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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1OCC2OC1S2(=O)=O | CC1OCC2OC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=S1(=O)C2COCC1O2 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 52.6 |
CNS(=O)(=O)C#CCOC | CNS(=O)(=O)C#CCOC | true | CCCCCC(C)(C)CC | 163.198 | 37.6315 | -0.8571 | 3 | 1 | 19 | 55.4 | |
OC(C=O)C1CCS1(=O)=O | O=CC(O)C1CCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 164.182 | 34.2626 | -1.2667 | 4 | 1 | 18 | 71.44 |
O=C1CNC1C1=NSC=C1 | O=C1CNC1c1ccsn1 | false | CC1CCC1C1CCCC1 | O=C1CNC1c1ccsn1 | 154.194 | 37.8647 | 0.3565 | 4 | 1 | 16 | 41.99 |
CNC(=S)N1CC(=O)CN1 | CNC(=S)N1CC(=O)CN1 | true | CCC(C)C1CCC(C)C1 | O=C1CNNC1 | 159.214 | 41.3734 | -1.12 | 3 | 2 | 19 | 44.37 |
C=C1NC(=O)C=CS1(=O)=O | C=C1NC(=O)C=CS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | C=C1NC(=O)C=CS1(=O)=O | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
ClC1=CN(CC2CN2)N=C1 | Clc1cnn(CC2CN2)c1 | false | CC1CCC(CC2CC2)C1 | c1cnn(CC2CN2)c1 | 157.604 | 39.0277 | 0.5083 | 3 | 1 | 18 | 39.76 |
O=C1C(=NNS1(=O)=O)C#C | C#CC1=NNS(=O)(=O)C1=O | false | CCC1CCC(C)(C)C1C | O=C1C=NNS1(=O)=O | 158.138 | 33.3305 | -1.5648 | 4 | 1 | 12 | 75.6 |
CCC1=NC2=C(COC2)S1 | CCc1nc2c(s1)COC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)COC2 | 155.222 | 39.985 | 1.7357 | 3 | 0 | 19 | 22.12 |
CS(=O)(=O)CC1(CN1)C=C | C=CC1(CS(C)(=O)=O)CN1 | false | CCC1(CC(C)(C)C)CC1 | C1CN1 | 161.226 | 40.6415 | -0.441 | 3 | 1 | 21 | 56.08 |
CC1=NSC(C)=C1C1CO1 | Cc1nsc(C)c1C1CO1 | false | CC1CCC(C)C1C1CC1 | c1nscc1C1CO1 | 155.222 | 40.281 | 1.83124 | 3 | 0 | 19 | 25.42 |
OCCS(=O)(=O)N1CCC1 | O=S(=O)(CCO)N1CCC1 | false | CCCC(C)(C)C1CCC1 | C1CNC1 | 165.214 | 37.0626 | -0.9858 | 3 | 1 | 21 | 57.61 |
COC1=C(C)C(=N)N(C)S1 | COc1sn(C)c(=N)c1C | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 158.226 | 40.4337 | 0.88309 | 4 | 1 | 20 | 38.01 |
NC1=CN(O)C2=CSN=C12 | Nc1cn(O)c2csnc12 | false | CC1CC(C)C2CCCC12 | c1cc2nscc2[nH]1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
CN1C(=S)NCC(=C)C1=C | C=C1CNC(=S)N(C)C1=C | false | CC1CCC(C)C(C)C1C | C=C1CNC(=S)NC1=C | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.27 |
N=C1SNC(=C1)C1CCC1 | N=c1cc(C2CCC2)[nH]s1 | false | CC1CCC(C2CCC2)C1 | N=c1cc(C2CCC2)[nH]s1 | 154.238 | 41.1164 | 1.82317 | 2 | 2 | 20 | 39.64 |
O=S1(=O)NC2CC(C2)C=C1 | O=S1(=O)C=CC2CC(C2)N1 | false | CC1(C)CCC2CC(C2)C1 | O=S1(=O)C=CC2CC(C2)N1 | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
ClC1=CNC2=C1CNC=N2 | Clc1c[nH]c2c1CNC=N2 | false | CC1CCC2CCCCC12 | C1=Nc2[nH]ccc2CN1 | 155.588 | 40.7944 | 1.4311 | 2 | 2 | 16 | 40.18 |
CC(=NN)C1=CC(C)=CS1 | CC(=NN)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.238 | 45.4544 | 1.73922 | 3 | 1 | 20 | 38.38 |
CC1=C(SC=C1C=C)C#N | C=Cc1csc(C#N)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 149.218 | 43.862 | 2.5712 | 2 | 0 | 17 | 23.79 |
NC(=S)NCC#CCC=C | C=CCC#CCNC(N)=S | false | CCCCCCCC(C)C | 154.238 | 47.3781 | 0.3991 | 1 | 2 | 20 | 38.05 | |
CN=C(C)N1C=CC(Cl)=C1 | CN=C(C)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 156.616 | 43.873 | 2.0378 | 2 | 0 | 19 | 17.29 |
NN1CC2OC2CNC1=S | NN1CC2OC2CNC1=S | true | CC1CCC2CC2CC1C | S=C1NCC2OC2CN1 | 159.214 | 40.1551 | -1.1824 | 3 | 2 | 19 | 53.82 |
NN1C=CC(C#C)S1(=O)=O | C#CC1C=CN(N)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 158.182 | 36.7072 | -0.979 | 3 | 1 | 16 | 63.4 |
NC1=CC(Cl)=C(O1)C1CC1 | Nc1cc(Cl)c(C2CC2)o1 | false | CC1CC(C)C(C2CC2)C1 | c1coc(C2CC2)c1 | 157.6 | 40.1054 | 2.3926 | 2 | 1 | 18 | 39.16 |
OCC(=C)N1SC(=N)N=C1 | C=C(CO)n1cnc(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 157.198 | 38.3745 | -0.11293 | 5 | 2 | 17 | 61.9 |
CC(O)S(=O)(=O)C=C(C)C | CC(C)=CS(=O)(=O)C(C)O | false | CC(C)CC(C)(C)C(C)C | 164.226 | 40.0316 | 0.6632 | 3 | 1 | 22 | 54.37 | |
O=S1(=O)CC=CCC=CN1 | O=S1(=O)CC=CCC=CN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=CCC=CN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
C=COCCC1=NSC=N1 | C=COCCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 156.21 | 39.762 | 1.2407 | 4 | 0 | 18 | 35.01 |
CCN(CC#N)C(=S)NC | CCN(CC#N)C(=S)NC | true | CCCC(CC)C(C)CC | 157.242 | 44.5177 | 0.33618 | 2 | 1 | 21 | 39.06 | |
OCC1(O)CCS(=O)(=O)C1 | O=S1(=O)CCC(O)(CO)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCC1 | 166.198 | 35.3064 | -1.4717 | 4 | 2 | 20 | 74.6 |
CCCC1=CC(CC)=CS1 | CCCc1cc(CC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.278 | 47.692 | 3.263 | 1 | 0 | 24 | 0 |
NC1COS(=O)(=O)CC1N | NC1COS(=O)(=O)CC1N | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCCCO1 | 166.202 | 35.6896 | -1.999 | 5 | 2 | 20 | 95.41 |
O=S1(=O)CNCCCCO1 | O=S1(=O)CNCCCCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CNCCCCO1 | 165.214 | 36.9755 | -0.3263 | 4 | 1 | 21 | 55.4 |
CS(=O)(=O)C(NC=O)C=C | C=CC(NC=O)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.198 | 38.0285 | -0.7109 | 3 | 1 | 19 | 63.24 | |
CCC1=C(Cl)C(C=O)=NS1 | CCc1snc(C=O)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 175.64 | 41.8895 | 2.1714 | 3 | 0 | 16 | 29.96 |
CC1ONS(=O)(=O)C1CN | CC1ONS(=O)(=O)C1CN | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCON1 | 166.202 | 35.4449 | -1.4332 | 4 | 2 | 20 | 81.42 |
ClC1=CSC=C1CON=C | C=NOCc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 175.64 | 43.667 | 2.5337 | 3 | 0 | 16 | 21.59 |
COC(C)C1=C(Cl)C=NO1 | COC(C)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 161.588 | 36.937 | 2.0354 | 3 | 0 | 18 | 35.26 |
CN(CC=C)CS(O)(=O)=O | C=CCN(C)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 165.214 | 39.2426 | -0.0505 | 3 | 1 | 21 | 57.61 | |
NC1=C(SC=N1)N1CCC1 | Nc1ncsc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1ncc(N2CCC2)s1 | 155.226 | 43.3564 | 0.9354 | 4 | 1 | 19 | 42.15 |
OC1CCC2=C1C(O)=CS2 | Oc1csc2c1C(O)CC2 | false | CC1CCC2CCC(C)C12 | c1cc2c(s1)CCC2 | 156.206 | 39.2646 | 1.4333 | 3 | 2 | 18 | 40.46 |
NC1=C(C=O)C(C=C)=CS1 | C=Cc1csc(N)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.206 | 44.2099 | 1.7858 | 3 | 1 | 17 | 43.09 |
COC1=CC(C#C)=C(O)S1 | C#Cc1cc(OC)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.19 | 40.4708 | 1.4436 | 3 | 1 | 16 | 29.46 |
CC1N(C)S(=O)(=O)C1(C)N | CC1N(C)S(=O)(=O)C1(C)N | true | CC1C(C)C(C)(C)C1(C)C | O=S1(=O)CCN1 | 164.23 | 38.7372 | -0.675 | 3 | 1 | 22 | 63.4 |
N=C1NCC2=C1SC(=O)N2 | N=C1NCc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | N=C1NCc2[nH]c(=O)sc21 | 155.182 | 38.6081 | -0.13503 | 3 | 3 | 15 | 68.74 |
ON=CC#CC1=NSN=C1 | ON=CC#Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 153.166 | 37.0655 | 0.3496 | 5 | 1 | 13 | 58.37 |
O=S1(=O)CC2OC=CC2O1 | O=S1(=O)CC2OC=CC2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2OC=CC2O1 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
CC12CC(C1N)S(=O)(=O)O2 | CC12CC(C1N)S(=O)(=O)O2 | true | CC1C2CC1(C)CC2(C)C | O=S1(=O)OC2CC1C2 | 163.198 | 34.7902 | -0.7953 | 4 | 1 | 19 | 69.39 |
CC1=C(SC(=C1)C#C)C=C | C#Cc1cc(C)c(C=C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 148.23 | 47.082 | 2.68082 | 1 | 0 | 18 | 0 |
NS(=O)(=O)CC1OC1C=C | C=CC1OC1CS(N)(=O)=O | false | CCC1CC1CC(C)(C)C | C1CO1 | 163.198 | 36.8322 | -0.7717 | 3 | 1 | 19 | 72.69 |
CC(=O)NC1=C(C)SN=C1 | CC(=O)Nc1cnsc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.21 | 41.1547 | 1.40992 | 3 | 1 | 18 | 41.99 |
CC1NC1CONC(N)=S | CC1NC1CONC(N)=S | true | CC(C)CCCC1CC1C | C1CN1 | 161.23 | 42.2588 | -0.8885 | 3 | 3 | 21 | 69.22 |
CC1CCC(C)(O)S1(=O)=O | CC1CCC(C)(O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCC1 | 164.226 | 38.2396 | 0.292 | 3 | 1 | 22 | 54.37 |
C(NC1=CSC=C1)C1CN1 | c1cc(NCC2CN2)cs1 | false | C1CCC(CCC2CC2)C1 | c1cc(NCC2CN2)cs1 | 154.238 | 44.5994 | 1.1318 | 3 | 2 | 20 | 33.97 |
CCC1=C(CN)SC(C)=C1 | CCc1cc(C)sc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 155.266 | 46.3254 | 2.07762 | 2 | 1 | 23 | 26.02 |
ClC1=CC(Cl)=CC(=N)N=C1 | N=c1cc(Cl)cc(Cl)cn1 | false | CC1CCC(C)CC(C)C1 | N=c1cccccn1 | 175.018 | 40.1117 | 1.86787 | 2 | 1 | 14 | 36.74 |
CON=C1C=C(C)SN1N | CON=c1cc(C)sn1N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 159.214 | 39.7684 | 0.03392 | 5 | 1 | 19 | 52.54 |
OC1=CC2=C(N1)SC=C2Cl | Oc1cc2c(Cl)csc2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 173.624 | 42.8505 | 2.5884 | 2 | 2 | 14 | 36.02 |
ON1CC2=C(SC=C2)N=C1 | ON1C=Nc2sccc2C1 | false | CC1CCC2CCCC2C1 | C1=Nc2sccc2CN1 | 154.194 | 39.8005 | 1.6127 | 4 | 1 | 16 | 35.83 |
COC1=CC2=C(CNC2)S1 | COc1cc2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CNC2 | 155.222 | 41.4147 | 1.3599 | 3 | 1 | 19 | 21.26 |
O=S1(=O)CNC11C=NN=C1 | O=S1(=O)CNC12C=NN=C2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CNC12C=NN=C2 | 159.17 | 36.6375 | -1.2716 | 5 | 1 | 15 | 70.89 |
ClC1=CN=NC2=C1N=CO2 | Clc1cnnc2ocnc12 | false | CC1CCCC2CCCC12 | c1cc2ncoc2nn1 | 155.544 | 34.609 | 1.2712 | 4 | 0 | 12 | 51.81 |
CC(=CC1=NN=CS1)C#C | C#CC(C)=Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
CC1(CC1)NC1=NSN=C1 | CC1(Nc2cnsn2)CC1 | false | CC1(CC2CCCC2)CC1 | c1nsnc1NC1CC1 | 155.226 | 41.1707 | 1.5025 | 4 | 1 | 19 | 37.81 |
CC(N)(CCN)S(N)(=O)=O | CC(N)(CCN)S(N)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 167.234 | 39.371 | -1.7014 | 4 | 3 | 23 | 112.2 | |
CCC1=CC2=CSN=C2C1 | CCC1=Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2csnc2C1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
OC1=CSC(=N1)C(=C)C#N | C=C(C#N)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.178 | 38.4258 | 1.38548 | 4 | 1 | 14 | 56.91 |
NCCC(=CN)S(O)(=O)=O | NC=C(CCN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.202 | 37.4904 | -0.9769 | 4 | 3 | 20 | 106.41 | |
CN1CCC2CC2NC1=S | CN1CCC2CC2NC1=S | true | CC1CCC2CC2CC1C | S=C1NCCC2CC2N1 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.27 |
CC(C#C)C1=CSC(=N)N1 | C#CC(C)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 152.222 | 41.7724 | 1.29237 | 2 | 2 | 18 | 39.64 |
NCC1=NS(=O)(=O)C=C1N | NCC1=NS(=O)(=O)C=C1N | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 161.186 | 37.6796 | -1.4704 | 4 | 2 | 17 | 98.54 |
OCC1CCC2=NSC=C12 | OCC1CCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCC2 | 155.222 | 40.2618 | 1.1652 | 3 | 1 | 19 | 33.12 |
S=C1NOC2CNCC2N1 | S=C1NOC2CNCC2N1 | true | CC1CCC2CCCC2C1 | S=C1NOC2CNCC2N1 | 159.214 | 40.4001 | -1.2639 | 3 | 3 | 19 | 45.32 |
CC(=O)C1=NC=C(S1)C#N | CC(=O)c1ncc(C#N)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 152.178 | 36.8335 | 1.21738 | 4 | 0 | 14 | 53.75 |
NN1CC2=CSC=C2C1=N | N=C1c2cscc2CN1N | false | CC1CC2CCCC2C1C | N=C1NCc2cscc21 | 153.21 | 40.8781 | 0.76277 | 3 | 2 | 17 | 53.11 |
CCN(C)S(=O)(=O)C#CC | CC#CS(=O)(=O)N(C)CC | false | CCCC(C)(C)C(C)CC | 161.226 | 40.6738 | 0.2487 | 2 | 0 | 21 | 37.38 | |
CCC1=CCN(C)C(=S)N1 | CCC1=CCN(C)C(=S)N1 | true | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
OCC1=CC2=NSN=C2C1 | OCC1=Cc2nsnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nsnc2C1 | 154.194 | 38.6758 | 0.4699 | 4 | 1 | 16 | 46.01 |
S=C1NOCC2=CCNN12 | S=C1NOCC2=CCNN12 | true | CC1CCCC2CCCC12 | S=C1NOCC2=CCNN12 | 157.198 | 39.6104 | -0.4898 | 3 | 2 | 17 | 36.53 |
C1NC2=C(OC=C1)SN=C2 | C1=COc2sncc2NC1 | false | C1CCC2CCCC2CC1 | C1=COc2sncc2NC1 | 154.194 | 40.3717 | 1.4611 | 4 | 1 | 16 | 34.15 |
O=CC1=CC2=CSN=C2O1 | O=Cc1cc2csnc2o1 | false | CCC1CC2CCCC2C1 | c1cc2csnc2o1 | 153.162 | 37.2735 | 1.7018 | 4 | 0 | 13 | 43.1 |
CC1=NN(CCN)C=C1Cl | Cc1nn(CCN)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1cn[nH]c1 | 159.62 | 41.0284 | 0.80362 | 3 | 1 | 20 | 43.84 |
CNC(=S)NC=NCC=C | C=CCN=CNC(=S)NC | false | CCCCCCC(C)CC | 157.242 | 48.3494 | 0.2946 | 2 | 2 | 21 | 36.42 | |
CCCN1CC(=O)NC1=S | CCCN1CC(=O)NC1=S | true | CCCC1CC(C)CC1C | O=C1CNC(=S)N1 | 158.226 | 42.6047 | 0.1131 | 2 | 1 | 20 | 32.34 |
NC1=NC=C(S1)C(=C)C=C | C=CC(=C)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.222 | 45.7574 | 1.9245 | 3 | 1 | 18 | 38.91 |
NC1=CSC2=C1NCCN2 | Nc1csc2c1NCCN2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)NCCN2 | 155.226 | 45.7108 | 1.1677 | 4 | 3 | 19 | 50.08 |
CCN1C=CCNNC1=S | CCN1C=CCNNC1=S | true | CCC1CCCCCC1C | S=C1NC=CCNN1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
CC(=C)C1=CSN=C1NO | C=C(C)c1csnc1NO | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.21 | 42.2312 | 1.9773 | 4 | 2 | 18 | 45.15 |
CC1NS(=O)(=O)CN=C1N | CC1NS(=O)(=O)CN=C1N | true | CC1CCC(C)(C)CC1C | O=S1(=O)CN=CCN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
CC1C2=CC=CN2S1(=O)=O | CC1c2cccn2S1(=O)=O | false | CC1C2CCCC2C1(C)C | O=S1(=O)Cc2cccn21 | 157.194 | 37.1648 | 0.7406 | 3 | 0 | 17 | 39.07 |
NCC1=CSC(C=C)=C1Cl | C=Cc1scc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 173.668 | 47.3114 | 2.5032 | 2 | 1 | 18 | 26.02 |
CNN(C(C)C)S(C)(=O)=O | CNN(C(C)C)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.246 | 40.8785 | -0.2092 | 3 | 1 | 24 | 49.41 | |
O=S1(=O)CCOC1C1CO1 | O=S1(=O)CCOC1C1CO1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)CCOC1C1CO1 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 55.9 |
CCN=C1CS(=O)(=O)CN1 | CCN=C1CS(=O)(=O)CN1 | true | CCCC1CCC(C)(C)C1 | N=C1CS(=O)(=O)CN1 | 162.214 | 39.7655 | -0.6197 | 3 | 1 | 20 | 58.53 |
OCCC1=NNC(=S)NC1 | OCCC1=NNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NCC=NN1 | 159.214 | 42.8742 | -0.7975 | 3 | 3 | 19 | 56.65 |
CC1C2CS(=O)(=O)C1(C)O2 | CC1C2CS(=O)(=O)C1(C)O2 | true | CC1C2CC(C)(C)C1(C)C2 | O=S1(=O)CC2CC1O2 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
CC(=C)CC1=CSC(C)=N1 | C=C(C)Cc1csc(C)n1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
NN(CCCC#C)C(N)=S | C#CCCCN(N)C(N)=S | false | CCCCCC(C)C(C)C | 157.242 | 45.7458 | -0.1809 | 2 | 2 | 21 | 55.28 | |
O=CC1=CN=C(S1)C1CO1 | O=Cc1cnc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)n1 | 155.178 | 36.1945 | 1.0269 | 4 | 0 | 15 | 42.49 |
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