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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=S)NC1CC1CC#N | N#CCC1CC1NC(N)=S | false | CCCC1CC1CC(C)C | C1CC1 | 155.226 | 42.0461 | 0.12178 | 2 | 2 | 19 | 61.84 |
OC(CC#C)C1=CC=NS1 | C#CCC(O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.206 | 40.5238 | 1.1998 | 3 | 1 | 17 | 33.12 |
O=S1(=O)NC=CC1C1CC1 | O=S1(=O)NC=CC1C1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)NC=CC1C1CC1 | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
COCC1=C(C)SC(=N)N1 | COCc1[nH]c(=N)sc1C | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 158.226 | 39.9744 | 1.01049 | 3 | 2 | 20 | 48.87 |
OCCC(O)C1=CSC=C1 | OCCC(O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 158.222 | 40.9816 | 1.1639 | 3 | 2 | 20 | 40.46 |
CC(C)=CS(=O)(=O)N1CC1 | CC(C)=CS(=O)(=O)N1CC1 | true | CC(C)CC(C)(C)C1CC1 | C1CN1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.15 |
CC(O)CS(=O)(=O)N(C)C | CC(O)CS(=O)(=O)N(C)C | true | CC(C)CC(C)(C)C(C)C | 167.23 | 39.1546 | -0.7414 | 3 | 1 | 23 | 57.61 | |
CCCNCS(=O)(=O)C=C | C=CS(=O)(=O)CNCCC | false | CCCCCC(C)(C)CC | 163.242 | 42.2775 | 0.5018 | 3 | 1 | 23 | 46.17 | |
CC1C=CC2NC(=S)NC12 | CC1C=CC2NC(=S)NC12 | true | CC1CC2CCC(C)C2C1 | S=C1NC2C=CCC2N1 | 154.238 | 44.7494 | 0.4072 | 1 | 2 | 20 | 24.06 |
CC(=C)NC(=S)N(O)C=N | C=C(C)NC(=S)N(O)C=N | false | CCC(C)C(C)CC(C)C | 159.214 | 42.9569 | 0.69277 | 3 | 3 | 19 | 59.35 | |
CN1C=C2N=CSC2=C1O | Cn1cc2ncsc2c1O | false | CC1CC2CCCC2C1C | c1nc2c[nH]cc2s1 | 154.194 | 40.2558 | 1.3404 | 4 | 1 | 16 | 38.05 |
CC#CS(=O)(=O)C(C)CO | CC#CS(=O)(=O)C(C)CO | true | CCCC(C)(C)C(C)CC | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 | |
C=CCCC1=NSC(=O)N1 | C=CCCc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 156.21 | 41.2527 | 0.95 | 3 | 1 | 18 | 45.75 |
CNC(=S)N1CC(=C)C=C1 | C=C1C=CN(C(=S)NC)C1 | false | CCC(C)C1CCC(C)C1 | C=C1C=CNC1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.27 |
C1CC(=CO1)C1=NC=NS1 | C1=C(c2ncns2)CCO1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2ncns2)CCO1 | 154.194 | 38.455 | 1.2993 | 4 | 0 | 16 | 35.01 |
NC1=NC(=CS1)C#CCO | Nc1nc(C#CCO)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.194 | 40.4902 | 0.0691 | 4 | 2 | 16 | 59.14 |
CON1CCCN(N)C1=S | CON1CCCN(N)C1=S | true | CCC1CCCC(C)C1C | S=C1NCCCN1 | 161.23 | 41.8234 | -0.2859 | 3 | 1 | 21 | 41.73 |
[O-][N+](=O)C1=C2NCC2=NS1 | O=[N+]([O-])c1snc2c1NC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1NC2 | 157.154 | 36.0951 | 0.9768 | 5 | 1 | 13 | 68.06 |
CN1CC(=O)NC(=S)N1C | CN1CC(=O)NC(=S)N1C | true | CC1CC(C)C(C)C(C)C1 | O=C1CNNC(=S)N1 | 159.214 | 41.1337 | -0.8203 | 3 | 1 | 19 | 35.58 |
CN1CC2=NSC=C2C=N1 | CN1Cc2nscc2C=N1 | false | CC1CCC2CCCC2C1 | C1=NNCc2nscc21 | 153.21 | 41.175 | 0.9224 | 4 | 0 | 17 | 28.49 |
OCC=CC1=CC(=O)NS1 | O=c1cc(C=CCO)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 157.194 | 41.0595 | 0.4419 | 3 | 2 | 17 | 53.09 |
NN1C(=N)SC(O)=C1C#C | C#Cc1c(O)sc(=N)n1N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 155.182 | 37.9139 | -0.57023 | 5 | 3 | 15 | 75.03 |
ClC1=COC2=C1CN1CC21 | Clc1coc2c1CN1CC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(o1)C1CN1C2 | 155.584 | 36.869 | 1.8033 | 2 | 0 | 16 | 16.15 |
CC1C(O)CN(C)S1(=O)=O | CC1C(O)CN(C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCCN1 | 165.214 | 37.0186 | -0.989 | 3 | 1 | 21 | 57.61 |
C=CCCCC1=CSN=C1 | C=CCCCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
CCC1=CN2C=CSC2=N1 | CCc1cn2ccsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2ccsc2n1 | 152.222 | 42.447 | 1.9582 | 3 | 0 | 18 | 17.3 |
C#CCC1=NSC(=N1)C#N | C#CCc1nsc(C#N)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 149.178 | 37.161 | 0.58548 | 4 | 0 | 13 | 49.57 |
CCC(C)(N)C1=NN=CS1 | CCC(C)(N)c1nncs1 | false | CCC(C)(C)C1CCCC1 | c1nncs1 | 157.242 | 41.7394 | 1.122 | 4 | 1 | 21 | 51.8 |
CC1=NS(=O)(=O)N=CC1=C | C=C1C=NS(=O)(=O)N=C1C | false | CC1CCC(C)(C)CC1C | C=C1C=NS(=O)(=O)N=C1 | 158.182 | 39.6608 | 0.3327 | 2 | 0 | 16 | 58.86 |
CC1C2CC2COS1(=O)=O | CC1C2CC2COS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)CC2CC2CO1 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
CC=CN(CC#C)C(N)=S | C#CCN(C=CC)C(N)=S | false | CCCC(CCC)C(C)C | 154.238 | 47.1384 | 0.6988 | 1 | 1 | 20 | 29.26 | |
CNN1C=CCCS1(=O)=O | CNN1C=CCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCC=CN1 | 162.214 | 38.4425 | -0.33 | 3 | 1 | 20 | 49.41 |
C=C1CS(=O)(=O)NC(=C)O1 | C=C1CS(=O)(=O)NC(=C)O1 | true | CC1CC(C)CC(C)(C)C1 | C=C1CS(=O)(=O)NC(=C)O1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
NCC1CNC(=S)NC1=C | C=C1NC(=S)NCC1CN | false | CCC1CCC(C)CC1C | C=C1CCNC(=S)N1 | 157.242 | 45.4208 | -0.4473 | 2 | 3 | 21 | 50.08 |
NCCN1CCOS1(=O)=O | NCCN1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)NCCO1 | 166.202 | 35.4992 | -1.4779 | 4 | 1 | 20 | 72.63 |
CNC(=S)N1CC=CC1=O | CNC(=S)N1CC=CC1=O | true | CCC(C)C1CCCC1C | O=C1C=CCN1 | 156.21 | 42.5107 | -0.1109 | 2 | 1 | 18 | 32.34 |
CC12CC3=NSC=C3C1O2 | CC12Cc3nscc3C1O2 | false | CC12CC3CCCC3C1C2 | c1snc2c1C1OC1C2 | 153.206 | 38.049 | 1.5292 | 3 | 0 | 17 | 25.42 |
NC1=CC(C#C)=C(S1)C=C | C#Cc1cc(N)sc1C=C | false | CCC1CC(C)CC1CC | c1ccsc1 | 149.218 | 46.7574 | 1.9546 | 2 | 1 | 17 | 26.02 |
NC1=C(SC(CO)=N1)C=C | C=Cc1sc(CO)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.21 | 42.5402 | 0.8606 | 4 | 2 | 18 | 59.14 |
C=C1CNC2C1NS2(=O)=O | C=C1CNC2C1NS2(=O)=O | true | CC1CCC2C1CC2(C)C | C=C1CNC2C1NS2(=O)=O | 160.198 | 36.7742 | -1.2265 | 3 | 2 | 18 | 58.2 |
C=CS(=O)(=O)C1CN1C=N | C=CS(=O)(=O)C1CN1C=N | true | CCC1CC1C(C)(C)CC | C1CN1 | 160.198 | 38.3945 | -0.20653 | 3 | 1 | 18 | 61 |
CCC(C#C)N(C)C(N)=S | C#CC(CC)N(C)C(N)=S | false | CCC(CC)C(C)C(C)C | 156.254 | 47.4604 | 0.5736 | 1 | 1 | 22 | 29.26 | |
CCCN1SN=C(N)C1=O | CCCn1snc(N)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 159.214 | 41.0774 | 0.297 | 5 | 1 | 19 | 60.91 |
CNC(=S)N(CC#N)C=N | CNC(=S)N(C=N)CC#N | false | CCCC(CC)C(C)CC | 156.214 | 42.7604 | -0.07665 | 3 | 2 | 18 | 62.91 | |
C#CC1=CC2=C(CNC2)S1 | C#Cc1cc2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CNC2 | 149.218 | 42.7977 | 1.3326 | 2 | 1 | 17 | 12.03 |
CCN1C=CC(=C)NC1=S | C=C1C=CN(CC)C(=S)N1 | false | CCC1CCC(C)CC1C | C=C1C=CNC(=S)N1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
CCCC(=C)C1=CN=NS1 | C=C(CCC)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 154.238 | 43.851 | 2.3514 | 3 | 0 | 20 | 25.78 |
ClC1=C2C=NN=C2ON=C1 | Clc1cnoc2nncc1-2 | false | CC1CCCC2CCCC12 | c1cc2cnnc-2on1 | 155.544 | 33.725 | 1.2228 | 4 | 0 | 12 | 51.81 |
CC(N)(C#C)C1=NSC=C1 | C#CC(C)(N)c1ccsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 152.222 | 42.4864 | 0.9502 | 3 | 1 | 18 | 38.91 |
CC(N)C1=C(O)SC(C)=N1 | Cc1nc(C(C)N)c(O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 158.226 | 41.1182 | 1.17682 | 4 | 2 | 20 | 59.14 |
CC1=CSC(=C1)C(N)CN | Cc1csc(C(N)CN)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.254 | 45.0388 | 1.01502 | 3 | 2 | 22 | 52.04 |
CC1CC2OCC2S1(=O)=O | CC1CC2OCC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)CCC2OCC21 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 43.37 |
C=COC1=C2CCC2=NS1 | C=COc1snc2c1CC2 | false | CCCC1CCC2CCC12 | c1snc2c1CC2 | 153.206 | 40.347 | 1.764 | 3 | 0 | 17 | 22.12 |
CC1OS(=O)(=O)C2COC12 | CC1OS(=O)(=O)C2COC12 | true | CC1CC(C)(C)C2CCC12 | O=S1(=O)OCC2OCC21 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 52.6 |
CCC(CS(O)(=O)=O)=CC | CC=C(CC)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 164.226 | 40.4636 | 1.2305 | 2 | 1 | 22 | 54.37 | |
CC1=NOC2=C1C=C(N)S2 | Cc1noc2sc(N)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2cnoc2s1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CC1=CNC2=C1SC(N)=N2 | Cc1c[nH]c2nc(N)sc12 | false | CC1CC2CCC(C)C2C1 | c1cc2scnc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
NS(=O)(=O)N1C=CCC1=C | C=C1CC=CN1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1CC=CN1 | 160.198 | 37.8432 | -0.077 | 2 | 1 | 18 | 63.4 |
CC(=O)S(=O)(=O)C=CC=C | C=CC=CS(=O)(=O)C(C)=O | false | CCCCC(C)(C)C(C)C | 160.194 | 38.9378 | 0.6474 | 3 | 0 | 18 | 51.21 | |
S=C1NCC2NCCC2N1 | S=C1NCC2NCCC2N1 | true | CC1CCC2CCCC2C1 | S=C1NCC2NCCC2N1 | 157.242 | 43.9321 | -0.8054 | 2 | 3 | 21 | 36.09 |
CNC1=COC(=N)C=C1Cl | CNc1coc(=N)cc1Cl | false | CCC1CCC(C)CC1C | N=c1cccco1 | 158.588 | 39.1194 | 1.45417 | 3 | 2 | 17 | 49.02 |
OC1=C(NC=N)NC=C1Cl | N=CNc1[nH]cc(Cl)c1O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.576 | 39.8739 | 1.39267 | 2 | 4 | 16 | 71.9 |
CC1=C(C=NO)C(Cl)=CS1 | Cc1scc(Cl)c1C=NO | false | CCCC1C(C)CCC1C | c1ccsc1 | 175.64 | 43.4465 | 2.51802 | 3 | 1 | 16 | 32.59 |
NC(CCO)CNC(N)=S | NC(=S)NCC(N)CCO | false | CCCC(C)CCC(C)C | 163.246 | 44.4663 | -1.4707 | 3 | 4 | 23 | 84.3 | |
CC1(CC1)NNS(C)(=O)=O | CC1(NNS(C)(=O)=O)CC1 | false | CC(C)(C)CCC1(C)CC1 | C1CC1 | 164.23 | 38.7542 | -0.4073 | 3 | 2 | 22 | 58.2 |
CC(O)=C(O)C1=CC=CS1 | CC(O)=C(O)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 156.206 | 42.1706 | 2.5526 | 3 | 2 | 18 | 40.46 |
CC(C)CS(=O)(=O)C(C)C | CC(C)CS(=O)(=O)C(C)C | true | CC(C)CC(C)(C)C(C)C | 164.27 | 43.7608 | 1.4656 | 2 | 0 | 26 | 34.14 | |
O=S1(=O)ON=CN2CCC12 | O=S1(=O)ON=CN2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)ON=CN2CCC21 | 162.17 | 33.6078 | -0.6785 | 5 | 0 | 16 | 58.97 |
C=CC1=NN=C(CC#N)S1 | C=Cc1nnc(CC#N)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 151.194 | 39.317 | 1.24718 | 4 | 0 | 15 | 49.57 |
CC(=O)C1=NC(C=C)=CS1 | C=Cc1csc(C(C)=O)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CCS(=O)(=O)C(C)CNC | CCS(=O)(=O)C(C)CNC | true | CCCC(C)C(C)(C)CC | 165.258 | 42.8495 | 0.029 | 3 | 1 | 25 | 46.17 | |
CN1SC(CN)=C(Cl)C1=N | Cn1sc(CN)c(Cl)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 177.66 | 42.0461 | 0.67817 | 4 | 2 | 18 | 54.8 |
CN(NC(=S)NC=C)C=O | C=CNC(=S)NN(C)C=O | false | CCCC(C)CC(C)CC | 159.214 | 42.8934 | -0.4028 | 2 | 2 | 19 | 44.37 | |
CC(N)CNC(=S)NC=C | C=CNC(=S)NCC(C)N | false | CCCC(C)CCC(C)C | 159.258 | 47.5828 | -0.0588 | 2 | 3 | 23 | 50.08 | |
S=C1NCCCON=CN1 | S=C1NC=NOCCCN1 | false | CC1CCCCCCCC1 | S=C1NC=NOCCCN1 | 159.214 | 42.7974 | -0.1859 | 3 | 2 | 19 | 45.65 |
O=S1(=O)CC(CO1)C1CN1 | O=S1(=O)CC(C2CN2)CO1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CN2)CO1 | 163.198 | 35.0195 | -1.0656 | 4 | 1 | 19 | 65.31 |
O=S1(=O)C=CC(=C1)C1CN1 | O=S1(=O)C=CC(C2CN2)=C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=CC(C2CN2)=C1 | 157.194 | 37.9335 | -0.2158 | 3 | 1 | 17 | 56.08 |
O=S1(=O)CCCNN=CO1 | O=S1(=O)CCCNN=CO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCNN=CO1 | 164.186 | 35.9835 | -0.7306 | 5 | 1 | 18 | 67.76 |
CN(C=O)C1=C(Cl)C=CN1 | CN(C=O)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 158.588 | 40.2697 | 1.2607 | 1 | 1 | 17 | 36.1 |
CS(=O)(=O)CC1=CC=CN1 | CS(=O)(=O)Cc1ccc[nH]1 | false | CC(C)(C)CC1CCCC1 | c1cc[nH]c1 | 159.21 | 39.3405 | 0.5593 | 2 | 1 | 19 | 49.93 |
CCN(C)C1=CN=C(N)S1 | CCN(C)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.242 | 45.4704 | 1.1814 | 4 | 1 | 21 | 42.15 |
NN1CC=C(C=C)S1(=O)=O | C=CC1=CCN(N)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCN1 | 160.198 | 38.0932 | -0.4246 | 3 | 1 | 18 | 63.4 |
CC(O)S(=O)(=O)C=C(C)N | CC(N)=CS(=O)(=O)C(C)O | false | CC(C)CC(C)(C)C(C)C | 165.214 | 38.545 | -0.4405 | 4 | 2 | 21 | 80.39 | |
CCS(=O)(=O)N(N)C=CC | CC=CN(N)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 164.23 | 40.3012 | 0.0454 | 3 | 1 | 22 | 63.4 | |
OC1CNC2=C1SC(=N)N2 | N=c1[nH]c2c(s1)C(O)CN2 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CCN2 | 157.198 | 37.9739 | 0.01457 | 4 | 4 | 17 | 71.9 |
CCN(OCC#C)C(N)=S | C#CCON(CC)C(N)=S | false | CCCCC(CC)C(C)C | 158.226 | 43.9504 | 0.1167 | 2 | 1 | 20 | 38.49 | |
OC1=CC=C(S1)N1CCC1 | Oc1ccc(N2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(N2CCC2)c1 | 155.222 | 42.8138 | 1.6638 | 3 | 1 | 19 | 23.47 |
N=C1SN=CN1C1COC1 | N=c1sncn1C1COC1 | false | CC1CCCC1C1CCC1 | N=c1sncn1C1COC1 | 157.198 | 35.8147 | -0.00463 | 5 | 1 | 17 | 50.9 |
NCC1=C(SC(=O)N1)C=C | C=Cc1sc(=O)[nH]c1CN | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 156.21 | 42.9221 | 0.5381 | 3 | 2 | 18 | 58.88 |
O=S1(=O)CC2CCCC1N2 | O=S1(=O)CC2CCCC1N2 | true | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2CCCC1N2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
C=C1C2CC2CCS1(=O)=O | C=C1C2CC2CCS1(=O)=O | true | CC1C2CC2CCC1(C)C | C=C1C2CC2CCS1(=O)=O | 158.222 | 39.1408 | 0.9547 | 2 | 0 | 20 | 34.14 |
C=NN1C(=O)CCS1(=O)=O | C=NN1C(=O)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1CCS(=O)(=O)N1 | 162.17 | 34.7988 | -0.8359 | 4 | 0 | 16 | 66.81 |
OCC1CN2SN=CC2=N1 | OCC1CN2SN=CC2=N1 | true | CCC1CC2CCCC2C1 | C1=NSN2CCN=C12 | 157.198 | 41.0978 | -0.291 | 5 | 1 | 17 | 48.19 |
C1OCC1NC1=CN=CS1 | c1ncc(NC2COC2)s1 | false | C1CCC(CC2CCC2)C1 | c1ncc(NC2COC2)s1 | 156.21 | 40.3437 | 0.9538 | 4 | 1 | 18 | 34.15 |
CCONS(=O)(=O)C(C)C | CCONS(=O)(=O)C(C)C | true | CCCCC(C)(C)C(C)C | 167.23 | 38.8175 | 0.2657 | 3 | 1 | 23 | 55.4 | |
NC(=S)N1C=CC=C1C=C | C=Cc1cccn1C(N)=S | false | CCC1CCCC1C(C)C | c1cc[nH]c1 | 152.222 | 46.7064 | 1.2228 | 2 | 1 | 18 | 30.95 |
CC1C2CC1S(=O)(=O)CC2 | CC1C2CCS(=O)(=O)C1C2 | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)CCC2CC1C2 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
C=C(CC1=CN=NS1)C#N | C=C(C#N)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 151.194 | 38.366 | 1.16038 | 4 | 0 | 15 | 49.57 |
CC1CN=C2N(C)SC=C12 | CC1CN=C2C1=CSN2C | false | CC1CCC2C(C)CCC12 | C1=C2CCN=C2NS1 | 154.238 | 44.903 | 1.5121 | 3 | 0 | 20 | 15.6 |
CCC(C)(C)OS(C)(=O)=O | CCC(C)(C)OS(C)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 166.242 | 40.2988 | 1.1512 | 3 | 0 | 24 | 43.37 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.