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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC(=C)S(=O)(=O)NC=N | C=C(CO)S(=O)(=O)NC=N | false | CCCC(C)(C)C(C)CC | 164.186 | 37.065 | -0.98113 | 4 | 3 | 18 | 90.25 |
|
CNC(CO)S(=O)(=O)NC | CNC(CO)S(=O)(=O)NC | true | CCC(CC)C(C)(C)CC | 168.218 | 37.913 | -1.9266 | 4 | 3 | 22 | 78.43 |
|
CCC(CO)C1=NC=NS1 | CCC(CO)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 158.226 | 40.0268 | 1.024 | 4 | 1 | 20 | 46.01 |
CS(=O)(=O)C1(CCO)CN1 | CS(=O)(=O)C1(CCO)CN1 | true | CCCC1(C(C)(C)C)CC1 | C1CN1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 76.31 |
C=CC1NC1S(=O)(=O)C=C | C=CC1NC1S(=O)(=O)C=C | true | CCC1CC1C(C)(C)CC | C1CN1 | 159.21 | 40.0255 | 0.0286 | 3 | 1 | 19 | 56.08 |
CC1=NN=C2N1SC=C2Cl | Cc1nnc2c(Cl)csn12 | false | CC1CCC2C(C)CCC12 | c1cc2nncn2s1 | 173.628 | 40.611 | 1.75262 | 4 | 0 | 14 | 30.19 |
O=C1C2NC2C2=C1SN=N2 | O=C1c2snnc2C2NC12 | false | CC1C2CCCC2C2CC12 | O=C1c2snnc2C2NC12 | 153.166 | 33.9042 | -0.2527 | 5 | 1 | 13 | 64.79 |
COC12CC(C=C1)S2(=O)=O | COC12C=CC(C1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2C=CC1C2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CC1OCC(=O)CS1(=O)=O | CC1OCC(=O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=C1COCS(=O)(=O)C1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
NC1C=CC2=C1SC(O)=C2 | NC1C=Cc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | C1=Cc2ccsc2C1 | 153.206 | 41.9462 | 1.4803 | 3 | 2 | 17 | 46.25 |
CC1C(C=CS1(=O)=O)C#N | CC1C(C#N)C=CS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCC1 | 157.194 | 36.6248 | 0.45678 | 3 | 0 | 17 | 57.93 |
C1CC2=NSN=C2C=CO1 | C1=Cc2nsnc2CCO1 | false | C1CCC2CCCC2CC1 | C1=Cc2nsnc2CCO1 | 154.194 | 38.599 | 1.0815 | 4 | 0 | 16 | 35.01 |
CC=CCN(O)S(N)(=O)=O | CC=CCN(O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.202 | 36.4137 | -0.5428 | 3 | 2 | 20 | 83.63 |
|
C=CCNC1=NC(=O)NS1 | C=CCNc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 157.198 | 41.4214 | 0.4293 | 4 | 2 | 17 | 57.78 |
CC=C1COC2=C1SC=N2 | CC=C1COc2ncsc21 | false | CCC1CCC2CCCC12 | C=C1COc2ncsc21 | 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
OS(=O)(=O)C1(COC1)C=C | C=CC1(S(=O)(=O)O)COC1 | false | CCC1(C(C)(C)C)CCC1 | C1COC1 | 164.182 | 35.2956 | -0.1708 | 3 | 1 | 18 | 63.6 |
CC1=CC2=C(O1)SC(=N)N2 | Cc1cc2[nH]c(=N)sc2o1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2ccoc2s1 | 154.194 | 39.0334 | 1.61029 | 3 | 2 | 16 | 52.78 |
O=S1(=O)NN2CC2C11CO1 | O=S1(=O)NN2CC2C12CO2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)NN2CC2C12CO2 | 162.17 | 31.2325 | -1.7549 | 4 | 1 | 16 | 61.71 |
CC(=C)C1=C(N)SC(=O)N1 | C=C(C)c1[nH]c(=O)sc1N | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 156.21 | 44.0601 | 1.0517 | 3 | 2 | 18 | 58.88 |
CC(C)N(C(C)=N)C(N)=S | CC(=N)N(C(N)=S)C(C)C | false | CC(C)C(C(C)C)C(C)C | 159.258 | 47.1611 | 0.93757 | 2 | 2 | 23 | 53.11 |
|
O=C1CC2(CN2)S(=O)(=O)N1 | O=C1CC2(CN2)S(=O)(=O)N1 | true | CC1CC(C)(C)C2(CC2)C1 | O=C1CC2(CN2)S(=O)(=O)N1 | 162.17 | 32.4132 | -1.8644 | 4 | 2 | 16 | 85.18 |
NC1=CC2=C(N1)C(=O)SN2 | Nc1cc2[nH]sc(=O)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | O=c1s[nH]c2cc[nH]c12 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
CCC=CC1=NSNC1=O | CCC=Cc1ns[nH]c1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
CCN(OC)S(=O)(=O)C#C | C#CS(=O)(=O)N(CC)OC | false | CCC(CC)C(C)(C)CC | 163.198 | 37.1418 | -0.2098 | 3 | 0 | 19 | 46.61 |
|
NN(C=CC=C)C(=S)NO | C=CC=CN(N)C(=S)NO | false | CCCCC(C)C(C)CC | 159.214 | 42.8836 | 0.1255 | 3 | 3 | 19 | 61.52 |
|
CNN=CC1=NC(C)=CS1 | CNN=Cc1nc(C)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 43.5047 | 1.00482 | 4 | 1 | 19 | 37.28 |
CCC(C)NS(=O)(=O)CN | CCC(C)NS(=O)(=O)CN | true | CCC(C)CC(C)(C)CC | 166.246 | 40.8629 | -0.3795 | 3 | 2 | 24 | 72.19 |
|
CC1(C)CNC(=S)NC1=C | C=C1NC(=S)NCC1(C)C | false | CC1CCC(C)(C)C(C)C1 | C=C1CCNC(=S)N1 | 156.254 | 46.6574 | 1.004 | 1 | 2 | 22 | 24.06 |
CCCNC1=C(N)C=CS1 | CCCNc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 156.254 | 47.5121 | 2.1522 | 3 | 2 | 22 | 38.05 |
CC(C)C1=C(Cl)C(=O)NN1 | CC(C)c1[nH][nH]c(=O)c1Cl | false | CC(C)C1CCC(C)C1C | O=c1cc[nH][nH]1 | 160.604 | 40.5124 | 1.4798 | 1 | 2 | 19 | 48.65 |
CN1CCC(CO)S1(=O)=O | CN1CCC(CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
COCC1=NSC(=C1)C#N | COCc1cc(C#N)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.194 | 37.542 | 1.16118 | 4 | 0 | 16 | 45.91 |
CC(O)C(=C)C1=CC=CS1 | C=C(c1cccs1)C(C)O | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 154.234 | 45.0338 | 2.1421 | 2 | 1 | 20 | 20.23 |
NC1=C(N)N2C=CSC2=C1 | Nc1cc2sccn2c1N | false | CC1CC2CCCC2C1C | c1cc2sccn2c1 | 153.21 | 44.0988 | 1.1652 | 4 | 2 | 17 | 56.45 |
CC(NN)=NC1=CSC=C1 | CC(=Nc1ccsc1)NN | false | CCC(C)CC1CCCC1 | c1ccsc1 | 155.226 | 44.4111 | 1.2613 | 3 | 2 | 19 | 50.41 |
S=C1NCC2=C(N1)OCC2 | S=C1NCC2=C(N1)OCC2 | true | CC1CCC2CCCC2C1 | S=C1NCC2=C(N1)OCC2 | 156.21 | 41.3314 | 0.096 | 2 | 2 | 18 | 33.29 |
CNC(=S)N(O)C(=C)C#C | C#CC(=C)N(O)C(=S)NC | false | CCC(C)C(C)C(C)CC | 156.21 | 43.2562 | 0.3288 | 2 | 2 | 18 | 35.5 |
|
CC1=C(N)C2NC2S1(=O)=O | CC1=C(N)C2NC2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)C=CC2NC21 | 160.198 | 36.5189 | -1.0971 | 4 | 2 | 18 | 82.1 |
CC1(CS(=O)(=O)NN1)C=C | C=CC1(C)CS(=O)(=O)NN1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCNN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
O=C1SNN2C3CC3N=C12 | O=C1SNN2C1=NC1CC12 | false | CC1CCC2C1CC1CC12 | O=C1SNN2C1=NC1CC12 | 155.182 | 37.2007 | -0.4656 | 5 | 1 | 15 | 44.7 |
CONS(=O)(=O)C(C)(C)N | CONS(=O)(=O)C(C)(C)N | true | CCCC(C)(C)C(C)(C)C | 168.218 | 37.3309 | -0.838 | 4 | 2 | 22 | 81.42 |
|
C=CC1CS(=O)(=O)CCN1 | C=CC1CS(=O)(=O)CCN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCNCC1 | 161.226 | 40.6415 | -0.441 | 3 | 1 | 21 | 46.17 |
CC1=C(SC=N1)C=CCN | Cc1ncsc1C=CCN | false | CCCCC1CCCC1C | c1cscn1 | 154.238 | 44.9394 | 1.42342 | 3 | 1 | 20 | 38.91 |
CC(CC=C)C1=NSN=N1 | C=CCC(C)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 155.226 | 40.933 | 1.6127 | 4 | 0 | 19 | 38.67 |
CC1(C)C2CNNC(=S)N12 | CC1(C)C2CNNC(=S)N21 | false | CC1CCCC2C1C2(C)C | S=C1NNCC2CN12 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.07 |
CC1C(C)(O)CNS1(=O)=O | CC1C(C)(O)CNS1(=O)=O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
CC1C2CN(O)S(=O)(=O)C12 | CC1C2CN(O)S(=O)(=O)C12 | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)NCC2CC21 | 163.198 | 33.8543 | -0.3445 | 3 | 1 | 19 | 57.61 |
CC1NC(=O)CCS1(=O)=O | CC1NC(=O)CCS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=C1CCS(=O)(=O)CN1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
NC(=S)NC1=NCC2OC12 | NC(=S)NC1=NCC2OC12 | true | CC(C)CC1CCC2CC12 | C1=NCC2OC12 | 157.198 | 40.8841 | -1.0009 | 3 | 2 | 17 | 62.94 |
CC1C2CCN(C12)C(N)=S | CC1C2CCN(C(N)=S)C12 | false | CC(C)C1CCC2C(C)C12 | C1CC2CC2N1 | 156.254 | 44.5504 | 0.5702 | 1 | 1 | 22 | 29.26 |
NCC1=C2C=CSC2=NS1 | NCc1snc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2s1 | 170.262 | 45.3884 | 1.8165 | 4 | 1 | 16 | 38.91 |
CC1=NS(=O)(=O)C(=O)N=C1 | CC1=NS(=O)(=O)C(=O)N=C1 | true | CC1CCC(C)C(C)(C)C1 | O=C1N=CC=NS1(=O)=O | 160.154 | 35.9168 | -0.0185 | 3 | 0 | 14 | 75.93 |
CC1=C(NCC=O)SC=C1 | Cc1ccsc1NCC=O | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 43.6097 | 1.66732 | 3 | 1 | 19 | 29.1 |
CNC1C=NOCS1(=O)=O | CNC1C=NOCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=NOC1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 67.76 |
NCC1CN1S(=O)(=O)C#C | C#CS(=O)(=O)N1CC1CN | false | CCC1CC1C(C)(C)CC | C1CN1 | 160.198 | 37.3012 | -1.4502 | 3 | 1 | 18 | 63.17 |
NC1=NSC=C1C=CC=O | Nc1nscc1C=CC=O | false | CCCCC1CCCC1C | c1cnsc1 | 154.194 | 41.6244 | 0.9374 | 4 | 1 | 16 | 55.98 |
CCCOC1=C(N)SC=C1 | CCCOc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 157.238 | 44.5174 | 2.1191 | 3 | 1 | 21 | 35.25 |
CC1=CC(=O)N2SN=CN12 | Cc1cc(=O)n2sncn12 | false | CC1CC(C)C2CCCC12 | O=c1ccn2cnsn12 | 155.182 | 37.525 | 0.16392 | 5 | 0 | 15 | 38.78 |
O=S1(=O)CC(O1)C1CCO1 | O=S1(=O)CC(C2CCO2)O1 | false | CC1(C)CC(C2CCC2)C1 | O=S1(=O)CC(C2CCO2)O1 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
O=C1CCNC2=C1SC=C2 | O=C1CCNc2ccsc21 | false | CC1CCCC2CCCC12 | O=C1CCNc2ccsc21 | 153.206 | 41.7562 | 1.7464 | 3 | 1 | 17 | 29.1 |
C=CC1=CC2=CSN=C2C1 | C=CC1=Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2csnc2C1 | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
CC1=C(C#N)S(=O)(=O)N=C1 | CC1=C(C#N)S(=O)(=O)N=C1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CC=N1 | 156.166 | 35.7248 | 0.19818 | 3 | 0 | 14 | 70.29 |
CNC1=C(SC=C1)C(N)=O | CNc1ccsc1C(N)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.21 | 42.3836 | 0.8887 | 3 | 2 | 18 | 55.12 |
OC1C=CC=CCS1(=O)=O | O=S1(=O)CC=CC=CC1O | false | CC1CCCCCC1(C)C | O=S1(=O)CC=CC=CC1 | 160.194 | 38.0736 | -0.1544 | 3 | 1 | 18 | 54.37 |
CC=C1CN=CN1C(N)=S | CC=C1CN=CN1C(N)=S | true | CCC1CCCC1C(C)C | C=C1CN=CN1 | 155.226 | 45.7404 | 0.4777 | 2 | 1 | 19 | 41.62 |
OCC1NCC=CS1(=O)=O | O=S1(=O)C=CCNC1CO | false | CCC1CCCCC1(C)C | O=S1(=O)C=CCNC1 | 163.198 | 36.9363 | -1.1635 | 4 | 2 | 19 | 66.4 |
CCC(=NNC)S(O)(=O)=O | CCC(=NNC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.202 | 38.3343 | -0.1829 | 4 | 2 | 20 | 78.76 |
|
NN=C1OS(=O)(=O)CC=C1 | NN=C1C=CCS(=O)(=O)O1 | false | CCC1CCCC(C)(C)C1 | N=C1C=CCS(=O)(=O)O1 | 162.17 | 35.6342 | -0.8252 | 5 | 1 | 16 | 81.75 |
CC1CN(C=NO)C(=S)N1 | CC1CN(C=NO)C(=S)N1 | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 159.214 | 42.1802 | -0.0175 | 3 | 2 | 19 | 47.86 |
C=CC(=O)NC(=S)NN=C | C=CC(=O)NC(=S)NN=C | true | CCCC(C)CC(C)CC | 157.198 | 43.6224 | -0.2213 | 3 | 2 | 17 | 53.49 |
|
CC1(C)OC2CC2S1(=O)=O | CC1(C)OC2CC2S1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)COC2CC21 | 162.21 | 36.2768 | 0.3084 | 3 | 0 | 20 | 43.37 |
O=S1(=O)CCC(CC1)C#C | C#CC1CCS(=O)(=O)CC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCCC1 | 158.222 | 40.2108 | 0.4444 | 2 | 0 | 20 | 34.14 |
CNC1CNC(=S)NC1=O | CNC1CNC(=S)NC1=O | true | CCC1CCC(C)CC1C | O=C1CCNC(=S)N1 | 159.214 | 41.5911 | -1.4213 | 3 | 3 | 19 | 53.16 |
NN1CCC2OC2S1(=O)=O | NN1CCC2OC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NCCC2OC21 | 164.186 | 33.0912 | -1.3795 | 4 | 1 | 18 | 75.93 |
CNC(OC)=CS(C)(=O)=O | CNC(=CS(C)(=O)=O)OC | false | CCC(CC)CC(C)(C)C | 165.214 | 38.9955 | -0.3043 | 4 | 1 | 21 | 55.4 |
|
CCC1=NOC(=O)C(Cl)=C1 | CCc1cc(Cl)c(=O)on1 | false | CCC1CCC(C)C(C)C1 | O=c1cccno1 | 159.572 | 37.161 | 1.2506 | 3 | 0 | 16 | 43.1 |
NC1=CC(Cl)=CN1C1CC1 | Nc1cc(Cl)cn1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | c1ccn(C2CC2)c1 | 156.616 | 42.1254 | 2.0586 | 2 | 1 | 19 | 30.95 |
CC1(C)CC(C=O)S1(=O)=O | CC1(C)CC(C=O)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 37.4678 | 0.151 | 3 | 0 | 20 | 51.21 |
S=C1NCC2=NCC=CN12 | S=C1NCC2=NCC=CN12 | true | CC1CCC2CCCCC12 | S=C1NCC2=NCC=CN12 | 153.21 | 43.8817 | 0.1023 | 2 | 1 | 17 | 27.63 |
CCC(=C)S(=O)(=O)N(C)C | C=C(CC)S(=O)(=O)N(C)C | false | CCC(C)C(C)(C)C(C)C | 163.242 | 42.0378 | 0.8015 | 2 | 0 | 23 | 37.38 |
|
OCC1=C2CNCC2=NS1 | OCc1snc2c1CNC2 | false | CCC1CCC2CCCC12 | c1snc2c1CNC2 | 156.21 | 38.5805 | 0.2386 | 4 | 2 | 18 | 45.15 |
C=C1CON=C2SC=NN12 | C=C1CON=C2SC=NN12 | true | CC1CCCC2CCCC12 | C=C1CON=C2SC=NN12 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CC1=CC2=C(Cl)C(Cl)=C1N2 | Cc1cc2[nH]c1c(Cl)c2Cl | false | CC1CC2CC1C(C)C2C | c1cc2ccc1[nH]2 | 174.03 | 44.2417 | 3.22092 | 0 | 1 | 15 | 15.79 |
S=C1NCCC(=CN1)C#C | C#CC1=CNC(=S)NCC1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCCN1 | 152.222 | 45.2694 | 0.3713 | 1 | 2 | 18 | 24.06 |
NCCN1CC=CNC1=S | NCCN1CC=CNC1=S | true | CCCC1CCCCC1C | S=C1NC=CCN1 | 157.242 | 45.5011 | -0.3511 | 2 | 2 | 21 | 41.29 |
CNC(=S)NC1CC(=O)C1 | CNC(=S)NC1CC(=O)C1 | true | CCC(C)CC1CC(C)C1 | O=C1CCC1 | 158.226 | 42.8224 | -0.1882 | 2 | 2 | 20 | 41.13 |
CN(C=N)C1=C(N)SC=C1 | CN(C=N)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.226 | 45.9181 | 1.37357 | 3 | 2 | 19 | 53.11 |
NC=CS(=O)(=O)C1COC1 | NC=CS(=O)(=O)C1COC1 | true | CCCC(C)(C)C1CCC1 | C1COC1 | 163.198 | 36.8542 | -0.7701 | 4 | 1 | 19 | 69.39 |
OC(C=C)C1=C(Cl)C=CN1 | C=CC(O)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 157.6 | 40.9595 | 1.8875 | 1 | 2 | 18 | 36.02 |
CC1=CSN=C1CCC#N | Cc1csnc1CCC#N | false | CCCCC1CCCC1C | c1cnsc1 | 152.222 | 40.785 | 1.9077 | 3 | 0 | 18 | 36.68 |
CC12CN1S(=O)(=O)COC2 | CC12COCS(=O)(=O)N1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)COCC2CN21 | 163.198 | 34.8498 | -0.6218 | 3 | 0 | 19 | 46.38 |
CNC1=C(NC(=N)S1)C=C | C=Cc1[nH]c(=N)sc1NC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 155.226 | 44.1621 | 1.24037 | 3 | 3 | 19 | 51.67 |
O=C1NC2=C(CCCO2)S1 | O=c1[nH]c2c(s1)CCCO2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)CCCO2 | 157.194 | 38.7557 | 0.7614 | 3 | 1 | 17 | 42.09 |
OCC1=CC(=CS1)N1CC1 | OCc1cc(N2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(N2CC2)cs1 | 155.222 | 42.4548 | 1.0604 | 3 | 1 | 19 | 23.24 |
NC(=S)N1CC1C#CCO | NC(=S)N1CC1C#CCO | true | CCCCC1CC1C(C)C | C1CN1 | 156.21 | 42.1412 | -1.0901 | 2 | 2 | 18 | 49.26 |
CC(C)COC1=NSN=N1 | CC(C)COc1nnsn1 | false | CC(C)CCC1CCCC1 | c1nnsn1 | 159.214 | 38.037 | 0.9679 | 5 | 0 | 19 | 47.9 |
CC(=CS(=O)(=O)C=O)C#N | CC(C#N)=CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 159.166 | 35.0403 | 0.01878 | 4 | 0 | 15 | 75 |
|
O=S1(=O)C2CCC1C1OC21 | O=S1(=O)C2CCC1C1OC12 | false | CC1(C)C2CCC1C1CC12 | O=S1(=O)C2CCC1C1OC12 | 160.194 | 34.3908 | -0.2868 | 3 | 0 | 18 | 46.67 |
C=CCNS(=O)(=O)ON=C | C=CCNS(=O)(=O)ON=C | true | CCCCC(C)(C)CCC | 164.186 | 37.7535 | -0.361 | 4 | 1 | 18 | 67.76 |
|
CC1(N)CN(C=O)S1(=O)=O | CC1(N)CN(C=O)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 164.186 | 34.2822 | -1.5369 | 4 | 1 | 18 | 80.47 |
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