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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CSC2=C1C=NC2=O | Cc1csc2c1C=NC2=O | false | CC1CCC2C(C)CCC12 | O=C1N=Cc2ccsc21 | 151.19 | 40.9805 | 1.62922 | 2 | 0 | 15 | 29.43 |
CC(C=C)=CC1=NSN=N1 | C=CC(C)=Cc1nnsn1 | false | CCC(C)CC1CCCC1 | c1nnsn1 | 153.21 | 41.552 | 1.5224 | 4 | 0 | 17 | 38.67 |
C=CC1NCS(=O)(=O)C1=C | C=CC1NCS(=O)(=O)C1=C | true | CCC1CCC(C)(C)C1C | C=C1CNCS1(=O)=O | 159.21 | 40.0475 | 0.0302 | 3 | 1 | 19 | 46.17 |
ClC1=COC=C1NC1CC1 | Clc1cocc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(NC2CC2)co1 | 157.6 | 40.3627 | 2.5073 | 2 | 1 | 18 | 25.17 |
NS(=O)(=O)C1(COC1)C=C | C=CC1(S(N)(=O)=O)COC1 | false | CCC1(C(C)(C)C)CCC1 | C1COC1 | 163.198 | 36.8542 | -0.7701 | 3 | 1 | 19 | 69.39 |
CC(C)=CC1=CC(=N)SN1 | CC(C)=Cc1cc(=N)s[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1cc[nH]s1 | 154.238 | 43.8494 | 1.97887 | 2 | 2 | 20 | 39.64 |
NS(=O)(=O)CC1NCC1O | NS(=O)(=O)CC1NCC1O | true | CC1CCC1CC(C)(C)C | C1CNC1 | 166.202 | 35.7717 | -2.3924 | 4 | 3 | 20 | 92.42 |
CC(C=CC=C)S(C)(=O)=O | C=CC=CC(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 160.238 | 43.6428 | 1.1617 | 2 | 0 | 22 | 34.14 | |
CC1=CC2=C(OC3CC23)S1 | Cc1cc2c(s1)OC1CC21 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)OC1CC21 | 152.218 | 40.83 | 2.30482 | 2 | 0 | 18 | 9.23 |
C=C1CC2NC(=S)NC2=C1 | C=C1C=C2NC(=S)NC2C1 | false | CC1CC2CC(C)CC2C1 | C=C1C=C2NC(=S)NC2C1 | 152.222 | 44.4974 | 0.6765 | 1 | 2 | 18 | 24.06 |
CC1(OC1C=C)S(O)(=O)=O | C=CC1OC1(C)S(=O)(=O)O | false | CCC1CC1(C)C(C)(C)C | C1CO1 | 164.182 | 35.0236 | 0.1752 | 3 | 1 | 18 | 66.9 |
NCC1=NSC(OC=C)=N1 | C=COc1nc(CN)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 157.198 | 38.6254 | 0.5191 | 5 | 1 | 17 | 61.03 |
C=CC1=NSC2=C1CNC2 | C=Cc1nsc2c1CNC2 | false | CCC1CCC2CCCC12 | c1nsc2c1CNC2 | 152.222 | 42.7487 | 1.3893 | 3 | 1 | 18 | 24.92 |
CN=C1N(O)SN=C1C=C | C=Cc1nsn(O)c1=NC | false | CCC1CCC(C)C1CC | N=c1cns[nH]1 | 157.198 | 38.8665 | 0.3554 | 5 | 1 | 17 | 50.41 |
NC(=O)N(CC=C)C(N)=S | C=CCN(C(N)=O)C(N)=S | false | CCCC(C(C)C)C(C)C | 159.214 | 43.2718 | -0.2033 | 2 | 2 | 19 | 72.35 | |
CN(C=N)S(=O)(=O)N1CC1 | CN(C=N)S(=O)(=O)N1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.202 | 37.0395 | -0.91433 | 3 | 1 | 19 | 64.24 |
NCCCCC1=NSC=C1 | NCCCCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.254 | 44.1064 | 1.4245 | 3 | 1 | 22 | 38.91 |
N=CNS(=O)(=O)N1CCC1 | N=CNS(=O)(=O)N1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 163.202 | 37.0292 | -0.86643 | 3 | 2 | 19 | 73.26 |
CS(=O)(=O)C=CCON=C | C=NOCC=CS(C)(=O)=O | false | CCCCCCC(C)(C)C | 163.198 | 39.4848 | 0.1769 | 4 | 0 | 19 | 55.73 | |
CC1NC(=S)NC1CC#N | CC1NC(=S)NC1CC#N | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 155.226 | 42.3494 | 0.13488 | 2 | 2 | 19 | 47.85 |
CC#CC(O)C1=CSC=N1 | CC#CC(O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.206 | 40.5238 | 1.1998 | 3 | 1 | 17 | 33.12 |
C=CCC1=NN=C(S1)C#C | C#Cc1nnc(CC=C)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 150.206 | 41.745 | 1.2479 | 3 | 0 | 16 | 25.78 |
O=CN1C2CS(=O)(=O)CC12 | O=CN1C2CS(=O)(=O)CC21 | false | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2NC2C1 | 161.182 | 34.1328 | -1.376 | 3 | 0 | 17 | 54.22 |
CC1=CC=C2NCC2=C1Cl | Cc1ccc2c(c1Cl)CN2 | false | CC1CCC2CCC2C1C | c1ccc2c(c1)CN2 | 153.612 | 43.5157 | 2.57392 | 1 | 1 | 18 | 12.03 |
S=C1NC2CC2N1CC#C | C#CCN1C(=S)NC2CC21 | false | CCCC1C(C)CC2CC21 | S=C1NC2CC2N1 | 152.222 | 43.4657 | -0.0494 | 1 | 1 | 18 | 15.27 |
CNCC1=C(C)C(Cl)=CS1 | CNCc1scc(Cl)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 175.684 | 46.8297 | 2.42932 | 2 | 1 | 20 | 12.03 |
CN1N=CC(NC1=S)C=C | C=CC1C=NN(C)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NCC=NN1 | 155.226 | 45.9737 | 0.3467 | 2 | 1 | 19 | 27.63 |
NC1=C(O)NC2=C1N=CS2 | Nc1c(O)[nH]c2scnc12 | false | CC1CC2CCCC2C1C | c1cc2ncsc2[nH]1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
CC1C2CC(=C)S(=O)(=O)C12 | C=C1CC2C(C)C2S1(=O)=O | false | CC1C2CC(C)C(C)(C)C12 | C=C1CC2CC2S1(=O)=O | 158.222 | 39.1188 | 0.9531 | 2 | 0 | 20 | 34.14 |
CC1(N)CC=NNS1(=O)=O | CC1(N)CC=NNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCC=NN1 | 163.202 | 37.7569 | -1.0298 | 4 | 2 | 19 | 84.55 |
O=C(NC1=NSC=N1)C#C | C#CC(=O)Nc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 153.166 | 37.3717 | 0.1098 | 4 | 1 | 13 | 54.88 |
C#CCC1NC2=CSN=C12 | C#CCC1Nc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1NC2 | 150.206 | 41.9277 | 1.633 | 3 | 1 | 16 | 24.92 |
O=S1(=O)CC2(CCC=C2)N1 | O=S1(=O)CC2(C=CCC2)N1 | false | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(C=CCC2)N1 | 159.21 | 38.0275 | 0.0082 | 2 | 1 | 19 | 46.17 |
CN(N)C1=NS(=O)(=O)CC1 | CN(N)C1=NS(=O)(=O)CC1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCC=N1 | 163.202 | 37.7892 | -1.0761 | 4 | 1 | 19 | 75.76 |
CCCCC1=CSC=C1O | CCCCc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.25 | 44.5958 | 2.7963 | 2 | 1 | 22 | 20.23 |
CCC(CC)NC(=S)NC | CCC(CC)NC(=S)NC | true | CCC(C)CC(CC)CC | 160.286 | 49.1634 | 1.2689 | 1 | 2 | 26 | 24.06 | |
CC1=CC=C(CC(N)=N)S1 | Cc1ccc(CC(=N)N)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 154.238 | 44.6741 | 1.53499 | 2 | 2 | 20 | 49.87 |
O=CC1=NSC(=N1)C1CC1 | O=Cc1nsc(C2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1nsc(C2CC2)n1 | 154.194 | 37.2715 | 1.228 | 4 | 0 | 16 | 42.85 |
CC(N)C1=C(C)NSC1=N | Cc1[nH]sc(=N)c1C(C)N | false | CC(C)C1C(C)CCC1C | N=c1cc[nH]s1 | 157.242 | 41.8638 | 0.88379 | 3 | 3 | 21 | 65.66 |
CC1NC1(C)CS(O)(=O)=O | CC1NC1(C)CS(=O)(=O)O | false | CC1CC1(C)CC(C)(C)C | C1CN1 | 165.214 | 37.4183 | -0.3754 | 3 | 2 | 21 | 76.31 |
CNC1C(O)C2=NSN=C12 | CNC1c2nsnc2C1O | false | CCC1C(C)C2CCCC12 | C1Cc2nsnc21 | 157.198 | 36.6695 | -0.1544 | 5 | 2 | 17 | 58.04 |
NC1=COC(CCO)=C1Cl | Nc1coc(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 161.588 | 38.9202 | 1.05 | 3 | 2 | 18 | 59.39 |
CC1(CC2=CSN=C12)C#C | C#CC1(C)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 149.218 | 42.003 | 1.5901 | 2 | 0 | 17 | 12.89 |
ClC1=CN2CC=CCC2=C1 | Clc1cc2n(c1)CC=CC2 | false | CC1CC2CCCCC2C1 | C1=CCn2cccc2C1 | 153.612 | 42.286 | 2.2538 | 1 | 0 | 18 | 4.93 |
NC1=CN2SC=CC2=C1N | Nc1cn2sccc2c1N | false | CC1CC2CCCC2C1C | c1cc2ccsn2c1 | 153.21 | 44.0988 | 1.1652 | 4 | 2 | 17 | 56.45 |
C=C1CN2CC1S(=O)(=O)C2 | C=C1CN2CC1S(=O)(=O)C2 | true | CC1CC2CC1C(C)(C)C2 | C=C1CN2CC1S(=O)(=O)C2 | 159.21 | 38.2878 | -0.3873 | 3 | 0 | 19 | 37.38 |
CC1=C(N)CC(=C)S1(=O)=O | C=C1CC(N)=C(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CC=CS1(=O)=O | 159.21 | 39.5642 | 0.5088 | 3 | 1 | 19 | 60.16 |
CN(C=NC(C)=O)C(N)=S | CC(=O)N=CN(C)C(N)=S | false | CC(C)CCC(C)C(C)C | 159.214 | 43.7214 | -0.2634 | 2 | 1 | 19 | 58.69 | |
CCN1SN=C(CO)C1=N | CCn1snc(CO)c1=N | false | CCC1CCC(CC)C1C | N=c1cns[nH]1 | 159.214 | 37.5555 | -0.06373 | 5 | 2 | 19 | 61.9 |
CC1C2OS(=O)(=O)CC12N | CC1C2OS(=O)(=O)CC12N | true | CC1C2CC(C)(C)CC12C | O=S1(=O)CC2CC2O1 | 163.198 | 34.7422 | -0.9378 | 4 | 1 | 19 | 69.39 |
CCON(C)C(=S)NN=C | C=NNC(=S)N(C)OCC | false | CCCC(C)C(C)CCC | 161.23 | 44.6717 | 0.3598 | 3 | 1 | 21 | 36.86 | |
CC=CCCC1=NSN=N1 | CC=CCCc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 155.226 | 40.839 | 1.4418 | 4 | 0 | 19 | 38.67 |
CN1CC(O)CN(C)C1=S | CN1CC(O)CN(C)C1=S | true | CC1CC(C)C(C)C(C)C1 | S=C1NCCCN1 | 160.242 | 43.8648 | -0.4906 | 2 | 1 | 22 | 26.71 |
CC=CN(N=C)S(C)(=O)=O | C=NN(C=CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 41.0458 | 0.3972 | 3 | 0 | 20 | 49.74 | |
NC1=NSN=C1C1CCC1 | Nc1nsnc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1nsnc1C1CCC1 | 155.226 | 40.9134 | 1.3878 | 4 | 1 | 19 | 51.8 |
OCC1CC2=C(O)SC=C12 | OCC1Cc2c1csc2O | false | CCC1CC2C(C)CCC12 | c1scc2c1CC2 | 156.206 | 39.5146 | 1.0857 | 3 | 2 | 18 | 40.46 |
O=CCC1=NC=C(S1)C#C | C#Cc1cnc(CC=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.19 | 39.817 | 0.8658 | 3 | 0 | 15 | 29.96 |
CCC(CN)C1=NSC=N1 | CCC(CN)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 157.242 | 41.9954 | 0.9904 | 4 | 1 | 21 | 51.8 |
CNCC(C)(C)S(C)(=O)=O | CNCC(C)(C)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 165.258 | 42.8495 | 0.029 | 3 | 1 | 25 | 46.17 | |
CC(CCN)C1=CSC=C1 | CC(CCN)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.266 | 46.4054 | 2.2004 | 2 | 1 | 23 | 26.02 |
NCC=CC1=C(Cl)C=NS1 | NCC=Cc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 174.656 | 45.2124 | 1.7684 | 3 | 1 | 17 | 38.91 |
C=CN1C(=N)SC=C1C=O | C=Cn1c(C=O)csc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 154.194 | 39.9382 | 0.94207 | 4 | 1 | 16 | 45.85 |
CCCC1=CSC(O1)=NN | CCCc1csc(=NN)o1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 158.226 | 40.3304 | 1.068 | 4 | 1 | 20 | 51.52 |
CC1=C(Cl)C(O)=C(CN)S1 | Cc1sc(CN)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 177.656 | 43.6222 | 1.87422 | 3 | 2 | 18 | 46.25 |
O=S1(=O)CC=NN=CCO1 | O=S1(=O)CC=NN=CCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=NN=CCO1 | 162.17 | 36.7228 | -0.597 | 5 | 0 | 16 | 68.09 |
NS(=O)(=O)C=C1CNN=C1 | NS(=O)(=O)C=C1C=NNC1 | false | CC(C)(C)CC1CCCC1 | C=C1C=NNC1 | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
O=S1(=O)OCC=CC1C#C | C#CC1C=CCOS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CC=CCO1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 43.37 |
CCN1C=C(Cl)C=C1C#N | CCn1cc(Cl)cc1C#N | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 154.6 | 39.831 | 2.03308 | 2 | 0 | 17 | 28.72 |
CCC1COC2=C1SC=C2 | CCC1COc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCO2 | 154.234 | 42.846 | 2.6341 | 2 | 0 | 20 | 9.23 |
NC(=N)C1=C(CO)SC=N1 | N=C(N)c1ncsc1CO | false | CCC1CCCC1C(C)C | c1cscn1 | 157.198 | 39.0529 | -0.08053 | 4 | 3 | 17 | 82.99 |
CC1CC(C)=CN1C(N)=S | CC1=CN(C(N)=S)C(C)C1 | false | CC1CC(C)C(C(C)C)C1 | C1=CNCC1 | 156.254 | 46.4604 | 1.228 | 1 | 1 | 22 | 29.26 |
CC=CCS(=O)(=O)CCO | CC=CCS(=O)(=O)CCO | true | CCCCC(C)(C)CCC | 164.226 | 40.5536 | -0.0304 | 3 | 1 | 22 | 54.37 | |
CCC1(C)CN(C)C(=S)N1 | CCC1(C)CN(C)C(=S)N1 | true | CCC1(C)CC(C)C(C)C1 | S=C1NCCN1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.27 |
O=S1(=O)NNC2CC=CC12 | O=S1(=O)NNC2CC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NNC2CC=CC21 | 160.198 | 36.5242 | -0.8789 | 3 | 2 | 18 | 58.2 |
CNC1C2C=CC1S2(=O)=O | CNC1C2C=CC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2C=CC1C2 | 159.21 | 38.4835 | -0.6902 | 3 | 1 | 19 | 46.17 |
NC1=C(SN=N1)C1CC1O | Nc1nnsc1C1CC1O | false | CC1CCCC1C1CC1C | c1nnsc1C1CC1 | 157.198 | 37.6862 | -0.0315 | 5 | 2 | 17 | 72.03 |
CC#CCC1=NSC(O)=C1 | CC#CCc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 153.206 | 40.9328 | 1.4145 | 3 | 1 | 17 | 33.12 |
NCCC1OC2=CSN=C12 | NCCC1Oc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1OC2 | 156.21 | 39.1544 | 0.9254 | 4 | 1 | 18 | 48.14 |
CNC1=CSC(=NC)N1C | CN=c1scc(NC)n1C | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 157.242 | 44.3237 | 0.6588 | 4 | 1 | 21 | 29.32 |
CC=CS(=O)(=O)C(O)C#C | C#CC(O)S(=O)(=O)C=CC | false | CCCC(C)(C)C(C)CC | 160.194 | 38.5736 | -0.1136 | 3 | 1 | 18 | 54.37 | |
CC1=C(O)C(N)=C(CO)S1 | Cc1sc(CO)c(N)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.21 | 41.056 | 0.83662 | 4 | 3 | 19 | 66.48 |
COS(=O)(=O)C(O)C(C)C | COS(=O)(=O)C(O)C(C)C | true | CCC(C)(C)C(C)C(C)C | 168.214 | 36.7736 | -0.063 | 4 | 1 | 22 | 63.6 | |
C=CS(=O)(=O)C1=CC=CC1 | C=CS(=O)(=O)C1=CC=CC1 | true | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
CC1=CSC2=C1C=NNC2 | Cc1csc2c1C=NNC2 | false | CC1CCC2CCCCC12 | C1=NNCc2sccc21 | 152.222 | 43.4897 | 1.49362 | 3 | 1 | 18 | 24.39 |
CCC(CS(C)(=O)=O)C=C | C=CC(CC)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 162.254 | 43.6888 | 1.2432 | 2 | 0 | 24 | 34.14 | |
CNC1=C(SN=C1)N1CC1 | CNc1cnsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1cc(N2CC2)sn1 | 155.226 | 43.8737 | 1.0048 | 4 | 1 | 19 | 27.93 |
ClC1=CN2CCC=CC2=C1 | Clc1cc2n(c1)CCC=C2 | false | CC1CC2CCCCC2C1 | C1=Cc2cccn2CC1 | 153.612 | 43.093 | 2.5584 | 1 | 0 | 18 | 4.93 |
NC(=N)C1=CN=C(S1)C=O | N=C(N)c1cnc(C=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.182 | 38.5176 | 0.23967 | 4 | 2 | 15 | 79.83 |
CNS(=O)(=O)C=CCC#C | C#CCC=CS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 159.21 | 40.5695 | 0.0726 | 2 | 1 | 19 | 46.17 | |
NC(=S)N1C=CC(=O)C=N1 | NC(=S)n1ccc(=O)cn1 | false | CC1CCC(C(C)C)CC1 | O=c1cc[nH]nc1 | 155.182 | 40.6804 | -0.665 | 4 | 1 | 15 | 60.91 |
O=S1(=O)OC2CC1NN=C2 | O=S1(=O)OC2C=NNC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)OC2C=NNC1C2 | 162.17 | 33.8255 | -0.9798 | 5 | 1 | 16 | 67.76 |
COC1=C(C)C(N)=C(O)S1 | COc1sc(O)c(N)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.21 | 41.6852 | 1.35292 | 4 | 2 | 19 | 55.48 |
CC1=CC(O)=CC(O)=C1Cl | Cc1cc(O)cc(O)c1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 158.584 | 39.5186 | 2.05962 | 2 | 2 | 17 | 40.46 |
CN(N)C(=S)N(O)CC=C | C=CCN(O)C(=S)N(C)N | false | CCCC(C)C(C)C(C)C | 161.23 | 43.2379 | -0.046 | 3 | 2 | 21 | 52.73 | |
O=S1(=O)CC2CN2C11CC1 | O=S1(=O)CC2CN2C12CC2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)CC2CN2C12CC2 | 159.21 | 36.2458 | -0.4109 | 3 | 0 | 19 | 37.15 |
CN(C)C1=CC(=O)N(N)S1 | CN(C)c1cc(=O)n(N)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1ccs[nH]1 | 159.214 | 43.0564 | -0.3104 | 5 | 1 | 19 | 51.26 |
C=CC1NS(=O)(=O)C2NC12 | C=CC1NS(=O)(=O)C2NC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)NCC2NC21 | 160.198 | 36.7522 | -1.2281 | 3 | 2 | 18 | 68.11 |
CCS(=O)(=O)N(O)C=CC | CC=CN(O)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 165.214 | 37.9003 | 0.5609 | 3 | 1 | 21 | 57.61 | |
CC1=C(CO)SC(CN)=C1 | Cc1cc(CN)sc1CO | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.238 | 42.8702 | 1.00752 | 3 | 2 | 21 | 46.25 |
CN1C=C(N)C(Cl)=CC1=N | Cn1cc(N)c(Cl)cc1=N | false | CC1CC(C)C(C)CC1C | N=c1cccc[nH]1 | 157.604 | 40.6901 | 0.74017 | 3 | 2 | 18 | 54.8 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.