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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1N(C)C2=CSC(N)=C12 | CC1c2c(csc2N)N1C | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CN2 | 154.238 | 45.5494 | 1.8411 | 3 | 1 | 20 | 29.26 |
CC(=C)C=CCS(C)(=O)=O | C=C(C)C=CCS(C)(=O)=O | false | CC(C)CCCC(C)(C)C | 160.238 | 43.6648 | 1.1633 | 2 | 0 | 22 | 34.14 | |
OCCCC1=C(Cl)C=CO1 | OCCCc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 160.6 | 39.1248 | 1.8579 | 2 | 1 | 19 | 33.37 |
CC(C)C1=C(O)NC(=O)S1 | CC(C)c1sc(=O)[nH]c1O | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 159.21 | 40.6935 | 1.2654 | 3 | 2 | 19 | 53.09 |
COC1=NN(CC1)C(N)=S | COC1=NN(C(N)=S)CC1 | false | CCC1CCC(C(C)C)C1 | C1=NNCC1 | 159.214 | 42.5524 | -0.1044 | 3 | 1 | 19 | 50.85 |
CC1=CC(OS1(=O)=O)=CO | CC1=CC(=CO)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1C=CS(=O)(=O)O1 | 162.166 | 34.4736 | 0.6496 | 4 | 1 | 16 | 63.6 |
CC(=NO)C(=C)S(C)(=O)=O | C=C(C(C)=NO)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.198 | 38.8793 | 0.3948 | 4 | 1 | 19 | 66.73 | |
CC(=C)S(=O)(=O)CCCO | C=C(C)S(=O)(=O)CCCO | false | CCCCC(C)(C)C(C)C | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
C1C2OC2CC2=C1SC=N2 | c1nc2c(s1)CC1OC1C2 | false | C1CC2CC3CC3CC2C1 | c1nc2c(s1)CC1OC1C2 | 153.206 | 38.183 | 1.0091 | 3 | 0 | 17 | 25.42 |
CCC1=C(SN=C1)C(O)=O | CCc1cnsc1C(=O)O | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.194 | 38.4513 | 1.4037 | 3 | 1 | 17 | 50.19 |
CC1=C(N)SC2=C1CCO2 | Cc1c(N)sc2c1CCO2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)OCC2 | 155.222 | 42.6674 | 1.57362 | 3 | 1 | 19 | 35.25 |
CN1SC(CN)=C(C)C1=O | Cc1c(CN)sn(C)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 158.226 | 42.1884 | 0.21392 | 4 | 1 | 20 | 48.02 |
CN1OC2CNC2S1(=O)=O | CN1OC2CNC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)NOC2CNC21 | 164.186 | 33.3465 | -1.5089 | 4 | 1 | 18 | 58.64 |
COC1=CC2=C(O1)C=CS2 | COc1cc2sccc2o1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2o1 | 154.19 | 40.643 | 2.5029 | 3 | 0 | 16 | 22.37 |
OCC1=C(Cl)C=C(O1)C#C | C#Cc1cc(Cl)c(CO)o1 | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 156.568 | 37.5758 | 1.4066 | 2 | 1 | 15 | 33.37 |
CN(C)C1=NS(=O)(=O)CC1 | CN(C)C1=NS(=O)(=O)CC1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCC=N1 | 162.214 | 39.5258 | -0.32 | 3 | 0 | 20 | 49.74 |
CC(=O)C1=C(N)C=C(O)S1 | CC(=O)c1sc(O)cc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.194 | 40.4007 | 1.2385 | 4 | 2 | 17 | 63.32 |
CC1=CC=C(S1)C1CCO1 | Cc1ccc(C2CCO2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCO2)c1 | 154.234 | 42.366 | 2.51792 | 2 | 0 | 20 | 9.23 |
CC1CC2=C(C)NSC2=N1 | CC1=C2CC(C)N=C2SN1 | false | CC1CC2CCC(C)C2C1 | C1=C2CCN=C2SN1 | 154.238 | 44.9407 | 1.7025 | 3 | 1 | 20 | 24.39 |
CCS(=O)(=O)C=CN=CN | CCS(=O)(=O)C=CN=CN | true | CCCCCC(C)(C)CC | 162.214 | 41.2802 | -0.1207 | 3 | 1 | 20 | 72.52 | |
CC1=CC(O)C2=C1SC=N2 | CC1=CC(O)c2ncsc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2scnc2C1 | 153.206 | 40.7248 | 1.5934 | 3 | 1 | 17 | 33.12 |
ClC1=CNC(=C1)C#CC#C | C#CC#Cc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 149.58 | 41.5137 | 1.6528 | 0 | 1 | 14 | 15.79 |
CN(N)S(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)N(C)N | false | CCC(C)C(C)(C)C(C)C | 160.198 | 38.8432 | -0.7314 | 3 | 1 | 18 | 63.4 | |
CC1=C(CC2CN2)SC=C1 | Cc1ccsc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1csc(CC2CN2)c1 | 153.25 | 44.5507 | 1.57082 | 2 | 1 | 21 | 21.94 |
C=C1CCC=CNS1(=O)=O | C=C1CCC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CCC=CNS1(=O)=O | 159.21 | 39.5695 | 0.727 | 2 | 1 | 19 | 46.17 |
OS(=O)(=O)CCNC1CC1 | O=S(=O)(O)CCNC1CC1 | false | CC(C)(C)CCCC1CC1 | C1CC1 | 165.214 | 37.4403 | -0.3738 | 3 | 2 | 21 | 66.4 |
CCC(CN)C1=CSN=N1 | CCC(CN)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 157.242 | 41.9954 | 0.9904 | 4 | 1 | 21 | 51.8 |
CS(=O)(=O)N1C=COC=N1 | CS(=O)(=O)N1C=COC=N1 | true | CC(C)(C)C1CCCCC1 | C1=COC=NN1 | 162.17 | 35.3998 | -0.3073 | 4 | 0 | 16 | 58.97 |
OC1CNC2C1NS2(=O)=O | O=S1(=O)NC2C(O)CNC21 | false | CC1CCC2C1CC2(C)C | O=S1(=O)NC2CCNC21 | 164.186 | 33.641 | -2.4218 | 4 | 3 | 18 | 78.43 |
C=C1CNNS(=O)(=O)C=C1 | C=C1C=CS(=O)(=O)NNC1 | false | CC1CCCC(C)(C)CC1 | C=C1C=CS(=O)(=O)NNC1 | 160.198 | 38.3382 | -0.5061 | 3 | 2 | 18 | 58.2 |
O=S1(=O)CCCN2CC1C2 | O=S1(=O)CCCN2CC1C2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)CCCN2CC1C2 | 161.226 | 38.6318 | -0.5109 | 3 | 0 | 21 | 37.38 |
OC1=C2CCCC2=C(O)S1 | Oc1sc(O)c2c1CCC2 | false | CC1CC(C)C2CCCC12 | c1scc2c1CCC2 | 156.206 | 39.6736 | 1.648 | 3 | 2 | 18 | 40.46 |
CC(=O)C1=NC(C)=C(O)S1 | CC(=O)c1nc(C)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 157.194 | 38.5203 | 1.35972 | 4 | 1 | 17 | 50.19 |
NC1=C(OCC#C)SN=C1 | C#CCOc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 154.194 | 40.8544 | 0.7373 | 4 | 1 | 16 | 48.14 |
NC1=CSN2CCON=C12 | NC1=CSN2CCON=C12 | true | CC1CCC2CCCCC12 | C1=CC2=NOCCN2S1 | 157.198 | 39.9544 | 0.094 | 5 | 1 | 17 | 50.85 |
NC(=S)N1CC=CC(O)C1 | NC(=S)N1CC=CC(O)C1 | true | CC1CCCC(C(C)C)C1 | C1=CCNCC1 | 158.226 | 43.5052 | -0.5373 | 2 | 2 | 20 | 49.49 |
CC(=N)NC1=CN=C(C)S1 | CC(=N)Nc1cnc(C)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 155.226 | 43.8744 | 1.86059 | 3 | 2 | 19 | 48.77 |
COCC(=C)S(=O)(=O)C=C | C=CS(=O)(=O)C(=C)COC | false | CCCC(C)C(C)(C)CC | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 | |
C=CC1CCS(=O)(=O)C1=O | C=CC1CCS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1CCCS1(=O)=O | 160.194 | 37.0978 | 0.1337 | 3 | 0 | 18 | 51.21 |
CC12ON=CC1NS2(=O)=O | CC12ON=CC1NS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)NC2C=NOC21 | 162.17 | 33.8255 | -0.9798 | 4 | 1 | 16 | 67.76 |
CC(O)C1=CCNS1(=O)=O | CC(O)C1=CCNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CC1CC(C)S(=O)(=O)NO1 | CC1CC(C)S(=O)(=O)NO1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCON1 | 165.214 | 36.6815 | 0.0181 | 3 | 1 | 21 | 55.4 |
CC1CC=CN(O)S1(=O)=O | CC1CC=CN(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCC=CN1 | 163.198 | 35.7643 | 0.3133 | 3 | 1 | 19 | 57.61 |
CC(=C)C=C(C)S(O)(=O)=O | C=C(C)C=C(C)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 162.21 | 40.1196 | 1.3541 | 2 | 1 | 20 | 54.37 | |
CC1C2OC3=C(SN=C3)C12 | CC1C2Oc3cnsc3C12 | false | CC1C2CC3CCCC3C12 | c1nsc2c1OC1CC21 | 153.206 | 38.435 | 1.6374 | 3 | 0 | 17 | 22.12 |
NCC1=C(CN)C(=O)NS1 | NCc1s[nH]c(=O)c1CN | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 159.214 | 40.7225 | -0.6462 | 4 | 3 | 19 | 84.9 |
NC(=S)NNC1CCC=C1 | NC(=S)NNC1C=CCC1 | false | CC(C)CCC1CCCC1 | C1=CCCC1 | 157.242 | 45.2188 | 0.0428 | 2 | 3 | 21 | 50.08 |
O=CCC1CNNC(=S)N1 | O=CCC1CNNC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NCCNN1 | 159.214 | 41.3411 | -1.0737 | 3 | 3 | 19 | 53.16 |
OC1CC1C1=C(Cl)C=NO1 | OC1CC1c1oncc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CC2)on1 | 159.572 | 34.8778 | 1.1762 | 3 | 1 | 16 | 46.26 |
ON=CC(O)C1=CSC=C1 | ON=CC(O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 157.194 | 39.5573 | 1.2415 | 4 | 2 | 17 | 52.82 |
N=CNNCC1=CC=CS1 | N=CNNCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.226 | 43.0781 | 0.94937 | 3 | 3 | 19 | 47.91 |
NC1=C(NCC=O)N=CS1 | Nc1scnc1NCC=O | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 41.0801 | 0.3361 | 5 | 2 | 17 | 68.01 |
CC1=C(C=CC1)S(O)(=O)=O | CC1=C(S(=O)(=O)O)C=CC1 | false | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 160.194 | 38.0056 | 1.1081 | 2 | 1 | 18 | 54.37 |
C=C1CC2OS(=O)(=O)C2C1 | C=C1CC2OS(=O)(=O)C2C1 | true | CC1CC2CC(C)(C)C2C1 | C=C1CC2OS(=O)(=O)C2C1 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
O=CCCNS(=O)(=O)C#C | C#CS(=O)(=O)NCCC=O | false | CCCCCC(C)(C)CC | 161.182 | 36.4365 | -0.9145 | 3 | 1 | 17 | 63.24 | |
NS(=O)(=O)C=CCOC=C | C=COCC=CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 163.198 | 38.3962 | -0.0513 | 3 | 1 | 19 | 69.39 | |
CC1=CN(CC#C)SC1=O | C#CCn1cc(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 153.206 | 42.149 | 0.85142 | 3 | 0 | 17 | 22 |
C=C1COS(=O)(=O)C(=O)C1 | C=C1COS(=O)(=O)C(=O)C1 | true | CC1CCC(C)(C)C(C)C1 | C=C1COS(=O)(=O)C(=O)C1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CN1C=CNS(=O)(=O)C=C1 | CN1C=CNS(=O)(=O)C=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CNC=CN1 | 160.198 | 38.0985 | -0.2064 | 3 | 1 | 18 | 49.41 |
CCCS(=O)(=O)COCC | CCCS(=O)(=O)COCC | true | CCCCC(C)(C)CCC | 166.242 | 40.5708 | 0.8052 | 3 | 0 | 24 | 43.37 | |
CC1(CCC1)C1=NC=NS1 | CC1(c2ncns2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nsc(C2CCC2)n1 | 154.238 | 41.112 | 1.9797 | 3 | 0 | 20 | 25.78 |
NC1C2NC(=S)N(C=O)C12 | NC1C2NC(=S)N(C=O)C12 | true | CCC1C(C)CC2C(C)C12 | S=C1NC2CC2N1 | 157.198 | 39.1881 | -1.589 | 3 | 2 | 17 | 58.36 |
NC(=O)C(=C)C1=CC=CS1 | C=C(C(N)=O)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 153.206 | 42.5474 | 1.2466 | 2 | 1 | 17 | 43.09 |
O=S1(=O)OCC=COC=C1 | O=S1(=O)C=COC=CCO1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=COC=CCO1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
NC1=CSC2=NC3CC3N12 | NC1=CSC2=NC3CC3N12 | true | CC1CCC2CC3CC3C12 | C1=CN2C(=NC3CC32)S1 | 153.21 | 41.3284 | 0.3033 | 4 | 1 | 17 | 41.62 |
C=NNS(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)NN=C | false | CCCC(C)(C)C(C)CC | 158.182 | 39.5775 | -0.3317 | 3 | 1 | 16 | 58.53 | |
CN1NC(C#N)=C(Cl)C1=N | Cn1[nH]c(C#N)c(Cl)c1=N | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 156.576 | 35.3434 | 0.35775 | 3 | 2 | 15 | 68.36 |
CS(=O)(=O)C1CC(=C)CO1 | C=C1COC(S(C)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C=C1CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
OC1=C2CN(C=N)C2=CS1 | N=CN1Cc2c1csc2O | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 154.194 | 40.9505 | 1.38077 | 3 | 2 | 16 | 47.32 |
CCC1=C(Cl)C(C)=C(N)N1 | CCc1[nH]c(N)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 44.3301 | 2.12112 | 1 | 2 | 21 | 41.81 |
CC(O)C1=C(N)SN=C1N | CC(O)c1c(N)nsc1N | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 159.214 | 41.5726 | 0.3608 | 5 | 3 | 19 | 85.16 |
CC(C)C1=NC(O)=C(O)S1 | CC(C)c1nc(O)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 159.21 | 39.5326 | 1.6777 | 4 | 2 | 19 | 53.35 |
NCC1=NC(=CS1)C(N)=O | NCc1nc(C(N)=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.198 | 38.5233 | -0.2993 | 4 | 2 | 17 | 82 |
ON1C=C(Cl)C=C1N1CC1 | On1cc(Cl)cc1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(N2CC2)c1 | 158.588 | 38.8395 | 1.1988 | 3 | 1 | 17 | 28.17 |
CCC1=NC2=CSC=C2N1 | CCc1nc2cscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2cscc2[nH]1 | 152.222 | 43.3487 | 2.1868 | 2 | 1 | 18 | 28.68 |
C=CCC1=C(SN=C1)C#N | C=CCc1cnsc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 150.206 | 40.73 | 1.74328 | 3 | 0 | 16 | 36.68 |
OC1=CC(Cl)=C2COC2=N1 | Oc1cc(Cl)c2c(n1)OC2 | false | CC1CC(C)C2CCC2C1 | c1cnc2c(c1)CO2 | 157.556 | 35.2438 | 1.333 | 3 | 1 | 14 | 42.35 |
O=S1(=O)NNC2=CC=CN12 | O=S1(=O)NNc2cccn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NNc2cccn21 | 159.17 | 35.5082 | -0.4889 | 4 | 2 | 15 | 63.13 |
CC1=NSC(C)=C1[N+]([O-])=O | Cc1nsc(C)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 158.182 | 38.2424 | 1.66814 | 4 | 0 | 16 | 56.03 |
COC1=C(C#C)C(N)=NS1 | C#Cc1c(N)nsc1OC | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.194 | 41.0134 | 0.7152 | 4 | 1 | 16 | 48.14 |
CCN(C)C1=CNSC1=N | CCN(C)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 157.242 | 43.4684 | 1.01177 | 3 | 2 | 21 | 42.88 |
N=C1SC=C2C3NC3CN12 | N=c1scc2n1CC1NC21 | false | CC1CCC2C1CC1CC12 | N=c1scc2n1CC1NC21 | 153.21 | 37.8284 | 0.05557 | 4 | 2 | 17 | 50.72 |
O=S1(=O)CC2=C(COC2)O1 | O=S1(=O)CC2=C(COC2)O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=C(COC2)O1 | 162.166 | 32.7168 | -0.3693 | 4 | 0 | 16 | 52.6 |
CC(N)C1=CSC(C=C)=C1 | C=Cc1cc(C(C)N)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 153.25 | 47.0124 | 2.4108 | 2 | 1 | 21 | 26.02 |
CNC1=C(N)SC(OC)=N1 | CNc1nc(OC)sc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 42.6251 | 0.7756 | 5 | 2 | 19 | 60.17 |
CN1C(=S)NC2CC12C#N | CN1C(=S)NC2CC21C#N | false | CCC12CC1CC(C)C2C | S=C1NC2CC2N1 | 153.21 | 40.2457 | -0.15902 | 2 | 1 | 17 | 39.06 |
O1C=CC(=N1)C1=CN=CS1 | c1cc(-c2cncs2)no1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cncs2)no1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
O=C1ON=CC2=C1SC=C2 | O=c1oncc2ccsc12 | false | CC1CCCC2CCCC12 | O=c1oncc2ccsc12 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
CC#CC1=CC(C=O)=CS1 | CC#Cc1cc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 150.202 | 42.2585 | 1.932 | 2 | 0 | 16 | 17.07 |
N=C1CC2=C(CN1)SN=C2 | N=C1Cc2cnsc2CN1 | false | CC1CCC2CCCC2C1 | N=C1Cc2cnsc2CN1 | 153.21 | 40.3844 | 0.76607 | 3 | 2 | 17 | 48.77 |
NCC1=CSN=C1NC=O | NCc1csnc1NC=O | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 39.6921 | 0.1701 | 4 | 2 | 17 | 68.01 |
C=C1NC(=S)NC1=CC#N | C=c1[nH]c(=S)[nH]c1=CC#N | false | CCCC1CC(C)CC1C | C=c1[nH]c(=S)[nH]c1=C | 151.194 | 40.8274 | -0.21333 | 2 | 2 | 15 | 55.37 |
NC=C(C=C)S(=O)(=O)CO | C=CC(=CN)S(=O)(=O)CO | false | CCC(CC)C(C)(C)CC | 163.198 | 38.473 | -0.6629 | 4 | 2 | 19 | 80.39 | |
CC1CN(N=CN)S1(=O)=O | CC1CN(N=CN)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 163.202 | 37.7672 | -1.0777 | 3 | 1 | 19 | 75.76 |
COCC1=NN=NC=C1Cl | COCc1nnncc1Cl | false | CCCC1CCCCC1C | c1cnnnc1 | 159.576 | 35.55 | 0.6714 | 4 | 0 | 16 | 47.9 |
O=C1SN2CC=CCC2=N1 | O=c1nc2n(s1)CC=CC2 | false | CC1CC2CCCCC2C1 | O=c1nc2n(s1)CC=CC2 | 154.194 | 39.218 | 0.4171 | 4 | 0 | 16 | 34.89 |
O=C1SN(CCC#C)C=C1 | C#CCCn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 153.206 | 42.029 | 0.9331 | 3 | 0 | 17 | 22 |
C=CC1C2N1C(=S)NC2=O | C=CC1C2C(=O)NC(=S)N12 | false | CCC1C2C(C)CC(C)C12 | O=C1NC(=S)N2CC12 | 154.194 | 40.3527 | -0.3601 | 2 | 1 | 16 | 32.11 |
OC12CC1NC1=CSN=C21 | OC12CC1Nc1csnc12 | false | CC12CC1CC1CCCC12 | c1snc2c1NC1CC21 | 154.194 | 38.0385 | 0.5285 | 4 | 2 | 16 | 45.15 |
CS(=O)(=O)C(CO)=CC#C | C#CC=C(CO)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.194 | 38.8456 | -0.4596 | 3 | 1 | 18 | 54.37 |
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