C(=N)N | false | CCC1CCCC1C(C)C | c1cscn1 | 151.194 | 41.0651 | 0.40847 | 3 | 2 | 15 | 62.76 |
NC1=NNC(CCO)=C1Cl | Nc1n[nH]c(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 161.592 | 38.7999 | 0.1801 | 3 | 3 | 18 | 74.93 |
NC(=S)N(C=O)C=CC=C | C=CC=CN(C=O)C(N)=S | false | CCCCC(CC)C(C)C | 156.21 | 44.0254 | 0.3881 | 2 | 1 | 18 | 46.33 |
|
C=NN1C2CCC2NC1=S | C=NN1C(=S)NC2CCC21 | false | CCC1C(C)CC2CCC21 | S=C1NC2CCC2N1 | 155.226 | 43.9317 | 0.3231 | 2 | 1 | 19 | 27.63 |
NS(=O)(=O)C1=CC=CN1O | NS(=O)(=O)c1cccn1O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 162.17 | 32.9897 | -0.6272 | 4 | 2 | 16 | 85.32 |
C=CC=NN=C1SC=CS1 | C=CC=NN=c1sccs1 | false | CCCCCC1CCCC1 | N=c1sccs1 | 170.262 | 46.448 | 1.8821 | 4 | 0 | 16 | 24.72 |
ClC1=CSC(CC2CC2)=C1 | Clc1csc(CC2CC2)c1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CC2)c1 | 172.68 | 45.757 | 3.354 | 1 | 0 | 19 | 0 |
COC1CC2=CSC(O)=C12 | COC1Cc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CC2 | 156.206 | 39.4378 | 1.6973 | 3 | 1 | 18 | 29.46 |
CC1=CC(=O)N(NC=N)S1 | Cc1cc(=O)n(NC=N)s1 | false | CCCC1CC(C)CC1C | O=c1ccs[nH]1 | 157.198 | 41.4604 | 0.36879 | 4 | 2 | 17 | 57.88 |
COS(=O)(=O)C1CC1CO | COS(=O)(=O)C1CC1CO | true | CCC1CC1C(C)(C)CC | C1CC1 | 166.198 | 34.9096 | -0.6566 | 4 | 1 | 20 | 63.6 |
OC1=CC=CC2=C1N=NS2 | Oc1cccc2snnc12 | false | CC1CCCC2CCCC12 | c1ccc2snnc2c1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
ClC1=CN(C=N)C(=N)C=C1 | N=Cn1cc(Cl)ccc1=N | false | CCC1CC(C)CCC1C | N=c1cccc[nH]1 | 155.588 | 39.4784 | 1.07614 | 3 | 2 | 16 | 52.63 |
COCCC1=CSC=C1C | COCCc1cscc1C | false | CCCCC1CCCC1C | c1ccsc1 | 156.25 | 44.636 | 2.24542 | 2 | 0 | 22 | 9.23 |
S=C(NCC#C)NCC#C | C#CCNC(=S)NCC#C | false | CCCCC(C)CCCC | 152.222 | 46.2694 | -0.2831 | 1 | 2 | 18 | 24.06 |
|
NCC1=NOC(CN)=C1Cl | NCc1noc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 161.592 | 37.2958 | 0.2454 | 4 | 2 | 18 | 78.07 |
NC(=N)C1OC2=CSC=C12 | N=C(N)C1Oc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CO2 | 154.194 | 39.6021 | 1.11757 | 3 | 2 | 16 | 59.1 |
NC1=CS(=O)(=O)N2CCC12 | NC1=CS(=O)(=O)N2CCC12 | true | CC1CC(C)(C)C2CCC12 | O=S1(=O)C=CC2CCN21 | 160.198 | 36.3012 | -0.7958 | 3 | 1 | 18 | 63.4 |
O=S1(=O)CCCCC2CN12 | O=S1(=O)CCCCC2CN21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCCCC2CN21 | 161.226 | 38.1318 | 0.1843 | 2 | 0 | 21 | 37.15 |
CN(C)C1=CC(Cl)=C(N)S1 | CN(C)c1cc(Cl)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 176.672 | 48.0684 | 2.0497 | 3 | 1 | 19 | 29.26 |
O=S1(=O)CNCC(N1)C#N | N#CC1CNCS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CNCCN1 | 161.186 | 34.3262 | -1.64132 | 4 | 2 | 17 | 81.99 |
CC1ON(C)S(=O)(=O)C1N | CC1ON(C)S(=O)(=O)C1N | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCON1 | 166.202 | 35.2052 | -1.1335 | 4 | 1 | 20 | 72.63 |
CC(C)C1=CC=C(S1)C#C | C#Cc1ccc(C(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 150.246 | 46.343 | 2.8528 | 1 | 0 | 20 | 0 |
N=C1SNC2=C1C(C2)C#C | C#CC1Cc2[nH]sc(=N)c21 | false | CCC1CC2CCC(C)C12 | N=c1s[nH]c2c1CC2 | 150.206 | 39.8024 | 0.82857 | 2 | 2 | 16 | 39.64 |
CC(C)NC1=NC(N)=CS1 | CC(C)Nc1nc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.242 | 45.2851 | 1.5456 | 4 | 2 | 21 | 50.94 |
O=CCCOC1=CSN=C1 | O=CCCOc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.194 | 38.29 | 1.1109 | 4 | 0 | 17 | 39.19 |
OCCC1=CSC(C=O)=N1 | O=Cc1nc(CCO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 38.2913 | 0.4904 | 4 | 1 | 17 | 50.19 |
O=S1(=O)CC=CNC=NC1 | O=S1(=O)CC=CNC=NC1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=CNC=NC1 | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
O=S(=O)(NC=CC#C)C#C | C#CC=CNS(=O)(=O)C#C | false | CCCCCC(C)(C)CC | 155.178 | 38.8615 | -0.3566 | 2 | 1 | 15 | 46.17 |
|
CC12CNC(CN1)S2(=O)=O | CC12CNC(CN1)S2(=O)=O | true | CC12CCC(CC1)C2(C)C | O=S1(=O)C2CNC1CN2 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 58.2 |
CC(C)(NNC(N)=S)C=C | C=CC(C)(C)NNC(N)=S | false | CCC(C)(C)CCC(C)C | 159.258 | 47.3328 | 0.2888 | 2 | 3 | 23 | 50.08 |
|
CCCNCS(=O)(=O)NN | CCCNCS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 167.234 | 39.4036 | -1.2634 | 4 | 3 | 23 | 84.22 |
|
C1CC=C(C1)C1=CN=CS1 | C1=C(c2cncs2)CCC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cncs2)CCC1 | 151.234 | 43.942 | 2.7104 | 2 | 0 | 19 | 12.89 |
CS(=O)(=O)OC1C=CC=C1 | CS(=O)(=O)OC1C=CC=C1 | true | CC(C)(C)CC1CCCC1 | C1=CCC=C1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
NCC=C1CCS(=O)(=O)N1 | NCC=C1CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)N1 | 162.214 | 38.6769 | -0.8479 | 3 | 2 | 20 | 72.19 |
CC=NNS(=O)(=O)CC=C | C=CCS(=O)(=O)NN=CC | false | CCCCC(C)(C)CCC | 162.214 | 41.2855 | 0.0975 | 3 | 1 | 20 | 58.53 |
|
COC(=C)C(=C)NC(N)=S | C=C(NC(N)=S)C(=C)OC | false | CCC(C)C(C)CC(C)C | 158.226 | 45.2101 | 0.4934 | 2 | 2 | 20 | 47.28 |
|
O=C1OCCC2=C1C=CS2 | O=C1OCCc2sccc21 | false | CC1CCCC2CCCC12 | O=C1OCCc2sccc21 | 154.19 | 38.3055 | 1.461 | 3 | 0 | 16 | 26.3 |
CNC(N)=CS(=O)(=O)C=C | C=CS(=O)(=O)C=C(N)NC | false | CCC(C)CC(C)(C)CC | 162.214 | 40.4469 | -0.4783 | 4 | 2 | 20 | 72.19 |
|
O=CC1OC1C1=NSC=C1 | O=CC1OC1c1ccsn1 | false | CCC1CC1C1CCCC1 | c1cc(C2CO2)ns1 | 155.178 | 35.792 | 0.7819 | 4 | 0 | 15 | 42.49 |
CCC1OC(C=O)S1(=O)=O | CCC1OC(C=O)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)COC1 | 164.182 | 33.9358 | -0.3075 | 4 | 0 | 18 | 60.44 |
CC(O)S(=O)(=O)OCC#C | C#CCOS(=O)(=O)C(C)O | false | CCCCC(C)(C)C(C)C | 164.182 | 35.3856 | -0.6957 | 4 | 1 | 18 | 63.6 |
|
OCC1CN(C=C)C(=S)N1 | C=CN1CC(CO)NC1=S | false | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 158.226 | 43.5105 | -0.3191 | 2 | 2 | 20 | 35.5 |
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