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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1=C(CO)SC(N)=C1 | CNc1cc(N)sc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 158.226 | 44.2009 | 0.8643 | 4 | 3 | 20 | 58.28 |
CC1=CCNC(=S)NC1=N | CC1=CCNC(=S)NC1=N | true | CC1CCCC(C)C(C)C1 | N=C1C=CCNC(=S)N1 | 155.226 | 45.2201 | 0.38767 | 2 | 3 | 19 | 47.91 |
O=CC1CC2=C(N1)SN=N2 | O=CC1Cc2nnsc2N1 | false | CCC1CC2CCCC2C1 | C1Cc2nnsc2N1 | 155.182 | 37.0877 | 0.0736 | 5 | 1 | 15 | 54.88 |
CC1CS(=O)(=O)OC2CC12 | CC1CS(=O)(=O)OC2CC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)CCC2CC2O1 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
C=C1NC(=O)C2=C1SC=C2 | C=C1NC(=O)c2ccsc21 | false | CC1CC(C)C2CCCC12 | C=C1NC(=O)c2ccsc21 | 151.19 | 40.8192 | 1.4622 | 2 | 1 | 15 | 29.1 |
CC(=C)C1=C(CO)C=CS1 | C=C(C)c1sccc1CO | false | CCC1CCCC1C(C)C | c1ccsc1 | 154.234 | 44.9498 | 2.2735 | 2 | 1 | 20 | 20.23 |
C=CC1=C(C=O)C(=N)SN1 | C=Cc1[nH]sc(=N)c1C=O | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 154.194 | 40.0029 | 1.01117 | 3 | 2 | 16 | 56.71 |
CC1=NNCC2=C1SC=C2 | CC1=NNCc2ccsc21 | false | CC1CCCC2CCCC12 | C1=NNCc2ccsc21 | 152.222 | 43.3697 | 1.5753 | 3 | 1 | 18 | 24.39 |
CC=CCCCS(N)(=O)=O | CC=CCCCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.242 | 42.0222 | 0.6312 | 2 | 1 | 23 | 60.16 |
|
CN1OC(=NN)C(Cl)=C1C | Cc1c(Cl)c(=NN)on1C | false | CCC1CC(C)C(C)C1C | N=c1cc[nH]o1 | 161.592 | 37.1764 | 0.35432 | 4 | 1 | 18 | 56.45 |
C=CC(=O)NC1=NC=NS1 | C=CC(=O)Nc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 155.182 | 38.7357 | 0.6626 | 4 | 1 | 15 | 54.88 |
NCC(=C)C1=NC=C(N)S1 | C=C(CN)c1ncc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.226 | 44.6148 | 0.6972 | 4 | 2 | 19 | 64.93 |
NC(=O)C1=NSN=C1C#C | C#Cc1nsnc1C(N)=O | false | CCC1CCCC1C(C)C | c1cnsn1 | 153.166 | 36.3619 | -0.3817 | 4 | 1 | 13 | 68.87 |
CC(CCCN)NC(N)=S | CC(CCCN)NC(N)=S | true | CCCCC(C)CC(C)C | 161.274 | 47.6715 | -0.053 | 2 | 3 | 25 | 64.07 |
|
CC1=CS(=O)(=O)NC1=NN | CC1=CS(=O)(=O)NC1=NN | true | CCC1CC(C)(C)CC1C | N=C1C=CS(=O)(=O)N1 | 161.186 | 37.4349 | -0.9046 | 4 | 2 | 17 | 84.55 |
CNC1=C(O)SC(N)=C1N | CNc1c(O)sc(N)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.214 | 44.3553 | 0.6598 | 5 | 4 | 19 | 84.3 |
CC1C(C)C1(C)S(O)(=O)=O | CC1C(C)C1(C)S(=O)(=O)O | false | CC1C(C)C1(C)C(C)(C)C | C1CC1 | 164.226 | 38.2816 | 0.9187 | 2 | 1 | 22 | 54.37 |
CCN=C1SNC(CC)=N1 | CCN=c1nc(CC)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 157.242 | 41.9467 | 0.9542 | 3 | 1 | 21 | 41.04 |
NC1=CC(Cl)=C(S1)C1CN1 | Nc1cc(Cl)c(C2CN2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CN2)c1 | 174.656 | 44.4851 | 1.628 | 3 | 2 | 17 | 47.96 |
OC1=C(SC(=O)N1)C1CC1 | O=c1[nH]c(O)c(C2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1[nH]cc(C2CC2)s1 | 157.194 | 38.5795 | 1.0194 | 3 | 2 | 17 | 53.09 |
CC1=NSC2=C1CNCC2 | Cc1nsc2c1CNCC2 | false | CC1CCC2CCCCC12 | c1nsc2c1CNCC2 | 154.238 | 42.2617 | 1.09722 | 3 | 1 | 20 | 24.92 |
CC=C(C)C1CCS1(=O)=O | CC=C(C)C1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
OS(=O)(=O)C1=CCN=CN1 | O=S(=O)(O)C1=CCN=CN1 | false | CC(C)(C)C1CCCCC1 | C1=CNC=NC1 | 162.17 | 36.1263 | -0.6529 | 4 | 2 | 16 | 78.76 |
C1NCC(=C1)C1=CSN=C1 | C1=C(c2cnsc2)CNC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cnsc2)CNC1 | 152.222 | 42.9607 | 1.1297 | 3 | 1 | 18 | 24.92 |
C=CC#CC1=NC(=O)SN1 | C=CC#Cc1nc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 152.178 | 39.8097 | 0.3689 | 3 | 1 | 14 | 45.75 |
ON=CCC1CS(=O)(=O)N1 | O=S1(=O)CC(CC=NO)N1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 164.186 | 35.606 | -0.8619 | 4 | 2 | 18 | 78.76 |
NC1=CNC(S1)=NCC#C | C#CCN=c1[nH]cc(N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 153.21 | 42.3451 | 0.1923 | 3 | 2 | 17 | 54.17 |
CC1=C(C(N)=N)C(=O)SN1 | Cc1[nH]sc(=O)c1C(=N)N | false | CC(C)C1C(C)CCC1C | O=c1cc[nH]s1 | 157.198 | 40.6928 | 0.02889 | 3 | 3 | 17 | 82.73 |
S=C1NN=C2OCC=C2N1 | S=C1NN=C2OCC=C2N1 | true | CC1CCC2CCCC2C1 | S=C1NN=C2OCC=C2N1 | 155.182 | 40.3394 | -0.3083 | 3 | 2 | 15 | 45.65 |
N=C1NNC2CC1S2(=O)=O | N=C1NNC2CC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | N=C1NNC2CC1S2(=O)=O | 161.186 | 35.1109 | -1.41533 | 4 | 3 | 17 | 82.05 |
O=S1(=O)CC(CO1)C1CC1 | O=S1(=O)CC(C2CC2)CO1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CC2)CO1 | 162.21 | 35.9528 | 0.3726 | 3 | 0 | 20 | 43.37 |
CCNC1=CSC(N)=C1Cl | CCNc1csc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 176.672 | 47.9051 | 2.4155 | 3 | 2 | 19 | 38.05 |
CC1=CC2=C(COC2=O)S1 | Cc1cc2c(s1)COC2=O | false | CC1CC2CCC(C)C2C1 | O=C1OCc2sccc21 | 154.19 | 38.1755 | 1.72692 | 3 | 0 | 16 | 26.3 |
CC=CC1=CNC(N)=C1Cl | CC=Cc1c[nH]c(N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 156.616 | 44.9231 | 2.2834 | 1 | 2 | 19 | 41.81 |
CN1OCCCCS1(=O)=O | CN1OCCCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCCON1 | 165.214 | 36.7358 | -0.0266 | 3 | 0 | 21 | 46.61 |
CC1=CN=NC(=N)C(Cl)=C1 | Cc1cnnc(=N)c(Cl)c1 | false | CC1CCCC(C)C(C)C1 | N=c1ccccnn1 | 155.588 | 37.6337 | 0.91789 | 3 | 1 | 16 | 49.63 |
C1NC1C1=C2CCC2=CS1 | c1sc(C2CN2)c2c1CC2 | false | C1CC1C1CCC2CCC21 | c1sc(C2CN2)c2c1CC2 | 151.234 | 42.4707 | 1.491 | 2 | 1 | 19 | 21.94 |
CN=C(N)C#CS(N)(=O)=O | CN=C(N)C#CS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 161.186 | 38.4296 | -1.7772 | 3 | 2 | 17 | 98.54 |
|
CC1(O)CCCNS1(=O)=O | CC1(O)CCCNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCCCN1 | 165.214 | 36.7803 | -0.5919 | 3 | 2 | 21 | 66.4 |
CCNC1=CN=C(S1)C=O | CCNc1cnc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
OCCC1=C(N=CS1)C#C | C#Cc1ncsc1CCO | false | CCCC1CCCC1CC | c1cscn1 | 153.206 | 40.8388 | 0.6592 | 3 | 1 | 17 | 33.12 |
CNC1CS(=O)(=O)NC1C | CNC1CS(=O)(=O)NC1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCN1 | 164.23 | 39.2322 | -1.1041 | 3 | 2 | 22 | 58.2 |
CC(CC#C)C1=CSN=C1 | C#CCC(C)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.234 | 43.979 | 2.2699 | 2 | 0 | 19 | 12.89 |
NCCCC1=NSC=C1O | NCCCc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 41.1542 | 0.74 | 4 | 2 | 20 | 59.14 |
NC(=N)OC1=CSC(N)=C1 | N=C(N)Oc1csc(N)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.198 | 41.2735 | 0.60257 | 4 | 3 | 17 | 85.12 |
NC(CC#C)=CS(O)(=O)=O | C#CCC(N)=CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 161.182 | 37.269 | -0.3024 | 3 | 2 | 17 | 80.39 |
|
CN(C)C(=S)NNCCO | CN(C)C(=S)NNCCO | true | CCCCCC(C)C(C)C | 163.246 | 44.5092 | -1.0806 | 3 | 3 | 23 | 47.53 |
|
NCC1=NSC2=C1C=CC2 | NCc1nsc2c1C=CC2 | false | CCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 152.222 | 42.7434 | 1.1711 | 3 | 1 | 18 | 38.91 |
CCC1=CN=C(S1)C(C)N | CCc1cnc(C(C)N)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
OCCC1=NC(CO)=CS1 | OCCc1nc(CO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 38.8266 | 0.1702 | 4 | 2 | 19 | 53.35 |
CNC1C(O)C1NC(N)=S | CNC1C(O)C1NC(N)=S | true | CCC1C(C)C1CC(C)C | C1CC1 | 161.23 | 42.5636 | -1.8493 | 3 | 4 | 21 | 70.31 |
COCC(N)C1=CN=CS1 | COCC(N)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 158.226 | 40.9184 | 0.7893 | 4 | 1 | 20 | 48.14 |
N#CCC=CC1=NSN=N1 | N#CCC=Cc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 152.182 | 36.968 | 0.85998 | 5 | 0 | 14 | 62.46 |
C=COC1=CSC=C1C#N | C=COc1cscc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 151.19 | 39.859 | 2.14208 | 3 | 0 | 15 | 33.02 |
CC1=C(N)SC(CC#N)=N1 | Cc1nc(CC#N)sc1N | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 153.21 | 40.5804 | 1.0998 | 4 | 1 | 17 | 62.7 |
CC1=C(Cl)C(N)=C(CO)N1 | Cc1[nH]c(CO)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 40.8749 | 1.05102 | 2 | 3 | 19 | 62.04 |
CN(C)CC1=C(Cl)C=CN1 | CN(C)Cc1[nH]ccc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 158.632 | 43.1937 | 1.7297 | 1 | 1 | 21 | 19.03 |
CCC1=NC(=O)N(S1)C=N | CCc1nc(=O)n(C=N)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ncs[nH]1 | 157.198 | 39.9337 | 0.32237 | 5 | 1 | 17 | 58.74 |
NC1=C(CCO)C(Cl)=CO1 | Nc1occ(Cl)c1CCO | false | CCCC1C(C)CCC1C | c1ccoc1 | 161.588 | 38.9202 | 1.05 | 3 | 2 | 18 | 59.39 |
CC1OC1C1=CSNC1=O | CC1OC1c1cs[nH]c1=O | false | CC1CCCC1C1CC1C | O=c1[nH]scc1C1CO1 | 157.194 | 38.2277 | 0.8962 | 3 | 1 | 17 | 45.39 |
CCC1CNC1S(N)(=O)=O | CCC1CNC1S(N)(=O)=O | true | CCC1CCC1C(C)(C)C | C1CNC1 | 164.23 | 38.6789 | -0.7696 | 3 | 2 | 22 | 72.19 |
CC1CN1CC1=NSN=C1 | CC1CN1Cc1cnsn1 | false | CC1CC1CC1CCCC1 | c1nsnc1CN1CC1 | 155.226 | 39.781 | 0.7422 | 4 | 0 | 19 | 28.79 |
C=C1OC=CC2=C1N=CS2 | C=C1OC=Cc2scnc21 | false | CC1CCCC2CCCC12 | C=C1OC=Cc2scnc21 | 151.19 | 41.267 | 2.1147 | 3 | 0 | 15 | 22.12 |
C1C2CN1C1=C(O2)SN=N1 | C1C2CN1c1nnsc1O2 | false | C1CC2CC3CC(C3)C2C1 | C1C2CN1c1nnsc1O2 | 155.182 | 36.538 | 0.1191 | 5 | 0 | 15 | 38.25 |
CC1=C(Cl)C=C(S1)N1CC1 | Cc1sc(N2CC2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1csc(N2CC2)c1 | 173.668 | 46.279 | 2.52992 | 2 | 0 | 18 | 3.01 |
O=CCC=C1CNC(=S)N1 | O=CCC=C1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | C=C1CNC(=S)N1 | 156.21 | 42.5004 | -0.063 | 2 | 2 | 18 | 41.13 |
C=CS(=O)(=O)NCCC#C | C#CCCNS(=O)(=O)C=C | false | CCCCCC(C)(C)CC | 159.21 | 40.5695 | 0.0726 | 2 | 1 | 19 | 46.17 |
|
CC1CC(=O)NNC(=S)N1 | CC1CC(=O)NNC(=S)N1 | true | CC1CCC(C)CC(C)C1 | O=C1CCNC(=S)NN1 | 159.214 | 41.0911 | -0.7261 | 2 | 3 | 19 | 53.16 |
OCC1=NC2=CSN=C2N1 | OCc1nc2csnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2csnc2[nH]1 | 155.182 | 37.6885 | 0.5117 | 4 | 2 | 15 | 61.8 |
S=C(NCC1CN1)N1CC1 | S=C(NCC1CN1)N1CC1 | true | CC(CCC1CC1)C1CC1 | S=C(NCC1CN1)N1CC1 | 157.242 | 43.9644 | -0.8517 | 2 | 2 | 21 | 36.98 |
C=CCC(=C)C1=NN=NS1 | C=CCC(=C)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 153.21 | 41.552 | 1.5224 | 4 | 0 | 17 | 38.67 |
CN1CC1C1=C(C)C=CS1 | Cc1ccsc1C1CN1C | false | CC1CCCC1C1CC1C | c1csc(C2CN2)c1 | 153.25 | 44.427 | 2.04302 | 2 | 0 | 21 | 3.01 |
N1C=CC=C1C1=CSC=N1 | c1c[nH]c(-c2cscn2)c1 | false | C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2cscn2)c1 | 150.206 | 41.9007 | 2.1382 | 2 | 1 | 16 | 28.68 |
NN=C1OC(=CS1)C1CN1 | NN=c1oc(C2CN2)cs1 | false | CCC1CCC(C2CC2)C1 | N=c1oc(C2CN2)cs1 | 157.198 | 37.0791 | -0.2402 | 5 | 2 | 17 | 73.46 |
CC(=N)N(C1CC1)C(N)=S | CC(=N)N(C(N)=S)C1CC1 | false | CC(C)C(C(C)C)C1CC1 | C1CC1 | 157.242 | 45.0471 | 0.69157 | 2 | 2 | 21 | 53.11 |
O=CCS(=O)(=O)CC1CN1 | O=CCS(=O)(=O)CC1CN1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 163.198 | 36.5085 | -1.4281 | 4 | 1 | 19 | 73.15 |
CCNC1=NSC(CC)=C1 | CCNc1cc(CC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
O=CC1=C(C=CS1)N1CC1 | O=Cc1sccc1N1CC1 | false | CCC1CCCC1C1CC1 | c1cc(N2CC2)cs1 | 153.206 | 41.9195 | 1.3806 | 3 | 0 | 17 | 20.08 |
CS(=O)(=O)N(C=C)C=NN | C=CN(C=NN)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.202 | 39.5592 | -0.7065 | 4 | 1 | 19 | 75.76 |
|
C=COC1=C(C=O)C=CS1 | C=COc1sccc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 154.19 | 40.5315 | 2.0829 | 3 | 0 | 16 | 26.3 |
C=C1NC(=S)N2CC2CO1 | C=C1NC(=S)N2CC2CO1 | true | CC1CCC2CC2C(C)C1 | C=C1NC(=S)N2CC2CO1 | 156.21 | 41.3197 | 0.0465 | 2 | 1 | 18 | 24.27 |
CN(C=N)N1CS(=O)(=O)C1 | CN(C=N)N1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 163.202 | 37.0395 | -0.91433 | 4 | 1 | 19 | 64.47 |
C=CC(=C)C1=NNC(=O)S1 | C=CC(=C)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 154.194 | 41.9657 | 1.0306 | 3 | 1 | 16 | 45.75 |
NC1=C(O)C2=CSC=C2O1 | Nc1oc2cscc2c1O | false | CC1CC2CCCC2C1C | c1cc2cscc2o1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
CC1CN(C)C2=NSC=C12 | CC1CN(C)c2nscc21 | false | CC1CC(C)C2CCCC12 | c1snc2c1CCN2 | 154.238 | 43.799 | 1.6964 | 3 | 0 | 20 | 16.13 |
CC1=NSC(C2CO2)=C1Cl | Cc1nsc(C2CO2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)sn1 | 175.64 | 40.554 | 2.17622 | 3 | 0 | 16 | 25.42 |
CC1(C=CC=C1)S(C)(=O)=O | CC1(S(C)(=O)=O)C=CC=C1 | false | CC(C)(C)C1(C)CCCC1 | C1=CCC=C1 | 158.222 | 41.5288 | 0.9157 | 2 | 0 | 20 | 34.14 |
N=C1SC=C2CCN=CN12 | N=c1scc2n1C=NCC2 | false | CC1CCC2CCCCC12 | N=c1scc2n1C=NCC2 | 153.21 | 40.6247 | 0.46157 | 4 | 1 | 17 | 41.14 |
CN=C1C(C)NC(=S)N1C | CN=C1C(C)NC(=S)N1C | true | CCC1C(C)CC(C)C1C | N=C1CNC(=S)N1 | 157.242 | 46.3177 | 0.2231 | 2 | 1 | 21 | 27.63 |
OC1=CN2C=CCC2=C1Cl | Oc1cn2c(c1Cl)CC=C2 | false | CC1CC2CCCC2C1C | C1=Cn2cccc2C1 | 155.584 | 40.1408 | 1.8739 | 2 | 1 | 16 | 25.16 |
ON=C1CC(=C)NS1(=O)=O | C=C1CC(=NO)S(=O)(=O)N1 | false | CCC1CC(C)CC1(C)C | C=C1CC(=N)S(=O)(=O)N1 | 162.17 | 35.034 | -0.3891 | 4 | 2 | 16 | 78.76 |
CCC(C)OS(=O)(=O)CO | CCC(C)OS(=O)(=O)CO | true | CCC(C)CC(C)(C)CC | 168.214 | 36.8436 | 0.0811 | 4 | 1 | 22 | 63.6 |
|
OC1=C2N(C1)N=CS2(=O)=O | O=S1(=O)C=NN2CC(O)=C21 | false | CC1CC2CCC(C)(C)C12 | O=S1(=O)C=NN2CC=C21 | 160.154 | 33.7726 | -0.5992 | 5 | 1 | 14 | 69.97 |
COC(C)C1=C(O)C=CS1 | COC(C)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 158.222 | 41.4078 | 2.1611 | 3 | 1 | 20 | 29.46 |
C=NN1CCCS(=O)(=O)C1 | C=NN1CCCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNC1 | 162.214 | 39.5258 | -0.32 | 4 | 0 | 20 | 49.74 |
CCC1=CSC=C1C=CC | CC=Cc1cscc1CC | false | CCCC1CCCC1CC | c1ccsc1 | 152.262 | 48.405 | 3.3436 | 1 | 0 | 22 | 0 |
CC1N(C)NC(=S)NC1=O | CC1C(=O)NC(=S)NN1C | false | CC1CC(C)C(C)C(C)C1 | O=C1CNNC(=S)N1 | 159.214 | 41.1014 | -0.774 | 3 | 2 | 19 | 44.37 |
NC(N)=CS(=O)(=O)OC=C | C=COS(=O)(=O)C=C(N)N | false | CCCC(C)(C)CC(C)C | 164.186 | 36.6596 | -0.8074 | 5 | 2 | 18 | 95.41 |
|
CC1N(O)C(C)=NS1(=O)=O | CC1=NS(=O)(=O)C(C)N1O | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)CNC=N1 | 164.186 | 35.1163 | -0.2146 | 4 | 1 | 18 | 69.97 |
CC1CC1S(=O)(=O)CC=C | C=CCS(=O)(=O)C1CC1C | false | CCCC(C)(C)C1CC1C | C1CC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
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