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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(N)CNS(=O)(=O)NC1 | CC1(N)CNS(=O)(=O)NC1 | true | CC1(C)CCC(C)(C)CC1 | O=S1(=O)NCCCN1 | 165.218 | 37.5176 | -1.8586 | 3 | 3 | 21 | 84.22 |
CC(C)C1NS(=O)(=O)C1O | CC(C)C1NS(=O)(=O)C1O | true | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 165.214 | 36.6883 | -0.7376 | 3 | 2 | 21 | 66.4 |
CNN1C=C(Cl)C(N)=C1O | CNn1cc(Cl)c(N)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.8039 | 0.6026 | 4 | 3 | 18 | 63.21 |
C1NC2=CSC=C2C2OC12 | c1scc2c1NCC1OC21 | false | C1CC2CCC3CC3C2C1 | c1scc2c1NCC1OC21 | 153.206 | 40.4227 | 1.6135 | 3 | 1 | 17 | 24.56 |
OCCCN=C1SNC=C1 | OCCCN=c1cc[nH]s1 | false | CCCCCC1CCCC1 | N=c1cc[nH]s1 | 158.226 | 40.8025 | 0.3593 | 3 | 2 | 20 | 48.38 |
O=S1(=O)NN=COC1C#C | C#CC1OC=NNS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)COC=NN1 | 160.154 | 34.2535 | -1.1614 | 4 | 1 | 14 | 67.76 |
COCCCC1=NSC=C1 | COCCCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.238 | 42.311 | 1.7221 | 3 | 0 | 21 | 22.12 |
CC(C)C1=NC(=N)SN1O | CC(C)c1nc(=N)sn1O | false | CC1CC(C)C(C(C)C)C1 | N=c1nc[nH]s1 | 159.214 | 37.2322 | 0.78477 | 5 | 2 | 19 | 61.9 |
N=C1NC2=CSC=C2C=N1 | N=c1ncc2cscc2[nH]1 | false | CC1CCC2CCCC2C1 | N=c1ncc2cscc2[nH]1 | 151.194 | 39.8254 | 1.10387 | 3 | 2 | 15 | 52.53 |
NC(=S)N1CCCN1C=O | NC(=S)N1CCCN1C=O | true | CCC1CCCC1C(C)C | C1CNNC1 | 159.214 | 40.8784 | -0.6909 | 2 | 1 | 19 | 49.57 |
O=C1NS(=O)(=O)C2CC1C2 | O=C1NS(=O)(=O)C2CC1C2 | true | CC1CC(C)(C)C2CC1C2 | O=C1NS(=O)(=O)C2CC1C2 | 161.182 | 33.5745 | -0.7754 | 3 | 1 | 17 | 63.24 |
C=CC(=O)N1SC=CC1=N | C=CC(=O)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 154.194 | 38.9872 | 0.85527 | 4 | 1 | 16 | 45.85 |
NN1C(=O)SC=C1CC#C | C#CCc1csc(=O)n1N | false | CCCC1CCC(C)C1C | O=c1[nH]ccs1 | 154.194 | 41.2664 | -0.2007 | 4 | 1 | 16 | 48.02 |
OCC1=C2N=CSC2=NN1 | OCc1[nH]nc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2c[nH]nc2s1 | 155.182 | 37.6885 | 0.5117 | 4 | 2 | 15 | 61.8 |
CN(C)CC1=C(N)SC=C1 | CN(C)Cc1ccsc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.254 | 46.1224 | 1.3919 | 3 | 1 | 22 | 29.26 |
CC1=C2C(O)CC2=C(N)S1 | Cc1sc(N)c2c1C(O)C2 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 155.222 | 42.1322 | 1.22822 | 3 | 2 | 19 | 46.25 |
CC1C2OC1C1=C2SN=C1 | CC1C2OC1c1sncc12 | false | CC1C2CC1C1CCCC21 | c1nsc2c1C1CC2O1 | 153.206 | 37.845 | 1.9052 | 3 | 0 | 17 | 22.12 |
CC1=NC(O)=C(S1)C1CC1 | Cc1nc(O)c(C2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1ncc(C2CC2)s1 | 155.222 | 40.4908 | 2.03452 | 3 | 1 | 19 | 33.12 |
CN1CC1C1=CSC=C1C | Cc1cscc1C1CN1C | false | CC1CCCC1C1CC1C | c1cc(C2CN2)cs1 | 153.25 | 44.427 | 2.04302 | 2 | 0 | 21 | 3.01 |
NS(=O)(=O)CNCCC=C | C=CCCNCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 |
|
NCC(N)C#CS(N)(=O)=O | NCC(N)C#CS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 163.202 | 37.913 | -2.4782 | 4 | 3 | 19 | 112.2 |
|
C1NCC1OC1=CC=NS1 | c1cc(OC2CNC2)sn1 | false | C1CCC(CC2CCC2)C1 | c1cc(OC2CNC2)sn1 | 156.21 | 39.3997 | 0.4937 | 4 | 1 | 18 | 34.15 |
CNCC1=C(Cl)C=C(O)N1 | CNCc1[nH]c(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 40.2312 | 1.0931 | 2 | 3 | 19 | 48.05 |
CC(=C)C=CC1=NC=CS1 | C=C(C)C=Cc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CC1C(O)CNNS1(=O)=O | CC1C(O)CNNS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCNN1 | 166.202 | 35.527 | -1.8266 | 4 | 3 | 20 | 78.43 |
OC1C2CC1C1=C2SC=N1 | OC1C2CC1c1scnc12 | false | CC1C2CC1C1CCCC21 | c1nc2c(s1)C1CC2C1 | 153.206 | 38.2198 | 1.0885 | 3 | 1 | 17 | 33.12 |
CCOS(=O)(=O)C1CCO1 | CCOS(=O)(=O)C1CCO1 | true | CCCC(C)(C)C1CCC1 | C1COC1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 52.6 |
NC1=NN=C(S1)C(O)C#C | C#CC(O)c1nnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 155.182 | 38.1142 | -0.2131 | 5 | 2 | 15 | 72.03 |
CN1CC1C1=NSC(=O)N1 | CN1CC1c1nsc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(C2CN2)ns1 | 157.198 | 38.1057 | -0.1821 | 4 | 1 | 17 | 48.76 |
O=S1(=O)C=C2CC=CC2=N1 | O=S1(=O)C=C2CC=CC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2CC=CC2=N1 | 155.178 | 38.1948 | 0.6146 | 2 | 0 | 15 | 46.5 |
CC1CNC(=S)NC1CO | CC1CNC(=S)NC1CO | true | CCC1CC(C)CCC1C | S=C1NCCCN1 | 160.242 | 43.7742 | -0.5389 | 2 | 3 | 22 | 44.29 |
CC(NN=C)C1=CSC=N1 | C=NNC(C)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.226 | 43.2137 | 1.4093 | 4 | 1 | 19 | 37.28 |
NC1=CC(Cl)=C2N=CSN12 | Nc1cc(Cl)c2ncsn12 | false | CC1CC(C)C2CCCC12 | c1cc2ncsn2c1 | 173.628 | 42.4914 | 1.6314 | 4 | 1 | 14 | 43.32 |
O=C1NC(=CS1(=O)=O)C#C | C#CC1=CS(=O)(=O)C(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | O=C1NC=CS1(=O)=O | 157.15 | 34.3675 | -0.401 | 3 | 1 | 13 | 63.24 |
O=S1(=O)CC2C3CN2C1C3 | O=S1(=O)CC2C3CC1N2C3 | false | CC1(C)CC2C3CC2C1C3 | O=S1(=O)CC2C3CC1N2C3 | 159.21 | 36.1758 | -0.555 | 3 | 0 | 19 | 37.38 |
CS(=O)(=O)C1C2OC=CC12 | CS(=O)(=O)C1C2C=COC21 | false | CC(C)(C)C1C2CCCC21 | C1=CC2CC2O1 | 160.194 | 36.1348 | -0.0581 | 3 | 0 | 18 | 43.37 |
CN1SC(=O)C=C1C1CC1 | Cn1sc(=O)cc1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1cc(C2CC2)[nH]s1 | 155.222 | 41.535 | 1.3242 | 3 | 0 | 19 | 22 |
NC(=O)N(CC#C)C(N)=S | C#CCN(C(N)=O)C(N)=S | false | CCCC(C(C)C)C(C)C | 157.198 | 41.9078 | -0.7561 | 2 | 2 | 17 | 72.35 |
|
CCC(C#C)C1=NC=CS1 | C#CC(CC)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 151.234 | 43.979 | 2.2699 | 2 | 0 | 19 | 12.89 |
NCC(=N)N1CCS1(=O)=O | N=C(CN)N1CCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 163.202 | 37.2739 | -1.43223 | 4 | 2 | 19 | 87.25 |
CNC(C)C1=C(C)SC=N1 | CNC(C)c1ncsc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 156.254 | 44.3257 | 1.73192 | 3 | 1 | 22 | 24.92 |
NC1=C(Cl)C=CN1C=NO | Nc1c(Cl)ccn1C=NO | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.576 | 39.5309 | 0.9893 | 4 | 2 | 16 | 63.54 |
C=C(C#N)C1=CC(=O)SN1 | C=C(C#N)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 152.178 | 39.5867 | 0.97318 | 3 | 1 | 14 | 56.65 |
O=C1NC(=NS1)N1CCC1 | O=c1[nH]c(N2CCC2)ns1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]c(N2CCC2)ns1 | 157.198 | 39.5647 | 0.0415 | 4 | 1 | 17 | 48.99 |
ON1C=CC2=C1C(Cl)=CS2 | On1ccc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2sccc2[nH]1 | 173.624 | 42.0095 | 2.5935 | 3 | 1 | 14 | 25.16 |
CC1CS(=O)(=O)C1(C)C#N | CC1CS(=O)(=O)C1(C)C#N | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCC1 | 159.21 | 36.9688 | 0.33318 | 3 | 0 | 19 | 57.93 |
N#CC1=NC2=C(SC=C2)S1 | N#Cc1nc2ccsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2s1 | 166.23 | 42.212 | 2.22948 | 4 | 0 | 12 | 36.68 |
C=C1CCNNS(=O)(=O)C1 | C=C1CCNNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1CCNNS(=O)(=O)C1 | 162.214 | 38.6822 | -0.6297 | 3 | 2 | 20 | 58.2 |
O=C1NC2=CSC=C2N=N1 | O=c1nnc2cscc2[nH]1 | false | CC1CCC2CCCC2C1 | O=c1nnc2cscc2[nH]1 | 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
CC1=C(SC=N1)C(=N)NO | Cc1ncsc1C(=N)NO | false | CCC(C)C1CCCC1C | c1cscn1 | 157.198 | 38.6019 | 0.75569 | 4 | 3 | 17 | 69 |
NC(=O)S(=O)(=O)CN1CC1 | NC(=O)S(=O)(=O)CN1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CN1 | 164.186 | 34.9432 | -1.247 | 4 | 1 | 18 | 80.24 |
CC(C)CC1=C(O)SC=C1 | CC(C)Cc1ccsc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.25 | 44.5258 | 2.6522 | 2 | 1 | 22 | 20.23 |
CC1=CC2=C(NC(=O)S2)O1 | Cc1cc2sc(=O)[nH]c2o1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2occc2s1 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
CCNCC1=NSC(C)=C1 | CCNCc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 156.254 | 44.2317 | 1.56102 | 3 | 1 | 22 | 24.92 |
CCC(NN=C)S(C)(=O)=O | C=NNC(CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.23 | 41.6075 | -0.0277 | 4 | 1 | 22 | 58.53 |
|
CC1CN(CS(C)(=O)=O)C1 | CC1CN(CS(C)(=O)=O)C1 | true | CC1CC(CC(C)(C)C)C1 | C1CNC1 | 163.242 | 40.4478 | -0.0598 | 3 | 0 | 23 | 37.38 |
O=S1(=O)COCC2CC2C1 | O=S1(=O)COCC2CC2C1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)COCC2CC2C1 | 162.21 | 36.2028 | 0.025 | 3 | 0 | 20 | 43.37 |
CC(C)C=CNS(C)(=O)=O | CC(C)C=CNS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 163.242 | 41.9575 | 0.7053 | 2 | 1 | 23 | 46.17 |
|
ClC1=CNC2=C1NC(=O)N2 | O=c1[nH]c2[nH]cc(Cl)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cc[nH]c2[nH]1 | 157.56 | 38.2801 | 0.8377 | 1 | 3 | 14 | 64.44 |
CC#CC1=C(Cl)C=C(O)O1 | CC#Cc1oc(O)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 156.568 | 37.9348 | 2.01 | 2 | 1 | 15 | 33.37 |
ClC1=CC=CC(Cl)=C1C=C | C=Cc1c(Cl)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 173.042 | 46.553 | 3.6364 | 0 | 0 | 16 | 0 |
COS(=O)(=O)N1CCC1C | COS(=O)(=O)N1CCC1C | true | CCC(C)(C)C1CCC1C | C1CNC1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
CCCC1=CSN=C1NN | CCCc1csnc1NN | false | CCCC1CCCC1CC | c1cnsc1 | 157.242 | 43.9191 | 1.3812 | 4 | 2 | 21 | 50.94 |
COCC1=C(N)SC(N)=N1 | COCc1nc(N)sc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 159.214 | 41.6518 | 0.4539 | 5 | 2 | 19 | 74.16 |
O=S1(=O)N=CN2CC12C#N | N#CC12CN1C=NS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)N=CN2CC21 | 157.154 | 32.4618 | -1.10642 | 4 | 0 | 13 | 73.3 |
CNCCS(=O)(=O)C#CC | CC#CS(=O)(=O)CCNC | false | CCCCC(C)(C)CCC | 161.226 | 41.1635 | -0.3986 | 3 | 1 | 21 | 46.17 |
|
CNNS(=O)(=O)NC(C)C | CNNS(=O)(=O)NC(C)C | true | CCCC(C)(C)CC(C)C | 167.234 | 39.3869 | -1.0468 | 3 | 3 | 23 | 70.23 |
|
N#CC1=C2C=CSN2C=N1 | N#Cc1ncn2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cncn2s1 | 149.178 | 37.784 | 1.26748 | 4 | 0 | 13 | 41.09 |
CC1=C(Cl)C=NN1CCO | Cc1c(Cl)cnn1CCO | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 160.604 | 39.0598 | 0.83722 | 3 | 1 | 19 | 38.05 |
NC1=C(Cl)C2=C(N1)C=CC2 | Nc1[nH]c2c(c1Cl)CC=C2 | false | CC1CC2CCCC2C1C | C1=Cc2[nH]ccc2C1 | 154.6 | 42.9531 | 1.8196 | 1 | 2 | 17 | 41.81 |
NCCCC1CNS1(=O)=O | NCCCC1CNS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 164.23 | 38.9989 | -0.9731 | 3 | 2 | 22 | 72.19 |
CC(N)=CS(=O)(=O)C=CN | CC(N)=CS(=O)(=O)C=CN | true | CCCC(C)(C)CC(C)C | 162.214 | 40.1916 | -0.3489 | 4 | 2 | 20 | 86.18 |
|
CC(C=C)S(=O)(=O)NN=C | C=CC(C)S(=O)(=O)NN=C | false | CCCC(C)(C)C(C)CC | 162.214 | 41.2635 | 0.0959 | 3 | 1 | 20 | 58.53 |
|
CNCC1=CSC(O)=C1Cl | CNCc1csc(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 177.656 | 43.7575 | 1.8265 | 3 | 2 | 18 | 32.26 |
CC(OC=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)OC=O | false | CCCC(C)C(C)(C)CC | 164.182 | 35.7278 | 0.0637 | 4 | 0 | 18 | 60.44 |
|
CC(=O)CN=CNC(N)=S | CC(=O)CN=CNC(N)=S | true | CC(C)CCCCC(C)C | 159.214 | 43.9611 | -0.5631 | 3 | 2 | 19 | 67.48 |
|
CON(C1CC1C)C(N)=S | CON(C(N)=S)C1CC1C | false | CCC(C(C)C)C1CC1C | C1CC1 | 160.242 | 43.2024 | 0.5018 | 2 | 1 | 22 | 38.49 |
OCC1CC2=C(N1)C=NS2 | OCC1Cc2sncc2N1 | false | CCC1CC2CCCC2C1 | c1nsc2c1NCC2 | 156.21 | 40.3145 | 0.472 | 4 | 2 | 18 | 45.15 |
C1CC2C1N=C1N=CSN21 | C1=NC2=NC3CCC3N2S1 | false | C1CC2CC3CCC3C2C1 | C1=NC2=NC3CCC3N2S1 | 153.21 | 42.167 | 0.8791 | 4 | 0 | 17 | 27.96 |
CCC1=CC=C(Cl)C(=O)N1 | CCc1ccc(Cl)c(=O)[nH]1 | false | CCC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 157.6 | 41.4507 | 1.5907 | 1 | 1 | 18 | 32.86 |
CC1=C2C=CSC2=C(N)N1 | Cc1[nH]c(N)c2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2c[nH]cc2s1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
CC1=CSC(=C1)C#CCN | Cc1csc(C#CCN)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 151.234 | 44.9884 | 1.36672 | 2 | 1 | 19 | 26.02 |
COCOC1=CC=C(N)S1 | COCOc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 159.21 | 41.2354 | 1.313 | 4 | 1 | 19 | 44.48 |
O=C1SNN=C1NC1CC1 | O=c1s[nH]nc1NC1CC1 | false | CC1CCCC1CC1CC1 | O=c1s[nH]nc1NC1CC1 | 157.198 | 39.3794 | 0.4057 | 4 | 2 | 17 | 57.78 |
O=CC1=C2SC=CC2=CO1 | O=Cc1occ2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2cocc2s1 | 152.174 | 39.4785 | 2.3068 | 3 | 0 | 14 | 30.21 |
CC1C2CC1NS(=O)(=O)N2 | CC1C2CC1NS(=O)(=O)N2 | true | CC1C2CC1CC(C)(C)C2 | O=S1(=O)NC2CC(C2)N1 | 162.214 | 36.5482 | -0.799 | 2 | 2 | 20 | 58.2 |
COC1=NC(N)=CC=C1Cl | COc1nc(N)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 158.588 | 40.2114 | 1.3258 | 3 | 1 | 17 | 48.14 |
O=S(=O)(C1CC1)C1COC1 | O=S(=O)(C1CC1)C1COC1 | true | CC(C)(C1CCC1)C1CC1 | O=S(=O)(C1CC1)C1COC1 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
CCNC1=CC(Cl)=CN=N1 | CCNc1cc(Cl)cnn1 | false | CCCC1CCCC(C)C1 | c1ccnnc1 | 157.604 | 41.2057 | 1.5618 | 3 | 1 | 18 | 37.81 |
ClC1=C(NNC1=O)N1CC1 | O=c1[nH][nH]c(N2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | O=c1cc(N2CC2)[nH][nH]1 | 159.576 | 38.6364 | 0.1764 | 2 | 2 | 16 | 51.66 |
CN=C1C=CSN1CC=O | CN=c1ccsn1CC=O | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 156.21 | 39.86 | 0.279 | 4 | 0 | 18 | 34.36 |
CC1C(CO)C2=NSN=C12 | CC1c2nsnc2C1CO | false | CCC1C(C)C2CCCC12 | C1Cc2nsnc21 | 156.21 | 38.1508 | 0.7311 | 4 | 1 | 18 | 46.01 |
C=CS(=O)(=O)NC=CC=O | C=CS(=O)(=O)NC=CC=O | true | CCCCCC(C)(C)CC | 161.182 | 37.4565 | -0.2381 | 3 | 1 | 17 | 63.24 |
|
O=S1(=O)NC2CC2(O1)C#C | C#CC12CC1NS(=O)(=O)O2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)NC2CC2O1 | 159.166 | 33.1095 | -1.0047 | 3 | 1 | 15 | 55.4 |
NC1=NC=NC2=CSC=C12 | Nc1ncnc2cscc12 | false | CC1CCCC2CCCC12 | c1ncc2cscc2n1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
CS(=O)(=O)N1NC(=O)C=C1 | CS(=O)(=O)n1ccc(=O)[nH]1 | false | CC1CCC(C(C)(C)C)C1 | O=c1cc[nH][nH]1 | 162.17 | 35.2945 | -1.0159 | 4 | 1 | 16 | 71.93 |
CC1=CC(N)=C(CCO)S1 | Cc1cc(N)c(CCO)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.238 | 44.2582 | 1.17352 | 3 | 2 | 21 | 46.25 |
CNC1=CC=C(C)C(Cl)=C1 | CNc1ccc(C)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 155.628 | 45.7357 | 2.69012 | 1 | 1 | 20 | 12.03 |
CC(CNC(N)=S)CC#N | CC(CC#N)CNC(N)=S | false | CCCC(C)CCC(C)C | 157.242 | 44.1821 | 0.36938 | 2 | 2 | 21 | 61.84 |
|
CC=C(C)CS(=O)(=O)CO | CC=C(C)CS(=O)(=O)CO | true | CCC(C)CC(C)(C)CC | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 |
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