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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(CC=C)S(O)(=O)=O | C=CCC(NC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 165.214 | 39.2103 | -0.0042 | 3 | 2 | 21 | 66.4 |
|
CC(C#C)C1=CSC(N)=N1 | C#CC(C)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.222 | 43.7744 | 1.462 | 3 | 1 | 18 | 38.91 |
CC(O)(C=C)C1=CSN=N1 | C=CC(C)(O)c1csnn1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 156.21 | 39.6768 | 0.9316 | 4 | 1 | 18 | 46.01 |
S1C=C2N3C=CC=C3C2=N1 | c1cc2n(c1)-c1csnc1-2 | false | C1CC2C(C1)C1CCCC21 | c1cc2n(c1)-c1csnc1-2 | 148.19 | 40.435 | 1.9142 | 3 | 0 | 14 | 17.82 |
O=S1(=O)C=CC(CC#N)=N1 | N#CCC1=NS(=O)(=O)C=C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 156.166 | 35.7248 | 0.19818 | 3 | 0 | 14 | 70.29 |
CC1=NSC2=C1C=C(N)N2 | Cc1nsc2[nH]c(N)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2cnsc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CC1=CNS(=O)(=O)C2CC12 | CC1=CNS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NC=CC2CC21 | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
CC1=CSN2CC=NN=C12 | CC1=CSN2CC=NN=C12 | true | CC1CCC2CCCCC12 | C1=CC2=NN=CCN2S1 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
CC1CON(C1)S(N)(=O)=O | CC1CON(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1CNOC1 | 166.202 | 34.9292 | -0.9268 | 3 | 1 | 20 | 72.63 |
C1C2N1C=NC1=C2SC=N1 | C1=Nc2ncsc2C2CN12 | false | C1CC2CCC3CC3C2C1 | C1=Nc2ncsc2C2CN12 | 151.194 | 39.713 | 1.1732 | 4 | 0 | 15 | 28.26 |
CN1C=CC2=C1C(C)=CS2 | Cc1csc2ccn(C)c12 | false | CC1CCC2CCC(C)C12 | c1cc2sccc2[nH]1 | 151.234 | 45.533 | 2.54822 | 2 | 0 | 19 | 4.93 |
CCCNS(=O)(=O)CNC | CCCNS(=O)(=O)CNC | true | CCCCC(C)(C)CCC | 166.246 | 41.1402 | -0.5073 | 3 | 2 | 24 | 58.2 |
|
O=S1(=O)C=CNCC11CN1 | O=S1(=O)C=CNCC12CN2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)C=CNCC12CN2 | 160.198 | 36.7962 | -1.2249 | 4 | 2 | 18 | 68.11 |
CC1NC1C(=C)NC(N)=S | C=C(NC(N)=S)C1NC1C | false | CC(C)CC(C)C1CC1C | C1CN1 | 157.242 | 45.4468 | -0.3064 | 2 | 3 | 21 | 59.99 |
NC1C2CC3=C(C=CS3)C12 | NC1C2Cc3sccc3C12 | false | CC1C2CC3CCCC3C12 | c1cc2c(s1)CC1CC21 | 151.234 | 42.2294 | 1.3449 | 2 | 1 | 19 | 26.02 |
CNS(=O)(=O)C1CC=NN1 | CNS(=O)(=O)C1CC=NN1 | true | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 163.202 | 38.0122 | -1.1592 | 4 | 2 | 19 | 70.56 |
CNCC1=CSC=C1CO | CNCc1cscc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 43.0055 | 0.9598 | 3 | 2 | 21 | 32.26 |
CC1=NC=CC(Cl)=C1C=C | C=Cc1c(Cl)ccnc1C | false | CCC1C(C)CCCC1C | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
COC1=NN(N)C(C)=C1Cl | COc1nn(N)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 161.592 | 38.6764 | 0.56732 | 4 | 1 | 18 | 53.07 |
NC1=CSC(=N1)N1CCC1 | Nc1csc(N2CCC2)n1 | false | CC1CCC(C2CCC2)C1 | c1csc(N2CCC2)n1 | 155.226 | 43.3564 | 0.9354 | 4 | 1 | 19 | 42.15 |
O1C=NC(=N1)C1=NSC=C1 | c1nc(-c2ccsn2)no1 | false | C1CCC(C2CCCC2)C1 | c1nc(-c2ccsn2)no1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CC#CC1=CC=C(S1)C#C | C#Cc1ccc(C#CC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 146.214 | 44.806 | 2.1008 | 1 | 0 | 16 | 0 |
CNS(=O)(=O)CCCC=O | CNS(=O)(=O)CCCC=O | true | CCCCCC(C)(C)CC | 165.214 | 38.1445 | -0.4853 | 3 | 1 | 21 | 63.24 |
|
O=C1NCCC=CS1(=O)=O | O=C1NCCC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1NCCC=CS1(=O)=O | 161.182 | 36.0755 | 0.0282 | 3 | 1 | 17 | 63.24 |
CC=NN=C1SN(O)C=C1 | CC=NN=c1ccn(O)s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 157.198 | 39.2225 | 0.6933 | 5 | 1 | 17 | 49.88 |
NCCC1=CSC(CN)=C1 | NCCc1csc(CN)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.254 | 44.9688 | 0.708 | 3 | 2 | 22 | 52.04 |
NC1=C(CC=O)C(Cl)=CO1 | Nc1occ(Cl)c1CC=O | false | CCCC1C(C)CCC1C | c1ccoc1 | 159.572 | 37.8984 | 1.2566 | 3 | 1 | 16 | 56.23 |
CC1=CSC2=C1C(N)=CO2 | Cc1csc2occ(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
C(OC1=CC=NS1)C1CN1 | c1cc(OCC2CN2)sn1 | false | C1CCC(CCC2CC2)C1 | c1cc(OCC2CN2)sn1 | 156.21 | 39.3997 | 0.4937 | 4 | 1 | 18 | 44.06 |
O=S1(=O)NN=C2C=CC=C12 | O=S1(=O)NN=C2C=CC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NN=C2C=CC=C21 | 156.166 | 36.7135 | -0.2709 | 3 | 1 | 14 | 58.53 |
CC1OC1C1=CC(Cl)=CO1 | CC1OC1c1cc(Cl)co1 | false | CC1CCC(C2CC2C)C1 | c1coc(C2CO2)c1 | 158.584 | 37.006 | 2.3928 | 2 | 0 | 17 | 25.67 |
OCC1=C(NC(=O)S1)C#C | C#Cc1[nH]c(=O)sc1CO | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 155.178 | 38.7975 | -0.09 | 3 | 2 | 15 | 53.09 |
CC(=N)N(O)C1=NSC=C1 | CC(=N)N(O)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.198 | 39.7802 | 1.33587 | 4 | 2 | 17 | 60.21 |
O1C=NC2=CSN=C2C=N1 | C1=NOC=Nc2csnc21 | false | C1CCC2CCCC2CC1 | C1=NOC=Nc2csnc21 | 153.166 | 38.945 | 1.167 | 5 | 0 | 13 | 46.84 |
O=S1(=O)CNC1C#CC#N | N#CC#CC1NCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 156.166 | 34.0995 | -1.18502 | 4 | 1 | 14 | 69.96 |
ClC1=CC=C2CONC2=C1 | Clc1ccc2c(c1)NOC2 | false | CC1CCC2CCCC2C1 | c1ccc2c(c1)CON2 | 155.584 | 39.8637 | 2.1971 | 2 | 1 | 16 | 21.26 |
CC(C)(O)C1=COC=C1Cl | CC(C)(O)c1cocc1Cl | false | CC1CCCC1C(C)(C)C | c1ccoc1 | 160.6 | 38.9628 | 2.1604 | 2 | 1 | 19 | 33.37 |
NN=C(C=C)C1=CSN=C1 | C=CC(=NN)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 153.21 | 43.0354 | 0.9919 | 4 | 1 | 17 | 51.27 |
NC1COC1C1=NSC=C1 | NC1COC1c1ccsn1 | false | CC1CCC1C1CCCC1 | c1cc(C2CCO2)ns1 | 156.21 | 38.7824 | 0.5417 | 4 | 1 | 18 | 48.14 |
S=C1NN=C2CCC=C2N1 | S=C1NN=C2CCC=C2N1 | true | CC1CCC2CCCC2C1 | S=C1NN=C2CCC=C2N1 | 153.21 | 43.6214 | 0.4978 | 2 | 2 | 17 | 36.42 |
C1OC=CCC2=C1SN=C2 | C1=COCc2sncc2C1 | false | C1CCC2CCCC2CC1 | C1=COCc2sncc2C1 | 153.206 | 39.747 | 1.7295 | 3 | 0 | 17 | 22.12 |
OC1=CN2CS(=O)(=O)C2=N1 | O=S1(=O)Cn2cc(O)nc21 | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Cn2ccnc21 | 160.154 | 31.0776 | -0.6665 | 5 | 1 | 14 | 72.19 |
NS(=O)(=O)C1CNCC1=O | NS(=O)(=O)C1CNCC1=O | true | CC1CCCC1C(C)(C)C | O=C1CCNC1 | 164.186 | 34.7719 | -2.1842 | 4 | 2 | 18 | 89.26 |
CNC1(CC1C)S(N)(=O)=O | CNC1(S(N)(=O)=O)CC1C | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 164.23 | 38.6789 | -0.7696 | 3 | 2 | 22 | 72.19 |
CN=C(NN)C1=CC=CS1 | CN=C(NN)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 155.226 | 44.1031 | 0.5878 | 3 | 2 | 19 | 50.41 |
NC(=O)C1=CNC(=S)NC1 | NC(=O)C1=CNC(=S)NC1 | true | CC1CCC(C(C)C)CC1 | S=C1NC=CCN1 | 157.198 | 41.0138 | -1.1667 | 2 | 3 | 17 | 67.15 |
CS(=O)(=O)C1=COC(O)=C1 | CS(=O)(=O)c1coc(O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 162.166 | 33.4826 | 0.3887 | 4 | 1 | 16 | 67.51 |
NC1=C2CC(=C)OC2=CS1 | C=C1Cc2c(csc2N)O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2cscc2O1 | 153.206 | 42.2034 | 1.7789 | 3 | 1 | 17 | 35.25 |
OC1C2CNS(=O)(=O)NC12 | O=S1(=O)NCC2C(O)C2N1 | false | CC1C2CCC(C)(C)CC12 | O=S1(=O)NCC2CC2N1 | 164.186 | 33.343 | -2.2167 | 3 | 3 | 18 | 78.43 |
O=S1(=O)NNCC2CC2O1 | O=S1(=O)NNCC2CC2O1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)NNCC2CC2O1 | 164.186 | 33.0382 | -1.2559 | 4 | 2 | 18 | 67.43 |
OCC1=CNC(S1)=NC=N | N=CN=c1[nH]cc(CO)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.198 | 38.9392 | 0.07627 | 3 | 3 | 17 | 72.23 |
CCC(=C(N)N)S(N)(=O)=O | CCC(=C(N)N)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 165.218 | 38.799 | -1.2286 | 4 | 3 | 21 | 112.2 |
|
NC(=S)N1NCC2CCC12 | NC(=S)N1NCC2CCC21 | false | CC(C)C1CCC2CCC21 | C1CC2NNCC12 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
CN1CCCN(N)S1(=O)=O | CN1CCCN(N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)NCCCN1 | 165.218 | 37.0602 | -1.2576 | 3 | 1 | 21 | 66.64 |
O=S1(=O)CNC=C(C1)C#N | N#CC1=CNCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CNC1 | 158.182 | 35.4855 | -0.63062 | 4 | 1 | 16 | 69.96 |
CCNCC1=CSC(C)=C1 | CCNCc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.266 | 46.4367 | 2.16602 | 2 | 1 | 23 | 12.03 |
NC1C2C=CNS(=O)(=O)C12 | NC1C2C=CNS(=O)(=O)C12 | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)NC=CC2CC21 | 160.198 | 36.4489 | -1.2412 | 3 | 2 | 18 | 72.19 |
CC1(CO1)C1=C(Cl)C=CN1 | CC1(c2[nH]ccc2Cl)CO1 | false | CC1CCCC1C1(C)CC1 | c1c[nH]c(C2CO2)c1 | 157.6 | 39.1067 | 1.9135 | 1 | 1 | 18 | 28.32 |
ClC1=CC=CN2CCN=C12 | ClC1=CC=CN2CCN=C12 | true | CC1CCCC2CCCC12 | C1=CC2=NCCN2C=C1 | 154.6 | 42.084 | 1.3505 | 2 | 0 | 17 | 15.6 |
C(C1COC1)C1=CN=NS1 | c1nnsc1CC1COC1 | false | C1CCC(CC2CCC2)C1 | c1nnsc1CC1COC1 | 156.21 | 37.922 | 0.727 | 4 | 0 | 18 | 35.01 |
NS(=O)(=O)C(=C)CCC#N | C=C(CCC#N)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 160.198 | 37.0942 | 0.09238 | 3 | 1 | 18 | 83.95 |
|
CS(=O)(=O)C=CNCCO | CS(=O)(=O)C=CNCCO | true | CCCCCCC(C)(C)C | 165.214 | 39.0723 | -0.9159 | 4 | 2 | 21 | 66.4 |
|
CCC1=C(N)SC=C1C=C | C=Cc1csc(N)c1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.25 | 48.2004 | 2.5357 | 2 | 1 | 21 | 26.02 |
OC1=CC(CCC=C)=NS1 | C=CCCc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.222 | 42.2968 | 1.9673 | 3 | 1 | 19 | 33.12 |
CCN(C)S(=O)(=O)ON=C | C=NOS(=O)(=O)N(C)CC | false | CCCC(C)(C)C(C)CC | 166.202 | 37.8578 | -0.1849 | 4 | 0 | 20 | 58.97 |
|
O=S1(=O)CC2CCN2C=C1 | O=S1(=O)C=CN2CCC2C1 | false | CC1(C)CCC2CCC2C1 | O=S1(=O)C=CN2CCC2C1 | 159.21 | 38.0378 | -0.0397 | 3 | 0 | 19 | 37.38 |
CC1(CNS(=O)(=O)O1)C#C | C#CC1(C)CNS(=O)(=O)O1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)NCCO1 | 161.182 | 35.2455 | -0.7571 | 3 | 1 | 17 | 55.4 |
OCCOCC1=NSC=C1 | OCCOCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.21 | 38.8558 | 0.652 | 4 | 1 | 19 | 42.35 |
CNC1=CSN=C1CCO | CNc1csnc1CCO | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 42.4505 | 0.7196 | 4 | 2 | 20 | 45.15 |
NS(=O)(=O)N1C=NC2CC12 | NS(=O)(=O)N1C=NC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1=NC2CC2N1 | 161.186 | 35.6312 | -1.3253 | 3 | 1 | 17 | 75.76 |
CN1SC=C2N=C(C)N=C12 | Cc1nc2csn(C)c-2n1 | false | CC1CC2CCC(C)C2C1 | c1nc2cs[nH]c-2n1 | 153.21 | 40.239 | 1.28982 | 4 | 0 | 17 | 30.71 |
ClC1=CSN=C1C#CC=C | C=CC#Cc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 169.636 | 44.199 | 2.334 | 2 | 0 | 14 | 12.89 |
C1CC2=C(SC=N2)C2NC12 | c1nc2c(s1)C1NC1CC2 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)C1NC1CC2 | 152.222 | 40.0997 | 1.1022 | 3 | 1 | 18 | 34.83 |
CC1OCC2=C1SC(O)=C2 | CC1OCc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)COC2 | 156.206 | 39.1878 | 2.0449 | 3 | 1 | 18 | 29.46 |
CCC(CS(O)(=O)=O)C#N | CCC(C#N)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 163.198 | 35.8096 | 0.42398 | 3 | 1 | 19 | 78.16 |
|
O=C1CC2=CSN=C2CN1 | O=C1Cc2csnc2CN1 | false | CC1CCC2CCCC2C1 | O=C1Cc2csnc2CN1 | 154.194 | 37.6647 | 0.3154 | 3 | 1 | 16 | 41.99 |
O=C1NC(NCC#C)=CS1 | C#CCNc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 154.194 | 42.2624 | 0.4815 | 3 | 2 | 16 | 44.89 |
CC1=CCOC(=C)S1(=O)=O | C=C1OCC=C(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1OCC=CS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
NN=CN1C=C(O)C(Cl)=C1 | NN=Cn1cc(O)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.576 | 39.1842 | 0.5972 | 4 | 2 | 16 | 63.54 |
CC1(CS(O)(=O)=O)CCO1 | CC1(CS(=O)(=O)O)CCO1 | false | CC(C)(C)CC1(C)CCC1 | C1COC1 | 166.198 | 35.3896 | 0.0532 | 3 | 1 | 20 | 63.6 |
ONC(=S)N1CCNCC1 | ONC(=S)N1CCNCC1 | true | CCC(C)C1CCCCC1 | C1CNCCN1 | 161.23 | 41.9629 | -0.8447 | 3 | 3 | 21 | 47.53 |
NC1CCCC2=C1SN=N2 | NC1CCCc2nnsc21 | false | CC1CCCC2CCCC12 | C1CCc2snnc2C1 | 155.226 | 39.7754 | 0.8742 | 4 | 1 | 19 | 51.8 |
S=C1NOCC2CCNN12 | S=C1NOCC2CCNN12 | true | CC1CCCC2CCCC12 | S=C1NOCC2CCNN12 | 159.214 | 39.9324 | -0.615 | 3 | 2 | 19 | 36.53 |
CC1C(O)C1S(=O)(=O)C=O | CC1C(O)C1S(=O)(=O)C=O | true | CCC(C)(C)C1C(C)C1C | C1CC1 | 164.182 | 34.6291 | -1.0294 | 4 | 1 | 18 | 71.44 |
CCC1=CC2=C(O1)SC=C2 | CCc1cc2ccsc2o1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2o1 | 152.218 | 43.469 | 3.0567 | 2 | 0 | 18 | 13.14 |
NCC1=NC2=C(NC=C2)S1 | NCc1nc2cc[nH]c2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2[nH]1 | 153.21 | 41.8621 | 1.0831 | 3 | 2 | 17 | 54.7 |
COC1CNN(C)S1(=O)=O | COC1CNN(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNN1 | 166.202 | 35.4825 | -1.2613 | 4 | 1 | 20 | 58.64 |
CC1=C(N)CCCS1(=O)=O | CC1=C(N)CCCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=CCCC1 | 161.226 | 39.9082 | 0.3852 | 3 | 1 | 21 | 60.16 |
C=CN1N=CC=CNC1=S | C=CN1N=CC=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=CC=NN1 | 153.21 | 45.4017 | 0.8195 | 2 | 1 | 17 | 27.63 |
CN1C(C#N)C2=NSC=C12 | CN1c2csnc2C1C#N | false | CCC1C(C)C2CCCC12 | c1snc2c1NC2 | 151.194 | 38.871 | 1.15758 | 4 | 0 | 15 | 39.92 |
CC(=O)C1=CC(C=O)=CS1 | CC(=O)c1cc(C=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 154.19 | 39.711 | 1.7632 | 3 | 0 | 16 | 34.14 |
C=C1NC(=S)NC1CC#N | C=C1NC(=S)NC1CC#N | true | CCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 153.21 | 42.0274 | 0.26008 | 2 | 2 | 17 | 47.85 |
CS(=O)(=O)N(CC#N)C=N | CS(=O)(=O)N(C=N)CC#N | false | CCCC(CC)C(C)(C)C | 161.186 | 35.9465 | -0.62135 | 4 | 1 | 17 | 85.02 |
|
CN(C(C)=C)C(=S)NC=C | C=CNC(=S)N(C)C(=C)C | false | CCCC(C)C(C)C(C)C | 156.254 | 48.5077 | 1.4698 | 1 | 1 | 22 | 15.27 |
|
C#CC1=C2C=CSN2N=C1 | C#Cc1cnn2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsn2n1 | 148.19 | 41.004 | 1.3771 | 3 | 0 | 14 | 17.3 |
COS(=O)(=O)C1=CNN=C1 | COS(=O)(=O)c1cn[nH]c1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 162.17 | 32.7825 | -0.2552 | 4 | 1 | 16 | 72.05 |
CN1C=NSC1=NC(C)=O | CC(=O)N=c1sncn1C | false | CC(C)CC1CCCC1C | N=c1[nH]cns1 | 157.198 | 37.329 | -0.0712 | 4 | 0 | 17 | 47.25 |
NC(=N)C(=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)C(=N)N | false | CCC(C)(C)C(C)C(C)C | 160.154 | 34.6739 | -1.54553 | 4 | 2 | 14 | 101.08 |
|
CN(CCCO)NC(N)=S | CN(CCCO)NC(N)=S | true | CCCCC(C)CC(C)C | 163.246 | 44.2539 | -0.9512 | 3 | 3 | 23 | 61.52 |
|
OC1=C2COCC(N2)=C1Cl | Oc1c2[nH]c(c1Cl)COC2 | false | CC1C2CCCC(C2)C1C | c1cc2[nH]c1COC2 | 159.572 | 35.9605 | 1.4039 | 2 | 2 | 16 | 45.25 |
Subsets and Splits