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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CS(=O)(=O)N(OC(=NN)C#C)C=O | C#CC(=NN)ON(C=O)S(C)(=O)=O | false | CCC(CC)CC(CC)C(C)(C)C | 205.195 | 44.2872 | -1.7586 | 6 | 1 | 20 | 102.06 |
|
CC12CCC(O1)C1=C(Cl)C(Cl)=C2N1 | CC12CCC(O1)c1[nH]c2c(Cl)c1Cl | false | CC1C(C)C2CC1C1CCC2(C)C1 | c1cc2[nH]c1C1CCC2O1 | 218.083 | 51.2247 | 3.4018 | 1 | 1 | 22 | 25.02 |
CN(C(=S)NCC#N)C1=CNC=C1 | CN(C(=S)NCC#N)c1cc[nH]c1 | false | CCCCC(C)C(C)C1CCCC1 | c1cc[nH]c1 | 194.263 | 55.4094 | 0.84898 | 2 | 2 | 23 | 54.85 |
CC(=O)C(C=O)S(=O)(=O)C=CCO | CC(=O)C(C=O)S(=O)(=O)C=CCO | true | CCCCC(C)(C)C(CC)C(C)C | 206.219 | 45.6786 | -0.9363 | 5 | 1 | 23 | 88.51 |
|
CC1OC2C1C1=C(O)SC=C1C2=C | C=C1c2csc(O)c2C2C(C)OC12 | false | CC1CCC2C(C)C3CC(C)C3C12 | C=C1c2cscc2C2COC12 | 194.255 | 52.0938 | 2.3514 | 3 | 1 | 23 | 29.46 |
CN1SC(C)=C(C(C=O)=CO)C1=N | Cc1sn(C)c(=N)c1C(C=O)=CO | false | CCC(CC)C1C(C)CC(C)C1C | N=c1ccs[nH]1 | 198.247 | 50.5515 | 0.97229 | 5 | 2 | 23 | 66.08 |
C=CC1CC(O1)C1=CS(=O)(=O)CC1 | C=CC1CC(C2=CS(=O)(=O)CC2)O1 | false | CCC1CC(C2CCC(C)(C)C2)C1 | O=S1(=O)C=C(C2CCO2)CC1 | 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 43.37 |
COC1=CC2=C(OC1)SN=C2C=C | C=Cc1nsc2c1C=C(OC)CO2 | false | CCC1CCC2CCC(CC)C2C1 | C1=Cc2cnsc2OC1 | 195.243 | 52.686 | 2.1658 | 4 | 0 | 22 | 31.35 |
CCCC1=C2CNN=CN=C2SN1 | CCCC1=C2CNN=CN=C2SN1 | true | CCCC1CCC2CCCCCC12 | C1=NNCC2=CNSC2=N1 | 196.279 | 56.5904 | 1.237 | 5 | 2 | 25 | 48.78 |
CC1=NOC2CC1CS(=O)(=O)C2=C | C=C1C2CC(CS1(=O)=O)C(C)=NO2 | false | CC1CCC2CC1CC(C)(C)C2C | C=C1C2CC(C=NO2)CS1(=O)=O | 201.247 | 49.0158 | 0.7095 | 4 | 0 | 24 | 55.73 |
ClC1=COC=C1C=NNCC1CN1 | Clc1cocc1C=NNCC1CN1 | false | CC1CCCC1CCCCC1CC1 | C(=NNCC1CN1)c1ccoc1 | 199.641 | 51.1054 | 0.8283 | 4 | 2 | 23 | 59.47 |
CCN(C(C)C#C)S(=O)(=O)C=NO | C#CC(C)N(CC)S(=O)(=O)C=NO | false | CCCC(C)(C)C(CC)C(C)CC | 204.251 | 49.8733 | 0.0773 | 4 | 1 | 25 | 69.97 |
|
OCC1C2CS(=O)(=O)CC1(CO)O2 | O=S1(=O)CC2OC(CO)(C1)C2CO | false | CCC1C2CC(C)(C)CC1(CC)C2 | O=S1(=O)CC2CC(C1)O2 | 208.235 | 43.9194 | -1.8468 | 5 | 2 | 25 | 83.83 |
CCCC(C)OCS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)COC(C)CCC | false | CCCC(C)CCC(C)(C)C(C)C | 206.307 | 54.0558 | 2.0975 | 3 | 0 | 31 | 43.37 |
|
NN=C1CNS(=O)(=O)CC=CC1O | NN=C1CNS(=O)(=O)CC=CC1O | true | CCC1CCC(C)(C)CCCC1C | N=C1CC=CCS(=O)(=O)NC1 | 205.239 | 48.5587 | -1.8488 | 5 | 3 | 24 | 104.78 |
COC1=C(C=CC)C(=CS1)[N+]([O-])=O | CC=Cc1c([N+](=O)[O-])csc1OC | false | CCCC1C(CC)CCC1C(C)C | c1ccsc1 | 199.231 | 52.2334 | 2.698 | 4 | 0 | 22 | 52.37 |
NC1CC2=C(CCC1=C)C(=O)NS2 | C=C1CCc2c(s[nH]c2=O)CC1N | false | CC1CCC2C(C)CCC2CC1C | C=C1CCc2s[nH]c(=O)c2CC1 | 196.275 | 54.0801 | 0.8086 | 3 | 2 | 25 | 58.88 |
CC(C)(CS(N)(=O)=O)N(C=O)C=O | CC(C)(CS(N)(=O)=O)N(C=O)C=O | true | CCC(CC)C(C)(C)CC(C)(C)C | 208.239 | 46.0202 | -1.3317 | 4 | 1 | 25 | 97.54 |
|
C1NCC1C1C2N=C3SC=NN3C12 | C1=NN2C(=NC3C(C4CNC4)C32)S1 | false | C1CC(C2C3CC4CCCC4C32)C1 | C1=NN2C(=NC3C(C4CNC4)C32)S1 | 194.263 | 52.7827 | -0.0655 | 5 | 1 | 23 | 39.99 |
NCC1=C2CC(CNN=C)C2=NS1 | C=NNCC1Cc2c1nsc2CN | false | CCCCC1CC2C(CC)CCC12 | c1snc2c1CC2 | 196.279 | 54.0021 | 0.4467 | 5 | 2 | 25 | 63.3 |
CN1C(=S)N(N)CC11COCC=C1 | CN1C(=S)N(N)CC12C=CCOC2 | false | CC1CC2(CCCCC2)C(C)C1C | S=C1NCC2(C=CCOC2)N1 | 199.279 | 53.9444 | -0.2824 | 3 | 1 | 26 | 41.73 |
CNC1=C2NCC2=C(NC(N)=O)S1 | CNc1sc(NC(N)=O)c2c1NC2 | false | CCC1CC(CC(C)C)C2CCC12 | c1scc2c1CN2 | 198.251 | 54.3985 | 1.2059 | 4 | 4 | 23 | 79.18 |
CC12CC(OC3CCC3N1)S2(=O)=O | CC12CC(OC3CCC3N1)S2(=O)=O | true | CC12CC3CCC3CC(C1)C2(C)C | O=S1(=O)C2CC1OC1CCC1N2 | 203.263 | 46.7605 | -0.002 | 4 | 1 | 26 | 55.4 |
CCC1=CC=C(C1C)C1=CSN=N1 | CCC1=CC=C(c2csnn2)C1C | false | CCC1CCC(C2CCCC2)C1C | C1=CCC(c2csnn2)=C1 | 192.287 | 55.424 | 2.9076 | 3 | 0 | 25 | 25.78 |
CCOC1=NC=C(COCCO)S1 | CCOc1ncc(COCCO)s1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 203.263 | 50.0248 | 1.0507 | 5 | 1 | 26 | 51.58 |
CC=COC1=CC(=CS1)C(=C)C#C | C#CC(=C)c1csc(OC=CC)c1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 190.267 | 57.628 | 3.3069 | 2 | 0 | 23 | 9.23 |
OCC12CNC1C(=C)C1=C2SC=C1 | C=C1c2ccsc2C2(CO)CNC12 | false | CCC12CCC1C(C)C1CCCC12 | C=C1c2ccsc2C2CNC12 | 193.271 | 53.9075 | 0.9768 | 3 | 2 | 24 | 32.26 |
NC1(C2NC1C(=C)C=C2)S(O)(=O)=O | C=C1C=CC2NC1C2(N)S(=O)(=O)O | false | CC1CCC2CC1C2(C)C(C)(C)C | C=C1C=CC2CC1N2 | 202.235 | 47.4587 | -1.0044 | 4 | 3 | 23 | 92.42 |
CCON(C(N)=S)C1(COC1)C=C | C=CC1(N(OCC)C(N)=S)COC1 | false | CCCC(C(C)C)C1(CC)CCC1 | C1COC1 | 202.279 | 53.9974 | 0.4385 | 3 | 1 | 27 | 47.72 |
CC(C)C#CC=CC1=CSC(O)=C1 | CC(C)C#CC=Cc1csc(O)c1 | false | CC(C)CCCCC1CCC(C)C1 | c1ccsc1 | 192.283 | 57.6318 | 3.1263 | 2 | 1 | 25 | 20.23 |
CNN1C(=S)N(C)C(C)C1=COC | CNN1C(=S)N(C)C(C)C1=COC | true | CCCC1C(C)C(C)C(C)C1CC | C=C1CNC(=S)N1 | 201.295 | 55.8137 | 0.5294 | 3 | 1 | 28 | 27.74 |
CC1OC(CC1=O)C1=CC(O)=CS1 | CC1OC(c2cc(O)cs2)CC1=O | false | CC1CCC(C2CC(C)C(C)C2)C1 | O=C1COC(c2cccs2)C1 | 198.243 | 48.8958 | 1.8727 | 4 | 1 | 23 | 46.53 |
CCC(N)C1=CC=C(Cl)C(O1)=NO | CCC(N)c1ccc(Cl)c(=NO)o1 | false | CCC(C)C1CCC(C)C(CC)C1 | N=c1cccco1 | 202.641 | 48.2869 | 1.6327 | 4 | 2 | 24 | 71.75 |
CN=C1CNCC2=CSC=C2NN1 | CN=C1CNCc2cscc2NN1 | false | CCC1CCCC2CCCC2CC1 | N=C1CNCc2cscc2NN1 | 196.279 | 56.1431 | 0.7961 | 4 | 3 | 25 | 48.45 |
ON1C2C3CC2C(C=O)C3NC1=S | O=CC1C2CC3C1NC(=S)N(O)C23 | false | CCC1C2CC(C)C(C)C3C1CC23 | S=C1NC2CC3CC2C3N1 | 198.247 | 48.0862 | -0.2323 | 3 | 2 | 23 | 52.57 |
COCCC1C(N)=CS(=O)(=O)C1=O | COCCC1C(=O)S(=O)(=O)C=C1N | false | CCCCC1C(C)CC(C)(C)C1C | O=C1CC=CS1(=O)=O | 205.235 | 46.1802 | -0.6058 | 5 | 1 | 24 | 86.46 |
CNS(=O)(=O)C(C)CCC=NOC | CNS(=O)(=O)C(C)CCC=NOC | true | CCCCCCC(C)C(C)(C)CC | 208.283 | 52.1765 | 0.3365 | 4 | 1 | 29 | 67.76 |
|
CC1=C(N)C(=O)SN1NC=CC=O | Cc1c(N)c(=O)sn1NC=CC=O | false | CCCCCC1CC(C)C(C)C1C | O=c1cc[nH]s1 | 199.235 | 52.2931 | 0.05652 | 6 | 2 | 22 | 77.12 |
C=C1COC=C2CS(=O)(=O)NC=C12 | C=C1COC=C2CS(=O)(=O)NC=C12 | true | CC1CCCC2CC(C)(C)CCC12 | C=C1COC=C2CS(=O)(=O)NC=C12 | 199.231 | 48.1805 | 0.2736 | 3 | 1 | 22 | 55.4 |
CC1C(C#C)C2=CSC=C2N1C=O | C#CC1c2cscc2N(C=O)C1C | false | CCC1C(C)C(CC)C2CCCC12 | c1scc2c1CCN2 | 191.255 | 53.898 | 1.8298 | 2 | 0 | 22 | 20.31 |
CCN1CC(=O)C1S(=O)(=O)C(N)=N | CCN1CC(=O)C1S(=O)(=O)C(=N)N | false | CCC1CC(C)C1C(C)(C)C(C)C | O=C1CNC1 | 205.239 | 46.8759 | -1.47463 | 5 | 2 | 24 | 104.32 |
ClC1=CNC=C1C1(CCCO1)C#C | C#CC1(c2c[nH]cc2Cl)CCCO1 | false | CCC1(C2CCCC2C)CCCC1 | c1cc(C2CCCO2)c[nH]1 | 195.649 | 51.4997 | 2.307 | 1 | 1 | 23 | 25.02 |
O=S1(=O)OC(=CC#N)C=NNC=C1 | N#CC=C1C=NNC=CS(=O)(=O)O1 | false | CCCC1CCCCCC(C)(C)C1 | C=C1C=NNC=CS(=O)(=O)O1 | 199.191 | 44.4685 | -0.19952 | 6 | 1 | 18 | 91.55 |
CN(C=N)C1=C(O)SC=C1C(C)=O | CC(=O)c1csc(O)c1N(C)C=N | false | CCC(C)C1C(C)CCC1C(C)C | c1ccsc1 | 198.247 | 53.175 | 1.69957 | 4 | 2 | 23 | 64.39 |
CC=C(C)S(=O)(=O)C1=CC=CC1C | CC=C(C)S(=O)(=O)C1=CC=CC1C | true | CCC(C)C(C)(C)C1CCCC1C | C1=CCC=C1 | 198.287 | 54.7378 | 2.4147 | 2 | 0 | 27 | 34.14 |
CC1N(C=O)C(=N)C2=CSC(N)=C12 | CC1c2c(csc2N)C(=N)N1C=O | false | CCC1C(C)C2CCC(C)C2C1C | N=C1NCc2cscc21 | 195.247 | 51.8781 | 1.18867 | 4 | 2 | 22 | 70.18 |
CC(=C)C1C2CC(=C)OC2S1(=O)=O | C=C1CC2C(O1)S(=O)(=O)C2C(=C)C | false | CC1CC2C(C1)C(C)(C)C2C(C)C | C=C1CC2CS(=O)(=O)C2O1 | 200.259 | 49.6418 | 1.2358 | 3 | 0 | 25 | 43.37 |
CCCNCC1(CN1C(N)=S)C=O | CCCNCC1(C=O)CN1C(N)=S | false | CCCCCC1(CC)CC1C(C)C | C1CN1 | 201.295 | 55.4471 | -0.5171 | 3 | 2 | 28 | 58.13 |
CC1C(O)C2=C(O)SC(C)=C2C1=C | C=C1c2c(C)sc(O)c2C(O)C1C | false | CC1CC(C)C2C(C)C(C)C(C)C12 | C=C1CCc2cscc21 | 196.271 | 53.8786 | 2.45842 | 3 | 2 | 25 | 40.46 |
CC1=C(C)C(CO1)NNS(C)(=O)=O | CC1=C(C)C(NNS(C)(=O)=O)CO1 | false | CC1CCC(CCC(C)(C)C)C1C | C1=COCC1 | 206.267 | 49.2292 | -0.2671 | 4 | 2 | 27 | 67.43 |
CNC(=N)C1=C(SC(C=O)=C1)C#N | CNC(=N)c1cc(C=O)sc1C#N | false | CCC1CC(CC)C(C(C)CC)C1 | c1ccsc1 | 193.231 | 50.3099 | 0.97705 | 4 | 2 | 20 | 76.74 |
COCC(C)(O)COC1=NSN=C1 | COCC(C)(O)COc1cnsn1 | false | CCCC(C)(C)CCC1CCCC1 | c1cnsn1 | 204.251 | 47.9038 | 0.3143 | 6 | 1 | 25 | 64.47 |
CC1C(O)CN(CS1(=O)=O)C(N)=N | CC1C(O)CN(C(=N)N)CS1(=O)=O | false | CC(C)C1CC(C)C(C)C(C)(C)C1 | O=S1(=O)CCCNC1 | 207.255 | 47.8757 | -1.68283 | 4 | 3 | 26 | 107.48 |
CNC1(COC1)C(C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)C1(NC)COC1 | false | CCC(C)(C)C(C)C1(CC)CCC1 | C1COC1 | 203.263 | 49.8245 | -0.6312 | 4 | 1 | 26 | 55.4 |
CC=CC(C(=C)C=C)C1=CN=CS1 | C=CC(=C)C(C=CC)c1cncs1 | false | CCCC(C(C)CC)C1CCCC1 | c1cscn1 | 191.299 | 59.006 | 3.545 | 2 | 0 | 26 | 12.89 |
CN=C1SN=CN1CC1=CC=NS1 | CN=c1sncn1Cc1ccns1 | false | CCC1CCCC1CC1CCCC1 | N=c1sncn1Cc1ccns1 | 212.303 | 52.807 | 0.9799 | 6 | 0 | 21 | 43.07 |
CC1OCOC2=CSC(C3CC3)=C12 | CC1OCOc2csc(C3CC3)c21 | false | CC1CCCC2CCC(C3CC3)C12 | c1sc(C2CC2)c2c1OCOC2 | 196.271 | 51.289 | 3.053 | 3 | 0 | 25 | 18.46 |
CONS(=O)(=O)C12NC(C=C1)C2=O | CONS(=O)(=O)C12C=CC(N1)C2=O | false | CCCC(C)(C)C12CCC(C1)C2C | O=C1C2C=CC1N2 | 204.207 | 42.8662 | -1.7258 | 5 | 2 | 21 | 84.5 |
CC#CC(=O)C1=C(C)C(NO)=NS1 | CC#CC(=O)c1snc(NO)c1C | false | CCCC(C)C1CCC(CC)C1C | c1cnsc1 | 196.231 | 50.0407 | 1.45862 | 5 | 2 | 21 | 62.22 |
ClC1=CN2C(=N)C3ON=CC3C2=C1 | N=C1C2ON=CC2c2cc(Cl)cn21 | false | CC1CC2C(C)C3CCCC3C2C1 | N=C1C2ON=CC2c2cccn21 | 195.609 | 48.6727 | 1.44867 | 4 | 1 | 19 | 50.37 |
CC1=CSC2=C1C=CC1NC2C=C1 | Cc1csc2c1C=CC1C=CC2N1 | false | CC1CCC2C3CCC(CCC12)C3 | C1=CC2C=CC(N2)c2sccc21 | 189.283 | 56.8947 | 2.65242 | 2 | 1 | 24 | 12.03 |
S1C=CC(=C1)C#CC1=NC=CC=N1 | C(#Cc1ncccn1)c1ccsc1 | false | C1CCC(CCC2CCCC2)CC1 | C(#Cc1ncccn1)c1ccsc1 | 186.239 | 52.331 | 1.9379 | 3 | 0 | 19 | 25.78 |
NCC1OCC(O)CC1S(N)(=O)=O | NCC1OCC(O)CC1S(N)(=O)=O | true | CCC1CCC(C)CC1C(C)(C)C | C1CCOCC1 | 210.255 | 46.3134 | -2.248 | 5 | 3 | 27 | 115.64 |
CC1=CC2=C(N1)C(C=C)=CS2(=O)=O | C=CC1=CS(=O)(=O)c2cc(C)[nH]c21 | false | CCC1CC(C)(C)C2CC(C)CC12 | O=S1(=O)C=Cc2[nH]ccc21 | 195.243 | 50.8895 | 1.63732 | 2 | 1 | 22 | 49.93 |
CC(C)NC(=S)NCCC(=C)CO | C=C(CO)CCNC(=S)NC(C)C | false | CCC(C)CCCC(C)CC(C)C | 202.323 | 59.7152 | 0.7975 | 2 | 3 | 31 | 44.29 |
|
CC1=CCC2C3CC3CS(=O)(=O)N12 | CC1=CCC2C3CC3CS(=O)(=O)N12 | true | CC1CCC2C3CC3CC(C)(C)C12 | O=S1(=O)CC2CC2C2CC=CN21 | 199.275 | 49.3848 | 0.944 | 2 | 0 | 26 | 37.38 |
CN1C=C(C=O)C(C)(C=O)S1(=O)=O | CN1C=C(C=O)C(C)(C=O)S1(=O)=O | true | CCC1CC(C)C(C)(C)C1(C)CC | O=S1(=O)CC=CN1 | 203.219 | 45.2988 | -0.698 | 4 | 0 | 22 | 71.52 |
CC1CC(=C)C23NNC(=S)NC2C13 | C=C1CC(C)C2C3NC(=S)NNC132 | false | CC1CCC23C(C)CC(C)C2C3C1 | C=C1CCC2C3NC(=S)NNC123 | 195.291 | 54.9351 | 0.3019 | 2 | 3 | 26 | 36.09 |
CC1(N)CN=C2N(NSC2=O)C=C1 | CC1(N)C=CN2NSC(=O)C2=NC1 | false | CC1CCC2CCC(C)(C)CCC12 | O=C1SNN2C=CCCN=C12 | 198.251 | 51.6071 | -0.3754 | 6 | 2 | 23 | 70.72 |
NCC1(CC=CCN1)C1=CSC=C1 | NCC1(c2ccsc2)CC=CCN1 | false | CCC1(C2CCCC2)CCCCC1 | C1=CCC(c2ccsc2)NC1 | 194.303 | 56.8111 | 1.4516 | 3 | 2 | 27 | 38.05 |
NC1=NN=C(CCC#CCC=O)S1 | Nc1nnc(CCC#CCC=O)s1 | false | CCCCCCCC1CCC(C)C1 | c1nncs1 | 195.247 | 51.0994 | 0.6453 | 5 | 1 | 22 | 68.87 |
C=CC1=CC2N(CS2(=O)=O)C1C=O | C=CC1=CC2N(CS2(=O)=O)C1C=O | true | CCC1CC2C(CC2(C)C)C1CC | O=S1(=O)CN2CC=CC21 | 199.231 | 47.5458 | -0.3061 | 4 | 0 | 22 | 54.45 |
COC=CCN1C=C(SC1=N)C=C | C=Cc1cn(CC=COC)c(=N)s1 | false | CCCCCC1CC(CC)CC1C | N=c1[nH]ccs1 | 196.275 | 54.4037 | 1.83217 | 4 | 1 | 25 | 38.01 |
NC(=O)C1CS(=O)(=O)NC(=N)C1O | N=C1NS(=O)(=O)CC(C(N)=O)C1O | false | CC(C)C1CC(C)(C)CC(C)C1C | N=C1CCCS(=O)(=O)N1 | 207.211 | 43.3404 | -2.64093 | 5 | 4 | 22 | 133.34 |
NC1=CSC2=C1C1(O)C(O)CC1N2 | Nc1csc2c1C1(O)C(O)CC1N2 | false | CC1CCC2CC3CC(C)C3(C)C12 | c1cc2c(s1)NC1CCC21 | 198.247 | 50.6627 | 0.0766 | 5 | 4 | 23 | 78.51 |
CCCOC(C#N)C1=CC=C(C)S1 | CCCOC(C#N)c1ccc(C)s1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccsc1 | 195.287 | 53.653 | 3.0478 | 3 | 0 | 26 | 33.02 |
O=CN1CC2NC(=S)NC2CCN1 | O=CN1CC2NC(=S)NC2CCN1 | true | CCC1CCCC2CC(C)CC2C1 | S=C1NC2CCNNCC2N1 | 200.267 | 51.8351 | -1.432 | 3 | 3 | 25 | 56.4 |
CC1CNCC(N)C2=C(O1)SN=C2 | CC1CNCC(N)c2cnsc2O1 | false | CC1CCCC(C)C2CCCC2C1 | c1nsc2c1CCNCCO2 | 199.279 | 52.0021 | 0.5134 | 5 | 2 | 26 | 60.17 |
NCC1=NC2=C(S1)C1(CC2C1)C=C | C=CC12CC(C1)c1nc(CN)sc12 | false | CCC1CC2C3CC(CC)(C3)C2C1 | c1nc2c(s1)C1CC2C1 | 192.287 | 53.8554 | 1.9166 | 3 | 1 | 25 | 38.91 |
NCC#CC=CS(=O)(=O)NCC#C | C#CCNS(=O)(=O)C=CC#CCN | false | CCCCCCC(C)(C)CCCC | 198.247 | 51.7259 | -0.9852 | 3 | 2 | 23 | 72.19 |
|
OS(=O)(=O)CC1CC(=C)C2CCN12 | C=C1CC(CS(=O)(=O)O)N2CCC12 | false | CC1CC(CC(C)(C)C)C2CCC12 | C=C1CCN2CCC12 | 203.263 | 49.0716 | 0.277 | 3 | 1 | 26 | 57.61 |
CN(C1C=NN2CC12)C(=S)NC=C | C=CNC(=S)N(C)C1C=NN2CC12 | false | CCCC(C)C(C)C1CCC2CC21 | C1=NN2CC2C1 | 196.279 | 56.4677 | -0.0116 | 3 | 1 | 25 | 30.64 |
NCC(=C)CCC1CS(=O)(=O)NN1 | C=C(CN)CCC1CS(=O)(=O)NN1 | false | CCC(C)CCC1CCC(C)(C)C1 | O=S1(=O)CCNN1 | 205.283 | 51.2746 | -0.9123 | 4 | 3 | 28 | 84.22 |
O=C1SN=C2CCC=C(ON12)C#N | N#CC1=CCCc2nsc(=O)n2O1 | false | CCC1CCCC2CCC(C)C2C1 | O=c1snc2n1OC=CCC2 | 195.203 | 44.971 | 0.08708 | 6 | 0 | 18 | 67.91 |
CN=CNN1C=NC2=C1C(Cl)=CS2 | CN=CNn1cnc2scc(Cl)c21 | false | CCCCC1CCC2CCC(C)C12 | c1nc2sccc2[nH]1 | 214.681 | 56.3967 | 1.9528 | 4 | 1 | 20 | 42.21 |
C=C1CN2C(NC(=S)NS2(=O)=O)=C1 | C=C1C=C2NC(=S)NS(=O)(=O)N2C1 | false | CC1CC2CC(C)CC(C)(C)C2C1 | C=C1C=C2NC(=S)NS(=O)(=O)N2C1 | 217.275 | 51.7182 | -0.5779 | 3 | 2 | 20 | 61.44 |
OC1=C2OC(NC=N)=C(O)C2=CS1 | N=CNc1oc2c(O)scc2c1O | false | CCCC1CC2C(C)CCC2C1C | c1cc2cscc2o1 | 198.203 | 49.827 | 1.92447 | 5 | 4 | 19 | 89.48 |
O=CC1NCCN2C(=S)NCC=C12 | O=CC1NCCN2C(=S)NCC=C12 | true | CCC1CCCC2C(C)CCCC12 | S=C1NCC=C2CNCCN12 | 197.263 | 53.2444 | -0.7689 | 3 | 2 | 24 | 44.37 |
NCC(N1C=CSC1=N)C(=C)C=C | C=CC(=C)C(CN)n1ccsc1=N | false | CCC(C)C(CC)C1CCCC1C | N=c1[nH]ccs1 | 195.291 | 55.5921 | 1.27107 | 4 | 2 | 26 | 54.8 |
CC1=C2C=CSC2=C2N1NCC2=C | C=C1CNn2c(C)c3ccsc3c21 | false | CC1CCC2C(C)C3CCCC3C12 | C=C1CNn2cc3ccsc3c21 | 190.271 | 57.8137 | 2.58152 | 3 | 1 | 23 | 16.96 |
ON1CS(=O)(=O)OC(=C)C=CC1=N | C=C1C=CC(=N)N(O)CS(=O)(=O)O1 | false | CC1CCC(C)C(C)CC(C)(C)C1 | C=C1C=CC(=N)NCS(=O)(=O)O1 | 204.207 | 44.504 | 0.04227 | 5 | 2 | 21 | 90.69 |
CC(C)N1NCCCC(=C)S1(=O)=O | C=C1CCCNN(C(C)C)S1(=O)=O | false | CC(C)C1CCCCC(C)C1(C)C | C=C1CCCNNS1(=O)=O | 204.295 | 52.2715 | 0.8387 | 3 | 1 | 29 | 49.41 |
CC1ON2C(O1)=C(Cl)C(O)=C2C=C | C=Cc1c(O)c(Cl)c2n1OC(C)O2 | false | CCC1C(C)C(C)C2CC(C)CC12 | c1cc2n(c1)OCO2 | 201.609 | 47.8678 | 1.6571 | 4 | 1 | 21 | 43.62 |
CC1CC2NC(=S)N(C)N=CC12N | CC1CC2NC(=S)N(C)N=CC12N | true | CC1CCC2(C)C(C)CC2CC1C | S=C1NN=CC2CCC2N1 | 198.295 | 56.4761 | -0.102 | 3 | 2 | 27 | 53.65 |
CCNC1=C(Cl)C2=NOCCN2O1 | CCNC1=C(Cl)C2=NOCCN2O1 | true | CCCC1CC2CCCCC2C1C | C1=CC2=NOCCN2O1 | 203.629 | 47.7337 | 0.5947 | 5 | 1 | 23 | 46.09 |
NC(CC1CCC1)C1=C(N)N=CS1 | Nc1ncsc1C(N)CC1CCC1 | false | CC1CCCC1C(C)CC1CCC1 | c1ncc(CCC2CCC2)s1 | 197.307 | 55.4128 | 1.9153 | 4 | 2 | 28 | 64.93 |
CCC1=CCN(N=CC#N)C(=S)N1 | CCC1=CCN(N=CC#N)C(=S)N1 | true | CCCCC1CCC(CC)CC1C | S=C1NC=CCN1 | 194.263 | 54.9187 | 0.97978 | 3 | 1 | 23 | 51.42 |
OCC1NC2C3CC1NC3S2(=O)=O | O=S1(=O)C2NC(CO)C3CC2C1N3 | false | CCC1CC2C3CC1CC3C2(C)C | O=S1(=O)C2NCC3CC2C1N3 | 204.251 | 45.536 | -1.9908 | 5 | 3 | 25 | 78.43 |
C1CN2C(SC3=C2C2NC2CO3)=N1 | C1CN2C(=N1)SC1=C2C2NC2CO1 | false | C1CC2CC3CCC4CC4C3C2C1 | C1CN2C(=N1)SC1=C2C2NC2CO1 | 195.247 | 50.2887 | -0.0555 | 5 | 1 | 22 | 46.77 |
C#CC1CC1C1=NC(=CS1)C1CC1 | C#CC1CC1c1nc(C2CC2)cs1 | false | CCC1CC1C1CCC(C2CC2)C1 | c1sc(C2CC2)nc1C1CC1 | 189.283 | 53.77 | 2.7572 | 2 | 0 | 24 | 12.89 |
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