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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CS(=O)(=O)C1OC=C | C=COC1C(O)CS1(=O)=O | false | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 164.182 | 34.8636 | -0.7381 | 4 | 1 | 18 | 63.6 |
O=S1(=O)NNC(C=C1)C#C | C#CC1C=CS(=O)(=O)NN1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCNN1 | 158.182 | 36.9522 | -1.0605 | 3 | 2 | 16 | 58.2 |
CCN1C(=N)SC=C1C=C | C=Cc1csc(=N)n1CC | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 154.238 | 43.9287 | 1.69197 | 3 | 1 | 20 | 28.78 |
CC1C2COC1S(=O)(=O)O2 | CC1C2COC1S(=O)(=O)O2 | true | CC1C2CCC1C(C)(C)C2 | O=S1(=O)OC2COC1C2 | 164.182 | 32.6968 | -0.2926 | 4 | 0 | 18 | 52.6 |
NC1=CC(Cl)=CC=C1C#N | N#Cc1ccc(Cl)cc1N | false | CCC1CCC(C)CC1C | c1ccccc1 | 152.584 | 40.5794 | 1.79388 | 2 | 1 | 15 | 49.81 |
NC1=C(C=C)C(NO)=NS1 | C=Cc1c(NO)nsc1N | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.198 | 42.0266 | 1.1694 | 5 | 3 | 17 | 71.17 |
C=CN1C(=O)SN=C1C=C | C=Cc1nsc(=O)n1C=C | false | CCC1CCC(C)C1CC | O=c1[nH]cns1 | 154.194 | 42.852 | 1.0483 | 4 | 0 | 16 | 34.89 |
CCCNC(=S)NC=CC | CC=CNC(=S)NCCC | false | CCCCC(C)CCCC | 158.27 | 48.8414 | 1.3941 | 1 | 2 | 24 | 24.06 | |
CC1N(C)C2=NSC(O)=C12 | CC1c2c(nsc2O)N1C | false | CC1CCC2C(C)C(C)C12 | c1snc2c1CN2 | 156.21 | 40.5968 | 1.3595 | 4 | 1 | 18 | 36.36 |
C=CC(C#N)C1=NN=NS1 | C=CC(C#N)c1nnns1 | false | CCC(CC)C1CCCC1 | c1nnns1 | 152.182 | 36.255 | 0.72628 | 5 | 0 | 14 | 62.46 |
NC(=S)NN=COCC=C | C=CCOC=NNC(N)=S | false | CCCCCCCC(C)C | 159.214 | 44.5621 | -0.0345 | 3 | 2 | 19 | 59.64 | |
CC1CCNC(=S)N2CC12 | CC1CCNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | S=C1NCCCC2CN12 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.04 |
CC(C=C)C(O)S(N)(=O)=O | C=CC(C)C(O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 165.214 | 38.475 | -0.5846 | 3 | 2 | 21 | 80.39 | |
CC1(C)NC(=S)NC1(C)C | CC1(C)NC(=S)NC1(C)C | true | CC1CC(C)(C)C(C)(C)C1 | S=C1NCCN1 | 158.27 | 47.0274 | 1.0213 | 1 | 2 | 24 | 24.06 |
CNC1=C(C#C)C(Cl)=CN1 | C#Cc1c(Cl)c[nH]c1NC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 154.6 | 43.2844 | 1.6911 | 1 | 2 | 17 | 27.82 |
C=C1C2NC(=S)NC1C=C2 | C=C1C2C=CC1NC(=S)N2 | false | CC1CC2CCC(C1)C2C | C=C1C2C=CC1NC(=S)N2 | 152.222 | 44.7254 | 0.3273 | 1 | 2 | 18 | 24.06 |
CCC(C)(CO)NC(N)=S | CCC(C)(CO)NC(N)=S | true | CCC(C)(CC)CC(C)C | 162.258 | 45.7029 | -0.0194 | 2 | 3 | 24 | 58.28 | |
CC=C1CON(C)S1(=O)=O | CC=C1CON(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CONS1(=O)=O | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
CC1=C2CCNN2SC1=O | Cc1c2n(sc1=O)NCC2 | false | CC1CC2CCCC2C1C | O=c1cc2n(s1)NCC2 | 156.21 | 41.2477 | 0.31782 | 4 | 1 | 18 | 34.03 |
NC1CC2=C(N=NS2)C1O | NC1Cc2snnc2C1O | false | CC1CC2CCCC2C1C | C1Cc2nnsc2C1 | 157.198 | 36.5482 | -0.5451 | 5 | 2 | 17 | 72.03 |
CCCS(=O)(=O)C=NN=C | C=NN=CS(=O)(=O)CCC | false | CCCCC(C)(C)CCC | 162.214 | 42.1188 | 0.4551 | 4 | 0 | 20 | 58.86 | |
CCC1=NNS(=O)(=O)C1O | CCC1=NNS(=O)(=O)C1O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=NN1 | 164.186 | 35.7883 | -0.9962 | 4 | 2 | 18 | 78.76 |
CC(C=C)C1=CSC(=O)N1 | C=CC(C)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 155.222 | 43.5517 | 1.7259 | 2 | 1 | 19 | 32.86 |
CC=CS(=O)(=O)CC(N)=O | CC=CS(=O)(=O)CC(N)=O | true | CCCC(C)(C)CC(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 | |
NC1C2(CC2)NNS1(=O)=O | NC1C2(CC2)NNS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CC2)NN1 | 163.202 | 35.1316 | -1.7586 | 4 | 3 | 19 | 84.22 |
OC1C2OC(=C)C1S2(=O)=O | C=C1OC2C(O)C1S2(=O)=O | false | CC1CC2C(C)C1C2(C)C | C=C1OC2CC1S2(=O)=O | 162.166 | 32.7276 | -0.9857 | 4 | 1 | 16 | 63.6 |
CN1C(=S)NC(=N)C11CC1 | CN1C(=S)NC(=N)C12CC2 | false | CC1CC(C)C2(CC2)C1C | N=C1NC(=S)NC12CC2 | 155.226 | 43.1884 | 0.31617 | 2 | 2 | 19 | 39.12 |
OCC1=CSC2=C1OCC2 | OCc1csc2c1OCC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCO2 | 156.206 | 39.4408 | 1.1753 | 3 | 1 | 18 | 29.46 |
C=CC(C=O)C1=NSC=N1 | C=CC(C=O)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 154.194 | 38.911 | 1.0066 | 4 | 0 | 16 | 42.85 |
ClC1=CNC=C1NC1CC1 | Clc1c[nH]cc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(NC2CC2)c[nH]1 | 156.616 | 42.4474 | 2.2424 | 1 | 2 | 19 | 27.82 |
O=S1(=O)OC=C2C=NNC12 | O=S1(=O)OC=C2C=NNC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OC=C2C=NNC21 | 160.154 | 33.5035 | -0.8546 | 5 | 1 | 14 | 67.76 |
NC1=NSC2=C1C=COC2 | Nc1nsc2c1C=COC2 | false | CC1CCC2CCCCC12 | C1=Cc2cnsc2CO1 | 154.194 | 40.3494 | 1.2262 | 4 | 1 | 16 | 48.14 |
C#CCON=C1SC=CS1 | C#CCON=c1sccs1 | false | CCCCCC1CCCC1 | N=c1sccs1 | 171.246 | 42.544 | 1.2751 | 4 | 0 | 15 | 21.59 |
OC1=CSC=C1C(=C)C#N | C=C(C#N)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 151.19 | 40.6308 | 1.99048 | 3 | 1 | 15 | 44.02 |
N#CC1=COC2=C1SC=C2 | N#Cc1coc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2o1 | 149.174 | 38.806 | 2.36598 | 3 | 0 | 13 | 36.93 |
CC1C2C1(O)CCS2(=O)=O | CC1C2C1(O)CCS2(=O)=O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)CCC2CC21 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
CC1=CS(=O)(=O)C2CC2N1 | CC1=CS(=O)(=O)C2CC2N1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)C=CNC2CC21 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
CCC1=C(C)C=C(S1)C#C | C#Cc1cc(C)c(CC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 150.246 | 46.369 | 2.60022 | 1 | 0 | 20 | 0 |
COC1=C2CC(C)C2=NS1 | COc1snc2c1CC2C | false | CCC1CCC2C(C)CC12 | c1snc2c1CC2 | 155.222 | 40.785 | 1.8113 | 3 | 0 | 19 | 22.12 |
C1C2C=CC3=CSC=C3C12 | C1=CC2CC2c2cscc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2CC2c2cscc21 | 148.23 | 44.201 | 2.8784 | 1 | 0 | 18 | 0 |
NN1C2CC2COS1(=O)=O | NN1C2CC2COS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)NC2CC2CO1 | 164.186 | 32.7932 | -1.1744 | 4 | 1 | 18 | 72.63 |
NC1=C(C=CS1)C(O)C=C | C=CC(O)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.222 | 43.8882 | 1.5497 | 3 | 2 | 19 | 46.25 |
CC1CON=C(C)S1(=O)=O | CC1=NOCC(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | O=S1(=O)C=NOCC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
O=C1CC2=CNSC2=NN1 | O=C1CC2=CNSC2=NN1 | true | CC1CCC2CCCC2C1 | O=C1CC2=CNSC2=NN1 | 155.182 | 39.0044 | -0.0449 | 4 | 2 | 15 | 53.49 |
CC=CN1NC(=O)SC1=N | CC=Cn1[nH]c(=O)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH][nH]c(=O)s1 | 157.198 | 39.7884 | 0.20797 | 4 | 2 | 17 | 61.64 |
CN1C2CC2N=CNC1=S | CN1C(=S)NC=NC2CC21 | false | CC1CCCC2CC2C1C | S=C1NC=NC2CC2N1 | 155.226 | 44.1817 | -0.0245 | 2 | 1 | 19 | 27.63 |
CC1=CC(O)C2=C1SC=C2 | CC1=CC(O)c2ccsc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2sccc2C1 | 152.218 | 42.9298 | 2.1984 | 2 | 1 | 18 | 20.23 |
CC1=NSC(=N1)C#CC#N | Cc1nsc(C#CC#N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 149.178 | 37.137 | 0.7216 | 4 | 0 | 13 | 49.57 |
NCC1=CC=C(Cl)C(=O)N1 | NCc1ccc(Cl)c(=O)[nH]1 | false | CCC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 158.588 | 39.9641 | 0.487 | 2 | 2 | 17 | 58.88 |
CC1(C)OS(=O)(=O)C2OC12 | CC1(C)OS(=O)(=O)C2OC21 | false | CC1(C)CC(C)(C)C2CC21 | O=S1(=O)OCC2OC21 | 164.182 | 32.7448 | -0.1501 | 4 | 0 | 18 | 55.9 |
OCC1=C(C=CS1)N1CC1 | OCc1sccc1N1CC1 | false | CCC1CCCC1C1CC1 | c1cc(N2CC2)cs1 | 155.222 | 42.4548 | 1.0604 | 3 | 1 | 19 | 23.24 |
C1C=NN=C1C1=NC=CS1 | C1=NN=C(c2nccs2)C1 | false | C1CCC(C2CCCC2)C1 | C1=NN=C(c2nccs2)C1 | 151.194 | 41.76 | 1.3217 | 4 | 0 | 15 | 37.61 |
CNC1=C(SN=C1)C(C)C | CNc1cnsc1C(C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.254 | 45.7497 | 2.3082 | 3 | 1 | 22 | 24.92 |
CC1CNC(=S)NC(=C)O1 | C=C1NC(=S)NCC(C)O1 | false | CC1CCC(C)CC(C)C1 | C=C1NC(=S)NCCO1 | 158.226 | 43.4234 | 0.3404 | 2 | 2 | 20 | 33.29 |
C#CC1CC2=C(C1)N=CS2 | C#CC1Cc2ncsc2C1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCC2 | 149.218 | 41.845 | 1.4911 | 2 | 0 | 17 | 12.89 |
CC=CCC1=NSC=C1N | CC=CCc1nscc1N | false | CCCCC1CCCC1C | c1cnsc1 | 154.238 | 45.0444 | 1.8439 | 3 | 1 | 20 | 38.91 |
NS(=O)(=O)OC1=CC=CN1 | NS(=O)(=O)Oc1ccc[nH]1 | false | CC(C)(C)CC1CCCC1 | c1cc[nH]c1 | 162.17 | 34.5279 | -0.403 | 3 | 2 | 16 | 85.18 |
C=CCC1=NC=C(S1)C#C | C#Cc1cnc(CC=C)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 149.218 | 43.95 | 1.8529 | 2 | 0 | 17 | 12.89 |
NC1CC2=C(C1)SC(=N)N2 | N=c1[nH]c2c(s1)CC(N)C2 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2c(s1)CCC2 | 155.226 | 39.9078 | -0.01843 | 3 | 3 | 19 | 65.66 |
CC1C2OC2C2=C1C=NS2 | CC1c2cnsc2C2OC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1CC1OC21 | 153.206 | 38.143 | 1.7001 | 3 | 0 | 17 | 25.42 |
CC=C(CN)C1=NC=NS1 | CC=C(CN)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
CN1NC2=CSC=C2N=C1 | CN1C=Nc2cscc2N1 | false | CC1CCC2CCCC2C1 | C1=Nc2cscc2NN1 | 153.21 | 43.8567 | 1.6802 | 4 | 1 | 17 | 27.63 |
CC1CN2C1CN(O)C2=S | CC1CN2C(=S)N(O)CC12 | false | CC1CC2C(C)CC2C1C | S=C1NCC2CCN12 | 158.226 | 40.7485 | 0.2964 | 2 | 1 | 20 | 26.71 |
O=C1OCCCCS1(=O)=O | O=C1OCCCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1OCCCCS1(=O)=O | 164.182 | 34.3688 | 0.3316 | 4 | 0 | 18 | 60.44 |
S=C1NNCC#CC=CN1 | S=C1NC=CC#CCNN1 | false | CC1CCCCCCCC1 | S=C1NC=CC#CCNN1 | 153.21 | 43.7881 | -0.5142 | 2 | 3 | 17 | 36.09 |
COC1=NC2=C(N1)SC=N2 | COc1nc2ncsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2ncsc2[nH]1 | 155.182 | 38.3177 | 1.028 | 4 | 1 | 15 | 50.8 |
CC(=C)CCS(=O)(=O)CO | C=C(C)CCS(=O)(=O)CO | false | CCC(C)(C)CCC(C)C | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
CS(=O)(=O)N1CC(C1)C#N | CS(=O)(=O)N1CC(C#N)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 160.198 | 35.5198 | -0.59862 | 3 | 0 | 18 | 61.17 |
CC1=C(O)C(=CS1)C(N)=O | Cc1scc(C(N)=O)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.194 | 39.2387 | 0.86102 | 3 | 2 | 17 | 63.32 |
O=CNCC1NCS1(=O)=O | O=CNCC1NCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 164.186 | 34.7772 | -1.966 | 4 | 2 | 18 | 75.27 |
C=CC12CN1S(=O)(=O)NC2 | C=CC12CNS(=O)(=O)N1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)NCC2CN21 | 160.198 | 36.5565 | -0.9252 | 2 | 1 | 18 | 49.18 |
O=S1(=O)CC=CN=CNN1 | O=S1(=O)CC=CN=CNN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=CN=CNN1 | 161.186 | 37.6902 | -1.034 | 4 | 2 | 17 | 70.56 |
N#CC1=NC2=C(S1)C=CN2 | N#Cc1nc2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2[nH]1 | 149.178 | 38.6857 | 1.49608 | 3 | 1 | 13 | 52.47 |
NC(C=CC#C)S(O)(=O)=O | C#CC=CC(N)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 161.182 | 37.497 | -0.6516 | 3 | 2 | 17 | 80.39 | |
ClC1=C(CON=C)SC=C1 | C=NOCc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 175.64 | 43.667 | 2.5337 | 3 | 0 | 16 | 21.59 |
CN(CCN)C(=S)N1CC1 | CN(CCN)C(=S)N1CC1 | true | CCCC(C)C(C)C1CC1 | C1CN1 | 159.258 | 45.8554 | -0.5226 | 2 | 1 | 23 | 32.27 |
CN=CN1C=C(C)SC1=N | CN=Cn1cc(C)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 155.226 | 42.7147 | 0.84369 | 4 | 1 | 19 | 41.14 |
CNC(N)=CS(=O)(=O)OC | CNC(N)=CS(=O)(=O)OC | true | CCC(C)CC(C)(C)CC | 166.202 | 37.2589 | -1.0604 | 5 | 2 | 20 | 81.42 | |
O=C(NC1=CSC=N1)C#C | C#CC(=O)Nc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 152.178 | 39.5767 | 0.7148 | 3 | 1 | 14 | 41.99 |
CC(O)CCC1=NC=CS1 | CC(O)CCc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.238 | 42.1158 | 1.4565 | 3 | 1 | 21 | 33.12 |
CC1=CSC2=C1OC(N)=C2 | Cc1csc2cc(N)oc12 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
CC1CCS(=O)(=O)C(=O)N1 | CC1CCS(=O)(=O)C(=O)N1 | true | CC1CCC(C)(C)C(C)C1 | O=C1NCCCS1(=O)=O | 163.198 | 36.3975 | -0.097 | 3 | 1 | 19 | 63.24 |
CS(=O)(=O)C1=NOC=C1N | CS(=O)(=O)c1nocc1N | false | CC1CCCC1C(C)(C)C | c1cnoc1 | 162.17 | 34.0252 | -0.3397 | 5 | 1 | 16 | 86.19 |
O=S1(=O)CCC=C1CC#C | C#CCC1=CCCS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 156.206 | 39.9368 | 0.7121 | 2 | 0 | 18 | 34.14 |
CCN1CC(O)CNC1=S | CCN1CC(O)CNC1=S | true | CCC1CC(C)CCC1C | S=C1NCCCN1 | 160.242 | 43.8545 | -0.4427 | 2 | 2 | 22 | 35.5 |
C#CC1CN1C1=NSC=N1 | C#CC1CN1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(N2CC2)ns1 | 151.194 | 39.876 | 0.3599 | 4 | 0 | 15 | 28.79 |
CC1=C(OC=C1)S(N)(=O)=O | Cc1ccoc1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | c1ccoc1 | 161.182 | 34.8182 | 0.23542 | 3 | 1 | 17 | 73.3 |
CN1C=C(Cl)C(=N1)C(C)=C | C=C(C)c1nn(C)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cn[nH]c1 | 156.616 | 42.926 | 2.1066 | 2 | 0 | 19 | 17.82 |
CCC1=COC(OC)=C1Cl | CCc1coc(OC)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 160.6 | 39.648 | 2.504 | 2 | 0 | 19 | 22.37 |
CN1N=C(C)C2=C1N=CS2 | Cc1nn(C)c2ncsc12 | false | CC1CC(C)C2CCCC12 | c1nc2[nH]ncc2s1 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
C=CN1C(=N)SN=C1C#C | C#Cc1nsc(=N)n1C=C | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 151.194 | 40.2807 | 0.50587 | 4 | 1 | 15 | 41.67 |
O=CC1CN2SN=CC2=N1 | O=CC1CN2SN=CC2=N1 | true | CCC1CC2CCCC2C1 | C1=NSN2CCN=C12 | 155.182 | 40.076 | -0.0844 | 5 | 0 | 15 | 45.03 |
CNN1CS(=O)(=O)CC1=O | CNN1CS(=O)(=O)CC1=O | true | CCC1CC(C)(C)CC1C | O=C1CS(=O)(=O)CN1 | 164.186 | 34.5595 | -1.6647 | 4 | 1 | 18 | 66.48 |
O=CC1CC2=C(C1)C=NS2 | O=CC1Cc2cnsc2C1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CCC2 | 153.206 | 39.076 | 1.0568 | 3 | 0 | 17 | 29.96 |
CC12CC(C1)NNC(=S)N2 | CC12CC(C1)NNC(=S)N2 | true | CC1CCC2CC(C)(C1)C2 | S=C1NNC2CC(C2)N1 | 157.242 | 43.4321 | -0.1102 | 2 | 3 | 21 | 36.09 |
CC=CC1=C(O)NSC1=O | CC=Cc1c(O)[nH]sc1=O | false | CCCC1C(C)CCC1C | O=c1cc[nH]s1 | 157.194 | 41.3125 | 1.1751 | 3 | 2 | 17 | 53.09 |
NC1=CC2=C(CNN=C2)S1 | Nc1cc2c(s1)CNN=C2 | false | CC1CC2CCCCC2C1 | C1=NNCc2sccc21 | 153.21 | 43.1651 | 0.7674 | 4 | 2 | 17 | 50.41 |
CC(=C)N=CNS(N)(=O)=O | C=C(C)N=CNS(N)(=O)=O | false | CC(C)CCCC(C)(C)C | 163.202 | 39.5489 | -0.6586 | 3 | 2 | 19 | 84.55 | |
CC(O)CC(=C)NC(N)=S | C=C(CC(C)O)NC(N)=S | false | CC(C)CC(C)CC(C)C | 160.242 | 45.3589 | 0.1042 | 2 | 3 | 22 | 58.28 | |
CC(COC=C)S(O)(=O)=O | C=COCC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.198 | 37.1596 | 0.4228 | 3 | 1 | 20 | 63.6 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.