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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(Cl)C(=N)N(O1)N=C | C=Nn1oc(C)c(Cl)c1=N | false | CCC1CC(C)C(C)C1C | N=c1cco[nH]1 | 159.576 | 37.2467 | 0.98609 | 4 | 1 | 16 | 54.28 |
CN=C1SC=C2C=NON12 | CN=c1scc2cnon12 | false | CCC1CCC2CCCC12 | N=c1scc2cnon12 | 155.182 | 36.822 | 0.5193 | 5 | 0 | 15 | 42.8 |
N=C1NCCC2=CSN=C12 | N=C1NCCc2csnc21 | false | CC1CCCC2CCCC12 | N=C1NCCc2csnc21 | 153.21 | 40.6494 | 0.61417 | 3 | 2 | 17 | 48.77 |
CC1=NSC(CO)=C1CN | Cc1nsc(CO)c1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 158.226 | 40.6652 | 0.40252 | 4 | 2 | 20 | 59.14 |
N=CNC1=CC(C=O)=NS1 | N=CNc1cc(C=O)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.182 | 39.9079 | 0.97457 | 4 | 2 | 15 | 65.84 |
OCC1=NNS(=O)(=O)C1=C | C=C1C(CO)=NNS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C=NNS1(=O)=O | 162.17 | 35.7163 | -1.2186 | 4 | 2 | 16 | 78.76 |
CC1=C(C)N(N=C)C(=O)S1 | C=Nn1c(C)c(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 156.21 | 43 | 0.99034 | 4 | 0 | 18 | 34.36 |
CN1C=C(C)OCS1(=O)=O | CC1=CN(C)S(=O)(=O)CO1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)COC=CN1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
C=CC1OS(=O)(=O)NC=C1 | C=CC1C=CNS(=O)(=O)O1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)NC=CCO1 | 161.182 | 36.2655 | -0.0807 | 3 | 1 | 17 | 55.4 |
O=S1(=O)CC2C3NC3CC12 | O=S1(=O)CC2C3NC3CC21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)CC2C3NC3CC21 | 159.21 | 36.3935 | -0.8563 | 3 | 1 | 19 | 56.08 |
CC1=NSC2=C1COC=C2 | Cc1nsc2c1COC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sncc2CO1 | 153.206 | 40.674 | 1.95242 | 3 | 0 | 17 | 22.12 |
CC1COCS(=O)(=O)CN1 | CC1COCS(=O)(=O)CN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCCOC1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
CON=C(C)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)=NOC | false | CCCC(C)C(C)(C)CC | 163.198 | 39.2348 | 0.5245 | 4 | 0 | 19 | 55.73 |
|
C=CC1=NSC(=C1)C1CN1 | C=Cc1cc(C2CN2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CN2)sn1 | 152.222 | 42.9487 | 1.4304 | 3 | 1 | 18 | 34.83 |
CC1=CNC(C(N)=O)=C1Cl | Cc1c[nH]c(C(N)=O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 39.0576 | 1.07542 | 1 | 2 | 17 | 58.88 |
C=CC=C1CNS(=O)(=O)N1 | C=CC=C1CNS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | C=C1CNS(=O)(=O)N1 | 160.198 | 38.3382 | -0.5061 | 2 | 2 | 18 | 58.2 |
OCC1CNNC(=S)NC1 | OCC1CNNC(=S)NC1 | true | CCC1CCCC(C)CC1 | S=C1NCCCNN1 | 161.23 | 42.3149 | -1.4228 | 3 | 4 | 21 | 56.32 |
O=S1(=O)CC2CC(CN2)N1 | O=S1(=O)CC2CC(CN2)N1 | true | CC1(C)CC2CCC(C2)C1 | O=S1(=O)CC2CC(CN2)N1 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 58.2 |
NC=C(C#N)C1=NN=CS1 | N#CC(=CN)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 152.182 | 37.6864 | 0.36128 | 5 | 1 | 14 | 75.59 |
NC1=C(NC(=S)NC1)C=O | NC1=C(C=O)NC(=S)NC1 | false | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 157.198 | 41.0138 | -1.1667 | 3 | 3 | 17 | 67.15 |
NC(=O)C1CNCS1(=O)=O | NC(=O)C1CNCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCNC1 | 164.186 | 34.7719 | -2.1842 | 4 | 2 | 18 | 89.26 |
NC1=C2OCOCC2=CS1 | Nc1scc2c1OCOC2 | false | CC1CCC2CCCCC12 | c1scc2c1COCO2 | 157.194 | 39.0154 | 1.1968 | 4 | 1 | 17 | 44.48 |
N=C(C#N)N1C=CSC1=N | N#CC(=N)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 152.182 | 36.9014 | 0.37802 | 5 | 2 | 14 | 76.42 |
CC1CN1NC1=NSC=C1 | CC1CN1Nc1ccsn1 | false | CC1CC1CC1CCCC1 | c1cc(NN2CC2)ns1 | 155.226 | 41.9047 | 1.1741 | 4 | 1 | 19 | 27.93 |
C1C2CC3=C(CN12)SN=C3 | c1nsc2c1CC1CN1C2 | false | C1CC2CC3CC3CC2C1 | c1nsc2c1CC1CN1C2 | 152.222 | 40.016 | 0.8834 | 3 | 0 | 18 | 15.9 |
CNC1=C(Cl)C(O)=C(C)O1 | CNc1oc(C)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 161.588 | 39.6665 | 1.98872 | 3 | 2 | 18 | 45.4 |
OCC=NN1C=CSC1=N | N=c1sccn1N=CCO | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 157.198 | 39.1395 | -0.14473 | 5 | 2 | 17 | 61.37 |
CN(C=O)C1=C(C)N=CS1 | Cc1ncsc1N(C)C=O | false | CCC(C)C1CCCC1C | c1cscn1 | 156.21 | 41.318 | 1.04412 | 3 | 0 | 18 | 33.2 |
C1CC11CCC2=CSN=C12 | c1snc2c1CCC21CC1 | false | C1CC2CCC3(CC3)C2C1 | c1snc2c1CCC21CC1 | 151.234 | 41.347 | 2.1209 | 2 | 0 | 19 | 12.89 |
O=S1(=O)COCC(C1)C#N | N#CC1COCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCOC1 | 161.182 | 33.7088 | -0.47132 | 4 | 0 | 17 | 67.16 |
O=S1(=O)CC2OCC=CC12 | O=S1(=O)CC2OCC=CC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2OCC=CC21 | 160.194 | 36.4548 | -0.2616 | 3 | 0 | 18 | 43.37 |
NN=CC1=C(C=CS1)C#C | C#Cc1ccsc1C=NN | false | CCCC1CCCC1CC | c1ccsc1 | 150.206 | 44.0354 | 1.022 | 3 | 1 | 16 | 38.38 |
CC(CONC(N)=S)C=C | C=CC(C)CONC(N)=S | false | CCC(C)CCCC(C)C | 160.242 | 45.2341 | 0.5733 | 2 | 2 | 22 | 47.28 |
|
CC1ONC(=S)N(N)C1C | CC1ONC(=S)N(N)C1C | true | CC1CCC(C)C(C)C1C | S=C1NCCON1 | 161.23 | 41.7691 | -0.2412 | 3 | 2 | 21 | 50.52 |
CC1C2CN2NC(=S)N1O | CC1C2CN2NC(=S)N1O | true | CC1CC2CC2C(C)C1C | S=C1NCC2CN2N1 | 159.214 | 39.3152 | -0.4466 | 3 | 2 | 19 | 38.51 |
CC(CNC(N)=S)=CCN | CC(=CCN)CNC(N)=S | false | CCCC(C)CCC(C)C | 159.258 | 47.5995 | -0.2754 | 2 | 3 | 23 | 64.07 |
|
O=S1(=O)CC2OC=COC12 | O=S1(=O)CC2OC=COC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2OC=COC21 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
COC1(CS(=O)(=O)C1)C=C | C=CC1(OC)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 162.21 | 38.5908 | -0.014 | 3 | 0 | 20 | 43.37 |
CC(C#C)C1=C(C)N=CS1 | C#CC(C)c1scnc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 151.234 | 44.099 | 2.18822 | 2 | 0 | 19 | 12.89 |
CC1OS(=O)(=O)C(=C)C1N | C=C1C(N)C(C)OS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CCOS1(=O)=O | 163.198 | 36.5822 | -0.4241 | 4 | 1 | 19 | 69.39 |
CC1=CC=C(S1)C1COC1 | Cc1ccc(C2COC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2COC2)c1 | 154.234 | 42.616 | 2.17032 | 2 | 0 | 20 | 9.23 |
CCC1=C(N)C(O)=C(C)S1 | CCc1sc(C)c(O)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 157.238 | 44.5112 | 1.90672 | 3 | 2 | 21 | 46.25 |
CC(C)=CN1C=C(Cl)C=N1 | CC(C)=Cn1cc(Cl)cn1 | false | CC(C)CC1CCC(C)C1 | c1cn[nH]c1 | 156.616 | 42.858 | 2.4172 | 2 | 0 | 19 | 17.82 |
CC1CCCC=CS1(=O)=O | CC1CCCC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCCCC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
NCC1CN=C2SNC=C12 | NCC1CN=C2SNC=C21 | false | CCC1CCC2CCCC12 | C1=C2CCN=C2SN1 | 155.226 | 43.6561 | 0.1087 | 4 | 2 | 19 | 50.41 |
COC1=CC(=NC)N(C)S1 | CN=c1cc(OC)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 158.226 | 41.329 | 0.6257 | 4 | 0 | 20 | 26.52 |
C#CC#CCC1=NN=CS1 | C#CC#CCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 148.19 | 40.222 | 0.7172 | 3 | 0 | 14 | 25.78 |
CC1=C(N)C(Cl)=C(S1)C=C | C=Cc1sc(C)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 173.668 | 48.5694 | 2.93512 | 2 | 1 | 18 | 26.02 |
CC1CS(=O)(=O)C2CCC12 | CC1CS(=O)(=O)C2CCC12 | true | CC1CC(C)(C)C2CCC12 | O=S1(=O)CCC2CCC21 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
O=S1(=O)C2CNC1C=CC2 | O=S1(=O)C2CC=CC1NC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2CC=CC1NC2 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
CC1=C(Cl)C(=O)N=CC=N1 | Cc1nccnc(=O)c1Cl | false | CC1CCCCC(C)C1C | O=c1ccnccn1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
NC(=S)NC(=C)C#CC#C | C#CC#CC(=C)NC(N)=S | false | CCCCC(C)CC(C)C | 150.206 | 45.6701 | -0.0301 | 1 | 2 | 16 | 38.05 |
|
NC1=CC2=C(O1)C(=N)SN2 | N=c1s[nH]c2cc(N)oc12 | false | CC1CC2CCC(C)C2C1 | N=c1s[nH]c2ccoc12 | 155.182 | 38.7088 | 0.88407 | 4 | 3 | 15 | 78.8 |
CC(C)=CCC1=NC=CS1 | CC(C)=CCc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
OC1C(=C)CC2=C1N=NS2 | C=C1Cc2snnc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2nnsc2C1 | 154.194 | 37.7128 | 0.6838 | 4 | 1 | 16 | 46.01 |
CC1CC2OC2S(=O)(=O)C1 | CC1CC2OC2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)CCCC2OC21 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 46.67 |
CC1=CC2NC2S(=O)(=O)O1 | CC1=CC2NC2S(=O)(=O)O1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)OC=CC2NC21 | 161.182 | 34.4735 | -0.4519 | 4 | 1 | 17 | 65.31 |
COC(=C)CC1=NC=NS1 | C=C(Cc1ncns1)OC | false | CCC(C)CC1CCCC1 | c1ncsn1 | 156.21 | 39.762 | 1.2407 | 4 | 0 | 18 | 35.01 |
CC(C=C)N(C)NC(N)=S | C=CC(C)N(C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 159.258 | 47.3431 | 0.2409 | 2 | 2 | 23 | 41.29 |
|
CNCC1COS(=O)(=O)N1 | CNCC1COS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 166.202 | 35.7222 | -1.561 | 4 | 2 | 20 | 67.43 |
OC1=CC(CC#C)=C(O)S1 | C#CCc1cc(O)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.19 | 40.1856 | 1.335 | 3 | 2 | 16 | 40.46 |
CNC(CS(O)(=O)=O)C=C | C=CC(CS(=O)(=O)O)NC | false | CCC(CC)CC(C)(C)C | 165.214 | 39.4603 | -0.3518 | 3 | 2 | 21 | 66.4 |
|
C=CC1CC2=NSC=C2O1 | C=CC1Cc2nscc2O1 | false | CCC1CC2CCCC2C1 | c1snc2c1OCC2 | 153.206 | 40.431 | 1.6326 | 3 | 0 | 17 | 22.12 |
CCC(=N)NOS(C)(=O)=O | CCC(=N)NOS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.202 | 37.0822 | -0.14553 | 4 | 2 | 20 | 79.25 |
|
CC1OC2=C(CN)SN=C12 | CC1Oc2c1nsc2CN | false | CCC1CCC2C(C)CC12 | c1snc2c1OC2 | 156.21 | 39.0484 | 1.0552 | 4 | 1 | 18 | 48.14 |
COC1=NC(=CS1)N1CC1 | COc1nc(N2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(N2CC2)cs1 | 156.21 | 40.879 | 0.9717 | 4 | 0 | 18 | 25.13 |
O=S1(=O)OCCC2CCC12 | O=S1(=O)OCCC2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)OCCC2CCC21 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CCS(=O)(=O)COC(C)C | CCS(=O)(=O)COC(C)C | true | CCC(C)(C)CCC(C)C | 166.242 | 40.5488 | 0.8036 | 3 | 0 | 24 | 43.37 |
|
ClC1=COC2=C1CC1NC21 | Clc1coc2c1CC1NC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(o1)C1NC1C2 | 155.584 | 37.0867 | 1.502 | 2 | 1 | 16 | 35.08 |
O=S1(=O)OC2CC1CC=C2 | O=S1(=O)OC2C=CCC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)OC2C=CCC1C2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
C1C=NNC1C1=CC=NS1 | C1=NNC(c2ccns2)C1 | false | C1CCC(C2CCCC2)C1 | C1=NNC(c2ccns2)C1 | 153.21 | 41.0997 | 1.1633 | 4 | 1 | 17 | 37.28 |
ON=CNS(=O)(=O)CC=C | C=CCS(=O)(=O)NC=NO | false | CCCCC(C)(C)CCC | 164.186 | 37.398 | -0.4907 | 4 | 2 | 18 | 78.76 |
|
O=S1(=O)NC2(CC1C2)C#N | N#CC12CC(C1)S(=O)(=O)N2 | false | CCC12CC(C1)C(C)(C)C2 | O=S1(=O)NC2CC1C2 | 158.182 | 33.4215 | -0.65582 | 3 | 1 | 16 | 69.96 |
CCNC1=CC=C(S1)C=C | C=Cc1ccc(NCC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.25 | 48.5737 | 2.8229 | 2 | 1 | 21 | 12.03 |
OS(=O)(=O)C1C=CCC=C1 | O=S(=O)(O)C1C=CCC=C1 | false | CC(C)(C)C1CCCCC1 | C1=CCC=CC1 | 160.194 | 38.2336 | 0.7589 | 2 | 1 | 18 | 54.37 |
CCOCS(=O)(=O)C(C)=O | CCOCS(=O)(=O)C(C)=O | true | CCCCC(C)(C)C(C)C | 166.198 | 36.0938 | -0.0583 | 4 | 0 | 20 | 60.44 |
|
C=CC1CC1C1=CC=NS1 | C=CC1CC1c1ccns1 | false | CCC1CC1C1CCCC1 | c1cc(C2CC2)sn1 | 151.234 | 43.159 | 2.4326 | 2 | 0 | 19 | 12.89 |
OCCC1=CC(CO)=CS1 | OCCc1cc(CO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 158.222 | 41.0316 | 0.7752 | 3 | 2 | 20 | 40.46 |
CS(=O)(=O)CC(N)=CC=O | CS(=O)(=O)CC(N)=CC=O | true | CCCC(C)CC(C)(C)C | 163.198 | 38.0452 | -0.9275 | 4 | 1 | 19 | 77.23 |
|
CNC(C)(C)S(=O)(=O)NO | CNC(C)(C)S(=O)(=O)NO | true | CCC(C)(C)C(C)(C)CC | 168.218 | 36.9807 | -0.7495 | 4 | 3 | 22 | 78.43 |
|
OC1(CC1C=C)S(O)(=O)=O | C=CC1CC1(O)S(=O)(=O)O | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 164.182 | 34.8024 | -0.2313 | 3 | 2 | 18 | 74.6 |
CC(O)C1=NSC(=N)N1C | CC(O)c1nsc(=N)n1C | false | CC(C)C1CCC(C)C1C | N=c1[nH]cns1 | 159.214 | 37.5735 | 0.01437 | 5 | 2 | 19 | 61.9 |
C=CC(=O)NC1=CN=NS1 | C=CC(=O)Nc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 155.182 | 38.7357 | 0.6626 | 4 | 1 | 15 | 54.88 |
S=C1NN=CC=C(N1)C#N | N#CC1=CC=NNC(=S)N1 | false | CCC1CCCCC(C)C1 | S=C1NC=CC=NN1 | 152.182 | 41.0574 | -0.14262 | 3 | 2 | 14 | 60.21 |
O=CCN1CS(=O)(=O)N=C1 | O=CCN1C=NS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CNC=N1 | 162.17 | 35.0488 | -1.1835 | 4 | 0 | 16 | 66.81 |
NC(=S)NNCC1COC1 | NC(=S)NNCC1COC1 | true | CC(C)CCCC1CCC1 | C1COC1 | 161.23 | 42.2328 | -1.0294 | 3 | 3 | 21 | 59.31 |
CC#CCOC1=NSN=N1 | CC#CCOc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 155.182 | 36.649 | 0.3352 | 5 | 0 | 15 | 47.9 |
S=C1NOCCN1N1CC1 | S=C1NOCCN1N1CC1 | true | CC1CCCCC1C1CC1 | S=C1NOCCN1N1CC1 | 159.214 | 39.9647 | -0.6613 | 3 | 1 | 19 | 27.51 |
CCC1=C2SN=CN2C=C1 | CCc1ccn2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncn2c1 | 152.222 | 42.447 | 1.9582 | 3 | 0 | 18 | 17.3 |
OC1=C(Cl)C=CC=CC1=O | O=c1ccccc(Cl)c1O | false | CC1CCCCC(C)C1C | O=c1cccccc1 | 156.568 | 39.3868 | 1.4058 | 2 | 1 | 15 | 37.3 |
NN1CC(=C)N(C=O)C1=S | C=C1CN(N)C(=S)N1C=O | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 157.198 | 40.5344 | -0.5673 | 3 | 1 | 17 | 49.57 |
CC(=CCC=O)S(N)(=O)=O | CC(=CCC=O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.198 | 37.5452 | -0.2323 | 3 | 1 | 19 | 77.23 |
|
N=C1SNC=C1CC1CO1 | N=c1s[nH]cc1CC1CO1 | false | CC1CCCC1CC1CC1 | N=c1s[nH]cc1CC1CO1 | 156.21 | 37.9684 | 0.49697 | 3 | 2 | 18 | 52.17 |
NC(C1CO1)C1=NSN=C1 | NC(c1cnsn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1nsnc1CC1CO1 | 157.198 | 36.5774 | -0.0633 | 5 | 1 | 17 | 64.33 |
OCS(=O)(=O)CC#CC#C | C#CC#CCS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 158.178 | 37.4816 | -1.0124 | 3 | 1 | 16 | 54.37 |
|
CCC(=N)N(C)S(N)(=O)=O | CCC(=N)N(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.218 | 38.8879 | -0.49103 | 3 | 2 | 21 | 87.25 |
|
COCC(C#N)S(C)(=O)=O | COCC(C#N)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.198 | 36.1208 | -0.43042 | 4 | 0 | 19 | 67.16 |
|
CC1C2C=NN(C12)C(N)=S | CC1C2C=NN(C(N)=S)C12 | false | CC(C)C1CCC2C(C)C12 | C1=NNC2CC12 | 155.226 | 43.5584 | 0.1659 | 2 | 1 | 19 | 41.62 |
OS(=O)(=O)CC(C=C)C#N | C=CC(C#N)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 161.182 | 35.7156 | 0.19998 | 3 | 1 | 17 | 78.16 |
|
CC(=C)S(=O)(=O)COC=C | C=COCS(=O)(=O)C(=C)C | false | CCCCC(C)(C)C(C)C | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 |
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