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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CC(C=C1)N1CC1 | O=S1(=O)C=CC(N2CC2)C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=CC(N2CC2)C1 | 159.21 | 38.2878 | -0.3873 | 3 | 0 | 19 | 37.15 |
CN(C)C(=S)N(C=C)C=N | C=CN(C=N)C(=S)N(C)C | false | CCC(CC)C(C)C(C)C | 157.242 | 47.1047 | 0.88547 | 2 | 1 | 21 | 30.33 |
|
O=S1(=O)C2CC(C2)C1C#N | N#CC1C2CC(C2)S1(=O)=O | false | CCC1C2CC(C2)C1(C)C | O=S1(=O)CC2CC1C2 | 157.194 | 34.8328 | 0.08558 | 3 | 0 | 17 | 57.93 |
OC1=C(Cl)C2=C(N1)SC=C2 | Oc1[nH]c2sccc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 173.624 | 42.8505 | 2.5884 | 2 | 2 | 14 | 36.02 |
CC1(N)CC1C1=CC=CS1 | CC1(N)CC1c1cccs1 | false | CC1(C)CC1C1CCCC1 | c1csc(C2CC2)c1 | 153.25 | 44.2694 | 1.9528 | 2 | 1 | 21 | 26.02 |
NC(=S)NCCNC1CC1 | NC(=S)NCCNC1CC1 | true | CC(C)CCCCC1CC1 | C1CC1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 50.08 |
CCC1=NSC(=NC)N1O | CCc1nsc(=NC)n1O | false | CCC1CCC(CC)C1C | N=c1[nH]cns1 | 159.214 | 38.1535 | 0.2748 | 5 | 1 | 19 | 50.41 |
CCCOC1=NSC=C1C | CCCOc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 157.238 | 42.637 | 2.24032 | 3 | 0 | 21 | 22.12 |
CC1=COCC2=C1SN=N2 | CC1=COCc2nnsc21 | false | CC1CCCC2CCCC12 | C1=Cc2snnc2CO1 | 154.194 | 38.349 | 1.4291 | 4 | 0 | 16 | 35.01 |
ONC(=S)N1CC1C1CC1 | ONC(=S)N1CC1C1CC1 | true | CCC(C)C1CC1C1CC1 | C1CC1C1CN1 | 158.226 | 40.7382 | 0.3443 | 2 | 2 | 20 | 35.27 |
NC1=CC(=CS1)C(=O)C=O | Nc1cc(C(=O)C=O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.178 | 39.1259 | 0.7119 | 4 | 1 | 15 | 60.16 |
CC(=C)C1CCS(=O)(=O)C1 | C=C(C)C1CCS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
CCCC1=C2CCC2=CS1 | CCCc1scc2c1CC2 | false | CCCC1CCC2CCC12 | c1scc2c1CC2 | 152.262 | 45.722 | 2.7992 | 1 | 0 | 22 | 0 |
CC(=O)N(CC#C)C(N)=S | C#CCN(C(C)=O)C(N)=S | false | CCCC(C(C)C)C(C)C | 156.21 | 43.0054 | -0.2883 | 2 | 1 | 18 | 46.33 |
|
CC=CC1=C(O)SC(C)=C1 | CC=Cc1cc(C)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
OC(C=C)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(O)C=C | false | CCCC(C)(C)C(C)CC | 160.194 | 38.8236 | -0.4612 | 3 | 1 | 18 | 54.37 |
|
CC1=CC(N)CNS1(=O)=O | CC1=CC(N)CNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CCCN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
C=CC1C=NOCS1(=O)=O | C=CC1C=NOCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=NOC1 | 161.182 | 37.3488 | -0.0707 | 4 | 0 | 17 | 55.73 |
NC1C=COC2=C1N=NS2 | NC1C=COc2snnc21 | false | CC1CCCC2CCCC12 | C1=COc2snnc2C1 | 155.182 | 36.6054 | 0.444 | 5 | 1 | 15 | 61.03 |
NC1=C(SN=C1)N1CCC1 | Nc1cnsc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(N2CCC2)sn1 | 155.226 | 43.3564 | 0.9354 | 4 | 1 | 19 | 42.15 |
CNC(=S)N(C)C(=N)OC | CNC(=S)N(C)C(=N)OC | true | CCC(C)C(C)C(C)CC | 161.23 | 44.1564 | 0.00367 | 3 | 2 | 21 | 48.35 |
|
CN(C(N)=S)C(=C)C1CN1 | C=C(C1CN1)N(C)C(N)=S | false | CC(C)C(C)C(C)C1CC1 | C1CN1 | 157.242 | 45.4791 | -0.3527 | 2 | 2 | 21 | 51.2 |
CC1=C(Cl)C=C(CC#C)S1 | C#CCc1cc(Cl)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 170.664 | 46.603 | 2.88562 | 1 | 0 | 17 | 0 |
CS(=O)(=O)C1CC(O)C1=O | CS(=O)(=O)C1CC(O)C1=O | true | CC1CC(C(C)(C)C)C1C | O=C1CCC1 | 164.182 | 34.2626 | -1.2667 | 4 | 1 | 18 | 71.44 |
NC1CC1C1=NC(=O)NS1 | NC1CC1c1nc(=O)[nH]s1 | false | CC1CCC(C2CC2C)C1 | O=c1nc(C2CC2)s[nH]1 | 157.198 | 38.0681 | -0.354 | 4 | 2 | 17 | 71.77 |
COC1=CC(Cl)=C(S1)C=C | C=Cc1sc(OC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 174.652 | 45.972 | 3.0531 | 2 | 0 | 17 | 9.23 |
COC1=NC=CC(N)=C1Cl | COc1nccc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 158.588 | 40.2114 | 1.3258 | 3 | 1 | 17 | 48.14 |
NC1=NC(=CS1)C(=O)C#C | C#CC(=O)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.178 | 39.6899 | 0.5412 | 4 | 1 | 14 | 55.98 |
N=C1NC(=O)C=CS1(=O)=O | N=C1NC(=O)C=CS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | N=C1NC(=O)C=CS1(=O)=O | 160.154 | 33.9292 | -1.02053 | 4 | 2 | 14 | 87.09 |
CN(C1CC1)S(=O)(=O)NO | CN(C1CC1)S(=O)(=O)NO | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 166.202 | 34.627 | -0.6958 | 3 | 2 | 20 | 69.64 |
CC1=CCOS(=O)(=O)C1=C | C=C1C(C)=CCOS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1C=CCOS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC1CCNCS(=O)(=O)O1 | CC1CCNCS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CNCCCO1 | 165.214 | 36.9535 | -0.3279 | 4 | 1 | 21 | 55.4 |
C=CC1=CNC2=C1SC=C2 | C=Cc1c[nH]c2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2[nH]1 | 149.218 | 46.2667 | 2.8724 | 1 | 1 | 17 | 15.79 |
CC1=CC2=C(S1)C(O)=CS2 | Cc1cc2scc(O)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2s1 | 170.258 | 46.1038 | 2.97682 | 3 | 1 | 16 | 20.23 |
CN(C)C1=NC=NC=C1Cl | CN(C)c1ncncc1Cl | false | CC(C)C1CCCCC1C | c1cncnc1 | 157.604 | 41.369 | 1.196 | 3 | 0 | 18 | 29.02 |
NCCC#CC1=CSC=N1 | NCCC#Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 152.222 | 42.6634 | 0.8434 | 3 | 1 | 18 | 38.91 |
O=S1(=O)COC2CNC1C2 | O=S1(=O)COC2CNC1C2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)COC2CNC1C2 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CS(=O)(=O)C(=C)COC=O | C=C(COC=O)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 |
|
CC#CC=CC1=NSC=C1 | CC#CC=Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
NC1=C(C(Cl)=CO1)[N+]([O-])=O | Nc1occ(Cl)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 162.532 | 34.7848 | 1.4234 | 4 | 1 | 13 | 82.3 |
ClC1=CC=NC2=C1NCC2 | Clc1ccnc2c1NCC2 | false | CC1CCCC2CCCC12 | c1cnc2c(c1)NCC2 | 154.6 | 41.4407 | 1.703 | 2 | 1 | 17 | 24.92 |
CCNC1=CN(C)SC1=O | CCNc1cn(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 158.226 | 43.7237 | 0.8786 | 4 | 1 | 20 | 34.03 |
NC1(CO)CC2=CSN=C12 | NC1(CO)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 156.21 | 38.7692 | -0.1545 | 4 | 2 | 18 | 59.14 |
CCN1N=CC2=C1C=CS2 | CCn1ncc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2[nH]ncc2s1 | 152.222 | 43.284 | 2.1177 | 3 | 0 | 18 | 17.82 |
CNC(=S)N(N)C(C)=CC | CC=C(C)N(N)C(=S)NC | false | CCC(C)C(C)C(C)CC | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 |
|
NC1CNNS(=O)(=O)C=C1 | NC1C=CS(=O)(=O)NNC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCNN1 | 163.202 | 37.1736 | -1.735 | 4 | 3 | 19 | 84.22 |
CCNC1=C(N)NC(=O)S1 | CCNc1sc(=O)[nH]c1N | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.214 | 43.5158 | 0.4504 | 4 | 3 | 19 | 70.91 |
CC(=O)C1CC1S(N)(=O)=O | CC(=O)C1CC1S(N)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CC1 | 163.198 | 35.6832 | -0.7476 | 3 | 1 | 19 | 77.23 |
NCC1=CC2=C(S1)C=CN2 | NCc1cc2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2[nH]1 | 152.222 | 44.0671 | 1.6881 | 2 | 2 | 18 | 41.81 |
ON1C(CNNC1=S)C=C | C=CC1CNNC(=S)N1O | false | CCC1CCCC(C)C1C | S=C1NCCNN1 | 159.214 | 41.3469 | -0.3751 | 3 | 3 | 19 | 47.53 |
CC1CC2(CC2)CS1(=O)=O | CC1CC2(CC2)CS1(=O)=O | true | CC1CC2(CC2)CC1(C)C | O=S1(=O)CCC2(CC2)C1 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
CC(C)(C)C1=C(Cl)C=NO1 | CC(C)(C)c1oncc1Cl | false | CC1CCCC1C(C)(C)C | c1cnoc1 | 159.616 | 40.213 | 2.6255 | 2 | 0 | 20 | 26.03 |
CNC(=S)N(C)CC1CO1 | CNC(=S)N(C)CC1CO1 | true | CCC(C)C(C)CC1CC1 | C1CO1 | 160.242 | 44.0277 | -0.1787 | 2 | 1 | 22 | 27.8 |
N#CC1NCC2=NSN=C12 | N#CC1NCc2nsnc21 | false | CCC1CCC2CCCC12 | C1NCc2nsnc21 | 152.182 | 35.1027 | 0.20598 | 5 | 1 | 14 | 61.6 |
NC1C2CN2S(=O)(=O)C1N | NC1C2CN2S(=O)(=O)C1N | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2CN21 | 163.202 | 35.3646 | -2.3739 | 4 | 2 | 19 | 89.19 |
CC(=N)N1SC=C(C)C1=O | CC(=N)n1scc(C)c1=O | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 156.21 | 42.1147 | 1.06349 | 4 | 1 | 18 | 45.85 |
COC(=CC)N(N)C(N)=S | CC=C(OC)N(N)C(N)=S | false | CCC(CC)C(C)C(C)C | 161.23 | 43.5778 | -0.0866 | 3 | 2 | 21 | 64.51 |
|
CC1CC1C1=CSC(=O)N1 | CC1CC1c1csc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(C2CC2)cs1 | 155.222 | 41.4617 | 1.5598 | 2 | 1 | 19 | 32.86 |
CC(C#C)C1=CC(N)=CS1 | C#CC(C)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.234 | 45.9794 | 2.067 | 2 | 1 | 19 | 26.02 |
CC1=CS(=O)(=O)C(C)(C)O1 | CC1=CS(=O)(=O)C(C)(C)O1 | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)C=COC1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
CC1=C(C)N2N=CSC2=N1 | Cc1nc2scnn2c1C | false | CC1CC2CCCC2C1C | c1cn2ncsc2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
COCC1=C(Cl)C(O)=CN1 | COCc1[nH]cc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 161.588 | 38.1805 | 1.5201 | 2 | 2 | 18 | 45.25 |
CC1=CS(=O)(=O)N(N)CC1 | CC1=CS(=O)(=O)N(N)CC1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=CCCN1 | 162.214 | 38.1872 | -0.2006 | 3 | 1 | 20 | 63.4 |
CCNCC1=C(Cl)C=NN1 | CCNCc1[nH]ncc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 159.62 | 40.9784 | 1.1726 | 2 | 2 | 20 | 40.71 |
CC=C(C)C1=NC(=O)NS1 | CC=C(C)c1nc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ncs[nH]1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
CC1CC(=O)C2=C1C=CS2 | CC1CC(=O)c2sccc21 | false | CC1CC(C)C2CCCC12 | O=C1CCc2ccsc21 | 152.218 | 41.6815 | 2.438 | 2 | 0 | 18 | 17.07 |
O=CCC1=C(N=NS1)C#C | C#Cc1nnsc1CC=O | false | CCCC1CCCC1CC | c1csnn1 | 152.178 | 37.612 | 0.2608 | 4 | 0 | 14 | 42.85 |
CC(=O)NC1=NSC(C)=N1 | CC(=O)Nc1nsc(C)n1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 157.198 | 38.9497 | 0.80492 | 4 | 1 | 17 | 54.88 |
CCC(C)(CO)S(O)(=O)=O | CCC(C)(CO)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 168.214 | 37.3304 | 0.0352 | 3 | 2 | 22 | 74.6 |
|
ClC1=CC(=O)N(C=O)C=C1 | O=Cn1ccc(Cl)cc1=O | false | CCC1CCC(C)CC1C | O=c1cccc[nH]1 | 157.556 | 37.8605 | 0.54 | 3 | 0 | 14 | 39.07 |
CCC1=C(C=C(O)S1)C#C | C#Cc1cc(O)sc1CC | false | CCC1CC(C)CC1CC | c1ccsc1 | 152.218 | 43.2968 | 1.9974 | 2 | 1 | 18 | 20.23 |
CC1=CSC(=N1)C(O)C=O | Cc1csc(C(O)C=O)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 37.8748 | 0.68382 | 4 | 1 | 17 | 50.19 |
C=C(OC1=NC=CS1)C#C | C#CC(=C)Oc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 151.19 | 40.715 | 1.6688 | 3 | 0 | 15 | 22.12 |
COC1C2CC1NC(=S)N2 | COC1C2CC1NC(=S)N2 | true | CCC1C2CC(C)CC1C2 | S=C1NC2CC(C2)N1 | 158.226 | 41.8594 | -0.38 | 2 | 2 | 20 | 33.29 |
O=S1(=O)CNC2=CNN=C12 | O=S1(=O)CNc2c[nH]nc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNc2c[nH]nc21 | 159.17 | 34.2632 | -0.4336 | 4 | 2 | 15 | 74.85 |
CCC(=N)NS(=O)(=O)CC | CCC(=N)NS(=O)(=O)CC | true | CCC(C)CC(C)(C)CC | 164.23 | 40.6142 | 0.31297 | 3 | 2 | 22 | 70.02 |
|
O=CC1COC2=C1C=CS2 | O=CC1COc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCC2 | 154.19 | 38.619 | 1.423 | 3 | 0 | 16 | 26.3 |
COC1C(O)C2=CSN=C12 | COC1c2nscc2C1O | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 157.194 | 36.8238 | 0.8776 | 4 | 1 | 17 | 42.35 |
CC(=C)S(=O)(=O)C(=C)C=O | C=C(C)S(=O)(=O)C(=C)C=O | false | CCC(C)C(C)(C)C(C)C | 160.194 | 38.9378 | 0.6474 | 3 | 0 | 18 | 51.21 |
|
NN=CCC1=CC(=O)SN1 | NN=CCc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 157.198 | 41.3231 | -0.0766 | 4 | 2 | 17 | 71.24 |
C=C1CCOC2=C1SN=C2 | C=C1CCOc2cnsc21 | false | CC1CCCC2CCCC12 | C=C1CCOc2cnsc21 | 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
COS(=O)(=O)C(=CC)C#C | C#CC(=CC)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 |
|
CC1CNC2=C1C(Cl)=CO2 | CC1CNc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c(o1)NCC2 | 157.6 | 40.6227 | 2.462 | 2 | 1 | 18 | 25.17 |
CC1=NN=C(CO)S1(=O)=O | CC1=NN=C(CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=NN=C1 | 162.17 | 36.5496 | -0.861 | 5 | 1 | 16 | 79.09 |
CCC1=CC(C)OS1(=O)=O | CCC1=CC(C)OS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
O=CC1=C2C=CSC2=CO1 | O=Cc1occ2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cocc2s1 | 152.174 | 39.4785 | 2.3068 | 3 | 0 | 14 | 30.21 |
CN1CC(=C)S(=O)(=O)N1C | C=C1CN(C)N(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CNNS1(=O)=O | 162.214 | 38.4528 | -0.3779 | 3 | 0 | 20 | 40.62 |
OS(=O)(=O)CC1(CC1)C#C | C#CC1(CS(=O)(=O)O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 160.194 | 36.9156 | 0.2876 | 2 | 1 | 18 | 54.37 |
CN=CC1=C(NO)C=CS1 | CN=Cc1sccc1NO | false | CCCC1CCCC1CC | c1ccsc1 | 156.21 | 43.2462 | 1.5979 | 4 | 2 | 18 | 44.62 |
O=S1(=O)NCCOC=CN1 | O=S1(=O)NC=COCCN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)NC=COCCN1 | 164.186 | 35.1502 | -1.0882 | 3 | 2 | 18 | 67.43 |
NCCCC1=C(O)C=CS1 | NCCCc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.238 | 43.3592 | 1.345 | 3 | 2 | 21 | 46.25 |
NCCC1=C2CCC2=CS1 | NCCc1scc2c1CC2 | false | CCCC1CCC2CCC12 | c1scc2c1CC2 | 153.25 | 44.4854 | 1.3479 | 2 | 1 | 21 | 26.02 |
O=S1(=O)CN2CC3CC2C13 | O=S1(=O)CN2CC3CC2C31 | false | CC1(C)CC2CC3CC2C31 | O=S1(=O)CN2CC3CC2C31 | 159.21 | 36.1758 | -0.555 | 3 | 0 | 19 | 37.38 |
NCCCN1C=CSC1=N | N=c1sccn1CCCN | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 157.242 | 41.8351 | 0.37787 | 4 | 2 | 21 | 54.8 |
CC1=C(Cl)C=C(C=C)N1N | C=Cc1cc(Cl)c(C)n1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.616 | 44.4204 | 1.80672 | 2 | 1 | 19 | 30.95 |
CN(CC=O)C1=NSC=N1 | CN(CC=O)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.198 | 39.243 | 0.1732 | 5 | 0 | 17 | 46.09 |
CNC1=CN(C)C(C)=C1Cl | CNc1cn(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 44.7067 | 2.02862 | 2 | 1 | 21 | 16.96 |
CS(=O)(=O)C=C1CCNC1 | CS(=O)(=O)C=C1CCNC1 | true | CC(C)(C)CC1CCCC1 | C=C1CCNC1 | 161.226 | 40.4135 | -0.0918 | 3 | 1 | 21 | 46.17 |
CC12OS(=O)(=O)CC1C2O | CC12OS(=O)(=O)CC1C2O | true | CC1C2CC(C)(C)CC12C | O=S1(=O)CC2CC2O1 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
C=CS(=O)(=O)C(=C)NC=N | C=CS(=O)(=O)C(=C)NC=N | true | CCCC(C)C(C)(C)CC | 160.198 | 40.1762 | 0.21257 | 3 | 2 | 18 | 70.02 |
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