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=CC2=CC(=N)SN2N1 | Cc1cc2cc(=N)sn2[nH]1 | false | CC1CC2CC(C)CC2C1 | N=c1cc2cc[nH]n2s1 | 153.21 | 40.2164 | 1.11679 | 3 | 2 | 17 | 44.05 |
C1C2OCC3=C(C=NS3)C12 | c1nsc2c1C1CC1OC2 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1C1CC1OC2 | 153.206 | 38.049 | 1.5292 | 3 | 0 | 17 | 22.12 |
C=C1OCC2CS(=O)(=O)N12 | C=C1OCC2CS(=O)(=O)N12 | true | CC1CCC2CC(C)(C)C12 | C=C1OCC2CS(=O)(=O)N12 | 161.182 | 34.5058 | -0.4982 | 3 | 0 | 17 | 46.61 |
CN=C1NS(=O)(=O)C2NC12 | CN=C1NS(=O)(=O)C2NC12 | true | CCC1CC(C)(C)C2CC12 | N=C1NS(=O)(=O)C2NC12 | 161.186 | 36.1262 | -1.7544 | 4 | 2 | 17 | 80.47 |
NC1=C(SN=C1C=O)C#C | C#Cc1snc(C=O)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 152.178 | 39.8489 | 0.5191 | 4 | 1 | 14 | 55.98 |
CC(N)CN1CCNC1=S | CC(N)CN1CCNC1=S | true | CC(C)CC1CCCC1C | S=C1NCCN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
CC(C)C(=C)C1=NSN=N1 | C=C(c1nnsn1)C(C)C | false | CC(C)C(C)C1CCCC1 | c1nnsn1 | 155.226 | 41.576 | 1.6023 | 4 | 0 | 19 | 38.67 |
CN(C(N)=S)C(=C)CC=C | C=CCC(=C)N(C)C(N)=S | false | CCCC(C)C(C)C(C)C | 156.254 | 48.5024 | 1.2516 | 1 | 1 | 22 | 29.26 |
|
CC=CC(N)C1=NSN=C1 | CC=CC(N)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 155.226 | 41.6514 | 1.114 | 4 | 1 | 19 | 51.8 |
O=CC1(CS(=O)(=O)C1)C#N | N#CC1(C=O)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 159.166 | 32.7638 | -0.87632 | 4 | 0 | 15 | 75 |
CC1CNN(C1)S(N)(=O)=O | CC1CNN(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1CNNC1 | 165.218 | 36.9799 | -1.3538 | 3 | 2 | 21 | 75.43 |
NCC1COS(=O)(=O)C1N | NCC1COS(=O)(=O)C1N | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCO1 | 166.202 | 35.3916 | -1.7939 | 5 | 2 | 20 | 95.41 |
CN1CC=CNS(=O)(=O)N1 | CN1CC=CNS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)NC=CCNN1 | 163.202 | 36.9612 | -1.2155 | 3 | 2 | 19 | 61.44 |
CC(NC(=S)NN=C)C#N | C=NNC(=S)NC(C)C#N | false | CCCC(C)CC(C)CC | 156.214 | 43.4934 | -0.02182 | 3 | 2 | 18 | 60.21 |
|
CC1=C(N)C(Cl)=CC(=N)O1 | Cc1oc(=N)cc(Cl)c1N | false | CC1CC(C)C(C)C(C)C1 | N=c1cccco1 | 158.588 | 38.7221 | 1.30309 | 3 | 2 | 17 | 63.01 |
CC=CC1=NSC(C)=C1N | CC=Cc1nsc(C)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 154.238 | 45.9714 | 2.06682 | 3 | 1 | 20 | 38.91 |
OC1(COC1)C1=CN=CS1 | OC1(c2cncs2)COC1 | false | CC1(C2CCCC2)CCC1 | c1ncc(C2COC2)s1 | 157.194 | 36.8298 | 0.3609 | 4 | 1 | 17 | 42.35 |
CNCCC1=CSN=C1N | CNCCc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 157.242 | 44.1571 | 0.4872 | 4 | 2 | 21 | 50.94 |
NC(=S)N1CCCC(=O)N1 | NC(=S)N1CCCC(=O)N1 | true | CC1CCCC(C(C)C)C1 | O=C1CCCNN1 | 159.214 | 40.8681 | -0.643 | 2 | 2 | 19 | 58.36 |
CC=CN1CC(=C)NC1=S | C=C1CN(C=CC)C(=S)N1 | false | CCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
NCC1=CC(Cl)=CC(=O)N1 | NCc1cc(Cl)cc(=O)[nH]1 | false | CCC1CC(C)CC(C)C1 | O=c1cccc[nH]1 | 158.588 | 39.9641 | 0.487 | 2 | 2 | 17 | 58.88 |
CC(=C)N1C=CSC1=NN | C=C(C)n1ccsc1=NN | false | CCC1CCCC1C(C)C | N=c1[nH]ccs1 | 155.226 | 43.0634 | 0.8146 | 4 | 1 | 19 | 43.31 |
OC12CC1S(=O)(=O)C=CC2 | O=S1(=O)C=CCC2(O)CC21 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)C=CCC2CC21 | 160.194 | 36.0316 | -0.178 | 3 | 1 | 18 | 54.37 |
CON1C=CC(Cl)=C1OC | COc1c(Cl)ccn1OC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 161.588 | 38.498 | 1.2085 | 3 | 0 | 18 | 23.39 |
CC(O)CC1=CC(Cl)=CO1 | CC(O)Cc1cc(Cl)co1 | false | CC(C)CC1CCC(C)C1 | c1ccoc1 | 160.6 | 39.1028 | 1.8563 | 2 | 1 | 19 | 33.37 |
CCC(C)=COS(C)(=O)=O | CCC(C)=COS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 164.226 | 39.9768 | 1.2764 | 3 | 0 | 22 | 43.37 |
|
COC(=C)C1CN1C(N)=S | C=C(OC)C1CN1C(N)=S | false | CCC(C)C1CC1C(C)C | C1CN1 | 158.226 | 43.4284 | 0.0743 | 2 | 1 | 20 | 38.26 |
CN1N=CC2CC2S1(=O)=O | CN1N=CC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NN=CC2CC21 | 160.198 | 37.0698 | -0.3641 | 3 | 0 | 18 | 49.74 |
COCCC(C)S(N)(=O)=O | COCCC(C)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 167.23 | 39.0622 | -0.3001 | 3 | 1 | 23 | 69.39 |
|
CN1C=C(CC#C)SC1=N | C#CCc1cn(C)c(=N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 152.222 | 41.6817 | 0.74177 | 3 | 1 | 18 | 28.78 |
CNS(=O)(=O)NC(C)C#N | CNS(=O)(=O)NC(C)C#N | true | CCC(C)CC(C)(C)CC | 163.202 | 36.1902 | -1.04772 | 3 | 2 | 19 | 81.99 |
|
ClC1=CNC=C1C=CC#C | C#CC=Cc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 151.596 | 43.6697 | 2.3145 | 0 | 1 | 16 | 15.79 |
S=C1NNCC2C=CCN12 | S=C1NNCC2C=CCN12 | true | CC1CCCC2CCCC12 | S=C1NNCC2C=CCN12 | 155.226 | 43.3704 | -0.3805 | 2 | 2 | 19 | 27.3 |
C#CCC1=C(SC=N1)C#C | C#CCc1ncsc1C#C | false | CCCC1CCCC1CC | c1cscn1 | 147.202 | 42.586 | 1.3001 | 2 | 0 | 15 | 12.89 |
CCCCC1=NC=C(C)S1 | CCCCc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.266 | 45.463 | 2.79412 | 2 | 0 | 23 | 12.89 |
CC1=C2NC(=S)NC2=NC1 | CC1=c2[nH]c(=S)[nH]c2=NC1 | false | CC1CC2CCC(C)C2C1 | S=c1[nH]c2c([nH]1)=NCC=2 | 153.21 | 40.7074 | -0.12391 | 2 | 2 | 17 | 43.94 |
C1N=CNNC2=C1C=CS2 | C1=NCc2ccsc2NN1 | false | C1CCC2CCCC2CC1 | C1=NCc2ccsc2NN1 | 153.21 | 43.2734 | 1.2065 | 4 | 2 | 17 | 36.42 |
NCC1=CN2CCN=C2S1 | NCC1=CN2CCN=C2S1 | true | CCC1CC2CCCC2C1 | C1=CN2CCN=C2S1 | 155.226 | 43.7364 | 0.2049 | 4 | 1 | 19 | 41.62 |
NN=C1SN2CCOC2=C1 | NN=c1cc2n(s1)CCO2 | false | CCC1CC2CCCC2C1 | N=c1cc2n(s1)CCO2 | 157.198 | 37.5544 | -0.2836 | 5 | 1 | 17 | 52.54 |
O=CNC1=CS(=O)(=O)N=C1 | O=CNC1=CS(=O)(=O)N=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 160.154 | 34.6945 | -1.012 | 3 | 1 | 14 | 75.6 |
CN=CN1C=C(Cl)C(C)=N1 | CN=Cn1cc(Cl)c(C)n1 | false | CCCC1CC(C)C(C)C1 | c1cn[nH]c1 | 157.604 | 41.788 | 1.35112 | 3 | 0 | 18 | 30.18 |
OC1=C(OC=C1Cl)N1CC1 | Oc1c(Cl)coc1N1CC1 | false | CC1CCC(C2CC2)C1C | c1coc(N2CC2)c1 | 159.572 | 37.5958 | 1.4586 | 3 | 1 | 16 | 36.38 |
C=C1C=CN2SC(=O)N=C12 | C=c1ccn2sc(=O)nc12 | false | CC1CC2CCC(C)C2C1 | C=c1ccn2sc(=O)nc12 | 152.178 | 40.079 | -0.1148 | 4 | 0 | 14 | 34.37 |
CC1=CN(CCO)C(=O)S1 | Cc1cn(CCO)c(=O)s1 | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.21 | 40.4018 | 0.21052 | 4 | 1 | 19 | 42.23 |
CC1=NS(=O)(=O)C(=O)C1=C | C=C1C(=O)S(=O)(=O)N=C1C | false | CC1CC(C)(C)C(C)C1C | C=C1C=NS(=O)(=O)C1=O | 159.166 | 36.1758 | -0.1265 | 3 | 0 | 15 | 63.57 |
CC1CCC(N)=CS1(=O)=O | CC1CCC(N)=CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=CCCC1 | 161.226 | 39.8862 | 0.3836 | 3 | 1 | 21 | 60.16 |
C=C1COC2=C1NC(=O)S2 | C=C1COc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | C=C1COc2sc(=O)[nH]c21 | 155.178 | 39.4687 | 0.842 | 3 | 1 | 15 | 42.09 |
O=CC1=CC=CNC(=S)N1 | O=CC1=CC=CNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CC=CN1 | 154.194 | 42.1564 | 0.0606 | 2 | 2 | 16 | 41.13 |
OC(C1CC1)C1=NSN=N1 | OC(c1nnsn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | C1CC1Cc1nnsn1 | 157.198 | 35.3878 | 0.3765 | 5 | 1 | 17 | 58.9 |
CC1C(N)C1C1=NSC=C1 | CC1C(N)C1c1ccsn1 | false | CC1C(C)C1C1CCCC1 | c1cc(C2CC2)ns1 | 154.238 | 41.9944 | 1.2037 | 3 | 1 | 20 | 38.91 |
CN1CC=CN1C(=S)NO | CN1CC=CN1C(=S)NO | true | CCC(C)C1CCCC1C | C1=CNNC1 | 159.214 | 41.1292 | -0.0738 | 3 | 2 | 19 | 38.74 |
C=CS(=O)(=O)C1=COC=C1 | C=CS(=O)(=O)c1ccoc1 | false | CCC(C)(C)C1CCCC1 | c1ccoc1 | 158.178 | 36.0908 | 1.1968 | 3 | 0 | 16 | 47.28 |
CCC1=C(C)N(O)C(=N)S1 | CCc1sc(=N)n(O)c1C | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 158.226 | 39.4632 | 1.13719 | 4 | 2 | 20 | 49.01 |
CC(N)C1=NSC(C=C)=C1 | C=Cc1cc(C(C)N)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 154.238 | 44.8074 | 1.8058 | 3 | 1 | 20 | 38.91 |
CNN1C=C(Cl)C(C)=C1C | CNn1cc(Cl)c(C)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 44.2007 | 1.93164 | 2 | 1 | 21 | 16.96 |
NCCOCC1=CC=CS1 | NCCOCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 157.238 | 43.0294 | 1.2234 | 3 | 1 | 21 | 35.25 |
CNC1CCN(C)S1(=O)=O | CNC1CCN(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 164.23 | 39.0145 | -0.8028 | 3 | 1 | 22 | 49.41 |
ON1C=C(Cl)C(NC=N)=C1 | N=CNc1cn(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.576 | 39.0329 | 1.39777 | 3 | 3 | 16 | 61.04 |
CC1OCOCCS1(=O)=O | CC1OCOCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCOCOC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
CC(=C)CC1=C(O)SC=C1 | C=C(C)Cc1ccsc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 154.234 | 44.5018 | 2.5723 | 2 | 1 | 20 | 20.23 |
CC(C)(C(N)=N)S(O)(=O)=O | CC(C)(C(=N)N)S(=O)(=O)O | false | CC(C)C(C)(C)C(C)(C)C | 166.202 | 37.5417 | -0.41123 | 3 | 3 | 20 | 104.24 |
|
CS(=O)(=O)CC1=CC=NO1 | CS(=O)(=O)Cc1ccno1 | false | CC(C)(C)CC1CCCC1 | c1cnoc1 | 161.182 | 35.0508 | 0.2192 | 4 | 0 | 17 | 60.17 |
C=CC(=N)N1N=CSC1=O | C=CC(=N)n1ncsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ncs1 | 155.182 | 39.6957 | 0.31617 | 5 | 1 | 15 | 58.74 |
CC1=C(CO)SC=C1C#N | Cc1c(C#N)csc1CO | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.206 | 39.6938 | 1.4205 | 3 | 1 | 17 | 44.02 |
NC1=C(Cl)C=CN1NC=O | Nc1c(Cl)ccn1NC=O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.576 | 39.2791 | 0.4236 | 3 | 2 | 16 | 60.05 |
NN1C(C=C)C=CS1(=O)=O | C=CC1C=CS(=O)(=O)N1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCN1 | 160.198 | 38.0712 | -0.4262 | 3 | 1 | 18 | 63.4 |
CN=C1N(C)CCS1(=O)=O | CN=C1N(C)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1NCCS1(=O)=O | 162.214 | 39.7758 | -0.6676 | 3 | 0 | 20 | 49.74 |
C#CC1=C(C=NS1)N1CC1 | C#Cc1sncc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nscc1N1CC1 | 150.206 | 42.262 | 0.9444 | 3 | 0 | 16 | 15.9 |
CCC1CN1C1=CSN=N1 | CCC1CN1c1csnn1 | false | CCC1CC1C1CCCC1 | c1snnc1N1CC1 | 155.226 | 41.334 | 1.1367 | 4 | 0 | 19 | 28.79 |
NCCC=CC1=CSC=C1 | NCCC=Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 153.25 | 47.0244 | 2.1101 | 2 | 1 | 21 | 26.02 |
CNS(=O)(=O)C=CC(N)=O | CNS(=O)(=O)C=CC(N)=O | true | CCC(C)(C)CCC(C)C | 164.186 | 36.3139 | -1.4654 | 3 | 2 | 18 | 89.26 |
|
CNC1=C2SC=CC2=CN1 | CNc1[nH]cc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2c[nH]cc2s1 | 152.222 | 45.7224 | 2.2711 | 2 | 2 | 18 | 27.82 |
OCC(CO)C1=CC=CS1 | OCC(CO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 158.222 | 41.2316 | 0.8163 | 3 | 2 | 20 | 40.46 |
NC12CC1NS(=O)(=O)C2O | NC12CC1NS(=O)(=O)C2O | true | CC1C(C)(C)CC2CC21C | O=S1(=O)CC2CC2N1 | 164.186 | 33.3857 | -2.2924 | 4 | 3 | 18 | 92.42 |
CC(C)N1C=CC(Cl)=C1C | Cc1c(Cl)ccn1C(C)C | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 157.644 | 44.564 | 3.03082 | 1 | 0 | 22 | 4.93 |
CC(=C)C1=NOC(C)=C1Cl | C=C(C)c1noc(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 157.6 | 40.958 | 2.66952 | 2 | 0 | 18 | 26.03 |
CC(=CC=C)C1=CN=NS1 | C=CC=C(C)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CC1=CSC(C#N)=C1C=C | C=Cc1c(C)csc1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 149.218 | 43.862 | 2.5712 | 2 | 0 | 17 | 23.79 |
N#CCOCC1=CC=NS1 | N#CCOCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.194 | 37.383 | 1.18328 | 4 | 0 | 16 | 45.91 |
NC(=S)N1CCC(O1)C#C | C#CC1CCN(C(N)=S)O1 | false | CCC1CCC(C(C)C)C1 | C1CNOC1 | 156.21 | 41.8144 | -0.1309 | 2 | 1 | 18 | 38.49 |
CNC(=S)NNCC(C)=O | CNC(=S)NNCC(C)=O | true | CCC(C)CCCC(C)C | 161.23 | 43.4771 | -0.8261 | 3 | 3 | 21 | 53.16 |
|
O=C1CCCCCS1(=O)=O | O=C1CCCCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CCCCCS1(=O)=O | 162.21 | 37.2618 | 0.5018 | 3 | 0 | 20 | 51.21 |
NCCCCC1=CC=CS1 | NCCCCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.266 | 46.3114 | 2.0295 | 2 | 1 | 23 | 26.02 |
CN(C)C1=C(N=CS1)C#C | C#Cc1ncsc1N(C)C | false | CCC1CCCC1C(C)C | c1cscn1 | 152.222 | 44.376 | 1.1904 | 3 | 0 | 18 | 16.13 |
CCS(=O)(=O)C=CC(C)=C | C=C(C)C=CS(=O)(=O)CC | false | CCC(C)(C)CCC(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 |
|
O=S1(=O)NCC2OCC2N1 | O=S1(=O)NCC2OCC2N1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)NCC2OCC2N1 | 164.186 | 33.5862 | -1.8086 | 3 | 2 | 18 | 67.43 |
CC#CC1(O)CS(=O)(=O)C1 | CC#CC1(O)CS(=O)(=O)C1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 160.194 | 37.0536 | -0.8308 | 3 | 1 | 18 | 54.37 |
CC1C(C=O)C=CS1(=O)=O | CC1C(C=O)C=CS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCC1 | 160.194 | 37.0758 | 0.1321 | 3 | 0 | 18 | 51.21 |
O=C1COC2C1CS2(=O)=O | O=C1COC2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=C1COC2C1CS2(=O)=O | 162.166 | 32.0238 | -1.0436 | 4 | 0 | 16 | 60.44 |
COS(=O)(=O)COC(C)C | COS(=O)(=O)COC(C)C | true | CCC(C)(C)CCC(C)C | 168.214 | 37.0168 | 0.3451 | 4 | 0 | 22 | 52.6 |
|
CC1OCC(O1)S(C)(=O)=O | CC1OCC(S(C)(=O)=O)O1 | false | CC1CCC(C(C)(C)C)C1 | C1COCO1 | 166.198 | 35.1308 | -0.2501 | 4 | 0 | 20 | 52.6 |
NCCC1=C(CO)N=NS1 | NCCc1snnc1CO | false | CCCC1CCCC1CC | c1csnn1 | 159.214 | 38.5902 | -0.4684 | 5 | 2 | 19 | 72.03 |
CS(=O)(=O)C=C(N)NC=O | CS(=O)(=O)C=C(N)NC=O | true | CCCC(C)CC(C)(C)C | 164.186 | 36.3139 | -1.4654 | 4 | 2 | 18 | 89.26 |
|
CON=C1NC(=S)NC1C | CON=C1NC(=S)NC1C | true | CCCC1CC(C)CC1C | N=C1CNC(=S)N1 | 159.214 | 42.7754 | -0.1875 | 3 | 2 | 19 | 45.65 |
CNCCC1=C(Cl)C=NN1 | CNCCc1[nH]ncc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 159.62 | 41.2284 | 0.825 | 2 | 2 | 20 | 40.71 |
O=S(=O)(CCCC#C)C#N | C#CCCCS(=O)(=O)C#N | false | CCCCCC(C)(C)CC | 157.194 | 37.4668 | 0.29568 | 3 | 0 | 17 | 57.93 |
|
NCC1=CC(Cl)=CC=C1N | NCc1cc(Cl)ccc1N | false | CCC1CC(C)CCC1C | c1ccccc1 | 156.616 | 43.7558 | 1.3809 | 2 | 2 | 19 | 52.04 |
C=CC1=COC(S1)=NN=C | C=Cc1coc(=NN=C)s1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 154.194 | 41.788 | 1.5004 | 4 | 0 | 16 | 37.86 |
OC1C2CC(O)(C2)S1(=O)=O | O=S1(=O)C(O)C2CC1(O)C2 | false | CC1C2CC(C)(C2)C1(C)C | O=S1(=O)CC2CC1C2 | 164.182 | 32.6004 | -1.1682 | 4 | 2 | 18 | 74.6 |
O=S1(=O)CCC(O1)C1CN1 | O=S1(=O)CCC(C2CN2)O1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CCC(C2CN2)O1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 65.31 |
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