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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CC1OCCC1S(=O)(=O)C=C | C=CS(=O)(=O)C1CCOC1C#CC | false | CCCC1CCCC1C(C)(C)CC | C1CCOC1 | 200.259 | 50.7118 | 0.7255 | 3 | 0 | 25 | 43.37 |
COC(C(N)=N)C1=CS(=O)(=O)N=C1 | COC(C(=N)N)C1=CS(=O)(=O)N=C1 | false | CCC(C(C)C)C1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 203.223 | 48.2059 | -0.76453 | 4 | 2 | 22 | 105.6 |
CNC(=S)N1CC1C1CC1C1CN1 | CNC(=S)N1CC1C1CC1C1CN1 | true | CCC(C)C1CC1C1CC1C1CC1 | C1NC1C1CC1C1CN1 | 197.307 | 55.5394 | -0.2172 | 2 | 2 | 28 | 36.98 |
CN1C(NCC#C)=NC2=C1SC=C2 | C#CCNc1nc2ccsc2n1C | false | CCCCC1CC2CCCC2C1C | c1nc2ccsc2[nH]1 | 191.259 | 55.9137 | 1.6799 | 4 | 1 | 22 | 29.85 |
CC=NN=CN(C=C)C(=S)N(C)C | C=CN(C=NN=CC)C(=S)N(C)C | false | CCCCCC(CC)C(C)C(C)C | 198.295 | 60.979 | 1.3124 | 3 | 0 | 27 | 31.2 |
|
CC=CC1(CCOCC1)S(C)(=O)=O | CC=CC1(S(C)(=O)=O)CCOCC1 | false | CCCC1(C(C)(C)C)CCCCC1 | C1CCOCC1 | 204.291 | 52.4418 | 1.1563 | 3 | 0 | 29 | 43.37 |
CNC1=C(C)SC(CCCCN)=C1 | CNc1cc(CCCCN)sc1C | false | CCCCCC1CC(C)C(CC)C1 | c1ccsc1 | 198.335 | 60.5951 | 2.37962 | 3 | 2 | 31 | 38.05 |
CCCNCC(C)=CC1=NSC=C1 | CCCNCC(C)=Cc1ccsn1 | false | CCCCCC(C)CC1CCCC1 | c1cnsc1 | 196.319 | 58.9257 | 2.546 | 3 | 1 | 29 | 24.92 |
NC1=CC(Cl)=C(CC2CN2)NC1=O | Nc1cc(Cl)c(CC2CN2)[nH]c1=O | false | CC1CC(C)C(CC2CC2)CC1C | O=c1cccc(CC2CN2)[nH]1 | 199.641 | 51.9798 | 0.1248 | 3 | 3 | 23 | 80.82 |
CN(C)C(=S)NC1=CC=CCCO1 | CN(C)C(=S)NC1=CC=CCCO1 | true | CC(C)C(C)CC1CCCCCC1 | C1=CCCOC=C1 | 198.291 | 57.2127 | 1.2404 | 2 | 1 | 27 | 24.5 |
NC1C2OC22CC=CC2NS1(=O)=O | NC1C2OC23CC=CC3NS1(=O)=O | false | CC1C2CC23CCCC3CC1(C)C | O=S1(=O)CC2OC23CC=CC3N1 | 202.235 | 45.1799 | -1.3297 | 4 | 2 | 23 | 84.72 |
CC(C1CN1)C(=C)C1=C(C)SC=N1 | C=C(c1ncsc1C)C(C)C1CN1 | false | CC1CCCC1C(C)C(C)C1CC1 | C=C(CC1CN1)c1cscn1 | 194.303 | 56.8397 | 2.07262 | 3 | 1 | 27 | 34.83 |
CC(C)OC1=CC(=NS1)N(O)C=N | CC(C)Oc1cc(N(O)C=N)ns1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1cnsc1 | 201.251 | 50.9272 | 1.73297 | 5 | 2 | 24 | 69.44 |
CC1C2OS(=O)(=O)C3OCC1(N)C23 | CC1C2OS(=O)(=O)C3OCC1(N)C23 | true | CC1C2CC(C)(C)C3CCC1(C)C23 | O=S1(=O)OC2CC3COC1C32 | 205.235 | 43.1052 | -0.9653 | 5 | 1 | 24 | 78.62 |
CC1(C)CC2=C(O1)C1CC1S2(=O)=O | CC1(C)CC2=C(O1)C1CC1S2(=O)=O | true | CC1(C)CC2C3CC3C(C)(C)C2C1 | O=S1(=O)C2=C(OCC2)C2CC21 | 200.259 | 47.6218 | 1.2138 | 3 | 0 | 25 | 43.37 |
CCCC1=C(C=C)C(=NC)N(O)S1 | C=Cc1c(CCC)sn(O)c1=NC | false | CCCC1CC(C)C(CC)C1CC | N=c1ccs[nH]1 | 198.291 | 55.0665 | 1.9129 | 4 | 1 | 27 | 37.52 |
CC1CC2=C(Cl)C=C(C=NN)N=C12 | CC1Cc2c(Cl)cc(C=NN)nc21 | false | CCCC1CC(C)C2CC(C)C2C1 | c1cnc2c(c1)CC2 | 195.653 | 53.1474 | 1.6872 | 3 | 1 | 23 | 51.27 |
CC12C3CC(N=CNNC13)S2(=O)=O | CC12C3CC(N=CNNC31)S2(=O)=O | false | CC1(C)C2CCCCC3C(C2)C31C | O=S1(=O)C2CC3C(NNC=N2)C31 | 201.251 | 47.7712 | -0.9758 | 5 | 2 | 24 | 70.56 |
CC12CCC3(N1)C=C2C(=O)S3(=O)=O | CC12CCC3(C=C1C(=O)S3(=O)=O)N2 | false | CC1C2CC3(CCC2(C)C3)C1(C)C | O=C1C2=CC3(CCC2N3)S1(=O)=O | 199.231 | 45.5155 | -0.2802 | 4 | 1 | 22 | 63.24 |
O=S1(=O)COC2=C(CON1)N=CN2 | O=S1(=O)COc2[nH]cnc2CON1 | false | CC1(C)CCCC2CCCC2CC1 | O=S1(=O)COc2[nH]cnc2CON1 | 205.195 | 40.9272 | -0.8894 | 5 | 2 | 20 | 93.31 |
CC1(O)CC(OC=CCO)S1(=O)=O | CC1(O)CC(OC=CCO)S1(=O)=O | true | CCCCCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 208.235 | 45.2594 | -0.6379 | 5 | 2 | 25 | 83.83 |
ON=C1C(=O)CC2=C(C=CS2)C1=C | C=C1C(=NO)C(=O)Cc2sccc21 | false | CCC1C(C)CC2CCCC2C1C | C=C1C(=N)C(=O)Cc2sccc21 | 193.227 | 51.2855 | 1.7167 | 4 | 1 | 20 | 49.66 |
CC1=CC2OC3(C)C2NS(=O)(=O)C13 | CC1=CC2OC3(C)C2NS(=O)(=O)C13 | true | CC1CC2CC3(C)C2CC(C)(C)C13 | O=S1(=O)NC2C3C=CC1C2O3 | 201.247 | 46.6665 | -0.226 | 3 | 1 | 24 | 55.4 |
CCC1=C(NC)NC(=O)N1C(N)=S | CCc1c(NC)[nH]c(=O)n1C(N)=S | false | CCC1CC(C)C(C(C)C)C1CC | O=c1[nH]cc[nH]1 | 200.267 | 56.1608 | -0.1278 | 4 | 3 | 25 | 75.84 |
CC=C1C2N(C)C2(CS1(=O)=O)C=C | C=CC12CS(=O)(=O)C(=CC)C1N2C | false | CCC1C2C(C)C2(CC)CC1(C)C | C=C1C2NC2CS1(=O)=O | 199.275 | 52.0228 | 0.5574 | 3 | 0 | 26 | 37.15 |
CC1=NSN=C1C1NN=CC1C#C | C#CC1C=NNC1c1nsnc1C | false | CCC1CCCC1C1CCCC1C | C1=NNC(c2cnsn2)C1 | 192.247 | 51.3377 | 0.72602 | 5 | 1 | 21 | 50.17 |
CC=C1C(=O)N(C)CC(O)S1(=O)=O | CC=C1C(=O)N(C)CC(O)S1(=O)=O | true | CCC1C(C)C(C)CC(C)C1(C)C | C=C1C(=O)NCCS1(=O)=O | 205.235 | 46.3206 | -0.9046 | 4 | 1 | 24 | 74.68 |
CONC1=CC=C2CCCC1=C2Cl | CONc1ccc2c(Cl)c1CCC2 | false | CCCC1CCC2CCCC1C2C | c1cc2cc(c1)CCC2 | 197.665 | 54.1087 | 2.802 | 2 | 1 | 25 | 21.26 |
O=S1(=O)C2OC3C4C5CC(C5C13)C24 | O=S1(=O)C2OC3C4C5CC(C42)C5C31 | false | CC1(C)C2CC3C4C5CC(C42)C5C31 | O=S1(=O)C2OC3C4C5CC(C42)C5C31 | 198.243 | 43.4358 | 0.0202 | 3 | 0 | 23 | 43.37 |
CCC(CCNC=O)N(C)C(N)=S | CCC(CCNC=O)N(C)C(N)=S | true | CCCCCC(CC)C(C)C(C)C | 203.311 | 57.3111 | 0.0765 | 2 | 2 | 30 | 58.36 |
|
S=C1N2CC2C23CCC(CC2)NN13 | S=C1N2CC2C23CCC(CC2)NN13 | true | CC1C2CC2C23CCC(CC2)CC13 | S=C1N2CC2C23CCC(CC2)NN13 | 195.291 | 53.0537 | 0.4707 | 2 | 1 | 26 | 18.28 |
COC(=C)CCC1(O)CNS1(=O)=O | C=C(CCC1(O)CNS1(=O)=O)OC | false | CCC(C)CCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 207.251 | 47.2553 | -0.4517 | 4 | 2 | 26 | 75.63 |
O=CC1C(NS1(=O)=O)C1=COC=N1 | O=CC1C(c2cocn2)NS1(=O)=O | false | CCC1C(C2CCCC2)CC1(C)C | O=S1(=O)CC(c2cocn2)N1 | 202.191 | 41.1515 | -0.7838 | 5 | 1 | 19 | 89.27 |
OCC1C(O)C2CC2CCS1(=O)=O | O=S1(=O)CCC2CC2C(O)C1CO | false | CCC1C(C)C2CC2CCC1(C)C | O=S1(=O)CCC2CC2CC1 | 206.263 | 46.8814 | -0.8372 | 4 | 2 | 27 | 74.6 |
COCC1OS(=O)(=O)N(C)C1=NN | COCC1OS(=O)(=O)N(C)C1=NN | true | CCCC1CC(C)(C)C(C)C1CC | N=C1COS(=O)(=O)N1 | 209.227 | 45.0542 | -1.5196 | 6 | 1 | 24 | 94.22 |
CC(CCN)C1=CC=C(Cl)C(O)=C1 | CC(CCN)c1ccc(Cl)c(O)c1 | false | CCCC(C)C1CCC(C)C(C)C1 | c1ccccc1 | 199.681 | 55.2032 | 2.4979 | 2 | 2 | 27 | 46.25 |
CNCC1=C(C(C)C#C)C(=O)NS1 | C#CC(C)c1c(CNC)s[nH]c1=O | false | CCCC1CCC(C)C1C(C)CC | O=c1ccs[nH]1 | 196.275 | 54.9514 | 0.8925 | 3 | 2 | 25 | 44.89 |
CCC(O)C1=CC(Cl)=CN1N=CC | CC=Nn1cc(Cl)cc1C(O)CC | false | CCCC1CC(C)CC1C(C)CC | c1cc[nH]c1 | 200.669 | 54.2568 | 2.4387 | 3 | 1 | 26 | 37.52 |
CC1=CC=C2C=C(C)NC(=S)NN12 | CC1=Cc2ccc(C)n2NC(=S)N1 | false | CC1CC(C)CC2C(C)CCC2C1 | S=C1NC=Cc2cccn2N1 | 193.275 | 57.9144 | 1.58892 | 2 | 2 | 24 | 28.99 |
CC1N(O)S(=O)(=O)C11CC2CC1C2 | CC1N(O)S(=O)(=O)C12CC1CC2C1 | false | CC1C(C)C2(CC3CC2C3)C1(C)C | O=S1(=O)NCC12CC1CC2C1 | 203.263 | 45.5693 | 0.5782 | 3 | 1 | 26 | 57.61 |
CC1=CN=C(OC2C(O)C2C=O)S1 | Cc1cnc(OC2C(O)C2C=O)s1 | false | CCC1C(C)C1CC1CCC(C)C1 | c1csc(OC2CC2)n1 | 199.231 | 46.8278 | 0.38852 | 5 | 1 | 22 | 59.42 |
CC(C)CC1=C(OC(N)=O)C=CS1 | CC(C)Cc1sccc1OC(N)=O | false | CC(C)CC1CCCC1CC(C)C | c1ccsc1 | 199.275 | 53.0724 | 2.4041 | 3 | 1 | 26 | 52.32 |
OCC1CC=CC2=C(SC=C2)C=C1 | OCC1C=Cc2sccc2C=CC1 | false | CCC1CCCC2CCCC2CC1 | C1=Cc2ccsc2C=CCC1 | 192.283 | 57.5798 | 2.7867 | 2 | 1 | 25 | 20.23 |
C=C1NC(=S)NC(=O)NN=C1C#C | C#CC1=NNC(=O)NC(=S)NC1=C | false | CCC1CCC(C)CC(C)CC1C | C=C1C=NNC(=O)NC(=S)N1 | 194.219 | 52.8091 | -0.3234 | 3 | 3 | 19 | 65.52 |
CON1C(N)=C(Cl)C(Cl)=C1CC=O | COn1c(N)c(Cl)c(Cl)c1CC=O | false | CCCC1C(C)C(C)C(C)C1CC | c1cc[nH]c1 | 223.059 | 51.1364 | 1.1769 | 4 | 1 | 21 | 57.25 |
NCCN1CS(=O)(=O)ON=C1C#C | C#CC1=NOS(=O)(=O)CN1CCN | false | CCCC1CC(C)(C)CCC1CC | O=S1(=O)CNC=NO1 | 203.223 | 46.9002 | -1.4887 | 6 | 1 | 22 | 84.99 |
CC1C2OC3(CC3C12)S(=O)(=O)C#N | CC1C2OC3(S(=O)(=O)C#N)CC3C12 | false | CCC(C)(C)C12CC3C(C)C3C1C2 | C1C2OC3CC3C12 | 199.231 | 42.8978 | 0.26318 | 4 | 0 | 22 | 67.16 |
CNC1=CN=C(S1)C(C)(C=C)C#N | C=CC(C)(C#N)c1ncc(NC)s1 | false | CCC1CCC(C(C)(CC)CC)C1 | c1cscn1 | 193.275 | 54.8227 | 2.15208 | 4 | 1 | 24 | 48.71 |
NC1=C(CCO)SC=C1COC=C | C=COCc1csc(CCO)c1N | false | CCCCC1CCC(CCC)C1C | c1ccsc1 | 199.275 | 54.5072 | 1.5252 | 4 | 2 | 26 | 55.48 |
CC(C)=C1OS(=O)(=O)C(CCN)=C1 | CC(C)=C1C=C(CCN)S(=O)(=O)O1 | false | CCCC1CC(C(C)C)CC1(C)C | C=C1C=CS(=O)(=O)O1 | 203.263 | 50.1332 | 0.873 | 4 | 1 | 26 | 69.39 |
CC12CN1S(=O)(=O)CN(OC2)C=N | CC12CON(C=N)CS(=O)(=O)N1C2 | false | CCC1CCC2(C)CC2C(C)(C)C1 | O=S1(=O)CNOCC2CN21 | 205.239 | 45.4725 | -0.79773 | 4 | 1 | 24 | 73.47 |
N=C1SN=C2C3COC3C3CC3N12 | N=c1snc2n1C1CC1C1OCC21 | false | CC1CCC2C3CCC3C3CC3C12 | N=c1snc2n1C1CC1C1OCC21 | 195.247 | 45.5837 | 0.48107 | 5 | 1 | 22 | 50.9 |
OC1C=CNC(=O)S(=O)(=O)C1C=C | C=CC1C(O)C=CNC(=O)S1(=O)=O | false | CCC1C(C)CCCC(C)C1(C)C | O=C1NC=CCCS1(=O)=O | 203.219 | 46.5833 | -0.4464 | 4 | 2 | 22 | 83.47 |
CC(C)(C=O)C1=CC=CC(Cl)=C1N | CC(C)(C=O)c1cccc(Cl)c1N | false | CCC(C)(C)C1CCCC(C)C1C | c1ccccc1 | 197.665 | 54.9544 | 2.3987 | 2 | 1 | 25 | 43.09 |
C=CC1N=C2NC(=S)NC22COC12 | C=CC1N=C2NC(=S)NC23COC13 | false | CCC1CC2CC(C)CC23CCC13 | S=C1NC2=NCC3OCC23N1 | 195.247 | 52.7604 | -0.4316 | 3 | 2 | 22 | 45.65 |
CN1CC2(NC3=C(O)SC=C23)C=N1 | CN1CC2(C=N1)Nc1c2csc1O | false | CC1CCC2(C1)CC1C(C)CCC12 | C1=NNCC12Nc1cscc12 | 195.247 | 52.4065 | 1.0057 | 5 | 2 | 22 | 47.86 |
CC1CC11CC(CNC(=S)N1)=NO | CC1CC12CC(=NO)CNC(=S)N2 | false | CCC1CCC(C)CC2(C1)CC2C | N=C1CNC(=S)NC2(CC2)C1 | 199.279 | 54.0869 | 0.463 | 3 | 3 | 26 | 56.65 |
COC=C1NC(=S)NC=CC1(C)C | COC=C1NC(=S)NC=CC1(C)C | true | CCCC1CC(C)CCCC1(C)C | C=C1CC=CNC(=S)N1 | 198.291 | 56.8824 | 1.4918 | 2 | 2 | 27 | 33.29 |
CCOC=NN1CC(N)=CS1(=O)=O | CCOC=NN1CC(N)=CS1(=O)=O | true | CCCCCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 205.239 | 48.0142 | -0.5883 | 5 | 1 | 24 | 84.99 |
NC=C1CCC(C=C)N(N)S1(=O)=O | C=CC1CCC(=CN)S(=O)(=O)N1N | false | CCC1CCC(CC)C(C)(C)C1C | C=C1CCCNS1(=O)=O | 203.267 | 50.4356 | -0.3596 | 4 | 2 | 26 | 89.42 |
NN(C=C)C(=S)N1NCC(CO)=C1 | C=CN(N)C(=S)N1C=C(CO)CN1 | false | CCC1CCC(C(C)C(C)CC)C1 | C1=CNNC1 | 200.267 | 53.8319 | -0.7131 | 4 | 3 | 25 | 64.76 |
ONC(=S)NC=CC1CC=CC1O | ONC(=S)NC=CC1CC=CC1O | true | CCC(C)CCCC1CCCC1C | C1=CCCC1 | 200.263 | 53.0497 | 0.2904 | 3 | 4 | 25 | 64.52 |
CC1C2CCOS(=O)(=O)NC1C=C2 | CC1C2C=CC1NS(=O)(=O)OCC2 | false | CC1C2CCCC(C)(C)CC1CC2 | O=S1(=O)NC2C=CC(CCO1)C2 | 203.263 | 48.2065 | 0.4318 | 3 | 1 | 26 | 55.4 |
CNC(=S)NNCC(C=O)C1CN1 | CNC(=S)NNCC(C=O)C1CN1 | true | CCC(C)CCCC(CC)C1CC1 | C1CN1 | 202.283 | 54.1408 | -1.6282 | 4 | 4 | 27 | 75.1 |
CC=NNC(C=O)C1=CNC(=O)S1 | CC=NNC(C=O)c1c[nH]c(=O)s1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1[nH]ccs1 | 199.235 | 51.0464 | 0.2717 | 5 | 2 | 22 | 74.32 |
CNCC(C)C=NNCS(C)(=O)=O | CNCC(C)C=NNCS(C)(=O)=O | true | CCCC(C)CCCCC(C)(C)C | 207.299 | 54.4292 | -0.5806 | 5 | 2 | 30 | 70.56 |
|
CC12CCC(=C)C1C(N2)S(O)(=O)=O | C=C1CCC2(C)NC(S(=O)(=O)O)C12 | false | CC1CCC2(C)CC(C(C)(C)C)C12 | C=C1CCC2NCC12 | 203.263 | 48.7413 | 0.5284 | 3 | 2 | 26 | 66.4 |
CC(CO)C(N)C1=CN(O)C(=N)S1 | CC(CO)C(N)c1cn(O)c(=N)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | N=c1[nH]ccs1 | 203.267 | 48.5264 | -0.10543 | 6 | 4 | 26 | 95.26 |
CC1C#CCCOC2=CC(=O)N1S2 | CC1C#CCCOc2cc(=O)n1s2 | false | CC1CCCCCC2CC(C)C1C2 | O=c1cc2sn1CC#CCCO2 | 195.243 | 51.178 | 1.2567 | 4 | 0 | 22 | 31.23 |
O=S1(=O)C2OC2C2C3COC2C1C3 | O=S1(=O)C2CC3COC2C3C2OC21 | false | CC1(C)C2CC3CCC2C3C2CC21 | O=S1(=O)C2CC3COC2C3C2OC21 | 202.231 | 42.7058 | -0.4568 | 4 | 0 | 23 | 55.9 |
S=C1NCC2COCCC3C(N1)C23 | S=C1NCC2COCCC3C(N1)C23 | true | CC1CCC2CCCCC3C(C1)C23 | S=C1NCC2COCCC3C(N1)C23 | 198.291 | 53.4304 | 0.1152 | 2 | 2 | 27 | 33.29 |
OC12CCNCC3C1CC3S2(=O)=O | O=S1(=O)C2CC3C2CNCCC31O | false | CC1(C)C2CC3C2CCCCC31C | O=S1(=O)C2CCNCC3C2CC31 | 203.263 | 46.7413 | -0.8986 | 4 | 2 | 26 | 66.4 |
CC#CC1=CC(=O)NNC(=S)N1O | CC#CC1=CC(=O)NNC(=S)N1O | true | CCCC1CC(C)CCC(C)C1C | O=C1C=CNC(=S)NN1 | 197.219 | 49.0349 | -0.4959 | 3 | 3 | 20 | 64.6 |
N=C1COCC(ON1)C1=CC=NS1 | N=C1COCC(c2ccns2)ON1 | false | CC1CCCC(C2CCCC2)CC1 | N=C1COCC(c2ccns2)ON1 | 199.235 | 47.6214 | 0.71287 | 5 | 2 | 22 | 67.23 |
CC(C)C1=NCS(=O)(=O)N(N1)C=N | CC(C)C1=NCS(=O)(=O)N(C=N)N1 | false | CCC1CC(C(C)C)CCC1(C)C | O=S1(=O)CN=CNN1 | 204.255 | 49.8182 | -0.24453 | 5 | 2 | 25 | 85.62 |
NC(=S)NCC1CN2OCCC2=N1 | NC(=S)NCC1CN2OCCC2=N1 | true | CC(C)CCC1CC2CCCC2C1 | C1CN2OCCC2=N1 | 200.267 | 53.2861 | -0.7624 | 4 | 2 | 25 | 62.88 |
CN=C1N(NC(N)=S)SC=C1C#C | C#Cc1csn(NC(N)=S)c1=NC | false | CCC1CCC(CC(C)C)C1CC | N=c1ccs[nH]1 | 212.303 | 57.8771 | -0.1515 | 4 | 2 | 21 | 55.34 |
CC=C1CN2CCS(=O)(=O)C1C2C | CC=C1CN2CCS(=O)(=O)C1C2C | true | CCC1CC2CCC(C)(C)C1C2C | C=C1CN2CCS(=O)(=O)C1C2 | 201.291 | 52.3668 | 0.4338 | 3 | 0 | 28 | 37.38 |
OC1=CC(Cl)=C(O1)C1CC(C1)C#N | N#CC1CC(c2oc(O)cc2Cl)C1 | false | CCC1CC(C2CC(C)CC2C)C1 | c1coc(C2CCC2)c1 | 197.621 | 46.4608 | 2.65578 | 3 | 1 | 21 | 57.16 |
CCN=C1N(O)C(OS1(=O)=O)=CC | CC=C1OS(=O)(=O)C(=NCC)N1O | false | CCCC1C(C)C(CC)CC1(C)C | C=C1NC(=N)S(=O)(=O)O1 | 206.223 | 45.3633 | 0.2748 | 5 | 1 | 23 | 79.2 |
CNC1CCC2C1=C(C)OS2(=O)=O | CNC1CCC2C1=C(C)OS2(=O)=O | true | CCC1CCC2C1C(C)CC2(C)C | O=S1(=O)OC=C2CCCC21 | 203.263 | 48.5745 | 0.3708 | 4 | 1 | 26 | 55.4 |
CC1=NSC2=C1C(=O)C=CCNC2 | Cc1nsc2c1C(=O)C=CCNC2 | false | CC1CCCCCC2CCC(C)C12 | O=C1C=CCNCc2sncc21 | 194.259 | 52.0282 | 1.29362 | 4 | 1 | 23 | 41.99 |
CC1=C(Cl)C=CC(N)=C1CNC=O | Cc1c(Cl)ccc(N)c1CNC=O | false | CCCCC1C(C)CCC(C)C1C | c1ccccc1 | 198.653 | 53.5051 | 1.47662 | 2 | 2 | 24 | 55.12 |
OC(C#CC1=CC=CS1)C(=O)C#N | N#CC(=O)C(O)C#Cc1cccs1 | false | CCC(C)C(C)CCC1CCCC1 | c1ccsc1 | 191.211 | 47.8238 | 0.55318 | 4 | 1 | 18 | 61.09 |
CC(N)C1=C(N(O)C=C1)S(N)(=O)=O | CC(N)c1ccn(O)c1S(N)(=O)=O | false | CC(C)C1CCC(C)C1C(C)(C)C | c1cc[nH]c1 | 205.239 | 45.5921 | -0.6075 | 5 | 3 | 24 | 111.34 |
CC1C=C(CS(=O)(=O)C1(C)O)C#N | CC1C=C(C#N)CS(=O)(=O)C1(C)O | false | CCC1CC(C)C(C)(C)C(C)(C)C1 | O=S1(=O)CC=CCC1 | 201.247 | 47.2706 | 0.20938 | 4 | 1 | 24 | 78.16 |
CC1CN(OS(C)(=O)=O)C(=N)N1O | CC1CN(OS(C)(=O)=O)C(=N)N1O | true | CC1CC(CC(C)(C)C)C(C)C1C | N=C1NCCN1 | 209.227 | 43.449 | -0.79233 | 5 | 2 | 24 | 93.93 |
CC1NC1C1=C(C=O)N=C(S1)C#C | C#Cc1nc(C=O)c(C2NC2C)s1 | false | CCC1CC(CC)C(C2CC2C)C1 | c1ncc(C2CN2)s1 | 192.243 | 50.7752 | 0.9697 | 4 | 1 | 21 | 51.9 |
NC1=NC2=C(NC3C4CCC3C24)S1 | Nc1nc2c(s1)NC1C3CCC1C23 | false | CC1CC2CC3C4CCC3C4C2C1 | c1nc2c(s1)NC1C3CCC1C23 | 193.275 | 52.8921 | 1.6428 | 4 | 2 | 24 | 50.94 |
CNC(=S)N(CC(C)=CC#N)C=C | C=CN(CC(C)=CC#N)C(=S)NC | false | CCCC(C)CC(CC)C(C)CC | 195.291 | 57.9307 | 1.40608 | 2 | 1 | 26 | 39.06 |
|
CC1=CNS(=O)(=O)N(C1)N=CC#N | CC1=CNS(=O)(=O)N(N=CC#N)C1 | false | CCCCC1CC(C)CCC1(C)C | O=S1(=O)NC=CCN1 | 200.223 | 46.6235 | -0.45042 | 4 | 1 | 21 | 85.56 |
NS(=O)(=O)C=CCC=CC1CCC1 | NS(=O)(=O)C=CCC=CC1CCC1 | true | CC(C)(C)CCCCCC1CCC1 | C1CCC1 | 201.291 | 53.3452 | 1.535 | 2 | 1 | 28 | 60.16 |
CS(=O)(=O)N(O)CC12CNCC1N2 | CS(=O)(=O)N(O)CC12CNCC1N2 | true | CC(CC12CCCC1C2)C(C)(C)C | C1NCC2NC12 | 207.255 | 45.8607 | -2.049 | 5 | 3 | 26 | 91.58 |
CC(=N)N=C(N)S(=O)(=O)C1(O)CC1 | CC(=N)N=C(N)S(=O)(=O)C1(O)CC1 | true | CC(C)CC(C)C(C)(C)C1(C)CC1 | C1CC1 | 205.239 | 48.1267 | -0.80453 | 4 | 3 | 24 | 116.6 |
CC(CN)C1C2NC(=S)NC(=C)C12 | C=C1NC(=S)NC2C1C2C(C)CN | false | CCC(C)C1C2CC(C)CC(C)C21 | C=C1NC(=S)NC2CC12 | 197.307 | 56.9958 | 0.1872 | 2 | 3 | 28 | 50.08 |
CN(C)C(CNC1=NSC=N1)C=O | CN(C)C(C=O)CNc1ncsn1 | false | CCC(CCC1CCCC1)C(C)C | c1ncsn1 | 200.267 | 51.9377 | 0.0791 | 6 | 1 | 25 | 58.12 |
CC(C=C)S(=O)(=O)N(N)CC1CO1 | C=CC(C)S(=O)(=O)N(N)CC1CO1 | false | CCC(C)C(C)(C)C(C)CC1CC1 | C1CO1 | 206.267 | 49.2122 | -0.5348 | 4 | 1 | 27 | 75.93 |
CC1=NC(O)=C(S1)C(C=C)C1CO1 | C=CC(c1sc(C)nc1O)C1CO1 | false | CCC(C1CC1)C1CC(C)CC1C | c1ncc(CC2CO2)s1 | 197.259 | 51.1938 | 1.82552 | 4 | 1 | 24 | 45.65 |
CNC1=CSC(C=CC(C)N)=C1C | CNc1csc(C=CC(C)N)c1C | false | CCC1CCC(CCC(C)C)C1C | c1ccsc1 | 196.319 | 61.2861 | 2.45862 | 3 | 2 | 29 | 38.05 |
NCCNS(=O)(=O)CCOC=NO | NCCNS(=O)(=O)CCOC=NO | true | CCCCCCC(C)(C)CCCC | 211.243 | 47.0744 | -1.7014 | 6 | 3 | 26 | 114.01 |
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