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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC2(CN2)S(=O)(=O)O1 | CC1CC2(CN2)S(=O)(=O)O1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)OCCC12CN2 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 65.31 |
OC1=C(O)C2=CSC=C2C1 | OC1=C(O)c2cscc2C1 | false | CC1CC2CCCC2C1C | C1=Cc2cscc2C1 | 154.19 | 40.2006 | 2.0888 | 3 | 2 | 16 | 40.46 |
NC1=CC(=N)N=CS1(=O)=O | N=C1C=C(N)S(=O)(=O)C=N1 | false | CC1CCC(C)(C)C(C)C1 | N=C1C=CS(=O)(=O)C=N1 | 159.17 | 37.4089 | -0.77953 | 4 | 2 | 15 | 96.37 |
NC1=C2N(CC2=CS1)C=N | N=CN1Cc2csc(N)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 153.21 | 43.6981 | 1.25737 | 3 | 2 | 17 | 53.11 |
CCNC(=O)CS(C)(=O)=O | CCNC(=O)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.214 | 38.3945 | -0.8329 | 3 | 1 | 21 | 63.24 | |
CCNN1CC(=O)NC1=S | CCNN1CC(=O)NC1=S | true | CCCC1CC(C)CC1C | O=C1CNC(=S)N1 | 159.214 | 41.1234 | -0.7724 | 3 | 2 | 19 | 44.37 |
CNCC(=C)C1=NSC=C1 | C=C(CNC)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.238 | 45.0747 | 1.3757 | 3 | 1 | 20 | 24.92 |
O=CC=C1OS(=O)(=O)C=C1 | O=CC=C1C=CS(=O)(=O)O1 | false | CCCC1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)O1 | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
CC1CS(=O)(=O)C(N1)C=O | CC1CS(=O)(=O)C(C=O)N1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCNC1 | 163.198 | 36.2365 | -1.0821 | 4 | 1 | 19 | 63.24 |
CN=C1NC(OC=C)=NS1 | C=COc1nsc(=NC)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]cns1 | 157.198 | 38.7767 | 0.524 | 4 | 1 | 17 | 50.27 |
CC1C2NC(=S)NC1C2=O | CC1C2NC(=S)NC1C2=O | true | CC1CC2C(C)C(C1)C2C | O=C1C2CC1NC(=S)N2 | 156.21 | 40.6164 | -0.5799 | 2 | 2 | 18 | 41.13 |
N=C1NS(=O)(=O)CN2CC12 | N=C1NS(=O)(=O)CN2CC12 | true | CC1CC(C)(C)CC2CC12 | N=C1NS(=O)(=O)CN2CC12 | 161.186 | 35.1432 | -1.46163 | 4 | 2 | 17 | 73.03 |
O=C1SNC2=NCC=CN12 | O=C1SNC2=NCC=CN12 | true | CC1CCC2CCCCC12 | O=C1SNC2=NCC=CN12 | 155.182 | 39.4037 | 0.5431 | 4 | 1 | 15 | 44.7 |
NC1C(CO)C2=CSN=C12 | NC1c2nscc2C1CO | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 156.21 | 38.8692 | 0.2324 | 4 | 2 | 18 | 59.14 |
COC=CN1SC=CC1=O | COC=Cn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 157.194 | 40.918 | 0.9844 | 4 | 0 | 17 | 31.23 |
CN(OCC#C)S(C)(=O)=O | C#CCON(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.198 | 37.3918 | -0.5574 | 3 | 0 | 19 | 46.61 | |
CC1CCC2=C1C(=O)NS2 | CC1CCc2s[nH]c(=O)c21 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2c1CCC2 | 155.222 | 41.6757 | 1.4861 | 2 | 1 | 19 | 32.86 |
CC(C#C)C1=CSC=C1O | C#CC(C)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 152.218 | 43.2318 | 2.1904 | 2 | 1 | 18 | 20.23 |
OC1=CC(=N)N=NC=C1Cl | N=c1cc(O)c(Cl)cnn1 | false | CC1CCCC(C)C(C)C1 | N=c1ccccnn1 | 157.56 | 34.5615 | 0.31507 | 4 | 2 | 14 | 69.86 |
CC1=C(Cl)C2=C(NC=C2)S1 | Cc1sc2[nH]ccc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 171.652 | 45.9227 | 3.19122 | 1 | 1 | 16 | 15.79 |
CC(C)(C1CO1)S(C)(=O)=O | CC(C)(C1CO1)S(C)(=O)=O | true | CC(C)(C)C(C)(C)C1CC1 | C1CO1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 46.67 |
NC1=CSC2=C1CON=C2 | Nc1csc2c1CON=C2 | false | CC1CCC2CCCCC12 | C1=NOCc2ccsc21 | 154.194 | 41.1144 | 1.1944 | 4 | 1 | 16 | 47.61 |
CC(NCS(N)(=O)=O)C#N | CC(C#N)NCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.202 | 36.1849 | -1.26592 | 4 | 2 | 19 | 95.98 | |
OC1=C2OC(=C)CC2=CS1 | C=C1Cc2csc(O)c2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2cscc2O1 | 154.19 | 39.4558 | 1.9023 | 3 | 1 | 16 | 29.46 |
O=C1C2(CN2)CCS1(=O)=O | O=C1C2(CCS1(=O)=O)CN2 | false | CC1C(C)(C)CCC12CC2 | O=C1C2(CCS1(=O)=O)CN2 | 161.182 | 34.1445 | -1.3265 | 4 | 1 | 17 | 73.15 |
CCC1(COS1(=O)=O)C=C | C=CC1(CC)COS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CS(=O)(=O)CC(=O)C(N)=N | CS(=O)(=O)CC(=O)C(=N)N | false | CC(C)C(C)CC(C)(C)C | 164.186 | 36.6319 | -1.46393 | 4 | 2 | 18 | 101.08 | |
CCC#CC1=CNC(=O)S1 | CCC#Cc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.1087 | 1.1979 | 2 | 1 | 17 | 32.86 |
CNC(CN)C1=NSC=C1 | CNC(CN)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.242 | 42.9691 | 0.3623 | 4 | 2 | 21 | 50.94 |
NC1=NC2=C(S1)C(=C)CC2 | C=C1CCc2nc(N)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1CCc2ncsc21 | 152.222 | 43.8814 | 1.6847 | 3 | 1 | 18 | 38.91 |
CC1CN1C(=S)NCC#C | C#CCNC(=S)N1CC1C | false | CCCCC(C)C1CC1C | C1CN1 | 154.238 | 45.6017 | 0.1982 | 1 | 1 | 20 | 15.04 |
CC(=C)CC(=O)S(C)(=O)=O | C=C(C)CC(=O)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
CCN1C=CC(O)S1(=O)=O | CCN1C=CC(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 163.198 | 36.4466 | -0.5162 | 3 | 1 | 19 | 57.61 |
OC1CCS(=O)(=O)CNC1 | O=S1(=O)CCC(O)CNC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCCNC1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 66.4 |
CON=CC1=NN=C(C)S1 | CON=Cc1nnc(C)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 157.198 | 39.249 | 0.82682 | 5 | 0 | 17 | 47.37 |
C=COCCS(=O)(=O)C=C | C=COCCS(=O)(=O)C=C | true | CCCCCC(C)(C)CC | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 | |
NC1(CC=CC1)S(O)(=O)=O | NC1(S(=O)(=O)O)CC=CC1 | false | CC(C)(C)C1(C)CCCC1 | C1=CCCC1 | 163.198 | 36.841 | -0.1208 | 3 | 2 | 19 | 80.39 |
CC=CC1=C(O)NC(=O)S1 | CC=Cc1sc(=O)[nH]c1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 41.3125 | 1.1751 | 3 | 2 | 17 | 53.09 |
CC(=O)C1=C(N)SC(N)=N1 | CC(=O)c1nc(N)sc1N | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 157.198 | 40.9433 | 0.5101 | 5 | 2 | 17 | 82 |
CC1=NOCS(=O)(=O)C=C1 | CC1=NOCS(=O)(=O)C=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CC=NOC1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CS(=O)(=O)NC(=N)C1CO1 | CS(=O)(=O)NC(=N)C1CO1 | true | CC(CC(C)(C)C)C1CC1 | C1CO1 | 164.186 | 35.4462 | -1.08833 | 4 | 2 | 18 | 82.55 |
N=C1NCC2=CSC(=O)N12 | N=C1NCc2csc(=O)n21 | false | CC1CCC2CCC(C)C12 | N=C1NCc2csc(=O)n21 | 155.182 | 38.5434 | -0.20413 | 4 | 2 | 15 | 57.88 |
CS(=O)(=O)N1C=NC2CC12 | CS(=O)(=O)N1C=NC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1=NC2CC2N1 | 160.198 | 37.3678 | -0.5692 | 3 | 0 | 18 | 49.74 |
OC=C(C=C)C1=CC=CS1 | C=CC(=CO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 152.218 | 45.1218 | 2.833 | 2 | 1 | 18 | 20.23 |
CC1=C(Cl)C=CC2=C1NC2 | Cc1c(Cl)ccc2c1NC2 | false | CC1CCC2CCC2C1C | c1ccc2c(c1)CN2 | 153.612 | 43.5157 | 2.57392 | 1 | 1 | 18 | 12.03 |
CCNCC=CS(N)(=O)=O | CCNCC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 | |
NC1=CNN2C=CC(Cl)=C12 | Nc1c[nH]n2ccc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cc[nH]n2c1 | 155.588 | 41.1701 | 1.503 | 2 | 2 | 16 | 46.22 |
CC=NOCC1=CSC=C1 | CC=NOCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.222 | 43.274 | 2.2704 | 3 | 0 | 19 | 21.59 |
NC(CC#C)C1=CSC=N1 | C#CCC(N)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 152.222 | 42.4924 | 1.1662 | 3 | 1 | 18 | 38.91 |
NN1C=C(Cl)C(N)=C1C#C | C#Cc1c(N)c(Cl)cn1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.588 | 41.9398 | 0.4188 | 3 | 2 | 16 | 56.97 |
CC12CCC1COS2(=O)=O | CC12CCC1COS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)OCC2CCC21 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
O=S1(=O)CC2C3C=CC2C13 | O=S1(=O)CC2C3C=CC2C31 | false | CC1(C)CC2C3CCC2C31 | O=S1(=O)CC2C3C=CC2C31 | 156.206 | 37.1848 | 0.2154 | 2 | 0 | 18 | 34.14 |
CNNS(=O)(=O)NCC#C | C#CCNS(=O)(=O)NNC | false | CCCCC(C)(C)CCC | 163.202 | 37.9509 | -1.822 | 3 | 3 | 19 | 70.23 | |
CCNCC1=NC=C(N)S1 | CCNCc1ncc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.242 | 43.9071 | 0.8348 | 4 | 2 | 21 | 50.94 |
NC(=N)C1=CSC(=C1)C#C | C#Cc1cc(C(=N)N)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 150.206 | 43.2701 | 1.01347 | 2 | 2 | 16 | 49.87 |
CC1(OC2=NSN=C12)C=C | C=CC1(C)Oc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Oc2nsnc21 | 154.194 | 38.086 | 1.3317 | 4 | 0 | 16 | 35.01 |
CC1OCC1S(=O)(=O)C#C | C#CS(=O)(=O)C1COC1C | false | CCC(C)(C)C1CCC1C | C1COC1 | 160.194 | 36.9548 | -0.2208 | 3 | 0 | 18 | 43.37 |
CC(C)S(=O)(=O)C(=O)C#N | CC(C)S(=O)(=O)C(=O)C#N | true | CCC(C)C(C)(C)C(C)C | 161.182 | 34.6758 | -0.14022 | 4 | 0 | 17 | 75 | |
CN(CC1CC1)S(C)(=O)=O | CN(CC1CC1)S(C)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 163.242 | 40.1978 | 0.2878 | 2 | 0 | 23 | 37.38 |
CCCN=C1SNC(C)=C1 | CCCN=c1cc(C)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 156.254 | 44.1277 | 1.69532 | 2 | 1 | 22 | 28.15 |
O=C1SN=C(S1)C#CC#C | C#CC#Cc1nsc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1scns1 | 167.214 | 41.972 | 0.5495 | 4 | 0 | 11 | 29.96 |
C=C1CNS(=O)(=O)NC=N1 | C=C1CNS(=O)(=O)NC=N1 | true | CC1CCCC(C)(C)CC1 | C=C1CNS(=O)(=O)NC=N1 | 161.186 | 37.6902 | -1.034 | 3 | 2 | 17 | 70.56 |
CC#CC1=C(C=CS1)C#N | CC#Cc1sccc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 147.202 | 41.586 | 1.99118 | 2 | 0 | 15 | 23.79 |
CNN(C=C)S(=O)(=O)C=C | C=CN(NC)S(=O)(=O)C=C | false | CCC(CC)C(C)(C)CC | 162.214 | 40.2125 | 0.0396 | 3 | 1 | 20 | 49.41 | |
CC1N(O)S(=O)(=O)NC1=C | C=C1NS(=O)(=O)N(O)C1C | false | CC1CC(C)(C)C(C)C1C | C=C1CNS(=O)(=O)N1 | 164.186 | 34.283 | -0.5722 | 3 | 2 | 18 | 69.64 |
OC1C2CC1C1=C2SN=C1 | OC1C2CC1c1sncc12 | false | CC1C2CC1C1CCCC21 | c1nsc2c1C1CC2C1 | 153.206 | 38.2198 | 1.0885 | 3 | 1 | 17 | 33.12 |
CNC1CCC2=C1C=NS2 | CNC1CCc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCC2 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 24.92 |
O=S1(=O)OC2(CC2)C2CC12 | O=S1(=O)OC2(CC2)C2CC21 | false | CC1(C)CC2(CC2)C2CC21 | O=S1(=O)OC2(CC2)C2CC21 | 160.194 | 33.8648 | 0.2675 | 3 | 0 | 18 | 43.37 |
O=C1CN(N2CC2)C(=S)N1 | O=C1CN(N2CC2)C(=S)N1 | true | CC1CC(C)C(C2CC2)C1 | O=C1CN(N2CC2)C(=S)N1 | 157.198 | 39.0197 | -1.0663 | 3 | 1 | 17 | 35.35 |
CCC1=NSC(C=O)=C1C | CCc1nsc(C=O)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 155.222 | 41.6165 | 1.82642 | 3 | 0 | 19 | 29.96 |
C=CC(C#C)C1=CSC=N1 | C#CC(C=C)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 149.218 | 43.885 | 2.0459 | 2 | 0 | 17 | 12.89 |
CN1C=CC(=O)N1C(N)=S | Cn1ccc(=O)n1C(N)=S | false | CC(C)C1C(C)CCC1C | O=c1cc[nH][nH]1 | 157.198 | 41.8564 | -0.7215 | 4 | 1 | 17 | 52.95 |
ClC1=CN=NC(=C1)N1CC1 | Clc1cnnc(N2CC2)c1 | false | CC1CCCC(C2CC2)C1 | c1cnnc(N2CC2)c1 | 155.588 | 39.255 | 0.95 | 3 | 0 | 16 | 28.79 |
CS(=O)(=O)OCCC1CC1 | CS(=O)(=O)OCCC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 164.226 | 38.1368 | 0.7627 | 3 | 0 | 22 | 43.37 |
NC1=C(SC=N1)C1CCC1 | Nc1ncsc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1ncc(C2CCC2)s1 | 154.238 | 43.1184 | 1.9928 | 3 | 1 | 20 | 38.91 |
CC1COC2=C(O1)C=NS2 | CC1COc2sncc2O1 | false | CC1CCC2CCCC2C1 | c1nsc2c1OCCO2 | 157.194 | 37.699 | 1.3028 | 4 | 0 | 17 | 31.35 |
OCC1=CC2=C(ON=C2)S1 | OCc1cc2cnoc2s1 | false | CCC1CC2CCCC2C1 | c1cc2cnoc2s1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
OC1CNC2=C(C1)SN=N2 | OC1CNc2nnsc2C1 | false | CC1CCC2CCCC2C1 | C1CNc2nnsc2C1 | 157.198 | 38.1095 | -0.133 | 5 | 2 | 17 | 58.04 |
CC#CC#CCNC(N)=S | CC#CC#CCNC(N)=S | true | CCCCCCCC(C)C | 152.222 | 46.0141 | -0.1537 | 1 | 2 | 18 | 38.05 | |
CC#CCS(=O)(=O)CCO | CC#CCS(=O)(=O)CCO | true | CCCCC(C)(C)CCC | 162.21 | 39.1896 | -0.5832 | 3 | 1 | 20 | 54.37 | |
S=C1NOCC=CN=CN1 | S=C1NC=NC=CCON1 | false | CC1CCCCCCCC1 | S=C1NC=NC=CCON1 | 157.198 | 42.4534 | -0.0623 | 3 | 2 | 17 | 45.65 |
O1N=CC=C1C1=NSN=C1 | c1cc(-c2cnsn2)on1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cnsn2)on1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
NN1C=C(Cl)C2=C1N=CO2 | Nn1cc(Cl)c2ocnc21 | false | CC1CC(C)C2CCCC12 | c1cc2ocnc2[nH]1 | 157.56 | 37.1594 | 0.9965 | 4 | 1 | 14 | 56.98 |
COC1=CN=C(S1)[N+]([O-])=O | COc1cnc([N+](=O)[O-])s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 160.154 | 35.3204 | 1.0599 | 5 | 0 | 14 | 65.26 |
CN1C=C(N)C2=C1C=NS2 | Cn1cc(N)c2sncc21 | false | CC1CC(C)C2CCCC12 | c1cc2sncc2[nH]1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
OC1C2CCS(=O)(=O)C1N2 | O=S1(=O)CCC2NC1C2O | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)CCC2CC1N2 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
CCCCC1=NOC=C1Cl | CCCCc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 159.616 | 40.125 | 2.6706 | 2 | 0 | 20 | 26.03 |
CCC1=C(NC(=O)S1)C=O | CCc1sc(=O)[nH]c1C=O | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 157.194 | 39.7052 | 0.8113 | 3 | 1 | 17 | 49.93 |
ON=C1SC=NN1C1CC1 | ON=c1scnn1C1CC1 | false | CCC1CCCC1C1CC1 | N=c1scnn1C1CC1 | 157.198 | 35.7245 | 0.5694 | 5 | 1 | 17 | 50.41 |
CNC1=NSC(C=NO)=C1 | CNc1cc(C=NO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.198 | 41.0412 | 0.9929 | 5 | 2 | 17 | 57.51 |
CCC1=C(SC(=N)N1)C=C | C=Cc1sc(=N)[nH]c1CC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 154.238 | 43.9934 | 1.76107 | 2 | 2 | 20 | 39.64 |
O=CN1CC2=C(C1)C=NS2 | O=CN1Cc2cnsc2C1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CNC2 | 154.194 | 37.425 | 0.6151 | 3 | 0 | 16 | 33.2 |
ONS(=O)(=O)CNC1CC1 | O=S(=O)(CNC1CC1)NO | false | CCC(C)(C)CCC1CC1 | C1CC1 | 166.202 | 34.8667 | -0.9955 | 4 | 3 | 20 | 78.43 |
CC(=C)C(O)C1=CSN=N1 | C=C(C)C(O)c1csnn1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 156.21 | 39.6828 | 1.1476 | 4 | 1 | 18 | 46.01 |
C=CC1=C(C=NS1)C1CC1 | C=Cc1sncc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CC1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
C=C1NS(=O)(=O)C=NC1=N | C=C1NS(=O)(=O)C=NC1=N | true | CC1CCC(C)(C)CC1C | C=C1NS(=O)(=O)C=NC1=N | 159.17 | 37.4142 | -0.56133 | 3 | 2 | 15 | 82.38 |
C=NN=C1NC=C(S1)C#N | C=NN=c1[nH]cc(C#N)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 152.182 | 38.4967 | 0.46418 | 4 | 1 | 14 | 64.3 |
CNC1=CSC(=O)N1C=C | C=Cn1c(NC)csc1=O | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 156.21 | 44.5127 | 1.052 | 4 | 1 | 18 | 34.03 |
CCC1=CC=NN1C(N)=S | CCc1ccnn1C(N)=S | false | CCC1CCCC1C(C)C | c1cn[nH]c1 | 155.226 | 43.7884 | 0.5372 | 3 | 1 | 19 | 43.84 |
COC1=CC=CC(Cl)=C1O | COc1cccc(Cl)c1O | false | CCC1CCCC(C)C1C | c1ccccc1 | 158.584 | 39.6688 | 2.0542 | 2 | 1 | 17 | 29.46 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.