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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CC1=C(C=CS1)C#C | C#Cc1ccsc1C#CC | false | CCCC1CCCC1CC | c1ccsc1 | 146.214 | 44.806 | 2.1008 | 1 | 0 | 16 | 0 |
CC(N)(CO)C1=NSC=C1 | CC(N)(CO)c1ccsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 158.226 | 40.7392 | 0.3093 | 4 | 2 | 20 | 59.14 |
NC1CCC2=NSC=C2C1 | NC1CCc2nscc2C1 | false | CC1CCC2CCCC2C1 | c1snc2c1CCCC2 | 154.238 | 42.1144 | 0.9591 | 3 | 1 | 20 | 38.91 |
C=CC#CCC1=NC=NS1 | C=CC#CCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 150.206 | 41.586 | 1.27 | 3 | 0 | 16 | 25.78 |
CCN(C(N)=S)C(=C)CN | C=C(CN)N(CC)C(N)=S | false | CCC(C)C(CC)C(C)C | 159.258 | 47.3598 | 0.0243 | 2 | 2 | 23 | 55.28 | |
CC#CC(C#C)S(N)(=O)=O | C#CC(C#CC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 157.194 | 39.1782 | -0.7 | 2 | 1 | 17 | 60.16 | |
C=C1CCC2OC1S2(=O)=O | C=C1CCC2OC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | C=C1CCC2OC1S2(=O)=O | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
CCC1(OC1C)S(N)(=O)=O | CCC1(S(N)(=O)=O)OC1C | false | CCC1(C(C)(C)C)CC1C | C1CO1 | 165.214 | 36.6762 | -0.2001 | 3 | 1 | 21 | 72.69 |
CN1CC(C)(C)N(O)C1=S | CN1CC(C)(C)N(O)C1=S | true | CC1CC(C)(C)C(C)C1C | S=C1NCCN1 | 160.242 | 42.9325 | 0.6865 | 2 | 1 | 22 | 26.71 |
CC1=NC(=C(N)S1)[N+]([O-])=O | Cc1nc([N+](=O)[O-])c(N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 159.17 | 37.9178 | 0.94192 | 5 | 1 | 15 | 82.05 |
O=S1(=O)OCC2NN=CC12 | O=S1(=O)OCC2NN=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2NN=CC21 | 162.17 | 34.0755 | -1.3274 | 5 | 1 | 16 | 67.76 |
CNN=C1CCS(=O)(=O)C1 | CNN=C1CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | N=C1CCS(=O)(=O)C1 | 162.214 | 39.7655 | -0.6197 | 4 | 1 | 20 | 58.53 |
C=CNC(=N)C1=CC=CS1 | C=CNC(=N)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.222 | 44.4804 | 1.80657 | 2 | 2 | 18 | 35.88 |
N=C1NC(=S)NCCCO1 | N=C1NC(=S)NCCCO1 | true | CC1CCCCCC(C)C1 | N=C1NC(=S)NCCCO1 | 159.214 | 42.0321 | -0.19443 | 3 | 3 | 19 | 57.14 |
OCCS(=O)(=O)CC1CO1 | O=S(=O)(CCO)CC1CO1 | false | CCCC(C)(C)CC1CC1 | C1CO1 | 166.198 | 35.4796 | -1.2077 | 4 | 1 | 20 | 66.9 |
CC(C#C)C1=CSC=C1C | C#CC(C)c1cscc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 150.246 | 46.304 | 2.79322 | 1 | 0 | 20 | 0 |
ON1CC2=CSC=C2C1=N | N=C1c2cscc2CN1O | false | CC1CC2CCCC2C1C | N=C1NCc2cscc21 | 154.194 | 38.4772 | 1.27827 | 3 | 2 | 16 | 47.32 |
CNC1C(C)OCS1(=O)=O | CNC1C(C)OCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCOC1 | 165.214 | 37.1815 | -0.6771 | 4 | 1 | 21 | 55.4 |
NC(=S)NC=NCCC#N | N#CCCN=CNC(N)=S | false | CCCCCCCC(C)C | 156.214 | 43.5101 | -0.23842 | 3 | 2 | 18 | 74.2 | |
C=C1N(C=O)C=CS1(=O)=O | C=C1N(C=O)C=CS1(=O)=O | true | CCC1CCC(C)(C)C1C | C=C1NC=CS1(=O)=O | 159.166 | 35.1028 | -0.1844 | 3 | 0 | 15 | 54.45 |
CCOC1=CN(N)C(=N)S1 | CCOc1cn(N)c(=N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 159.214 | 39.4831 | 0.14157 | 5 | 2 | 19 | 64.03 |
NC(=S)NC(=C)C#CC=O | C=C(C#CC=O)NC(N)=S | false | CCCCC(C)CC(C)C | 154.194 | 42.9011 | -0.4644 | 2 | 2 | 16 | 55.12 | |
CC(C)(C)C1CS(=O)(=O)O1 | CC(C)(C)C1CS(=O)(=O)O1 | true | CC1(C)CC(C(C)(C)C)C1 | O=S1(=O)CCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
NC1=C2CN3CC3C2=CS1 | Nc1scc2c1CN1CC21 | false | CC1CCC2C1CC1CC12 | c1scc2c1CN1CC21 | 152.222 | 41.8824 | 1.2006 | 3 | 1 | 18 | 29.03 |
COC1=NC(=N)SN1C=C | C=Cn1sc(=N)nc1OC | false | CCC1CC(C)CC1CC | N=c1nc[nH]s1 | 157.198 | 38.8977 | 0.53317 | 5 | 1 | 17 | 50.9 |
CNC1=NSC(NC)=C1C | CNc1nsc(NC)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 157.242 | 45.9444 | 1.53492 | 4 | 2 | 21 | 36.95 |
CNC1=CSC=C1C(C)O | CNc1cscc1C(C)O | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.238 | 44.4995 | 1.8431 | 3 | 2 | 21 | 32.26 |
NCC1=CC=C(Cl)C=C1O | NCc1ccc(Cl)cc1O | false | CCC1CCC(C)CC1C | c1ccccc1 | 157.6 | 41.0082 | 1.5043 | 2 | 2 | 18 | 46.25 |
COCC1CC2=NSN=C12 | COCC1Cc2nsnc21 | false | CCCC1CC2CCCC12 | C1Cc2nsnc21 | 156.21 | 38.23 | 0.8242 | 4 | 0 | 18 | 35.01 |
CCCC1=CSC(O)=C1C | CCCc1csc(O)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.25 | 44.7158 | 2.71462 | 2 | 1 | 22 | 20.23 |
CC=COCC1=CC=NS1 | CC=COCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 41.717 | 2.1933 | 3 | 0 | 19 | 22.12 |
COCOC=CS(C)(=O)=O | COCOC=CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 166.198 | 36.9448 | 0.1227 | 4 | 0 | 20 | 52.6 | |
C=COCC1=CSC(=O)N1 | C=COCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.9257 | 1.0965 | 3 | 1 | 17 | 42.09 |
NC1CN(N2CC2)S1(=O)=O | NC1CN(N2CC2)S1(=O)=O | true | CC1CC(C2CC2)C1(C)C | O=S1(=O)CCN1N1CC1 | 163.202 | 35.1742 | -1.8528 | 4 | 1 | 19 | 66.41 |
C#CC1CN2C=CSC2=N1 | C#CC1CN2C=CSC2=N1 | true | CCC1CC2CCCC2C1 | C1=CN2CCN=C2S1 | 150.206 | 43.493 | 0.8778 | 3 | 0 | 16 | 15.6 |
CC(C)=CN1C=CSC1=O | CC(C)=Cn1ccsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]ccs1 | 155.222 | 44.2 | 1.7905 | 3 | 0 | 19 | 22 |
CC1=C(CCO1)NC(N)=S | CC1=C(NC(N)=S)CCO1 | false | CC(C)CC1CCCC1C | C1=COCC1 | 158.226 | 43.1901 | 0.4714 | 2 | 2 | 20 | 47.28 |
CC(=NN)C1=CC(Cl)=CS1 | CC(=NN)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 174.656 | 45.7274 | 2.0842 | 3 | 1 | 17 | 38.38 |
C=C1CC(=O)NS(=O)(=O)N1 | C=C1CC(=O)NS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | C=C1CC(=O)NS(=O)(=O)N1 | 162.17 | 33.9552 | -1.1456 | 3 | 2 | 16 | 75.27 |
CC1=NSC2=NCC(=O)N12 | CC1=NSC2=NCC(=O)N12 | true | CC1CCC2CCC(C)C12 | O=C1CN=C2SN=CN12 | 155.182 | 39.848 | 0.2648 | 4 | 0 | 15 | 45.03 |
NCC1=CSC(=C1)N1CC1 | NCc1csc(N2CC2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(N2CC2)c1 | 154.238 | 44.4234 | 1.0268 | 3 | 1 | 20 | 29.03 |
CC1=C(CO)NC(N)=C1Cl | Cc1c(CO)[nH]c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 40.8749 | 1.05102 | 2 | 3 | 19 | 62.04 |
CCC(N)C1=NSNC1=O | CCC(N)c1ns[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 159.214 | 39.9541 | 0.2412 | 4 | 2 | 19 | 71.77 |
C=C1C=CN2C(=O)SN=C12 | C=c1ccn2c(=O)snc12 | false | CC1CCC2C(C)CCC12 | C=c1ccn2c(=O)snc12 | 152.178 | 40.079 | -0.1148 | 4 | 0 | 14 | 34.37 |
CN1C2CC(C2)NNC1=S | CN1C(=S)NNC2CC1C2 | false | CC1CCC2CC(C2)C1C | S=C1NNC2CC(C2)N1 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
NC12CC1C1CN1S2(=O)=O | NC12CC1C1CN1S2(=O)=O | true | CC1(C)C2CC2C2CC21C | O=S1(=O)C2CC2C2CN21 | 160.198 | 34.4392 | -1.3111 | 3 | 1 | 18 | 63.17 |
C=C1CN=C2NSC(=O)N12 | C=C1CN=C2NSC(=O)N12 | true | CC1CCC2CCC(C)C12 | C=C1CN=C2NSC(=O)N12 | 155.182 | 39.4037 | 0.5431 | 4 | 1 | 15 | 44.7 |
NC1=C2CNCC2=C(O)S1 | Nc1sc(O)c2c1CNC2 | false | CC1CC(C)C2CCCC12 | c1scc2c1CNC2 | 156.21 | 40.9399 | 0.6391 | 4 | 3 | 18 | 58.28 |
CC12CC(OS1(=O)=O)C2=O | CC12CC(OS1(=O)=O)C2=O | true | CC1C2CC(C)(C)C1(C)C2 | O=C1C2CC1S(=O)(=O)O2 | 162.166 | 31.8218 | -0.5535 | 4 | 0 | 16 | 60.44 |
CC(CS(N)(=O)=O)C(C)=C | C=C(C)C(C)CS(N)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 163.242 | 41.9522 | 0.4871 | 2 | 1 | 23 | 60.16 | |
NC1=NSN=C1C=CC#C | C#CC=Cc1nsnc1N | false | CCCCC1CCCC1C | c1cnsn1 | 151.194 | 42.1884 | 0.7667 | 4 | 1 | 15 | 51.8 |
CC1C=CS(=O)(=O)C2CN12 | CC1C=CS(=O)(=O)C2CN12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)C=CCN2CC21 | 159.21 | 38.0158 | -0.0413 | 3 | 0 | 19 | 37.15 |
C=C1OS(=O)(=O)C(=O)C1=C | C=C1OS(=O)(=O)C(=O)C1=C | true | CC1CC(C)(C)C(C)C1C | C=C1OS(=O)(=O)C(=O)C1=C | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
CC(=C)C1=CC(CO)=CS1 | C=C(C)c1cc(CO)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 154.234 | 44.9498 | 2.2735 | 2 | 1 | 20 | 20.23 |
CC1(C)ONS(=O)(=O)C1=C | C=C1C(C)(C)ONS1(=O)=O | false | CC1C(C)(C)CCC1(C)C | C=C1CONS1(=O)=O | 163.198 | 36.3595 | 0.1433 | 3 | 1 | 19 | 55.4 |
CC1=CC=C(NCC=O)S1 | Cc1ccc(NCC=O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.6097 | 1.66732 | 3 | 1 | 19 | 29.1 |
ClC1=CC=NC2=C1SC=C2 | Clc1ccnc2ccsc12 | false | CC1CCCC2CCCC12 | c1cnc2ccsc2c1 | 169.636 | 44.63 | 2.9497 | 2 | 0 | 14 | 12.89 |
O=S1(=O)CCCC(=C1)C#N | N#CC1=CS(=O)(=O)CCC1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCC1 | 157.194 | 36.7168 | 0.60248 | 3 | 0 | 17 | 57.93 |
O=S1(=O)CCC11OC=CO1 | O=S1(=O)CCC12OC=CO2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CCC12OC=CO2 | 162.166 | 32.4448 | -0.0233 | 4 | 0 | 16 | 52.6 |
CC12CC1C1NC1S2(=O)=O | CC12CC1C1NC1S2(=O)=O | true | CC1(C)C2CC2C2CC21C | O=S1(=O)C2CC2C2NC21 | 159.21 | 36.1435 | -0.5087 | 3 | 1 | 19 | 56.08 |
CC1=CC(=NC=C1Cl)C#C | C#Cc1cc(C)c(Cl)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 151.596 | 41.919 | 2.02472 | 1 | 0 | 16 | 12.89 |
CC(C)=CC1=CSC(C)=C1 | CC(C)=Cc1csc(C)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
C1NCC(=C1)C1=NN=CS1 | C1=C(c2nncs2)CNC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2nncs2)CNC1 | 153.21 | 40.7557 | 0.5247 | 4 | 1 | 17 | 37.81 |
CNC1=NN(C)C(O)=C1Cl | CNc1nn(C)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 161.592 | 39.4295 | 0.8208 | 4 | 2 | 18 | 50.08 |
CC1C(C)C1C1=CN=NS1 | CC1C(C)C1c1cnns1 | false | CC1C(C)C1C1CCCC1 | c1nnsc1C1CC1 | 154.238 | 40.978 | 1.9075 | 3 | 0 | 20 | 25.78 |
CC(=O)C1=CSC(N)=C1O | CC(=O)c1csc(N)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.194 | 40.4007 | 1.2385 | 4 | 2 | 17 | 63.32 |
CCNC1=C(Cl)C(C)=CS1 | CCNc1scc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 175.684 | 48.2297 | 3.14172 | 2 | 1 | 20 | 12.03 |
CC#CC(C)CNC(N)=S | CC#CC(C)CNC(N)=S | true | CCCC(C)CCC(C)C | 156.254 | 47.4021 | 0.479 | 1 | 2 | 22 | 38.05 | |
CC12CC(O1)S(=O)(=O)C=C2 | CC12C=CS(=O)(=O)C(C1)O2 | false | CC12CCC(C)(C)C(C1)C2 | O=S1(=O)C=CC2CC1O2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
CCCN(NCC)C(N)=S | CCCN(NCC)C(N)=S | true | CCCC(CCC)C(C)C | 161.274 | 47.4591 | 0.4665 | 2 | 2 | 25 | 41.29 | |
C=C(CC1=NN=NS1)C=O | C=C(C=O)Cc1nnns1 | false | CCC(C)CC1CCCC1 | c1nnns1 | 155.182 | 36.612 | 0.2307 | 5 | 0 | 15 | 55.74 |
CCC1=C(NC)SC(O)=C1 | CCc1cc(O)sc1NC | false | CCC1CC(C)CC1CC | c1ccsc1 | 157.238 | 44.9085 | 2.0578 | 3 | 2 | 21 | 32.26 |
CC=CCN1C=CSC1=N | CC=CCn1ccsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 154.238 | 42.9777 | 1.60517 | 3 | 1 | 20 | 28.78 |
NC1=CC(Cl)=CC(Cl)=C1N | Nc1cc(Cl)cc(Cl)c1N | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 177.034 | 45.2868 | 2.1578 | 2 | 2 | 16 | 52.04 |
CC(C=C)C1=C(N)C=NS1 | C=CC(C)c1sncc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 154.238 | 45.1384 | 2.0148 | 3 | 1 | 20 | 38.91 |
CCCC1(CC1)S(N)(=O)=O | CCCC1(S(N)(=O)=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 163.242 | 39.9802 | 0.6076 | 2 | 1 | 23 | 60.16 |
CC1=NSC(=N1)C(=O)C=C | C=CC(=O)c1nc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 154.194 | 39.1735 | 1.21522 | 4 | 0 | 16 | 42.85 |
CN(NCC(C)=O)C(N)=S | CC(=O)CNN(C)C(N)=S | false | CC(C)CCC(C)C(C)C | 161.23 | 43.2321 | -0.7446 | 3 | 2 | 21 | 58.36 | |
CCC1(OC1C)S(O)(=O)=O | CCC1(S(=O)(=O)O)OC1C | false | CCC1(C(C)(C)C)CC1C | C1CO1 | 166.198 | 35.1176 | 0.3992 | 3 | 1 | 20 | 66.9 |
N=CNC=CC1=CSN=C1 | N=CNC=Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.21 | 43.0674 | 1.31047 | 3 | 2 | 17 | 48.77 |
CC=C(CN)C1=CSN=N1 | CC=C(CN)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
CC(O)C#CC1=NN=NS1 | CC(O)C#Cc1nnns1 | false | CC(C)CCC1CCCC1 | c1nnns1 | 155.182 | 36.2628 | -0.3346 | 5 | 1 | 15 | 58.9 |
CC1C2C1C1OC2S1(=O)=O | CC1C2C1C1OC2S1(=O)=O | true | CC1C2C1C1CC2C1(C)C | O=S1(=O)C2OC1C1CC12 | 160.194 | 33.7248 | -0.0207 | 3 | 0 | 18 | 43.37 |
CCN1C(C)=CC(Cl)=C1O | CCn1c(C)cc(Cl)c1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 41.5178 | 2.17542 | 2 | 1 | 20 | 25.16 |
OCC1=CC(=NS1)C1CO1 | OCc1cc(C2CO2)ns1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)ns1 | 157.194 | 36.7298 | 0.7067 | 4 | 1 | 17 | 45.65 |
CC(=O)NCC1=CSN=N1 | CC(=O)NCc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 157.198 | 37.4297 | 0.1742 | 4 | 1 | 17 | 54.88 |
O=S1(=O)CNC2(CC2)CO1 | O=S1(=O)CNC2(CC2)CO1 | true | CC1(C)CCC2(CC1)CC2 | O=S1(=O)CNC2(CC2)CO1 | 163.198 | 34.8395 | -0.5739 | 4 | 1 | 19 | 55.4 |
CS(=O)(=O)C1COCC1=O | CS(=O)(=O)C1COCC1=O | true | CC1CCCC1C(C)(C)C | O=C1CCOC1 | 164.182 | 34.4578 | -1.0011 | 4 | 0 | 18 | 60.44 |
OC1=CC=C(COC=C)S1 | C=COCc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.206 | 40.9698 | 2.1138 | 3 | 1 | 18 | 29.46 |
NC1CNC2=C(N)SC=C12 | Nc1scc2c1NCC2N | false | CC1CCC2C(C)CCC12 | c1scc2c1CCN2 | 155.226 | 44.1495 | 0.7556 | 4 | 3 | 19 | 64.07 |
CC1(O)CN2N=CC(Cl)=C12 | CC1(O)Cn2ncc(Cl)c21 | false | CC1CCC2CC(C)(C)C12 | c1cc2n(n1)CC2 | 158.588 | 36.8078 | 0.7576 | 3 | 1 | 17 | 38.05 |
CC(=C)C1=CC(C)=C(N)S1 | C=C(C)c1cc(C)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 153.25 | 48.1764 | 2.67182 | 2 | 1 | 21 | 26.02 |
NC(=S)NC1=NCCC1=C | C=C1CCN=C1NC(N)=S | false | CC(C)CC1CCCC1C | C=C1C=NCC1 | 155.226 | 45.9801 | 0.178 | 2 | 2 | 19 | 50.41 |
CNN1C(CS1(=O)=O)C=O | CNN1C(C=O)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 164.186 | 34.5375 | -1.6663 | 4 | 1 | 18 | 66.48 |
CC1CC1C(=O)S(N)(=O)=O | CC1CC1C(=O)S(N)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 163.198 | 35.3852 | -0.5425 | 3 | 1 | 19 | 77.23 |
CC1=C(N)SC(=N1)C1CC1 | Cc1nc(C2CC2)sc1N | false | CC1CC(C2CC2)CC1C | c1csc(C2CC2)n1 | 154.238 | 43.2384 | 1.91112 | 3 | 1 | 20 | 38.91 |
CN1C(N)=C(C)C(Cl)=C1N | Cc1c(Cl)c(N)n(C)c1N | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 43.9848 | 1.15132 | 3 | 2 | 20 | 56.97 |
O=S1(=O)C=NC2=C1C=CO2 | O=S1(=O)C=Nc2occc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Nc2occc21 | 157.15 | 34.0458 | 0.7267 | 4 | 0 | 13 | 59.64 |
O=S1(=O)NNCC2(CC2)N1 | O=S1(=O)NNCC2(CC2)N1 | true | CC1(C)CCCC2(CC2)C1 | O=S1(=O)NNCC2(CC2)N1 | 163.202 | 35.1589 | -1.5388 | 3 | 3 | 19 | 70.23 |
CCC(OC)C1=NN=CS1 | CCC(OC)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 158.226 | 39.95 | 1.6356 | 4 | 0 | 20 | 35.01 |
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