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=CC1CS(=O)(=O)NC1=C | C=CC1CS(=O)(=O)NC1=C | true | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)N1 | 159.21 | 39.7495 | 0.2353 | 2 | 1 | 19 | 46.17 |
CN(C)C(=S)NCCCN | CN(C)C(=S)NCCCN | true | CCCCCC(C)C(C)C | 161.274 | 47.9591 | -0.2287 | 2 | 2 | 25 | 41.29 | |
CS(=O)(=O)C(=NN=C)C#N | C=NN=C(C#N)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 159.17 | 37.4408 | -0.43132 | 5 | 0 | 15 | 82.65 | |
C=CC(C=O)C1=NSC=C1 | C=CC(C=O)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 153.206 | 41.116 | 1.6116 | 3 | 0 | 17 | 29.96 |
ClC1=CN=CN(N=C)C1=O | C=Nn1cncc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1ccnc[nH]1 | 157.56 | 38.454 | 0.3604 | 4 | 0 | 14 | 47.25 |
CCN1SC(C=O)=NC1=N | CCn1sc(C=O)nc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 157.198 | 37.0202 | 0.25647 | 5 | 1 | 17 | 58.74 |
CN1C=CC2=C1C(N)=NS2 | Cn1ccc2snc(N)c21 | false | CC1CCC2CCC(C)C12 | c1cc2sncc2[nH]1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
CC(=C)C(=C)CNC(N)=S | C=C(C)C(=C)CNC(N)=S | false | CC(C)CCC(C)C(C)C | 156.254 | 48.7421 | 0.9519 | 1 | 2 | 22 | 38.05 | |
CCC(=CN)S(=O)(=O)C=O | CCC(=CN)S(=O)(=O)C=O | true | CCC(CC)C(C)(C)CC | 163.198 | 38.2317 | -0.1985 | 4 | 1 | 19 | 77.23 | |
C(OC1CC1)C1=CC=CS1 | c1csc(COC2CC2)c1 | false | C1CCC(CCC2CC2)C1 | c1csc(COC2CC2)c1 | 154.234 | 42.13 | 2.4271 | 2 | 0 | 20 | 9.23 |
CCCNC1=CSC(N)=C1 | CCCNc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.254 | 47.5121 | 2.1522 | 3 | 2 | 22 | 38.05 |
NC1C(N)C2=C(O)SN=C12 | NC1c2nsc(O)c2C1N | false | CC1CCC2C(C)C(C)C12 | c1snc2c1CC2 | 157.198 | 37.6356 | -0.1381 | 5 | 3 | 17 | 85.16 |
CC1=C(C=C(O)S1)C(N)=N | Cc1sc(O)cc1C(=N)N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.21 | 41.7369 | 1.04619 | 3 | 3 | 18 | 70.1 |
CN1C=C(C=C)C(Cl)=C1O | C=Cc1cn(C)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.6 | 42.1788 | 2.0271 | 2 | 1 | 18 | 25.16 |
CCC1CN(C)NS1(=O)=O | CCC1CN(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCNN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
O=S1(=O)CC(CCC#C)C1 | C#CCCC1CS(=O)(=O)C1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 158.222 | 40.2108 | 0.4444 | 2 | 0 | 20 | 34.14 |
ClC1=C(NC2CC2)OC=C1 | Clc1ccoc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1coc(NC2CC2)c1 | 157.6 | 40.3627 | 2.5073 | 2 | 1 | 18 | 25.17 |
CCOC1=CSC(NC)=C1 | CCOc1csc(NC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 45.0347 | 2.1885 | 3 | 1 | 21 | 21.26 |
NC1=C2C=CSC2=C(O)N1 | Nc1[nH]c(O)c2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2c[nH]cc2s1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
NCC1=C2SC=NC2=NO1 | NCc1onc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2nocc2s1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
CC1=C(Cl)C=C(NC=N)S1 | Cc1sc(NC=N)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 174.656 | 46.4724 | 2.72889 | 2 | 2 | 17 | 35.88 |
CC1=CS(=O)(=O)NN=CC1 | CC1=CS(=O)(=O)NN=CC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCC=NN1 | 160.198 | 38.9215 | 0.1991 | 3 | 1 | 18 | 58.53 |
CC1=C(CC=C)NC(=O)S1 | C=CCc1[nH]c(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 155.222 | 43.5777 | 1.47332 | 2 | 1 | 19 | 32.86 |
NCC1=CCC2=C1N=NS2 | NCC1=CCc2snnc21 | false | CCC1CCC2CCCC12 | C1=Cc2nnsc2C1 | 153.21 | 40.6444 | 0.4363 | 4 | 1 | 17 | 51.8 |
COC1=CSC(=N1)C(C)=C | C=C(C)c1nc(OC)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.222 | 43.374 | 2.1848 | 3 | 0 | 19 | 22.12 |
NC1CNCC2=C1SN=C2 | NC1CNCc2cnsc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CNCC2 | 155.226 | 40.7491 | 0.2461 | 4 | 2 | 19 | 50.94 |
CCCNC1=CSC=C1Cl | CCCNc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 175.684 | 48.1097 | 3.2234 | 2 | 1 | 20 | 12.03 |
CCS(=O)(=O)CC#CC#C | C#CC#CCS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 156.206 | 40.9368 | 0.0577 | 2 | 0 | 18 | 34.14 | |
C1C=CC2=C(C=C1)N=CS2 | C1=Cc2ncsc2C=CC1 | false | C1CCC2CCCC2CC1 | C1=Cc2ncsc2C=CC1 | 149.218 | 44.799 | 2.5732 | 2 | 0 | 17 | 12.89 |
CC1(C)OC1C1=NN=NS1 | CC1(C)OC1c1nnns1 | false | CC1(C)CC1C1CCCC1 | C1OC1c1nnns1 | 157.198 | 35.609 | 0.783 | 5 | 0 | 17 | 51.2 |
CN(C=O)C1=CC(N)=NS1 | CN(C=O)c1cc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.198 | 40.9934 | 0.3179 | 4 | 1 | 17 | 59.22 |
CC1=C(N=C(S1)C#N)C#N | Cc1sc(C#N)nc1C#N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 149.178 | 36.281 | 1.19488 | 4 | 0 | 13 | 60.47 |
CC1CCN2SN=CC2=N1 | CC1CCN2SN=CC2=N1 | true | CC1CCC2CCCC2C1 | C1=NSN2CCCN=C12 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
CC(C=C)C1=C(C)SN=C1 | C=CC(C)c1cnsc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.25 | 45.463 | 2.74102 | 2 | 0 | 21 | 12.89 |
NCCCC1=CSC(=O)N1 | NCCCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.3151 | 0.3277 | 3 | 2 | 20 | 58.88 |
CC1=CN2C3CC3N=C2S1 | CC1=CN2C(=NC3CC32)S1 | false | CC1CC2CC3CC3C2C1 | C1=CN2C(=NC3CC32)S1 | 152.222 | 42.815 | 1.407 | 3 | 0 | 18 | 15.6 |
CC(=CC#C)S(=O)(=O)C#C | C#CC=C(C)S(=O)(=O)C#C | false | CCCC(C)C(C)(C)CC | 154.19 | 40.3428 | 0.5289 | 2 | 0 | 16 | 34.14 | |
C=CC1=CC2=C(CCC2)S1 | C=Cc1cc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 150.246 | 46.435 | 2.8798 | 1 | 0 | 20 | 0 |
CCC1=CC=CC(Cl)=C1Cl | CCc1cccc(Cl)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 175.058 | 45.84 | 3.5558 | 0 | 0 | 18 | 0 |
CCNC1=NSC(C)=C1C | CCNc1nsc(C)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.254 | 45.7517 | 2.19174 | 3 | 1 | 22 | 24.92 |
OC1=CSC2=C1C(=C)C=N2 | C=C1C=Nc2scc(O)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Nc2sccc21 | 151.19 | 43.1698 | 2.1828 | 3 | 1 | 15 | 32.59 |
N#CC1CC1C1=NN=CS1 | N#CC1CC1c1nncs1 | false | CCC1CC1C1CCCC1 | c1nnc(C2CC2)s1 | 151.194 | 36.37 | 1.16518 | 4 | 0 | 15 | 49.57 |
NC(=N)OC1=C(Cl)C=CN1 | N=C(N)Oc1[nH]ccc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 159.576 | 38.3448 | 0.94037 | 2 | 3 | 16 | 74.89 |
CN1N=C(CN)C(Cl)=C1C | Cc1c(Cl)c(CN)nn1C | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 159.62 | 40.8464 | 0.84062 | 3 | 1 | 20 | 43.84 |
CC1CCC=C(C)S1(=O)=O | CC1=CCCC(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | O=S1(=O)C=CCCC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
CCCNS(=O)(=O)NC=N | CCCNS(=O)(=O)NC=N | true | CCCCC(C)(C)CCC | 165.218 | 39.1329 | -0.57253 | 3 | 3 | 21 | 82.05 | |
CS(=O)(=O)C1(CO)CCO1 | CS(=O)(=O)C1(CO)CCO1 | true | CCC1(C(C)(C)C)CCC1 | C1COC1 | 166.198 | 35.2296 | -0.8601 | 4 | 1 | 20 | 63.6 |
CC(=O)CC1=CC(O)=CS1 | CC(=O)Cc1cc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.206 | 40.3688 | 1.5852 | 3 | 1 | 18 | 37.3 |
CCC(NC)S(=O)(=O)NO | CCC(NC)S(=O)(=O)NO | true | CCC(CC)C(C)(C)CC | 168.218 | 36.9807 | -0.7495 | 4 | 3 | 22 | 78.43 | |
O=S1(=O)CC2CC3CN2C13 | O=S1(=O)CC2CC3CN2C31 | false | CC1(C)CC2CC3CC2C31 | O=S1(=O)CC2CC3CN2C31 | 159.21 | 36.1758 | -0.555 | 3 | 0 | 19 | 37.38 |
OC(C#C)S(=O)(=O)C1CO1 | C#CC(O)S(=O)(=O)C1CO1 | false | CCC(C)C(C)(C)C1CC1 | C1CO1 | 162.166 | 33.4996 | -1.2909 | 4 | 1 | 16 | 66.9 |
C1N=CNNC2=CSC=C12 | C1=NCc2cscc2NN1 | false | C1CCC2CCCC2CC1 | C1=NCc2cscc2NN1 | 153.21 | 43.2734 | 1.2065 | 4 | 2 | 17 | 36.42 |
CS(=O)(=O)C(O)C1COC1 | CS(=O)(=O)C(O)C1COC1 | true | CC(C1CCC1)C(C)(C)C | C1COC1 | 166.198 | 35.1596 | -1.0042 | 4 | 1 | 20 | 63.6 |
CC1(CCC1)C1=CSC=C1 | CC1(c2ccsc2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2CCC2)cs1 | 152.262 | 45.522 | 3.1897 | 1 | 0 | 22 | 0 |
CC(CN(O)C(N)=S)C#C | C#CC(C)CN(O)C(N)=S | false | CCC(C)CC(C)C(C)C | 158.226 | 43.2749 | 0.1905 | 2 | 2 | 20 | 49.49 | |
C=NOC1CCNS1(=O)=O | C=NOC1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 164.186 | 35.9615 | -0.7322 | 4 | 1 | 18 | 67.76 |
CC1=C(OCCN)N=CS1 | Cc1scnc1OCCN | false | CCCCC1CCCC1C | c1cscn1 | 158.226 | 41.4004 | 0.78902 | 4 | 1 | 20 | 48.14 |
C=C1CCN2SC(=O)C=C12 | C=C1CCn2sc(=O)cc21 | false | CC1CC2CCC(C)C2C1 | C=C1CCn2sc(=O)cc21 | 153.206 | 42.23 | 1.3267 | 3 | 0 | 17 | 22 |
CC1C2CN2C(=S)N2CC12 | CC1C2CN2C(=S)N2CC12 | true | CC1C2CC2C(C)C2CC12 | S=C1N2CC2CC2CN12 | 154.238 | 42.75 | 0.2894 | 1 | 0 | 20 | 6.02 |
C=C1CC2=NSC(=N)N2O1 | C=C1Cc2nsc(=N)n2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2nsc(=N)n2O1 | 155.182 | 35.3827 | -0.07753 | 5 | 1 | 15 | 50.9 |
CN(C=N)N1SC=CC1=O | CN(C=N)n1sccc1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 157.198 | 41.5037 | 0.08467 | 4 | 1 | 17 | 49.09 |
NCCC=CC1=CN=NS1 | NCCC=Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
NS(=O)(=O)N(CC=C)C=C | C=CCN(C=C)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 40.2072 | -0.1786 | 2 | 1 | 20 | 63.4 | |
CC(N)C(=C)C1=CSN=C1 | C=C(c1cnsc1)C(C)N | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 154.238 | 44.7974 | 1.5035 | 3 | 1 | 20 | 38.91 |
CC1=CN=CC2=CSC=C12 | Cc1cncc2cscc12 | false | CC1CCCC2CCCC12 | c1cc2cscc2cn1 | 149.218 | 44.357 | 2.60472 | 2 | 0 | 17 | 12.89 |
CC1OC2C1CNS2(=O)=O | CC1OC2C1CNS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)NCC2COC21 | 163.198 | 34.7475 | -0.7196 | 3 | 1 | 19 | 55.4 |
O=S1(=O)OCC=CC2CN12 | O=S1(=O)OCC=CC2CN21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)OCC=CC2CN21 | 161.182 | 34.5058 | -0.4982 | 3 | 0 | 17 | 46.38 |
C1C=COC1C1=CN=NS1 | C1=COC(c2cnns2)C1 | false | C1CCC(C2CCCC2)C1 | C1=COC(c2cnns2)C1 | 154.194 | 37.492 | 1.5132 | 4 | 0 | 16 | 35.01 |
CNC1=CSN=C1[N+]([O-])=O | CNc1csnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsc1 | 159.17 | 38.3151 | 1.093 | 5 | 1 | 15 | 68.06 |
CC1(C)OC(N)=CS1(=O)=O | CC1(C)OC(N)=CS1(=O)=O | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)C=COC1 | 163.198 | 36.3542 | -0.0749 | 4 | 1 | 19 | 69.39 |
C1C2CN1C1=C(C2)C=NS1 | c1nsc2c1CC1CN2C1 | false | C1CC2CC3CC(C3)C2C1 | c1nsc2c1CC1CN2C1 | 152.222 | 41.521 | 1.1354 | 3 | 0 | 18 | 16.13 |
CC1CNCC=CS1(=O)=O | CC1CNCC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCNCC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CC1C(N1C)C1=NC=NS1 | CC1C(c2ncns2)N1C | false | CC1C(C)C1C1CCCC1 | c1nsc(C2CN2)n1 | 155.226 | 39.875 | 0.9131 | 4 | 0 | 19 | 28.79 |
CS(=O)(=O)N1CCC1C#C | C#CC1CCN1S(C)(=O)=O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 159.21 | 38.7878 | -0.3465 | 2 | 0 | 19 | 37.38 |
NCC(C=C)N(O)C(N)=S | C=CC(CN)N(O)C(N)=S | false | CCC(CC)C(C)C(C)C | 161.23 | 43.4503 | -0.5655 | 3 | 3 | 21 | 75.51 | |
NC(C(N)=O)C1=NC=CS1 | NC(=O)C(N)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 157.198 | 38.2368 | -0.3718 | 4 | 2 | 17 | 82 |
CC1C=C(C)C2=C1SN=C2 | CC1=CC(C)c2sncc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2cnsc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
OC1C(=C)CC(=O)S1(=O)=O | C=C1CC(=O)S(=O)(=O)C1O | false | CC1CC(C)C(C)(C)C1C | C=C1CC(=O)S(=O)(=O)C1 | 162.166 | 33.6906 | -0.7939 | 4 | 1 | 16 | 71.44 |
CC1=CC2=C(C=CS2)C1N | CC1=Cc2sccc2C1N | false | CC1CC2CCCC2C1C | C1=Cc2sccc2C1 | 151.234 | 44.8984 | 2.1648 | 2 | 1 | 19 | 26.02 |
CC=CC(C)C1=NSN=C1 | CC=CC(C)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
O=S1(=O)CN2CC2C2NC12 | O=S1(=O)CN2CC2C2NC21 | false | CC1(C)CC2CC2C2CC21 | O=S1(=O)CN2CC2C2NC21 | 160.198 | 34.9925 | -1.6456 | 4 | 1 | 18 | 59.09 |
C1C=NN=CC2=NSC=C12 | C1=NN=Cc2nscc2C1 | false | C1CCC2CCCC2CC1 | C1=NN=Cc2nscc2C1 | 151.194 | 41.904 | 1.1039 | 4 | 0 | 15 | 37.61 |
CC(C)(C1CO1)S(O)(=O)=O | CC(C)(C1CO1)S(=O)(=O)O | false | CC(C)(C)C(C)(C)C1CC1 | C1CO1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 66.9 |
CC1=NC(C)=C(S1)C=NN | Cc1nc(C)c(C=NN)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 155.226 | 43.3694 | 1.05254 | 4 | 1 | 19 | 51.27 |
CNC1=C(CC=C)C=CS1 | C=CCc1ccsc1NC | false | CCCC1CCCC1CC | c1ccsc1 | 153.25 | 47.7667 | 2.5183 | 2 | 1 | 21 | 12.03 |
OC1=CSC(C=O)=C1C=C | C=Cc1c(O)csc1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.19 | 41.4623 | 1.9092 | 3 | 1 | 16 | 37.3 |
CCC1=NC(=N)SN1OC | CCc1nc(=N)sn1OC | false | CCC1CC(C)CC1CC | N=c1nc[nH]s1 | 159.214 | 37.8407 | 0.04487 | 5 | 1 | 19 | 50.9 |
CC1NC(=S)NC=NC1C | CC1N=CNC(=S)NC1C | false | CC1CCCC(C)C(C)C1 | S=C1NC=NCCN1 | 157.242 | 46.2854 | 0.2694 | 2 | 2 | 21 | 36.42 |
ClC1=CN(C=O)C=C1C=C | C=Cc1cn(C=O)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 155.584 | 41.6815 | 1.8228 | 2 | 0 | 16 | 22 |
COC1=CN(N)C(S1)=NC | CN=c1sc(OC)cn1N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 40.4984 | -0.1975 | 5 | 1 | 19 | 52.54 |
CCC1=C(Cl)C=C(NC)O1 | CCc1oc(NC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 159.616 | 42.6427 | 2.5371 | 2 | 1 | 20 | 25.17 |
CC(C=C)C=CS(N)(=O)=O | C=CC(C)C=CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.226 | 41.6082 | 0.6107 | 2 | 1 | 21 | 60.16 | |
CC(OS(C)(=O)=O)C1CC1 | CC(OS(C)(=O)=O)C1CC1 | true | CC(CC(C)(C)C)C1CC1 | C1CC1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
N=C1C=CNC2=C1SN=C2 | N=c1cc[nH]c2cnsc12 | false | CC1CCCC2CCCC12 | N=c1cc[nH]c2cnsc12 | 151.194 | 39.8254 | 1.10387 | 3 | 2 | 15 | 52.53 |
CCN=CNC1=CN=CS1 | CCN=CNc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.226 | 44.7697 | 1.6032 | 3 | 1 | 19 | 37.28 |
CC(CCN)N(O)C(N)=S | CC(CCN)N(O)C(N)=S | true | CCCC(C)C(C)C(C)C | 163.246 | 43.5443 | -0.3415 | 3 | 3 | 23 | 75.51 | |
CON=CC1=CSC(C)=C1 | CON=Cc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.659 | 2.03682 | 3 | 0 | 19 | 21.59 |
CCC1=C2N=CSC2=NN1 | CCc1[nH]nc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2c[nH]nc2s1 | 153.21 | 41.1437 | 1.5818 | 3 | 1 | 17 | 41.57 |
CC1NS(=O)(=O)C2CC1O2 | CC1NS(=O)(=O)C2CC1O2 | true | CC1CC(C)(C)C2CC1C2 | O=S1(=O)NCC2CC1O2 | 163.198 | 34.7955 | -0.5771 | 3 | 1 | 19 | 55.4 |
CC1NC11CNCS1(=O)=O | CC1NC12CNCS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)CNCC12CN2 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 68.11 |
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