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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CCNCS(=O)(=O)C=C | C=CCNCS(=O)(=O)C=C | true | CCCCCC(C)(C)CC | 161.226 | 42.1835 | 0.2778 | 3 | 1 | 21 | 46.17 |
|
CC(C)(C#N)C1=CSC=C1 | CC(C)(C#N)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 151.234 | 42.958 | 2.54928 | 2 | 0 | 19 | 23.79 |
CC1=CC2=C(CC(=O)C2)S1 | Cc1cc2c(s1)CC(=O)C2 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2ccsc2C1 | 152.218 | 41.471 | 1.72422 | 2 | 0 | 18 | 17.07 |
OCC#CS(=O)(=O)NC=N | N=CNS(=O)(=O)C#CCO | false | CCCCC(C)(C)CCC | 162.17 | 35.701 | -1.53393 | 4 | 3 | 16 | 90.25 |
|
CON1C(C)CN(N)C1=S | CON1C(=S)N(N)CC1C | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 161.23 | 41.8014 | -0.2875 | 3 | 1 | 21 | 41.73 |
NC1=CC(C#N)=C(S1)C=C | C=Cc1sc(N)cc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 150.206 | 43.5374 | 1.84498 | 3 | 1 | 16 | 49.81 |
CC1CC(=C)CNC(=S)N1 | C=C1CNC(=S)NC(C)C1 | false | CC1CCC(C)CC(C)C1 | C=C1CCNC(=S)NC1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CCC(=O)OC1=NSC=C1 | CCC(=O)Oc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.194 | 38.04 | 1.4585 | 4 | 0 | 17 | 39.19 |
CC1CNC(=S)N(C1)C=O | CC1CNC(=S)N(C=O)C1 | false | CCC1CC(C)CCC1C | S=C1NCCCN1 | 158.226 | 42.5347 | -0.031 | 2 | 1 | 20 | 32.34 |
NCCC1=CC(C=C)=NS1 | C=Cc1cc(CCN)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.238 | 44.9634 | 1.2873 | 3 | 1 | 20 | 38.91 |
COC1=CC2=C(N1)SC=N2 | COc1cc2ncsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2[nH]1 | 154.194 | 40.5227 | 1.633 | 3 | 1 | 16 | 37.91 |
OC1CCOS(=O)(=O)CC1 | O=S1(=O)CCC(O)CCO1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCCCO1 | 166.198 | 34.9796 | -0.5125 | 4 | 1 | 20 | 63.6 |
NC12CC1NC(=S)NOC2 | NC12CONC(=S)NC1C2 | false | CC1CCCC2(C)CC2C1 | S=C1NOCC2CC2N1 | 159.214 | 40.1448 | -1.1345 | 3 | 3 | 19 | 59.31 |
OC=C1C=CS(=O)(=O)N=N1 | O=S1(=O)C=CC(=CO)N=N1 | false | CCC1CCC(C)(C)CC1 | C=C1C=CS(=O)(=O)N=N1 | 160.154 | 33.6276 | 0.6951 | 4 | 1 | 14 | 79.09 |
CCCN1OC(=O)C(Cl)=C1 | CCCn1cc(Cl)c(=O)o1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]o1 | 161.588 | 38.269 | 1.5047 | 3 | 0 | 18 | 35.14 |
CN(N(C=C)C=O)C(N)=S | C=CN(C=O)N(C)C(N)=S | false | CCC(CC)C(C)C(C)C | 159.214 | 42.6484 | -0.3213 | 2 | 1 | 19 | 49.57 |
|
CC1CS(=O)(=O)C1(C)CO | CC1CS(=O)(=O)C1(C)CO | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCC1 | 164.226 | 38.4416 | -0.1981 | 3 | 1 | 22 | 54.37 |
OCC1=NSC2=C1CC=C2 | OCc1nsc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 153.206 | 40.7748 | 1.2047 | 3 | 1 | 17 | 33.12 |
NN1C2CC2CNS1(=O)=O | NN1C2CC2CNS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)NCC2CC2N1 | 163.202 | 34.8439 | -1.6014 | 3 | 2 | 19 | 75.43 |
NN=CC1NS(=O)(=O)C=C1 | NN=CC1C=CS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 161.186 | 37.6629 | -1.2538 | 4 | 2 | 17 | 84.55 |
CCNCC(C)S(C)(=O)=O | CCNCC(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.258 | 42.8495 | 0.029 | 3 | 1 | 25 | 46.17 |
|
CCCC1=CC(CN)=NS1 | CCCc1cc(CN)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 156.254 | 44.0004 | 1.5543 | 3 | 1 | 22 | 38.91 |
C1COC(C1)C1=CSN=N1 | c1snnc1C1CCCO1 | false | C1CCC(C2CCCC2)C1 | c1snnc1C1CCCO1 | 156.21 | 37.836 | 1.3896 | 4 | 0 | 18 | 35.01 |
CCC(N)=C(C)S(N)(=O)=O | CCC(N)=C(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 164.23 | 40.2856 | -0.1249 | 3 | 2 | 22 | 86.18 |
|
CC1(O)CC=CCS1(=O)=O | CC1(O)CC=CCS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CC=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CN=C1SC(C)=CN1C=O | CN=c1sc(C)cn1C=O | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 156.21 | 40.6815 | 0.42682 | 4 | 0 | 18 | 34.36 |
O=C1SC=NN1CC1CN1 | O=c1scnn1CC1CN1 | false | CC1CCCC1CC1CC1 | O=c1scnn1CC1CN1 | 157.198 | 38.1647 | -0.7234 | 5 | 1 | 17 | 56.83 |
NC1=NSC2=C1C1CC1O2 | Nc1nsc2c1C1CC1O2 | false | CC1CCC2CC3CC3C12 | c1nsc2c1C1CC1O2 | 154.194 | 38.3004 | 0.9736 | 4 | 1 | 16 | 48.14 |
CC1=C(N)C=C(Cl)C(=O)N1 | Cc1[nH]c(=O)c(Cl)cc1N | false | CC1CC(C)C(C)CC1C | O=c1cccc[nH]1 | 158.588 | 41.2221 | 0.91892 | 2 | 2 | 17 | 58.88 |
CC1(C)OC2=C(O1)C=NS2 | CC1(C)Oc2cnsc2O1 | false | CC1(C)CC2CCCC2C1 | c1nsc2c1OCO2 | 157.194 | 37.449 | 1.6504 | 4 | 0 | 17 | 31.35 |
CCC1(C)N(C)CS1(=O)=O | CCC1(C)N(C)CS1(=O)=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CNC1 | 163.242 | 40.2458 | 0.4303 | 3 | 0 | 23 | 37.38 |
CC=CCOC1=NSN=N1 | CC=CCOc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 157.198 | 38.013 | 0.888 | 5 | 0 | 17 | 47.9 |
CC12CC1C=NNS2(=O)=O | CC12CC1C=NNS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)NN=CC2CC21 | 160.198 | 37.0595 | -0.3162 | 3 | 1 | 18 | 58.53 |
CC1CC2=C(N=NS2)C1O | CC1Cc2snnc2C1O | false | CC1CC2CCCC2C1C | C1Cc2nnsc2C1 | 156.21 | 37.7368 | 0.7637 | 4 | 1 | 18 | 46.01 |
O=CC=NN=C1NC=CS1 | O=CC=NN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 155.182 | 38.7887 | 0.1616 | 4 | 1 | 15 | 57.58 |
CNC1=CSC2=C1CCN2 | CNc1csc2c1CCN2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)NCC2 | 154.238 | 46.0594 | 1.7578 | 3 | 2 | 20 | 24.06 |
CNC1=CSC(=N1)C(C)=C | C=C(C)c1nc(NC)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 154.238 | 46.3687 | 2.2179 | 3 | 1 | 20 | 24.92 |
C=COCOC1=CSN=C1 | C=COCOc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.194 | 38.891 | 1.6395 | 4 | 0 | 17 | 31.35 |
N#CC1C=CC2=C1N=NS2 | N#CC1C=Cc2snnc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 149.178 | 37.297 | 1.17208 | 4 | 0 | 13 | 49.57 |
CCS(=O)(=O)C1CCNC1 | CCS(=O)(=O)C1CCNC1 | true | CCC(C)(C)C1CCCC1 | C1CCNC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
N=CN1CC2=C(C1)N=CS2 | N=CN1Cc2ncsc2C1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CNC2 | 153.21 | 40.1447 | 1.06577 | 3 | 1 | 17 | 39.98 |
CC1CC1C(=O)NC(N)=S | CC1CC1C(=O)NC(N)=S | true | CC(C)CC(C)C1CC1C | C1CC1 | 158.226 | 42.1991 | 0.0022 | 2 | 2 | 20 | 55.12 |
CC=CC1=C2CCC2=NS1 | CC=Cc1snc2c1CC2 | false | CCCC1CCC2CCC12 | c1snc2c1CC2 | 151.234 | 44.23 | 2.2748 | 2 | 0 | 19 | 12.89 |
C=CC1=C(NC=N)N=CS1 | C=Cc1scnc1NC=N | false | CCCC1CCCC1CC | c1cscn1 | 153.21 | 44.6114 | 1.80507 | 3 | 2 | 17 | 48.77 |
CC1C=NN(C)C(=S)N1O | CC1C=NN(C)C(=S)N1O | true | CC1CCC(C)C(C)C1C | S=C1NCC=NN1 | 159.214 | 41.9405 | 0.2822 | 3 | 1 | 19 | 39.07 |
CC#CC1=C(Cl)C=C(C)O1 | CC#Cc1oc(C)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 154.596 | 41.007 | 2.61282 | 1 | 0 | 17 | 13.14 |
CCOC1=CC=C(S1)C=C | C=Cc1ccc(OCC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.234 | 45.579 | 2.7898 | 2 | 0 | 20 | 9.23 |
CNC(C)(C)C1=NN=CS1 | CNC(C)(C)c1nncs1 | false | CCC(C)(C)C1CCCC1 | c1nncs1 | 157.242 | 41.9947 | 0.9926 | 4 | 1 | 21 | 37.81 |
NC(=N)C(O)C1=NC=CS1 | N=C(N)C(O)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 157.198 | 38.9879 | 0.11247 | 4 | 3 | 17 | 82.99 |
CS(=O)(=O)C1=CCN=C1N | CS(=O)(=O)C1=CCN=C1N | true | CC1CCCC1C(C)(C)C | C1=CCN=C1 | 160.198 | 39.4162 | -0.7143 | 4 | 1 | 18 | 72.52 |
O=S1(=O)CCC(=CO1)C#C | C#CC1=COS(=O)(=O)CC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCC=CO1 | 158.178 | 36.4048 | 0.2536 | 3 | 0 | 16 | 43.37 |
CN(C)S(=O)(=O)C(O)C=C | C=CC(O)S(=O)(=O)N(C)C | false | CCC(C)C(C)(C)C(C)C | 165.214 | 38.8106 | -0.6178 | 3 | 1 | 21 | 57.61 |
|
CN1CCC1S(=O)(=O)C#N | CN1CCC1S(=O)(=O)C#N | true | CCC(C)(C)C1CCC1C | C1CNC1 | 160.198 | 35.5678 | -0.45612 | 4 | 0 | 18 | 61.17 |
C=CN1CC=CCS1(=O)=O | C=CN1CC=CCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 159.21 | 39.8298 | 0.3315 | 2 | 0 | 19 | 37.38 |
CC1=C2CCNN2C(=N)S1 | Cc1sc(=N)n2c1CCN2 | false | CC1CC(C)C2CCCC12 | N=c1scc2n1NCC2 | 155.226 | 40.8324 | 0.43709 | 4 | 2 | 19 | 40.81 |
CC=C(CCO)S(O)(=O)=O | CC=C(CCO)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.198 | 37.0084 | 0.1604 | 3 | 2 | 20 | 74.6 |
|
CN1C(CCNC1=S)C#C | C#CC1CCNC(=S)N1C | false | CCC1CCCC(C)C1C | S=C1NCCCN1 | 154.238 | 45.6017 | 0.1982 | 1 | 1 | 20 | 15.27 |
CC(C)OC1=C(C)N=NS1 | Cc1nnsc1OC(C)C | false | CC(C)CC1CCCC1C | c1csnn1 | 158.226 | 40.41 | 1.63372 | 4 | 0 | 20 | 35.01 |
ClC1=CN2C=CCN2C1=O | O=c1c(Cl)cn2n1CC=C2 | false | CC1CC2CCCC2C1C | O=c1ccn2n1CC=C2 | 156.572 | 39.032 | 0.7875 | 3 | 0 | 15 | 26.93 |
CCN(C(C)C)S(C)(=O)=O | CCN(C(C)C)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 165.258 | 42.3598 | 0.6763 | 2 | 0 | 25 | 37.38 |
|
O=S(=O)(C#C)N1C=NC=N1 | C#CS(=O)(=O)n1cncn1 | false | CCC(C)(C)C1CCCC1 | c1nc[nH]n1 | 157.154 | 33.1728 | -0.9533 | 5 | 0 | 13 | 64.85 |
C=CCNC1=CNSC1=N | C=CCNc1c[nH]sc1=N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 155.226 | 43.2111 | 1.15357 | 3 | 3 | 19 | 51.67 |
CNC1CC1(C)S(C)(=O)=O | CNC1CC1(C)S(C)(=O)=O | true | CCC1CC1(C)C(C)(C)C | C1CC1 | 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 46.17 |
NC1=C(N)C2=C(O1)SN=C2 | Nc1oc2sncc2c1N | false | CC1CC2CCCC2C1C | c1cc2cnsc2o1 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
CC1=C2NC(=N)SC2=CS1 | Cc1scc2sc(=N)[nH]c12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2cscc2s1 | 170.262 | 44.6444 | 2.07879 | 3 | 2 | 16 | 39.64 |
CC(C)(C)CS(=O)(=O)C=C | C=CS(=O)(=O)CC(C)(C)C | false | CCC(C)(C)CC(C)(C)C | 162.254 | 43.4388 | 1.5908 | 2 | 0 | 24 | 34.14 |
|
O=CCCCC1=NSC=C1 | O=CCCCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 41.116 | 1.6647 | 3 | 0 | 19 | 29.96 |
O=C1NC2CC1NS2(=O)=O | O=C1NC2CC1NS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=C1NC2CC1NS2(=O)=O | 162.17 | 32.3912 | -1.866 | 3 | 2 | 16 | 75.27 |
S=C1NCC2(CNC2)CN1 | S=C1NCC2(CNC2)CN1 | true | CC1CCC2(CCC2)CC1 | S=C1NCC2(CNC2)CN1 | 157.242 | 43.9061 | -0.9463 | 2 | 3 | 21 | 36.09 |
NN1C=CC2(CC2)S1(=O)=O | NN1C=CC2(CC2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)NC=CC12CC2 | 160.198 | 36.0512 | -0.4482 | 3 | 1 | 18 | 63.4 |
C=NN1CC2NC2S1(=O)=O | C=NN1CC2NC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NCC2NC21 | 161.186 | 35.8865 | -1.4547 | 4 | 1 | 17 | 71.68 |
CCCC(=C)C1=CSN=C1 | C=C(CCC)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
CC(C)=CC1=C(O)SC=C1 | CC(C)=Cc1ccsc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 154.234 | 45.3088 | 2.8769 | 2 | 1 | 20 | 20.23 |
CC1OCCC2=C1SC=N2 | CC1OCCc2ncsc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)COCC2 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 22.12 |
CC(=C)N1C=CC(Cl)=C1O | C=C(C)n1ccc(Cl)c1O | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 157.6 | 42.1108 | 2.3377 | 2 | 1 | 18 | 25.16 |
CC#CC1=CC(Cl)=C(O)O1 | CC#Cc1cc(Cl)c(O)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 156.568 | 37.9348 | 2.01 | 2 | 1 | 15 | 33.37 |
O=C1SC=C2C=NC=CN12 | O=c1scc2cnccn12 | false | CC1CCC2CCCCC12 | O=c1scc2cnccn12 | 152.178 | 39.339 | 0.756 | 4 | 0 | 14 | 34.37 |
CCC1=C(Cl)C(Cl)=CN1C | CCc1c(Cl)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 178.062 | 44.811 | 2.8943 | 1 | 0 | 19 | 4.93 |
CS(=O)(=O)C1CN2CC1C2 | CS(=O)(=O)C1CN2CC1C2 | true | CC(C)(C)C1CC2CC1C2 | C1CN2CC1C2 | 161.226 | 38.5618 | -0.655 | 3 | 0 | 21 | 37.38 |
CC(=O)C1=C(N)SC=C1C | CC(=O)c1c(C)csc1N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 155.222 | 43.4729 | 1.84132 | 3 | 1 | 19 | 43.09 |
CC1=CC=C2SNC(=N)N12 | Cc1ccc2s[nH]c(=N)n12 | false | CC1CCC2CCC(C)C12 | N=c1[nH]sc2cccn12 | 153.21 | 40.2164 | 1.11679 | 3 | 2 | 17 | 44.05 |
NS(=O)(=O)NCC#CC#N | N#CC#CCNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 159.17 | 34.4989 | -1.69352 | 3 | 2 | 15 | 95.98 |
|
N=C1NC2=C(CO1)C=CS2 | N=C1Nc2sccc2CO1 | false | CC1CCC2CCCC2C1 | N=C1Nc2sccc2CO1 | 154.194 | 40.4574 | 1.62497 | 3 | 2 | 16 | 45.11 |
CN1SC(=O)C(=N1)N1CC1 | Cn1nc(N2CC2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1s[nH]nc1N1CC1 | 157.198 | 39.568 | -0.3382 | 5 | 0 | 17 | 37.9 |
CC12CC1N=C1C=CSN21 | CC12CC1N=C1C=CSN12 | false | CC12CC1CC1CCCC12 | C1=CC2=NC3CC3N2S1 | 152.222 | 42.815 | 1.407 | 3 | 0 | 18 | 15.6 |
CC(C)N1C=C(O)SC1=N | CC(C)n1cc(O)sc1=N | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 158.226 | 40.2135 | 1.31557 | 4 | 2 | 20 | 49.01 |
CCC(=C)NS(=O)(=O)C#N | C=C(CC)NS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 160.198 | 37.0995 | 0.31058 | 3 | 1 | 18 | 69.96 |
|
CC1CCC=C1NC(N)=S | CC1CCC=C1NC(N)=S | true | CC(C)CC1CCCC1C | C1=CCCC1 | 156.254 | 46.4021 | 1.1334 | 1 | 2 | 22 | 38.05 |
COC1C(OS1(=O)=O)C=C | C=CC1OS(=O)(=O)C1OC | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 164.182 | 34.7868 | -0.1265 | 4 | 0 | 18 | 52.6 |
CC(=C)C1=CC(Cl)=C(O)O1 | C=C(C)c1cc(Cl)c(O)o1 | false | CC(C)C1CC(C)C(C)C1 | c1ccoc1 | 158.584 | 40.0908 | 2.6717 | 2 | 1 | 17 | 33.37 |
CCC1=CC(C)=C(Cl)C=N1 | CCc1cc(C)c(Cl)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 155.628 | 43.362 | 2.60582 | 1 | 0 | 20 | 12.89 |
NCCCCC1=NC=NS1 | NCCCCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.242 | 41.9014 | 0.8195 | 4 | 1 | 21 | 51.8 |
CC(=O)CC1=CNSC1=N | CC(=O)Cc1c[nH]sc1=N | false | CC(C)CC1CCCC1C | N=c1cc[nH]s1 | 156.21 | 38.9094 | 0.68717 | 3 | 2 | 18 | 56.71 |
NC1CC2CNC(=S)NC12 | NC1CC2CNC(=S)NC12 | true | CC1CCC2CC(C)C2C1 | S=C1NCC2CCC2N1 | 157.242 | 43.6068 | -0.8201 | 2 | 3 | 21 | 50.08 |
N1N=NC=C1C1=CC=CS1 | c1csc(-c2cnn[nH]2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2cnn[nH]2)c1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
O=S1(=O)CC2CC=CC2C1 | O=S1(=O)CC2C=CCC2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2C=CCC2C1 | 158.222 | 39.3908 | 0.6071 | 2 | 0 | 20 | 34.14 |
CC1OC2=C(SN=N2)C1N | CC1Oc2nnsc2C1N | false | CC1CC2CCCC2C1C | C1Cc2snnc2O1 | 157.198 | 36.9274 | 0.3188 | 5 | 1 | 17 | 61.03 |
CC1=C(SC=C1C#N)C#N | Cc1c(C#N)csc1C#N | false | CCC1CCC(CC)C1C | c1ccsc1 | 148.19 | 38.486 | 1.79988 | 3 | 0 | 14 | 47.58 |
CNS(=O)(=O)C(C)(N)CO | CNS(=O)(=O)C(C)(N)CO | true | CCC(C)(C)C(C)(C)CC | 168.218 | 37.6577 | -1.7972 | 4 | 3 | 22 | 92.42 |
|
OC1COCS(=O)(=O)C1=C | C=C1C(O)COCS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CCOCS1(=O)=O | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
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