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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C=COC2CCC1(O)S2(=O)=O | CC1C=COC2CCC1(O)S2(=O)=O | true | CC1CCCC2CCC1(C)C2(C)C | O=S1(=O)C2CC=COC1CC2 | 204.247 | 46.2806 | 0.3897 | 4 | 1 | 25 | 63.6 |
CCC(CC1=C(SC=C1)C#N)C#N | CCC(C#N)Cc1ccsc1C#N | false | CCC(CC)CC1CCCC1CC | c1ccsc1 | 190.271 | 52.132 | 2.71206 | 3 | 0 | 23 | 47.58 |
CCC(=O)S(=O)(=O)C1C2CCC1O2 | CCC(=O)S(=O)(=O)C1C2CCC1O2 | true | CCC(C)C(C)(C)C1C2CCC1C2 | C1CC2CC1O2 | 204.247 | 45.9008 | 0.2676 | 4 | 0 | 25 | 60.44 |
OC1=CSC(=C1N1CCC1)[N+]([O-])=O | O=[N+]([O-])c1scc(O)c1N1CCC1 | false | CC(C)C1CCC(C)C1C1CCC1 | c1cc(N2CCC2)cs1 | 200.219 | 49.4682 | 1.572 | 5 | 1 | 21 | 66.61 |
CC1=CSC(=C1)C(O)C(C#N)C#N | Cc1csc(C(O)C(C#N)C#N)c1 | false | CCC(CC)C(C)C1CCC(C)C1 | c1ccsc1 | 192.243 | 48.7318 | 1.75328 | 4 | 1 | 21 | 67.81 |
O=C1SN=C(NCCC#CC#N)S1 | N#CC#CCCNc1nsc(=O)s1 | false | CCCCCCCC1CCC(C)C1 | O=c1scns1 | 211.271 | 52.7567 | 0.89378 | 6 | 1 | 18 | 65.78 |
CC1=CC(=C)OC2=C(CC1)C=CS2 | C=C1C=C(C)CCc2ccsc2O1 | false | CC1CCC2CCCC2CC(C)C1 | C=C1C=CCCc2ccsc2O1 | 192.283 | 56.165 | 3.5331 | 2 | 0 | 25 | 9.23 |
CC1CC11CCS(=O)(=O)N=CN1O | CC1CC12CCS(=O)(=O)N=CN2O | false | CC1CCC(C)(C)CCC12CC2C | O=S1(=O)CCC2(CC2)NC=N1 | 204.251 | 47.0333 | 0.218 | 4 | 1 | 25 | 69.97 |
CCN1C=CN(N)S(=O)(=O)C=C1N | CCN1C=CN(N)S(=O)(=O)C=C1N | true | CCC1CCC(C)C(C)(C)CC1C | O=S1(=O)C=CNC=CN1 | 204.255 | 48.7366 | -0.9438 | 5 | 2 | 25 | 92.66 |
COCC1=NC(C2CNC2)=C(N)S1 | COCc1nc(C2CNC2)c(N)s1 | false | CCCC1CC(C)C(C2CCC2)C1 | c1nc(C2CNC2)cs1 | 199.279 | 52.8501 | 0.5585 | 5 | 2 | 26 | 60.17 |
CNN=C(CC#CC)C1=CC=CS1 | CC#CCC(=NNC)c1cccs1 | false | CCCCC(CCC)C1CCCC1 | c1ccsc1 | 192.287 | 57.9827 | 2.085 | 3 | 1 | 25 | 24.39 |
CCC1(C)CCCOS(=O)(=O)C1C | CCC1(C)CCCOS(=O)(=O)C1C | true | CCC1(C)CCCCC(C)(C)C1C | O=S1(=O)CCCCCO1 | 206.307 | 51.9658 | 1.9314 | 3 | 0 | 31 | 43.37 |
OS(=O)(=O)C1OCC11C=CC2CN12 | O=S(=O)(O)C1OCC12C=CC1CN12 | false | CC(C)(C)C1CCC12CCC1CC12 | C1=CC2(COC2)N2CC12 | 203.219 | 43.6536 | -0.7767 | 4 | 1 | 22 | 66.61 |
OC1C2=C(CCCCC1=O)C=NS2 | O=C1CCCCc2cnsc2C1O | false | CC1CCCCC2CCCC2C1C | O=C1CCCCc2cnsc2C1 | 197.259 | 49.6358 | 1.472 | 4 | 1 | 24 | 50.19 |
CC1CC(C)(NC(C)S1(=O)=O)C=O | CC1CC(C)(C=O)NC(C)S1(=O)=O | false | CCC1(C)CC(C)C(C)(C)C(C)C1 | O=S1(=O)CCCNC1 | 205.279 | 50.0655 | 0.0866 | 4 | 1 | 28 | 63.24 |
OC1(CC(C1C#N)S(O)(=O)=O)C#C | C#CC1(O)CC(S(=O)(=O)O)C1C#N | false | CCC1C(C(C)(C)C)CC1(C)CC | C1CCC1 | 201.203 | 42.8394 | -0.84942 | 4 | 2 | 20 | 98.39 |
C=NNS(=O)(=O)CN=C1CCCN1 | C=NNS(=O)(=O)CN=C1CCCN1 | true | CCCC(C)(C)CCC1CCCC1 | N=C1CCCN1 | 204.255 | 51.1432 | -0.7392 | 4 | 2 | 25 | 82.92 |
CCCN=C1SN2C(N)=CSC2=N1 | CCCN=c1nc2scc(N)n2s1 | false | CCCCC1CC2CCC(C)C2C1 | N=c1nc2sccn2s1 | 214.319 | 56.0794 | 1.3502 | 6 | 1 | 23 | 55.68 |
CC1CC(=O)C=CC2=NSC=C2N1 | CC1CC(=O)C=Cc2nscc2N1 | false | CC1CCC2CCCC2CC(C)C1 | O=C1C=Cc2nscc2NCC1 | 194.259 | 53.8567 | 1.9295 | 4 | 1 | 23 | 41.99 |
CC1(C=O)C(C=C)C=NOS1(=O)=O | C=CC1C=NOS(=O)(=O)C1(C)C=O | false | CCC1CCCC(C)(C)C1(C)CC | O=S1(=O)CCC=NO1 | 203.219 | 46.6528 | 0.092 | 5 | 0 | 22 | 72.8 |
CC1C2CON=C(C12)N(N)C(N)=S | CC1C2CON=C(N(N)C(N)=S)C12 | false | CC(C)C(C)C1CCCC2C(C)C12 | C1=NOCC2CC12 | 200.267 | 52.3428 | -0.3685 | 4 | 2 | 25 | 76.87 |
CC1=C(O)N=NC(=N)C(C=C)=C1Cl | C=Cc1c(Cl)c(C)c(O)nnc1=N | false | CCC1C(C)CCC(C)C(C)C1C | N=c1ccccnn1 | 197.625 | 49.3895 | 1.26649 | 4 | 2 | 21 | 69.86 |
OC1=CC(CN=C2SNC=N2)=CO1 | Oc1cc(CN=c2nc[nH]s2)co1 | false | CC1CCC(CCC2CCCC2)C1 | c1nc(=NCc2ccoc2)s[nH]1 | 197.219 | 46.1045 | 0.8707 | 5 | 2 | 20 | 74.41 |
C=COC=CN=CNC1=CN=CS1 | C=COC=CN=CNc1cncs1 | false | CCCCCCCCC1CCCC1 | c1cscn1 | 195.247 | 54.6507 | 2.2146 | 4 | 1 | 22 | 46.51 |
OC1C(C#N)N2C(CNC2=S)C1=O | N#CC1C(O)C(=O)C2CNC(=S)N21 | false | CCC1C(C)C(C)C2CCC(C)C12 | O=C1CCN2C(=S)NCC12 | 197.219 | 46.6425 | -1.61912 | 4 | 2 | 20 | 76.36 |
NC1CC2=C(C1)N=C(S2)C1COC1 | NC1Cc2nc(C3COC3)sc2C1 | false | CC1CC2CC(C3CCC3)CC2C1 | C1Cc2nc(C3COC3)sc2C1 | 196.275 | 51.0574 | 0.6828 | 4 | 1 | 25 | 48.14 |
O=C1CC(=O)C(=C1)C1=NC(=O)NS1 | O=C1C=C(c2nc(=O)[nH]s2)C(=O)C1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=C1C=C(c2nc(=O)[nH]s2)C(=O)C1 | 196.187 | 45.3427 | -0.2433 | 5 | 1 | 17 | 79.89 |
CNC(=S)NC1(C=NN2CC12)C#N | CNC(=S)NC1(C#N)C=NN2CC21 | false | CCC(C)CC1(CC)CCC2CC21 | C1=NN2CC2C1 | 195.251 | 52.1234 | -0.97372 | 4 | 2 | 22 | 63.22 |
CNC1CC(OC)C2=C1SC(N)=C2 | CNC1CC(OC)c2cc(N)sc21 | false | CCC1CC(CC)C2CC(C)CC12 | c1cc2c(s1)CCC2 | 198.291 | 54.8991 | 1.682 | 4 | 2 | 27 | 47.28 |
CC(=O)N(O)C1=C(Cl)C(=CN1)C#N | CC(=O)N(O)c1[nH]cc(C#N)c1Cl | false | CCC1CCC(C(C)C(C)C)C1C | c1cc[nH]c1 | 199.597 | 45.4642 | 1.28188 | 3 | 2 | 19 | 80.12 |
CCC1=NC(=CS1)C(C)(CO)C=O | CCc1nc(C(C)(C=O)CO)cs1 | false | CCC1CCC(C(C)(CC)CC)C1 | c1cscn1 | 199.275 | 51.9938 | 1.1544 | 4 | 1 | 26 | 50.19 |
O=S(=O)(CC=CC1=CON=C1)C#C | C#CS(=O)(=O)CC=Cc1cnoc1 | false | CCC(C)(C)CCCC1CCCC1 | c1cnoc1 | 197.215 | 48.1568 | 0.6933 | 4 | 0 | 20 | 60.17 |
CCN1C(CC2=C1SC=C2)C(N)=O | CCN1c2sccc2CC1C(N)=O | false | CCC1C(C(C)C)CC2CCCC21 | c1cc2c(s1)NCC2 | 196.275 | 54.0254 | 0.9844 | 3 | 1 | 25 | 46.33 |
CC(=CC=C)N1C=C(Cl)C(O)=C1C | C=CC=C(C)n1cc(Cl)c(O)c1C | false | CCCC(C)C1CC(C)C(C)C1C | c1cc[nH]c1 | 197.665 | 55.9878 | 3.20232 | 2 | 1 | 25 | 25.16 |
CCS(=O)(=O)C1CC(=C)C2(CO2)C1 | C=C1CC(S(=O)(=O)CC)CC12CO2 | false | CCC(C)(C)C1CC(C)C2(CC2)C1 | C=C1CCCC12CO2 | 202.275 | 50.3058 | 0.9087 | 3 | 0 | 27 | 46.67 |
CC(=C1COC(C=C)=C1)S(O)(=O)=O | C=CC1=CC(=C(C)S(=O)(=O)O)CO1 | false | CCC1CCC(C(C)C(C)(C)C)C1 | C=C1C=COC1 | 202.231 | 48.4806 | 1.2483 | 3 | 1 | 23 | 63.6 |
NC1C2OC2CN2C1COS2(=O)=O | NC1C2OC2CN2C1COS2(=O)=O | true | CC1C2CC2CC2C1CCC2(C)C | O=S1(=O)OCC2CC3OC3CN21 | 206.223 | 42.0022 | -1.9597 | 5 | 1 | 23 | 85.16 |
OC1C=CC2ONC(=S)NOCC12 | OC1C=CC2ONC(=S)NOCC12 | true | CC1CCCC2C(C)CCC2CC1 | S=C1NOCC2CC=CC2ON1 | 202.235 | 48.3312 | -0.7572 | 4 | 3 | 23 | 62.75 |
NC1C2C(O)C2N2C1=CCNC2=S | NC1C2=CCNC(=S)N2C2C(O)C12 | false | CC1CCCC2C(C)C3C(C)C3C12 | S=C1NCC=C2CC3CC3N12 | 197.263 | 51.7829 | -1.2394 | 3 | 3 | 24 | 61.52 |
CC(=C)C(=C(N)CO)S(=O)(=O)NO | C=C(C)C(=C(N)CO)S(=O)(=O)NO | false | CCC(C)C(C(C)C)C(C)(C)CC | 208.239 | 46.9552 | -0.9663 | 5 | 4 | 25 | 112.65 |
|
CN1C2CC22CC(=C)C(=O)N2C1=S | C=C1CC23CC2N(C)C(=S)N3C1=O | false | CC1CC23CC2C(C)C(C)C3C1C | C=C1CC23CC2NC(=S)N3C1=O | 194.259 | 52.1 | 0.5163 | 2 | 0 | 23 | 23.55 |
C=CC1C2NC3C2C2=C(SC=C2)C13 | C=CC1C2NC3C1c1sccc1C23 | false | CCC1C2CC3C1C1CCCC1C23 | c1cc2c(s1)C1CC3NC1C23 | 189.283 | 54.1997 | 2.0851 | 2 | 1 | 24 | 12.03 |
CN1C(CO)C2NNS(=O)(=O)CC12 | CN1C(CO)C2NNS(=O)(=O)CC21 | false | CCC1C(C)C2CC(C)(C)CCC12 | O=S1(=O)CC2NCC2NN1 | 207.255 | 46.271 | -2.5325 | 5 | 3 | 26 | 81.67 |
CC#CC1=NC2=C(COC(=O)O2)S1 | CC#Cc1nc2c(s1)COC(=O)O2 | false | CCCC1CC2CCC(C)CC2C1 | O=C1OCc2scnc2O1 | 195.199 | 45.479 | 1.5435 | 5 | 0 | 18 | 48.42 |
CCNCC(C=O)=COS(C)(=O)=O | CCNCC(C=O)=COS(C)(=O)=O | true | CCCCC(CC)CCC(C)(C)C | 207.251 | 48.6195 | -0.3451 | 5 | 1 | 26 | 72.47 |
|
CC1C(C#C)C1C1=C(C)N=C(C)S1 | C#CC1C(C)C1c1sc(C)nc1C | false | CCC1C(C)C1C1CC(C)CC1C | c1ncc(C2CC2)s1 | 191.299 | 55.816 | 2.74264 | 2 | 0 | 26 | 12.89 |
CC1(COC1)C1=CNC(=S)NOC1 | CC1(C2=CNC(=S)NOC2)COC1 | false | CC1CCCC(C2(C)CCC2)CC1 | S=C1NC=C(C2COC2)CON1 | 200.263 | 51.8304 | 0.3161 | 3 | 2 | 25 | 42.52 |
CC#CS(=O)(=O)C(=C)CN(C)N=C | C=NN(C)CC(=C)S(=O)(=O)C#CC | false | CCCC(C)(C)C(C)CC(C)CC | 200.263 | 53.6888 | 0.4431 | 4 | 0 | 25 | 49.74 |
|
OCC1(COC1)C(O)C1=CSC=N1 | OCC1(C(O)c2cscn2)COC1 | false | CCC1(C(C)C2CCCC2)CCC1 | c1nc(CC2COC2)cs1 | 201.247 | 47.4116 | 0.1854 | 5 | 2 | 24 | 62.58 |
CC1C2C3CC(C3)(N12)S(=O)(=O)C=C | C=CS(=O)(=O)C12CC(C1)C1C(C)N12 | false | CCC(C)(C)C12CC(C1)C1C(C)C12 | C1C2CC1N1CC21 | 199.275 | 49.6608 | 0.7373 | 3 | 0 | 26 | 37.15 |
CCN=CN(N=C)C1=CNC(=O)S1 | C=NN(C=NCC)c1c[nH]c(=O)s1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1[nH]ccs1 | 198.251 | 56.0007 | 0.9066 | 4 | 1 | 23 | 60.82 |
CC1=C(N=CS1)C1(C)CNC(=S)N1 | Cc1scnc1C1(C)CNC(=S)N1 | false | CC1CCC(C)(C2CCCC2C)C1 | S=C1NCC(c2cscn2)N1 | 213.331 | 57.9394 | 1.14442 | 3 | 2 | 24 | 36.95 |
O=S1(=O)OCC2OC1C1=CCNC21 | O=S1(=O)OCC2OC1C1=CCNC12 | false | CC1(C)CCC2CC1C1CCCC21 | O=S1(=O)OCC2OC1C1=CCNC12 | 203.219 | 43.4065 | -1.0305 | 5 | 1 | 22 | 64.63 |
CC1=C(C(=N)N=CN)S(=O)(=O)C=N1 | CC1=C(C(=N)N=CN)S(=O)(=O)C=N1 | true | CCCC(C)C1C(C)CCC1(C)C | O=S1(=O)C=CN=C1 | 200.223 | 50.5179 | -0.36113 | 4 | 2 | 21 | 108.73 |
NC1=C(SC=N1)C1CC(=N)N2CC12 | N=C1CC(c2scnc2N)C2CN12 | false | CC1CCCC1C1CC(C)C2CC21 | N=C1CC(c2cncs2)C2CN12 | 194.263 | 52.1051 | 0.87407 | 4 | 2 | 23 | 65.77 |
CN(C)N=C1OS(=O)(=O)C=CC1=C | C=C1C=CS(=O)(=O)OC1=NN(C)C | false | CC(C)CC1CC(C)(C)CCC1C | C=C1C=CS(=O)(=O)OC1=N | 202.235 | 49.4068 | 0.2914 | 5 | 0 | 23 | 58.97 |
OC1CNC1C(C=O)C1=NC=NS1 | O=CC(c1ncns1)C1NCC1O | false | CCC(C1CCCC1)C1CCC1C | c1nsc(CC2CCN2)n1 | 199.235 | 46.5115 | -0.8467 | 6 | 2 | 22 | 75.11 |
CCN(C)S(=O)(=O)C(C)NCC=O | CCN(C)S(=O)(=O)C(C)NCC=O | true | CCCCC(C)C(C)(C)C(C)CC | 208.283 | 50.7525 | -0.5976 | 4 | 1 | 29 | 66.48 |
|
CCC1=C(C=NS1)N1SC=NC1=O | CCc1sncc1-n1scnc1=O | false | CCC1CCCC1C1CCCC1C | O=c1ncsn1-c1cnsc1 | 213.287 | 52.761 | 1.3129 | 6 | 0 | 20 | 47.78 |
OC1CC2=C(SC3=NC=NN23)C1O | OC1Cc2c(sc3ncnn23)C1O | false | CC1CC2C3CCCC3CC2C1C | c1nc2sc3c(n2n1)CCC3 | 197.219 | 45.5346 | -0.2588 | 6 | 2 | 20 | 70.65 |
CNN=CS(=O)(=O)C1OC1CC#C | C#CCC1OC1S(=O)(=O)C=NNC | false | CCCCC(C)(C)C1CC1CCC | C1CO1 | 202.235 | 48.5825 | -0.6879 | 5 | 1 | 23 | 71.06 |
CCC1OCOC(C1N)S(N)(=O)=O | CCC1OCOC(S(N)(=O)=O)C1N | false | CCC1CCCC(C(C)(C)C)C1C | C1COCOC1 | 210.255 | 45.9866 | -1.2888 | 5 | 2 | 27 | 104.64 |
CCC(CC)C1CS(=O)(=O)OC1C | CCC(CC)C1CS(=O)(=O)OC1C | true | CCC(CC)C1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 206.307 | 51.8958 | 1.7873 | 3 | 0 | 31 | 43.37 |
NCC(CC1CC1)C(N)S(O)(=O)=O | NCC(CC1CC1)C(N)S(=O)(=O)O | false | CCC(CC1CC1)C(C)C(C)(C)C | C1CC1 | 208.283 | 49.4094 | -0.466 | 4 | 3 | 29 | 106.41 |
OC1=C(C=NN1C1=CC=CS1)C#C | C#Cc1cnn(-c2cccs2)c1O | false | CCC1CCC(C2CCCC2)C1C | c1csc(-n2cccn2)c1 | 190.227 | 51.0408 | 1.6207 | 4 | 1 | 19 | 38.05 |
CC(O)C12CN1C1=CSC=C1OC2 | CC(O)C12COc3cscc3N1C2 | false | CC(C)C12CCC3CCCC3C1C2 | c1scc2c1OCC1CN21 | 197.259 | 51.5718 | 1.0801 | 4 | 1 | 24 | 32.47 |
CC1(N)CN=C2NS(=O)(=O)CC2=C1 | CC1(N)C=C2CS(=O)(=O)NC2=NC1 | false | CC1(C)CCC2CC(C)(C)CC2C1 | O=S1(=O)CC2=CCCN=C2N1 | 201.251 | 49.8999 | -1.0247 | 4 | 2 | 24 | 84.55 |
CC1=CC(=CS1)C(=C)C1CC=NN1 | C=C(c1csc(C)c1)C1CC=NN1 | false | CC1CCC(C(C)C2CCCC2)C1 | C=C(c1ccsc1)C1CC=NN1 | 192.287 | 58.1227 | 2.41742 | 3 | 1 | 25 | 24.39 |
CCCOC(OC)C=CS(C)(=O)=O | CCCOC(C=CS(C)(=O)=O)OC | false | CCCCC(CC)CCC(C)(C)C | 208.279 | 51.0238 | 0.9438 | 4 | 0 | 29 | 52.6 |
|
C=C1C2=C(CCS1(=O)=O)C1NC1C2 | C=C1C2=C(CCS1(=O)=O)C1NC1C2 | true | CC1C2CC3CC3C2CCC1(C)C | C=C1C2=C(CCS1(=O)=O)C1NC1C2 | 197.259 | 49.8985 | 0.3593 | 3 | 1 | 24 | 56.08 |
CCC1=NN2C(C(=O)NC2=S)C1=C | C=C1C(CC)=NN2C(=S)NC(=O)C12 | false | CCC1CC2C(C)CC(C)C2C1C | C=C1C=NN2C(=S)NC(=O)C12 | 195.247 | 53.2337 | 0.4075 | 3 | 1 | 22 | 44.7 |
CC1C(CS(=O)(=O)C(=O)C1=C)C=O | C=C1C(=O)S(=O)(=O)CC(C=O)C1C | false | CCC1CC(C)(C)C(C)C(C)C1C | C=C1CCCS(=O)(=O)C1=O | 202.231 | 46.6518 | -0.0512 | 4 | 0 | 23 | 68.28 |
O=S1(=O)CC2(CN1)C1COC2OC1 | O=S1(=O)CC2(CN1)C1COC2OC1 | true | CC1(C)CCC2(C1)C1CCC2CC1 | O=S1(=O)CC2(CN1)C1COC2OC1 | 205.235 | 43.4045 | -1.0915 | 4 | 1 | 24 | 64.63 |
CC1OC1C=CC1N(C)CS1(=O)=O | CC1OC1C=CC1N(C)CS1(=O)=O | true | CC1CC1CCC1C(C)CC1(C)C | O=S1(=O)CNC1C=CC1CO1 | 203.263 | 48.8128 | -0.0263 | 4 | 0 | 26 | 49.91 |
CCC1=NSN(C=CC)C1=NN=C | C=NN=c1c(CC)nsn1C=CC | false | CCCC1CCC(CC)C1CCC | N=c1cns[nH]1 | 196.279 | 55.598 | 1.5139 | 5 | 0 | 25 | 42.54 |
CC1(C)C2=C(OCC1=NN)N=CS2 | CC1(C)C(=NN)COc2ncsc21 | false | CCC1CCC2CCCC2C1(C)C | N=C1COc2ncsc2C1 | 197.263 | 52.2574 | 1.1278 | 5 | 1 | 24 | 60.5 |
CC12CCC1N=C1SC(=NN21)C#N | CC12CCC1N=C1SC(C#N)=NN12 | false | CCC1CC2CC3CCC3(C)C2C1 | C1=NN2C(=NC3CCC32)S1 | 192.247 | 51.34 | 1.16298 | 5 | 0 | 21 | 51.75 |
CC1CC1COC1=C(O)SC(O)=C1 | CC1CC1COc1cc(O)sc1O | false | CC1CC(C)C(CCC2CC2C)C1 | c1cc(OCC2CC2)cs1 | 200.259 | 50.4146 | 2.1941 | 4 | 2 | 25 | 49.69 |
OCC1(CC1C=C)C1=C(O)C=CS1 | C=CC1CC1(CO)c1sccc1O | false | CCC1CC1(CC)C1CCCC1C | c1csc(C2CC2)c1 | 196.271 | 53.0516 | 1.8897 | 3 | 2 | 25 | 40.46 |
CC1COC(CC=O)=CS(=O)(=O)N1 | CC1COC(CC=O)=CS(=O)(=O)N1 | true | CCCC1CCC(C)CC(C)(C)C1 | O=S1(=O)C=COCCN1 | 205.235 | 46.2335 | -0.2451 | 4 | 1 | 24 | 72.47 |
NCC1=CN(C=C)C2=C1NC(=O)S2 | C=Cn1cc(CN)c2[nH]c(=O)sc21 | false | CCC1CC(CC)C2CC(C)CC12 | O=c1[nH]c2cc[nH]c2s1 | 195.247 | 54.7141 | 0.9503 | 4 | 2 | 22 | 63.81 |
ON1C2C3CC3CC3C2C3S1(=O)=O | O=S1(=O)C2C3CC4CC4C(C32)N1O | false | CC1C2C3CC3CC3C2C3C1(C)C | O=S1(=O)NC2C3CC3CC3C2C31 | 201.247 | 43.3153 | 0.044 | 3 | 1 | 24 | 57.61 |
CC1CC2CC3N1C2S(=O)(=O)C3=O | CC1CC2CC3C(=O)S(=O)(=O)C2N13 | false | CC1CC2CC3C1C2C(C)(C)C3C | O=C1C2CC3CCN2C3S1(=O)=O | 201.247 | 45.5278 | -0.2498 | 4 | 0 | 24 | 54.45 |
CC(C)=CC1CC1S(=O)(=O)C=NO | CC(C)=CC1CC1S(=O)(=O)C=NO | true | CCCC(C)(C)C1CC1CC(C)C | C1CC1 | 203.263 | 50.5243 | 1.1734 | 4 | 1 | 26 | 66.73 |
NC12CS(=O)(=O)NC3CC1C3C=C2 | NC12C=CC3C(CC31)NS(=O)(=O)C2 | false | CC1(C)CC2CC3C2CCC3(C)C1 | O=S1(=O)CC2C=CC3C(CC23)N1 | 200.263 | 48.3659 | -0.8086 | 3 | 2 | 25 | 72.19 |
NC=C(C=O)S(=O)(=O)C(=C)OC=C | C=COC(=C)S(=O)(=O)C(C=O)=CN | false | CCCC(C)C(C)(C)C(CC)CC | 203.219 | 47.6762 | 0.0315 | 5 | 1 | 22 | 86.46 |
|
CC1=C2N(N)N=C(C2=CS1)[N+]([O-])=O | Cc1scc2c([N+](=O)[O-])nn(N)c12 | false | CC(C)C1CC(C)C2C(C)CCC12 | c1n[nH]c2cscc12 | 198.207 | 49.1518 | 1.02822 | 6 | 1 | 19 | 86.98 |
NC(=S)NC1CC2(CC1CO2)C=O | NC(=S)NC1CC2(C=O)CC1CO2 | false | CCC12CCC(C1)C(CC(C)C)C2 | C1CC2CC1CO2 | 200.263 | 51.1801 | -0.4339 | 3 | 2 | 25 | 64.35 |
COC1=CCN=CN2C(=N)SC=C12 | COC1=CCN=Cn2c1csc2=N | false | CCC1CCCCC2C(C)CCC12 | N=c1scc2n1C=NCC=C2 | 195.247 | 51.9067 | 0.90637 | 5 | 1 | 22 | 50.37 |
CC1CC(C1)OC1=NC(=NS1)C#N | CC1CC(Oc2nc(C#N)ns2)C1 | false | CCC1CCC(CC2CC(C)C2)C1 | c1nsc(OC2CCC2)n1 | 195.247 | 47.438 | 1.58708 | 5 | 0 | 22 | 58.8 |
COCCC#CC(=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(=O)C#CCCOC | false | CCCCCCC(C)C(C)(C)CC | 202.231 | 48.3928 | 0.1112 | 4 | 0 | 23 | 60.44 |
|
C=C1N2C(CC1=O)=CC1=C2SC=C1 | C=C1C(=O)Cc2cc3ccsc3n21 | false | CC1CC2CC3CCCC3C2C1C | C=C1C(=O)Cc2cc3ccsc3n21 | 189.239 | 53.856 | 2.2987 | 3 | 0 | 20 | 22 |
CNS(=O)(=O)NC(=CC)C=NN=C | C=NN=CC(=CC)NS(=O)(=O)NC | false | CCCCC(CC)CC(C)(C)CC | 204.255 | 52.9132 | -0.3696 | 4 | 2 | 25 | 82.92 |
|
NC(COC1=CC(C=C)=CS1)C=C | C=Cc1csc(OCC(N)C=C)c1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 195.287 | 58.0774 | 2.2832 | 3 | 1 | 26 | 35.25 |
CCC1NC2C1CC1=C2SC(=N)N1 | CCC1NC2c3sc(=N)[nH]c3CC12 | false | CCC1CC2C3CC(C)CC3CC12 | N=c1[nH]c2c(s1)C1NCC1C2 | 195.291 | 51.6741 | 1.15087 | 3 | 3 | 26 | 51.67 |
O=S1(=O)N=CN2C=CCC12CC#C | C#CCC12CC=CN1C=NS2(=O)=O | false | CCCC12CCCC1CCC2(C)C | O=S1(=O)N=CN2C=CCC21 | 196.231 | 49.1888 | 0.2971 | 3 | 0 | 21 | 49.74 |
CNC1=CC2=NC(C#N)C(=N)N2S1 | CNC1=CC2=NC(C#N)C(=N)N2S1 | true | CCC1CC2CC(CC)C(C)C2C1 | N=C1CN=C2C=CSN12 | 193.235 | 51.1354 | 0.29255 | 5 | 2 | 20 | 75.27 |
CN(N=C)C1=NC(=N)C=CC=C1Cl | C=NN(C)c1nc(=N)cccc1Cl | false | CCC(C)C1CC(C)CCCC1C | N=c1cccccn1 | 196.641 | 53.0537 | 1.26627 | 4 | 1 | 22 | 52.34 |
CC1=NC2=C(S1)C=CC(=O)NOC2 | Cc1nc2c(s1)C=CC(=O)NOC2 | false | CC1CCCC2CC(C)CC2CC1 | O=C1C=Cc2scnc2CON1 | 196.231 | 48.8167 | 1.02612 | 4 | 1 | 21 | 51.22 |
CN1C2CC3CC2N3C2=C1C=CS2 | CN1c2ccsc2N2C3CC1C2C3 | false | CC1C2CCCC2C2C3CC1C2C3 | c1cc2c(s1)N1C3CC(N2)C1C3 | 192.287 | 55.799 | 1.9175 | 3 | 0 | 25 | 6.48 |
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