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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC1CS(=O)(=O)NO | CC1CC1CS(=O)(=O)NO | true | CCC(C)(C)CC1CC1C | C1CC1 | 165.214 | 35.98 | -0.049 | 3 | 2 | 21 | 66.4 |
CN1CC2CCC2S1(=O)=O | CN1CC2CCC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)NCC2CCC21 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.38 |
CC12CONS(=O)(=O)C1N2 | CC12CONS(=O)(=O)C1N2 | true | CC1(C)CCCC2(C)CC12 | O=S1(=O)NOCC2NC21 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 77.34 |
CN1CCCONS1(=O)=O | CN1CCCONS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NCCCON1 | 166.202 | 35.2545 | -0.9121 | 3 | 1 | 20 | 58.64 |
C=C(C#N)C1CS(=O)(=O)C1 | C=C(C#N)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 157.194 | 36.8968 | 0.11078 | 3 | 0 | 17 | 57.93 |
ON=C1CCS(=O)(=O)CC1 | O=S1(=O)CCC(=NO)CC1 | false | CCC1CCC(C)(C)CC1 | N=C1CCS(=O)(=O)CC1 | 163.198 | 37.1093 | 0.0252 | 4 | 1 | 19 | 66.73 |
CC1N(C)C(=N)OS1(=O)=O | CC1N(C)C(=N)OS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | N=C1NCS(=O)(=O)O1 | 164.186 | 34.9565 | -0.44103 | 4 | 1 | 18 | 70.46 |
CC=C(C)NS(=O)(=O)NO | CC=C(C)NS(=O)(=O)NO | true | CCC(C)CC(C)(C)CC | 166.202 | 36.4087 | -0.2767 | 3 | 3 | 20 | 78.43 |
|
CC1=C(OC2CC2)C=CS1 | Cc1sccc1OC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(OC2CC2)cs1 | 154.234 | 42.706 | 2.59772 | 2 | 0 | 20 | 9.23 |
CC1(C)CCC1S(N)(=O)=O | CC1(C)CCC1S(N)(=O)=O | true | CC(C)(C)C1CCC1(C)C | C1CCC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
CNN1N=CC=C(Cl)C1=O | CNn1nccc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1cccn[nH]1 | 159.576 | 38.7917 | 0.07 | 4 | 1 | 16 | 46.92 |
OC1C=COS(=O)(=O)C1=C | C=C1C(O)C=COS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CC=COS1(=O)=O | 162.166 | 34.2916 | -0.2653 | 4 | 1 | 16 | 63.6 |
O=CC=COC1=CSC=N1 | O=CC=COc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.178 | 37.946 | 1.2345 | 4 | 0 | 15 | 39.19 |
COCC1=CC=C(Cl)C=C1 | COCc1ccc(Cl)cc1 | false | CCCC1CCC(C)CC1 | c1ccccc1 | 156.612 | 42.165 | 2.4864 | 1 | 0 | 19 | 9.23 |
CC#CC1=CNC(S1)=NO | CC#Cc1c[nH]c(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 154.194 | 38.5712 | 0.7375 | 3 | 2 | 16 | 48.38 |
ClC1=CSC(CC2CN2)=C1 | Clc1csc(CC2CN2)c1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CN2)c1 | 173.668 | 44.8237 | 1.9158 | 2 | 1 | 18 | 21.94 |
CC12NC1CONS2(=O)=O | CC12NC1CONS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)NOCC2NC21 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 77.34 |
CC(C)=NNCS(O)(=O)=O | CC(C)=NNCS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 166.202 | 38.3343 | -0.1829 | 4 | 2 | 20 | 78.76 |
|
CC1=CN=C(C=C)C=C1Cl | C=Cc1cc(Cl)c(C)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
CC1=C(SN=N1)C=CC#C | C#CC=Cc1snnc1C | false | CCCCC1CCCC1C | c1csnn1 | 150.206 | 42.513 | 1.49292 | 3 | 0 | 16 | 25.78 |
CNN(C1CC1O)C(N)=S | CNN(C(N)=S)C1CC1O | false | CCC(C(C)C)C1CC1C | C1CC1 | 161.23 | 42.0959 | -1.2004 | 3 | 3 | 21 | 61.52 |
CC1=C(Cl)C=NC=C1C=C | C=Cc1cncc(Cl)c1C | false | CCC1CCCC(C)C1C | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
CC(N)C1=CSC(O)=C1C | Cc1c(C(C)N)csc1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.238 | 43.3232 | 1.78182 | 3 | 2 | 21 | 46.25 |
CC(O)C(C)=NNC(N)=S | CC(=NNC(N)=S)C(C)O | false | CC(C)CCC(C)C(C)C | 161.23 | 44.7109 | -0.4237 | 3 | 3 | 21 | 70.64 |
|
NC=C1CC(=C)NS1(=O)=O | C=C1CC(=CN)S(=O)(=O)N1 | false | CCC1CC(C)CC1(C)C | C=C1CC(=C)S(=O)(=O)N1 | 160.198 | 38.0829 | -0.3767 | 3 | 2 | 18 | 72.19 |
CC1=C(C=C)C(CO)=CS1 | C=Cc1c(CO)csc1C | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.234 | 45.0698 | 2.19182 | 2 | 1 | 20 | 20.23 |
CC#CC=CN(N)C(N)=S | CC#CC=CN(N)C(N)=S | true | CCCCCC(C)C(C)C | 155.226 | 45.4018 | -0.0573 | 2 | 2 | 19 | 55.28 |
|
NCCC1=CC=CC(Cl)=C1 | NCCc1cccc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccccc1 | 155.628 | 44.2104 | 1.8412 | 1 | 1 | 20 | 26.02 |
CC1=C(N)C(=NS1)C1CN1 | Cc1snc(C2CN2)c1N | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)ns1 | 155.226 | 42.0071 | 0.67802 | 4 | 2 | 19 | 60.85 |
COC1=C(O)SN=C1C#C | C#Cc1nsc(O)c1OC | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.178 | 38.2658 | 0.8386 | 4 | 1 | 15 | 42.35 |
CC1=CN=NC(CO)=C1Cl | Cc1cnnc(CO)c1Cl | false | CCC1CCCC(C)C1C | c1ccnnc1 | 158.588 | 37.7018 | 0.93072 | 3 | 1 | 17 | 46.01 |
CN(C)C(=S)N(N)C(C)=C | C=C(C)N(N)C(=S)N(C)C | false | CC(C)C(C)C(C)C(C)C | 159.258 | 47.1254 | 0.5422 | 2 | 1 | 23 | 32.5 |
|
CC1CC(=O)CN1C(N)=S | CC1CC(=O)CN1C(N)=S | true | CC1CC(C)C(C(C)C)C1 | O=C1CCNC1 | 158.226 | 42.5774 | -0.1067 | 2 | 1 | 20 | 46.33 |
COC(C)C1=C(O)SC=N1 | COC(C)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 159.21 | 39.2028 | 1.5561 | 4 | 1 | 19 | 42.35 |
CC1=CN2NC(=O)N=C2S1 | Cc1cn2[nH]c(=O)nc2s1 | false | CC1CC2CC(C)CC2C1 | O=c1nc2sccn2[nH]1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
NCC(=O)N1C=CSC1=N | N=c1sccn1C(=O)CN | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 157.198 | 37.8446 | -0.37203 | 5 | 2 | 17 | 71.87 |
CCC(=C)CC1=NSC=N1 | C=C(CC)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
COC1=CN(C)C(S1)=NN | COc1cn(C)c(=NN)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 39.5924 | -0.1304 | 5 | 1 | 19 | 52.54 |
CC1=C2C=CSN2N=C1N | Cc1c(N)nn2sccc12 | false | CC1CC2CCCC2C1C | c1cc2ccsn2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
C#CC1=NC=C(S1)C1CO1 | C#Cc1ncc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CO2)s1 | 151.19 | 38.742 | 1.1957 | 3 | 0 | 15 | 25.42 |
NC1=NSC2=C1C=CCO2 | Nc1nsc2c1C=CCO2 | false | CC1CCC2CCCCC12 | C1=Cc2cnsc2OC1 | 154.194 | 41.0554 | 1.1309 | 4 | 1 | 16 | 48.14 |
CC1=C(Cl)C=CN(O)C1=O | Cc1c(Cl)ccn(O)c1=O | false | CC1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 159.572 | 37.6335 | 1.04742 | 3 | 1 | 16 | 42.23 |
C1OC2C1NC1=C2C=CS1 | c1cc2c(s1)NC1COC21 | false | C1CC2CC3CCC3C2C1 | c1cc2c(s1)NC1COC21 | 153.206 | 40.4227 | 1.6135 | 3 | 1 | 17 | 21.26 |
COS(=O)(=O)C1CC=CC1 | COS(=O)(=O)C1CC=CC1 | true | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CNC(=S)N(CCN)C=O | CNC(=S)N(C=O)CCN | false | CCCC(CC)C(C)CC | 161.23 | 43.4821 | -1.0922 | 3 | 2 | 21 | 58.36 |
|
CC12OC(CS1(=O)=O)C2O | CC12OC(CS1(=O)=O)C2O | true | CC1C2CC(C)(C)C1(C)C2 | O=S1(=O)CC2CC1O2 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
CC(C1CCO1)S(O)(=O)=O | CC(C1CCO1)S(=O)(=O)O | false | CC(C1CCC1)C(C)(C)C | C1COC1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 63.6 |
O=S1(=O)CCC1(C#C)C#C | C#CC1(C#C)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 154.19 | 38.8008 | -0.1899 | 2 | 0 | 16 | 34.14 |
C=CS(=O)(=O)C1=CN=NN1 | C=CS(=O)(=O)c1cnn[nH]1 | false | CCC(C)(C)C1CCCC1 | c1c[nH]nn1 | 159.17 | 33.7655 | -0.2781 | 4 | 1 | 15 | 75.71 |
OCS(=O)(=O)CCN1CC1 | O=S(=O)(CO)CCN1CC1 | false | CCC(C)(C)CCC1CC1 | C1CN1 | 165.214 | 37.3126 | -1.3334 | 4 | 1 | 21 | 57.38 |
COCCN(C)C(=S)NN | COCCN(C)C(=S)NN | true | CCCCC(C)C(C)CC | 163.246 | 44.4271 | -0.6872 | 3 | 2 | 23 | 50.52 |
|
CN=CNOC1=CC=CS1 | CN=CNOc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.21 | 42.4987 | 1.2896 | 3 | 1 | 18 | 33.62 |
CC=NNS(=O)(=O)CCO | CC=NNS(=O)(=O)CCO | true | CCCCC(C)(C)CCC | 166.202 | 38.1743 | -1.0962 | 4 | 2 | 20 | 78.76 |
|
COC1=CC2=CSC=C2O1 | COc1cc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1cc2cscc2o1 | 154.19 | 40.643 | 2.5029 | 3 | 0 | 16 | 22.37 |
CC1(CCS(O)(=O)=O)CC1 | CC1(CCS(=O)(=O)O)CC1 | false | CC(C)(C)CCC1(C)CC1 | C1CC1 | 164.226 | 38.3736 | 1.0644 | 2 | 1 | 22 | 54.37 |
ClC1=C2C=CCN2OC1=O | O=c1on2c(c1Cl)C=CC2 | false | CC1CC2CCCC2C1C | O=c1cc2n(o1)CC=C2 | 157.556 | 37.012 | 1.1215 | 3 | 0 | 14 | 35.14 |
CCC1CS(=O)(=O)NC=C1 | CCC1C=CNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CN1 | 161.226 | 39.8435 | 0.4593 | 2 | 1 | 21 | 46.17 |
CC1=CC2NC1(C)S2(=O)=O | CC1=CC2NC1(C)S2(=O)=O | true | CC1CC2CC1(C)C2(C)C | O=S1(=O)C2C=CC1N2 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
CC(=C)C1=NN=C(CN)S1 | C=C(C)c1nnc(CN)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 155.226 | 42.5084 | 1.0299 | 4 | 1 | 19 | 51.8 |
CCC1=CN=C(CCO)S1 | CCc1cnc(CCO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.238 | 42.2818 | 1.2403 | 3 | 1 | 21 | 33.12 |
CNC1=C(CC#C)SC=C1 | C#CCc1sccc1NC | false | CCCC1CCCC1CC | c1ccsc1 | 151.234 | 46.4027 | 1.9655 | 2 | 1 | 19 | 12.03 |
CN1N=NC2=C(C)SC=C12 | Cc1scc2c1nnn2C | false | CC1CCC2C(C)CCC12 | c1scc2[nH]nnc12 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
ClC1=CC(=O)N(C=C)N=C1 | C=Cn1ncc(Cl)cc1=O | false | CCC1CCC(C)CC1C | O=c1cccn[nH]1 | 156.572 | 39.894 | 0.9972 | 3 | 0 | 15 | 34.89 |
O=S1(=O)OCC2=C1COC2 | O=S1(=O)OCC2=C1COC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2=C1COC2 | 162.166 | 32.7168 | -0.3693 | 4 | 0 | 16 | 52.6 |
CC1=C2CC(C#C)C2=CS1 | C#CC1Cc2c1csc2C | false | CCC1CC2C(C)CCC12 | c1scc2c1CC2 | 148.23 | 44.334 | 2.32942 | 1 | 0 | 18 | 0 |
CC1NS(=O)(=O)C(O)C1N | CC1NS(=O)(=O)C(O)C1N | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCN1 | 166.202 | 35.4997 | -2.0464 | 4 | 3 | 20 | 92.42 |
NC1(CCC1)C1=CC=CS1 | NC1(c2cccs2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1csc(C2CCC2)c1 | 153.25 | 44.0354 | 2.086 | 2 | 1 | 21 | 26.02 |
CC(C)(C)C(=O)S(C)(=O)=O | CC(C)(C)C(=O)S(C)(=O)=O | true | CC(C(C)(C)C)C(C)(C)C | 164.226 | 39.3058 | 0.6037 | 3 | 0 | 22 | 51.21 |
|
CC1=COC2=NSC(O)=C12 | Cc1coc2nsc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2csnc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
OCCC1N=CNS1(=O)=O | O=S1(=O)NC=NC1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)CN=CN1 | 164.186 | 36.0383 | -1.3438 | 4 | 2 | 18 | 78.76 |
O=C1C2CN2C2=C1N=NS2 | O=C1c2nnsc2N2CC12 | false | CC1C2CCCC2C2CC12 | O=C1c2nnsc2N2CC12 | 153.166 | 35.3735 | -0.077 | 5 | 0 | 13 | 45.86 |
CCC12CC(CO1)S2(=O)=O | CCC12CC(CO1)S2(=O)=O | true | CCC12CCC(C1)C2(C)C | O=S1(=O)C2COC1C2 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
ClC1=CSN2C=CCN=C12 | ClC1=CSN2C=CCN=C12 | true | CC1CCC2CCCCC12 | C1=CN2SC=CC2=NC1 | 172.64 | 44.808 | 1.9562 | 3 | 0 | 15 | 15.6 |
CONC(=S)NC(=N)C#C | C#CC(=N)NC(=S)NOC | false | CCCC(C)CC(C)CC | 157.198 | 42.4381 | -0.37763 | 3 | 3 | 17 | 57.14 |
|
COC1=NS(=O)(=O)C=C1C | COC1=NS(=O)(=O)C=C1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 161.182 | 37.1208 | 0.2785 | 3 | 0 | 17 | 55.73 |
OCC1=CC2=C(S1)C=CS2 | OCc1cc2sccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2s1 | 170.258 | 45.6248 | 2.4551 | 3 | 1 | 16 | 20.23 |
NS(=O)(=O)CC1(CN1)C=C | C=CC1(CS(N)(=O)=O)CN1 | false | CCC1(CC(C)(C)C)CC1 | C1CN1 | 162.214 | 38.9049 | -1.1971 | 3 | 2 | 20 | 82.1 |
CCC=CC1=NOC(=O)S1 | CCC=Cc1noc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1oncs1 | 157.194 | 39.975 | 1.5195 | 4 | 0 | 17 | 43.1 |
CCCCC1=C(C)N=NS1 | CCCCc1snnc1C | false | CCCCC1CCCC1C | c1csnn1 | 156.254 | 43.258 | 2.18912 | 3 | 0 | 22 | 25.78 |
NS(=O)(=O)CCC=CC=O | NS(=O)(=O)CCC=CC=O | true | CCCCCCC(C)(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 |
|
ON1N(C=C)C=C(Cl)C1=N | C=Cn1cc(Cl)c(=N)n1O | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 159.576 | 36.8582 | 0.76027 | 4 | 2 | 16 | 53.94 |
CC1CC11NC(=S)NC1=C | C=C1NC(=S)NC12CC2C | false | CC1CC(C)C2(C1)CC2C | C=C1NC(=S)NC12CC2 | 154.238 | 44.5214 | 0.7564 | 1 | 2 | 20 | 24.06 |
C=NN1C=CCNS1(=O)=O | C=NN1C=CCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NC=CCN1 | 161.186 | 37.4505 | -0.7343 | 3 | 1 | 17 | 61.77 |
C=C(CC=O)C1=NN=NS1 | C=C(CC=O)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 155.182 | 37.419 | 0.5353 | 5 | 0 | 15 | 55.74 |
C1CC(C=C1)C1=NSN=N1 | C1=CC(c2nnsn2)CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2nnsn2)CC1 | 153.21 | 38.819 | 1.3667 | 4 | 0 | 17 | 38.67 |
CC1=C(N)C(C=C)=C(C)S1 | C=Cc1c(C)sc(C)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 153.25 | 48.2964 | 2.59014 | 2 | 1 | 21 | 26.02 |
C=CC#CS(=O)(=O)CC=O | C=CC#CS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 158.178 | 37.8238 | -0.253 | 3 | 0 | 16 | 51.21 |
|
CS(=O)(=O)CCCOC=C | C=COCCCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 |
|
CCC=C(C)S(=O)(=O)NN | CCC=C(C)S(=O)(=O)NN | true | CCCC(C)C(C)(C)CC | 164.23 | 40.2909 | 0.0933 | 3 | 2 | 22 | 72.19 |
|
CNCC(=C)S(=O)(=O)NN | C=C(CNC)S(=O)(=O)NN | false | CCCC(C)C(C)(C)CC | 165.218 | 39.3096 | -1.4874 | 4 | 3 | 21 | 84.22 |
|
CC1OS(=O)(=O)NC1(C)C | CC1OS(=O)(=O)NC1(C)C | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)NCCO1 | 165.214 | 36.6815 | 0.0181 | 3 | 1 | 21 | 55.4 |
CCC1C=CC2=C1N=NS2 | CCC1C=Cc2snnc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 152.222 | 41.975 | 2.0585 | 3 | 0 | 18 | 25.78 |
COC1(CO)CCS1(=O)=O | COC1(CO)CCS1(=O)=O | true | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 166.198 | 35.2296 | -0.8601 | 4 | 1 | 20 | 63.6 |
O=CC1C2NCS(=O)(=O)C12 | O=CC1C2NCS(=O)(=O)C12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)CNC2CC21 | 161.182 | 34.0525 | -1.4722 | 4 | 1 | 17 | 63.24 |
CC(=O)OCC1=CN=CS1 | CC(=O)OCc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.194 | 37.584 | 1.2062 | 4 | 0 | 17 | 39.19 |
COC1=C(SC=N1)C(C)O | COc1ncsc1C(C)O | false | CCC1CCCC1C(C)C | c1cscn1 | 159.21 | 39.2998 | 1.205 | 4 | 1 | 19 | 42.35 |
CC1CC(C=C)S(=O)(=O)N1 | C=CC1CC(C)NS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 161.226 | 40.1195 | 0.2526 | 2 | 1 | 21 | 46.17 |
OCCN1CC=CNC1=S | OCCN1CC=CNC1=S | true | CCCC1CCCCC1C | S=C1NC=CCN1 | 158.226 | 43.5325 | -0.3175 | 2 | 2 | 20 | 35.5 |
NN1CC=C(NC1=S)C#C | C#CC1=CCN(N)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 153.21 | 43.5431 | -0.4327 | 2 | 2 | 17 | 41.29 |
CC(C)=CC1=CC=C(N)S1 | CC(C)=Cc1ccc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 153.25 | 48.0564 | 2.7535 | 2 | 1 | 21 | 26.02 |
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