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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COC=C1CC(N)S(=O)(=O)N1OC | COC=C1CC(N)S(=O)(=O)N1OC | true | CCCC1CC(C)C(C)(C)C1CC | C=C1CCS(=O)(=O)N1 | 208.239 | 45.4522 | -0.6441 | 5 | 1 | 25 | 81.86 |
O=C1CC2CC1ONS(=O)(=O)CC2 | O=C1CC2CCS(=O)(=O)NOC1C2 | false | CC1CC2CCC(C)(C)CCC1C2 | O=C1CC2CCS(=O)(=O)NOC1C2 | 205.235 | 44.1435 | -0.4112 | 4 | 1 | 24 | 72.47 |
NC1=NSC2=C1COCC=CC2=O | Nc1nsc2c1COCC=CC2=O | false | CC1CCC2C(C)CCCCCC12 | O=C1C=CCOCc2cnsc21 | 196.231 | 49.6529 | 0.9944 | 5 | 1 | 21 | 65.21 |
CC1=CCC2=NNC(=S)NCCN12 | CC1=CCC2=NNC(=S)NCCN12 | true | CC1CCCC2C(C)CCC2CC1 | S=C1NCCN2C=CCC2=NN1 | 196.279 | 56.2514 | 0.3871 | 3 | 2 | 25 | 39.66 |
NC1=CC(=O)SN1CC(=C)NC=N | C=C(Cn1sc(=O)cc1N)NC=N | false | CCCC(C)CC1CC(C)CC1C | O=c1cc[nH]s1 | 198.251 | 54.0508 | 0.20237 | 5 | 3 | 23 | 83.9 |
CCC(O)(C1CCC1)C1=CC=CS1 | CCC(O)(c1cccs1)C1CCC1 | false | CCC(C)(C1CCCC1)C1CCC1 | c1csc(CC2CCC2)c1 | 196.315 | 55.8478 | 3.1458 | 2 | 1 | 29 | 20.23 |
CC1C2CC1S(=O)(=O)N2N=CC=C | C=CC=NN1C2CC(C2C)S1(=O)=O | false | CCCCC1C2CC(C2C)C1(C)C | O=S1(=O)NC2CC1C2 | 200.263 | 50.8048 | 0.5806 | 3 | 0 | 25 | 49.74 |
CC=C(C)C(=O)C(=N)N(O)C(N)=S | CC=C(C)C(=O)C(=N)N(O)C(N)=S | true | CCC(C)C(C)C(C)C(C)C(C)C | 201.251 | 52.5756 | 0.43377 | 4 | 3 | 24 | 90.41 |
|
CC1CN2C=NC3=C(N=CS3)C2=C1 | CC1C=C2c3ncsc3N=CN2C1 | false | CC1CC2CCC3CCCC3C2C1 | C1=Nc2scnc2C2=CCCN12 | 191.259 | 54.113 | 2.1091 | 4 | 0 | 22 | 28.49 |
CNC1C(O)C(C=C)=C(C)S1(=O)=O | C=CC1=C(C)S(=O)(=O)C(NC)C1O | false | CCC1C(C)C(CC)C(C)(C)C1C | O=S1(=O)C=CCC1 | 203.263 | 50.6713 | -0.2188 | 4 | 2 | 26 | 66.4 |
NC(=N)CC1=CC(ONC=N)=CS1 | N=CNOc1csc(CC(=N)N)c1 | false | CCCCC1CCC(CC(C)C)C1 | c1ccsc1 | 198.251 | 52.4845 | 0.71704 | 4 | 4 | 23 | 94.98 |
O=C1CC2(NCC3=C2C=NS3)C=C1 | O=C1C=CC2(C1)NCc1sncc12 | false | CC1CCC2(CCC3CCCC32)C1 | O=C1C=CC2(C1)NCc1sncc12 | 192.243 | 49.3957 | 0.9706 | 4 | 1 | 21 | 41.99 |
CC12CC(C=C1)C(N)C1=CSC=C21 | CC12C=CC(C1)C(N)c1cscc12 | false | CC1C2CCC(C)(C2)C2CCCC12 | C1=CC2CC1Cc1cscc12 | 191.299 | 55.8464 | 2.5953 | 2 | 1 | 26 | 26.02 |
COS(=O)(=O)NCC(CN)C(C)O | COS(=O)(=O)NCC(CN)C(C)O | true | CCC(CCC(C)(C)CC)C(C)C | 212.271 | 48.1567 | -1.5771 | 5 | 3 | 29 | 101.65 |
|
CC1C(CCC=C)C1C1=CSC=C1 | C=CCCC1C(C)C1c1ccsc1 | false | CCCCC1C(C)C1C1CCCC1 | c1cc(C2CC2)cs1 | 192.327 | 59.145 | 4.0638 | 1 | 0 | 29 | 0 |
CC1CN1C1CC1C=CS(N)(=O)=O | CC1CN1C1CC1C=CS(N)(=O)=O | true | CC1CC1C1CC1CCC(C)(C)C | C1CC1N1CC1 | 202.279 | 50.3102 | -0.1188 | 3 | 1 | 27 | 63.17 |
NC1C(O)C2OC3=C(SC(=N)N3)C12 | N=c1[nH]c2c(s1)C1C(N)C(O)C1O2 | false | CC1CC2CC3C(C)C(C)C3C2C1 | N=c1[nH]c2c(s1)C1CCC1O2 | 199.235 | 45.6636 | -0.89793 | 5 | 4 | 22 | 95.12 |
CCC1=CSC(=NCC2CN2)N1O | CCc1csc(=NCC2CN2)n1O | false | CCC1CCC(CCC2CC2)C1C | c1csc(=NCC2CN2)[nH]1 | 199.279 | 51.0922 | 0.2218 | 5 | 2 | 26 | 59.46 |
CCCN1SC(=NN(C)C=O)N=C1 | CCCn1cnc(=NN(C)C=O)s1 | false | CCCC1CCC(CC(C)CC)C1 | N=c1nc[nH]s1 | 200.267 | 49.785 | 0.2585 | 5 | 0 | 25 | 50.49 |
CCC1CNC2=C(N=NS2)C(=O)C1 | CCC1CNc2snnc2C(=O)C1 | false | CCC1CCC2CCCC2C(C)C1 | O=C1CCCNc2snnc21 | 197.263 | 51.1272 | 1.5626 | 5 | 1 | 24 | 54.88 |
CS(=O)(=O)C=NNC1=CC=NC=N1 | CS(=O)(=O)C=NNc1ccncn1 | false | CC(C)(C)CCCC1CCCCC1 | c1cncnc1 | 200.223 | 48.9905 | -0.1236 | 6 | 1 | 21 | 84.31 |
OCC1=C(Cl)C=C(CC2COC2)S1 | OCc1sc(CC2COC2)cc1Cl | false | CCC1CC(CC2CCC2)CC1C | c1csc(CC2COC2)c1 | 218.705 | 53.2648 | 2.0827 | 3 | 1 | 24 | 29.46 |
CC12C3CS(=O)(=O)C1NCC2=NN3 | CC12C3=NNC1CS(=O)(=O)C2NC3 | false | CC1(C)CC2CCC3CCC1C32C | O=S1(=O)CC2NN=C3CNC1C32 | 201.251 | 48.0432 | -1.3218 | 5 | 2 | 24 | 70.56 |
CC1(C)CN1CCNC(=S)NC=O | CC1(C)CN1CCNC(=S)NC=O | true | CCCC(C)CCCC1CC1(C)C | C1CN1 | 201.295 | 55.4524 | -0.2989 | 3 | 2 | 28 | 44.14 |
O=S1(=O)OCCC#CC2CC2CO1 | O=S1(=O)OCCC#CC2CC2CO1 | true | CC1(C)CCCCCC2CC2CC1 | O=S1(=O)OCCC#CC2CC2CO1 | 202.231 | 44.8138 | 0.3076 | 4 | 0 | 23 | 52.6 |
CCC1C2OC3=NSC=C3C(N)C12 | CCC1C2Oc3nscc3C(N)C12 | false | CCC1C2CC3CCCC3C(C)C12 | c1snc2c1CC1CC1O2 | 196.275 | 50.7294 | 1.5599 | 4 | 1 | 25 | 48.14 |
CC1(COC=CS1(=O)=O)C=CC#N | CC1(C=CC#N)COC=CS1(=O)=O | false | CCCCC1(C)CCCCC1(C)C | O=S1(=O)C=COCC1 | 199.231 | 47.1698 | 0.74108 | 4 | 0 | 22 | 67.16 |
CC1=C(C)C(CN)N(O)S(=O)(=O)C1 | CC1=C(C)C(CN)N(O)S(=O)(=O)C1 | true | CCC1C(C)C(C)CC(C)(C)C1C | O=S1(=O)CC=CCN1 | 206.267 | 48.6287 | -0.3153 | 4 | 2 | 27 | 83.63 |
CC(C)N1C(N)=CC2=CSC(N)=C12 | CC(C)n1c(N)cc2csc(N)c21 | false | CC(C)C1C(C)CC2CCC(C)C21 | c1cc2cscc2[nH]1 | 195.291 | 59.0248 | 2.4481 | 4 | 2 | 26 | 56.97 |
COC1CCC1C1=NSC(O)=C1O | COC1CCC1c1nsc(O)c1O | false | CCC1CCC1C1CCC(C)C1C | c1cc(C2CCC2)ns1 | 201.247 | 48.2156 | 1.4467 | 5 | 2 | 24 | 62.58 |
CCC1C(=O)C=CC11CS(=O)(=O)C1 | CCC1C(=O)C=CC12CS(=O)(=O)C2 | false | CCC1C(C)CCC12CC(C)(C)C2 | O=C1C=CC2(C1)CS(=O)(=O)C2 | 200.259 | 49.0148 | 0.5663 | 3 | 0 | 25 | 51.21 |
O=C1CC=CCC(=CC#N)S1(=O)=O | N#CC=C1CC=CCC(=O)S1(=O)=O | false | CCCC1CCCCC(C)C1(C)C | C=C1CC=CCC(=O)S1(=O)=O | 197.215 | 45.9968 | 0.68528 | 4 | 0 | 20 | 75 |
OCC12CC(N1)C1C(CS1(=O)=O)C2 | O=S1(=O)CC2CC3(CO)CC(N3)C21 | false | CCC12CC(C1)C1C(C2)CC1(C)C | O=S1(=O)CC2CC3CC(N3)C21 | 203.263 | 47.0393 | -1.1037 | 4 | 2 | 26 | 66.4 |
CC1=NC(CC#C)=C(S1)C=CC#C | C#CC=Cc1sc(C)nc1CC#C | false | CCCCC1CC(C)CC1CCC | c1cscn1 | 187.267 | 57.255 | 2.27362 | 2 | 0 | 22 | 12.89 |
NC(=S)N(C=C)C(C1CC1)C1CN1 | C=CN(C(N)=S)C(C1CC1)C1CN1 | false | CCC(C(C)C)C(C1CC1)C1CC1 | C1CC1CC1CN1 | 197.307 | 57.1241 | 0.4259 | 2 | 2 | 28 | 51.2 |
CCC1CC(=C)CC2NC(=S)NC12 | C=C1CC(CC)C2NC(=S)NC2C1 | false | CCC1CC(C)CC2CC(C)CC12 | C=C1CCC2NC(=S)NC2C1 | 196.319 | 58.6004 | 1.5775 | 1 | 2 | 29 | 24.06 |
CCCCC1(N)C=CC2=NSN=C12 | CCCCC1(N)C=Cc2nsnc21 | false | CCCCC1(C)CCC2CCCC21 | C1=Cc2nsnc2C1 | 195.291 | 54.3334 | 1.9091 | 4 | 1 | 26 | 51.8 |
O=S1(=O)C2C3OC4COC(C23)C1O4 | O=S1(=O)C2OC3COC2C2C(O3)C21 | false | CC1(C)C2CC3CCC2C2C(C3)C21 | O=S1(=O)C2OC3COC2C2C(O3)C21 | 204.203 | 39.4718 | -1.1204 | 5 | 0 | 21 | 61.83 |
CC=C(CCN)C(N)C1=CSC=N1 | CC=C(CCN)C(N)c1cscn1 | false | CCCC(CC)C(C)C1CCCC1 | c1cscn1 | 197.307 | 56.4708 | 1.438 | 4 | 2 | 28 | 64.93 |
ON=C(NC1=CC=CC1)S(O)(=O)=O | O=S(=O)(O)C(=NO)NC1=CC=CC1 | false | CCC(CC1CCCC1)C(C)(C)C | C1=CCC=C1 | 204.207 | 45.7458 | 0.0528 | 4 | 3 | 21 | 98.99 |
CC1OC2C(C)=NOC1CS2(=O)=O | CC1=NOC2CS(=O)(=O)C1OC2C | false | CC1CC2C(C)CCC1CC2(C)C | O=S1(=O)CC2COC1C=NO2 | 205.235 | 46.1038 | -0.0793 | 5 | 0 | 24 | 64.96 |
CNC(=S)N1C=NC=C1C=CC=O | CNC(=S)n1cncc1C=CC=O | false | CCCCC1CCCC1C(C)CC | c1c[nH]cn1 | 195.247 | 54.3807 | 0.4476 | 4 | 1 | 22 | 46.92 |
CC=CN(CC(C)C=C)S(C)(=O)=O | C=CC(C)CN(C=CC)S(C)(=O)=O | false | CCCC(CC(C)CC)C(C)(C)C | 203.307 | 55.7248 | 1.6037 | 2 | 0 | 30 | 37.38 |
|
NC12CC3OC(C1)ONS(=O)(=O)C23 | NC12CC3ONS(=O)(=O)C1C(C2)O3 | false | CC1(C)CCC2CC3CC(C)(C2)C31 | O=S1(=O)NOC2CC3CC(O2)C31 | 206.223 | 41.7419 | -1.5642 | 5 | 2 | 23 | 90.65 |
COC1=NSC2=C1ON=C2C(C)C | COc1nsc2c(C(C)C)noc12 | false | CCC1CCC2C(C(C)C)CCC12 | c1nsc2cnoc12 | 198.247 | 50.322 | 2.4163 | 5 | 0 | 23 | 48.15 |
CC1=COC(=NOCC=O)C(Cl)=C1 | Cc1coc(=NOCC=O)c(Cl)c1 | false | CCCCCC1CCC(C)CC1C | N=c1cccco1 | 201.609 | 46.034 | 1.27262 | 4 | 0 | 21 | 51.8 |
CON=CC1C2CC(=N)NC(=S)N12 | CON=CC1C2CC(=N)NC(=S)N12 | true | CCCCC1C2CC(C)CC(C)C12 | N=C1CC2CN2C(=S)N1 | 198.251 | 52.9934 | -0.07313 | 4 | 2 | 23 | 60.48 |
CCC12CC(=O)C(NC(=S)N1)C2C | CCC12CC(=O)C(NC(=S)N1)C2C | true | CCC12CC(C)CC(C(C)C1)C2C | O=C1CC2CC1NC(=S)N2 | 198.291 | 54.4674 | 0.5904 | 2 | 2 | 27 | 41.13 |
NN1C(=C)C=CC2CC=NN2C1=S | C=C1C=CC2CC=NN2C(=S)N1N | false | CC1CCC2CCCC2C(C)C1C | C=C1C=CC2CC=NN2C(=S)N1 | 194.263 | 55.6404 | 0.5906 | 3 | 1 | 23 | 44.86 |
ClC1=CSC2=C1C(CC=O)OC=C2 | O=CCC1OC=Cc2scc(Cl)c21 | false | CCCC1CCCC2CCC(C)C12 | C1=Cc2sccc2CO1 | 214.673 | 52.87 | 3.0325 | 3 | 0 | 20 | 26.3 |
CC(C=O)C1(OC1C)S(=O)(=O)C#N | CC(C=O)C1(S(=O)(=O)C#N)OC1C | false | CCC(C)C1(C(C)(C)CC)CC1C | C1CO1 | 203.219 | 43.0388 | -0.16772 | 5 | 0 | 22 | 87.53 |
CC=NOC(C)(C)C1=CC(N)=NS1 | CC=NOC(C)(C)c1cc(N)ns1 | false | CCCCC(C)(C)C1CCC(C)C1 | c1cnsc1 | 199.279 | 54.8034 | 1.9827 | 5 | 1 | 26 | 60.5 |
CC1C2CS(=O)(=O)OC2(C)C1C#C | C#CC1C(C)C2CS(=O)(=O)OC12C | false | CCC1C(C)C2CC(C)(C)CC12C | O=S1(=O)CC2CCC2O1 | 200.259 | 48.2538 | 0.6204 | 3 | 0 | 25 | 43.37 |
OC(=O)C1=C2OCCC2NC(=S)N1 | O=C(O)C1=C2OCCC2NC(=S)N1 | false | CC1CC2CCCC2C(C(C)C)C1 | S=C1NC=C2OCCC2N1 | 200.219 | 47.8882 | -0.4508 | 3 | 3 | 21 | 70.59 |
CNC1=C(C)C(O)=C2CCC2=C1Cl | CNc1c(C)c(O)c2c(c1Cl)CC2 | false | CCC1C(C)C(C)C2CCC2C1C | c1ccc2c(c1)CC2 | 197.665 | 54.8085 | 2.49432 | 2 | 2 | 25 | 32.26 |
COC(=CC)C(C)N1SC=NC1=O | CC=C(OC)C(C)n1scnc1=O | false | CCC(CC)C(C)C1CCCC1C | O=c1ncs[nH]1 | 200.263 | 51.851 | 1.416 | 5 | 0 | 25 | 44.12 |
CNC(C=C)S(=O)(=O)C(=C)NC=O | C=CC(NC)S(=O)(=O)C(=C)NC=O | false | CCCC(C)C(C)(C)C(CC)CC | 204.251 | 50.3042 | -0.6501 | 4 | 2 | 25 | 75.27 |
|
CN(C)C1CS(=O)(=O)NNC1C=O | CN(C)C1CS(=O)(=O)NNC1C=O | true | CCC1CCC(C)(C)CC1C(C)C | O=S1(=O)CCCNN1 | 207.255 | 47.3852 | -2.0783 | 5 | 2 | 26 | 78.51 |
CCN1N2CC2C(=O)C=NNC1=S | CCN1C(=S)NN=CC(=O)C2CN21 | false | CCC1C(C)CCCC(C)C2CC12 | O=C1C=NNC(=S)NN2CC12 | 198.251 | 52.1067 | -0.6495 | 4 | 1 | 23 | 47.71 |
CC1=CC2=C(CC3CN4CC4C23)S1 | Cc1cc2c(s1)CC1CN3CC3C21 | false | CC1CC2CC3CC4CC4C3C2C1 | c1cc2c(s1)CC1CN3CC3C21 | 191.299 | 54.352 | 2.01022 | 2 | 0 | 26 | 3.01 |
CS(=O)(=O)C(CO)=C1COCOC1 | CS(=O)(=O)C(CO)=C1COCOC1 | true | CCC(C1CCCCC1)C(C)(C)C | C=C1COCOC1 | 208.235 | 45.7266 | -0.7183 | 5 | 1 | 25 | 72.83 |
OC1=CC2=C(N1)C(C=O)=C(S2)C=C | C=Cc1sc2cc(O)[nH]c2c1C=O | false | CCC1CC2CC(C)CC2C1CC | c1cc2sccc2[nH]1 | 193.227 | 53.319 | 2.3905 | 3 | 2 | 20 | 53.09 |
CNC(C1CNC1C)C1=CC=CS1 | CNC(c1cccs1)C1CNC1C | false | CCC(C1CCCC1)C1CCC1C | c1csc(CC2CNC2)c1 | 196.319 | 57.0744 | 1.6165 | 3 | 2 | 29 | 24.06 |
NN=CC1(COS1(=O)=O)C#CC=C | C=CC#CC1(C=NN)COS1(=O)=O | false | CCCCC1(CCC)CCC1(C)C | O=S1(=O)CCO1 | 200.219 | 48.2552 | -0.7809 | 5 | 1 | 21 | 81.75 |
N=C1CC2NNS(=O)(=O)CC2=CN1 | N=C1CC2NNS(=O)(=O)CC2=CN1 | true | CC1CCC2CC(C)(C)CCC2C1 | N=C1CC2NNS(=O)(=O)CC2=CN1 | 202.239 | 47.4086 | -1.35293 | 4 | 4 | 23 | 94.08 |
CNS(=O)(=O)NC1C2CC(=O)C1N2 | CNS(=O)(=O)NC1C2CC(=O)C1N2 | true | CCC(C)(C)CC1C2CC(C)C1C2 | O=C1CC2CC1N2 | 205.239 | 45.2389 | -2.278 | 4 | 3 | 24 | 87.3 |
CC1(N)C=CC=NOS(=O)(=O)C1N | CC1(N)C=CC=NOS(=O)(=O)C1N | true | CC1C(C)(C)CCCCCC1(C)C | O=S1(=O)CCC=CC=NO1 | 205.239 | 48.2046 | -1.1094 | 6 | 2 | 24 | 107.77 |
CC1C2CC(O)(C=O)S(=O)(=O)CN12 | CC1C2CC(O)(C=O)S(=O)(=O)CN12 | true | CCC1(C)CC2C(C)C2CC1(C)C | O=S1(=O)CCC2CN2C1 | 205.235 | 44.5066 | -1.2774 | 5 | 1 | 24 | 74.45 |
CC1C2CCN(O)C(=S)NC1C2C | CC1C2CCN(O)C(=S)NC1C2C | true | CC1CCC2C(C)C(CC1C)C2C | S=C1NCCC2CC(C2)N1 | 200.307 | 54.4492 | 1.2264 | 2 | 2 | 29 | 35.5 |
ClC1=CC(=NC=C1ONC=N)C#N | N#Cc1cc(Cl)c(ONC=N)cn1 | false | CCCCC1CCC(CC)CC1C | c1ccncc1 | 196.597 | 46.5094 | 1.09715 | 4 | 2 | 18 | 81.79 |
CCCOCCNS(=O)(=O)C=NN | CCCOCCNS(=O)(=O)C=NN | true | CCCCCCCC(C)(C)CCC | 209.271 | 50.7119 | -0.7656 | 5 | 2 | 28 | 93.78 |
|
CC=C1C2NCCC(C2O)S1(=O)=O | CC=C1C2NCCC(C2O)S1(=O)=O | true | CCC1C2CCCC(C2C)C1(C)C | C=C1C2CC(CCN2)S1(=O)=O | 203.263 | 48.8793 | -0.59 | 4 | 2 | 26 | 66.4 |
NC1=C(Cl)C(CON=C)=C(N1)C#C | C#Cc1[nH]c(N)c(Cl)c1CON=C | false | CCCCC1C(CC)CC(C)C1C | c1cc[nH]c1 | 197.625 | 52.4881 | 1.3638 | 3 | 2 | 21 | 63.4 |
CN1NS(=O)(=O)NCC1C(O)C=C | C=CC(O)C1CNS(=O)(=O)NN1C | false | CCC(C)C1CCC(C)(C)CC1C | O=S1(=O)NCCNN1 | 207.255 | 47.813 | -1.8137 | 4 | 3 | 26 | 81.67 |
C=CC(=C)N1C=CSC1=NN1CC1 | C=CC(=C)n1ccsc1=NN1CC1 | false | CCC(C)C1CCCC1CC1CC1 | c1csc(=NN2CC2)[nH]1 | 193.275 | 54.972 | 1.3376 | 4 | 0 | 24 | 20.3 |
COC12CC1S(=O)(=O)N(CCN)O2 | COC12CC1S(=O)(=O)N(CCN)O2 | true | CCCC1CC2(CC)CC2C1(C)C | O=S1(=O)NOC2CC21 | 208.239 | 43.9102 | -1.3629 | 5 | 1 | 25 | 81.86 |
COC1=CC(=O)C(=C)S(=O)(=O)NC1 | C=C1C(=O)C=C(OC)CNS1(=O)=O | false | CCC1CCC(C)(C)C(C)C(C)C1 | C=C1C(=O)C=CCNS1(=O)=O | 203.219 | 46.1615 | -0.4675 | 4 | 1 | 22 | 72.47 |
CC(C)=CN(O)S(=O)(=O)NC=NO | CC(C)=CN(O)S(=O)(=O)NC=NO | true | CCCCC(C)(C)C(C)CC(C)C | 209.227 | 45.3905 | -0.1468 | 5 | 3 | 24 | 102.23 |
|
CC1=C(COC(C#N)S1(=O)=O)C#N | CC1=C(C#N)COC(C#N)S1(=O)=O | false | CCC1CCC(CC)C(C)(C)C1C | O=S1(=O)C=CCOC1 | 198.203 | 42.5858 | 0.07866 | 5 | 0 | 19 | 90.95 |
NC(=S)N(O)C1=C(C=C)C(O)C=C1 | C=CC1=C(N(O)C(N)=S)C=CC1O | false | CCC1C(C)CCC1C(C)C(C)C | C1=CCC=C1 | 198.247 | 52.7807 | 0.292 | 3 | 3 | 23 | 69.72 |
CC1C(N1CC(C)(C)O)S(N)(=O)=O | CC1C(S(N)(=O)=O)N1CC(C)(C)O | false | CC1C(CC(C)(C)C)C1C(C)(C)C | C1CN1 | 208.283 | 49.361 | -0.924 | 4 | 2 | 29 | 83.4 |
CCCC1=C(Cl)C(=CO1)C(N)=CO | CCCc1occ(C(N)=CO)c1Cl | false | CCCC1CCC(C(C)CC)C1C | c1ccoc1 | 201.653 | 52.5062 | 2.7006 | 3 | 2 | 25 | 59.39 |
NC(=O)N1CS(=O)(=O)CC11CNC1 | NC(=O)N1CS(=O)(=O)CC12CNC2 | false | CC(C)C1CC(C)(C)CC12CCC2 | O=S1(=O)CNC2(CNC2)C1 | 205.239 | 45.6769 | -1.905 | 4 | 2 | 24 | 92.5 |
CCCS(=O)(=O)C12CC1CC=NO2 | CCCS(=O)(=O)C12CC1CC=NO2 | true | CCCC(C)(C)C12CCCCC1C2 | C1=NOC2CC2C1 | 203.263 | 49.1098 | 0.9335 | 4 | 0 | 26 | 55.73 |
CCC=CC=COC(C)S(N)(=O)=O | CCC=CC=COC(C)S(N)(=O)=O | true | CCCCCCCC(C)C(C)(C)C | 205.279 | 52.2252 | 1.1174 | 3 | 1 | 28 | 69.39 |
|
CC(C)C1(COC1C#N)S(C)(=O)=O | CC(C)C1(S(C)(=O)=O)COC1C#N | false | CCC1CCC1(C(C)C)C(C)(C)C | C1COC1 | 203.263 | 47.7658 | 0.34818 | 4 | 0 | 26 | 67.16 |
N=CN1CCC(C1)OC1=NSC=C1 | N=CN1CCC(Oc2ccsn2)C1 | false | CCC1CCC(CC2CCCC2)C1 | c1cc(OC2CCNC2)ns1 | 197.263 | 51.5037 | 1.20327 | 4 | 1 | 24 | 49.21 |
NCC1=CC=C2OC=C(O)C2=C1Cl | NCc1ccc2occ(O)c2c1Cl | false | CCC1CCC2CCC(C)C2C1C | c1ccc2occc2c1 | 197.621 | 50.7802 | 2.2505 | 3 | 2 | 21 | 59.39 |
NC1=CN=CN1S(=O)(=O)C=CCO | Nc1cncn1S(=O)(=O)C=CCO | false | CCCCC(C)(C)C1CCCC1C | c1c[nH]cn1 | 203.223 | 47.183 | -0.8508 | 6 | 2 | 22 | 98.21 |
NCC1(CC1S(=O)(=O)NC=C)C=C | C=CNS(=O)(=O)C1CC1(C=C)CN | false | CCCC(C)(C)C1CC1(CC)CC | C1CC1 | 202.279 | 52.3419 | -0.0473 | 3 | 2 | 27 | 72.19 |
CC1=NNS(=O)(=O)C(ON=C)C1O | C=NOC1C(O)C(C)=NNS1(=O)=O | false | CCCC1C(C)C(C)CCC1(C)C | O=S1(=O)CCC=NN1 | 207.211 | 45.5933 | -1.3855 | 6 | 2 | 22 | 100.35 |
CCC1OC1C1=CC(SN1O)=NN | CCC1OC1c1cc(=NN)sn1O | false | CCC1CC(C)C(C2CC2CC)C1 | N=c1cc(C2CO2)[nH]s1 | 201.251 | 47.1489 | 0.4112 | 6 | 2 | 24 | 76.07 |
O=S1(=O)CNC1C(OC1CC1)C#N | N#CC(OC1CC1)C1NCS1(=O)=O | false | CCC(CC1CC1)C1CCC1(C)C | O=S1(=O)CNC1COC1CC1 | 202.235 | 44.2185 | -0.64082 | 5 | 1 | 23 | 79.19 |
O=C1NC2C=CC3NC3C2S1(=O)=O | O=C1NC2C=CC3NC3C2S1(=O)=O | true | CC1CC2CCC3CC3C2C1(C)C | O=C1NC2C=CC3NC3C2S1(=O)=O | 200.219 | 44.8792 | -1.2282 | 4 | 2 | 21 | 85.18 |
COC=CN1C(SN=C1C#C)=NN | C#Cc1nsc(=NN)n1C=COC | false | CCCCC1C(CC)CCC1CC | N=c1[nH]cns1 | 196.235 | 50.1284 | -0.2251 | 6 | 1 | 21 | 65.43 |
CC(=NN=C)C(=C)CC1=NC=CS1 | C=NN=C(C)C(=C)Cc1nccs1 | false | CCCC(C)C(C)CC1CCCC1 | c1cscn1 | 193.275 | 57.616 | 2.3183 | 4 | 0 | 24 | 37.61 |
NCC(C#C)C12CC1NNC(=S)N2 | C#CC(CN)C12CC1NNC(=S)N2 | false | CCC(CC)C12CC(C)CCC1C2 | S=C1NNC2CC2N1 | 196.279 | 54.5185 | -1.3121 | 3 | 4 | 25 | 62.11 |
CCOCCCC1=C(N=NS1)C#N | CCOCCCc1snnc1C#N | false | CCCCCCC1CCCC1CC | c1csnn1 | 197.263 | 49.438 | 1.37888 | 5 | 0 | 24 | 58.8 |
NC1=NSC2=C1C=CC(=C)OC2=O | C=C1C=Cc2c(N)nsc2C(=O)O1 | false | CC1CCC2C(C)CCC2C(C)C1 | C=C1C=Cc2cnsc2C(=O)O1 | 194.215 | 50.1159 | 1.4226 | 5 | 1 | 19 | 65.21 |
NC1C(O)C2OS(=O)(=O)C(=N)NC12 | N=C1NC2C(N)C(O)C2OS1(=O)=O | false | CC1C(C)C2CC(C)(C)C(C)CC12 | N=C1NC2CCC2OS1(=O)=O | 207.211 | 42.4254 | -2.69023 | 6 | 4 | 22 | 125.5 |
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