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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1C(C)(C)NC(=N)OS1(=O)=O | COC1C(C)(C)NC(=N)OS1(=O)=O | true | CCC1C(C)(C)CC(C)CC1(C)C | N=C1NCCS(=O)(=O)O1 | 208.239 | 45.7432 | -0.37813 | 5 | 2 | 25 | 88.48 |
CCC1=CC(Cl)=C(Cl)C(NN=C)=N1 | C=NNc1nc(CC)cc(Cl)c1Cl | false | CCCC1CC(CC)CC(C)C1C | c1ccncc1 | 218.087 | 56.8067 | 2.9783 | 3 | 1 | 22 | 37.28 |
CN1CCCN2CC1C2S(N)(=O)=O | CN1CCCN2CC1C2S(N)(=O)=O | true | CC1CCCC2CC1C2C(C)(C)C | C1CNC2CN(C1)C2 | 205.283 | 49.5032 | -1.3793 | 4 | 1 | 28 | 66.64 |
O=C1NN=C(S1)N=CNC1CCC1 | O=c1[nH]nc(N=CNC2CCC2)s1 | false | CC1CCC(CCCC2CCC2)C1 | O=c1[nH]nc(N=CNC2CCC2)s1 | 198.251 | 51.6614 | 0.6333 | 4 | 2 | 23 | 70.14 |
CNC(C=C)C(CN)S(=O)(=O)OC | C=CC(NC)C(CN)S(=O)(=O)OC | false | CCC(CC)C(CC)C(C)(C)CC | 208.283 | 51.8159 | -0.9361 | 5 | 2 | 29 | 81.42 | |
OCC12CCNC1C=CNC(=S)N2 | OCC12CCNC1C=CNC(=S)N2 | true | CCC12CCCC1CCCC(C)C2 | S=C1NC=CC2NCCC2N1 | 199.279 | 54.2339 | -0.9292 | 3 | 4 | 26 | 56.32 |
CC1(C)CC=C2C1N=C(N)S2(=O)=O | CC1(C)CC=C2C1N=C(N)S2(=O)=O | true | CC1CC2C(CCC2(C)C)C1(C)C | O=S1(=O)C=NC2CCC=C21 | 200.263 | 50.8112 | 0.4119 | 4 | 1 | 25 | 72.52 |
O=CCCC1COC2=C1C(=O)NS2 | O=CCCC1COc2s[nH]c(=O)c21 | false | CCCCC1CCC2CCC(C)C12 | O=c1[nH]sc2c1CCO2 | 199.231 | 48.4737 | 0.8915 | 4 | 1 | 22 | 59.16 |
OS(=O)(=O)CN(NC(=O)C=C)C=N | C=CC(=O)NN(C=N)CS(=O)(=O)O | false | CCC(C)CC(CC)CC(C)(C)C | 207.211 | 45.378 | -1.04203 | 4 | 3 | 22 | 110.56 | |
CCC1CON2C1C(C)NNC2=S | CCC1CON2C(=S)NNC(C)C12 | false | CCC1CCC2C(C)CCC(C)C12 | S=C1NNCC2CCON12 | 201.295 | 53.6914 | 0.4096 | 3 | 2 | 28 | 36.53 |
CC1NC(=S)N2C3CC3(C)CC=C12 | CC1NC(=S)N2C1=CCC1(C)CC21 | false | CC1CC(C)C2C1CCC1(C)CC21 | S=C1NCC2=CCC3CC3N12 | 194.303 | 56.2467 | 1.6312 | 1 | 1 | 27 | 15.27 |
C=C1OC2CC1C1CS(=O)(=O)N1C2 | C=C1OC2CC1C1CS(=O)(=O)N1C2 | true | CC1CC2CC1C1CC(C)(C)C1C2 | C=C1OC2CC1C1CS(=O)(=O)N1C2 | 201.247 | 46.4008 | -0.0672 | 3 | 0 | 24 | 46.61 |
CCC(=O)C(C(C)O)C1=CSC=N1 | CCC(=O)C(c1cscn1)C(C)O | false | CCC(C)C(C(C)C)C1CCCC1 | c1cscn1 | 199.275 | 51.8338 | 1.5866 | 4 | 1 | 26 | 50.19 |
ON1CCC(C1=N)C1=C(Cl)C=NS1 | N=C1C(c2sncc2Cl)CCN1O | false | CC1CCC(C2CCCC2C)C1C | N=C1NCCC1c1ccns1 | 217.681 | 50.7012 | 1.95227 | 4 | 2 | 21 | 60.21 |
CC=CC1(N)CC1OS(=O)(=O)C#C | C#CS(=O)(=O)OC1CC1(N)C=CC | false | CCCC1(C)CC1CC(C)(C)CC | C1CC1 | 201.247 | 48.9752 | -0.0306 | 4 | 1 | 24 | 69.39 |
CC(N)C(N)C(CCN)S(N)(=O)=O | CC(N)C(N)C(CCN)S(N)(=O)=O | true | CCCC(C(C)C(C)C)C(C)(C)C | 210.303 | 52.1914 | -2.3332 | 5 | 4 | 31 | 138.22 | |
CC1CC2OCC1C2(O)S(O)(=O)=O | CC1CC2OCC1C2(O)S(=O)(=O)O | false | CC1CC2CCC1C2(C)C(C)(C)C | C1CC2CC1CO2 | 208.235 | 43.5094 | -0.3824 | 4 | 2 | 25 | 83.83 |
CCCOS(=O)(=O)C(O)C(=C)C#C | C#CC(=C)C(O)S(=O)(=O)OCCC | false | CCCCC(C)(C)C(C)C(C)CC | 204.247 | 49.1426 | 0.2506 | 4 | 1 | 25 | 63.6 | |
OCC1(O)C(CC1=O)C1=CN=CS1 | O=C1CC(c2cncs2)C1(O)CO | false | CCC1(C)C(C)CC1C1CCCC1 | O=C1CC(c2cncs2)C1 | 199.231 | 46.5146 | -0.0771 | 5 | 2 | 22 | 70.42 |
CCCCCNC(=S)N(C)N=CC | CC=NN(C)C(=S)NCCCCC | false | CCCCCCC(C)C(C)CCC | 201.339 | 62.0547 | 1.9886 | 2 | 1 | 32 | 27.63 | |
CC#CC#CC(NS(C)(=O)=O)=NN | CC#CC#CC(=NN)NS(C)(=O)=O | false | CCCCCC(CC)CC(C)(C)C | 199.235 | 50.8279 | -1.1655 | 4 | 2 | 22 | 84.55 | |
C=CC1NC2C=CC3CC23S1(=O)=O | C=CC1NC2C=CC3CC32S1(=O)=O | false | CCC1CC2CCC3CC23C1(C)C | O=S1(=O)CNC2C=CC3CC321 | 197.259 | 49.8065 | 0.2136 | 3 | 1 | 24 | 46.17 |
NCS(=O)(=O)N(CCO)C(=O)C#C | C#CC(=O)N(CCO)S(=O)(=O)CN | false | CCCC(C(C)CC)C(C)(C)CC | 206.223 | 45.606 | -2.3135 | 5 | 2 | 23 | 100.7 | |
CN=NC1=C(NO)C(=NS1)C#CC | CC#Cc1nsc(N=NC)c1NO | false | CCCC1CCC(CCC)C1CC | c1cnsc1 | 196.235 | 50.5152 | 2.0291 | 6 | 2 | 21 | 69.87 |
CC1CC(=O)C(CNC(=S)NO)O1 | CC1CC(=O)C(CNC(=S)NO)O1 | true | CCC(C)CCC1CC(C)CC1C | O=C1CCOC1 | 204.251 | 49.4819 | -0.4138 | 4 | 3 | 25 | 70.59 |
CC1NC11C(C)(N)CN(C)S1(=O)=O | CC1NC12C(C)(N)CN(C)S2(=O)=O | false | CC1CC(C)(C)C2(CC2C)C1(C)C | O=S1(=O)NCCC12CN2 | 205.283 | 49.4709 | -1.333 | 4 | 2 | 28 | 85.34 |
CN(O)C=NCC1=CSC(O)=C1N | CN(O)C=NCc1csc(O)c1N | false | CC(C)CCCC1CCC(C)C1C | c1ccsc1 | 201.251 | 52.1417 | 0.8852 | 5 | 3 | 24 | 82.08 |
NCC1CC(NC(=S)NO1)C1CO1 | NCC1CC(C2CO2)NC(=S)NO1 | false | CCC1CCC(C)CC(C2CC2)C1 | S=C1NOCCC(C2CO2)N1 | 203.267 | 50.9418 | -1.1195 | 4 | 3 | 26 | 71.84 |
CN=CN1OS(=O)(=O)C2C(O)C12C | CN=CN1OS(=O)(=O)C2C(O)C21C | false | CCCC1CC(C)(C)C2C(C)C12C | O=S1(=O)ONC2CC21 | 206.223 | 44.4596 | -1.2767 | 5 | 1 | 23 | 79.2 |
OC1C2CC2CCC2=C(O)SN=C12 | Oc1snc2c1CCC1CC1C2O | false | CC1CCC2C(C)C3CC3CCC12 | c1snc2c1CCC1CC1C2 | 197.259 | 48.6566 | 1.4644 | 4 | 2 | 24 | 53.35 |
COCC1=CC2=C(CC3OC3C2)S1 | COCc1cc2c(s1)CC1OC1C2 | false | CCCC1CC2CC3CC3CC2C1 | c1cc2c(s1)CC1OC1C2 | 196.271 | 51.101 | 1.7605 | 3 | 0 | 25 | 21.76 |
O=CC12CNC3(CNC1S3(=O)=O)C2 | O=CC12CNC3(CNC1S3(=O)=O)C2 | true | CCC12CCC3(CCC1C3(C)C)C2 | O=S1(=O)C2NCC13CC2CN3 | 202.235 | 44.5582 | -1.781 | 5 | 2 | 23 | 75.27 |
CNC1C=CC2=C1SC(=N2)C1CC1 | CNC1C=Cc2nc(C3CC3)sc21 | false | CCC1CCC2CC(C3CC3)CC12 | C1=Cc2nc(C3CC3)sc2C1 | 192.287 | 54.9237 | 2.3078 | 3 | 1 | 25 | 24.92 |
N=C1NOC2C1(CC#C)OS2(=O)=O | C#CCC12OS(=O)(=O)C1ONC2=N | false | CCCC12CC(C)(C)C1CCC2C | N=C1NOC2C1OS2(=O)=O | 202.191 | 41.9212 | -1.05333 | 5 | 2 | 19 | 88.48 |
CC1NC(=S)NC2C(O)CC(N)C12 | CC1NC(=S)NC2C(O)CC(N)C12 | true | CC1CC(C)C2C(C)CC(C)C2C1 | S=C1NCC2CCCC2N1 | 201.295 | 54.2086 | -1.0707 | 3 | 4 | 28 | 70.31 |
CC1=C(CN2CS(=O)(=O)C2)N=CO1 | Cc1ocnc1CN1CS(=O)(=O)C1 | false | CC1CCCC1CC1CC(C)(C)C1 | O=S1(=O)CN(Cc2cocn2)C1 | 202.235 | 45.4368 | 0.12842 | 5 | 0 | 23 | 63.41 |
CC1=C2CS(=O)(=O)CC=C2CCO1 | CC1=C2CS(=O)(=O)CC=C2CCO1 | true | CC1CCCC2CCC(C)(C)CC12 | O=S1(=O)CC=C2CCOC=C2C1 | 200.259 | 50.0058 | 1.0355 | 3 | 0 | 25 | 43.37 |
O=C1CCC2CC22CNS(=O)(=O)N12 | O=C1CCC2CC23CNS(=O)(=O)N13 | false | CC1CCC2CC23CCC(C)(C)C13 | O=C1CCC2CC23CNS(=O)(=O)N13 | 202.235 | 43.8405 | -0.7845 | 3 | 1 | 23 | 66.48 |
CC1CC2=C(OC1CC#C)N=CS2 | C#CCC1Oc2ncsc2CC1C | false | CCCC1CC2CCCC2CC1C | c1nc2c(s1)CCCO2 | 193.271 | 52.848 | 2.106 | 3 | 0 | 24 | 22.12 |
NCCN(NC=O)C1=C(O)C=CS1 | NCCN(NC=O)c1sccc1O | false | CCCC(CCC)C1CCCC1C | c1ccsc1 | 201.251 | 51.5839 | -0.1202 | 5 | 3 | 24 | 78.59 |
CNC1=C(N=CS1)C1=NC2CC2N1 | CNc1scnc1C1=NC2CC2N1 | false | CCC1CCCC1C1CC2CC2C1 | c1nc(C2=NC3CC3N2)cs1 | 194.263 | 53.5264 | 0.6755 | 5 | 2 | 23 | 49.31 |
OC1CCS(=O)(=O)C11CCCNC1 | O=S1(=O)CCC(O)C12CCCNC2 | false | CC1CCC(C)(C)C12CCCCC2 | O=S1(=O)CCCC12CCCNC2 | 205.279 | 49.2453 | -0.712 | 4 | 2 | 28 | 66.4 |
CCN1C=CC(CC2=NSC=C2)=C1 | CCn1ccc(Cc2ccsn2)c1 | false | CCC1CCC(CC2CCCC2)C1 | c1cc(Cc2ccsn2)c[nH]1 | 192.287 | 55.026 | 2.5553 | 3 | 0 | 25 | 17.82 |
C=CC1CC2ONC(=S)NOC2O1 | C=CC1CC2ONC(=S)NOC2O1 | true | CCC1CC2CCC(C)CCC2C1 | S=C1NOC2CCOC2ON1 | 202.235 | 48.3024 | -0.0031 | 4 | 2 | 23 | 51.75 |
CCNC(=S)N(OC1CC1C)C=N | CCNC(=S)N(C=N)OC1CC1C | false | CCCC(C)C(CC)CC1CC1C | C1CC1 | 201.295 | 55.5514 | 1.12987 | 3 | 2 | 28 | 48.35 |
C=NN1C(CCC#C)CCS1(=O)=O | C#CCCC1CCS(=O)(=O)N1N=C | false | CCCCC1CCC(C)(C)C1CC | O=S1(=O)CCCN1 | 200.263 | 51.6468 | 0.4195 | 3 | 0 | 25 | 49.74 |
CCOC1CC2=CSC=C2N2CC12 | CCOC1Cc2cscc2N2CC12 | false | CCCC1CC2CCCC2C2CC12 | c1scc2c1CCC1CN21 | 195.287 | 54.571 | 1.8979 | 3 | 0 | 26 | 12.24 |
NC(=S)NC1=C2OCC2=CN1N=C | C=Nn1cc2c(c1NC(N)=S)OC2 | false | CCC1CC2CCC2C1CC(C)C | c1[nH]cc2c1CO2 | 196.235 | 54.1191 | 0.4997 | 4 | 2 | 21 | 64.57 |
CC1OC2C3=CSC=C3C2(O1)C#C | C#CC12OC(C)OC1c1cscc12 | false | CCC12CC(C)CC1C1CCCC12 | c1scc2c1C1OCOC21 | 192.239 | 49.203 | 2.0241 | 3 | 0 | 21 | 18.46 |
CC1C(COC1=NO)C1=NSC=C1 | CC1C(=NO)OCC1c1ccsn1 | false | CCC1CCC(C2CCCC2)C1C | N=C1CC(c2ccsn2)CO1 | 198.247 | 49.1925 | 1.6807 | 5 | 1 | 23 | 54.71 |
OC1(CCCOC=C1)C1=NC=NS1 | OC1(c2ncns2)C=COCCC1 | false | CC1(C2CCCC2)CCCCCC1 | C1=CC(c2ncns2)CCCO1 | 198.247 | 48.1318 | 1.0498 | 5 | 1 | 23 | 55.24 |
CCCN(O)C(=S)NN(CC)C=O | CCCN(O)C(=S)NN(C=O)CC | false | CCCC(C)C(C)CC(CC)CC | 205.283 | 52.9612 | 0.3554 | 3 | 2 | 28 | 55.81 | |
CNC(CN1C=C(N)SC1=N)C#N | CNC(C#N)Cn1cc(N)sc1=N | false | CCC(CC)CC1CC(C)CC1C | N=c1[nH]ccs1 | 197.267 | 51.0368 | -0.27715 | 6 | 3 | 24 | 90.62 |
CCNN=C1N(N)OC(C=C)=C1Cl | C=Cc1on(N)c(=NNCC)c1Cl | false | CCCCC1C(C)CC(CC)C1C | N=c1cco[nH]1 | 202.645 | 51.1891 | 0.5165 | 5 | 2 | 24 | 68.48 |
CC1ONC(=S)NC1=C(C)C=NN | CC(C=NN)=C1NC(=S)NOC1C | false | CCCC(C)C1CC(C)CCC1C | C=C1CONC(=S)N1 | 200.267 | 54.7958 | 0.0027 | 4 | 3 | 25 | 71.67 |
CC1=NC(=CS1)N1N=C(N)C=C1O | Cc1nc(-n2nc(N)cc2O)cs1 | false | CC1CCC(C2CC(C)CC2C)C1 | c1cnn(-c2cscn2)c1 | 196.235 | 50.0502 | 0.92502 | 6 | 2 | 21 | 76.96 |
C1CN1N=CC1=CSC2=C1N=NO2 | C(=NN1CC1)c1csc2onnc12 | false | C1CC2CCC(CCC3CC3)C2C1 | C(=NN1CC1)c1csc2onnc12 | 194.219 | 48.848 | 0.9338 | 6 | 0 | 19 | 54.29 |
CCC1(CNC(=S)N1)C1C=NN=C1 | CCC1(C2C=NN=C2)CNC(=S)N1 | false | CCC1(C2CCCC2)CCC(C)C1 | S=C1NCC(C2C=NN=C2)N1 | 196.279 | 57.2324 | 0.2993 | 3 | 2 | 25 | 48.78 |
NC(=S)NN=C1C=CC2NC2C1=O | NC(=S)NN=C1C=CC2NC2C1=O | true | CC(C)CCC1CCC2CC2C1C | N=C1C=CC2NC2C1=O | 196.235 | 52.2148 | -1.3451 | 4 | 3 | 21 | 89.42 |
CC(C=O)C(CS(=O)(=O)C=O)C#C | C#CC(CS(=O)(=O)C=O)C(C)C=O | false | CCC(C)C(CC)CC(C)(C)CC | 202.231 | 48.0883 | -0.3242 | 4 | 0 | 23 | 68.28 | |
CC1OC1C1C2C(O)CNC(=S)N12 | CC1OC1C1C2C(O)CNC(=S)N21 | false | CC1CC1C1C2C(C)CCC(C)C21 | S=C1NCCC2C(C3CO3)N12 | 200.263 | 50.3575 | -0.9245 | 3 | 2 | 25 | 47.8 |
O=CC(=O)C=C1COC2=NSN=C12 | O=CC(=O)C=C1COc2nsnc21 | false | CCC(C)CC1CCC2CCCC21 | C=C1COc2nsnc21 | 196.187 | 44.452 | 0.0819 | 6 | 0 | 17 | 69.15 |
CC(C)C1C2(C)CS(=O)(=O)CC12O | CC(C)C1C2(C)CS(=O)(=O)CC12O | true | CC(C)C1C2(C)CC(C)(C)CC12C | O=S1(=O)CC2CC2C1 | 204.291 | 50.0386 | 0.438 | 3 | 1 | 29 | 54.37 |
O=C1SNC2=C1CCC1CNCC21 | O=c1s[nH]c2c1CCC1CNCC21 | false | CC1CCC2C1CCC1CCCC12 | O=c1s[nH]c2c1CCC1CNCC21 | 196.275 | 52.3614 | 0.6856 | 3 | 2 | 25 | 44.89 |
NC1=NNS(=O)(=O)CC=CC(O)C1 | NC1=NNS(=O)(=O)CC=CC(O)C1 | true | CC1CCCC(C)(C)CCC(C)C1 | O=S1(=O)CC=CCCC=NN1 | 205.239 | 48.3087 | -1.5012 | 5 | 3 | 24 | 104.78 |
CN1CC2(C)CC2(O)COS1(=O)=O | CN1CC2(C)CC2(O)COS1(=O)=O | true | CC1CC2(C)CC2(C)CCC1(C)C | O=S1(=O)NCC2CC2CO1 | 207.251 | 45.1756 | -0.6657 | 4 | 1 | 26 | 66.84 |
C1OCC1C1CC2=C(CN1)C=CS2 | c1cc2c(s1)CC(C1COC1)NC2 | false | C1CC(C2CCC3CCCC3C2)C1 | c1cc2c(s1)CC(C1COC1)NC2 | 195.287 | 52.9597 | 1.4088 | 3 | 1 | 26 | 21.26 |
CN1C2=C(OC3CCC13C)SN=N2 | CN1c2nnsc2OC2CCC21C | false | CC1C2CCCC2CC2CCC21C | C1CC2Oc3snnc3NC12 | 197.263 | 50.367 | 1.2878 | 5 | 0 | 24 | 38.25 |
CN(C(N)=S)C(=C)C1CCC2CC12 | C=C(C1CCC2CC21)N(C)C(N)=S | false | CC(C)C(C)C(C)C1CCC2CC21 | C1CC2CC2C1 | 196.319 | 58.0094 | 1.7216 | 1 | 1 | 29 | 29.26 |
CCC1=C(Cl)C(=CN1)C(C)=CC#C | C#CC=C(C)c1c[nH]c(CC)c1Cl | false | CCCC(C)C1CCC(CC)C1C | c1cc[nH]c1 | 193.677 | 57.6647 | 3.267 | 0 | 1 | 25 | 15.79 |
NC1CC2C=C(C3C1N23)S(N)(=O)=O | NC1CC2C=C(S(N)(=O)=O)C3C1N23 | false | CC1CC2CC(C(C)(C)C)C3C1C23 | C1=CC2C3CCC1N23 | 201.251 | 46.9856 | -1.6752 | 4 | 2 | 24 | 89.19 |
NN=C1C(NCC2=CSC=C12)C=C | C=CC1NCc2cscc2C1=NN | false | CCC1CCC2CCCC2C1CC | N=C1CNCc2cscc21 | 193.275 | 55.8681 | 1.0687 | 4 | 2 | 24 | 50.41 |
ONS(=O)(=O)C1C=CCC=C1C=O | O=CC1=CCC=CC1S(=O)(=O)NO | false | CCC1CCCCC1C(C)(C)CC | C1=CCC=CC1 | 203.219 | 45.534 | -0.2512 | 4 | 2 | 22 | 83.47 |
NC1CNC1C1=C2CCN2SC1=O | NC1CNC1c1c2n(sc1=O)CC2 | false | CC1CCC1C1C(C)CC2CCC21 | O=c1sn2c(c1C1CCN1)CC2 | 197.263 | 51.0021 | -0.5625 | 5 | 2 | 24 | 60.05 |
CONC(=N)C1=CSC(C=O)=C1N | CONC(=N)c1csc(C=O)c1N | false | CCCC(C)C1CCC(CC)C1C | c1ccsc1 | 199.235 | 51.0923 | 0.61917 | 5 | 3 | 22 | 88.2 |
CC(=CC=C)C1=C(C=CS1)N1CC1 | C=CC=C(C)c1sccc1N1CC1 | false | CCCC(C)C1CCCC1C1CC1 | c1cc(N2CC2)cs1 | 191.299 | 60.38 | 3.1574 | 2 | 0 | 26 | 3.01 |
C1C2C=C3OC1(C=C3)C1=CSN=C21 | C1=CC23CC(C=C1O2)c1nscc13 | false | C1CC2C3CC4CCC(C4)(C3)C2C1 | C1=CC23CC(C=C1O2)c1nscc13 | 189.239 | 49.458 | 2.3096 | 3 | 0 | 20 | 22.12 |
CC1OC2C3CC(O)C1C2S3(=O)=O | CC1OC2C3CC(O)C1C2S3(=O)=O | true | CC1CC2C3CC(C)C1C2C3(C)C | O=S1(=O)C2CCC3COC2C31 | 204.247 | 44.9446 | -0.6799 | 4 | 1 | 25 | 63.6 |
COC=CC1=C(C)NC2=C1C=NS2 | COC=Cc1c(C)[nH]c2sncc12 | false | CCCCC1C(C)CC2CCCC21 | c1cc2cnsc2[nH]1 | 194.259 | 54.7507 | 2.54992 | 3 | 1 | 23 | 37.91 |
OC1=C(SC2=C1N=C(N2)C=C)C=C | C=Cc1nc2c(O)c(C=C)sc2[nH]1 | false | CCC1CC2CC(CC)C(C)C2C1 | c1nc2ccsc2[nH]1 | 192.243 | 55.8175 | 2.616 | 3 | 2 | 21 | 48.91 |
O=CCN1CC1S(=O)(=O)NNC=O | O=CCN1CC1S(=O)(=O)NNC=O | true | CCCCC(C)(C)C1CC1CCC | C1CN1 | 207.211 | 42.6802 | -2.5926 | 5 | 2 | 22 | 95.35 |
OC1=CNN=CNN2C=CC(Cl)=C12 | Oc1c[nH]nc[nH]n2ccc(Cl)c12 | false | CC1CCCCCC2CCC(C)C12 | c1cc2cc[nH]nc[nH]n2c1 | 198.613 | 48.1962 | 1.4739 | 3 | 3 | 20 | 69.11 |
NCC1=C(SN=N1)C1CC1CC=C | C=CCC1CC1c1snnc1CN | false | CCCC1CC1C1CCCC1CC | c1nnsc1C1CC1 | 195.291 | 53.4624 | 1.6764 | 4 | 1 | 26 | 51.8 |
C1CC2ON=C3SN(CCC12)N=C3 | C1=NN2CCC3CCC3ON=C1S2 | false | C1CC2CCC3CCC3CCC1C2 | C1=NN2CCC3CCC3ON=C1S2 | 197.263 | 52.438 | 1.4484 | 5 | 0 | 24 | 37.19 |
C=CC(C=CC=O)C1CNC(=S)N1 | C=CC(C=CC=O)C1CNC(=S)N1 | true | CCCCC(CC)C1CCC(C)C1 | S=C1NCCN1 | 196.275 | 56.4154 | 0.39 | 2 | 2 | 25 | 41.13 |
O=CC1=CC(CC2OC=NO2)=NS1 | O=Cc1cc(CC2OC=NO2)ns1 | false | CCC1CCC(CC2CCCC2)C1 | C1=NOC(Cc2ccsn2)O1 | 198.203 | 45.6555 | 0.8143 | 6 | 0 | 19 | 60.78 |
CC1OC(C)=CC1(C#N)S(C)(=O)=O | CC1=CC(C#N)(S(C)(=O)=O)C(C)O1 | false | CCC1(C(C)(C)C)CC(C)CC1C | C1=COCC1 | 201.247 | 47.4918 | 0.61588 | 4 | 0 | 24 | 67.16 |
NC(=S)NCCC1NCC2CCC12 | NC(=S)NCCC1NCC2CCC21 | false | CC(C)CCCC1CCC2CCC12 | C1CC2CNCC12 | 199.323 | 57.4098 | 0.2077 | 2 | 3 | 30 | 50.08 |
CNS(=O)(=O)N(C)OC1COC1C | CNS(=O)(=O)N(C)OC1COC1C | true | CCC(C)(C)C(C)CC1CCC1C | C1COC1 | 210.255 | 46.0295 | -0.8987 | 4 | 1 | 27 | 67.87 |
CC1C2C3CN3S(=O)(=O)C1(C)N2C | CC1C2C3CN3S(=O)(=O)C1(C)N2C | true | CC1C2C3CC3C(C)(C)C1(C)C2C | O=S1(=O)C2CC(N2)C2CN21 | 202.279 | 48.5338 | -0.3197 | 3 | 0 | 27 | 40.39 |
NC1CC(C2(O)C(O)C12)S(N)(=O)=O | NC1CC(S(N)(=O)=O)C2(O)C(O)C12 | false | CC1CC(C(C)(C)C)C2(C)C(C)C12 | C1CC2CC2C1 | 208.239 | 43.9342 | -2.9037 | 5 | 4 | 25 | 126.64 |
CCS(=O)(=O)CCCCN(C)C=O | CCS(=O)(=O)CCCCN(C)C=O | true | CCC(C)CCCCC(C)(C)CC | 207.295 | 52.2558 | 0.2895 | 3 | 0 | 30 | 54.45 | |
CC1C2N1C(C=C2C#N)S(O)(=O)=O | CC1C2C(C#N)=CC(S(=O)(=O)O)N12 | false | CCC1CC(C(C)(C)C)C2C(C)C12 | C1=CC2CN2C1 | 200.219 | 44.1216 | -0.26342 | 4 | 1 | 21 | 81.17 |
CON1C(=S)N(C)C2C=CCC=C12 | CON1C(=S)N(C)C2C=CCC=C21 | false | CCC1C(C)C(C)C2CCCCC12 | S=C1NC2=CCC=CC2N1 | 196.275 | 54.837 | 1.2925 | 2 | 0 | 25 | 15.71 |
C=CCCN(C=O)N1SC(=O)C=N1 | C=CCCN(C=O)n1ncc(=O)s1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1cn[nH]s1 | 199.235 | 50.336 | -0.0247 | 5 | 0 | 22 | 55.2 |
CC=C(CN)C12CNS(=O)(=O)C1O2 | CC=C(CN)C12CNS(=O)(=O)C1O2 | true | CCC(CC)C12CCC(C)(C)C1C2 | O=S1(=O)NCC2OC21 | 204.251 | 47.3379 | -1.0805 | 4 | 2 | 25 | 84.72 |
COCC12NC1C(=C)C1=CSN=C21 | C=C1c2csnc2C2(COC)NC12 | false | CCCC12CC1C(C)C1CCCC12 | C=C1c2csnc2C2NC12 | 194.259 | 51.6257 | 0.9834 | 4 | 1 | 23 | 44.06 |
CC1=NC=C(CN2C=CSC2=O)S1 | Cc1ncc(Cn2ccsc2=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1sccn1Cc1cncs1 | 212.299 | 54.532 | 1.72302 | 5 | 0 | 21 | 34.89 |
CCCC=C1C=C(C)NC(=S)N1N | CCCC=C1C=C(C)NC(=S)N1N | true | CCCCC1CC(C)CC(C)C1C | C=C1C=CNC(=S)N1 | 197.307 | 58.5081 | 1.638 | 2 | 2 | 28 | 41.29 |
CC=CC(C)CCC1=CC(C)=CS1 | CC=CC(C)CCc1cc(C)cs1 | false | CCCC(C)CCC1CCC(C)C1 | c1ccsc1 | 194.343 | 61.355 | 4.20132 | 1 | 0 | 31 | 0 |
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