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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=CSC(NC)=C1O | CCc1csc(NC)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.238 | 44.9085 | 2.0578 | 3 | 2 | 21 | 32.26 |
NC1COCC2=CSN=C12 | NC1COCc2csnc21 | false | CC1CCCC2CCCC12 | c1snc2c1COCC2 | 156.21 | 38.6984 | 0.6731 | 4 | 1 | 18 | 48.14 |
CCC1=CN(C)C(S1)=NC | CCc1cn(C)c(=NC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 156.254 | 44.155 | 1.1795 | 3 | 0 | 22 | 17.29 |
CNS(=O)(=O)C(C=O)=CC | CC=C(C=O)S(=O)(=O)NC | false | CCC(CC)C(C)(C)CC | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
O=CNNCS(=O)(=O)C#C | C#CS(=O)(=O)CNNC=O | false | CCCCCC(C)(C)CC | 162.17 | 34.9552 | -1.8 | 4 | 2 | 16 | 75.27 | |
NC1CNC1C1=CN=CS1 | NC1CNC1c1cncs1 | false | CC1CCC1C1CCCC1 | c1ncc(C2CCN2)s1 | 155.226 | 40.8331 | 0.1147 | 4 | 2 | 19 | 50.94 |
O=CC1CC2=C(O1)C=NS2 | O=CC1Cc2sncc2O1 | false | CCC1CC2CCCC2C1 | c1nsc2c1OCC2 | 155.178 | 36.298 | 0.6455 | 4 | 0 | 15 | 39.19 |
N=CNC1=CSC(=N1)C#N | N#Cc1nc(NC=N)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.182 | 39.2354 | 1.03375 | 4 | 2 | 14 | 72.56 |
CC=C1CCNC(=S)N1O | CC=C1CCNC(=S)N1O | true | CCC1CCCC(C)C1C | C=C1CCNC(=S)N1 | 158.226 | 42.6002 | 0.8596 | 2 | 2 | 20 | 35.5 |
CC(C(C)=C)C1=NN=NS1 | C=C(C)C(C)c1nnns1 | false | CC(C)C(C)C1CCCC1 | c1nnns1 | 155.226 | 40.933 | 1.6127 | 4 | 0 | 19 | 38.67 |
C1CC(CN1)C1=CC=CS1 | c1csc(C2CCNC2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(C2CCNC2)c1 | 153.25 | 44.5467 | 1.825 | 2 | 1 | 21 | 12.03 |
CNC(=S)NC1CCNC1 | CNC(=S)NC1CCNC1 | true | CCC(C)CC1CCCC1 | C1CCNC1 | 159.258 | 46.0681 | -0.5578 | 2 | 3 | 23 | 36.09 |
CC1=NC2=C(O1)N=C(C)S2 | Cc1nc2sc(C)nc2o1 | false | CC1CC2CC(C)CC2C1 | c1nc2scnc2o1 | 154.194 | 39.155 | 1.90114 | 4 | 0 | 16 | 38.92 |
CCC1=CN2SC=CC2=N1 | CCc1cn2sccc2n1 | false | CCC1CC2CCCC2C1 | c1cn2sccc2n1 | 152.222 | 42.447 | 1.9582 | 3 | 0 | 18 | 17.3 |
CCC1=C(C=O)C(=N)SN1 | CCc1[nH]sc(=N)c1C=O | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 156.21 | 39.2899 | 0.93057 | 3 | 2 | 18 | 56.71 |
NC(CC1=CSC=N1)C=C | C=CC(N)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 154.238 | 43.9904 | 1.1989 | 3 | 1 | 20 | 38.91 |
CC(C(C)=C)C1=CN=NS1 | C=C(C)C(C)c1cnns1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
O=CC1C(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)C1C=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 158.178 | 35.9618 | -0.7683 | 3 | 0 | 16 | 51.21 |
CCN(N)S(=O)(=O)C1CC1 | CCN(N)S(=O)(=O)C1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CC1 | 164.23 | 38.5092 | -0.3258 | 3 | 1 | 22 | 63.4 |
CC1CC(=O)C1NC(N)=S | CC1CC(=O)C1NC(N)=S | true | CC(C)CC1C(C)CC1C | O=C1CCC1 | 158.226 | 42.4971 | -0.2029 | 2 | 2 | 20 | 55.12 |
NN1C=NCCCS1(=O)=O | NN1C=NCCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCN=CN1 | 163.202 | 37.7892 | -1.0761 | 4 | 1 | 19 | 75.76 |
N=C1OCC2CS(=O)(=O)N12 | N=C1OCC2CS(=O)(=O)N12 | true | CC1CCC2CC(C)(C)C12 | N=C1OCC2CS(=O)(=O)N12 | 162.17 | 33.0925 | -1.03463 | 4 | 1 | 16 | 70.46 |
CC1COC2=NSC(N)=C12 | CC1COc2nsc(N)c21 | false | CC1CCC2CCC(C)C12 | c1snc2c1CCO2 | 156.21 | 40.4364 | 1.2212 | 4 | 1 | 18 | 48.14 |
C=CC(=C)OS(=O)(=O)C=C | C=CC(=C)OS(=O)(=O)C=C | true | CCC(C)CC(C)(C)CC | 160.194 | 39.5388 | 1.176 | 3 | 0 | 18 | 43.37 | |
CC(COS(C)(=O)=O)=NN | CC(COS(C)(=O)=O)=NN | true | CCC(C)CCC(C)(C)C | 166.202 | 38.0922 | -0.7028 | 5 | 1 | 20 | 81.75 | |
CC1=CSN=C1C1COC1 | Cc1csnc1C1COC1 | false | CC1CCCC1C1CCC1 | c1cc(C2COC2)ns1 | 155.222 | 40.411 | 1.56532 | 3 | 0 | 19 | 22.12 |
OC1=CSN(CC=C)C1=N | C=CCn1scc(O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 156.21 | 40.0255 | 0.92067 | 4 | 2 | 18 | 49.01 |
CC1(CO)CS(=O)(=O)CN1 | CC1(CO)CS(=O)(=O)CN1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCNC1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 66.4 |
OCC=CC=CS(O)(=O)=O | O=S(=O)(O)C=CC=CCO | false | CCCCCCC(C)(C)C | 164.182 | 36.9144 | -0.0636 | 3 | 2 | 18 | 74.6 | |
CC(OC=O)C1=NC=CS1 | CC(OC=O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.194 | 37.678 | 1.3771 | 4 | 0 | 17 | 39.19 |
ON=C(C#C)C1=CC=NS1 | C#CC(=NO)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 152.178 | 39.2705 | 0.9546 | 4 | 1 | 14 | 45.48 |
CN(C)N1NC(=O)C(Cl)=C1 | CN(C)n1cc(Cl)c(=O)[nH]1 | false | CC(C)C1CC(C)C(C)C1 | O=c1cc[nH][nH]1 | 161.592 | 40.1277 | 0.0274 | 3 | 1 | 18 | 41.03 |
OC1=CC2=C(NCCN2)S1 | Oc1cc2c(s1)NCCN2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)NCCN2 | 156.21 | 42.9632 | 1.2911 | 4 | 3 | 18 | 44.29 |
CC(NC=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)NC=O | false | CCCC(C)C(C)(C)CC | 163.198 | 37.7785 | -0.3633 | 3 | 1 | 19 | 63.24 | |
CC1=CNOC2=C1C=NS2 | CC1=CNOc2sncc21 | false | CC1CCCC2CCCC12 | C1=Cc2cnsc2ON1 | 154.194 | 39.5287 | 1.4009 | 4 | 1 | 16 | 34.15 |
CONC(=S)NCCC#C | C#CCCNC(=S)NOC | false | CCCCCC(C)CCC | 158.226 | 44.1954 | 0.0352 | 2 | 2 | 20 | 33.29 | |
CC1=CC(O)S(=O)(=O)OC1 | CC1=CC(O)S(=O)(=O)OC1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CC=CCO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
C1NC2C1OC1=C2C=NS1 | c1nsc2c1C1NCC1O2 | false | C1CC2CC3CCC3C2C1 | c1nsc2c1C1NCC1O2 | 154.194 | 37.2737 | 0.5484 | 4 | 1 | 16 | 34.15 |
CC(N)C=CC1=NSN=C1 | CC(N)C=Cc1cnsn1 | false | CC(C)CCC1CCCC1 | c1cnsn1 | 155.226 | 42.5924 | 0.8985 | 4 | 1 | 19 | 51.8 |
CC1=CN2C(CNC2=S)C1 | CC1=CN2C(=S)NCC2C1 | false | CC1CC2CCC(C)C2C1 | S=C1NCC2CC=CN12 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.27 |
CN1CCCN(C=N)C1=S | CN1CCCN(C=N)C1=S | true | CCC1CCCC(C)C1C | S=C1NCCCN1 | 157.242 | 45.3347 | 0.51587 | 2 | 1 | 21 | 30.33 |
CN1CCC2=C1C(=O)SN2 | CN1CCc2[nH]sc(=O)c21 | false | CC1CCC2CCC(C)C12 | O=c1s[nH]c2c1NCC2 | 156.21 | 41.9137 | 0.4287 | 3 | 1 | 18 | 36.1 |
CC(C)NC1=CSC(N)=N1 | CC(C)Nc1csc(N)n1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.242 | 45.2851 | 1.5456 | 4 | 2 | 21 | 50.94 |
CC12CC(C3NC13)S2(=O)=O | CC12CC(C3NC31)S2(=O)=O | false | CC1(C)C2CC1(C)C1CC21 | O=S1(=O)C2CC1C1NC12 | 159.21 | 36.4415 | -0.7138 | 3 | 1 | 19 | 56.08 |
CC(C=O)N=C1NC=NS1 | CC(C=O)N=c1[nH]cns1 | false | CCC(C)CC1CCCC1 | N=c1[nH]cns1 | 157.198 | 37.5537 | -0.0407 | 4 | 1 | 17 | 58.11 |
O=S1(=O)CCNC11CCC1 | O=S1(=O)CCNC12CCC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)CCNC12CCC2 | 161.226 | 38.3715 | -0.1154 | 3 | 1 | 21 | 46.17 |
C=CC1C2CS(=O)(=O)CN12 | C=CC1C2CS(=O)(=O)CN12 | true | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CN2C1 | 159.21 | 38.2658 | -0.3889 | 3 | 0 | 19 | 37.15 |
COC1=C(C=C)C(=O)NS1 | C=Cc1c(OC)s[nH]c1=O | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 157.194 | 41.5827 | 1.088 | 3 | 1 | 17 | 42.09 |
ClC1=CNC(C#N)=C1C#C | C#Cc1c(Cl)c[nH]c1C#N | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 150.568 | 38.4527 | 1.52108 | 1 | 1 | 13 | 39.58 |
CN(CS(=O)(=O)C=O)C=N | CN(C=N)CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 164.186 | 37.084 | -0.91223 | 4 | 1 | 18 | 78.3 | |
CCS(=O)(=O)OC=CCN | CCS(=O)(=O)OC=CCN | true | CCCCCC(C)(C)CC | 165.214 | 38.7402 | -0.1749 | 4 | 1 | 21 | 69.39 | |
CNCC1=C(C=O)C=CS1 | CNCc1sccc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 155.222 | 42.4702 | 1.28 | 3 | 1 | 19 | 29.1 |
CS(=O)(=O)CC(CO)CO | CS(=O)(=O)CC(CO)CO | true | CCC(CC)CC(C)(C)C | 168.214 | 37.3724 | -1.3682 | 4 | 2 | 22 | 74.6 | |
ON=CCC1CNC(=S)N1 | ON=CCC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 159.214 | 42.4199 | -0.3172 | 3 | 3 | 19 | 56.65 |
CNN(C=C)C(=S)NOC | C=CN(NC)C(=S)NOC | false | CCCC(C)C(CC)CC | 161.23 | 43.8384 | 0.0022 | 3 | 2 | 21 | 36.53 | |
CC1CCCNS(=O)(=O)N1 | CC1CCCNS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)NCCCCN1 | 164.23 | 38.7542 | -0.4073 | 2 | 2 | 22 | 58.2 |
CCC1OC(C#C)S1(=O)=O | C#CC1OC(CC)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)COC1 | 160.194 | 36.7048 | 0.1268 | 3 | 0 | 18 | 43.37 |
CC1=CC(OC=NN)=NS1 | Cc1cc(OC=NN)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.198 | 40.1584 | 0.73232 | 5 | 1 | 17 | 60.5 |
CN1C=C(N)C2=CSC=C12 | Cn1cc(N)c2cscc21 | false | CC1CC(C)C2CCCC12 | c1cc2cscc2[nH]1 | 152.222 | 45.2084 | 1.822 | 3 | 1 | 18 | 30.95 |
ClC1=CSC2=C1CC(=O)N2 | O=C1Cc2c(Cl)csc2N1 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2ccsc2N1 | 173.624 | 41.6627 | 1.8961 | 2 | 1 | 14 | 29.1 |
CC#CCCCS(O)(=O)=O | CC#CCCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 162.21 | 39.0996 | 0.6777 | 2 | 1 | 20 | 54.37 | |
CC(C#C)N1SC=CC1=N | C#CC(C)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 152.222 | 41.7077 | 1.22327 | 3 | 1 | 18 | 28.78 |
CC(C)ONS(=O)(=O)CN | CC(C)ONS(=O)(=O)CN | true | CCC(C)(C)CCC(C)C | 168.218 | 37.3309 | -0.838 | 4 | 2 | 22 | 81.42 | |
CC=C(C(C)C)S(C)(=O)=O | CC=C(C(C)C)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 162.254 | 43.4388 | 1.5908 | 2 | 0 | 24 | 34.14 | |
O=CS(=O)(=O)C1=CNC=C1 | O=CS(=O)(=O)c1cc[nH]c1 | false | CCC(C)(C)C1CCCC1 | c1cc[nH]c1 | 159.166 | 34.729 | -0.0214 | 3 | 1 | 15 | 67 |
CC=CN1C=C(O)SC1=O | CC=Cn1cc(O)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 41.2478 | 1.106 | 4 | 1 | 17 | 42.23 |
C=C1CN2C(=O)SC=C2C1 | C=C1Cc2csc(=O)n2C1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2csc(=O)n2C1 | 153.206 | 41.423 | 1.0221 | 3 | 0 | 17 | 22 |
CCCCC1=CC(C)=NS1 | CCCCc1cc(C)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.266 | 45.463 | 2.79412 | 2 | 0 | 23 | 12.89 |
C1C2CC3=C(SN=N3)C1O2 | C1c2nnsc2C2CC1O2 | false | C1CC2CC3CC(C3)C2C1 | C1c2nnsc2C2CC1O2 | 154.194 | 35.844 | 0.9242 | 4 | 0 | 16 | 35.01 |
NC1=CC(Cl)=CN=NC1=O | Nc1cc(Cl)cnnc1=O | false | CC1CCCC(C)C(C)C1 | O=c1ccccnn1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
C#CC1=CC2=C(S1)C=NO2 | C#Cc1cc2oncc2s1 | false | CCC1CC2CCCC2C1 | c1cc2oncc2s1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
NC(=S)NCC1CCCN1 | NC(=S)NCC1CCCN1 | true | CC(C)CCC1CCCC1 | C1CCNC1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 50.08 |
CC(C)C1=CNSC1=NN | CC(C)c1c[nH]sc1=NN | false | CCC1CCCC1C(C)C | N=c1cc[nH]s1 | 157.242 | 42.5091 | 0.974 | 3 | 2 | 21 | 54.17 |
O=C1C=CSN1N=CC#C | C#CC=Nn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 152.178 | 41.302 | 0.3769 | 4 | 0 | 14 | 34.36 |
CCC(=C)CS(=O)(=O)C=O | C=C(CC)CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 162.21 | 39.9683 | 0.5576 | 3 | 0 | 20 | 51.21 | |
NN=C1C(=C)C=NS1(=O)=O | C=C1C=NS(=O)(=O)C1=NN | false | CCC1C(C)CCC1(C)C | C=C1C=NS(=O)(=O)C1=N | 159.17 | 38.1742 | -0.771 | 4 | 1 | 15 | 84.88 |
COC=CC1NCS1(=O)=O | COC=CC1NCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 163.198 | 36.8595 | -0.5519 | 4 | 1 | 19 | 55.4 |
CCCN=C(N)S(N)(=O)=O | CCCN=C(N)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.218 | 39.8876 | -1.0004 | 3 | 2 | 21 | 98.54 | |
CCNC1=CN=C(CC)S1 | CCNc1cnc(CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
C=C(C=O)S(=O)(=O)CC#N | C=C(C=O)S(=O)(=O)CC#N | true | CCCC(C)(C)C(C)CC | 159.166 | 34.6038 | -0.36262 | 4 | 0 | 15 | 75 | |
CC(=O)N1CC1S(N)(=O)=O | CC(=O)N1CC1S(N)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 164.186 | 34.2822 | -1.5369 | 3 | 1 | 18 | 80.24 |
NC1=NC2=CSC=C2C=C1 | Nc1ccc2cscc2n1 | false | CC1CCC2CCCC2C1 | c1cnc2cscc2c1 | 150.206 | 44.0324 | 1.8785 | 3 | 1 | 16 | 38.91 |
CC1=NSC(=N1)C1CCC1 | Cc1nsc(C2CCC2)n1 | false | CC1CCC(C2CCC2)C1 | c1nsc(C2CCC2)n1 | 154.238 | 41.238 | 2.11402 | 3 | 0 | 20 | 25.78 |
O=CN=C1NS(=O)(=O)C=C1 | O=CN=C1C=CS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | N=C1C=CS(=O)(=O)N1 | 160.154 | 34.6945 | -1.012 | 3 | 1 | 14 | 75.6 |
NC1=C2SC(O)=CC2=CS1 | Nc1scc2cc(O)sc12 | false | CC1CC2CCC(C)C2C1 | c1cc2cscc2s1 | 171.246 | 45.7792 | 2.2506 | 4 | 2 | 15 | 46.25 |
CCN1SC(=N)N=C1C#N | CCn1sc(=N)nc1C#N | false | CCC1CC(C)CC1CC | N=c1nc[nH]s1 | 154.198 | 36.3477 | 0.31565 | 5 | 1 | 16 | 65.46 |
C#CC1=CSC=C1CC#N | C#Cc1cscc1CC#N | false | CCCC1CCCC1CC | c1ccsc1 | 147.202 | 41.571 | 1.79548 | 2 | 0 | 15 | 23.79 |
CC=CC1=C(C)NC(=O)S1 | CC=Cc1sc(=O)[nH]c1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 155.222 | 44.3847 | 1.77792 | 2 | 1 | 19 | 32.86 |
CC12NC(C3CC13)S2(=O)=O | CC12NC(C3CC31)S2(=O)=O | false | CC1(C)C2CC1(C)C1CC21 | O=S1(=O)C2NC1C1CC12 | 159.21 | 35.8455 | -0.3036 | 3 | 1 | 19 | 46.17 |
CS(=O)(=O)C1=CC2CN2C1 | CS(=O)(=O)C1=CC2CN2C1 | true | CC(C)(C)C1CC2CC2C1 | C1=CC2CN2C1 | 159.21 | 38.2878 | -0.3873 | 3 | 0 | 19 | 37.15 |
CC(=O)N1SC(C)=CC1=O | CC(=O)n1sc(C)cc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1ccs[nH]1 | 157.194 | 39.6165 | 0.87832 | 4 | 0 | 17 | 39.07 |
CC1CN1C1=NSC(=O)N1 | CC1CN1c1nsc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(N2CC2)ns1 | 157.198 | 39.5427 | 0.0399 | 4 | 1 | 17 | 48.76 |
CC1CC2=C(Cl)C=NN2O1 | CC1Cc2c(Cl)cnn2O1 | false | CC1CC2CCC(C)C2C1 | c1cc2n(n1)OCC2 | 158.588 | 36.983 | 0.9097 | 3 | 0 | 17 | 27.05 |
O=C1CCC=CNC(=S)N1 | O=C1CCC=CNC(=S)N1 | true | CC1CCCCCC(C)C1 | O=C1CCC=CNC(=S)N1 | 156.21 | 42.2504 | 0.2846 | 2 | 2 | 18 | 41.13 |
CC1C2NC1S(=O)(=O)C2C | CC1C2NC1S(=O)(=O)C2C | true | CC1C2CC1C(C)(C)C2C | O=S1(=O)CC2CC1N2 | 161.226 | 38.2575 | -0.2627 | 3 | 1 | 21 | 46.17 |
[O-][N+](=O)C1=CC=NC=C1Cl | O=[N+]([O-])c1ccncc1Cl | false | CC(C)C1CCCCC1C | c1ccncc1 | 158.544 | 35.9014 | 1.6432 | 3 | 0 | 13 | 56.03 |
CNC(=S)NCC(=O)C#C | C#CC(=O)CNC(=S)NC | false | CCC(C)CCC(C)CC | 156.21 | 43.5004 | -0.7174 | 2 | 2 | 18 | 41.13 | |
COC1(C)CC=CS1(=O)=O | COC1(C)CC=CS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
NC1=CSC(O1)=NN1CC1 | Nc1csc(=NN2CC2)o1 | false | CC1CCC(CC2CC2)C1 | c1csc(=NN2CC2)o1 | 157.198 | 38.1334 | 0.0546 | 5 | 1 | 17 | 54.53 |
OCS(=O)(=O)NC=CC#C | C#CC=CNS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 161.182 | 37.1143 | -0.9975 | 3 | 2 | 17 | 66.4 |
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