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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NCCNCS1(=O)=O | CC1NCCNCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CNCCNC1 | 164.23 | 39.2542 | -1.1025 | 4 | 2 | 22 | 58.2 |
CN(C)C(CN)S(N)(=O)=O | CN(C)C(CN)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 167.234 | 39.6366 | -1.8787 | 4 | 2 | 23 | 89.42 |
|
ON=C1OCC2=C1SC=C2 | ON=C1OCc2ccsc21 | false | CCC1CCC2CCCC12 | N=C1OCc2ccsc21 | 155.178 | 37.4315 | 1.4141 | 4 | 1 | 15 | 41.82 |
CCN1CC(O)CS1(=O)=O | CCN1CC(O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
CN1C(C)=CC=C(Cl)C1=N | Cc1ccc(Cl)c(=N)n1C | false | CC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 156.616 | 41.0147 | 1.46639 | 2 | 1 | 19 | 28.78 |
CS(=O)(=O)C1=NC(=C)CN1 | C=C1CNC(S(C)(=O)=O)=N1 | false | CC1CCC(C(C)(C)C)C1 | C=C1CNC=N1 | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
CC(=N)N1CCNS1(=O)=O | CC(=N)N1CCNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)NCCN1 | 163.202 | 37.0292 | -0.86643 | 3 | 2 | 19 | 73.26 |
ClC1=CN=C2NN=CC2=C1 | Clc1cnc2[nH]ncc2c1 | false | CC1CCC2CCCC2C1 | c1cnc2[nH]ncc2c1 | 153.572 | 38.8987 | 1.6113 | 2 | 1 | 14 | 41.57 |
CCOCS(=O)(=O)C1CN1 | CCOCS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 65.31 |
CC1C(CO)N(C)S1(=O)=O | CC1C(CO)N(C)S1(=O)=O | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 165.214 | 37.0186 | -0.989 | 3 | 1 | 21 | 57.61 |
CNN(CC#C)S(C)(=O)=O | C#CCN(NC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 39.4425 | -0.9844 | 3 | 1 | 20 | 49.41 |
|
CN(O)S(=O)(=O)C(=C)CN | C=C(CN)S(=O)(=O)N(C)O | false | CCC(C)C(C)(C)C(C)C | 166.202 | 36.6637 | -0.8904 | 4 | 2 | 20 | 83.63 |
|
OC1C2OC1S(=O)(=O)C=C2 | O=S1(=O)C=CC2OC1C2O | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)C=CC2CC1O2 | 162.166 | 32.7276 | -0.9857 | 4 | 1 | 16 | 63.6 |
NC1C=CN2SC(=O)N=C12 | NC1C=Cn2sc(=O)nc21 | false | CC1CC2CCC(C)C2C1 | O=c1nc2n(s1)C=CC2 | 155.182 | 38.6324 | -0.2111 | 5 | 1 | 15 | 60.91 |
COC1CN(N=C1)C(N)=S | COC1C=NN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1=NNCC1 | 159.214 | 42.7804 | -0.4536 | 3 | 1 | 19 | 50.85 |
CCN1C=C(Cl)C=CC1=N | CCn1cc(Cl)ccc1=N | false | CCC1CC(C)CCC1C | N=c1cccc[nH]1 | 156.616 | 40.9707 | 1.64087 | 2 | 1 | 19 | 28.78 |
CN1C(=O)NC2=C1N=CS2 | Cn1c(=O)[nH]c2scnc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2ncsc2[nH]1 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
CC1=CC=C(C=C)S1(=O)=O | C=CC1=CC=C(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)C=CC=C1 | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
CC1CC2=C(N1)NC(=N)S2 | CC1Cc2sc(=N)[nH]c2N1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2c(s1)CCN2 | 155.226 | 41.3131 | 0.91217 | 3 | 3 | 19 | 51.67 |
NS(=O)(=O)C1CCNCC1 | NS(=O)(=O)C1CCNCC1 | true | CC(C)(C)C1CCCCC1 | C1CCNCC1 | 164.23 | 38.9989 | -0.9731 | 3 | 2 | 22 | 72.19 |
CC(C=O)C(=C)S(N)(=O)=O | C=C(C(C)C=O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.198 | 37.4752 | -0.3764 | 3 | 1 | 19 | 77.23 |
|
CCC(=O)CS(=O)(=O)C=O | CCC(=O)CS(=O)(=O)C=O | true | CCC(C)CC(C)(C)CC | 164.182 | 35.8353 | -0.4295 | 4 | 0 | 18 | 68.28 |
|
CC(=O)C1=CC(=NS1)C#N | CC(=O)c1cc(C#N)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 152.178 | 36.8335 | 1.21738 | 4 | 0 | 14 | 53.75 |
NC1CCC2=C1SC(=N)N2 | N=c1[nH]c2c(s1)C(N)CC2 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CCC2 | 155.226 | 39.7738 | 0.50167 | 3 | 3 | 19 | 65.66 |
CCC1=CSC(=C1)N(C)C | CCc1csc(N(C)C)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.266 | 48.024 | 2.3765 | 2 | 0 | 23 | 3.24 |
NCCC(NC(N)=S)C#C | C#CC(CCN)NC(N)=S | false | CCCC(CC)CC(C)C | 157.242 | 46.2135 | -0.8298 | 2 | 3 | 21 | 64.07 |
|
O=S1(=O)C2CC2CC2CN12 | O=S1(=O)C2CC2CC2CN21 | false | CC1(C)C2CC2CC2CC21 | O=S1(=O)C2CC2CC2CN21 | 159.21 | 35.9258 | -0.2074 | 2 | 0 | 19 | 37.15 |
CC1=C2N=NN(O)C2=CS1 | Cc1scc2c1nnn2O | false | CC1CCC2C(C)CCC12 | c1scc2[nH]nnc12 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
CN=C1SNC(CCO)=N1 | CN=c1nc(CCO)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 159.214 | 38.7415 | -0.4635 | 4 | 2 | 19 | 61.27 |
CC(O)C1(O)CCS1(=O)=O | CC(O)C1(O)CCS1(=O)=O | true | CC(C)C1(C)CCC1(C)C | O=S1(=O)CCC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
CCOC1=NC=C(CO)S1 | CCOc1ncc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 39.2058 | 1.0341 | 4 | 1 | 19 | 42.35 |
OC1=CSC2=C1CCC2=O | O=C1CCc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | O=C1CCc2ccsc21 | 154.19 | 38.6353 | 1.5826 | 3 | 1 | 16 | 37.3 |
N#CC1=C2SC=NN2C=N1 | N#Cc1ncn2ncsc12 | false | CCC1CCC2CCCC12 | c1nn2cncc2s1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
CC1C(C)C1C1=NN=NS1 | CC1C(C)C1c1nnns1 | false | CC1C(C)C1C1CCCC1 | C1CC1c1nnns1 | 155.226 | 38.773 | 1.3025 | 4 | 0 | 19 | 38.67 |
O=CN1CCC2=C1C=CS2 | O=CN1CCc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCN2 | 153.206 | 41.433 | 1.267 | 2 | 0 | 17 | 20.31 |
CC(C)=C(NC(N)=S)C#C | C#CC(NC(N)=S)=C(C)C | false | CCC(CC(C)C)C(C)C | 154.238 | 47.1281 | 0.7467 | 1 | 2 | 20 | 38.05 |
|
C=CC1=NN=C(S1)C1CO1 | C=Cc1nnc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1nnc(C2CO2)s1 | 154.194 | 38.693 | 1.2524 | 4 | 0 | 16 | 38.31 |
CC#CC(C)C1=NC=NS1 | CC#CC(C)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 152.222 | 41.774 | 1.6649 | 3 | 0 | 18 | 25.78 |
CC(NNC(N)=S)=CC=O | CC(=CC=O)NNC(N)=S | false | CCCC(C)CCC(C)C | 159.214 | 42.8778 | -0.5731 | 3 | 3 | 19 | 67.15 |
|
CC1N2CS(=O)(=O)CC12C | CC1N2CS(=O)(=O)CC12C | true | CC1C2CC(C)(C)CC12C | O=S1(=O)CC2CN2C1 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.15 |
CNC1=CC2=C(S1)C=NS2 | CNc1cc2sncc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sncc2s1 | 170.262 | 47.0437 | 2.3995 | 4 | 1 | 16 | 24.92 |
CNC(C#C)C1=CC=CS1 | C#CC(NC)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 151.234 | 44.9527 | 1.6418 | 2 | 1 | 19 | 12.03 |
N=CNC1=C(SC=C1)C#N | N#Cc1sccc1NC=N | false | CCCC1CCCC1CC | c1ccsc1 | 151.194 | 41.4404 | 1.63875 | 3 | 2 | 15 | 59.67 |
CC(O)S(=O)(=O)C=CC=O | CC(O)S(=O)(=O)C=CC=O | true | CCCCC(C)(C)C(C)C | 164.182 | 35.8046 | -0.5479 | 4 | 1 | 18 | 71.44 |
|
ClC1=CC2=NN=CN2C=C1 | Clc1ccn2cnnc2c1 | false | CC1CCC2CCCC2C1 | c1ccn2cnnc2c1 | 153.572 | 37.997 | 1.3827 | 3 | 0 | 14 | 30.19 |
CNN1C=C(Cl)C=CC1=N | CNn1cc(Cl)ccc1=N | false | CCC1CC(C)CCC1C | N=c1cccc[nH]1 | 157.604 | 40.5814 | 0.79427 | 3 | 2 | 18 | 40.81 |
CC=C1CNC2=C1SC=N2 | CC=C1CNc2ncsc21 | false | CCC1CCC2CCCC12 | C=C1CNc2ncsc21 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
O=CC1=NC2=C(NC=C2)S1 | O=Cc1nc2cc[nH]c2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2[nH]1 | 152.178 | 39.3582 | 1.4369 | 3 | 1 | 14 | 45.75 |
CC(C)=CC1=NC(=O)SN1 | CC(C)=Cc1nc(=O)s[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1nc[nH]s1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
O=C1COC2CS(=O)(=O)C12 | O=C1COC2CS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=C1COC2CS(=O)(=O)C12 | 162.166 | 32.3218 | -1.2487 | 4 | 0 | 16 | 60.44 |
CNC1C(C)COS1(=O)=O | CNC1C(C)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCO1 | 165.214 | 36.8835 | -0.472 | 4 | 1 | 21 | 55.4 |
O=S1(=O)CC=C(N1)C1CO1 | O=S1(=O)CC=C(C2CO2)N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC=C(C2CO2)N1 | 161.182 | 34.7455 | -0.7979 | 3 | 1 | 17 | 58.7 |
ClC1=CNC(CN2CC2)=C1 | Clc1c[nH]c(CN2CC2)c1 | false | CC1CCC(CC2CC2)C1 | c1c[nH]c(CN2CC2)c1 | 156.616 | 41.0797 | 1.4837 | 1 | 1 | 19 | 18.8 |
N#CCCNC1=CN=NS1 | N#CCCNc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.198 | 38.6287 | 0.86368 | 5 | 1 | 16 | 61.6 |
CC1=NN(N=C1)S(C)(=O)=O | Cc1cnn(S(C)(=O)=O)n1 | false | CC1CCC(C(C)(C)C)C1 | c1cn[nH]n1 | 161.186 | 35.0008 | -0.60578 | 5 | 0 | 17 | 64.85 |
C=CC(=C)C1=NSC(=O)N1 | C=CC(=C)c1nsc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]cns1 | 154.194 | 41.9657 | 1.0306 | 3 | 1 | 16 | 45.75 |
O=S1(=O)OC2CCCC2=C1 | O=S1(=O)C=C2CCCC2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2CCCC2O1 | 160.194 | 35.7268 | 0.7828 | 3 | 0 | 18 | 43.37 |
C=C1COCS(=O)(=O)CO1 | C=C1COCS(=O)(=O)CO1 | true | CC1CCCC(C)(C)CC1 | C=C1COCS(=O)(=O)CO1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
CC1(C)NCC2=NSC=C12 | CC1(C)NCc2nscc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1CNC2 | 154.238 | 41.9797 | 1.4814 | 3 | 1 | 20 | 24.92 |
CC1=CC(O)C2=C1C=NS2 | CC1=CC(O)c2sncc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2cnsc2C1 | 153.206 | 40.7248 | 1.5934 | 3 | 1 | 17 | 33.12 |
COC(C#C)C1=NC=NS1 | C#CC(OC)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 154.194 | 38.492 | 0.8588 | 4 | 0 | 16 | 35.01 |
CC1=NC=C2N1NSC2=O | Cc1ncc2c(=O)s[nH]n12 | false | CC1CCC2C(C)CCC12 | O=c1s[nH]n2cncc12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
OC12CC(C1)C1=C2SN=N1 | OC12CC(C1)c1nnsc12 | false | CC12CC(C1)C1CCCC12 | C1C2CC1c1snnc12 | 154.194 | 35.7808 | 0.6167 | 4 | 1 | 16 | 46.01 |
O=S1(=O)CCC1NC1CC1 | O=S1(=O)CCC1NC1CC1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)CCC1NC1CC1 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
N#CCCCC1=NC=NS1 | N#CCCCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 153.21 | 38.46 | 1.38438 | 4 | 0 | 17 | 49.57 |
CC1OC=C(O1)S(C)(=O)=O | CC1OC=C(S(C)(=O)=O)O1 | false | CC1CCC(C(C)(C)C)C1 | C1=COCO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
C=CC1=NC2=C(OC=N2)S1 | C=Cc1nc2ncoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2ncsc2o1 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
CC1CNC2=C1N=C(N)S2 | CC1CNc2sc(N)nc21 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)NCC2 | 155.226 | 43.4311 | 1.2543 | 4 | 2 | 19 | 50.94 |
N#CC1CN=C2SNC=C12 | N#CC1CN=C2SNC=C21 | false | CCC1CCC2CCCC12 | C1=C2CCN=C2SN1 | 151.194 | 40.2147 | 0.67358 | 4 | 1 | 15 | 48.18 |
ClC1=CC(=N)ON=C1C=C | C=Cc1noc(=N)cc1Cl | false | CCC1CCC(C)CC1C | N=c1cccno1 | 156.572 | 37.4587 | 1.45047 | 3 | 1 | 15 | 49.88 |
OS(=O)(=O)C=CCCC=O | O=CCCC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.182 | 35.9866 | 0.367 | 3 | 1 | 18 | 71.44 |
|
OC12CC1CS(=O)(=O)C=C2 | O=S1(=O)C=CC2(O)CC2C1 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)C=CC2CC2C1 | 160.194 | 35.9836 | -0.3205 | 3 | 1 | 18 | 54.37 |
CCCC=CC1=NSN=C1 | CCCC=Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 154.238 | 43.851 | 2.3514 | 3 | 0 | 20 | 25.78 |
ON=CC1=NSC(C=C)=C1 | C=Cc1cc(C=NO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.194 | 41.5855 | 1.5942 | 4 | 1 | 16 | 45.48 |
CS(=O)(=O)C1C=CC2OC12 | CS(=O)(=O)C1C=CC2OC21 | false | CC(C)(C)C1CCC2CC21 | C1=CC2OC2C1 | 160.194 | 36.4328 | -0.2632 | 3 | 0 | 18 | 46.67 |
CC1=C(O)OC2=C1SC=N2 | Cc1c(O)oc2ncsc12 | false | CC1CC2CCCC2C1C | c1cc2scnc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
CC1N=C(N)S(=O)(=O)C1C | CC1N=C(N)S(=O)(=O)C1C | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)C=NCC1 | 162.214 | 39.4662 | -0.4935 | 4 | 1 | 20 | 72.52 |
CCCC(O)CNC(N)=S | CCCC(O)CNC(N)=S | true | CCCC(C)CCC(C)C | 162.258 | 45.7029 | -0.0194 | 2 | 3 | 24 | 58.28 |
|
OCC1=CC2=C(N1)N=CS2 | OCc1cc2scnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2[nH]1 | 154.194 | 39.8935 | 1.1167 | 3 | 2 | 16 | 48.91 |
CC(O)(CS(C)(=O)=O)C#C | C#CC(C)(O)CS(C)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 162.21 | 39.1676 | -0.5848 | 3 | 1 | 20 | 54.37 |
|
CC(NC(=S)NN)C1CO1 | CC(NC(=S)NN)C1CO1 | true | CCC(C)CC(C)C1CC1 | C1CO1 | 161.23 | 42.2588 | -0.8885 | 3 | 3 | 21 | 62.61 |
CC=CC1=NC(=CS1)C#N | CC=Cc1nc(C#N)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
CC1C2OS(=O)(=O)C=CC12 | CC1C2C=CS(=O)(=O)OC12 | false | CC1C2CCC(C)(C)CC12 | O=S1(=O)C=CC2CC2O1 | 160.194 | 35.5868 | 0.4946 | 3 | 0 | 18 | 43.37 |
COCC1=C(N)C=C(O)S1 | COCc1sc(O)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 159.21 | 41.1092 | 1.1823 | 4 | 2 | 19 | 55.48 |
ONC(=S)NC=CC1CC1 | ONC(=S)NC=CC1CC1 | true | CCC(C)CCCC1CC1 | C1CC1 | 158.226 | 42.5199 | 0.7634 | 2 | 3 | 20 | 44.29 |
CCC1C(O)C1NC(N)=S | CCC1C(O)C1NC(N)=S | true | CCC1C(C)C1CC(C)C | C1CC1 | 160.242 | 43.4969 | -0.4111 | 2 | 3 | 22 | 58.28 |
NC(=S)N1C=C(N)C(Cl)=C1 | NC(=S)n1cc(N)c(Cl)c1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 175.644 | 46.0378 | 0.8154 | 3 | 2 | 16 | 56.97 |
CN(N=C)S(=O)(=O)CCN | C=NN(C)S(=O)(=O)CCN | false | CCCC(C)(C)C(C)CC | 165.218 | 40.1532 | -1.1777 | 4 | 1 | 21 | 75.76 |
|
CC#CC1=C(C)SC(=O)N1 | CC#Cc1[nH]c(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 153.206 | 42.2287 | 1.11622 | 2 | 1 | 17 | 32.86 |
O=S1(=O)NNCC11CCO1 | O=S1(=O)NNCC12CCO2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)NNCC12CCO2 | 164.186 | 33.3582 | -1.4594 | 4 | 2 | 18 | 67.43 |
CCC1CC2=C(N1)C=NS2 | CCC1Cc2sncc2N1 | false | CCC1CC2CCCC2C1 | c1nsc2c1NCC2 | 154.238 | 43.5197 | 1.8897 | 3 | 1 | 20 | 24.92 |
CCC(C=C)=CNC(N)=S | C=CC(=CNC(N)=S)CC | false | CCC(CC)CCC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 |
|
NC1CNC2=C1SC(O)=C2 | NC1CNc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCN2 | 156.21 | 41.4019 | 0.879 | 4 | 3 | 18 | 58.28 |
C=CCC1=CSC=C1C#N | C=CCc1cscc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 149.218 | 42.935 | 2.34828 | 2 | 0 | 17 | 23.79 |
O=C1NN=CC2=C1N=CS2 | O=c1[nH]ncc2scnc12 | false | CC1CCCC2CCCC12 | O=c1[nH]ncc2scnc12 | 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
O=CC12OC(C=C1)S2(=O)=O | O=CC12C=CC(O1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2C=CC1O2 | 160.15 | 31.7278 | -0.7775 | 4 | 0 | 14 | 60.44 |
CC1CN2C1=C(Cl)C=C2O | CC1Cn2c(O)cc(Cl)c21 | false | CC1CC(C)C2C(C)CC12 | c1cc2n(c1)CC2 | 157.6 | 39.5218 | 1.9642 | 2 | 1 | 18 | 25.16 |
O=C1NS(=O)(=O)N2CCC12 | O=C1NS(=O)(=O)N2CCC12 | true | CC1CC(C)(C)C2CCC12 | O=C1NS(=O)(=O)N2CCC12 | 162.17 | 32.1735 | -1.5647 | 3 | 1 | 16 | 66.48 |
CC(C)=C1OS(=O)(=O)C=C1 | CC(C)=C1C=CS(=O)(=O)O1 | false | CC(C)C1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)O1 | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
CC(CNN=C)S(O)(=O)=O | C=NNCC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.202 | 38.5623 | -0.5321 | 4 | 2 | 20 | 78.76 |
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