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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=C(Cl)C(=O)N(OC2CC2)C=C1 | O=c1c(Cl)c(Cl)ccn1OC1CC1 | false | CC1CCC(CC2CC2)C(C)C1C | O=c1ccccn1OC1CC1 | 220.055 | 50.324 | 1.7461 | 3 | 0 | 20 | 31.23 |
O=S1(=O)CCNC2C1OC=C2C#C | C#CC1=COC2C1NCCS2(=O)=O | false | CCC1CCC2C1CCCC2(C)C | O=S1(=O)CCNC2C=COC21 | 199.231 | 47.3665 | -0.7536 | 4 | 1 | 22 | 55.4 |
CC1(O)C(C#N)C1C1COS1(=O)=O | CC1(O)C(C#N)C1C1COS1(=O)=O | true | CCC1C(C2CCC2(C)C)C1(C)C | O=S1(=O)OCC1C1CC1 | 203.219 | 41.8766 | -0.76442 | 5 | 1 | 22 | 87.39 |
CS(=O)(=O)C1=CC2=C(CNN2)C1=N | CS(=O)(=O)C1=CC2=C(CNN2)C1=N | true | CC1C2CCCC2CC1C(C)(C)C | N=C1C=CC2=C1CNN2 | 199.235 | 48.8179 | -0.68983 | 5 | 3 | 22 | 82.05 |
NC1=NC2=C(NC(CC=O)CC2)S1 | Nc1nc2c(s1)NC(CC=O)CC2 | false | CCCC1CCC2CC(C)CC2C1 | c1nc2c(s1)NCCC2 | 197.263 | 52.9391 | 1.041 | 5 | 2 | 24 | 68.01 |
CC1(CC2=NSC(=N)N2C1=O)C=O | CC1(C=O)Cc2nsc(=N)n2C1=O | false | CCC1(C)CC2CCC(C)C2C1C | N=c1snc2n1C(=O)CC2 | 197.219 | 44.4602 | -0.17443 | 6 | 1 | 20 | 75.81 |
NN=C1NC=C(NC2=CSC=C2)O1 | NN=c1[nH]cc(Nc2ccsc2)o1 | false | CCC1CCC(CC2CCCC2)C1 | N=c1[nH]cc(Nc2ccsc2)o1 | 196.235 | 50.4108 | 1.1872 | 5 | 3 | 21 | 79.34 |
CC1=CC2(C)CC3C1C2N3C(N)=S | CC1=CC2(C)CC3C1C2N3C(N)=S | true | CC(C)C1C2CC3(C)CC(C)C2C13 | C1=CC2C3CC1C2N3 | 194.303 | 56.1714 | 1.2689 | 1 | 1 | 27 | 29.26 |
CN1C=C(Cl)C(CC(C=O)C#C)=C1 | C#CC(C=O)Cc1cn(C)cc1Cl | false | CCC(CC)CC1CC(C)CC1C | c1cc[nH]c1 | 195.649 | 52.514 | 1.6693 | 2 | 0 | 23 | 22 |
CN1NCC(N(C)C1=S)C(C)(C)N | CN1NCC(C(C)(C)N)N(C)C1=S | false | CC1CCC(C(C)(C)C)C(C)C1C | S=C1NCCNN1 | 202.327 | 58.1811 | -0.241 | 3 | 2 | 31 | 44.53 |
CC12CC(NC(=S)N1)C=CCC=C2 | CC12C=CCC=CC(C1)NC(=S)N2 | false | CC1CC2CCCCCC(C)(C1)C2 | S=C1NC2C=CCC=CC(C2)N1 | 194.303 | 58.5764 | 1.4976 | 1 | 2 | 27 | 24.06 |
CC(O)C(N(C)N=C)C1=CC=CS1 | C=NN(C)C(c1cccs1)C(C)O | false | CCC(C)C(C(C)C)C1CCCC1 | c1ccsc1 | 198.291 | 56.0528 | 1.7174 | 4 | 1 | 27 | 35.83 |
OC=CC1=C2NCC(=N)NC2=CS1 | N=C1CNc2c(csc2C=CO)N1 | false | CCCC1CCC2CC(C)CCC12 | N=C1CNc2cscc2N1 | 195.247 | 55.8209 | 2.09147 | 4 | 4 | 22 | 68.14 |
OC1(CCN(C1)C=N)C1=CSC=C1 | N=CN1CCC(O)(c2ccsc2)C1 | false | CCC1CCC(C)(C2CCCC2)C1 | c1cc(C2CCNC2)cs1 | 196.275 | 53.1895 | 1.24847 | 3 | 2 | 25 | 47.32 |
CCC1=CSC2=C1N1ON=NC1=N2 | CCc1csc2nc3nnon3c12 | false | CCC1CCC2CC3CCCC3C12 | c1cc2c(nc3nnon32)s1 | 194.219 | 47.809 | 1.4944 | 6 | 0 | 19 | 56.22 |
CC1=C(NC(N)=S)C=CC1C(N)=O | CC1=C(NC(N)=S)C=CC1C(N)=O | true | CC(C)CC1CCC(C(C)C)C1C | C1=CCC=C1 | 197.263 | 54.4455 | -0.2351 | 2 | 3 | 24 | 81.14 |
NC(=S)NC(C#N)C1(CO1)C1CO1 | N#CC(NC(N)=S)C1(C2CO2)CO1 | false | CCC(CC(C)C)C1(C2CC2)CC1 | C1OC1C1CO1 | 199.235 | 47.7451 | -1.12042 | 4 | 2 | 22 | 86.9 |
OC1=CN2CCCCC(=C)C2=C1Cl | C=C1CCCCn2cc(O)c(Cl)c21 | false | CC1CC2CCCCC(C)C2C1C | C=C1CCCCn2cccc21 | 197.665 | 53.9918 | 3.0442 | 2 | 1 | 25 | 25.16 |
N#CCN1CC1C#CC1=NC=NS1 | N#CCN1CC1C#Cc1ncns1 | false | CCCC1CC1CCC1CCCC1 | C(#CC1CN1)c1ncns1 | 190.231 | 47.761 | 0.09738 | 5 | 0 | 19 | 52.58 |
OCC12CC(CC1=O)CNS2(=O)=O | O=C1CC2CNS(=O)(=O)C1(CO)C2 | false | CCC12CC(CCC1(C)C)CC2C | O=C1CC2CNS(=O)(=O)C1C2 | 205.235 | 44.4703 | -1.3704 | 4 | 2 | 24 | 83.47 |
C=CC12CC(OC1=O)S(=O)(=O)CC2 | C=CC12CCS(=O)(=O)C(C1)OC2=O | false | CCC12CCC(C)(C)C(CC1C)C2 | O=C1OC2CC1CCS2(=O)=O | 202.231 | 45.5308 | 0.2503 | 4 | 0 | 23 | 60.44 |
CCC(C)C1=NNC(=S)N(C1)N=C | C=NN1CC(C(C)CC)=NNC1=S | false | CCC(C)C1CCC(C)C(CC)C1 | S=C1NCC=NN1 | 198.295 | 58.8787 | 1.1942 | 3 | 1 | 27 | 39.99 |
CC=CC1=C(O)C2=C(O)SC=C2O1 | CC=Cc1oc2csc(O)c2c1O | false | CCCC1CC2CCC(C)C2C1C | c1cc2cscc2o1 | 196.227 | 52.1286 | 2.9386 | 4 | 2 | 21 | 53.6 |
C1CNCC2C(NC1)C1=CSN=C21 | c1snc2c1C1NCCCNCC21 | false | C1CCCC2C(CC1)C1CCCC21 | c1snc2c1C1NCCCNCC21 | 195.291 | 53.0854 | 0.8643 | 4 | 2 | 26 | 36.95 |
CNS(=O)(=O)C1=C(NC=C1Cl)C#N | CNS(=O)(=O)c1c(Cl)c[nH]c1C#N | false | CCC1CCC(C)C1C(C)(C)CC | c1cc[nH]c1 | 219.653 | 46.7632 | 0.44788 | 3 | 2 | 19 | 85.75 |
CCN1C(=S)N(C)C2=C(O)NN=C12 | CCn1c(=S)n(C)c2c(O)[nH]nc21 | false | CCC1C(C)C(C)C2C(C)CCC12 | S=c1[nH]c2c[nH]nc2[nH]1 | 198.251 | 51.2275 | 1.15789 | 5 | 2 | 23 | 58.77 |
CC1=CN=NC(CC2=CSN=C2)=N1 | Cc1cnnc(Cc2cnsc2)n1 | false | CC1CCCC(CC2CCCC2)C1 | c1cnc(Cc2cnsc2)nn1 | 192.247 | 49.484 | 1.22732 | 5 | 0 | 21 | 51.56 |
O=S1(=O)CON2C=C3COCC3=C12 | O=S1(=O)COn2cc3c(c21)COC3 | false | CC1(C)CCC2CC3CCCC3C21 | O=S1(=O)COn2cc3c(c21)COC3 | 201.203 | 41.5578 | -0.3083 | 5 | 0 | 20 | 57.53 |
CN=C(N)CN(C=C)S(=O)(=O)CO | C=CN(CC(N)=NC)S(=O)(=O)CO | false | CCC(C)CC(CC)C(C)(C)CC | 207.255 | 50.455 | -1.3015 | 4 | 2 | 26 | 95.99 |
|
C=CS(=O)(=O)NC(=NCC#N)C#C | C#CC(=NCC#N)NS(=O)(=O)C=C | false | CCCCC(CC)CC(C)(C)CC | 197.219 | 49.0005 | -0.39542 | 4 | 1 | 20 | 82.32 |
|
CCC1CS(=O)(=O)CC=CCC=C1 | CCC1C=CCC=CCS(=O)(=O)C1 | false | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)CC=CCC=CCC1 | 200.303 | 55.3318 | 1.9435 | 2 | 0 | 29 | 34.14 |
CC1=CC(=C)OC(=NS1(=O)=O)C#N | C=C1C=C(C)S(=O)(=O)N=C(C#N)O1 | false | CCC1CC(C)CC(C)C(C)(C)C1 | C=C1C=CS(=O)(=O)N=CO1 | 198.203 | 45.9498 | 0.68598 | 4 | 0 | 19 | 79.52 |
CC(NCC1=C(SC=N1)C=O)C=O | CC(C=O)NCc1ncsc1C=O | false | CCC(C)CCC1CCCC1CC | c1cscn1 | 198.247 | 49.8672 | 0.6326 | 5 | 1 | 23 | 59.06 |
C=CC1=CSC2=C1OC(C=O)=CN2 | C=Cc1csc2c1OC(C=O)=CN2 | false | CCC1CCC2CCC(CC)C2C1 | C1=COc2ccsc2N1 | 193.227 | 52.8077 | 2.2357 | 4 | 1 | 20 | 38.33 |
CC1(C)C(O)C1C1CC(O)S1(=O)=O | CC1(C)C(O)C1C1CC(O)S1(=O)=O | true | CC1CC(C2C(C)C2(C)C)C1(C)C | O=S1(=O)CCC1C1CC1 | 206.263 | 46.6094 | -0.4912 | 4 | 2 | 27 | 74.6 |
CC12CNC1CC1=CSC=C1NC2 | CC12CNc3cscc3CC1NC2 | false | CC12CCC3CCCC3CC1CC2 | c1scc2c1CC1NCC1CN2 | 194.303 | 56.4104 | 1.6942 | 3 | 2 | 27 | 24.06 |
O=S1(=O)COC(C1)C1=NNCCC1 | O=S1(=O)COC(C2=NNCCC2)C1 | false | CC1(C)CCC(C2CCCCC2)C1 | O=S1(=O)COC(C2=NNCCC2)C1 | 204.251 | 48.1985 | -0.5031 | 5 | 1 | 25 | 67.76 |
OS(=O)(=O)C1OCC2(CC2)C2NC12 | O=S(=O)(O)C1OCC2(CC2)C2NC21 | false | CC(C)(C)C1CCC2(CC2)C2CC12 | C1OCC2(CC2)C2NC12 | 205.235 | 43.6673 | -0.6489 | 4 | 2 | 24 | 85.54 |
CC12CC1C1CC1OCS(=O)(=O)N2 | CC12CC1C1CC1OCS(=O)(=O)N2 | true | CC1(C)CCC2CC2C2CC2(C)C1 | O=S1(=O)COC2CC2C2CC2N1 | 203.263 | 46.4145 | 0.0606 | 3 | 1 | 26 | 55.4 |
CC1=NN2CC3=C(C(C)=NS3)C2=N1 | Cc1nc2n(n1)Cc1snc(C)c1-2 | false | CC1CC2CC3CCC(C)C3C2C1 | c1nc2n(n1)Cc1sncc1-2 | 192.247 | 49.706 | 1.38014 | 5 | 0 | 21 | 43.6 |
NC=CC1=NC(=O)C(=O)S(=O)(=O)N1 | NC=CC1=NC(=O)C(=O)S(=O)(=O)N1 | true | CCCC1CC(C)C(C)C(C)(C)C1 | O=C1N=CNS(=O)(=O)C1=O | 203.179 | 42.8319 | -2.1565 | 5 | 2 | 18 | 118.69 |
NN1C=C(Cl)C(NCC(=C)CO)=C1 | C=C(CO)CNc1cn(N)cc1Cl | false | CCC(C)CCC1CC(C)CC1C | c1cc[nH]c1 | 201.657 | 54.3079 | 0.8157 | 4 | 3 | 25 | 63.21 |
CC1=NN=C(S1)C1=CC(O)=C(O)S1 | Cc1nnc(-c2cc(O)c(O)s2)s1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | c1csc(-c2nncs2)c1 | 214.271 | 51.2886 | 1.98622 | 6 | 2 | 19 | 66.24 |
CCC1CON=C1NC(=S)N(C)N | CCC1CON=C1NC(=S)N(C)N | true | CCC1CCCC1CC(C)C(C)C | C1=NOCC1 | 202.283 | 54.8521 | 0.0363 | 4 | 2 | 27 | 62.88 |
COCC=C(CO)C1=C(O)SN=C1 | COCC=C(CO)c1cnsc1O | false | CCCCC(CC)C1CCCC1C | c1cnsc1 | 201.247 | 50.7176 | 0.8708 | 5 | 2 | 24 | 62.58 |
NN1C=CC(Cl)=C1CC(CO)CO | Nn1ccc(Cl)c1CC(CO)CO | false | CCC(CC)CC1C(C)CCC1C | c1cc[nH]c1 | 204.657 | 50.958 | -0.0014 | 4 | 3 | 26 | 71.41 |
CC(O)C(C)(O)CC1=NNC(=N)S1 | CC(O)C(C)(O)Cc1n[nH]c(=N)s1 | false | CC1CCC(CC(C)(C)C(C)C)C1 | N=c1[nH]ncs1 | 203.267 | 48.328 | -0.37503 | 5 | 4 | 26 | 92.99 |
CCC1N=CNC2=NC=C(Cl)C=C12 | CCC1N=CNc2ncc(Cl)cc21 | false | CCC1CCCC2CCC(C)CC12 | C1=NCc2cccnc2N1 | 195.653 | 54.3937 | 2.6399 | 3 | 1 | 23 | 37.28 |
C=CNC(=S)NC=CC1COC=C1 | C=CNC(=S)NC=CC1C=COC1 | false | CCCC(C)CCCC1CCCC1 | C1=COCC1 | 196.275 | 56.7884 | 1.2678 | 2 | 2 | 25 | 33.29 |
OC1C=C(COC2=C1SC=N2)C#N | N#CC1=CC(O)c2scnc2OC1 | false | CCC1CCC2CCCC2C(C)C1 | C1=CCc2scnc2OC1 | 194.215 | 46.2648 | 1.01888 | 5 | 1 | 19 | 66.14 |
O=C1CC2NC2C(=C1)C1=CSC=C1 | O=C1C=C(c2ccsc2)C2NC2C1 | false | CC1CC2CC2C(C2CCCC2)C1 | O=C1C=C(c2ccsc2)C2NC2C1 | 191.255 | 52.6317 | 1.4447 | 3 | 1 | 22 | 39.01 |
CCCS(=O)(=O)NCC=CNC=O | CCCS(=O)(=O)NCC=CNC=O | true | CCCCCCCC(C)(C)CCC | 206.267 | 50.4202 | -0.4245 | 3 | 2 | 27 | 75.27 |
|
CNN1C(C#N)C(CO)CS1(=O)=O | CNN1C(C#N)C(CO)CS1(=O)=O | true | CCC1CC(C)(C)C(CC)C1CC | O=S1(=O)CCCN1 | 205.239 | 44.6623 | -1.73312 | 5 | 2 | 24 | 93.43 |
NC1C2C1C1C3CC2C3NS1(=O)=O | NC1C2C3CC4C3NS(=O)(=O)C4C12 | false | CC1C2C3CC4C3CC(C)(C)C4C12 | O=S1(=O)NC2C3CC2C1C1CC31 | 200.263 | 46.1839 | -1.1204 | 3 | 2 | 25 | 72.19 |
CN=CNC1C=CC2=C1SC=C2O | CN=CNC1C=Cc2c(O)csc21 | false | CCCCC1CCC2C(C)CCC12 | C1=Cc2ccsc2C1 | 194.259 | 55.3105 | 1.7693 | 3 | 2 | 23 | 44.62 |
NC1=C(O)SC2=C1C1CN1C=NC2 | Nc1c(O)sc2c1C1CN1C=NC2 | false | CC1CC2CCCC3CC3C2C1C | C1=NCc2sccc2C2CN12 | 195.247 | 52.0392 | 0.9345 | 5 | 2 | 22 | 61.62 |
CC1NC2C(NCS2(=O)=O)C2NC12 | CC1NC2C(NCS2(=O)=O)C2NC12 | true | CC1CC2C(CCC2(C)C)C2CC12 | O=S1(=O)CNC2C3NC3CNC21 | 203.267 | 47.8079 | -2.0113 | 5 | 3 | 26 | 80.14 |
CC1(N)COC2CC2C2=NSC=C12 | CC1(N)COC2CC2c2nscc21 | false | CC1(C)CCC2CC2C2CCCC21 | c1snc2c1CCOC1CC21 | 196.275 | 50.7514 | 1.2031 | 4 | 1 | 25 | 48.14 |
CC(N)CC(C)(N)C1=CC(Cl)=CN1 | CC(N)CC(C)(N)c1cc(Cl)c[nH]1 | false | CC(C)CC(C)(C)C1CCC(C)C1 | c1cc[nH]c1 | 201.701 | 55.6085 | 1.5793 | 2 | 3 | 29 | 67.83 |
NC1=C(Cl)C=C2NCC=C(C=O)N12 | Nc1c(Cl)cc2n1C(C=O)=CCN2 | false | CCC1CCCC2CC(C)C(C)C12 | C1=Cn2cccc2NC1 | 197.625 | 52.6811 | 1.189 | 4 | 2 | 21 | 60.05 |
CCN1C=C(SC1=N)C1=NSN=C1 | CCn1cc(-c2cnsn2)sc1=N | false | CCC1CC(C2CCCC2)CC1C | N=c1[nH]cc(-c2cnsn2)s1 | 212.303 | 52.7407 | 1.56747 | 6 | 1 | 21 | 54.56 |
O=S(=O)(OC1CNC1)C1=CNC=N1 | O=S(=O)(OC1CNC1)c1c[nH]cn1 | false | CC(C)(CC1CCC1)C1CCCC1 | O=S(=O)(OC1CNC1)c1c[nH]cn1 | 203.223 | 43.5162 | -0.9132 | 5 | 2 | 22 | 84.08 |
CC(N)CC1NC(=S)N2C(C)C12C | CC(N)CC1NC(=S)N2C(C)C12C | true | CC(C)CC1CC(C)C2C(C)C12C | S=C1NCC2CN12 | 199.323 | 57.4941 | 0.4432 | 2 | 2 | 30 | 41.06 |
CC12CNC(=S)N1C(=S)NCC2=C | C=C1CNC(=S)N2C(=S)NCC12C | false | CC1CCC(C)C2(C)CCC(C)C12 | C=C1CNC(=S)N2C(=S)NCC12 | 213.331 | 60.5854 | 0.3795 | 2 | 2 | 24 | 27.3 |
NC1CN(C=C)S(=O)(=O)CC11CN1 | C=CN1CC(N)C2(CN2)CS1(=O)=O | false | CCC1CC(C)C2(CC2)CC1(C)C | O=S1(=O)CC2(CCN1)CN2 | 203.267 | 49.3989 | -1.5554 | 4 | 2 | 26 | 85.34 |
CN1C2=NCC=CC2C2=C1SC=C2 | CN1C2=NCC=CC2c2ccsc21 | false | CC1C2CCCCC2C2CCCC12 | C1=CC2C(=NC1)Nc1sccc12 | 190.271 | 56.905 | 2.2498 | 3 | 0 | 23 | 15.6 |
OC1C=C(CC11CCS1(=O)=O)C=C | C=CC1=CC(O)C2(CCS2(=O)=O)C1 | false | CCC1CC(C)C2(CCC2(C)C)C1 | O=S1(=O)CCC12CC=CC2 | 200.259 | 50.0386 | 0.4207 | 3 | 1 | 25 | 54.37 |
COC1C2CC(C)C3=C(SC=N3)C12 | COC1C2CC(C)c3ncsc3C21 | false | CCC1C2CC(C)C3CCCC3C12 | c1nc2c(s1)C1CC1CC2 | 195.287 | 52.174 | 2.3787 | 3 | 0 | 26 | 22.12 |
CN1N=C(C)S(=O)(=O)CNCC1=O | CC1=NN(C)C(=O)CNCS1(=O)=O | false | CC1CCCC(C)(C)C(C)CC1C | O=C1CNCS(=O)(=O)C=NN1 | 205.239 | 47.6685 | -1.2463 | 5 | 1 | 24 | 78.84 |
CN=C1NC(C)=CC1C1=NC=CS1 | CN=C1NC(C)=CC1c1nccs1 | false | CCC1CC(C)CC1C1CCCC1 | N=C1NC=CC1c1nccs1 | 193.275 | 55.1067 | 1.762 | 3 | 1 | 24 | 37.28 |
OCC12CC3=C(N=NS3)C1NN=C2 | OCC12C=NNC1c1nnsc1C2 | false | CCC12CCCC1C1CCCC1C2 | C1=NNC2c3nnsc3CC12 | 196.235 | 47.5005 | -0.297 | 6 | 2 | 21 | 70.4 |
CC1ON=COC1C1=NC(O)=CS1 | CC1ON=COC1c1nc(O)cs1 | false | CC1CCC(C2CCCCC2C)C1 | C1=NOCC(c2nccs2)O1 | 200.219 | 46.6438 | 1.2684 | 6 | 1 | 21 | 63.94 |
CC(CCNNC(C)=O)NC(N)=S | CC(=O)NNCCC(C)NC(N)=S | false | CC(C)CCCCC(C)CC(C)C | 204.299 | 55.8195 | -0.7611 | 3 | 4 | 29 | 79.18 |
|
CC1CC(C)C2=NSC=C2C1CO | CC1CC(C)C(CO)c2csnc21 | false | CCC1C(C)CC(C)C2CCCC12 | c1snc2c1CCCC2 | 197.303 | 54.1368 | 2.3623 | 3 | 1 | 28 | 33.12 |
CCC1=C(C)SC2=C1C(ON2)=NN | CCc1c(C)sc2[nH]oc(=NN)c12 | false | CCC1CCC2CC(C)C(CC)C12 | N=c1o[nH]c2sccc12 | 197.263 | 52.3071 | 1.46762 | 4 | 2 | 24 | 67.31 |
NC1=C2CCNC(C(O)=O)C2=NS1 | Nc1snc2c1CCNC2C(=O)O | false | CC(C)C1CCCC2C(C)CCC12 | c1snc2c1CCNC2 | 199.235 | 48.6099 | -0.0033 | 5 | 3 | 22 | 88.24 |
CC1NC(=S)N2N=NC=C2OC=C1 | CC1C=COc2cnnn2C(=S)N1 | false | CC1CCCC2CCCC2C(C)C1 | S=C1NCC=COc2cnnn21 | 196.235 | 50.3837 | 0.2953 | 5 | 1 | 21 | 51.97 |
CC(C)ON1SN=C2CC(=O)N=C12 | CC(C)ON1SN=C2CC(=O)N=C21 | false | CC(C)CC1CCC2CC(C)CC12 | O=C1CC2=NSNC2=N1 | 199.235 | 50.145 | 0.975 | 5 | 0 | 22 | 54.26 |
CCC1(CN1)C(C)NC(=S)NC=C | C=CNC(=S)NC(C)C1(CC)CN1 | false | CCCC(C)CC(C)C1(CC)CC1 | C1CN1 | 199.323 | 59.5531 | 0.7345 | 2 | 3 | 30 | 46 |
CC(N)(CCCNC(N)=S)C(N)=O | CC(N)(CCCNC(N)=S)C(N)=O | true | CC(C)CCCCC(C)(C)C(C)C | 204.299 | 55.8089 | -1.1975 | 3 | 4 | 29 | 107.16 |
|
NS(=O)(=O)C1(CO1)C(NC=N)C#N | N#CC(NC=N)C1(S(N)(=O)=O)CO1 | false | CCCC(CC)C1(C(C)(C)C)CC1 | C1CO1 | 204.211 | 43.1106 | -1.90975 | 5 | 3 | 21 | 132.36 |
NC1=CC(CC#N)=C2OC(=O)SN12 | N#CCc1cc(N)n2sc(=O)oc12 | false | CCCC1CC(C)C2CC(C)CC12 | O=c1oc2cccn2s1 | 195.203 | 47.5394 | 0.60228 | 6 | 1 | 18 | 84.43 |
CC1=COC(O1)=NN=C1SNC=C1 | Cc1coc(=NN=c2cc[nH]s2)o1 | false | CC1CCC(CCC2CCCC2)C1 | c1cc(=NN=c2occo2)s[nH]1 | 197.219 | 45.5067 | 0.98722 | 5 | 1 | 20 | 66.79 |
CC=CC(C)C(C)C#CS(O)(=O)=O | CC=CC(C)C(C)C#CS(=O)(=O)O | false | CCCC(C)C(C)CCC(C)(C)C | 202.275 | 52.4666 | 1.6834 | 2 | 1 | 27 | 54.37 |
|
CNCC1CC1NS(=O)(=O)CNC | CNCC1CC1NS(=O)(=O)CNC | true | CCCC1CC1CC(C)(C)CCC | C1CC1 | 207.299 | 51.8039 | -1.3094 | 4 | 3 | 30 | 70.23 |
COC1COC2=CSC(=N)N2C1C | COC1COc2csc(=N)n2C1C | false | CCC1CCC2CCC(C)C2C1C | N=c1scc2n1CCCO2 | 200.263 | 49.1667 | 0.99747 | 5 | 1 | 25 | 47.24 |
CC=CN(C(C)=C)C(=S)NC(C)C | C=C(C)N(C=CC)C(=S)NC(C)C | false | CCCC(C(C)C)C(C)CC(C)C | 198.335 | 62.3367 | 2.6385 | 1 | 1 | 31 | 15.27 |
|
CN(CCC#C)C1=C(O)SC(N)=N1 | C#CCCN(C)c1nc(N)sc1O | false | CCCCC(C)C1CC(C)CC1C | c1cscn1 | 197.263 | 54.9112 | 0.8904 | 5 | 2 | 24 | 62.38 |
CC1NC(=N)CCN=C2SNC1=C2 | CC1NC(=N)CCN=C2C=C1NS2 | false | CC1CCCC2CCC(C2)C(C)C1 | N=C1CCN=C2C=C(CN1)NS2 | 196.279 | 56.0531 | 0.87927 | 4 | 3 | 25 | 60.27 |
CC1(C)CC11CN(C2CC2)C(=S)N1 | CC1(C)CC12CN(C1CC1)C(=S)N2 | false | CC1CC2(CC1C1CC1)CC2(C)C | S=C1NC2(CC2)CN1C1CC1 | 196.319 | 56.5907 | 1.5076 | 1 | 1 | 29 | 15.27 |
CC1C2NC(=O)CNC12S(N)(=O)=O | CC1C2NC(=O)CNC12S(N)(=O)=O | true | CC1CCC2(C(C)(C)C)C(C)C2C1 | O=C1CNC2CC2N1 | 205.239 | 44.9356 | -2.2911 | 4 | 3 | 24 | 101.29 |
CNC(COC)C1=C(N)N=C(N)S1 | CNC(COC)c1sc(N)nc1N | false | CCCC(CC)C1CC(C)CC1C | c1cscn1 | 202.283 | 54.6155 | 0.2144 | 6 | 3 | 27 | 86.19 |
CC1(N)CN(O)C(=S)NC11CC1N | CC1(N)CN(O)C(=S)NC12CC2N | false | CC1CC(C)(C)C2(CC1C)CC2C | S=C1NCCC2(CC2)N1 | 202.283 | 52.142 | -1.2471 | 4 | 4 | 27 | 87.54 |
CN1C(=NC=C1S(C)(=O)=O)C(O)=O | Cn1c(S(C)(=O)=O)cnc1C(=O)O | false | CC(C)C1CCC(C(C)(C)C)C1C | c1c[nH]cn1 | 204.207 | 43.2771 | -0.4782 | 5 | 1 | 21 | 89.26 |
CC(CN=C(C)N)N1CS(=O)(=O)C1 | CC(N)=NCC(C)N1CS(=O)(=O)C1 | false | CC(C)CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 205.283 | 52.1182 | -0.6026 | 4 | 1 | 28 | 75.76 |
CCC12CC(CS1(=O)=O)C2C(N)=O | CCC12CC(CS1(=O)=O)C2C(N)=O | true | CCC12CC(CC1(C)C)C2C(C)C | O=S1(=O)CC2CC1C2 | 203.263 | 47.6002 | -0.315 | 3 | 1 | 26 | 77.23 |
O=S1(=O)C2COC2CC2=C1N=NN2 | O=S1(=O)c2nn[nH]c2CC2OCC21 | false | CC1(C)C2CCCC2CC2CCC21 | O=S1(=O)c2nn[nH]c2CC2OCC21 | 201.207 | 40.8005 | -1.0981 | 5 | 1 | 20 | 84.94 |
CC1(C=CCOC=CS1(=O)=O)C#C | C#CC1(C)C=CCOC=CS1(=O)=O | false | CCC1(C)CCCCCCC1(C)C | O=S1(=O)C=COCC=CC1 | 198.243 | 50.3898 | 0.8507 | 3 | 0 | 23 | 43.37 |
CC1=CC2OC2(C1)C1=CC(O)=CS1 | CC1=CC2OC2(c2cc(O)cs2)C1 | false | CC1CCC(C23CC(C)CC2C3)C1 | C1=CC2OC2(c2cccs2)C1 | 194.255 | 50.9088 | 2.3978 | 3 | 1 | 23 | 32.76 |
CC=CNC(=S)N1CCN=C1NO | CC=CNC(=S)N1CCN=C1NO | true | CCCCC(C)C1CCCC1CC | C1=NCCN1 | 200.267 | 54.4779 | 0.0449 | 4 | 3 | 25 | 59.89 |
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