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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)CCCNN=C | C=NNCCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.202 | 38.5843 | -0.5305 | 4 | 2 | 20 | 78.76 | |
NC1C=CC2C1NS2(=O)=O | NC1C=CC2C1NS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)NC2CC=CC21 | 160.198 | 36.7469 | -1.4463 | 3 | 2 | 18 | 72.19 |
CNS(=O)(=O)C1=NOCC1 | CNS(=O)(=O)C1=NOCC1 | true | CCC(C)(C)C1CCCC1 | C1=NOCC1 | 164.186 | 35.9835 | -0.7306 | 4 | 1 | 18 | 67.76 |
CN=C1NSC(CC#C)=N1 | C#CCc1nc(=NC)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1ncs[nH]1 | 153.21 | 40.4887 | 0.1774 | 3 | 1 | 17 | 41.04 |
CN=C1SNC2=C1OCC2 | CN=c1s[nH]c2c1OCC2 | false | CCC1CCC2CCCC12 | N=c1s[nH]c2c1OCC2 | 156.21 | 39.3557 | 0.5416 | 3 | 1 | 18 | 37.38 |
CCS(=O)(=O)NC1CC1N | CCS(=O)(=O)NC1CC1N | true | CCC(C)(C)CC1CC1C | C1CC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
N=C1CCC2CS(=O)(=O)N12 | N=C1CCC2CS(=O)(=O)N12 | true | CC1CCC2CC(C)(C)C12 | N=C1CCC2CS(=O)(=O)N12 | 160.198 | 36.3745 | -0.22853 | 3 | 1 | 18 | 61.23 |
CNC=C(C#C)S(N)(=O)=O | C#CC(=CNC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.198 | 39.0829 | -1.0311 | 3 | 2 | 18 | 72.19 | |
CC1CN1C(=S)NCC=C | C=CCNC(=S)N1CC1C | false | CCCCC(C)C1CC1C | C1CN1 | 156.254 | 46.9657 | 0.751 | 1 | 1 | 22 | 15.04 |
OC1(COS1(=O)=O)C1CC1 | O=S1(=O)OCC1(O)C1CC1 | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)OCC1C1CC1 | 164.182 | 32.5456 | -0.555 | 4 | 1 | 18 | 63.6 |
CNCC1=C(C)OC=C1Cl | CNCc1c(Cl)coc1C | false | CCCC1C(C)CCC1C | c1ccoc1 | 159.616 | 41.2187 | 1.96082 | 2 | 1 | 20 | 25.17 |
NC1=CC2=C(CNCC2)S1 | Nc1cc2c(s1)CNCC2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)CNCC2 | 154.238 | 44.1421 | 0.976 | 3 | 2 | 20 | 38.05 |
CC1C(C)C(=O)N1C(N)=S | CC1C(=O)N(C(N)=S)C1C | false | CC(C)C1C(C)C(C)C1C | O=C1CCN1 | 158.226 | 42.2574 | 0.0968 | 2 | 1 | 20 | 46.33 |
NC1=C(OCC=C)N=NS1 | C=CCOc1nnsc1N | false | CCCCC1CCCC1C | c1csnn1 | 157.198 | 40.0134 | 0.6851 | 5 | 1 | 17 | 61.03 |
NC1=C(SC(C=C)=C1)C#C | C#Cc1sc(C=C)cc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 149.218 | 46.7574 | 1.9546 | 2 | 1 | 17 | 26.02 |
O=S1(=O)CC2CC1OCO2 | O=S1(=O)CC2CC1OCO2 | true | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2CC1OCO2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CNC1CC2=C(O)SN=C12 | CNC1Cc2c1nsc2O | false | CCC1CC2C(C)CCC12 | c1snc2c1CC2 | 156.21 | 39.2835 | 0.6653 | 4 | 2 | 18 | 45.15 |
CON=C1SC(C)=CN1N | CON=c1sc(C)cn1N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 159.214 | 39.7684 | 0.03392 | 5 | 1 | 19 | 52.54 |
OC1C2CC1S(=O)(=O)CO2 | O=S1(=O)COC2CC1C2O | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)COC2CC1C2 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
CCCC(N)CS(O)(=O)=O | CCCC(N)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 167.23 | 39.299 | 0.0016 | 3 | 2 | 23 | 80.39 | |
CN1C=NC(=N)C(Cl)=C1O | Cn1cnc(=N)c(Cl)c1O | false | CC1CCC(C)C(C)C1C | N=c1cc[nH]cn1 | 159.576 | 35.7375 | 0.25857 | 4 | 2 | 16 | 61.9 |
CCC1CN(N=C)C(=S)N1 | C=NN1CC(CC)NC1=S | false | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 157.242 | 46.0677 | 0.5707 | 2 | 1 | 21 | 27.63 |
CC1=CC(CNN=C)=NS1 | C=NNCc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.226 | 43.2397 | 1.15672 | 4 | 1 | 19 | 37.28 |
CC(C)C(N)C1=CC=CS1 | CC(C)C(N)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 155.266 | 46.0854 | 2.4039 | 2 | 1 | 23 | 26.02 |
CN=C1ONC(CN)=C1Cl | CN=c1o[nH]c(CN)c1Cl | false | CCC1CCC(CC)C1C | N=c1cc[nH]o1 | 161.592 | 37.4471 | 0.2503 | 3 | 2 | 18 | 67.31 |
COC1=C(SN=N1)C1CC1 | COc1nnsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nnsc1C1CC1 | 156.21 | 38.436 | 1.4241 | 4 | 0 | 18 | 35.01 |
NC(=O)C1=NSC(=C1)C#C | C#Cc1cc(C(N)=O)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 152.178 | 38.5669 | 0.2233 | 3 | 1 | 14 | 55.98 |
CC1(OC1C#C)S(N)(=O)=O | C#CC1OC1(C)S(N)(=O)=O | false | CCC1CC1(C)C(C)(C)C | C1CO1 | 161.182 | 35.2182 | -0.9769 | 3 | 1 | 17 | 72.69 |
O=S1(=O)NC2CC2C1C#N | N#CC1C2CC2NS1(=O)=O | false | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CC2N1 | 158.182 | 33.3515 | -0.79992 | 3 | 1 | 16 | 69.96 |
CCC(N)C1=C(N)N=CS1 | CCC(N)c1scnc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 157.242 | 43.7458 | 1.1351 | 4 | 2 | 21 | 64.93 |
CC1C(N)CNNS1(=O)=O | CC1C(N)CNNS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCNN1 | 165.218 | 37.4956 | -1.8602 | 4 | 3 | 21 | 84.22 |
NCC(N)C1=CC(Cl)=CS1 | NCC(N)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 176.672 | 45.3118 | 1.36 | 3 | 2 | 19 | 52.04 |
CC=C1OCC2=C1N=NS2 | CC=C1OCc2snnc21 | false | CCC1CCC2CCCC12 | C=C1OCc2snnc21 | 154.194 | 38.349 | 1.4291 | 4 | 0 | 16 | 35.01 |
CCN(OCCN)C(N)=S | CCN(OCCN)C(N)=S | true | CCCCC(CC)C(C)C | 163.246 | 44.1718 | -0.5578 | 3 | 2 | 23 | 64.51 | |
CNN(CC=CC)C(N)=S | CC=CCN(NC)C(N)=S | false | CCCCC(CC)C(C)C | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 | |
O=CCC1=CSC(=N1)C#C | C#Cc1nc(CC=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.19 | 39.817 | 0.8658 | 3 | 0 | 15 | 29.96 |
CNC1CCC2=C1SC=C2 | CNC1CCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCC2 | 153.25 | 44.4407 | 1.9548 | 2 | 1 | 21 | 12.03 |
CC1(CO)CNC(=S)NC1 | CC1(CO)CNC(=S)NC1 | true | CCC1(C)CCC(C)CC1 | S=C1NCCCN1 | 160.242 | 43.7962 | -0.5373 | 2 | 3 | 22 | 44.29 |
CNC(=S)N1CCNC1=O | CNC(=S)N1CCNC1=O | true | CCC(C)C1CCCC1C | O=C1NCCN1 | 159.214 | 41.7624 | -0.4841 | 2 | 2 | 19 | 44.37 |
CC(N)C(C)NC(=S)NO | CC(N)C(C)NC(=S)NO | true | CCC(C)CC(C)C(C)C | 163.246 | 43.7673 | -0.4246 | 3 | 4 | 23 | 70.31 | |
CCCN1N=CCNC1=S | CCCN1N=CCNC1=S | true | CCCC1CCCCC1C | S=C1NCC=NN1 | 157.242 | 46.0897 | 0.5723 | 2 | 1 | 21 | 27.63 |
CC(C)ON=C1SNC=N1 | CC(C)ON=c1nc[nH]s1 | false | CC(C)CCC1CCCC1 | N=c1nc[nH]s1 | 159.214 | 38.2487 | 0.7119 | 4 | 1 | 19 | 50.27 |
CC(C)(C)N1SC(=N)N=C1 | CC(C)(C)n1cnc(=N)s1 | false | CC1CCC(C(C)(C)C)C1 | N=c1nc[nH]s1 | 157.242 | 40.9547 | 1.17907 | 4 | 1 | 21 | 41.67 |
CC1CS(=O)(=O)N(C)C1=O | CC1CS(=O)(=O)N(C)C1=O | true | CC1CC(C)(C)C(C)C1C | O=C1CCS(=O)(=O)N1 | 163.198 | 35.7208 | -0.5757 | 3 | 0 | 19 | 54.45 |
S=C1NCCC2=NC=CN12 | S=C1NCCc2nccn21 | false | CC1CCCC2CCCC12 | S=C1NCCc2nccn21 | 153.21 | 41.9297 | 0.1618 | 3 | 1 | 17 | 29.85 |
C=CS(=O)(=O)C=NN1CC1 | C=CS(=O)(=O)C=NN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 160.198 | 39.1818 | -0.1964 | 4 | 0 | 18 | 49.51 |
NC1=CS(=O)(=O)OCCN1 | NC1=CS(=O)(=O)OCCN1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CNCCO1 | 164.186 | 35.1449 | -1.3064 | 5 | 2 | 18 | 81.42 |
CCCCC1=C(C)N=CS1 | CCCCc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 155.266 | 45.463 | 2.79412 | 2 | 0 | 23 | 12.89 |
CC1=CSC2=C1C(Cl)=CN2 | Cc1csc2[nH]cc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2[nH]1 | 171.652 | 45.9227 | 3.19122 | 1 | 1 | 16 | 15.79 |
NC(=O)NC(=S)N1CCC1 | NC(=O)NC(=S)N1CCC1 | true | CC(C)CC(C)C1CCC1 | C1CNC1 | 159.214 | 41.5071 | -0.3547 | 2 | 2 | 19 | 58.36 |
COC1=CC=C(Cl)C(C)=C1 | COc1ccc(Cl)c(C)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 156.612 | 42.741 | 2.65702 | 1 | 0 | 19 | 9.23 |
CCCOS(=O)(=O)C=CN | CCCOS(=O)(=O)C=CN | true | CCCCC(C)(C)CCC | 165.214 | 38.4902 | 0.1727 | 4 | 1 | 21 | 69.39 | |
CC(C)N(C)CS(N)(=O)=O | CC(C)N(C)CS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 166.246 | 40.8732 | -0.4274 | 3 | 1 | 24 | 63.4 | |
COC1=COC2=C1SC=C2 | COc1coc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2o1 | 154.19 | 40.643 | 2.5029 | 3 | 0 | 16 | 22.37 |
OC1CN=C2SC=NN2C1 | OC1CN=C2SC=NN2C1 | true | CC1CCC2CCCC2C1 | C1=NN2CCCN=C2S1 | 157.198 | 41.0978 | -0.291 | 5 | 1 | 17 | 48.19 |
NC1=CN=C(CCC=C)S1 | C=CCCc1ncc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.238 | 45.0444 | 1.8439 | 3 | 1 | 20 | 38.91 |
O=S1(=O)OCC1NCC#C | C#CCNC1COS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 161.182 | 35.4955 | -1.1047 | 4 | 1 | 17 | 55.4 |
CNC1=C(SC=C1)C#CC | CC#Cc1sccc1NC | false | CCCC1CCCC1CC | c1ccsc1 | 151.234 | 46.4177 | 2.1612 | 2 | 1 | 19 | 12.03 |
C=C1CCC2=C(C1)SC=C2 | C=C1CCc2ccsc2C1 | false | CC1CCC2CCCC2C1 | C=C1CCc2ccsc2C1 | 150.246 | 45.484 | 2.793 | 1 | 0 | 20 | 0 |
O=C1CNCCCS1(=O)=O | O=C1CNCCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CNCCCS1(=O)=O | 163.198 | 36.2805 | -1.0789 | 4 | 1 | 19 | 63.24 |
CCC1CC1ONC(N)=S | CCC1CC1ONC(N)=S | true | CCC1CC1CCC(C)C | C1CC1 | 160.242 | 43.1921 | 0.5497 | 2 | 2 | 22 | 47.28 |
CC1C(O)C1CNC(N)=S | CC1C(O)C1CNC(N)=S | true | CC(C)CCC1C(C)C1C | C1CC1 | 160.242 | 43.4489 | -0.5536 | 2 | 3 | 22 | 58.28 |
CON=CCC1=CC=CS1 | CON=CCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.222 | 43.524 | 1.9228 | 3 | 0 | 19 | 21.59 |
ClC1=C2COC=CN2C=C1 | Clc1ccn2c1COC=C2 | false | CC1CCC2CCCCC12 | C1=Cn2cccc2CO1 | 155.584 | 39.561 | 2.0999 | 2 | 0 | 16 | 14.16 |
CCCS(=O)(=O)C1CC1O | CCCS(=O)(=O)C1CC1O | true | CCCC(C)(C)C1CC1C | C1CC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
CC1C2CCNNC(=S)N12 | CC1C2CCNNC(=S)N12 | true | CC1CCCCC2C(C)C12 | S=C1NNCCC2CN12 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.07 |
O=CCC1CS(=O)(=O)CO1 | O=CCC1CS(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCOC1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
CC(C)C1=CSC(CN)=N1 | CC(C)c1csc(CN)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
NCCCC1=C(O)N=CS1 | NCCCc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 158.226 | 41.1542 | 0.74 | 4 | 2 | 20 | 59.14 |
CNCC(C)C1=CC=CS1 | CNCC(C)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.266 | 46.6607 | 2.071 | 2 | 1 | 23 | 12.03 |
CC1NC1C1=C(O)C=CS1 | CC1NC1c1sccc1O | false | CC1CCCC1C1CC1C | c1csc(C2CN2)c1 | 155.222 | 41.3225 | 1.4865 | 3 | 2 | 19 | 42.17 |
CC1C2NC(=S)NC12C=C | C=CC12NC(=S)NC1C2C | false | CCC12CC(C)CC1C2C | S=C1NC2CC2N1 | 154.238 | 44.7494 | 0.4072 | 1 | 2 | 20 | 24.06 |
CNS(=O)(=O)C(=C)OC=C | C=COC(=C)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 163.198 | 38.4015 | 0.1669 | 3 | 1 | 19 | 55.4 | |
CC(=C)OS(=O)(=O)CC=C | C=CCS(=O)(=O)OC(=C)C | false | CCCC(C)(C)CC(C)C | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
CC12CC1NC(=S)NC2=O | CC12CC1NC(=S)NC2=O | true | CC1CC(C)C2(C)CC2C1 | O=C1NC(=S)NC2CC12 | 156.21 | 40.3884 | -0.2307 | 2 | 2 | 18 | 41.13 |
CC1=CC(CCCO)=CS1 | Cc1cc(CCCO)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.25 | 44.4628 | 1.98142 | 2 | 1 | 22 | 20.23 |
O=S1(=O)C=C2NCCC2=N1 | O=S1(=O)C=C2NCCC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2NCCC2=N1 | 158.182 | 37.0575 | -0.3945 | 3 | 1 | 16 | 58.53 |
OC12CCC1S(=O)(=O)OC2 | O=S1(=O)OCC2(O)CCC21 | false | CC1(C)CCC2(C)CCC12 | O=S1(=O)OCC2CCC21 | 164.182 | 32.8436 | -0.7601 | 4 | 1 | 18 | 63.6 |
COC1=C2SC=CN2C=N1 | COc1ncn2ccsc12 | false | CCC1CCC2CCCC12 | c1cn2cncc2s1 | 154.194 | 39.621 | 1.4044 | 4 | 0 | 16 | 26.53 |
C=CCNS(=O)(=O)NN=C | C=CCNS(=O)(=O)NN=C | true | CCCCC(C)(C)CCC | 163.202 | 39.8042 | -0.788 | 3 | 2 | 19 | 70.56 | |
C=C1CS(=O)(=O)OC1C#C | C#CC1OS(=O)(=O)CC1=C | false | CCC1CC(C)(C)CC1C | C=C1COS(=O)(=O)C1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 43.37 |
OC1=C(Cl)C=CC2=C1OC2 | Oc1c(Cl)ccc2c1OC2 | false | CC1CCC2CCC2C1C | c1ccc2c(c1)CO2 | 156.568 | 37.4488 | 1.938 | 2 | 1 | 15 | 29.46 |
CC(C)(CO)C1=NSC=N1 | CC(C)(CO)c1ncsn1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 158.226 | 40.0208 | 0.808 | 4 | 1 | 20 | 46.01 |
COC(C)(CO)S(C)(=O)=O | COC(C)(CO)S(C)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 168.214 | 37.3436 | -0.6141 | 4 | 1 | 22 | 63.6 | |
CCCCC1=NNSC1=O | CCCCc1n[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cn[nH]s1 | 158.226 | 41.3467 | 1.174 | 3 | 1 | 20 | 45.75 |
CON(C)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)N(C)OC | false | CCC(C)C(C)(C)C(C)C | 165.214 | 38.5058 | 0.343 | 3 | 0 | 21 | 46.61 | |
NS(=O)(=O)C12CC1C=CC2 | NS(=O)(=O)C12CC=CC1C2 | false | CC(C)(C)C12CCCC1C2 | C1=CC2CC2C1 | 159.21 | 37.7022 | -0.0065 | 2 | 1 | 19 | 60.16 |
O=S1(=O)NN=CCC1C#C | C#CC1CC=NNS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CCC=NN1 | 158.182 | 37.7855 | -0.7029 | 3 | 1 | 16 | 58.53 |
COC(=C)C1=CC(=O)NS1 | C=C(OC)c1cc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 157.194 | 40.9827 | 1.0535 | 3 | 1 | 17 | 42.09 |
NC1=C2C(=O)NNC2=CS1 | Nc1scc2[nH][nH]c(=O)c12 | false | CC1CCC2CCC(C)C12 | O=c1[nH][nH]c2cscc12 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
CC1(NCC=C1)S(N)(=O)=O | CC1(S(N)(=O)=O)C=CCN1 | false | CC(C)(C)C1(C)CCCC1 | C1=CCNC1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CC1C2CC=CC1S2(=O)=O | CC1C2C=CCC1S2(=O)=O | false | CC1C2CCCC1C2(C)C | O=S1(=O)C2C=CCC1C2 | 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
CC1=C(N)SC=C1[N+]([O-])=O | Cc1c([N+](=O)[O-])csc1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 158.182 | 40.1228 | 1.54692 | 4 | 1 | 16 | 69.16 |
NC1=CN2OC=C(Cl)C2=C1 | Nc1cc2c(Cl)con2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccon2c1 | 156.572 | 39.0854 | 1.7679 | 3 | 1 | 15 | 43.57 |
NCC1=NC(=N)OC=C1Cl | N=c1nc(CN)c(Cl)co1 | false | CCC1CC(C)CCC1C | N=c1nccco1 | 159.576 | 35.2591 | 0.26617 | 4 | 2 | 16 | 75.9 |
OCC1=NN(C=C1Cl)N=C | C=Nn1cc(Cl)c(CO)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 159.576 | 38.1068 | 0.4925 | 4 | 1 | 16 | 50.41 |
NC(=S)N1C2CC(C2)C1=O | NC(=S)N1C(=O)C2CC1C2 | false | CC(C)C1C2CC(C2)C1C | O=C1NC2CC1C2 | 156.21 | 40.1434 | -0.1492 | 2 | 1 | 18 | 46.33 |
NCCCC#CS(N)(=O)=O | NCCCC#CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 162.214 | 39.1716 | -1.0253 | 3 | 2 | 20 | 86.18 | |
O=S1(=O)C=CN=CNN=C1 | O=S1(=O)C=CN=CNN=C1 | true | CC1(C)CCCCCCC1 | O=S1(=O)C=CN=CNN=C1 | 159.17 | 38.1795 | -0.5528 | 5 | 1 | 15 | 70.89 |
NC(=CO)C1=C(Cl)C=CO1 | NC(=CO)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 159.572 | 38.5112 | 1.7481 | 3 | 2 | 16 | 59.39 |
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