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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C1CC1)C1=NN=NS1 | CC(c1nnns1)C1CC1 | false | CC(C1CCCC1)C1CC1 | C1CC1Cc1nnns1 | 155.226 | 38.843 | 1.4466 | 4 | 0 | 19 | 38.67 |
CCNC(C)=CS(N)(=O)=O | CCNC(C)=CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 164.23 | 40.5409 | -0.2543 | 3 | 2 | 22 | 72.19 | |
CN1NS(=O)(=O)NC2CC12 | CN1NS(=O)(=O)NC2CC21 | false | CC1CC(C)(C)CC2CC12 | O=S1(=O)NNC2CC2N1 | 163.202 | 35.1472 | -1.5883 | 3 | 2 | 19 | 61.44 |
CCC1CC2=NSC=C2O1 | CCC1Cc2nscc2O1 | false | CCC1CC2CCCC2C1 | c1snc2c1OCC2 | 155.222 | 40.525 | 1.8566 | 3 | 0 | 19 | 22.12 |
CC1(O)C2CC2NS1(=O)=O | CC1(O)C2CC2NS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2CC2N1 | 163.198 | 34.5743 | -0.9836 | 3 | 2 | 19 | 66.4 |
CC1=NN(C2CC12)C(N)=S | CC1=NN(C(N)=S)C2CC12 | false | CC(C)C1CC(C)C2CC12 | C1=NNC2CC12 | 155.226 | 43.6284 | 0.31 | 2 | 1 | 19 | 41.62 |
CC(C#CCN)S(N)(=O)=O | CC(C#CCN)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.214 | 39.3996 | -1.3745 | 3 | 2 | 20 | 86.18 | |
N=C1NC2=NSC=C2CO1 | N=C1Nc2nscc2CO1 | false | CC1CCC2CCCC2C1 | N=C1Nc2nscc2CO1 | 155.182 | 38.2524 | 1.01997 | 4 | 2 | 15 | 58 |
OS(=O)(=O)C1=COC2CC12 | O=S(=O)(O)C1=COC2CC12 | false | CC(C)(C)C1CCC2CC21 | C1=CC2CC2O1 | 162.166 | 32.6116 | 0.1343 | 3 | 1 | 16 | 63.6 |
COCC#CS(=O)(=O)C=C | C=CS(=O)(=O)C#CCOC | false | CCCCCC(C)(C)CC | 160.194 | 38.7688 | 0.152 | 3 | 0 | 18 | 43.37 | |
CC1C=CC2CN2S1(=O)=O | CC1C=CC2CN2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)CC=CC2CN21 | 159.21 | 38.0158 | -0.0413 | 2 | 0 | 19 | 37.15 |
CC1CS(=O)(=O)CC2CN12 | CC1CS(=O)(=O)CC2CN12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)CCN2CC2C1 | 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.15 |
NC12CC1C(=N)NS2(=O)=O | N=C1NS(=O)(=O)C2(N)CC12 | false | CC1CC(C)(C)C2(C)CC12 | N=C1NS(=O)(=O)C2CC12 | 161.186 | 34.8076 | -1.42843 | 4 | 3 | 17 | 96.04 |
CCC1=CC(N)S(=O)(=O)O1 | CCC1=CC(N)S(=O)(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CO1 | 163.198 | 36.3542 | -0.0749 | 4 | 1 | 19 | 69.39 |
CN1C(=O)SN2CCN=C12 | CN1C(=O)SN2CCN=C21 | false | CC1CC2CCCC2C1C | O=C1NC2=NCCN2S1 | 157.198 | 39.758 | 0.3716 | 4 | 0 | 17 | 35.91 |
N#CCCCC1=CSN=N1 | N#CCCCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 153.21 | 38.46 | 1.38438 | 4 | 0 | 17 | 49.57 |
CCN1C(=N)CN(O)C1=S | CCN1C(=N)CN(O)C1=S | true | CCC1C(C)CC(C)C1C | N=C1CNC(=S)N1 | 159.214 | 41.1972 | 0.27527 | 3 | 2 | 19 | 50.56 |
NC1C2CN2C(=S)N2CC12 | NC1C2CN2C(=S)N2CC12 | true | CC1C2CC2C(C)C2CC12 | S=C1N2CC2CC2CN12 | 155.226 | 41.5614 | -1.0194 | 2 | 1 | 19 | 32.04 |
CC=CC1CS(=O)(=O)N1C | CC=CC1CS(=O)(=O)N1C | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 161.226 | 40.1518 | 0.2063 | 2 | 0 | 21 | 37.38 |
CN=C1N(C)SN=C1C=C | C=Cc1nsn(C)c1=NC | false | CCC1CCC(C)C1CC | N=c1cns[nH]1 | 155.226 | 42.663 | 0.6551 | 4 | 0 | 19 | 30.18 |
C=C1CN=C2NC(=O)SN12 | C=C1CN=C2NC(=O)SN12 | true | CC1CC2CCC(C)C2C1 | C=C1CN=C2NC(=O)SN12 | 155.182 | 39.4037 | 0.5431 | 4 | 1 | 15 | 44.7 |
CNN1C=C(Cl)C=C1CN | CNn1cc(Cl)cc1CN | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 159.62 | 42.6181 | 0.7735 | 3 | 2 | 20 | 42.98 |
CCC(N=CN)S(C)(=O)=O | CCC(N=CN)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.23 | 41.6022 | -0.2459 | 3 | 1 | 22 | 72.52 | |
CN(C(N)=S)C(=N)C1CC1 | CN(C(=N)C1CC1)C(N)=S | false | CC(C)C(C)C(C)C1CC1 | C1CC1 | 157.242 | 44.9991 | 0.54907 | 2 | 2 | 21 | 53.11 |
CN=CN1OCCS1(=O)=O | CN=CN1OCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCON1 | 164.186 | 35.9938 | -0.7785 | 4 | 0 | 18 | 58.97 |
CS(=O)(=O)C1(CO)CC1O | CS(=O)(=O)C1(CO)CC1O | true | CCC1(C(C)(C)C)CC1C | C1CC1 | 166.198 | 35.2844 | -1.4733 | 4 | 2 | 20 | 74.6 |
N#CC1CCC2=NSC=C12 | N#CC1CCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCC2 | 150.206 | 38.789 | 1.69648 | 3 | 0 | 16 | 36.68 |
NS(=O)(=O)NCC#CC=C | C=CC#CCNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 160.198 | 39.0829 | -1.0311 | 2 | 2 | 18 | 72.19 | |
C=CC1NC1C1=NSN=C1 | C=CC1NC1c1cnsn1 | false | CCC1CC1C1CCCC1 | c1nsnc1C1CN1 | 153.21 | 39.7707 | 0.737 | 4 | 1 | 17 | 47.72 |
CCC(=C)C1=C(C)N=CS1 | C=C(CC)c1scnc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
NS(=O)(=O)N1CC1CC#N | N#CCC1CN1S(N)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CN1 | 161.186 | 33.8312 | -1.21222 | 3 | 1 | 17 | 86.96 |
CC12CC(CCO1)S2(=O)=O | CC12CC(CCO1)S2(=O)=O | true | CC12CCCC(C1)C2(C)C | O=S1(=O)C2CCOC1C2 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
CC1=C(C)N2C=NSC2=C1 | Cc1cc2sncn2c1C | false | CC1CC2CCCC2C1C | c1cc2sncn2c1 | 152.222 | 42.543 | 2.01264 | 3 | 0 | 18 | 17.3 |
CN(CC#C)NS(C)(=O)=O | C#CCN(C)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.214 | 39.4425 | -0.9844 | 3 | 1 | 20 | 49.41 | |
NCS(=O)(=O)NC(=C)C=C | C=CC(=C)NS(=O)(=O)CN | false | CCC(C)CC(C)(C)CC | 162.214 | 40.4469 | -0.4783 | 3 | 2 | 20 | 72.19 | |
OC1CC(=C)S(=O)(=O)C1=C | C=C1CC(O)C(=C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CCC(=C)S1(=O)=O | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
NN=C1CCCNS1(=O)=O | NN=C1CCCNS1(=O)=O | true | CCC1CCCCC1(C)C | N=C1CCCNS1(=O)=O | 163.202 | 37.7789 | -1.0282 | 4 | 2 | 19 | 84.55 |
O=C1C2CNC2CS1(=O)=O | O=C1C2CNC2CS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=C1C2CNC2CS1(=O)=O | 161.182 | 34.0745 | -1.4706 | 4 | 1 | 17 | 63.24 |
S=C1NC=C(C=NN1)C#C | C#CC1=CNC(=S)NN=C1 | false | CCC1CCCC(C)CC1 | S=C1NC=CC=NN1 | 151.194 | 44.2774 | -0.033 | 2 | 2 | 15 | 36.42 |
C1CON=C2SNN=C2C1 | C1CON=C2SNN=C2C1 | true | C1CCC2CCCC2CC1 | C1CON=C2SNN=C2C1 | 157.198 | 40.7827 | 0.7177 | 5 | 1 | 17 | 45.98 |
NC1C2CC2ONS1(=O)=O | NC1C2CC2ONS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)CC2CC2ON1 | 164.186 | 33.0109 | -1.4757 | 4 | 2 | 18 | 81.42 |
C=C(OC1=NSC=C1)C#N | C=C(C#N)Oc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 152.178 | 37.495 | 1.55918 | 4 | 0 | 14 | 45.91 |
CCS(=O)(=O)C(CO)C#C | C#CC(CO)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 162.21 | 39.1676 | -0.5848 | 3 | 1 | 20 | 54.37 | |
OCCC(=O)C1=CN=CS1 | O=C(CCO)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.194 | 38.1473 | 0.7082 | 4 | 1 | 17 | 50.19 |
CC1(CO)CCNS1(=O)=O | CC1(CO)CCNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCCN1 | 165.214 | 37.0303 | -0.9395 | 3 | 2 | 21 | 66.4 |
OC1C=CS(=O)(=O)C1C#C | C#CC1C(O)C=CS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 158.178 | 36.6876 | -0.7088 | 3 | 1 | 16 | 54.37 |
CC1=CC(C=CCO)=CS1 | Cc1cc(C=CCO)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.234 | 45.1758 | 2.06202 | 2 | 1 | 20 | 20.23 |
CC=C1CN(C)NS1(=O)=O | CC=C1CN(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1CNNS1(=O)=O | 162.214 | 38.4425 | -0.33 | 3 | 1 | 20 | 49.41 |
NC1=CC(Cl)=C(N=N1)C#C | C#Cc1nnc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccnnc1 | 153.572 | 39.3894 | 0.6935 | 3 | 1 | 14 | 51.8 |
NS(=O)(=O)CCC1CC1O | NS(=O)(=O)CCC1CC1O | true | CC1CC1CCC(C)(C)C | C1CC1 | 165.214 | 36.705 | -0.9542 | 3 | 2 | 21 | 80.39 |
CC1(CN1C=O)S(N)(=O)=O | CC1(S(N)(=O)=O)CN1C=O | false | CCC1CC1(C)C(C)(C)C | C1CN1 | 164.186 | 34.2822 | -1.5369 | 3 | 1 | 18 | 80.24 |
N#CC=CNC1=CN=CS1 | N#CC=CNc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.194 | 40.4897 | 1.59228 | 4 | 1 | 15 | 48.71 |
CNC1(C)CN(C1)C(N)=S | CNC1(C)CN(C(N)=S)C1 | false | CCC1(C)CC(C(C)C)C1 | C1CNC1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
O=C1SN2CCNCC2=C1 | O=c1cc2n(s1)CCNC2 | false | CC1CC2CCCCC2C1 | O=c1cc2n(s1)CCNC2 | 156.21 | 40.2857 | 0.013 | 4 | 1 | 18 | 34.03 |
CS(=O)(=O)C(=C)OCC#N | C=C(OCC#N)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 | |
CCCNC1=CSC(N)=N1 | CCCNc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.242 | 45.3071 | 1.5472 | 4 | 2 | 21 | 50.94 |
ON=CCNC1=CSC=N1 | ON=CCNc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.198 | 40.8822 | 1.015 | 5 | 2 | 17 | 57.51 |
CNN=CC1CS(=O)(=O)C1 | CNN=CC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 162.214 | 39.6955 | -0.7638 | 4 | 1 | 20 | 58.53 |
CON1C(C)=NSC1=NC | CN=c1snc(C)n1OC | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 159.214 | 38.832 | -0.15808 | 5 | 0 | 19 | 39.41 |
CC1CC1NNS(N)(=O)=O | CC1CC1NNS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CC1 | 165.218 | 36.9476 | -1.3075 | 3 | 3 | 21 | 84.22 |
OCC1=C2C=CSN2N=N1 | OCc1nnn2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cnnn2s1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
NC(=O)CC1=COC=C1Cl | NC(=O)Cc1cocc1Cl | false | CC(C)CC1CCCC1C | c1ccoc1 | 159.572 | 36.6164 | 0.9608 | 2 | 1 | 16 | 56.23 |
CC(CO)N(C)C(=S)NN | CC(CO)N(C)C(=S)NN | true | CCC(C)C(C)C(C)CC | 163.246 | 44.2319 | -0.9528 | 3 | 3 | 23 | 61.52 | |
CN=CNS(=O)(=O)CC=O | CN=CNS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 164.186 | 37.4025 | -1.2372 | 4 | 1 | 18 | 75.6 | |
CC(C)(CN)C1=CSN=C1 | CC(C)(CN)c1cnsc1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 156.254 | 44.1944 | 1.3794 | 3 | 1 | 22 | 38.91 |
NC1=CC(Cl)=CC(NO)=N1 | Nc1cc(Cl)cc(NO)n1 | false | CCC1CC(C)CC(C)C1 | c1ccncc1 | 159.576 | 39.0686 | 1.1183 | 4 | 3 | 16 | 71.17 |
OC1CC11CCOS1(=O)=O | O=S1(=O)OCCC12CC2O | false | CC1CC12CCCC2(C)C | O=S1(=O)OCCC12CC2 | 164.182 | 32.8436 | -0.7601 | 4 | 1 | 18 | 63.6 |
CC1=NNC(S1)=NCC=C | C=CCN=c1[nH]nc(C)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 155.226 | 41.8287 | 0.86632 | 3 | 1 | 19 | 41.04 |
NC1=C(CC#N)OC=C1Cl | N#CCc1occ(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccoc1 | 156.572 | 37.4474 | 1.58128 | 3 | 1 | 15 | 62.95 |
C1CC2=C(SN=C2)C2OC12 | c1nsc2c1CCC1OC21 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1CCC1OC21 | 153.206 | 38.049 | 1.5292 | 3 | 0 | 17 | 25.42 |
CN1CC2=C(O)NSC2=N1 | CN1CC2=C(O)NSC2=N1 | true | CC1CC2CCC(C)C2C1 | C1=C2CNN=C2SN1 | 157.198 | 40.4465 | 0.2663 | 5 | 2 | 17 | 47.86 |
CN1CCC(=CN)S1(=O)=O | CN1CCC(=CN)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CCNS1(=O)=O | 162.214 | 38.4372 | -0.5482 | 3 | 1 | 20 | 63.4 |
ClC1=COC2=C1CC(=N)N2 | N=C1Cc2c(Cl)coc2N1 | false | CC1CC2CCC(C)C2C1 | N=C1Cc2ccoc2N1 | 156.572 | 38.7714 | 1.87827 | 2 | 2 | 15 | 49.02 |
NC(=S)NC(=O)C(=C)C=C | C=CC(=C)C(=O)NC(N)=S | false | CCC(C)C(C)CC(C)C | 156.21 | 44.2651 | 0.0884 | 2 | 2 | 18 | 55.12 | |
NC1COCCNS1(=O)=O | NC1COCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCOCCN1 | 166.202 | 35.7169 | -1.7792 | 4 | 2 | 20 | 81.42 |
O=CCC1=C2OCC2=CS1 | O=CCc1scc2c1OC2 | false | CCCC1CCC2CCC12 | c1scc2c1CO2 | 154.19 | 38.419 | 1.3819 | 3 | 0 | 16 | 26.3 |
CN1CC2=NSC(C=O)=C12 | CN1Cc2nsc(C=O)c21 | false | CCC1CCC2CC(C)C12 | c1snc2c1NC2 | 154.194 | 39.6085 | 0.9054 | 4 | 0 | 16 | 33.2 |
CCCNC(=S)NN=CC | CC=NNC(=S)NCCC | false | CCCCC(C)CCCC | 159.258 | 48.1934 | 0.8662 | 2 | 2 | 23 | 36.42 | |
OC(C=C)C1=C(O)SC=N1 | C=CC(O)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 157.194 | 38.9356 | 1.0681 | 4 | 2 | 17 | 53.35 |
OS(=O)(=O)C#CC#CC#N | N#CC#CC#CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 155.134 | 32.7136 | -0.63792 | 3 | 1 | 11 | 78.16 | |
CCN(CC1CN1)C(N)=S | CCN(CC1CN1)C(N)=S | true | CCC(CC1CC1)C(C)C | C1CN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 51.2 |
CC1C2NS(=O)(=O)C1C2N | CC1C2NS(=O)(=O)C1C2N | true | CC1C2CC(C)(C)C1C2C | O=S1(=O)NC2CC1C2 | 162.214 | 36.7709 | -1.3664 | 3 | 2 | 20 | 72.19 |
CC1CN1CS(=O)(=O)C=C | C=CS(=O)(=O)CN1CC1C | false | CCC(C)(C)CC1CC1C | C1CN1 | 161.226 | 40.1518 | 0.2063 | 3 | 0 | 21 | 37.15 |
CS(=O)(=O)CC1NC1C=O | CS(=O)(=O)CC1NC1C=O | true | CCC1CC1CC(C)(C)C | C1CN1 | 163.198 | 36.4865 | -1.4297 | 4 | 1 | 19 | 73.15 |
CC1=CNS(=O)(=O)NC=C1 | CC1=CNS(=O)(=O)NC=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NC=CC=CN1 | 160.198 | 38.0882 | -0.1585 | 2 | 2 | 18 | 58.2 |
S=C1NNC2C(N1)C2C#N | N#CC1C2NNC(=S)NC12 | false | CCC1C2CCC(C)CC12 | S=C1NNC2CC2N1 | 154.198 | 38.6841 | -1.14072 | 3 | 3 | 16 | 59.88 |
OCC1=CSN(C=N)C1=N | N=Cn1scc(CO)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 157.198 | 38.2682 | -0.02346 | 5 | 3 | 17 | 72.86 |
CC(=C)CC1=CSC(C)=C1 | C=C(C)Cc1csc(C)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 152.262 | 47.574 | 3.17512 | 1 | 0 | 22 | 0 |
NC(=O)C1=C(CO)SC=C1 | NC(=O)c1ccsc1CO | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.194 | 38.7597 | 0.3393 | 3 | 2 | 17 | 63.32 |
CCNN1C=C(Cl)C=C1C | CCNn1cc(Cl)cc1C | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 158.632 | 44.0807 | 2.01332 | 2 | 1 | 21 | 16.96 |
COC1CS(=O)(=O)C1C=C | C=CC1C(OC)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 162.21 | 38.5688 | -0.0156 | 3 | 0 | 20 | 43.37 |
CC(=C)C(=O)CNC(N)=S | C=C(C)C(=O)CNC(N)=S | false | CC(C)CCC(C)C(C)C | 158.226 | 44.6091 | -0.0352 | 2 | 2 | 20 | 55.12 | |
CNS(=O)(=O)C1=NN=CC1 | CNS(=O)(=O)C1=NN=CC1 | true | CCC(C)(C)C1CCCC1 | C1=NN=CC1 | 161.186 | 38.5235 | -0.6764 | 4 | 1 | 17 | 70.89 |
NCS(=O)(=O)OCCC#C | C#CCCOS(=O)(=O)CN | false | CCCCCC(C)(C)CC | 163.198 | 37.3762 | -0.7277 | 4 | 1 | 19 | 69.39 | |
CC#CC(=C)C1=CN=CS1 | C=C(C#CC)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
CN(C)C1=CC=C(Cl)C=C1 | CN(C)c1ccc(Cl)cc1 | false | CC1CCC(C(C)C)CC1 | c1ccccc1 | 155.628 | 45.779 | 2.406 | 1 | 0 | 20 | 3.24 |
NC1=CSC(=C1)C(=C)C#N | C=C(C#N)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 150.206 | 43.3784 | 1.86708 | 3 | 1 | 16 | 49.81 |
ClC1=C2CC=CC(N2)=C1Cl | Clc1c2[nH]c(c1Cl)CC=C2 | false | CC1C2CCCC(C2)C1C | C1=Cc2ccc([nH]2)C1 | 174.03 | 43.5507 | 2.8908 | 0 | 1 | 15 | 15.79 |
CCONC(=S)NN(C)C | CCONC(=S)NN(C)C | true | CCCCC(C)CC(C)C | 163.246 | 44.1824 | -0.1214 | 3 | 2 | 23 | 36.53 | |
O=S1(=O)C2NC3CC1NC23 | O=S1(=O)C2CC3NC1C3N2 | false | CC1(C)C2CC3CC1C3C2 | O=S1(=O)C2CC3NC1C3N2 | 160.198 | 34.9602 | -1.5993 | 4 | 2 | 18 | 58.2 |
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