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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1COC(=O)C(C)=CS1(=O)=O | CCC1COC(=O)C(C)=CS1(=O)=O | true | CCC1CCC(C)C(C)CC1(C)C | O=C1C=CS(=O)(=O)CCO1 | 204.247 | 47.7148 | 0.6404 | 4 | 0 | 25 | 60.44 |
CC1=C(CC=CC=O)N(O)C=C1Cl | Cc1c(Cl)cn(O)c1CC=CC=O | false | CCCCCC1C(C)CC(C)C1C | c1cc[nH]c1 | 199.637 | 50.2715 | 1.98482 | 3 | 1 | 23 | 42.23 |
CN1C2C3CC2(C=C)S(=O)(=O)C1C3 | C=CC12CC3CC(N(C)C31)S2(=O)=O | false | CCC12CC3CC(C(C)C31)C2(C)C | O=S1(=O)C2CC3CC1C3N2 | 199.275 | 49.9108 | 0.3897 | 3 | 0 | 26 | 37.38 |
OCCC1(OC1S(=O)(=O)C=C)C=C | C=CC1(CCO)OC1S(=O)(=O)C=C | false | CCCC1(CC)CC1C(C)(C)CC | C1CO1 | 204.247 | 48.6206 | 0.2082 | 4 | 1 | 25 | 66.9 |
CC1ON=CNC2=C1C(O)=C(O)S2 | CC1ON=CNc2sc(O)c(O)c21 | false | CC1CC2CCCCC(C)C2C1C | C1=NOCc2ccsc2N1 | 200.219 | 49.2633 | 1.6057 | 6 | 3 | 21 | 74.08 |
C1C=CC2=C(ON=N2)C2=C1C=NS2 | C1=Cc2nnoc2-c2sncc2C1 | false | C1CC2CCCC2C2CCCC2C1 | C1=Cc2nnoc2-c2sncc2C1 | 191.215 | 48.144 | 1.7624 | 5 | 0 | 18 | 51.81 |
CC1=C(C)S(=O)(=O)N(C=C)N=CN1 | C=CN1N=CNC(C)=C(C)S1(=O)=O | false | CCC1CCCC(C)C(C)C1(C)C | O=S1(=O)C=CNC=NN1 | 201.251 | 50.9575 | 0.5596 | 4 | 1 | 24 | 61.77 |
NC(=S)NN1C2CC2CCCC1=N | N=C1CCCC2CC2N1NC(N)=S | false | CC(C)CC1C(C)CCCC2CC21 | N=C1CCCC2CC2N1 | 198.295 | 55.2328 | 0.58627 | 2 | 3 | 27 | 65.14 |
OCC12CC=CC1=CCCS2(=O)=O | O=S1(=O)CCC=C2C=CCC21CO | false | CCC12CCCC1CCCC2(C)C | O=S1(=O)CCC=C2C=CCC21 | 200.259 | 50.0606 | 0.4223 | 3 | 1 | 25 | 54.37 |
CC(C=C)C1=NC2=NSC(C)=C2O1 | C=CC(C)c1nc2nsc(C)c2o1 | false | CCC(C)C1CC2CCC(C)C2C1 | c1nc2nscc2o1 | 194.259 | 53.03 | 2.88222 | 4 | 0 | 23 | 38.92 |
CC1N2N=COC(=O)C12S(C)(=O)=O | CC1N2N=COC(=O)C12S(C)(=O)=O | true | CC1CCCC2C(C)C12C(C)(C)C | O=C1OC=NN2CC12 | 204.207 | 43.4598 | -1.0685 | 6 | 0 | 21 | 75.81 |
C=CC1=CC(=C)OCS(=O)(=O)C1=O | C=CC1=CC(=C)OCS(=O)(=O)C1=O | true | CCC1CC(C)CCC(C)(C)C1C | C=C1C=CC(=O)S(=O)(=O)CO1 | 200.215 | 47.2988 | 0.5416 | 4 | 0 | 21 | 60.44 |
NCC=C(CO)C1=C(NO)C=CS1 | NCC=C(CO)c1sccc1NO | false | CCCC(CC)C1CCCC1CC | c1ccsc1 | 200.263 | 53.8454 | 0.8836 | 5 | 4 | 25 | 78.51 |
NC1(COC1C1=CSN=C1)C=NO | NC1(C=NO)COC1c1cnsc1 | false | CCCC1(C)CCC1C1CCCC1 | c1nscc1C1CCO1 | 199.235 | 48.0039 | 0.3719 | 6 | 2 | 22 | 80.73 |
CN(C)C=C1C=CC(=C)NS1(=O)=O | C=C1C=CC(=CN(C)C)S(=O)(=O)N1 | false | CC(C)CC1CCC(C)CC1(C)C | C=C1C=CC(=C)S(=O)(=O)N1 | 200.263 | 52.1055 | 0.3923 | 3 | 1 | 25 | 49.41 |
NCC1=C2C3C4CC4CN3C2=CS1 | NCc1scc2c1C1C3CC3CN21 | false | CCC1CCC2C3CC4CC4C3C12 | c1scc2c1C1C3CC3CN21 | 192.287 | 53.8944 | 1.7176 | 3 | 1 | 25 | 29.26 |
OC1C=CC2CC12OC1=NC=CS1 | OC1C=CC2CC12Oc1nccs1 | false | CC1CCC2CC12CC1CCCC1 | C1=CC2CC2(Oc2nccs2)C1 | 195.243 | 48.7268 | 1.2113 | 4 | 1 | 22 | 42.35 |
CNC1=CC=C(CO)C2=C1SC=C2 | CNc1ccc(CO)c2ccsc12 | false | CCC1CCC(CC)C2CCCC12 | c1ccc2sccc2c1 | 193.271 | 57.2945 | 2.4353 | 3 | 2 | 24 | 32.26 |
O=C(CC1(NCS1(=O)=O)C#C)C#N | C#CC1(CC(=O)C#N)NCS1(=O)=O | false | CCC(C)CC1(CC)CCC1(C)C | O=S1(=O)CNC1 | 198.203 | 43.7235 | -1.22582 | 5 | 1 | 19 | 87.03 |
CC1(C)C2CC(CC2C#N)S1(=O)=O | CC1(C)C2CC(CC2C#N)S1(=O)=O | true | CCC1CC2CC1C(C)(C)C2(C)C | O=S1(=O)CC2CCC1C2 | 199.275 | 48.6138 | 1.11178 | 3 | 0 | 26 | 57.93 |
CN=C1SN(C2=CCCC2)C(N)=N1 | CN=c1nc(N)n(C2=CCCC2)s1 | false | CCC1CC(C)C(C2CCCC2)C1 | N=c1ncn(C2=CCCC2)s1 | 196.279 | 54.1274 | 1.0821 | 5 | 1 | 25 | 56.2 |
NC(=O)C12CN1C(=S)NC(C2)C=C | C=CC1CC2(C(N)=O)CN2C(=S)N1 | false | CCC1CC(C)C2CC2(C(C)C)C1 | S=C1NCCC2CN12 | 197.263 | 52.9671 | -0.6411 | 2 | 2 | 24 | 58.13 |
NC(=S)N(C=O)C1=CCCN1C=O | NC(=S)N(C=O)C1=CCCN1C=O | true | CCC1CCCC1C(CC)C(C)C | C1=CNCC1 | 199.235 | 50.1584 | -0.6081 | 3 | 1 | 22 | 66.64 |
CC(C)C1=C(Cl)C(=O)NC(CN)=C1 | CC(C)c1cc(CN)[nH]c(=O)c1Cl | false | CCC1CC(C)C(C)C(C(C)C)C1 | O=c1cccc[nH]1 | 200.669 | 54.0531 | 1.6104 | 2 | 2 | 26 | 58.88 |
C=C1C2=C(CCO2)NC(=S)NC1=N | C=C1C(=N)NC(=S)NC2=C1OCC2 | false | CC1CC(C)C(C)C2CCCC2C1 | C=C1C(=N)NC(=S)NC2=C1OCC2 | 195.247 | 53.3311 | 0.62947 | 3 | 3 | 22 | 57.14 |
COC1CCC1S(=O)(=O)N(C)C=C | C=CN(C)S(=O)(=O)C1CCC1OC | false | CCC1CCC1C(C)(C)C(C)CC | C1CCC1 | 205.279 | 50.6988 | 0.5689 | 3 | 0 | 28 | 46.61 |
CC1=C(OCC2=CSC=C2)C=NS1 | Cc1sncc1OCc1ccsc1 | false | CC1CCCC1CCC1CCCC1 | c1cc(COc2cnsc2)cs1 | 211.311 | 55.502 | 3.09202 | 4 | 0 | 22 | 22.12 |
CC=CN(CCCC=NN)C(N)=S | CC=CN(CCCC=NN)C(N)=S | true | CCCCCCC(CCC)C(C)C | 200.311 | 60.2188 | 0.7903 | 3 | 2 | 29 | 67.64 |
|
CCC(=C)C(OC)C1=NSC(=O)S1 | C=C(CC)C(OC)c1nsc(=O)s1 | false | CCC(C)C(CC)C1CCC(C)C1 | O=c1scns1 | 217.315 | 55.442 | 2.2185 | 5 | 0 | 24 | 39.19 |
CC(O)C=CC=CC(=O)S(O)(=O)=O | CC(O)C=CC=CC(=O)S(=O)(=O)O | false | CC(C)CCCCC(C)C(C)(C)C | 206.219 | 46.5164 | -0.106 | 4 | 2 | 23 | 91.67 |
|
CC1CC(N1)C(=O)C1=NC(=O)SN1 | CC1CC(C(=O)c2nc(=O)s[nH]2)N1 | false | CC1CCC(C(C)C2CC(C)C2)C1 | O=C(c1nc(=O)s[nH]1)C1CCN1 | 199.235 | 48.0679 | -0.2355 | 5 | 2 | 22 | 74.85 |
O=CCOCC1=CNC2=C1C=CS2 | O=CCOCc1c[nH]c2sccc12 | false | CCCCCC1CCC2CCCC12 | c1cc2ccsc2[nH]1 | 195.243 | 51.8957 | 1.9449 | 3 | 1 | 22 | 42.09 |
CN(C)C12CC1C(CC2)S(C)(=O)=O | CN(C)C12CCC(S(C)(=O)=O)C1C2 | false | CC(C)C12CCC(C(C)(C)C)C1C2 | C1CC2CC2C1 | 203.307 | 52.3908 | 0.5137 | 3 | 0 | 30 | 37.38 |
CCCC1=CC(C)=C(NC(N)=S)S1 | CCCc1cc(C)c(NC(N)=S)s1 | false | CCCC1CC(C)C(CC(C)C)C1 | c1ccsc1 | 214.359 | 63.4591 | 2.66452 | 2 | 2 | 27 | 38.05 |
CN(CC=C)C(=S)N1C=NC=C1O | C=CCN(C)C(=S)n1cncc1O | false | CCCC(C)C(C)C1CCCC1C | c1c[nH]cn1 | 197.263 | 54.7148 | 0.8395 | 4 | 1 | 24 | 41.29 |
CC1=NC=C(Cl)C=C1C(O)CCO | Cc1ncc(Cl)cc1C(O)CCO | false | CCCC(C)C1CC(C)CCC1C | c1ccncc1 | 201.653 | 50.6466 | 1.45922 | 3 | 2 | 25 | 53.35 |
CC1=C(O)N=C(S1)C1=CCCC1N | Cc1sc(C2=CCCC2N)nc1O | false | CC1CC(C2CCCC2C)CC1C | C1=C(c2nccs2)CCC1 | 196.275 | 53.7022 | 1.66162 | 4 | 2 | 25 | 59.14 |
OC1CCCC(=O)NS(=O)(=O)CC1 | O=C1CCCC(O)CCS(=O)(=O)N1 | false | CC1CCCC(C)CC(C)(C)CC1 | O=C1CCCCCCS(=O)(=O)N1 | 207.251 | 46.4043 | -0.6327 | 4 | 2 | 26 | 83.47 |
COCC1=CC(NS(=O)(=O)C1)=NC | CN=C1C=C(COC)CS(=O)(=O)N1 | false | CCCC1CC(CC)CC(C)(C)C1 | N=C1C=CCS(=O)(=O)N1 | 204.251 | 50.2405 | -0.4795 | 4 | 1 | 25 | 67.76 |
CNCC(=CC)C(=CC)S(C)(=O)=O | CC=C(CNC)C(=CC)S(C)(=O)=O | false | CCCC(CC)C(CC)C(C)(C)C | 203.307 | 56.2845 | 1.1005 | 3 | 1 | 30 | 46.17 |
|
CON1C=NCC2=C1C(=CS2)C#N | CON1C=NCc2scc(C#N)c21 | false | CCC1CCCC2CCC(CC)C12 | C1=NCc2sccc2N1 | 193.231 | 50.718 | 1.52948 | 5 | 0 | 20 | 48.62 |
ON(C=NC(=N)C=C)S(=O)(=O)C#N | C=CC(=N)N=CN(O)S(=O)(=O)C#N | false | CCC(C)CCC(C)C(C)(C)CC | 202.195 | 44.574 | -0.31995 | 5 | 2 | 19 | 117.61 |
|
CNCC1C=NOC(C#C)S1(=O)=O | C#CC1ON=CC(CNC)S1(=O)=O | false | CCCC1CCCC(CC)C1(C)C | O=S1(=O)CC=NOC1 | 202.235 | 48.8325 | -1.0355 | 5 | 1 | 23 | 67.76 |
OC(=O)C=C1CC2NC2CS1(=O)=O | O=C(O)C=C1CC2NC2CS1(=O)=O | false | CC(C)CC1CC2CC2CC1(C)C | C=C1CC2NC2CS1(=O)=O | 203.219 | 44.8343 | -0.8862 | 4 | 2 | 22 | 93.38 |
CC12CS(=O)(=O)C1(O)COC1CC21 | CC12CS(=O)(=O)C1(O)COC1CC12 | false | CC1(C)CC2(C)C3CC3CCC12C | O=S1(=O)CC2C3CC3OCC21 | 204.247 | 44.6906 | -0.4716 | 4 | 1 | 25 | 63.6 |
C1OC2CC1C#CC1=NC(C2)=NS1 | C1#CC2COC(Cc3nsc1n3)C2 | false | C1CC2CCC(C2)CC2CCC1C2 | C1#CC2COC(Cc3nsc1n3)C2 | 192.243 | 48.338 | 0.8508 | 4 | 0 | 21 | 35.01 |
CC1CCC2=CSC(CC(=O)O1)=C2 | CC1CCc2csc(c2)CC(=O)O1 | false | CC1CCC2CCC(CC(C)C1)C2 | O=C1Cc2cc(cs2)CCCO1 | 196.271 | 51.898 | 2.1685 | 3 | 0 | 25 | 26.3 |
C=CCC1=C(OCS(=O)(=O)C1)C#C | C#CC1=C(CC=C)CS(=O)(=O)CO1 | false | CCCC1CC(C)(C)CCC1CC | O=S1(=O)CC=COC1 | 198.243 | 50.4118 | 0.8523 | 3 | 0 | 23 | 43.37 |
CCC1(C)C2C3C(N)CN3C(=S)N12 | CCC1(C)C2C3C(N)CN3C(=S)N21 | false | CCC1(C)C2C(C)C3CC(C)C3C21 | S=C1N2CCC2C2CN12 | 197.307 | 55.3904 | 0.1493 | 2 | 1 | 28 | 32.27 |
CN1CC(=O)C11CC2NC1S2(=O)=O | CN1CC(=O)C12CC1NC2S1(=O)=O | false | CC1CC(C)C12CC1CC2C1(C)C | O=C1CNC12CC1NC2S1(=O)=O | 202.235 | 44.6165 | -1.6864 | 5 | 1 | 23 | 66.48 |
COS(=O)(=O)C1(CC1)OC(=O)C#C | C#CC(=O)OC1(S(=O)(=O)OC)CC1 | false | CCC(C)CC1(C(C)(C)CC)CC1 | C1CC1 | 204.203 | 42.8188 | -0.3709 | 5 | 0 | 21 | 69.67 |
CC1CC2C(CS2(=O)=O)C2CCC12 | CC1CC2C(CS2(=O)=O)C2CCC12 | true | CC1CC2C(CC2(C)C)C2CCC12 | O=S1(=O)CC2C3CCC3CCC21 | 200.303 | 51.0598 | 1.4656 | 2 | 0 | 29 | 34.14 |
ClC1=CC=CC2=C1CC=CCNC2 | Clc1cccc2c1CC=CCNC2 | false | CC1CCCC2CCCCCCC12 | C1=CCc2ccccc2CNC1 | 193.677 | 56.0027 | 2.5419 | 1 | 1 | 25 | 12.03 |
C=CCNC1(CC1)S(=O)(=O)N1CC1 | C=CCNC1(S(=O)(=O)N2CC2)CC1 | false | CCCCC1(C(C)(C)C2CC2)CC1 | O=S(=O)(C1CC1)N1CC1 | 202.279 | 50.6575 | -0.1025 | 3 | 1 | 27 | 49.18 |
CC1C2NCC1(O)C(=C)CS2(=O)=O | C=C1CS(=O)(=O)C2NCC1(O)C2C | false | CC1CC(C)(C)C2CCC1(C)C2C | C=C1CS(=O)(=O)C2CC1CN2 | 203.263 | 48.8313 | -0.7325 | 4 | 2 | 26 | 66.4 |
CNC1=NC2=C(OC=C2C)C=C1Cl | CNc1nc2c(C)coc2cc1Cl | false | CCC1CC2C(C)CCC2CC1C | c1cnc2ccoc2c1 | 196.637 | 53.3027 | 2.83132 | 3 | 1 | 22 | 38.06 |
NS(=O)(=O)C1OC2CC(O)CNC12 | NS(=O)(=O)C1OC2CC(O)CNC21 | false | CC1CCC2C(C1)CC2C(C)(C)C | C1CNC2COC2C1 | 208.239 | 44.1827 | -2.2774 | 5 | 3 | 25 | 101.65 |
OC1C2CC1C(O2)C1CNS1(=O)=O | O=S1(=O)NCC1C1OC2CC1C2O | false | CC1C2CC1C(C1CCC1(C)C)C2 | O=S1(=O)NCC1C1OC2CC1C2 | 205.235 | 43.4853 | -1.5638 | 4 | 2 | 24 | 75.63 |
CC#CC(N)C#CC1=NC=C(O)S1 | CC#CC(N)C#Cc1ncc(O)s1 | false | CCCC(C)CCC1CCC(C)C1 | c1cscn1 | 192.243 | 52.0822 | 0.5508 | 4 | 2 | 21 | 59.14 |
CCC1=CC=CC2(CC2)OS1(=O)=O | CCC1=CC=CC2(CC2)OS1(=O)=O | true | CCC1CCCC2(CC2)CC1(C)C | O=S1(=O)C=CC=CC2(CC2)O1 | 200.259 | 49.4838 | 1.7291 | 3 | 0 | 25 | 43.37 |
CC12CC3C1S(=O)(=O)NC3C1CC21 | CC12CC3C(NS(=O)(=O)C31)C1CC12 | false | CC1(C)CC2C3CC3C3(C)CC2C13 | O=S1(=O)NC2C3CC3C3CC2C31 | 199.275 | 47.4425 | 0.3325 | 2 | 1 | 26 | 46.17 |
C=C1CCC2CC2CC2=C1N=NS2 | C=C1CCC2CC2Cc2snnc21 | false | CC1CCC2CC2CC2CCCC12 | C=C1CCC2CC2Cc2snnc21 | 192.287 | 53.478 | 2.5237 | 3 | 0 | 25 | 25.78 |
CCN(C)S(=O)(=O)C(CO)C#CC | CC#CC(CO)S(=O)(=O)N(C)CC | false | CCCC(CC)C(C)(C)C(C)CC | 205.279 | 51.5476 | -0.3479 | 3 | 1 | 28 | 57.61 |
|
O=S1(=O)NCC1OCC1NCC=C1 | O=S1(=O)NCC1OCC1C=CCN1 | false | CC1(C)CCC1CCC1CCCC1 | O=S1(=O)NCC1OCC1C=CCN1 | 204.251 | 47.5932 | -1.2099 | 4 | 2 | 25 | 67.43 |
CCC1(N)C(C)=CC2=C1NSC2=N | CCC1(N)C(C)=Cc2c1[nH]sc2=N | false | CCC1(C)C(C)CC2C(C)CCC21 | N=c1s[nH]c2c1C=CC2 | 195.291 | 54.3318 | 1.53657 | 3 | 3 | 26 | 65.66 |
CC(C)(C#N)C1=COC(=O)S1(=O)=O | CC(C)(C#N)C1=COC(=O)S1(=O)=O | true | CCC(C)(C)C1CCC(C)C1(C)C | O=C1OC=CS1(=O)=O | 201.203 | 42.8778 | 0.94258 | 5 | 0 | 20 | 84.23 |
CC1CC2C(CC2=O)S(=O)(=O)N1C | CC1CC2C(=O)CC2S(=O)(=O)N1C | false | CC1CC2C1CC(C)C(C)C2(C)C | O=C1CC2C1CCNS2(=O)=O | 203.263 | 47.6638 | -0.0022 | 3 | 0 | 26 | 54.45 |
C=C1C=NOC1COC1=NC=CS1 | C=C1C=NOC1COc1nccs1 | false | CC1CCCC1CCC1CCCC1 | C=C1C=NOC1COc1nccs1 | 196.231 | 50.114 | 1.4627 | 5 | 0 | 21 | 43.71 |
CC1OC1C1N2C(=S)NCC12CO | CC1OC1C1N2C(=S)NCC12CO | true | CCC12CCC(C)C1C2C1CC1C | S=C1NCC2C(C3CO3)N12 | 200.263 | 50.3795 | -0.9229 | 3 | 2 | 25 | 47.8 |
ClC1=C2N(C=CNC2=O)C(=O)C=C1 | O=c1[nH]ccn2c(=O)ccc(Cl)c12 | false | CC1CCC(C)C2C(C)CCCC12 | O=c1[nH]ccn2c(=O)cccc12 | 196.593 | 49.2977 | 0.6412 | 3 | 1 | 18 | 54.34 |
CON=CC1=CSC=C1N(N)C=O | CON=Cc1cscc1N(N)C=O | false | CCCCC1CCCC1C(C)CC | c1ccsc1 | 199.235 | 51.6524 | 0.5649 | 5 | 1 | 22 | 67.92 |
C=COCOCCCC1=CN=CS1 | C=COCOCCCc1cncs1 | false | CCCCCCCCC1CCCC1 | c1cscn1 | 199.275 | 52.536 | 2.2099 | 4 | 0 | 26 | 31.35 |
N=C1N=CC2=C1C(CN1CC1)=NS2 | N=C1N=Cc2snc(CN3CC3)c21 | false | CC1CCC2CCC(CC3CC3)C12 | N=C1N=Cc2snc(CN3CC3)c21 | 192.247 | 51.8137 | 0.71657 | 4 | 1 | 21 | 52.11 |
CN1CCC(=C)C1(C)C1=NN=CS1 | C=C1CCN(C)C1(C)c1nncs1 | false | CC1CCC(C)C1(C)C1CCCC1 | C=C1CCNC1c1nncs1 | 195.291 | 53.648 | 1.645 | 4 | 0 | 26 | 29.02 |
CS(=O)(=O)C12CC3C4C3N(CC14)C2 | CS(=O)(=O)C12CC3C4C3N(CC41)C2 | false | CC(C)(C)C12CC3CC1C1C(C2)C31 | C1C2CN3CC2C2C1C23 | 199.275 | 48.0228 | -0.2665 | 3 | 0 | 26 | 37.38 |
CC12CN1C1C(C=CS1(=O)=O)C2O | CC12CN1C1C(C=CS1(=O)=O)C2O | true | CC1C2CCC(C)(C)C2C2CC12C | O=S1(=O)C=CC2CC3CN3C21 | 201.247 | 46.4556 | -0.6804 | 4 | 1 | 24 | 57.38 |
O=S(=O)(OCC1CO1)C1CC1C#C | C#CC1CC1S(=O)(=O)OCC1CO1 | false | CCC1CC1C(C)(C)CCC1CC1 | O=S(=O)(OCC1CO1)C1CC1 | 202.231 | 45.3398 | -0.2467 | 4 | 0 | 23 | 55.9 |
C=NNC1C=CNS(=O)(=O)C11CO1 | C=NNC1C=CNS(=O)(=O)C12CO2 | false | CCCC1CCCC(C)(C)C12CC2 | O=S1(=O)NC=CCC12CO2 | 203.223 | 46.3512 | -1.2666 | 5 | 2 | 22 | 83.09 |
O=S1(=O)NC2CNCC12CC1CO1 | O=S1(=O)NC2CNCC21CC1CO1 | false | CC1(C)CC2CCCC21CC1CC1 | O=S1(=O)NC2CNCC21CC1CO1 | 204.251 | 45.8012 | -1.5811 | 4 | 2 | 25 | 70.73 |
O=C1NSC=C1C1=NOCC2CN12 | O=c1[nH]scc1C1=NOCC2CN12 | false | CC1CCCC1C1CCCC2CC21 | O=c1[nH]scc1C1=NOCC2CN12 | 197.219 | 47.9227 | -0.1876 | 5 | 1 | 20 | 57.46 |
NC1=C2C=NS(=O)(=O)N=C2OC1=C | C=c1oc2c(c1N)C=NS(=O)(=O)N=2 | false | CC1CC2CC(C)(C)CCC2C1C | C=c1cc2c(o1)=NS(=O)(=O)N=C2 | 199.191 | 45.9372 | -1.431 | 4 | 1 | 18 | 98.02 |
C=C1C(C=O)=C(NC=N)OS1(=O)=O | C=C1C(C=O)=C(NC=N)OS1(=O)=O | true | CCCC1CC(C)(C)C(C)C1CC | C=C1C=COS1(=O)=O | 202.191 | 44.1542 | -0.53273 | 5 | 2 | 19 | 96.32 |
CC1(C)C(OC=C)C2=CSC(=O)N12 | C=COC1c2csc(=O)n2C1(C)C | false | CCCC1C2CCC(C)C2C1(C)C | O=c1scc2n1CC2 | 197.259 | 51.924 | 1.8597 | 4 | 0 | 24 | 31.23 |
CC=C1C(N)C(=O)ON1S(C)(=O)=O | CC=C1C(N)C(=O)ON1S(C)(=O)=O | true | CCC1C(C)C(C)CC1C(C)(C)C | C=C1CC(=O)ON1 | 206.223 | 44.5072 | -1.0491 | 5 | 1 | 23 | 89.7 |
CCN=C1SC(=O)N2OC=CCN12 | CCN=c1sc(=O)n2n1CC=CO2 | false | CCCC1CC(C)C2CCCCC12 | N=c1sc(=O)n2n1CC=CO2 | 199.235 | 48.393 | -0.4122 | 6 | 0 | 22 | 48.52 |
CCC(C)(N)CC1=CC(Cl)=C(N)S1 | CCC(C)(N)Cc1cc(Cl)c(N)s1 | false | CCC(C)(C)CC1CC(C)C(C)C1 | c1ccsc1 | 218.753 | 60.3288 | 2.6536 | 3 | 2 | 28 | 52.04 |
CC1OC=C(CC2=NC=NS2)C1N | CC1OC=C(Cc2ncns2)C1N | false | CC1CCC(CC2CCCC2)C1C | C1=C(Cc2ncns2)CCO1 | 197.263 | 50.2184 | 0.7105 | 5 | 1 | 24 | 61.03 |
NCC1=C(N=NS1)C1=CCC(N)C1 | NCc1snnc1C1=CCC(N)C1 | false | CCC1CCCC1C1CCC(C)C1 | C1=C(c2csnn2)CCC1 | 196.279 | 52.9868 | 0.5013 | 5 | 2 | 25 | 77.82 |
CC12CS(=O)(=O)C1C(NCC2)C=C | C=CC1NCCC2(C)CS(=O)(=O)C12 | false | CCC1CCCC2(C)CC(C)(C)C12 | O=S1(=O)CC2CCNCC21 | 201.291 | 52.2865 | 0.3376 | 3 | 1 | 28 | 46.17 |
CN1NC(=O)C(CN)C2=C1SC=N2 | CN1NC(=O)C(CN)c2ncsc21 | false | CCC1C(C)CC(C)C2CCCC12 | O=C1Cc2ncsc2NN1 | 198.251 | 50.4551 | -0.3336 | 5 | 2 | 23 | 71.25 |
CCC1=C2C(OC1)C(=N)NS2(=O)=O | CCC1=C2C(OC1)C(=N)NS2(=O)=O | true | CCC1CCC2C(C)CC(C)(C)C12 | N=C1NS(=O)(=O)C2=CCOC12 | 202.235 | 46.8392 | -0.04043 | 4 | 2 | 23 | 79.25 |
CCC(=CC)C1NS(=O)(=O)OC1C | CC=C(CC)C1NS(=O)(=O)OC1C | false | CCC(CC)C1CC(C)(C)CC1C | O=S1(=O)NCCO1 | 205.279 | 50.4385 | 0.9644 | 3 | 1 | 28 | 55.4 |
CC(C)C1=CN2N(C1)C=C(Cl)C2=N | CC(C)C1=Cn2c(=N)c(Cl)cn2C1 | false | CC(C)C1CC2CC(C)C(C)C2C1 | N=c1ccn2n1C=CC2 | 197.669 | 52.3977 | 1.93297 | 3 | 1 | 25 | 33.71 |
CC(CC1=CC(Cl)=C(C)N=N1)C=O | Cc1nnc(CC(C)C=O)cc1Cl | false | CCC(C)CC1CCC(C)C(C)C1 | c1ccnnc1 | 198.653 | 50.711 | 1.81592 | 3 | 0 | 24 | 42.85 |
O=S1(=O)CCC23CCC(CC2=C1)N3 | O=S1(=O)C=C2CC3CCC2(CC1)N3 | false | CC1(C)CCC23CCC(CC2C1)C3 | O=S1(=O)C=C2CC3CCC2(CC1)N3 | 199.275 | 49.9925 | 0.5833 | 3 | 1 | 26 | 46.17 |
COC1=NC(=NS1)C(=CC)C1CC1 | CC=C(c1nsc(OC)n1)C1CC1 | false | CCC1CCC(C(CC)C2CC2)C1 | C=C(c1ncsn1)C1CC1 | 196.275 | 52.836 | 2.36 | 4 | 0 | 25 | 35.01 |
CCC1CC2C1OS(=O)(=O)C2C=C | C=CC1C2CC(CC)C2OS1(=O)=O | false | CCC1CC2C1CC(C)(C)C2CC | O=S1(=O)CC2CCC2O1 | 202.275 | 49.6658 | 1.3157 | 3 | 0 | 27 | 43.37 |
CCC1=NSC2=C1N=NN2C(C)=O | CCc1nsc2c1nnn2C(C)=O | false | CCC1CCC2C(C(C)C)CCC12 | c1nsc2[nH]nnc12 | 196.235 | 48.8785 | 1.1103 | 6 | 0 | 21 | 60.67 |
CC(C)(CCN)C(=O)NS(C)(=O)=O | CC(C)(CCN)C(=O)NS(C)(=O)=O | true | CCCC(C)(C)C(C)CC(C)(C)C | 208.283 | 50.4389 | -0.5628 | 4 | 2 | 29 | 89.26 |
|
C=CC1(C#N)C2NC2C2=C1SN=C2 | C=CC1(C#N)c2sncc2C2NC21 | false | CCC1(CC)C2CCCC2C2CC21 | c1nsc2c1C1NC1C2 | 189.243 | 49.2667 | 1.11698 | 4 | 1 | 20 | 58.62 |
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