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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C(=O)NC2=C1SN=N2 | CC1C(=O)Nc2nnsc21 | false | CC1CC2CCCC2C1C | O=C1Cc2snnc2N1 | 155.182 | 36.9537 | 0.5937 | 4 | 1 | 15 | 54.88 |
NC(=S)N1CCCC(O)C1 | NC(=S)N1CCCC(O)C1 | true | CC1CCCC(C(C)C)C1 | C1CCNCC1 | 160.242 | 43.5992 | -0.3133 | 2 | 2 | 22 | 49.49 |
CC1OC1CC1=CC=CS1 | CC1OC1Cc1cccs1 | false | CC1CC1CC1CCCC1 | c1csc(CC2CO2)c1 | 154.234 | 42.358 | 2.0779 | 2 | 0 | 20 | 12.53 |
CCC1CN(C1)S(C)(=O)=O | CCC1CN(S(C)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 163.242 | 40.1978 | 0.2878 | 2 | 0 | 23 | 37.38 |
OC1COC1C1=NSC=C1 | OC1COC1c1ccsn1 | false | CC1CCC1C1CCCC1 | c1cc(C2CCO2)ns1 | 157.194 | 36.8138 | 0.5753 | 4 | 1 | 17 | 42.35 |
CC(CN)CC1=NSC=C1 | CC(CN)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.254 | 44.0364 | 1.2804 | 3 | 1 | 22 | 38.91 |
C=CC=CC1=NC(=O)NS1 | C=CC=Cc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 154.194 | 41.9657 | 1.0306 | 3 | 1 | 16 | 45.75 |
CNC(C)C1=NSC=C1C | CNC(C)c1nscc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.254 | 44.3257 | 1.73192 | 3 | 1 | 22 | 24.92 |
NCC1=C(O)SC(C=C)=N1 | C=Cc1nc(CN)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.21 | 41.7612 | 0.9504 | 4 | 2 | 18 | 59.14 |
CC(N)C1=C(O)C(O)=CS1 | CC(N)c1scc(O)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 159.21 | 40.251 | 1.179 | 4 | 3 | 19 | 66.48 |
CC1CCC1S(=O)(=O)C=O | CC1CCC1S(=O)(=O)C=O | true | CCC(C)(C)C1CCC1C | C1CCC1 | 162.21 | 37.8563 | 0.3899 | 3 | 0 | 20 | 51.21 |
CC1=C(Cl)C2=C(N1)N=NS2 | Cc1[nH]c2nnsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2snnc2[nH]1 | 173.628 | 41.5127 | 1.98122 | 3 | 1 | 14 | 41.57 |
CN(C)C(=S)NOCCN | CN(C)C(=S)NOCCN | true | CCCCCC(C)C(C)C | 163.246 | 44.4271 | -0.6872 | 3 | 2 | 23 | 50.52 |
|
CC1=C(OS(=O)(=O)C1)C=O | CC1=C(C=O)OS(=O)(=O)C1 | false | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CO1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
OCC1=CCNS(=O)(=O)N1 | O=S1(=O)NCC=C(CO)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)NC=CCN1 | 164.186 | 35.227 | -1.6998 | 3 | 3 | 18 | 78.43 |
CCNCC1=C(O)N=CS1 | CCNCc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 158.226 | 41.1595 | 0.9582 | 4 | 2 | 20 | 45.15 |
CC(=O)CCS(=O)(=O)C=O | CC(=O)CCS(=O)(=O)C=O | true | CCC(C)(C)CCC(C)C | 164.182 | 35.8353 | -0.4295 | 4 | 0 | 18 | 68.28 |
|
COS(=O)(=O)CC(C)(C)N | COS(=O)(=O)CC(C)(C)N | true | CCC(C)(C)CC(C)(C)C | 167.23 | 39.0622 | -0.3001 | 4 | 1 | 23 | 69.39 |
|
CC(C)C1=C(C)C(O)=CS1 | Cc1c(O)csc1C(C)C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.25 | 44.8098 | 2.88552 | 2 | 1 | 22 | 20.23 |
CC1CC(=O)N1S(N)(=O)=O | CC1CC(=O)N1S(N)(=O)=O | true | CC1CC(C)C1C(C)(C)C | O=C1CCN1 | 164.186 | 34.0322 | -1.1893 | 3 | 1 | 18 | 80.47 |
S=C1NC=NC(N1)=CC#N | N#CC=C1N=CNC(=S)N1 | false | CCCC1CCCC(C)C1 | C=C1N=CNC(=S)N1 | 152.182 | 41.0574 | -0.14262 | 3 | 2 | 14 | 60.21 |
CNC1=CC=C(S1)C(C)O | CNc1ccc(C(C)O)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.238 | 44.4995 | 1.8431 | 3 | 2 | 21 | 32.26 |
CC(C)C1CN(N)S1(=O)=O | CC(C)C1CN(N)S1(=O)=O | true | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 164.23 | 38.4392 | -0.4699 | 3 | 1 | 22 | 63.4 |
O=CCC1=C(C=O)C=NS1 | O=CCc1sncc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 155.178 | 37.2695 | 0.697 | 4 | 0 | 15 | 47.03 |
OC1C2NC2C2=C1N=NS2 | OC1c2nnsc2C2NC12 | false | CC1C2CCCC2C2CC12 | C1c2nnsc2C2NC12 | 155.182 | 34.5335 | -0.402 | 5 | 2 | 15 | 67.95 |
COS(=O)(=O)C1CC1C#N | COS(=O)(=O)C1CC1C#N | true | CCC1CC1C(C)(C)CC | C1CC1 | 161.182 | 33.4368 | -0.12532 | 4 | 0 | 17 | 67.16 |
COCCC1=NSC=C1N | COCCc1nscc1N | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 42.1064 | 0.9142 | 4 | 1 | 20 | 48.14 |
NN=CCCC1=CSN=C1 | NN=CCCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 43.1144 | 1.0202 | 4 | 1 | 19 | 51.27 |
C=CC1CC1C1=CSN=C1 | C=CC1CC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CC1 | 151.234 | 43.159 | 2.4326 | 2 | 0 | 19 | 12.89 |
CC1NNS(=O)(=O)C2CC12 | CC1NNS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NNCC2CC21 | 162.214 | 36.5482 | -0.799 | 3 | 2 | 20 | 58.2 |
CCC1=CS(=O)(=O)COC1 | CCC1=CS(=O)(=O)COC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCOC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CC1=C2N=CN(O)C2=NS1 | Cc1snc2c1ncn2O | false | CC1CCC2C(C)CCC12 | c1nc2csnc2[nH]1 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
CC1(CO)CCN1C(N)=S | CC1(CO)CCN1C(N)=S | true | CCC1(C)CCC1C(C)C | C1CNC1 | 160.242 | 43.5992 | -0.3133 | 2 | 2 | 22 | 49.49 |
C#CCNCC1=NC=CS1 | C#CCNCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 152.222 | 42.6537 | 0.8659 | 3 | 1 | 18 | 24.92 |
O=C1CCS(=O)(=O)C2CC12 | O=C1CCS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=C1CCS(=O)(=O)C2CC12 | 160.194 | 35.3058 | -0.2375 | 3 | 0 | 18 | 51.21 |
O=S1(=O)OC2CC(O1)C=C2 | O=S1(=O)OC2C=CC(C2)O1 | false | CC1(C)CC2CCC(C2)C1 | O=S1(=O)OC2C=CC(C2)O1 | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 52.6 |
CCC(C)(C)CNC(N)=S | CCC(C)(C)CNC(N)=S | true | CCC(C)(C)CCC(C)C | 160.286 | 48.8601 | 1.2558 | 1 | 2 | 26 | 38.05 |
|
CC1(CCS(=O)(=O)N1)C#N | CC1(C#N)CCS(=O)(=O)N1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 160.198 | 35.5575 | -0.40822 | 3 | 1 | 18 | 69.96 |
CN(C)C(=S)NNCC=C | C=CCNNC(=S)N(C)C | false | CCCCCC(C)C(C)C | 159.258 | 47.6204 | 0.1131 | 2 | 2 | 23 | 27.3 |
|
CON(C=C)S(=O)(=O)C#C | C#CS(=O)(=O)N(C=C)OC | false | CCC(CC)C(C)(C)CC | 161.182 | 36.7978 | -0.0862 | 3 | 0 | 17 | 46.61 |
|
CC(CS(=O)(=O)C#N)C=C | C=CC(C)CS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 159.21 | 38.7608 | 0.70438 | 3 | 0 | 19 | 57.93 |
|
CC1=C(N)C2=C(O1)C=NS2 | Cc1oc2cnsc2c1N | false | CC1CC2CCCC2C1C | c1cc2sncc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
OC(C#C)C1=C(O)N=CS1 | C#CC(O)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 155.178 | 37.5716 | 0.5153 | 4 | 2 | 15 | 53.35 |
NC(=S)N1CC(C1)C1CC1 | NC(=S)N1CC(C2CC2)C1 | false | CC(C)C1CC(C2CC2)C1 | C1CC1C1CNC1 | 156.254 | 44.5724 | 0.5718 | 1 | 1 | 22 | 29.26 |
C=C1NS(=O)(=O)NCC=C1 | C=C1C=CCNS(=O)(=O)N1 | false | CC1CCCCC(C)(C)C1 | C=C1C=CCNS(=O)(=O)N1 | 160.198 | 38.3382 | -0.5061 | 2 | 2 | 18 | 58.2 |
CC(N)C1=CC(Cl)=C(C)N1 | Cc1[nH]c(C(C)N)cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 158.632 | 43.1421 | 1.99622 | 1 | 2 | 21 | 41.81 |
CC1=CC(=C)CN1C(N)=S | C=C1C=C(C)N(C(N)=S)C1 | false | CC1CC(C)C(C(C)C)C1 | C=C1C=CNC1 | 154.238 | 46.3884 | 1.0056 | 1 | 1 | 20 | 29.26 |
CC1C(C1(C)O)S(O)(=O)=O | CC1C(S(=O)(=O)O)C1(C)O | false | CC1C(C(C)(C)C)C1(C)C | C1CC1 | 166.198 | 35.1244 | -0.3565 | 3 | 2 | 20 | 74.6 |
CNC(=S)NC(=O)C=CC | CC=CC(=O)NC(=S)NC | false | CCCC(C)CC(C)CC | 158.226 | 44.6144 | 0.183 | 2 | 2 | 20 | 41.13 |
|
OCC=CC1CNS1(=O)=O | O=S1(=O)NCC1C=CCO | false | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 163.198 | 36.9363 | -1.1635 | 3 | 2 | 19 | 66.4 |
ON1C=C(Cl)C(Cl)=C1C=C | C=Cc1c(Cl)c(Cl)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 178.018 | 41.7275 | 2.6752 | 2 | 1 | 15 | 25.16 |
CCC(N)C1=CSC(=O)N1 | CCC(N)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.1591 | 0.8462 | 3 | 2 | 20 | 58.88 |
OC1=C(NSC1=N)C1CC1 | N=c1s[nH]c(C2CC2)c1O | false | CC1CCC(C2CC2)C1C | N=c1cc(C2CC2)[nH]s1 | 156.21 | 38.1642 | 1.13867 | 3 | 3 | 18 | 59.87 |
OCC=CCC1=CSN=N1 | OCC=CCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 39.8388 | 0.6291 | 4 | 1 | 18 | 46.01 |
COCC1=CSC(CO)=C1 | COCc1csc(CO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 158.222 | 40.9548 | 1.3868 | 3 | 1 | 20 | 29.46 |
CC1=CN(N)C(=S)NC=C1 | CC1=CN(N)C(=S)NC=C1 | true | CC1CCCC(C)C(C)C1 | S=C1NC=CC=CN1 | 155.226 | 44.6571 | 0.4677 | 2 | 2 | 19 | 41.29 |
CC(NC=N)C1=CSC=N1 | CC(NC=N)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.226 | 42.4484 | 1.40077 | 3 | 2 | 19 | 48.77 |
O=C1NC(CCC#C)=NS1 | C#CCCc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 154.194 | 39.8887 | 0.3972 | 3 | 1 | 16 | 45.75 |
CNC(=S)NN=C(C)C=C | C=CC(C)=NNC(=S)NC | false | CCC(C)CCC(C)CC | 157.242 | 48.0994 | 0.6422 | 2 | 2 | 21 | 36.42 |
|
C=CC1=CC2=C(SC=C2)S1 | C=Cc1cc2ccsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2s1 | 166.27 | 49.793 | 3.6058 | 2 | 0 | 16 | 0 |
CCS(=O)(=O)C1CON=C1 | CCS(=O)(=O)C1C=NOC1 | false | CCC(C)(C)C1CCCC1 | C1=NOCC1 | 163.198 | 37.6928 | -0.1943 | 4 | 0 | 19 | 55.73 |
OCC1CC2=NSN=C2N1 | OCC1Cc2nsnc2N1 | false | CCC1CC2CCCC2C1 | C1Cc2nsnc2N1 | 157.198 | 38.1095 | -0.133 | 5 | 2 | 17 | 58.04 |
O=S1(=O)C=NC(=C1)C1CC1 | O=S1(=O)C=NC(C2CC2)=C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=NC(C2CC2)=C1 | 157.194 | 38.2188 | 0.6945 | 3 | 0 | 17 | 46.5 |
CC1=C(Cl)C(O)=CN1N=C | C=Nn1cc(O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.588 | 40.7908 | 1.61922 | 3 | 1 | 17 | 37.52 |
CC1=CC2=C(S1)C(Cl)=CS2 | Cc1cc2scc(Cl)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2s1 | 188.704 | 49.449 | 3.92462 | 2 | 0 | 15 | 0 |
CC1=CCNS(=O)(=O)OC1 | CC1=CCNS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NCC=CCO1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
NC(=N)CCS(=O)(=O)C#N | N#CS(=O)(=O)CCC(=N)N | false | CCC(C)(C)CCC(C)C | 161.186 | 35.9309 | -0.79165 | 4 | 2 | 17 | 107.8 |
|
O=S1(=O)COCC2(CO2)C1 | O=S1(=O)COCC2(CO2)C1 | true | CC1(C)CCCC2(CC2)C1 | O=S1(=O)COCC2(CO2)C1 | 164.182 | 33.2888 | -0.8421 | 4 | 0 | 18 | 55.9 |
CNC1=C(Cl)C=CC(=O)O1 | CNc1oc(=O)ccc1Cl | false | CCC1CC(C)CCC1C | O=c1cccco1 | 159.572 | 39.5347 | 1.3349 | 3 | 1 | 16 | 42.24 |
CC1(C)CC2=C(O1)C=CS2 | CC1(C)Cc2sccc2O1 | false | CC1(C)CC2CCCC2C1 | c1cc2c(s1)CCO2 | 154.234 | 42.73 | 2.4616 | 2 | 0 | 20 | 9.23 |
C#CC1=NC2=C(N1)C=CS2 | C#Cc1nc2sccc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2[nH]1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
O=CC1=CN2C=NN=C2S1 | O=Cc1cn2cnnc2s1 | false | CCC1CC2CCCC2C1 | c1cn2cnnc2s1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
ON1SN=C(C2CC2)C1=N | N=c1c(C2CC2)nsn1O | false | CC1CCC(C2CC2)C1C | N=c1[nH]snc1C1CC1 | 157.198 | 35.1182 | 0.53877 | 5 | 2 | 17 | 61.9 |
C1OC2=C(CC=C1)SN=N2 | C1=CCc2snnc2OC1 | false | C1CCC2CCCC2CC1 | C1=CCc2snnc2OC1 | 154.194 | 38.248 | 1.0292 | 4 | 0 | 16 | 35.01 |
C1ON=C2SC=CN2C=C1 | C1=CN2C=CSC2=NOC1 | false | C1CCC2CCCC2CC1 | C1=CN2C=CSC2=NOC1 | 154.194 | 41.097 | 1.3213 | 4 | 0 | 16 | 24.83 |
CCOC1=CSC(CC)=N1 | CCOc1csc(CC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.238 | 42.661 | 2.1042 | 3 | 0 | 21 | 22.12 |
C=CC1=NC=CNC(=S)N1 | C=CC1=NC=CNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CN=CN1 | 153.21 | 45.6414 | 0.5198 | 2 | 2 | 17 | 36.42 |
O=C1SN(NC2CC2)C=N1 | O=c1ncn(NC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1ncn(NC2CC2)s1 | 157.198 | 38.7567 | 0.0107 | 5 | 1 | 17 | 46.92 |
CNC1=COC(OC)=C1Cl | CNc1coc(OC)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 161.588 | 39.8167 | 1.9833 | 3 | 1 | 18 | 34.4 |
CC1=CN=C(NNC=O)S1 | Cc1cnc(NNC=O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 39.6734 | 0.52442 | 4 | 2 | 17 | 54.02 |
COC1=C(N=CS1)C1CC1 | COc1scnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nc(C2CC2)cs1 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
CN1N=CN2CC2S1(=O)=O | CN1N=CN2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NN=CN2CC21 | 161.186 | 35.6688 | -1.1534 | 4 | 0 | 17 | 52.75 |
NC1COC2=C1C(Cl)=CS2 | NC1COc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c(s1)OCC2 | 175.64 | 41.7524 | 1.7937 | 3 | 1 | 16 | 35.25 |
NC1=C(Cl)C(=CO1)C1CC1 | Nc1occ(C2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CC2)co1 | 157.6 | 40.1054 | 2.3926 | 2 | 1 | 18 | 39.16 |
CC(=C)C#CC1=NN=NS1 | C=C(C)C#Cc1nnns1 | false | CC(C)CCC1CCCC1 | c1nnns1 | 151.194 | 39.396 | 0.8607 | 4 | 0 | 15 | 38.67 |
CN1CS(=O)(=O)C(=C)C1=O | C=C1C(=O)N(C)CS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1C(=O)NCS1(=O)=O | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
CC(CN)NC(=S)N1CC1 | CC(CN)NC(=S)N1CC1 | true | CCC(C)CC(C)C1CC1 | C1CN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.06 |
ON=CCC1=CNSC1=N | N=c1s[nH]cc1CC=NO | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 157.198 | 38.5069 | 0.55817 | 4 | 3 | 17 | 72.23 |
NC1=CC(=CN1)S(O)(=O)=O | Nc1cc(S(=O)(=O)O)c[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 162.17 | 35.0197 | -0.1564 | 3 | 3 | 16 | 96.18 |
CC1=CSC(C(N)=O)=C1C | Cc1csc(C(N)=O)c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 155.222 | 42.3109 | 1.46384 | 2 | 1 | 19 | 43.09 |
CC1=C(CCN)OC(=O)S1 | Cc1sc(=O)oc1CCN | false | CCCC1CC(C)CC1C | O=c1occs1 | 159.21 | 40.3504 | 0.51092 | 4 | 1 | 19 | 56.23 |
CC(CN)C1=CNSC1=O | CC(CN)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 158.226 | 42.4091 | 0.4986 | 3 | 2 | 20 | 58.88 |
CC#CS(=O)(=O)C(O)C=O | CC#CS(=O)(=O)C(O)C=O | true | CCCC(C)(C)C(C)CC | 162.166 | 34.4406 | -1.1007 | 4 | 1 | 16 | 71.44 |
|
C#CC1=COC2=C1SC=N2 | C#Cc1coc2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
COC(=O)C1=CC(N)=CS1 | COC(=O)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.194 | 40.0709 | 1.1169 | 4 | 1 | 17 | 52.32 |
CN=C1NS(=O)(=O)C(C)=N1 | CN=C1N=C(C)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | N=C1N=CS(=O)(=O)N1 | 161.186 | 38.5235 | -0.6764 | 3 | 1 | 17 | 70.89 |
CC1(COS1(=O)=O)C1CN1 | CC1(C2CN2)COS1(=O)=O | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)OCC1C1CN1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 65.31 |
NC1=C(CS(=O)(=O)C1)C#N | N#CC1=C(N)CS(=O)(=O)C1 | false | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CC1 | 158.182 | 35.4802 | -0.84882 | 4 | 1 | 16 | 83.95 |
O=S1(=O)CCC2=C1N=CN2 | O=S1(=O)CCc2[nH]cnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2[nH]cnc21 | 158.182 | 34.3445 | -0.2605 | 3 | 1 | 16 | 62.82 |
O=S1(=O)NC(CC=C1)C#N | N#CC1CC=CS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCN1 | 158.182 | 35.2135 | -0.28462 | 3 | 1 | 16 | 69.96 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.