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)(C)CC1=NC=CS1 | CC(C)(C)Cc1nccs1 | false | CC(C)(C)CC1CCCC1 | c1cscn1 | 155.266 | 45.273 | 2.7317 | 2 | 0 | 23 | 12.89 |
O=C1CCCS(=O)(=O)OC1 | O=C1CCCS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | O=C1CCCS(=O)(=O)OC1 | 164.182 | 33.9798 | -0.3043 | 4 | 0 | 18 | 60.44 |
CCNC1=C(CO)SN=C1 | CCNc1cnsc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 42.2005 | 1.0672 | 4 | 2 | 20 | 45.15 |
C=CS(=O)(=O)C#CC1CC1 | C=CS(=O)(=O)C#CC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 156.206 | 39.6168 | 0.9156 | 2 | 0 | 18 | 34.14 |
O=S1(=O)NOCC(=C1)C#C | C#CC1=CS(=O)(=O)NOC1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCON1 | 159.166 | 34.9235 | -0.6319 | 3 | 1 | 15 | 55.4 |
CC(C)(O)C1=NSC=C1N | CC(C)(O)c1nscc1N | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 158.226 | 41.7712 | 0.9527 | 4 | 2 | 20 | 59.14 |
CC(C)CNC1=NSC=C1 | CC(C)CNc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 156.254 | 45.4417 | 2.211 | 3 | 1 | 22 | 24.92 |
CC1CCCC1S(N)(=O)=O | CC1CCCC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1CCCC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
CC1=NC(NC=N)=C(C)S1 | Cc1nc(NC=N)c(C)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 155.226 | 43.9944 | 1.77891 | 3 | 2 | 19 | 48.77 |
CN(C1CCC1N)C(N)=S | CN(C(N)=S)C1CCC1N | false | CC(C)C(C)C1CCC1C | C1CCC1 | 159.258 | 45.5458 | -0.3485 | 2 | 2 | 23 | 55.28 |
CNC(=S)NCC(N)C#C | C#CC(N)CNC(=S)NC | false | CCC(C)CCC(C)CC | 157.242 | 46.4688 | -0.9592 | 2 | 3 | 21 | 50.08 |
|
COC1=C(C)C(Cl)=C(C)N1 | COc1[nH]c(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 41.8287 | 2.29354 | 1 | 1 | 20 | 25.02 |
CC1CC2=NSC=C2C1O | CC1Cc2nscc2C1O | false | CC1CC2CCCC2C1C | c1snc2c1CCC2 | 155.222 | 39.9418 | 1.3687 | 3 | 1 | 19 | 33.12 |
CC1=NNC(=S)NCC1O | CC1=NNC(=S)NCC1O | true | CC1CCC(C)C(C)CC1 | S=C1NCCC=NN1 | 159.214 | 42.8522 | -0.7991 | 3 | 3 | 19 | 56.65 |
NC(=N)C1=C(NO)C=CS1 | N=C(N)c1sccc1NO | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.198 | 40.7443 | 0.83327 | 4 | 4 | 17 | 82.13 |
NN1C(=N)SC=C1CC=C | C=CCc1csc(=N)n1N | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 155.226 | 42.2151 | 0.47137 | 4 | 2 | 19 | 54.8 |
O=CN(C=O)C1=CSC=C1 | O=CN(C=O)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 155.178 | 38.926 | 0.8673 | 3 | 0 | 15 | 37.38 |
CC1C2NC2C2=C1SC=N2 | CC1c2scnc2C2NC12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)CC1NC21 | 152.222 | 40.1937 | 1.2731 | 3 | 1 | 18 | 34.83 |
CCN(C=O)C(=S)N1CC1 | CCN(C=O)C(=S)N1CC1 | true | CCC(CC)C(C)C1CC1 | C1CN1 | 158.226 | 42.615 | 0.0652 | 2 | 0 | 20 | 23.32 |
CCC(C)(C=C)S(N)(=O)=O | C=CC(C)(CC)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 163.242 | 42.0002 | 0.6296 | 2 | 1 | 23 | 60.16 |
|
NC1=C(Cl)C2=C(COC2)N1 | Nc1[nH]c2c(c1Cl)COC2 | false | CC1CC2CCCC2C1C | c1cc2c([nH]1)COC2 | 158.588 | 38.7081 | 1.2805 | 2 | 2 | 17 | 51.04 |
N1C=CC=C1C1=CSN=N1 | c1c[nH]c(-c2csnn2)c1 | false | C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2csnn2)c1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
CC1C=CCC2=CSC=C12 | CC1C=CCc2cscc21 | false | CC1CCCC2CCCC12 | C1=CCc2cscc2C1 | 150.246 | 45.578 | 2.9639 | 1 | 0 | 20 | 0 |
CC1=CSC(=N)N1CC=O | Cc1csc(=N)n1CC=O | false | CCCC1C(C)CCC1C | N=c1[nH]ccs1 | 156.21 | 38.9647 | 0.53639 | 4 | 1 | 18 | 45.85 |
NN1C2CC(NC1=S)C2O | NN1C(=S)NC2CC1C2O | false | CC1CC2CC(C1C)C2C | S=C1NC2CC(C2)N1 | 159.214 | 39.9599 | -1.448 | 3 | 3 | 19 | 61.52 |
CCC1=C(SC(C)=N1)C=C | C=Cc1sc(C)nc1CC | false | CCC1CC(C)CC1CC | c1cscn1 | 153.25 | 46.32 | 2.65692 | 2 | 0 | 21 | 12.89 |
CC(O)CC1=C(N)N=CS1 | CC(O)Cc1scnc1N | false | CC(C)CC1CCCC1C | c1cscn1 | 158.226 | 41.9112 | 0.6486 | 4 | 2 | 20 | 59.14 |
ClC1=C2N=CC=NN2C=C1 | Clc1ccn2nccnc12 | false | CC1CCC2CCCCC12 | c1cc2nccnn2c1 | 153.572 | 37.997 | 1.3827 | 3 | 0 | 14 | 30.19 |
NCC1=CSC=C1CC=C | C=CCc1cscc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 153.25 | 46.1114 | 1.9353 | 2 | 1 | 21 | 26.02 |
NCC1OC1C1=NSC=N1 | NCC1OC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CO2)ns1 | 157.198 | 36.5774 | -0.0633 | 5 | 1 | 17 | 64.33 |
C=CC(C#N)C1=CSC=C1 | C=CC(C#N)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 149.218 | 42.87 | 2.54128 | 2 | 0 | 17 | 23.79 |
CC(C(O)C#N)S(C)(=O)=O | CC(C(O)C#N)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 163.198 | 35.9256 | -0.69602 | 4 | 1 | 19 | 78.16 |
|
CC#CCC1=NNC(=O)S1 | CC#CCc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 154.194 | 39.8887 | 0.3972 | 3 | 1 | 16 | 45.75 |
CC(=N)NS(=O)(=O)C=CN | CC(=N)NS(=O)(=O)C=CN | true | CCCC(C)(C)CC(C)C | 163.202 | 38.7836 | -0.66713 | 4 | 3 | 19 | 96.04 |
|
CC(C)C1=C(N)SC(N)=N1 | CC(C)c1nc(N)sc1N | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 157.242 | 45.0278 | 1.4309 | 4 | 2 | 21 | 64.93 |
C#CC(C#N)C1=NSC=N1 | C#CC(C#N)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 149.178 | 37.096 | 0.77848 | 4 | 0 | 13 | 49.57 |
CCC=CN(O)C(=S)NN | CCC=CN(O)C(=S)NN | true | CCCCC(C)C(C)CC | 161.23 | 42.9776 | 0.3495 | 3 | 3 | 21 | 61.52 |
|
CCC(C)(CN)S(O)(=O)=O | CCC(C)(CN)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 167.23 | 39.299 | 0.0016 | 3 | 2 | 23 | 80.39 |
|
O=C1NSC2=C1C1CN2C1 | O=c1[nH]sc2c1C1CN2C1 | false | CC1CCC2C3CC(C3)C12 | O=c1[nH]sc2c1C1CN2C1 | 154.194 | 39.8937 | 0.3536 | 3 | 1 | 16 | 36.1 |
CN1CCC2=C1SC(N)=N2 | CN1CCc2nc(N)sc21 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)NCC2 | 155.226 | 43.5004 | 0.7176 | 4 | 1 | 19 | 42.15 |
CCNC1=NN=C(CO)S1 | CCNc1nnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 159.214 | 39.9955 | 0.4622 | 5 | 2 | 19 | 58.04 |
CC1C(=CNS1(=O)=O)C#N | CC1C(C#N)=CNS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 158.182 | 35.2135 | -0.28462 | 3 | 1 | 16 | 69.96 |
CC1=C(Cl)C(C=C)=C(N)N1 | C=Cc1c(N)[nH]c(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.616 | 45.0431 | 2.20172 | 1 | 2 | 19 | 41.81 |
O=S1(=O)C2COC1C1NC21 | O=S1(=O)C2COC1C1NC12 | false | CC1(C)C2CCC1C1CC12 | O=S1(=O)C2COC1C1NC12 | 161.182 | 33.1595 | -1.5199 | 4 | 1 | 17 | 65.31 |
C=CCC1=NS(=O)(=O)C=N1 | C=CCC1=NS(=O)(=O)C=N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 158.182 | 39.6608 | 0.3327 | 3 | 0 | 16 | 58.86 |
CCC=CC(=O)S(N)(=O)=O | CCC=CC(=O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.198 | 37.5452 | -0.2323 | 3 | 1 | 19 | 77.23 |
|
CNCS(=O)(=O)C(O)C=C | C=CC(O)S(=O)(=O)CNC | false | CCCC(C)(C)C(C)CC | 165.214 | 39.0503 | -0.9175 | 4 | 2 | 21 | 66.4 |
|
O=C1SN2CC3CC3C2=C1 | O=c1cc2n(s1)CC1CC21 | false | CC1CC2CC3CC3C2C1 | O=c1cc2n(s1)CC1CC21 | 153.206 | 39.427 | 1.0269 | 3 | 0 | 17 | 22 |
CNC(=S)NCC(=C)C#N | C=C(C#N)CNC(=S)NC | false | CCC(C)CCC(C)CC | 155.226 | 44.4134 | 0.16008 | 2 | 2 | 19 | 47.85 |
|
NC1=NC2=C(NC=C2O)S1 | Nc1nc2c(O)c[nH]c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsc2[nH]1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
CN1C(C#C)C(=C)NC1=S | C#CC1C(=C)NC(=S)N1C | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 152.222 | 45.2577 | 0.3218 | 1 | 1 | 18 | 15.27 |
CC1=C(Cl)C(=O)C=CN1N | Cc1c(Cl)c(=O)ccn1N | false | CC1CCC(C)C(C)C1C | O=c1cc[nH]cc1 | 158.588 | 40.5994 | 0.52392 | 3 | 1 | 17 | 48.02 |
CC(C)(N1CC1)S(O)(=O)=O | CC(C)(N1CC1)S(=O)(=O)O | false | CC(C)(C)C(C)(C)C1CC1 | C1CN1 | 165.214 | 37.2006 | -0.0741 | 3 | 1 | 21 | 57.38 |
OCC(=C)C1=NC(O)=CS1 | C=C(CO)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 39.8986 | 0.8542 | 4 | 2 | 17 | 53.35 |
C(C1CNC1)C1=CN=NS1 | c1nnsc1CC1CNC1 | false | C1CCC(CC2CCC2)C1 | c1nnsc1CC1CNC1 | 155.226 | 39.9727 | 0.3 | 4 | 1 | 19 | 37.81 |
CNC1(CNC(N)=S)CC1 | CNC1(CNC(N)=S)CC1 | true | CCC1(CCC(C)C)CC1 | C1CC1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 50.08 |
CC(N)C#CC1=NSC=N1 | CC(N)C#Cc1ncsn1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 153.21 | 40.4364 | 0.2368 | 4 | 1 | 17 | 51.8 |
CC1(CN1)C1CN1C(N)=S | CC1(C2CN2C(N)=S)CN1 | false | CC(C)C1CC1C1(C)CC1 | C1NC1C1CN1 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 50.97 |
CONC(=S)N(C=C)C=C | C=CN(C=C)C(=S)NOC | false | CCCC(C)C(CC)CC | 158.226 | 44.9757 | 1.0113 | 2 | 1 | 20 | 24.5 |
|
CNC(=S)N(O)C(C)C#C | C#CC(C)N(O)C(=S)NC | false | CCC(C)C(C)C(C)CC | 158.226 | 43.5782 | 0.2036 | 2 | 2 | 20 | 35.5 |
|
CCC(C)NS(=O)(=O)C#N | CCC(C)NS(=O)(=O)C#N | true | CCC(C)CC(C)(C)CC | 162.214 | 37.4215 | 0.18538 | 3 | 1 | 20 | 69.96 |
|
CC(CCCO)S(N)(=O)=O | CC(CCCO)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 167.23 | 38.889 | -0.5641 | 3 | 2 | 23 | 80.39 |
|
NC1=CC(C#N)=C(Cl)C=N1 | N#Cc1cc(N)ncc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 153.572 | 38.3744 | 1.18888 | 3 | 1 | 14 | 62.7 |
CN=C1C=NSN1C(C)=O | CN=c1cnsn1C(C)=O | false | CCC1CCCC1C(C)C | N=c1cns[nH]1 | 157.198 | 37.8915 | 0.1352 | 5 | 0 | 17 | 47.25 |
CNC1=CSC(=N1)[N+]([O-])=O | CNc1csc([N+](=O)[O-])n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 159.17 | 38.3151 | 1.093 | 5 | 1 | 15 | 68.06 |
NC1=CN=C(S1)C(=C)C#N | C=C(C#N)c1ncc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 151.194 | 41.1734 | 1.26208 | 4 | 1 | 15 | 62.7 |
NC1=C(SC(C=O)=C1)C#C | C#Cc1sc(C=O)cc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 151.19 | 42.0539 | 1.1241 | 3 | 1 | 15 | 43.09 |
CNN=C1SNC(C)=C1O | CNN=c1s[nH]c(C)c1O | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 159.214 | 39.6942 | 0.12532 | 4 | 3 | 19 | 60.41 |
NN1CC(NC1=S)=CC#C | C#CC=C1CN(N)C(=S)N1 | false | CCCC1CC(C)C(C)C1 | C=C1CNC(=S)N1 | 153.21 | 43.5431 | -0.4327 | 2 | 2 | 17 | 41.29 |
CC#CCC1=CSC(C)=C1 | CC#CCc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 150.246 | 46.21 | 2.62232 | 1 | 0 | 20 | 0 |
NC1=NSC=C1C(O)C=C | C=CC(O)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 41.6832 | 0.9447 | 4 | 2 | 18 | 59.14 |
OC1CC2=C(SC=C2)C=C1 | OC1C=Cc2sccc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2sccc2CC1 | 152.218 | 43.0638 | 1.6783 | 2 | 1 | 18 | 20.23 |
OS(=O)(=O)C1OC1CC#C | C#CCC1OC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CO1 | 162.166 | 33.6596 | -0.3776 | 3 | 1 | 16 | 66.9 |
CC1NCC(C=O)S1(=O)=O | CC1NCC(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNC1 | 163.198 | 36.2365 | -1.0821 | 4 | 1 | 19 | 63.24 |
C=CC1=CCC2=C1SN=C2 | C=CC1=CCc2cnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
CC1C2CC1NC(=S)NN2 | CC1C2CC1NC(=S)NN2 | true | CC1CCC2CC(C1)C2C | S=C1NNC2CC(C2)N1 | 157.242 | 43.3621 | -0.2543 | 2 | 3 | 21 | 36.09 |
CNCC1=C(SC=N1)C#C | C#Cc1scnc1CNC | false | CCCC1CCCC1CC | c1cscn1 | 152.222 | 42.8127 | 0.8438 | 3 | 1 | 18 | 24.92 |
CC1C2CNS(=O)(=O)C1O2 | CC1C2CNS(=O)(=O)C1O2 | true | CC1C2CCC(C)(C)C1C2 | O=S1(=O)NCC2CC1O2 | 163.198 | 34.7475 | -0.7196 | 3 | 1 | 19 | 55.4 |
C1OC=CC2=CSN=C2O1 | C1=Cc2csnc2OCO1 | false | C1CCC2CCCC2CC1 | C1=Cc2csnc2OCO1 | 155.178 | 37.728 | 1.4803 | 4 | 0 | 15 | 31.35 |
NNS(=O)(=O)C=C(N)C=C | C=CC(N)=CS(=O)(=O)NN | false | CCC(C)CC(C)(C)CC | 163.202 | 38.7103 | -1.2344 | 4 | 3 | 19 | 98.21 |
|
CC1=C2OC=NN2C(=N)S1 | Cc1sc(=N)n2ncoc12 | false | CC1CC(C)C2CCCC12 | N=c1scc2ocnn12 | 155.182 | 35.9267 | 0.77669 | 5 | 1 | 15 | 54.29 |
CNC1=C(O)SC(C)=C1C | CNc1c(O)sc(C)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.238 | 45.0045 | 2.11224 | 3 | 2 | 21 | 32.26 |
CC1CC(C1)S(=O)(=O)NN | CC1CC(S(=O)(=O)NN)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CCC1 | 164.23 | 38.4289 | -0.422 | 3 | 2 | 22 | 72.19 |
CC(C)C1=C(C)OC=C1Cl | Cc1occ(Cl)c1C(C)C | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 158.628 | 42.544 | 3.36482 | 1 | 0 | 21 | 13.14 |
CCN1C=C(N)SC1=NC | CCn1cc(N)sc1=NC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 157.242 | 43.8824 | 0.6822 | 4 | 1 | 21 | 43.31 |
CCS(=O)(=O)C(C)N=CN | CCS(=O)(=O)C(C)N=CN | true | CCCC(C)C(C)(C)CC | 164.23 | 41.6022 | -0.2459 | 3 | 1 | 22 | 72.52 |
|
N=C1SNC2=C1C1CN1C2 | N=c1s[nH]c2c1C1CN1C2 | false | CC1CCC2CC3CC3C12 | N=c1s[nH]c2c1C1CN1C2 | 153.21 | 37.6754 | 0.42597 | 3 | 2 | 17 | 42.65 |
COC1=C(N=CS1)N(C)C | COc1scnc1N(C)C | false | CCC1CCCC1C(C)C | c1cscn1 | 158.226 | 42.993 | 1.2177 | 4 | 0 | 20 | 25.36 |
COCS(=O)(=O)C=NN=C | C=NN=CS(=O)(=O)COC | false | CCCCC(C)(C)CCC | 164.186 | 38.8368 | -0.351 | 5 | 0 | 18 | 68.09 |
|
CC=COCC1=CN=NS1 | CC=COCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 39.512 | 1.5883 | 4 | 0 | 18 | 35.01 |
CC1OC1CS(=O)(=O)C=O | CC1OC1CS(=O)(=O)C=O | true | CCC(C)(C)CC1CC1C | C1CO1 | 164.182 | 34.8723 | -0.6213 | 4 | 0 | 18 | 63.74 |
CC1OC2=C(SN=N2)C1C | CC1Oc2nnsc2C1C | false | CC1CC2CCCC2C1C | C1Cc2snnc2O1 | 156.21 | 38.414 | 1.4225 | 4 | 0 | 18 | 35.01 |
NCC=COC1=NSC=N1 | NCC=COc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.198 | 38.7314 | 0.3893 | 5 | 1 | 17 | 61.03 |
C=C1NC(=S)NCCC=C1 | C=C1C=CCCNC(=S)N1 | false | CC1CCCCCC(C)C1 | C=C1C=CCCNC(=S)N1 | 154.238 | 46.6334 | 0.9241 | 1 | 2 | 20 | 24.06 |
CC1=NOC2=C1C(Cl)=CO2 | Cc1noc2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cnoc2o1 | 157.556 | 36.022 | 2.38262 | 3 | 0 | 14 | 39.17 |
C1C2NC3=C(OC12)SC=C3 | c1cc2c(s1)OC1CC1N2 | false | C1CC2CC3CC3CC2C1 | c1cc2c(s1)OC1CC1N2 | 153.206 | 40.7627 | 1.6933 | 3 | 1 | 17 | 21.26 |
OC1=CC2=C(O1)C(Cl)=CN2 | Oc1cc2[nH]cc(Cl)c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2occc2[nH]1 | 157.556 | 37.2395 | 2.1199 | 2 | 2 | 14 | 49.16 |
CC1=NC(C)=C(S1)C1CO1 | Cc1nc(C)c(C2CO2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1ncc(C2CO2)s1 | 155.222 | 40.281 | 1.83124 | 3 | 0 | 19 | 25.42 |
CC(C#N)C1=CC(N)=CS1 | CC(C#N)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.222 | 42.7594 | 1.95738 | 3 | 1 | 18 | 49.81 |
CC(N)=C(C)S(=O)(=O)NO | CC(N)=C(C)S(=O)(=O)NO | true | CCC(C)(C)C(C)C(C)C | 166.202 | 36.4034 | -0.4949 | 4 | 3 | 20 | 92.42 |
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