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(C)OC1=CSC=C1O | CC(C)Oc1cscc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 158.222 | 41.7478 | 2.2409 | 3 | 1 | 20 | 29.46 |
NN1SC(=O)C2=C1CCC2 | Nn1sc(=O)c2c1CCC2 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2c1CCC2 | 156.21 | 40.7544 | 0.1123 | 4 | 1 | 18 | 48.02 |
OC1=C(CN2CC2)C=NS1 | Oc1sncc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1nscc1CN1CC1 | 156.21 | 39.0558 | 0.6643 | 4 | 1 | 18 | 36.13 |
CC=C1CS(=O)(=O)NC1C | CC=C1CS(=O)(=O)NC1C | true | CCC1CC(C)(C)CC1C | C=C1CNS(=O)(=O)C1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
C=C1C=CS(=O)(=O)N1C=N | C=C1C=CS(=O)(=O)N1C=N | true | CCC1C(C)CCC1(C)C | C=C1C=CS(=O)(=O)N1 | 158.182 | 37.8225 | 0.26627 | 3 | 1 | 16 | 61.23 |
CC1NS(=O)(=O)NCC1=C | C=C1CNS(=O)(=O)NC1C | false | CC1CCC(C)(C)CC1C | C=C1CNS(=O)(=O)NC1 | 162.214 | 38.6602 | -0.6313 | 2 | 2 | 20 | 58.2 |
C=CCC(=C)C1=CSN=C1 | C=CCC(=C)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
NS(=O)(=O)N1CCCCC1 | NS(=O)(=O)N1CCCCC1 | true | CC(C)(C)C1CCCCC1 | C1CCNCC1 | 164.23 | 38.5312 | -0.3242 | 2 | 1 | 22 | 63.4 |
CC1=CC(Cl)=C2C=CSN12 | Cc1cc(Cl)c2ccsn12 | false | CC1CC(C)C2CCCC12 | c1cc2ccsn2c1 | 171.652 | 45.021 | 2.96262 | 2 | 0 | 16 | 4.41 |
S=C1NCC(CNN1)C#C | C#CC1CNNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NCCCNN1 | 155.226 | 44.0621 | -0.7819 | 2 | 3 | 19 | 36.09 |
CC12CS(=O)(=O)C1C=NN2 | CC12CS(=O)(=O)C1C=NN2 | true | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2NN=CC21 | 160.198 | 37.6075 | -0.8689 | 4 | 1 | 18 | 58.53 |
CCNS(=O)(=O)C(C)(C)N | CCNS(=O)(=O)C(C)(C)N | true | CCCC(C)(C)C(C)(C)C | 166.246 | 40.8629 | -0.3795 | 3 | 2 | 24 | 72.19 | |
O=S1(=O)C2CC1N1CC1C2 | O=S1(=O)C2CC3CN3C1C2 | false | CC1(C)C2CC3CC3C1C2 | O=S1(=O)C2CC3CN3C1C2 | 159.21 | 36.2238 | -0.4125 | 3 | 0 | 19 | 37.15 |
CC1COC=NN1C(N)=S | CC1COC=NN1C(N)=S | true | CC(C)C1CCCCC1C | C1=NNCCO1 | 159.214 | 42.5304 | -0.106 | 3 | 1 | 19 | 50.85 |
OCC1CNC2=C1SN=N2 | OCC1CNc2nnsc21 | false | CCC1CCC2CCCC12 | C1Cc2snnc2N1 | 157.198 | 38.2255 | 0.0395 | 5 | 2 | 17 | 58.04 |
CC=CS(=O)(=O)C(O)C#N | CC=CS(=O)(=O)C(O)C#N | true | CCCC(C)(C)C(C)CC | 161.182 | 35.3536 | -0.22322 | 4 | 1 | 17 | 78.16 | |
CN(C)C1=C2CCC2=NS1 | CN(C)c1snc2c1CC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CC2 | 154.238 | 43.849 | 1.3077 | 3 | 0 | 20 | 16.13 |
NC(=S)N1C=NC=CC1=O | NC(=S)n1cnccc1=O | false | CC(C)C1CCCCC1C | O=c1ccnc[nH]1 | 155.182 | 40.6804 | -0.665 | 4 | 1 | 15 | 60.91 |
CNN1C(=C)C=NS1(=O)=O | C=C1C=NS(=O)(=O)N1NC | false | CCC1C(C)CCC1(C)C | C=C1C=NS(=O)(=O)N1 | 161.186 | 37.4505 | -0.7343 | 3 | 1 | 17 | 61.77 |
CC(C)C1=CSC(C)=C1C | Cc1scc(C(C)C)c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 154.278 | 47.882 | 3.48834 | 1 | 0 | 24 | 0 |
CCC(=C)C#CS(N)(=O)=O | C=C(C#CS(N)(=O)=O)CC | false | CCC(C)CCC(C)(C)C | 159.21 | 40.3142 | 0.202 | 2 | 1 | 19 | 60.16 | |
CN1N=CC(Cl)=C(C)C1=O | Cc1c(Cl)cnn(C)c1=O | false | CC1CCC(C)C(C)C1C | O=c1cccn[nH]1 | 158.588 | 39.225 | 0.74212 | 3 | 0 | 17 | 34.89 |
N#CC1=CC(=CS1)C1CC1 | N#Cc1cc(C2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CC2)cs1 | 149.218 | 41.009 | 2.49718 | 2 | 0 | 17 | 23.79 |
CC1=NC(N)=C(C)S1(=O)=O | CC1=NC(N)=C(C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)C=CN=C1 | 160.198 | 38.9162 | -0.0191 | 4 | 1 | 18 | 72.52 |
NCCCC1=CSC=C1O | NCCCc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.238 | 43.3592 | 1.345 | 3 | 2 | 21 | 46.25 |
CCN1C=NC2=CSC=C12 | CCn1cnc2cscc21 | false | CCC1CCC2CCCC12 | c1nc2cscc2[nH]1 | 152.222 | 43.284 | 2.1177 | 3 | 0 | 18 | 17.82 |
N1C=C(C=N1)C1=CC=NS1 | c1cc(-c2cn[nH]c2)sn1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cn[nH]c2)sn1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
CC(C)C1CNCS1(=O)=O | CC(C)C1CNCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCNC1 | 163.242 | 40.4155 | -0.0135 | 3 | 1 | 23 | 46.17 |
COC1=NNC(CN)=C1Cl | COc1n[nH]c(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 161.592 | 38.0411 | 0.5304 | 3 | 2 | 18 | 63.93 |
NCC1CN2C=CSC2=N1 | NCC1CN2C=CSC2=N1 | true | CCC1CC2CCCC2C1 | C1=CN2CCN=C2S1 | 155.226 | 43.7144 | 0.2033 | 4 | 1 | 19 | 41.62 |
CCNC1=C(C)NC=C1Cl | CCNc1c(Cl)c[nH]c1C | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 158.632 | 44.7034 | 2.40832 | 1 | 2 | 21 | 27.82 |
CC1=C2SC=NN2C=C1O | Cc1c(O)cn2ncsc12 | false | CC1CC2CCCC2C1C | c1cc2scnn2c1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
CCC1CN2SC(=N)N=C12 | CCC1Cn2sc(=N)nc21 | false | CCC1CC2CC(C)CC12 | N=c1nc2n(s1)CC2 | 155.226 | 38.9907 | 0.93127 | 4 | 1 | 19 | 41.67 |
NC1=C(OC=C)SC(O)=C1 | C=COc1sc(O)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.194 | 41.2212 | 1.5582 | 4 | 2 | 17 | 55.48 |
OCCC#CC1=NSC=C1 | OCCC#Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 40.6948 | 0.877 | 3 | 1 | 17 | 33.12 |
N=C1NC=C(S1)C=CC#N | N#CC=Cc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 151.194 | 39.1714 | 1.09245 | 3 | 2 | 15 | 63.43 |
CC1=C(C#C)C(CO)=NS1 | C#Cc1c(CO)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 153.206 | 40.7088 | 0.92512 | 3 | 1 | 17 | 33.12 |
CCN(C(N)=S)C(=C)C=C | C=CC(=C)N(CC)C(N)=S | false | CCC(C)C(CC)C(C)C | 156.254 | 48.5024 | 1.2516 | 1 | 1 | 22 | 29.26 | |
NN=CC(=C)C1=CSN=C1 | C=C(C=NN)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.21 | 43.8274 | 1.1008 | 4 | 1 | 17 | 51.27 |
OC1=C(Cl)C(=O)C=CC=C1 | O=c1ccccc(O)c1Cl | false | CC1CCCCC(C)C1C | O=c1cccccc1 | 156.568 | 39.3868 | 1.4058 | 2 | 1 | 15 | 37.3 |
NC1=CS(=O)(=O)CNCC1 | NC1=CS(=O)(=O)CNCC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCNC1 | 162.214 | 38.6769 | -0.8479 | 4 | 2 | 20 | 72.19 |
CC1=C2C=NN(O)C2=NS1 | Cc1snc2c1cnn2O | false | CC1CCC2C(C)CCC12 | c1n[nH]c2nscc12 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
CC(=O)C1=C(SC=N1)C#N | CC(=O)c1ncsc1C#N | false | CCC1CCCC1C(C)C | c1cscn1 | 152.178 | 36.8335 | 1.21738 | 4 | 0 | 14 | 53.75 |
OCC1=NN=C2SC=CN12 | OCc1nnc2sccn12 | false | CCC1CCC2CCCC12 | c1cn2cnnc2s1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
CS(=O)(=O)C1C2OCOC12 | CS(=O)(=O)C1C2OCOC21 | false | CC(C)(C)C1C2CCCC21 | C1OC2CC2O1 | 164.182 | 33.2448 | -0.8453 | 4 | 0 | 18 | 52.6 |
CC=COCC1=CSC=C1 | CC=COCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 43.922 | 2.7983 | 2 | 0 | 20 | 9.23 |
CCC1NC(=S)N2C(C)C12 | CCC1NC(=S)N2C(C)C12 | true | CCC1CC(C)C2C(C)C12 | S=C1NCC2CN12 | 156.254 | 44.9017 | 0.7258 | 1 | 1 | 22 | 15.04 |
CNC1=NC(C)=C(S1)C#C | C#Cc1sc(NC)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 152.222 | 44.3327 | 1.47452 | 3 | 1 | 18 | 24.92 |
CCCC1=NSN=C1CC | CCCc1nsnc1CC | false | CCCC1CCCC1CC | c1cnsn1 | 156.254 | 43.282 | 2.053 | 3 | 0 | 22 | 25.78 |
CCC(NS(C)(=O)=O)=NN | CCC(=NN)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 165.218 | 39.8929 | -0.7822 | 4 | 2 | 21 | 84.55 | |
CC(=C)C1OC1S(C)(=O)=O | C=C(C)C1OC1S(C)(=O)=O | false | CC(C)C1CC1C(C)(C)C | C1CO1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 46.67 |
NC(=S)NCC(=C)C1CC1 | C=C(CNC(N)=S)C1CC1 | false | CC(C)CCC(C)C1CC1 | C1CC1 | 156.254 | 46.6521 | 0.7858 | 1 | 2 | 22 | 38.05 |
CC(=CCO)C1=NN=CS1 | CC(=CCO)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
CN1C=CC(=C)N(O)C1=S | C=C1C=CN(C)C(=S)N1O | false | CC1CCC(C)C(C)C1C | C=C1C=CNC(=S)N1 | 156.21 | 42.2665 | 0.9353 | 2 | 1 | 18 | 26.71 |
CNC(=N)C1=NSC=C1Cl | CNC(=N)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 175.644 | 43.0124 | 1.34127 | 3 | 2 | 16 | 48.77 |
OC1CC1NC1=NSC=C1 | OC1CC1Nc1ccsn1 | false | CC1CC1CC1CCCC1 | c1cc(NC2CC2)ns1 | 156.21 | 40.1485 | 0.6882 | 4 | 2 | 18 | 45.15 |
CC1CC2NC(=S)NC2C1 | CC1CC2NC(=S)NC2C1 | true | CC1CC2CC(C)CC2C1 | S=C1NC2CCCC2N1 | 156.254 | 44.8434 | 0.6312 | 1 | 2 | 22 | 24.06 |
CC(C)N1SNC(=O)C1=N | CC(C)n1s[nH]c(=O)c1=N | false | CC(C)C1CCC(C)C1C | N=c1[nH]s[nH]c1=O | 159.214 | 39.1694 | 0.29827 | 4 | 2 | 19 | 61.64 |
CCN(N=C)S(=O)(=O)C#N | C=NN(CC)S(=O)(=O)C#N | false | CCC(CC)C(C)(C)CC | 161.186 | 36.4618 | -0.26522 | 4 | 0 | 17 | 73.53 | |
CC1C2CN(C=N)C(=S)N12 | CC1C2CN(C=N)C(=S)N12 | true | CCC1CC2C(C)C2C1C | S=C1NCC2CN12 | 155.226 | 43.1767 | 0.26667 | 2 | 1 | 19 | 30.1 |
CCC1NCC2=C1N=CS2 | CCC1NCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CNC2 | 154.238 | 41.9857 | 1.6974 | 3 | 1 | 20 | 24.92 |
NN1CC2CC=CN2C1=S | NN1CC2CC=CN2C1=S | true | CC1CC2CCCC2C1C | S=C1NCC2CC=CN12 | 155.226 | 42.8754 | 0.0486 | 2 | 1 | 19 | 32.5 |
COS(=O)(=O)C#CC1CN1 | COS(=O)(=O)C#CC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 161.182 | 35.4955 | -1.1047 | 4 | 1 | 17 | 65.31 |
CC1=NSC(=C1C)[N+]([O-])=O | Cc1nsc([N+](=O)[O-])c1C | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 158.182 | 38.2424 | 1.66814 | 4 | 0 | 16 | 56.03 |
O=S1(=O)CNC2CN(C2)C1 | O=S1(=O)CNC2CN(C2)C1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)CNC2CN(C2)C1 | 162.214 | 37.1505 | -1.3964 | 4 | 1 | 20 | 49.41 |
COC=CCC1=CC=CS1 | COC=CCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 44.172 | 2.4507 | 2 | 0 | 20 | 9.23 |
N=C1SN=C2CC(=O)CN12 | N=c1snc2n1CC(=O)C2 | false | CC1CC2CCC(C)C2C1 | N=c1snc2n1CC(=O)C2 | 155.182 | 34.6697 | -0.45073 | 5 | 1 | 15 | 58.74 |
NC1=NC(NCC=C)=CS1 | C=CCNc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 45.2131 | 1.3232 | 4 | 2 | 19 | 50.94 |
C=CCS(=O)(=O)NCC#N | C=CCS(=O)(=O)NCC#N | true | CCCCC(C)(C)CCC | 160.198 | 37.5995 | -0.38462 | 3 | 1 | 18 | 69.96 | |
CC(=O)NC1=C(Cl)C=CO1 | CC(=O)Nc1occc1Cl | false | CC(C)CC1CCCC1C | c1ccoc1 | 159.572 | 38.0217 | 1.8914 | 2 | 1 | 16 | 42.24 |
CC1NC(=S)N(O)C1CN | CC1NC(=S)N(O)C1CN | true | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 161.23 | 41.6636 | -0.7185 | 3 | 3 | 21 | 61.52 |
CC#CC1=C(CO)SC=N1 | CC#Cc1ncsc1CO | false | CCCC1CCCC1CC | c1cscn1 | 153.206 | 40.5888 | 1.0068 | 3 | 1 | 17 | 33.12 |
CC=COC1=C(N)N=CS1 | CC=COc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 156.21 | 41.9684 | 1.6377 | 4 | 1 | 18 | 48.14 |
CC1=C(CN)SC=C1C=C | C=Cc1csc(CN)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.25 | 47.0384 | 2.15822 | 2 | 1 | 21 | 26.02 |
C=CC1OCC2=CSN=C12 | C=CC1OCc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 153.206 | 39.841 | 1.9004 | 3 | 0 | 17 | 22.12 |
CNC(=N)C1=C(C)C=NS1 | CNC(=N)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.226 | 42.7394 | 0.99629 | 3 | 2 | 19 | 48.77 |
CC1=C2CN(C=O)C2=NS1 | Cc1snc2c1CN2C=O | false | CCC1CC2C(C)CCC12 | c1snc2c1CN2 | 154.194 | 39.098 | 0.92792 | 3 | 0 | 16 | 33.2 |
OC1=CC(Cl)=C(N1)[N+]([O-])=O | O=[N+]([O-])c1[nH]c(O)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 162.532 | 34.1219 | 1.2819 | 3 | 2 | 13 | 79.16 |
CC1=CC2=C(C=N1)N=NS2 | Cc1cc2snnc2cn1 | false | CC1CCC2CCCC2C1 | c1cc2snnc2cn1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CC1(C)C2NNC(=S)NC12 | CC1(C)C2NNC(=S)NC21 | false | CC1CCC2C(C1)C2(C)C | S=C1NNC2CC2N1 | 157.242 | 43.3621 | -0.2543 | 2 | 3 | 21 | 36.09 |
CCC1=C(C#N)C(N)=CS1 | CCc1scc(N)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.222 | 42.8244 | 1.76438 | 3 | 1 | 18 | 49.81 |
CC(O)C1CN1S(C)(=O)=O | CC(O)C1CN1S(C)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 165.214 | 37.0186 | -0.989 | 3 | 1 | 21 | 57.38 |
CNC(=S)N1C=CC(C)=C1 | CNC(=S)n1ccc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 154.238 | 46.2247 | 1.14892 | 2 | 1 | 20 | 16.96 |
O=CN1C=CC2=C1C=NS2 | O=Cn1ccc2sncc21 | false | CCC1CCC2CCCC12 | c1cc2sncc2[nH]1 | 152.178 | 39.7585 | 1.1361 | 4 | 0 | 14 | 34.89 |
CC1CN2C1=C(N)SC2=N | CC1Cn2c1c(N)sc2=N | false | CC1CC(C)C2C(C)CC12 | N=c1scc2n1CC2 | 155.226 | 40.9911 | 0.72837 | 4 | 2 | 19 | 54.8 |
CC(=C)NC(=S)NC(C)=O | C=C(C)NC(=S)NC(C)=O | false | CC(C)CC(C)CC(C)C | 158.226 | 44.3644 | 0.5306 | 2 | 2 | 20 | 41.13 | |
CCC1=C(C#C)C(Cl)=CN1 | C#Cc1c(Cl)c[nH]c1CC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 153.612 | 43.1157 | 2.2118 | 0 | 1 | 18 | 15.79 |
CC1OC1C(=C)S(O)(=O)=O | C=C(C1OC1C)S(=O)(=O)O | false | CC1CC1C(C)C(C)(C)C | C1CO1 | 164.182 | 35.0236 | 0.1752 | 3 | 1 | 18 | 66.9 |
CN1OCCC(N)S1(=O)=O | CN1OCCC(N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCCON1 | 166.202 | 35.2272 | -1.1319 | 4 | 1 | 20 | 72.63 |
C1C2CC3=C(OC12)SC=N3 | c1nc2c(s1)OC1CC1C2 | false | C1CC2CC3CC3CC2C1 | c1nc2c(s1)OC1CC1C2 | 153.206 | 38.341 | 1.4665 | 3 | 0 | 17 | 22.12 |
O=S1(=O)OC(C#C)C1C#C | C#CC1OS(=O)(=O)C1C#C | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 156.162 | 35.2468 | -0.65 | 3 | 0 | 14 | 43.37 |
NC(=S)NC=NOCC#C | C#CCON=CNC(N)=S | false | CCCCCCCC(C)C | 157.198 | 43.1981 | -0.5873 | 3 | 2 | 17 | 59.64 | |
CC(C1CN1)C1=CN=NS1 | CC(c1cnns1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1nnsc1CC1CN1 | 155.226 | 40.1147 | 0.6134 | 4 | 1 | 19 | 47.72 |
CC(OS(=O)(=O)NN)C#C | C#CC(C)OS(=O)(=O)NN | false | CCC(C)CC(C)(C)CC | 164.186 | 35.6229 | -1.2672 | 4 | 2 | 18 | 81.42 | |
CNC1=C(Cl)C=C(O1)C=C | C=Cc1cc(Cl)c(NC)o1 | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 157.6 | 43.3557 | 2.6177 | 2 | 1 | 18 | 25.17 |
CC1OC(=C)S(=O)(=O)C1=O | C=C1OC(C)C(=O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1OCC(=O)S1(=O)=O | 162.166 | 33.6138 | -0.1823 | 4 | 0 | 16 | 60.44 |
NCC(CO)C1=CN=CS1 | NCC(CO)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 158.226 | 40.9952 | 0.1777 | 4 | 2 | 20 | 59.14 |
CCC(CO)C1=CC=NS1 | CCC(CO)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.238 | 42.2318 | 1.629 | 3 | 1 | 21 | 33.12 |
CC1=CC=C(Cl)C(CO)=N1 | Cc1ccc(Cl)c(CO)n1 | false | CCC1CC(C)CCC1C | c1ccncc1 | 157.6 | 39.9068 | 1.53572 | 2 | 1 | 18 | 33.12 |
CCC1NCC2=C1SN=C2 | CCC1NCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CNC2 | 154.238 | 41.9857 | 1.6974 | 3 | 1 | 20 | 24.92 |
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