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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1CCOCC2=C(C=NS2)C=C1 | NC1C=Cc2cnsc2COCC1 | false | CC1CCCCC2CCCC2CC1 | C1=Cc2cnsc2COCCC1 | 196.275 | 53.3964 | 1.4039 | 4 | 1 | 25 | 48.14 |
CC(O)C(=O)C=CC1=C(C)SC=N1 | Cc1scnc1C=CC(=O)C(C)O | false | CC(C)C(C)CCC1CCCC1C | c1cscn1 | 197.259 | 52.5728 | 1.41462 | 4 | 1 | 24 | 50.19 |
CC1(C#N)C2NS(=O)(=O)NC12CO | CC1(C#N)C2NS(=O)(=O)NC21CO | false | CCC1(C)C2CC(C)(C)CC21CC | O=S1(=O)NC2CC2N1 | 203.223 | 42.516 | -1.93282 | 4 | 3 | 22 | 102.22 |
N=C1N(OC2CC2)SN=C1CC#N | N#CCc1nsn(OC2CC2)c1=N | false | CCCC1CCC(CC2CC2)C1C | N=c1cnsn1OC1CC1 | 196.235 | 44.8777 | 0.08115 | 6 | 1 | 21 | 74.69 |
CCOC(=C)C(CN)C1=NSC=N1 | C=C(OCC)C(CN)c1ncsn1 | false | CCCC(C)C(CC)C1CCCC1 | c1ncsn1 | 199.279 | 52.4704 | 1.1306 | 5 | 1 | 26 | 61.03 |
N=C1CC=CC1=C1NN=CS1(=O)=O | N=C1CC=CC1=C1NN=CS1(=O)=O | true | CC1CCCC1C1CCCC1(C)C | N=C1CC=CC1=C1NN=CS1(=O)=O | 197.219 | 49.0572 | 0.13897 | 5 | 2 | 20 | 82.38 |
CCC1=C2SC(=C1)C=NN=CC#C2 | CCc1cc2cnncc#cc1s2 | false | CCC1CC2CCCCCCC1C2 | c1cnncc2ccc(c#1)s2 | 188.255 | 53.279 | 2.41628 | 3 | 0 | 21 | 25.78 |
O=S1(=O)CC2C=CC(OCC#N)C12 | N#CCOC1C=CC2CS(=O)(=O)C21 | false | CCCCC1CCC2CC(C)(C)C12 | O=S1(=O)CC2C=CCC21 | 199.231 | 45.5578 | -0.12182 | 4 | 0 | 22 | 67.16 |
COCOCC1CS(=O)(=O)CC1O | COCOCC1CS(=O)(=O)CC1O | true | CCCCCC1CC(C)(C)CC1C | O=S1(=O)CCCC1 | 210.251 | 45.9786 | -0.9876 | 5 | 1 | 27 | 72.83 |
N=C1SC=C2N(CCC#C)C=NN12 | C#CCCn1cnn2c(=N)scc12 | false | CCCCC1CCC2C(C)CCC12 | N=c1scc2[nH]cnn12 | 192.247 | 50.3637 | 0.70007 | 5 | 1 | 21 | 46.08 |
NN(CCCCOCC=C)C(N)=S | C=CCOCCCCN(N)C(N)=S | false | CCCCCCCCC(C)C(C)C | 203.311 | 57.9288 | 0.3885 | 3 | 2 | 30 | 64.51 |
|
CC1=NOC2(C1)CC1=NSN=C1C2 | CC1=NOC2(C1)Cc1nsnc1C2 | false | CC1CCC2(C1)CC1CCCC1C2 | C1=NOC2(C1)Cc1nsnc1C2 | 195.247 | 48.859 | 1.1717 | 5 | 0 | 22 | 47.37 |
CNC1=NC(C#C)=C(Cl)C(=N1)C#C | C#Cc1nc(NC)nc(C#C)c1Cl | false | CCC1CC(CC)C(C)C(CC)C1 | c1cncnc1 | 191.621 | 52.4587 | 1.1343 | 3 | 1 | 19 | 37.81 |
CC#CC1=NN(CCO)C(=S)NO1 | CC#CC1=NN(CCO)C(=S)NO1 | true | CCCC1CCC(C)C(CCC)C1 | S=C1NN=CON1 | 199.235 | 51.4955 | -0.5628 | 4 | 2 | 22 | 57.09 |
N=C1SN2NC3CC(C#N)C3C2=N1 | N#CC1CC2Nn3sc(=N)nc3C12 | false | CCC1CC2CC3CC(C)CC3C12 | N=c1nc2n(s1)NC1CCC21 | 193.235 | 45.5684 | -0.02315 | 6 | 2 | 20 | 77.49 |
NC(=N)C1=CC(=CS1)C1=NC=CN1 | N=C(N)c1cc(-c2ncc[nH]2)cs1 | false | CC(C)C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2ccsc2)n1 | 192.247 | 52.9168 | 1.42227 | 3 | 3 | 21 | 78.55 |
CC1C2OCCC12CNNC(N)=S | CC1C2OCCC12CNNC(N)=S | true | CC(C)CCCC12CCCC1C2C | C1CC2CC2O1 | 201.295 | 53.8778 | -0.2508 | 3 | 3 | 28 | 59.31 |
CS(=O)(=O)N=C(NN)OC(=O)C#C | C#CC(=O)OC(=NS(C)(=O)=O)NN | false | CCC(C)CC(CC)CC(C)(C)C | 205.195 | 44.5269 | -2.0583 | 5 | 2 | 20 | 110.85 |
|
CCC(O)C(C)(N)CC1=CC=CS1 | CCC(O)C(C)(N)Cc1cccs1 | false | CCC(C)C(C)(C)CC1CCCC1 | c1ccsc1 | 199.319 | 56.9132 | 1.7789 | 3 | 2 | 30 | 46.25 |
C=CN1CC2CC2CNCS1(=O)=O | C=CN1CC2CC2CNCS1(=O)=O | true | CCC1CC2CC2CCCC1(C)C | O=S1(=O)CNCC2CC2CN1 | 202.279 | 50.2895 | -0.0415 | 3 | 1 | 27 | 49.41 |
NC1=C(CON=C)S(=O)(=O)NOC1 | C=NOCC1=C(N)CONS1(=O)=O | false | CCCCC1C(C)CCCC1(C)C | O=S1(=O)C=CCON1 | 207.211 | 44.7219 | -1.3465 | 6 | 2 | 22 | 103.01 |
CCCN1C=C(N)SC1=NCCO | CCCn1cc(N)sc1=NCCO | false | CCCCC1CC(C)CC1CCC | N=c1[nH]ccs1 | 201.295 | 54.5282 | 0.4348 | 5 | 2 | 28 | 63.54 |
CC(NCC=O)C1(CC1)NC(N)=S | CC(NCC=O)C1(NC(N)=S)CC1 | false | CCCCC(C)C1(CC(C)C)CC1 | C1CC1 | 201.295 | 55.4148 | -0.4708 | 3 | 3 | 28 | 67.15 |
CC1C=C(C)C(=O)NC(=S)NC=N1 | CC1=CC(C)N=CNC(=S)NC1=O | false | CC1CCCC(C)CC(C)C(C)C1 | O=C1C=CCN=CNC(=S)N1 | 197.263 | 55.5874 | 0.3538 | 3 | 2 | 24 | 53.49 |
O=C1CS(=O)(=O)CCNC2CC1C2 | O=C1CS(=O)(=O)CCNC2CC1C2 | true | CC1CC(C)(C)CCCC2CC1C2 | O=C1CS(=O)(=O)CCNC2CC1C2 | 203.263 | 48.1755 | -0.6479 | 4 | 1 | 26 | 63.24 |
CC12CC3N1CC(O)(C2)CS3(=O)=O | CC12CC3N1CC(O)(C2)CS3(=O)=O | true | CC12CC3C(CC3(C)C1)C(C)(C)C2 | O=S1(=O)CC2CC3CC1N3C2 | 203.263 | 46.8696 | -0.6599 | 4 | 1 | 26 | 57.61 |
NC1=C2SC=C1C#CCCNC2=N | N=C1NCCC#Cc2csc1c2N | false | CC1CCCCCC2CCC1C2C | N=C1NCCC#Cc2csc1c2 | 191.259 | 55.0578 | 1.00047 | 3 | 3 | 22 | 61.9 |
NC(=S)N1C=CCC2CN2S1(=O)=O | NC(=S)N1C=CCC2CN2S1(=O)=O | true | CC(C)C1CCCC2CC2C1(C)C | O=S1(=O)NC=CCC2CN21 | 219.291 | 51.7952 | -0.6216 | 3 | 1 | 22 | 66.41 |
NN1C(=O)SC=C1C1C2CCCN12 | Nn1c(C2C3CCCN32)csc1=O | false | CC1CCC(C2C3CCCC32)C1C | O=c1[nH]c(C2C3CCCN32)cs1 | 197.263 | 51.1984 | 0.1427 | 5 | 1 | 24 | 51.03 |
ON=CNS(=O)(=O)COC1CNC1 | O=S(=O)(COC1CNC1)NC=NO | false | CCCCC(C)(C)CCC1CCC1 | C1CNC1 | 209.227 | 44.9437 | -1.7308 | 6 | 3 | 24 | 100.02 |
CC1C=CC(=O)N1C(=S)NCC#N | CC1C=CC(=O)N1C(=S)NCC#N | true | CCCCC(C)C1C(C)CCC1C | O=C1C=CCN1 | 195.247 | 51.6617 | 0.17138 | 3 | 1 | 22 | 56.13 |
CC(=O)C1C2(C)OC2C(O)S1(=O)=O | CC(=O)C1C2(C)OC2C(O)S1(=O)=O | true | CC(C)C1C(C)(C)C(C)C2CC21C | O=S1(=O)CC2OC2C1 | 206.219 | 42.6736 | -1.1517 | 5 | 1 | 23 | 83.97 |
CC(C)(C)CC1CC2=C(C1)C=CS2 | CC(C)(C)CC1Cc2ccsc2C1 | false | CC(C)(C)CC1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 194.343 | 59.289 | 3.8991 | 1 | 0 | 31 | 0 |
N=C1NN=CCN2CCS(=O)(=O)C12 | N=C1NN=CCN2CCS(=O)(=O)C12 | true | CC1CCCCC2CCC(C)(C)C12 | N=C1NN=CCN2CCS(=O)(=O)C12 | 202.239 | 48.5022 | -1.39083 | 5 | 2 | 23 | 85.62 |
CC1(CC(CO1)S(=O)(=O)C#C)C=C | C#CS(=O)(=O)C1COC(C)(C=C)C1 | false | CCC1(C)CCC(C(C)(C)CC)C1 | C1CCOC1 | 200.259 | 50.7118 | 0.7255 | 3 | 0 | 25 | 43.37 |
C=CC1NCC2N=C3C=CSN3C12 | C=CC1NCC2N=C3C=CSN3C21 | false | CCC1CCC2CC3CCCC3C12 | C1=CC2=NC3CNCC3N2S1 | 193.275 | 55.5687 | 0.771 | 4 | 1 | 24 | 27.63 |
CC(=O)C(CC1=C(C)N=NS1)=NO | CC(=O)C(Cc1snnc1C)=NO | false | CCC(CC1CCCC1C)C(C)C | c1csnn1 | 199.235 | 48.2525 | 0.80822 | 6 | 1 | 22 | 75.44 |
CCCC1C=NN=C1C1=NSC=N1 | CCCC1C=NN=C1c1ncsn1 | false | CCCC1CCCC1C1CCCC1 | C1=NN=C(c2ncsn2)C1 | 194.263 | 53.336 | 1.7429 | 5 | 0 | 23 | 50.5 |
NC(=S)NC(=N)C1NCC(C=O)=C1 | N=C(NC(N)=S)C1C=C(C=O)CN1 | false | CCC1CCC(C(C)CC(C)C)C1 | C1=CCNC1 | 198.251 | 53.5855 | -1.10603 | 4 | 4 | 23 | 91 |
OS(=O)(=O)C(=N)N1CCCCC1=O | N=C(N1CCCCC1=O)S(=O)(=O)O | false | CC1CCCCC1C(C)C(C)(C)C | O=C1CCCCN1 | 206.223 | 44.8393 | -0.17853 | 4 | 2 | 23 | 98.53 |
O=C1CC=CC1C1=NC=C(S1)C#C | C#Cc1cnc(C2C=CCC2=O)s1 | false | CCC1CCC(C2CCCC2C)C1 | O=C1CC=CC1c1nccs1 | 189.239 | 51.554 | 1.737 | 3 | 0 | 20 | 29.96 |
CNC1=C(OCOC1C)S(N)(=O)=O | CNC1=C(S(N)(=O)=O)OCOC1C | false | CCC1C(C)CCCC1C(C)(C)C | C1=COCOC1 | 208.239 | 45.6919 | -0.9438 | 5 | 2 | 25 | 90.65 |
CC12CN1C=NOS(=O)(=O)NCC2 | CC12CCNS(=O)(=O)ON=CN1C2 | false | CC1(C)CCCC2CC2(C)CCC1 | O=S1(=O)NCCC2CN2C=NO1 | 205.239 | 46.2275 | -0.7413 | 5 | 1 | 24 | 70.77 |
O=S1(=O)NC2=NCCC22COCC12 | O=S1(=O)NC2=NCCC23COCC31 | false | CC1(C)CC2CCCC23CCCC13 | O=S1(=O)NC2=NCCC23COCC31 | 202.235 | 46.0145 | -0.8932 | 4 | 1 | 23 | 67.76 |
CS(=O)(=O)CCC(=O)ONC(N)=N | CS(=O)(=O)CCC(=O)ONC(=N)N | false | CC(C)CCC(C)CCC(C)(C)C | 209.227 | 45.4696 | -1.63763 | 5 | 3 | 24 | 122.34 |
|
CC(=C)CC(=NN)N1C=CSC1=O | C=C(C)CC(=NN)n1ccsc1=O | false | CCC(CC(C)C)C1CCCC1C | O=c1[nH]ccs1 | 197.263 | 55.0304 | 0.9963 | 5 | 1 | 24 | 60.38 |
CN(CC=C)C1=NSC2=C1N=CS2 | C=CCN(C)c1nsc2scnc12 | false | CCCC(C)C1CCC2CCCC21 | c1nc2cnsc2s1 | 211.315 | 58.759 | 2.375 | 5 | 0 | 22 | 29.02 |
CN1CC2C(C=CNC1=S)N2C=O | CN1CC2C(C=CNC1=S)N2C=O | true | CCC1C2CCCC(C)C(C)CC12 | S=C1NC=CC2NC2CN1 | 197.263 | 52.9827 | -0.4708 | 2 | 1 | 24 | 35.35 |
OCC=CC1=NN=C(OC2CC2)S1 | OCC=Cc1nnc(OC2CC2)s1 | false | CCCCC1CCC(CC2CC2)C1 | c1nnc(OC2CC2)s1 | 198.247 | 49.6788 | 1.0848 | 5 | 1 | 23 | 55.24 |
CN(CC1=COS(=O)(=O)C1)NC=O | CN(CC1=COS(=O)(=O)C1)NC=O | true | CCCC(C)CC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 206.223 | 44.7845 | -1.1769 | 5 | 1 | 23 | 75.71 |
C=NOCC(=O)CC1CS(=O)(=O)N1 | C=NOCC(=O)CC1CS(=O)(=O)N1 | true | CCCCC(C)CC1CC(C)(C)C1 | O=S1(=O)CCN1 | 206.223 | 45.8355 | -1.1206 | 5 | 1 | 23 | 84.83 |
CC1N=C2NSC(O2)=NNC2CC12 | CC1N=C2NSC(=NNC3CC13)O2 | false | CC1CC2CCC(CCC3CC13)C2 | C1N=C2NSC(=NNC3CC13)O2 | 198.251 | 51.1744 | 0.2616 | 6 | 2 | 23 | 58.01 |
CCC(CN1CC(O)C1)S(O)(=O)=O | CCC(CN1CC(O)C1)S(=O)(=O)O | false | CCC(CC1CC(C)C1)C(C)(C)C | C1CNC1 | 209.267 | 48.0744 | -0.6707 | 4 | 2 | 28 | 77.84 |
O=S1(=O)CC2C3CN2C(C3)CNN1 | O=S1(=O)CC2C3CC(CNN1)N2C3 | false | CC1(C)CCCC2CC3CC2C3C1 | O=S1(=O)CC2C3CC(CNN1)N2C3 | 203.267 | 47.3142 | -1.5033 | 4 | 2 | 26 | 61.44 |
CN1CC2C(N)CC2CCS1(=O)=O | CN1CC2C(N)CC2CCS1(=O)=O | true | CC1CC2CCC(C)(C)C(C)CC12 | O=S1(=O)CCC2CCC2CN1 | 204.295 | 50.6062 | -0.3849 | 3 | 1 | 29 | 63.4 |
CC1C2CC(C2S(=O)(=O)C#N)C1=O | CC1C(=O)C2CC1C2S(=O)(=O)C#N | false | CCC(C)(C)C1C2CC1C(C)C2C | O=C1CC2CC1C2 | 199.231 | 44.0888 | 0.10578 | 4 | 0 | 22 | 75 |
CC1=NSC2=C1CC1(OCC21)C=C | C=CC12Cc3c(C)nsc3C1CO2 | false | CCC12CCC1C1CCC(C)C1C2 | c1nsc2c1CC1OCC21 | 193.271 | 52.176 | 2.04622 | 3 | 0 | 24 | 22.12 |
OC1CC(OC(=O)C1)C1=CSN=N1 | O=C1CC(O)CC(c2csnn2)O1 | false | CC1CC(C)CC(C2CCCC2)C1 | O=C1CCCC(c2csnn2)O1 | 200.219 | 43.9828 | 0.2771 | 6 | 1 | 21 | 72.31 |
O=C1C2CCC2N2C1C1=CSN=C21 | O=C1C2CCC2N2c3nscc3C12 | false | CC1C2CCC2C2C3CCCC3C12 | O=C1C2CCC2N2c3nscc3C12 | 192.243 | 48.853 | 1.3655 | 4 | 0 | 21 | 33.2 |
CNCCC(OC)C1=NC(N)=NS1 | CNCCC(OC)c1nc(N)ns1 | false | CCCCC(CC)C1CCC(C)C1 | c1ncsn1 | 202.283 | 52.6151 | 0.4173 | 6 | 2 | 27 | 73.06 |
C=C1C2CC2C2C(OC2=O)S1(=O)=O | C=C1C2CC2C2C(=O)OC2S1(=O)=O | false | CC1CC2C1C1CC1C(C)C2(C)C | C=C1C2CC2C2C(=O)OC2S1(=O)=O | 200.215 | 43.0268 | 0.0637 | 4 | 0 | 21 | 60.44 |
OC1C=CCCCC2=NSC(O)=C12 | Oc1snc2c1C(O)C=CCCC2 | false | CC1CCCCCC2CCC(C)C12 | C1=CCc2csnc2CCC1 | 197.259 | 50.8166 | 1.7746 | 4 | 2 | 24 | 53.35 |
CC12CC3CC=C(NS1(=O)=O)C23O | CC12CC3CC=C(NS1(=O)=O)C32O | false | CC1(C)CC2CCC3CC1(C)C23C | O=S1(=O)NC2=CCC3CC1C23 | 201.247 | 46.2173 | -0.2833 | 3 | 2 | 24 | 66.4 |
NC(=N)C12CC1C=CC2S(O)(=O)=O | N=C(N)C12CC1C=CC2S(=O)(=O)O | false | CC(C)C12CC1CCC2C(C)(C)C | C1=CC2CC2C1 | 202.235 | 46.9307 | -0.24513 | 3 | 3 | 23 | 104.24 |
CC(=N)N1C=C(Cl)C=C1C1CNC1 | CC(=N)n1cc(Cl)cc1C1CNC1 | false | CC1CC(C(C)C)C(C2CCC2)C1 | c1c[nH]c(C2CNC2)c1 | 197.669 | 53.8514 | 1.67357 | 3 | 2 | 25 | 40.81 |
CC#CC=C1OCC2C1NS2(=O)=O | CC#CC=C1OCC2C1NS2(=O)=O | true | CCCCC1CCC2C1CC2(C)C | C=C1OCC2C1NS2(=O)=O | 199.231 | 47.1165 | -0.406 | 3 | 1 | 22 | 55.4 |
CC1=C2C=CC(Cl)=C(O)C2=C(C)S1 | Cc1sc(C)c2c(O)c(Cl)ccc12 | false | CC1CCC2C(C)CC(C)C2C1C | c1ccc2cscc2c1 | 212.701 | 57.9738 | 3.87714 | 2 | 1 | 22 | 20.23 |
CCC(C(C)C)C1=CSC=C1C#N | CCC(c1cscc1C#N)C(C)C | false | CCC1CCCC1C(CC)C(C)C | c1ccsc1 | 193.315 | 56.904 | 3.76938 | 2 | 0 | 28 | 23.79 |
CC(C=CC(N)=N)C1=C(N)C=NS1 | CC(C=CC(=N)N)c1sncc1N | false | CC(C)CCC(C)C1CCCC1C | c1cnsc1 | 196.279 | 55.9955 | 1.32097 | 4 | 3 | 25 | 88.78 |
CC1N=CN=CNC(=S)N(O)C1=C | C=C1C(C)N=CN=CNC(=S)N1O | false | CC1CCCCCC(C)C(C)C1C | C=C1CN=CN=CNC(=S)N1 | 198.251 | 54.9452 | 0.5245 | 4 | 2 | 23 | 60.22 |
CC1=CC(=NS1)C(O)C1(CC1)C#N | Cc1cc(C(O)C2(C#N)CC2)ns1 | false | CCC1(C(C)C2CCC(C)C2)CC1 | c1cc(CC2CC2)ns1 | 194.259 | 49.0908 | 1.7887 | 4 | 1 | 23 | 56.91 |
ClC1=C2C3CNCC3C2=NNC1=O | O=c1[nH]nc2c(c1Cl)C1CNCC21 | false | CC1CCC2C3CCCC3C2C1C | O=c1cc2c(n[nH]1)C1CNCC21 | 197.625 | 48.2194 | 0.2073 | 3 | 2 | 21 | 57.78 |
CC1C2N1C=NOC1CC1S2(=O)=O | CC1C2N1C=NOC1CC1S2(=O)=O | true | CC1C2CCCC3CC3C(C)(C)C12 | O=S1(=O)C2CC2ON=CN2CC21 | 202.235 | 45.7788 | -0.4542 | 5 | 0 | 23 | 58.74 |
CCS(=O)(=O)C12CCNC1C2(C)O | CCS(=O)(=O)C12CCNC1C2(C)O | true | CCC(C)(C)C12CCCC1C2(C)C | C1CC2CC2N1 | 205.279 | 49.2233 | -0.7136 | 4 | 2 | 28 | 66.4 |
NCCC1C2OS(=O)(=O)C(N)C12O | NCCC1C2OS(=O)(=O)C(N)C12O | true | CCCC1C2CC(C)(C)C(C)C12C | O=S1(=O)CC2CC2O1 | 208.239 | 43.8794 | -2.2905 | 6 | 3 | 25 | 115.64 |
CC=NN=C1CC(C)C2=C1SN=C2 | CC=NN=C1CC(C)c2cnsc21 | false | CCCCC1CC(C)C2CCCC12 | N=C1CCc2cnsc21 | 193.275 | 55.849 | 2.4451 | 4 | 0 | 24 | 37.61 |
OC1(C2CC2)C2COS(=O)(=O)C1O2 | O=S1(=O)OCC2OC1C2(O)C1CC1 | false | CC1(C)CCC2CC1C2(C)C1CC1 | O=S1(=O)OCC2OC1C2C1CC1 | 206.219 | 41.2066 | -0.7876 | 5 | 1 | 23 | 72.83 |
CC#CCOC(C)C1=C(C)SN=C1 | CC#CCOC(C)c1cnsc1C | false | CCCCCC(C)C1CCCC1C | c1cnsc1 | 195.287 | 54.668 | 2.55242 | 3 | 0 | 26 | 22.12 |
C=C(CC#N)OS(=O)(=O)C1COC1 | C=C(CC#N)OS(=O)(=O)C1COC1 | true | CCCC(C)CC(C)(C)C1CCC1 | C1COC1 | 203.219 | 43.9818 | 0.15898 | 5 | 0 | 22 | 76.39 |
CC1OCC(C1C#C)S(=O)(=O)NO | C#CC1C(C)OCC1S(=O)(=O)NO | false | CCC1C(C)CCC1C(C)(C)CC | C1CCOC1 | 205.235 | 45.367 | -0.6683 | 4 | 2 | 24 | 75.63 |
CC12C=CC(OC3=C1SN=C3)C2=O | CC12C=CC(Oc3cnsc31)C2=O | false | CC1C2CCC1(C)C1CCCC1C2 | O=C1C2C=CC1c1sncc1O2 | 193.227 | 48.029 | 1.3007 | 4 | 0 | 20 | 39.19 |
CC1C(C)S(=O)(=O)C2=C1NC(=O)S2 | CC1c2[nH]c(=O)sc2S(=O)(=O)C1C | false | CC1CC2C(C)C(C)C(C)(C)C2C1 | O=c1[nH]c2c(s1)S(=O)(=O)CC2 | 219.287 | 50.0025 | 0.7157 | 4 | 1 | 22 | 67 |
CN=CNCC#CC1=C(C)N=NS1 | CN=CNCC#Cc1snnc1C | false | CCCCCCCC1CCCC1C | c1csnn1 | 194.263 | 53.9427 | 0.44572 | 4 | 1 | 23 | 50.17 |
CC1N2CC1(C)C(C2)C1=CSC=N1 | CC1N2CC(c3cscn3)C1(C)C2 | false | CC1C2CC(C3CCCC3)C1(C)C2 | c1nc(C2CN3CC2C3)cs1 | 194.303 | 53.997 | 1.9507 | 3 | 0 | 27 | 16.13 |
CC(=O)S(=O)(=O)C(C)(C=C)C1CN1 | C=CC(C)(C1CN1)S(=O)(=O)C(C)=O | false | CCC(C)(C1CC1)C(C)(C)C(C)C | C1CN1 | 203.263 | 49.9935 | -0.1358 | 4 | 1 | 26 | 73.15 |
CC1=NN2C(C(=N)NS2(=O)=O)=C1C | Cc1nn2c(c1C)C(=N)NS2(=O)=O | false | CC1CC2C(C(C)CC2(C)C)C1C | N=C1NS(=O)(=O)n2nccc21 | 200.223 | 45.9832 | -0.47859 | 5 | 2 | 21 | 87.84 |
CON(C)C(=S)N1CC(C=O)C=C1 | CON(C)C(=S)N1C=CC(C=O)C1 | false | CCC1CCC(C(C)C(C)CC)C1 | C1=CNCC1 | 200.263 | 52.77 | 0.4089 | 3 | 0 | 25 | 32.78 |
OC1C2ON=C3C(=CNS3(=O)=O)C12 | O=S1(=O)NC=C2C1=NOC1C(O)C21 | false | CC1C2CCC3C(CCC3(C)C)C12 | O=S1(=O)NC=C2C1=NOC1CC21 | 202.191 | 41.9433 | -1.4937 | 5 | 2 | 19 | 87.99 |
C=CC(=O)C1=NNS(=O)(=O)C(=C)O1 | C=CC(=O)C1=NNS(=O)(=O)C(=C)O1 | true | CCC(C)C1CCC(C)(C)C(C)C1 | C=C1OC=NNS1(=O)=O | 202.191 | 44.9195 | -0.5242 | 5 | 1 | 19 | 84.83 |
CCCC(CC)C1=NC(=N)SN1N | CCCC(CC)c1nc(=N)sn1N | false | CCCC(CC)C1CC(C)CC1C | N=c1nc[nH]s1 | 200.311 | 54.0491 | 1.43157 | 5 | 2 | 29 | 67.69 |
OCC1NC(=S)N(C=N)C2CCC12 | N=CN1C(=S)NC(CO)C2CCC21 | false | CCC1CC(C)C(CC)C2CCC12 | S=C1NCC2CCC2N1 | 199.279 | 53.7422 | -0.07693 | 3 | 3 | 26 | 59.35 |
CC=CC1=COC2=C1S(=O)(=O)NC2 | CC=Cc1coc2c1S(=O)(=O)NC2 | false | CCCC1CCC2CCC(C)(C)C12 | O=S1(=O)NCc2occc21 | 199.231 | 47.4415 | 1.1046 | 3 | 1 | 22 | 59.31 |
CC12CNN=CC1(C)OS(=O)(=O)O2 | CC12C=NNCC1(C)OS(=O)(=O)O2 | false | CC1(C)CC2(C)CCCCC2(C)C1 | O=S1(=O)OC2C=NNCC2O1 | 206.223 | 44.3945 | -0.6156 | 6 | 1 | 23 | 76.99 |
O=C1SN2C=NCC=C(C#N)C2=C1 | N#CC1=CCN=Cn2sc(=O)cc21 | false | CCC1CCCCC2CC(C)CC12 | O=c1cc2n(s1)C=NCC=C2 | 191.215 | 50.926 | 0.70678 | 5 | 0 | 18 | 58.15 |
CNNC(=S)NNC1C2OC=CC12 | CNNC(=S)NNC1C2C=COC21 | false | CCCC(C)CCC1C2CCCC21 | C1=CC2CC2O1 | 200.267 | 52.3558 | -0.9996 | 4 | 4 | 25 | 57.35 |
CC1COC2C1NC(=O)CS2(=O)=O | CC1COC2C1NC(=O)CS2(=O)=O | true | CC1CC2C(C)CCC2C(C)(C)C1 | O=C1CS(=O)(=O)C2OCCC2N1 | 205.235 | 44.6215 | -1.108 | 4 | 1 | 24 | 72.47 |
CC1NC1C=CC1=C(O)SC(N)=C1 | CC1NC1C=Cc1cc(N)sc1O | false | CC1CC(C)C(CCC2CC2C)C1 | C(=CC1CN1)c1ccsc1 | 196.275 | 55.8159 | 1.4094 | 4 | 3 | 25 | 68.19 |
O=S1(=O)NC2=CC3CC1(C2)C1OC31 | O=S1(=O)NC2=CC3CC1(C2)C1OC31 | true | CC1(C)CC2CC3CC1(C2)C1CC31 | O=S1(=O)NC2=CC3CC1(C2)C1OC31 | 199.231 | 44.2545 | -0.2669 | 3 | 1 | 22 | 58.7 |
CC#CC=COC=CS(=O)(=O)C=C | C=CS(=O)(=O)C=COC=CC#CC | false | CCCCCCCCC(C)(C)CC | 198.243 | 51.9318 | 1.5695 | 3 | 0 | 23 | 43.37 |
|
CC12CC1C1C(=O)C2ONS1(=O)=O | CC12CC1C1C(=O)C2ONS1(=O)=O | true | CC1C2C3CC3(C)C1CCC2(C)C | O=C1C2ONS(=O)(=O)C1C1CC21 | 203.219 | 41.9375 | -0.8029 | 4 | 1 | 22 | 72.47 |
Subsets and Splits