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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=CC2=CSC(N)=C2O1 | Nc1cc2csc(N)c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2cscc2o1 | 154.194 | 42.9158 | 1.6587 | 4 | 2 | 16 | 65.18 |
OCCC12CN1C(=S)NC2 | OCCC12CNC(=S)N1C2 | false | CCCC12CCC(C)C1C2 | S=C1NCC2CN12 | 158.226 | 41.7405 | -0.6887 | 2 | 2 | 20 | 35.27 |
CC(C)NC1=C(N)N=CS1 | CC(C)Nc1scnc1N | false | CC(C)CC1CCCC1C | c1cscn1 | 157.242 | 45.2851 | 1.5456 | 4 | 2 | 21 | 50.94 |
S=C1NCC2=C(CNC2)N1 | S=C1NCC2=C(CNC2)N1 | true | CC1CCC2CCCC2C1 | S=C1NCC2=C(CNC2)N1 | 155.226 | 43.6321 | -0.6786 | 2 | 3 | 19 | 36.09 |
NCC=CS(=O)(=O)NC=C | C=CNS(=O)(=O)C=CCN | false | CCCCC(C)(C)CCC | 162.214 | 40.4469 | -0.4783 | 3 | 2 | 20 | 72.19 |
|
CC(=C)C(O)C1=NC=CS1 | C=C(C)C(O)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.222 | 41.8878 | 1.7526 | 3 | 1 | 19 | 33.12 |
NCCC1=CC(N)=C(N)S1 | NCCc1cc(N)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 157.242 | 45.9022 | 0.4137 | 4 | 3 | 21 | 78.06 |
CNC1=CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)C=C1NC | false | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)N1 | 160.198 | 38.3382 | -0.5061 | 3 | 2 | 18 | 58.2 |
O=S1(=O)CC=C2CCOC12 | O=S1(=O)CC=C2CCOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CC=C2CCOC21 | 160.194 | 36.2268 | 0.0876 | 3 | 0 | 18 | 43.37 |
C=CC1=CC2=C(CCO2)S1 | C=Cc1cc2c(s1)CCO2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCO2 | 152.218 | 43.609 | 2.326 | 2 | 0 | 18 | 9.23 |
C1NC2=CSC=C2OC=C1 | C1=COc2cscc2NC1 | false | C1CCC2CCCC2CC1 | C1=COc2cscc2NC1 | 153.206 | 42.5767 | 2.0661 | 3 | 1 | 17 | 21.26 |
NC=CC(=O)C1=NSC=N1 | NC=CC(=O)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 155.182 | 37.5669 | 0.1932 | 5 | 1 | 15 | 68.87 |
NC1=NSC(=C1)C#CC=C | C=CC#Cc1cc(N)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 150.206 | 43.6014 | 1.2628 | 3 | 1 | 16 | 38.91 |
O1C=CC(=C1)C1=NC=CS1 | c1csc(-c2ccoc2)n1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2ccoc2)n1 | 151.19 | 39.816 | 2.4031 | 3 | 0 | 15 | 26.03 |
CONC(=S)NCC1CN1 | CONC(=S)NCC1CN1 | true | CCCC(C)CCC1CC1 | C1CN1 | 161.23 | 42.5361 | -1.0163 | 3 | 3 | 21 | 55.23 |
NCC1=C(C=CS1)[N+]([O-])=O | NCc1sccc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1ccsc1 | 158.182 | 38.8648 | 1.115 | 4 | 1 | 16 | 69.16 |
ON=C1SNN=C1CC=C | C=CCc1n[nH]sc1=NO | false | CCCC1CCCC1CC | N=c1cn[nH]s1 | 157.198 | 37.7152 | 0.4896 | 4 | 2 | 17 | 61.27 |
CN=C1NC(C=CO)=CS1 | CN=c1[nH]c(C=CO)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 156.21 | 41.8195 | 1.1354 | 3 | 2 | 18 | 48.38 |
CC=NN1CC(C)NC1=S | CC=NN1CC(C)NC1=S | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 157.242 | 46.0677 | 0.5707 | 2 | 1 | 21 | 27.63 |
O=C1OC=CC2=C1C=CS2 | O=c1occc2sccc12 | false | CC1CCCC2CCCC12 | O=c1occc2sccc12 | 152.174 | 40.361 | 1.8545 | 3 | 0 | 14 | 30.21 |
O=S1(=O)C2CNC1COC2 | O=S1(=O)C2CNC1COC2 | true | CC1(C)C2CCCC1CC2 | O=S1(=O)C2CNC1COC2 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 55.4 |
CC(C)CN(O)S(N)(=O)=O | CC(C)CN(O)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 168.218 | 36.4377 | -0.4629 | 3 | 2 | 22 | 83.63 |
|
OC1(CCC1)C1=NSC=C1 | OC1(c2ccsn2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2CCC2)ns1 | 155.222 | 39.8618 | 1.5146 | 3 | 1 | 19 | 33.12 |
CN1CC1CS(=O)(=O)C#N | CN1CC1CS(=O)(=O)C#N | true | CCC(C)(C)CC1CC1C | C1CN1 | 160.198 | 35.8178 | -0.80372 | 4 | 0 | 18 | 60.94 |
ClC1=CNC=C1CNN=C | C=NNCc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 157.604 | 42.1914 | 1.3733 | 2 | 2 | 18 | 40.18 |
CN1C(=O)C=CNNC1=S | CN1C(=O)C=CNNC1=S | true | CC1CCCCC(C)C1C | O=C1C=CNNC(=S)N1 | 157.198 | 40.7794 | -0.6488 | 3 | 2 | 17 | 44.37 |
[O-][N+](=O)C1=C(SC=C1)C#C | C#Cc1sccc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.162 | 38.9084 | 1.6376 | 3 | 0 | 13 | 43.14 |
CN1NC(=O)C2=C1C=NS2 | Cn1[nH]c(=O)c2sncc21 | false | CC1CC(C)C2CCCC12 | O=c1[nH][nH]c2cnsc12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
CC1OC2=C(SC=C2)C1N | CC1Oc2ccsc2C1N | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCO2 | 155.222 | 41.3374 | 1.5288 | 3 | 1 | 19 | 35.25 |
C=C1CS(=O)(=O)OCCO1 | C=C1CS(=O)(=O)OCCO1 | true | CC1CCCCC(C)(C)C1 | C=C1CS(=O)(=O)OCCO1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
CNC(=S)NCC(=O)C=C | C=CC(=O)CNC(=S)NC | false | CCC(C)CCC(C)CC | 158.226 | 44.8644 | -0.1646 | 2 | 2 | 20 | 41.13 |
|
CN1SC=CC1=NCC=C | C=CCN=c1ccsn1C | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 154.238 | 43.917 | 1.1733 | 3 | 0 | 20 | 17.29 |
CC(C)N1CC=CNC1=S | CC(C)N1CC=CNC1=S | true | CC(C)C1CCCCC1C | S=C1NC=CCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CC(=O)C=CC1=CSN=N1 | CC(=O)C=Cc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
CC(C)(NS(C)(=O)=O)C#N | CC(C)(C#N)NS(C)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 162.214 | 37.6715 | -0.16222 | 3 | 1 | 20 | 69.96 |
|
ON=C1NCCCS1(=O)=O | O=S1(=O)CCCNC1=NO | false | CCC1CCCCC1(C)C | N=C1NCCCS1(=O)=O | 164.186 | 35.628 | -0.8603 | 4 | 2 | 18 | 78.76 |
CCCCN=C1NN=CS1 | CCCCN=c1[nH]ncs1 | false | CCCCCC1CCCC1 | N=c1[nH]ncs1 | 157.242 | 41.8027 | 1.172 | 3 | 1 | 21 | 41.04 |
NCCC1=CC(Cl)=C(O)N1 | NCCc1cc(Cl)c(O)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 160.604 | 40.2259 | 0.8749 | 2 | 3 | 19 | 62.04 |
CN(C)NC1=NSC=C1O | CN(C)Nc1nscc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 159.214 | 41.0885 | 0.7372 | 5 | 2 | 19 | 48.39 |
NC(=N)NOC1=CSC=C1 | N=C(N)NOc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 157.198 | 39.9968 | 0.52497 | 3 | 3 | 17 | 71.13 |
CN=C1NCCNS1(=O)=O | CN=C1NCCNS1(=O)=O | true | CCC1CCCCC1(C)C | N=C1NCCNS1(=O)=O | 163.202 | 38.2842 | -1.5052 | 3 | 2 | 19 | 70.56 |
NCC1C2N1C=NS2(=O)=O | NCC1C2N1C=NS2(=O)=O | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)N=CN2CC21 | 161.186 | 35.8812 | -1.6729 | 4 | 1 | 17 | 75.53 |
CN1C(=N)C(CO)NC1=S | CN1C(=N)C(CO)NC1=S | true | CCC1CC(C)C(C)C1C | N=C1CNC(=S)N1 | 159.214 | 42.0972 | -0.85553 | 3 | 3 | 19 | 59.35 |
NC=C(C=O)C1=NN=CS1 | NC=C(C=O)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 155.182 | 38.1374 | 0.0366 | 5 | 1 | 15 | 68.87 |
CC1=NSC2=C1OC1CC21 | Cc1nsc2c1OC1CC21 | false | CC1CCC2C1CC1CC12 | c1nsc2c1OC1CC21 | 153.206 | 38.625 | 1.69982 | 3 | 0 | 17 | 22.12 |
CC1=NC(=O)C=NC=C1Cl | Cc1nc(=O)cncc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1cncccn1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
O=S1(=O)CC2NC2(C1)C#C | C#CC12CS(=O)(=O)CC1N2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2NC2C1 | 157.194 | 37.1415 | -1.2414 | 3 | 1 | 17 | 56.08 |
CC1(O)CC(O)S(=O)(=O)C1 | CC1(O)CC(O)S(=O)(=O)C1 | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
CCC1=C(SC(N)=C1)C=C | C=Cc1sc(N)cc1CC | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.25 | 48.2004 | 2.5357 | 2 | 1 | 21 | 26.02 |
OC1=CSN=C1N1CCC1 | Oc1csnc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(N2CCC2)ns1 | 156.21 | 40.6088 | 1.0588 | 4 | 1 | 18 | 36.36 |
CC1=C(SC(=O)N1)C(N)=N | Cc1[nH]c(=O)sc1C(=N)N | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 157.198 | 40.6928 | 0.02889 | 3 | 3 | 17 | 82.73 |
NS(=O)(=O)CC1(CC1)C=O | NS(=O)(=O)CC1(C=O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 163.198 | 35.7052 | -0.746 | 3 | 1 | 19 | 77.23 |
CC1=C(C=CC=C)C=NS1 | C=CC=Cc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 151.234 | 46.082 | 2.65072 | 2 | 0 | 19 | 12.89 |
CC1=C(O)C2=C(O1)C=NS2 | Cc1oc2cnsc2c1O | false | CC1CC2CCCC2C1C | c1cc2sncc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
CN1C(C=O)C2=CSN=C12 | CN1c2nscc2C1C=O | false | CCC1C(C)C2CCCC12 | c1snc2c1CN2 | 154.194 | 39.322 | 0.8329 | 4 | 0 | 16 | 33.2 |
O=S1(=O)NOCC1CC#C | C#CCC1CONS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CCON1 | 161.182 | 35.2455 | -0.7571 | 3 | 1 | 17 | 55.4 |
NC1=C2NCCOC2=NS1 | Nc1snc2c1NCCO2 | false | CC1CCC2CCCCC12 | c1snc2c1NCCO2 | 157.198 | 40.5111 | 0.5296 | 5 | 2 | 17 | 60.17 |
OC1(CC1)C1=CSC(=N)N1 | N=c1[nH]c(C2(O)CC2)cs1 | false | CC1CCC(C2(C)CC2)C1 | N=c1[nH]c(C2CC2)cs1 | 156.21 | 37.6552 | 0.53707 | 3 | 3 | 18 | 59.87 |
CC1NS(=O)(=O)C=C1C#N | CC1NS(=O)(=O)C=C1C#N | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCN1 | 158.182 | 35.2135 | -0.28462 | 3 | 1 | 16 | 69.96 |
CC1=NSC2=C1NCC2N | Cc1nsc2c1NCC2N | false | CC1CCC2C(C)CCC12 | c1nsc2c1NCC2 | 155.226 | 42.2691 | 0.87682 | 4 | 2 | 19 | 50.94 |
CC=CS(=O)(=O)C(=C)CO | C=C(CO)S(=O)(=O)C=CC | false | CCCC(C)(C)C(C)CC | 162.21 | 39.9596 | 0.4408 | 3 | 1 | 20 | 54.37 |
|
O=S1(=O)COC2CNC=C12 | O=S1(=O)COC2CNC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COC2CNC=C21 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 55.4 |
CCN1C(=O)C2CN2C1=S | CCN1C(=O)C2CN2C1=S | true | CCC1C(C)C2CC2C1C | O=C1NC(=S)N2CC12 | 156.21 | 40.479 | -0.1824 | 2 | 0 | 18 | 23.32 |
CC1=CC=C(S1)C1CCC1 | Cc1ccc(C2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCC2)c1 | 152.262 | 45.648 | 3.32402 | 1 | 0 | 22 | 0 |
O=S1(=O)NC2CCNC2=C1 | O=S1(=O)C=C2NCCC2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2NCCC2N1 | 160.198 | 36.5462 | -0.8773 | 3 | 2 | 18 | 58.2 |
NCC1=CC2=C(CCC2)S1 | NCc1cc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 153.25 | 44.2354 | 1.6955 | 2 | 1 | 21 | 26.02 |
CC1(C)CN(C(N)=S)C1=O | CC1(C)CN(C(N)=S)C1=O | true | CC(C)C1CC(C)(C)C1C | O=C1CCN1 | 158.226 | 42.2794 | 0.0984 | 2 | 1 | 20 | 46.33 |
C=C1CC2N(CS2(=O)=O)C1 | C=C1CC2N(C1)CS2(=O)=O | false | CC1CC2CC(C)(C)C2C1 | C=C1CC2N(C1)CS2(=O)=O | 159.21 | 38.0378 | -0.0397 | 3 | 0 | 19 | 37.38 |
CS(=O)(=O)NC(=N)CC=O | CS(=O)(=O)NC(=N)CC=O | true | CCCC(C)CC(C)(C)C | 164.186 | 36.3872 | -0.89813 | 4 | 2 | 18 | 87.09 |
|
CN1CC=CCN1C(N)=S | CN1CC=CCN1C(N)=S | true | CC(C)C1CCCCC1C | C1=CCNNC1 | 157.242 | 45.2614 | -0.0514 | 2 | 1 | 21 | 32.5 |
CCS(=O)(=O)CNC(C)C | CCS(=O)(=O)CNC(C)C | true | CCC(C)(C)CCC(C)C | 165.258 | 42.5995 | 0.3766 | 3 | 1 | 25 | 46.17 |
|
COC=C(C#C)S(N)(=O)=O | C#CC(=COC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.182 | 37.0322 | -0.6041 | 3 | 1 | 17 | 69.39 |
|
CNS(=O)(=O)C1CC1C=O | CNS(=O)(=O)C1CC1C=O | true | CCC1CC1C(C)(C)CC | C1CC1 | 163.198 | 35.9385 | -0.877 | 3 | 1 | 19 | 63.24 |
CN(CC(C)(C)C)C(N)=S | CN(CC(C)(C)C)C(N)=S | true | CC(C)C(C)CC(C)(C)C | 160.286 | 48.8704 | 1.2079 | 1 | 1 | 26 | 29.26 |
|
NC1=C(Cl)C2=C(N1)C=NO2 | Nc1[nH]c2cnoc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2oncc2[nH]1 | 157.56 | 37.7821 | 1.3915 | 3 | 2 | 14 | 67.84 |
CC1=CNC2=C1SC=C2Cl | Cc1c[nH]c2c(Cl)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2[nH]1 | 171.652 | 45.9227 | 3.19122 | 1 | 1 | 16 | 15.79 |
O1C=NC=C1C1=CSC=N1 | c1ncc(-c2cscn2)o1 | false | C1CCC(C2CCCC2)C1 | c1ncc(-c2cscn2)o1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
COCC#CC1=NSN=N1 | COCC#Cc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 155.182 | 36.458 | -0.069 | 5 | 0 | 15 | 47.9 |
CC1=C(Cl)C(CC#C)=CO1 | C#CCc1coc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 154.596 | 40.992 | 2.41712 | 1 | 0 | 17 | 13.14 |
CS(=O)(=O)C1NCC1C=C | C=CC1CNC1S(C)(=O)=O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 161.226 | 40.3215 | -0.2375 | 3 | 1 | 21 | 46.17 |
CNC(=S)N1CC(C)CN1 | CNC(=S)N1CC(C)CN1 | true | CCC(C)C1CCC(C)C1 | C1CNNC1 | 159.258 | 45.5304 | -0.053 | 2 | 2 | 23 | 27.3 |
O=S1(=O)C2NC2CC1C#N | N#CC1CC2NC2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2NC21 | 158.182 | 33.6495 | -1.00502 | 4 | 1 | 16 | 79.87 |
C1OC1C1=C2OCC2=NS1 | C1Oc2c1nsc2C1CO1 | false | C1CC1C1CCC2CCC21 | C1Oc2c1nsc2C1CO1 | 155.178 | 35.139 | 1.1068 | 4 | 0 | 15 | 34.65 |
O1C=NC(=C1)C1=NSN=C1 | c1nc(-c2cnsn2)co1 | false | C1CCC(C2CCCC2)C1 | c1nc(-c2cnsn2)co1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
O=S1(=O)CCC2CCON12 | O=S1(=O)CCC2CCON21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2CCON21 | 163.198 | 34.5998 | -0.2742 | 3 | 0 | 19 | 46.61 |
CC1C2OS(=O)(=O)CC12C | CC1C2OS(=O)(=O)CC12C | true | CC1C2CC(C)(C)CC12C | O=S1(=O)CC2CC2O1 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
CC#CC1=C(Cl)C(C)=CN1 | CC#Cc1[nH]cc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 153.612 | 43.0917 | 2.34792 | 0 | 1 | 18 | 15.79 |
CC1CC(=CN1)S(C)(=O)=O | CC1CC(S(C)(=O)=O)=CN1 | false | CC1CCC(C(C)(C)C)C1 | C1=CNCC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CC(NC(N)=S)C1CC1O | CC(NC(N)=S)C1CC1O | true | CC(C)CC(C)C1CC1C | C1CC1 | 160.242 | 43.4969 | -0.4111 | 2 | 3 | 22 | 58.28 |
CC1=COC=C1S(N)(=O)=O | Cc1cocc1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | c1ccoc1 | 161.182 | 34.8182 | 0.23542 | 3 | 1 | 17 | 73.3 |
CS(=O)(=O)C(C#N)C(N)=N | CS(=O)(=O)C(C#N)C(=N)N | false | CCC(C(C)C)C(C)(C)C | 161.186 | 36.1589 | -1.14085 | 4 | 2 | 17 | 107.8 |
|
ClC1=C(NC=C1)C=CC#N | N#CC=Cc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 152.584 | 40.4497 | 2.20488 | 1 | 1 | 15 | 39.58 |
CCC=CC1=CNC(=O)S1 | CCC=Cc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 155.222 | 44.2647 | 1.8596 | 2 | 1 | 19 | 32.86 |
CC=CC1CC(O)S1(=O)=O | CC=CC1CC(O)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
CC1CCS(=O)(=O)OC1=C | C=C1OS(=O)(=O)CCC1C | false | CC1CCC(C)(C)CC1C | C=C1CCCS(=O)(=O)O1 | 162.21 | 37.7928 | 0.8863 | 3 | 0 | 20 | 43.37 |
CCC1=CNC(CN)=C1Cl | CCc1c[nH]c(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 158.632 | 43.0721 | 1.6892 | 1 | 2 | 21 | 41.81 |
CC(=O)C#CS(=O)(=O)CO | CC(=O)C#CS(=O)(=O)CO | true | CCC(C)(C)CCC(C)C | 162.166 | 34.4626 | -1.0991 | 4 | 1 | 16 | 71.44 |
|
NC1=CS(=O)(=O)CCC1=C | C=C1CCS(=O)(=O)C=C1N | false | CC1CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)CC1 | 159.21 | 39.8142 | 0.1612 | 3 | 1 | 19 | 60.16 |
COCOCC1=NSC=C1 | COCOCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.21 | 38.779 | 1.2636 | 4 | 0 | 19 | 31.35 |
CN1CCON(C=N)C1=S | CN1CCON(C=N)C1=S | true | CCC1CCCC(C)C1C | S=C1NCCON1 | 159.214 | 41.8027 | 0.05737 | 3 | 1 | 19 | 39.56 |
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