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=NC=CC(Cl)=C1CO | Cc1nccc(Cl)c1CO | false | CCC1C(C)CCCC1C | c1ccncc1 | 157.6 | 39.9068 | 1.53572 | 2 | 1 | 18 | 33.12 |
O=S1(=O)C2CC3NC3C1N2 | O=S1(=O)C2CC3NC3C1N2 | true | CC1(C)C2CC3CC3C1C2 | O=S1(=O)C2CC3NC3C1N2 | 160.198 | 34.9602 | -1.5993 | 4 | 2 | 18 | 68.11 |
CC(=NO)C1=CSC(O)=C1 | CC(=NO)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.194 | 39.9813 | 1.6519 | 4 | 2 | 17 | 52.82 |
CN(C=O)C1=CSC(=N)N1 | CN(C=O)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 38.9914 | 0.14827 | 3 | 2 | 17 | 59.95 |
OC1=C(Cl)C=CC=C1C=C | C=Cc1cccc(Cl)c1O | false | CCC1CCCC(C)C1C | c1ccccc1 | 154.596 | 43.2078 | 2.6886 | 1 | 1 | 17 | 20.23 |
CC1=NC2=C(NC=NC2)S1 | Cc1nc2c(s1)NC=NC2 | false | CC1CC2CCCCC2C1 | C1=NCc2ncsc2N1 | 153.21 | 42.6697 | 1.40532 | 4 | 1 | 17 | 37.28 |
CNC(=O)C1=NC(C)=CS1 | CNC(=O)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 40.2412 | 0.81112 | 3 | 1 | 18 | 41.99 |
CC1CCONS(=O)(=O)N1 | CC1CCONS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)NCCCON1 | 166.202 | 35.2222 | -0.8658 | 3 | 2 | 20 | 67.43 |
CC1CC1(N)CS(N)(=O)=O | CC1CC1(N)CS(N)(=O)=O | true | CC1CC1(C)CC(C)(C)C | C1CC1 | 164.23 | 38.6736 | -0.9878 | 3 | 2 | 22 | 86.18 |
CC=C1CS(=O)(=O)C2OC12 | CC=C1CS(=O)(=O)C2OC12 | true | CCC1CC(C)(C)C2CC12 | C=C1CS(=O)(=O)C2OC12 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
C1CCC(C1)C1=NC=NS1 | c1nsc(C2CCCC2)n1 | false | C1CCC(C2CCCC2)C1 | c1nsc(C2CCCC2)n1 | 154.238 | 41.118 | 2.1957 | 3 | 0 | 20 | 25.78 |
NC1=C(CO)S(=O)(=O)C=C1 | NC1=C(CO)S(=O)(=O)C=C1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CC=C1 | 161.182 | 36.359 | -0.9089 | 4 | 2 | 17 | 80.39 |
C=CNS(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)NC=C | false | CCCCC(C)(C)CCC | 155.178 | 38.8615 | -0.3566 | 2 | 1 | 15 | 46.17 | |
CC1=CSC(N)=C1C=NN | Cc1csc(N)c1C=NN | false | CCCC1C(C)CCC1C | c1ccsc1 | 155.226 | 45.2498 | 0.93132 | 4 | 2 | 19 | 64.4 |
N=C1N2CC2C2=CSN=C12 | N=C1c2nscc2C2CN12 | false | CC1C2CCCC2C2CC12 | N=C1c2nscc2C2CN12 | 151.194 | 38.3897 | 0.83877 | 3 | 1 | 15 | 39.75 |
CN1SC(=O)C(C)=C1CN | Cc1c(CN)n(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 158.226 | 42.1884 | 0.21392 | 4 | 1 | 20 | 48.02 |
CC1NC1C1=CSNC1=O | CC1NC1c1cs[nH]c1=O | false | CC1CCCC1C1CC1C | O=c1[nH]scc1C1CN1 | 156.21 | 40.2784 | 0.4692 | 3 | 2 | 18 | 54.8 |
CNCC1=NC(OC)=NS1 | CNCc1nc(OC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 159.214 | 39.2247 | 0.2661 | 5 | 1 | 19 | 47.04 |
ClC1=COC2=C1ONC=C2 | Clc1coc2c1ONC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2occc2ON1 | 157.556 | 36.5157 | 1.8007 | 3 | 1 | 14 | 34.4 |
CC(CN(C)C(N)=S)C#N | CC(C#N)CN(C)C(N)=S | false | CCC(C)CC(C)C(C)C | 157.242 | 44.1924 | 0.32148 | 2 | 1 | 21 | 53.05 | |
CC(C)NN1SC=CC1=O | CC(C)Nn1sccc1=O | false | CC(C)CC1CCCC1C | O=c1ccs[nH]1 | 158.226 | 43.0757 | 0.8617 | 4 | 1 | 20 | 34.03 |
CCOC1=CSC(=N)N1N | CCOc1csc(=N)n1N | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 159.214 | 39.4831 | 0.14157 | 5 | 2 | 19 | 64.03 |
CC1=C(NC(=S)NC1)C#N | CC1=C(C#N)NC(=S)NC1 | false | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 153.21 | 42.0494 | 0.26168 | 2 | 2 | 17 | 47.85 |
CC(C)CCS(=O)(=O)CO | CC(C)CCS(=O)(=O)CO | true | CCC(C)(C)CCC(C)C | 166.242 | 40.3276 | 0.3971 | 3 | 1 | 24 | 54.37 | |
C=C(OC1=NSC=C1)C=O | C=C(C=O)Oc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.178 | 37.946 | 1.2345 | 4 | 0 | 15 | 39.19 |
CC1=CC(=O)OC(N)=C1Cl | Cc1cc(=O)oc(N)c1Cl | false | CC1CC(C)C(C)C(C)C1 | O=c1cccco1 | 159.572 | 39.1374 | 1.18382 | 3 | 1 | 16 | 56.23 |
COCS(=O)(=O)C(C)OC | COCS(=O)(=O)C(C)OC | true | CCCC(C)(C)C(C)CC | 168.214 | 37.2668 | -0.0025 | 4 | 0 | 22 | 52.6 | |
OC1CC2CN2S(=O)(=O)C1 | O=S1(=O)CC(O)CC2CN21 | false | CC1CC2CC2C(C)(C)C1 | O=S1(=O)CCCC2CN21 | 163.198 | 34.9046 | -1.235 | 3 | 1 | 19 | 57.38 |
CC(C=C)N1C=CSC1=O | C=CC(C)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 155.222 | 43.487 | 1.6568 | 3 | 0 | 19 | 22 |
O=C1CCC=NNS1(=O)=O | O=C1CCC=NNS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CCC=NNS1(=O)=O | 162.17 | 34.7885 | -0.788 | 4 | 1 | 16 | 75.6 |
CC1=NC(=NC=C1Cl)C#C | C#Cc1ncc(Cl)c(C)n1 | false | CCC1CCC(C)C(C)C1 | c1cncnc1 | 152.584 | 39.714 | 1.41972 | 2 | 0 | 15 | 25.78 |
CNC(=S)N(CCO)C=C | C=CN(CCO)C(=S)NC | false | CCCC(CC)C(C)CC | 160.242 | 45.6465 | -0.0715 | 2 | 2 | 22 | 35.5 | |
COC1=CN2N=CN=C2S1 | COc1cn2ncnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccn2n1 | 155.182 | 37.416 | 0.7994 | 5 | 0 | 15 | 39.42 |
CC(O)C=CC1=CC=NS1 | CC(O)C=Cc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.222 | 42.8288 | 1.5371 | 3 | 1 | 19 | 33.12 |
CC1=C(O)C(OC=C)=NS1 | C=COc1nsc(C)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.194 | 39.3408 | 1.67942 | 4 | 1 | 17 | 42.35 |
S=C1NCCCOC=CN1 | S=C1NC=COCCCN1 | false | CC1CCCCCCCC1 | S=C1NC=COCCCN1 | 158.226 | 43.4454 | 0.342 | 2 | 2 | 20 | 33.29 |
OC1=C(Cl)C=C2CCNN12 | Oc1c(Cl)cc2n1NCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)NCC2 | 158.588 | 39.0385 | 0.9467 | 3 | 2 | 17 | 37.19 |
CCNC1=C(NC)N=CS1 | CCNc1scnc1NC | false | CCCC1CCCC1CC | c1cscn1 | 157.242 | 45.8244 | 1.6166 | 4 | 2 | 21 | 36.95 |
CC1=CC(C=CNN)=CS1 | Cc1cc(C=CNN)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.238 | 45.4131 | 1.49052 | 3 | 2 | 20 | 38.05 |
CCC(C#N)C1=CC=CS1 | CCC(C#N)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 151.234 | 42.964 | 2.76528 | 2 | 0 | 19 | 23.79 |
NC(=N)OCS(=O)(=O)C=C | C=CS(=O)(=O)COC(=N)N | false | CCC(C)(C)CCC(C)C | 164.186 | 36.9829 | -0.58773 | 4 | 2 | 18 | 93.24 | |
CC(C)(CC=C)S(O)(=O)=O | C=CCC(C)(C)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 164.226 | 40.4416 | 1.2289 | 2 | 1 | 22 | 54.37 | |
CC1C2N1CC1=NSN=C21 | CC1C2c3nsnc3CN12 | false | CC1C2CC3CCCC3C12 | C1c2nsnc2C2CN12 | 153.21 | 37.655 | 0.7969 | 4 | 0 | 17 | 28.79 |
CC1NC2CC1OS2(=O)=O | CC1NC2CC1OS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=S1(=O)OC2CNC1C2 | 163.198 | 34.7955 | -0.5771 | 4 | 1 | 19 | 55.4 |
OCCC1=NC=C(CO)S1 | OCCc1ncc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 38.8266 | 0.1702 | 4 | 2 | 19 | 53.35 |
CC(N)C1=CCS(=O)(=O)N1 | CC(N)C1=CCS(=O)(=O)N1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CC(C)C(C)CNC(N)=S | CC(C)C(C)CNC(N)=S | true | CC(C)CCC(C)C(C)C | 160.286 | 48.7901 | 1.1117 | 1 | 2 | 26 | 38.05 | |
CC1=C2C(Cl)=CSC2=CS1 | Cc1scc2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cscc2s1 | 188.704 | 49.449 | 3.92462 | 2 | 0 | 15 | 0 |
CC1=C(N=NN1)S(C)(=O)=O | Cc1[nH]nnc1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1c[nH]nn1 | 161.186 | 34.2295 | -0.48338 | 4 | 1 | 17 | 75.71 |
NCC1=C(Cl)C(=CO1)C#C | C#Cc1coc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 155.584 | 39.5444 | 1.373 | 2 | 1 | 16 | 39.16 |
CC1(O)COC2=C1N=CS2 | CC1(O)COc2scnc21 | false | CC1(C)CCC2CCCC21 | c1nc2c(s1)OCC2 | 157.194 | 37.1798 | 0.743 | 4 | 1 | 17 | 42.35 |
CCCON1N=CSC1=N | CCCOn1ncsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ncs1 | 159.214 | 37.6967 | 0.26267 | 5 | 1 | 19 | 50.9 |
CC1CC(C)S(=O)(=O)N1N | CC1CC(C)S(=O)(=O)N1N | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCCN1 | 164.23 | 38.4872 | -0.3274 | 3 | 1 | 22 | 63.4 |
CNC1=CSC(CN)=C1N | CNc1csc(CN)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.242 | 46.1695 | 0.8307 | 4 | 3 | 21 | 64.07 |
NCCOC1=C(N)N=CS1 | NCCOc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 159.214 | 41.0758 | 0.0628 | 5 | 2 | 19 | 74.16 |
NC1C(O)C1C1=CSC=N1 | NC1C(O)C1c1cscn1 | false | CC1C(C)C1C1CCCC1 | c1nc(C2CC2)cs1 | 156.21 | 38.8372 | -0.0715 | 4 | 2 | 18 | 59.14 |
CCN(CC#N)S(N)(=O)=O | CCN(CC#N)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.202 | 35.9672 | -0.96462 | 3 | 1 | 19 | 87.19 | |
COCCN=C1NSC=N1 | COCCN=c1ncs[nH]1 | false | CCCCCC1CCCC1 | N=c1ncs[nH]1 | 159.214 | 38.7707 | 0.0183 | 4 | 1 | 19 | 50.27 |
CNS(=O)(=O)C1CCC1=O | CNS(=O)(=O)C1CCC1=O | true | CCC(C)(C)C1CCC1C | O=C1CCC1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
CCC(=C)C1=C(O)SC=N1 | C=C(CC)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
CC=CC(N)C1=NC=NS1 | CC=CC(N)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 155.226 | 41.6514 | 1.114 | 4 | 1 | 19 | 51.8 |
CCC(=C)C(N)S(N)(=O)=O | C=C(CC)C(N)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.23 | 40.5136 | -0.4741 | 3 | 2 | 22 | 86.18 | |
CC1=C(O)SC(=N1)C1CC1 | Cc1nc(C2CC2)sc1O | false | CC1CC(C2CC2)CC1C | c1csc(C2CC2)n1 | 155.222 | 40.4908 | 2.03452 | 3 | 1 | 19 | 33.12 |
OC1C=CCCOS1(=O)=O | O=S1(=O)OCCC=CC1O | false | CC1CCCCCC1(C)C | O=S1(=O)CC=CCCO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
CC(C)S(=O)(=O)NCC#N | CC(C)S(=O)(=O)NCC#N | true | CCCCC(C)(C)C(C)C | 162.214 | 37.6715 | -0.16222 | 3 | 1 | 20 | 69.96 | |
NS(=O)(=O)C=CCC=NO | NS(=O)(=O)C=CCC=NO | true | CCCCCCC(C)(C)C | 164.186 | 37.1427 | -0.3613 | 4 | 2 | 18 | 92.75 | |
CCC(C#C)C1=NC=NS1 | C#CC(CC)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 152.222 | 41.774 | 1.6649 | 3 | 0 | 18 | 25.78 |
CN1CC1C1=CSC(O)=C1 | CN1CC1c1csc(O)c1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CN2)cs1 | 155.222 | 41.3548 | 1.4402 | 3 | 1 | 19 | 23.24 |
CC1CNC(=S)N1NC=O | CC1CNC(=S)N1NC=O | true | CCCC1C(C)CCC1C | S=C1NCCN1 | 159.214 | 41.1014 | -0.774 | 2 | 2 | 19 | 44.37 |
CCNS(=O)(=O)OC(C)C | CCNS(=O)(=O)OC(C)C | true | CCCC(C)(C)CC(C)C | 167.23 | 38.8175 | 0.2657 | 3 | 1 | 23 | 55.4 | |
OC1C(CC#N)CS1(=O)=O | N#CCC1CS(=O)(=O)C1O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCC1 | 161.182 | 33.5136 | -0.73692 | 4 | 1 | 17 | 78.16 |
OC1=C(Cl)C2=C(N1)OCC2 | Oc1[nH]c2c(c1Cl)CCO2 | false | CC1CC2CCCC2C1C | c1cc2c([nH]1)OCC2 | 159.572 | 36.6665 | 1.3086 | 2 | 2 | 16 | 45.25 |
C1NC1C1=C2OCC2=NS1 | C1Oc2c1nsc2C1CN1 | false | C1CC1C1CCC2CCC21 | C1Oc2c1nsc2C1CN1 | 154.194 | 37.1897 | 0.6798 | 4 | 1 | 16 | 44.06 |
CC1=C(C)C(CO)=C(N)S1 | Cc1sc(N)c(CO)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.238 | 44.1282 | 1.43944 | 3 | 2 | 21 | 46.25 |
NS(=O)(=O)NCC(=C)C=O | C=C(C=O)CNS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 164.186 | 36.3139 | -1.4654 | 3 | 2 | 18 | 89.26 | |
CCC1=C(N=NS1)[N+]([O-])=O | CCc1snnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1csnn1 | 159.17 | 35.9414 | 1.0087 | 5 | 0 | 15 | 68.92 |
CC1N2C(=S)NCC12C#N | CC1N2C(=S)NCC12C#N | true | CCC12CCC(C)C1C2C | S=C1NCC2CN12 | 153.21 | 40.2457 | -0.15902 | 2 | 1 | 17 | 38.83 |
CCOC1=C(C)C(Cl)=CS1 | CCOc1scc(Cl)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 176.668 | 45.235 | 3.10862 | 2 | 0 | 19 | 9.23 |
CNC1=C(N)SC(=C1)C#N | CNc1cc(C#N)sc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.21 | 42.9931 | 1.24368 | 4 | 2 | 17 | 61.84 |
CC1(O)CC1C1=CC=CS1 | CC1(O)CC1c1cccs1 | false | CC1(C)CC1C1CCCC1 | c1csc(C2CC2)c1 | 154.234 | 42.3008 | 1.9864 | 2 | 1 | 20 | 20.23 |
C=CC1=CC2=NSC=C2C1 | C=CC1=Cc2nscc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nscc2C1 | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
O=CN1C=C2C=NSC2=N1 | O=Cn1cc2cnsc2n1 | false | CCC1CC2CCCC2C1 | c1nsc2n[nH]cc12 | 153.166 | 37.5535 | 0.5311 | 5 | 0 | 13 | 47.78 |
N=CN1C=CC2=C1SC=C2 | N=Cn1ccc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2ccsc2[nH]1 | 150.206 | 43.9967 | 2.15797 | 3 | 1 | 16 | 28.78 |
CC1=CC(SN1)=NCCO | Cc1cc(=NCCO)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 158.226 | 40.9225 | 0.27762 | 3 | 2 | 20 | 48.38 |
CN1CC(NNC1=S)C=C | C=CC1CN(C)C(=S)NN1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCNN1 | 157.242 | 45.4844 | -0.1345 | 2 | 2 | 21 | 27.3 |
NCC(N)(C#C)S(O)(=O)=O | C#CC(N)(CN)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 164.186 | 36.3544 | -1.8789 | 4 | 3 | 18 | 106.41 | |
NN=C1OC=C(N)C=C1Cl | NN=c1occ(N)cc1Cl | false | CCC1CCC(C)CC1C | N=c1cccco1 | 159.576 | 37.8808 | 0.2896 | 4 | 2 | 16 | 77.54 |
CCS(=O)(=O)NNCCN | CCS(=O)(=O)NNCCN | true | CCCCCC(C)(C)CC | 167.234 | 39.6536 | -1.611 | 4 | 3 | 23 | 84.22 | |
CC1=CC(N)S(=O)(=O)NC1 | CC1=CC(N)S(=O)(=O)NC1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CC=CCN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
NC(=S)N1CCC2C(O)C12 | NC(=S)N1CCC2C(O)C21 | false | CC(C)C1CCC2C(C)C12 | C1CC2CC2N1 | 158.226 | 41.3932 | -0.705 | 2 | 2 | 20 | 49.49 |
CCC1=NC=C(S1)[N+]([O-])=O | CCc1ncc([N+](=O)[O-])s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.182 | 38.1464 | 1.6137 | 4 | 0 | 16 | 56.03 |
NC(C=C)C1=CSC(=O)N1 | C=CC(N)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 156.21 | 42.0651 | 0.6222 | 3 | 2 | 18 | 58.88 |
C=C1CN=C2C=NSN2C1 | C=C1CN=C2C=NSN2C1 | true | CC1CCC2CCCC2C1 | C=C1CN=C2C=NSN2C1 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
CC1NN(C=C1C)C(N)=S | CC1=CN(C(N)=S)NC1C | false | CC(C)C1CC(C)C(C)C1 | C1=CNNC1 | 157.242 | 44.9791 | 0.3425 | 2 | 2 | 21 | 41.29 |
OC1=C2CCC2=C(S1)C#C | C#Cc1sc(O)c2c1CC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CC2 | 150.202 | 41.3268 | 1.5336 | 2 | 1 | 16 | 20.23 |
OC12CNCC1CS2(=O)=O | O=S1(=O)CC2CNCC21O | false | CC1(C)CC2CCCC21C | O=S1(=O)CC2CNCC21 | 163.198 | 35.0963 | -1.6772 | 4 | 2 | 19 | 66.4 |
N=CN1OCS(=O)(=O)C=C1 | N=CN1C=CS(=O)(=O)CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CNOC1 | 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
CC1=CNN2SC(=N)C=C12 | Cc1c[nH]n2sc(=N)cc12 | false | CC1CC2CCC(C)C2C1 | N=c1cc2cc[nH]n2s1 | 153.21 | 40.2164 | 1.11679 | 3 | 2 | 17 | 44.05 |
CNS(=O)(=O)C1=NNC=C1 | CNS(=O)(=O)c1cc[nH]n1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 161.186 | 34.8332 | -0.6822 | 3 | 2 | 17 | 74.85 |
C=CNC(=O)C1=NC=NS1 | C=CNC(=O)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 155.182 | 37.5722 | 0.4114 | 4 | 1 | 15 | 54.88 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.