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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NN(CS(N)(=O)=O)CCC1O | CC1=NN(CS(N)(=O)=O)CCC1O | true | CC1CCC(CC(C)(C)C)CC1C | C1=NNCCC1 | 207.255 | 48.413 | -1.3251 | 5 | 2 | 26 | 95.99 |
OC12CC1CC(C2)OC1=CSC=C1 | OC12CC(Oc3ccsc3)CC1C2 | false | CC12CC(CC3CCCC3)CC1C2 | c1cc(OC2CC3CC3C2)cs1 | 196.271 | 51.0258 | 2.0403 | 3 | 1 | 25 | 29.46 |
CC(N)(C1=NOC=C1)C1=NSC=N1 | CC(N)(c1ccon1)c1ncsn1 | false | CC(C)(C1CCCC1)C1CCCC1 | c1cc(Cc2ncsn2)no1 | 196.235 | 47.0534 | 0.7483 | 6 | 1 | 21 | 77.83 |
CCN(CC)C1=NSC2=C1SN=N2 | CCN(CC)c1nsc2nnsc12 | false | CCC(CC)C1CCC2CCCC21 | c1nsc2nnsc12 | 214.319 | 56.648 | 1.994 | 6 | 0 | 23 | 41.91 |
O=S1(=O)CC=NN1C1=COC=CC1 | O=S1(=O)CC=NN1C1=COC=CC1 | true | CC1(C)CCCC1C1CCCCC1 | O=S1(=O)CC=NN1C1=COC=CC1 | 200.219 | 47.0428 | 0.393 | 4 | 0 | 21 | 58.97 |
CC1=COC(O1)C1=NN=C(S1)C#N | CC1=COC(c2nnc(C#N)s2)O1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=COC(c2nncs2)O1 | 195.203 | 43.292 | 1.31648 | 6 | 0 | 18 | 68.03 |
NC1CC(O)C(=C)S(=O)(=O)N(O)C1 | C=C1C(O)CC(N)CN(O)S1(=O)=O | false | CC1CC(C)C(C)C(C)(C)C(C)C1 | C=C1CCCCNS1(=O)=O | 208.239 | 45.1515 | -1.387 | 5 | 3 | 25 | 103.86 |
ON1SC(=N)N2C3CCC3CN=C12 | N=C1SN(O)C2=NCC3CCC3N12 | false | CC1CC(C)C2C1CCC1CCC12 | N=C1SNC2=NCC3CCC3N12 | 198.251 | 49.5962 | 0.72437 | 5 | 2 | 23 | 62.92 |
COC1=C(CC=O)S(=O)(=O)CC1O | COC1=C(CC=O)S(=O)(=O)CC1O | true | CCCC1C(CC)C(C)CC1(C)C | O=S1(=O)C=CCC1 | 206.219 | 44.5096 | -0.7773 | 5 | 1 | 23 | 80.67 |
CC1C(=C)C2=C(C(C)=CN2)S1(=O)=O | C=C1c2[nH]cc(C)c2S(=O)(=O)C1C | false | CC1CCC2C(C)C(C)C(C)(C)C12 | C=C1CS(=O)(=O)c2cc[nH]c21 | 197.259 | 51.2115 | 1.51212 | 2 | 1 | 24 | 49.93 |
CNC(C)C1CC(=O)N(N1)C(N)=S | CNC(C)C1CC(=O)N(C(N)=S)N1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | O=C1CCNN1 | 202.283 | 53.6938 | -1.0566 | 4 | 3 | 27 | 70.39 |
CC(=O)C12CC(N1)S(=O)(=O)C2C#C | C#CC1C2(C(C)=O)CC(N2)S1(=O)=O | false | CCC1C(C)(C)C2CC1(C(C)C)C2 | O=S1(=O)CC2CC1N2 | 199.231 | 46.4935 | -0.9362 | 4 | 1 | 22 | 63.24 |
CC1=C(C(N)CO1)C1=NC(=N)NS1 | CC1=C(c2nc(=N)[nH]s2)C(N)CO1 | false | CC1CCC(C2C(C)CCC2C)C1 | N=c1nc(C2=COCC2)s[nH]1 | 198.251 | 48.8408 | 0.03917 | 5 | 3 | 23 | 87.78 |
O=S1(=O)CNCC(C1)=C1CON=C1 | O=S1(=O)CNCC(=C2C=NOC2)C1 | false | CC1(C)CCCC(C2CCCC2)C1 | O=S1(=O)CNCC(=C2C=NOC2)C1 | 202.235 | 48.1265 | -0.7255 | 5 | 1 | 23 | 67.76 |
CN1N2OC(=O)C(Cl)=C2C=CC1=O | Cn1c(=O)ccc2c(Cl)c(=O)on21 | false | CC1CC2C(C)C(C)CCC2C1C | O=c1ccc2cc(=O)on2[nH]1 | 200.581 | 46.184 | 0.2446 | 5 | 0 | 18 | 56.62 |
CC1=CSC(C(=O)C=C)=C1CC=C | C=CCc1c(C)csc1C(=O)C=C | false | CCCC1C(C)CCC1C(C)CC | c1ccsc1 | 192.283 | 57.4845 | 3.15372 | 2 | 0 | 25 | 17.07 |
C1NC2=NN=C(N2)OC2=CC1=CS2 | c1sc2cc1CNc1nnc([nH]1)O2 | false | C1CC2CCC(C2)CC2CCC1C2 | c1sc2cc1CNc1nnc([nH]1)O2 | 194.219 | 48.1024 | 1.584 | 5 | 2 | 19 | 62.83 |
COC1=NSC(C(C)CO)=C1CO | COc1nsc(C(C)CO)c1CO | false | CCC(C)C1CCC(CC)C1CC | c1cnsc1 | 203.263 | 50.0896 | 0.7398 | 5 | 2 | 26 | 62.58 |
CC1=C(C=O)N(N=CC=C)C(=N)S1 | C=CC=Nn1c(C=O)c(C)sc1=N | false | CCCCC1C(C)CC(C)C1CC | N=c1[nH]ccs1 | 195.247 | 52.3752 | 1.16989 | 5 | 1 | 22 | 58.21 |
CC(C)OC(C=O)C1=C(C)SC=C1 | Cc1sccc1C(C=O)OC(C)C | false | CCC(CC(C)C)C1CCCC1C | c1ccsc1 | 198.287 | 54.082 | 2.72152 | 3 | 0 | 27 | 26.3 |
CCC1=C2OC(N)=NC(=O)C2=NS1 | CCc1snc2c(=O)nc(N)oc12 | false | CCC1CCC2C(C)CC(C)CC12 | O=c1ncoc2csnc12 | 197.219 | 49.7414 | 0.7891 | 6 | 1 | 20 | 82.01 |
ON=C1CN=C2NSC(=N2)C#CC1 | ON=C1CC#CC2=NC(=NC1)NS2 | false | CCC1CCCC2CCC(CC1)C2 | N=C1CC#CC2=NC(=NC1)NS2 | 194.219 | 52.0782 | 0.2296 | 6 | 2 | 19 | 69.34 |
C1CN2CCC3=CSC(C=CC12)=N3 | C1=CC2CCN2CCc2csc1n2 | false | C1CC2CCC3CCC3CCC1C2 | C1=CC2CCN2CCc2csc1n2 | 192.287 | 54.83 | 1.7867 | 3 | 0 | 25 | 16.13 |
CC1=CCN2C(=O)SN=C2C2OC12 | CC1=CCn2c(nsc2=O)C2OC12 | false | CC1CCC2C1CCC(C)C1CC12 | O=c1snc2n1CC=CC1OC21 | 196.231 | 47.745 | 0.7046 | 5 | 0 | 21 | 47.42 |
N#CC1CCCC2=NNC(S2)=NC1 | N#CC1CCCC2=NNC(=NC1)S2 | false | CCC1CCCC2CCC(CC1)C2 | C1CCN=C2NN=C(CC1)S2 | 194.263 | 53.4177 | 1.31598 | 5 | 1 | 23 | 60.54 |
OC1=C2OC=CCC3CN3C2=NS1 | Oc1snc2c1OC=CCC1CN21 | false | CC1CCC2C1CCCCC1CC12 | C1=COc2csnc2N2CC2C1 | 196.231 | 49.2978 | 1.3335 | 5 | 1 | 21 | 45.36 |
CC1(O)CCCC2CC(N2)S1(=O)=O | CC1(O)CCCC2CC(N2)S1(=O)=O | true | CC1(C)CCCC2CC(C2)C1(C)C | O=S1(=O)CCCCC2CC1N2 | 205.279 | 48.7233 | -0.0184 | 4 | 2 | 28 | 66.4 |
COC(C)(C)C1=NSC(=O)N1C=N | COC(C)(C)c1nsc(=O)n1C=N | false | CCC1C(C)CCC1C(C)(C)CC | O=c1[nH]cns1 | 201.251 | 50.5907 | 0.64147 | 6 | 1 | 24 | 67.97 |
CCC1=CC2N(C1)CCCS2(=O)=O | CCC1=CC2N(CCCS2(=O)=O)C1 | false | CCC1CC2CCCC(C)(C)C2C1 | O=S1(=O)CCCN2CC=CC21 | 201.291 | 52.1388 | 0.783 | 3 | 0 | 28 | 37.38 |
CC1=CC(=N)NNC(=S)NCCO1 | CC1=CC(=N)NNC(=S)NCCO1 | true | CC1CCCCC(C)CC(C)CC1 | N=C1C=COCCNC(=S)NN1 | 200.267 | 54.3078 | -0.13363 | 3 | 4 | 25 | 69.17 |
CC1(O)CC2=C(SN=N2)C1=NN=C | C=NN=C1c2snnc2CC1(C)O | false | CCCC1C2CCCC2CC1(C)C | N=C1CCc2nnsc21 | 196.235 | 50.3228 | 0.2499 | 6 | 1 | 21 | 70.73 |
NC1CC2=CNS(=O)(=O)C=CC2=C1 | NC1C=C2C=CS(=O)(=O)NC=C2C1 | false | CC1CC2CCC(C)(C)CCC2C1 | O=S1(=O)C=CC2=CCCC2=CN1 | 198.247 | 49.9539 | -0.0256 | 3 | 2 | 23 | 72.19 |
NC1=C(O)C=C(S1)C1CC(=O)CO1 | Nc1sc(C2CC(=O)CO2)cc1O | false | CC1CCC(C2CC(C)C(C)C2)C1 | O=C1COC(c2cccs2)C1 | 199.231 | 48.7132 | 1.0664 | 5 | 2 | 22 | 72.55 |
CC(CO)CC(C)(O)CS(O)(=O)=O | CC(CO)CC(C)(O)CS(=O)(=O)O | false | CCC(C)CC(C)(C)CC(C)(C)C | 212.267 | 47.9062 | -0.3563 | 4 | 3 | 29 | 94.83 | |
O=S1(=O)C2CC3C2CCC13C1CN1 | O=S1(=O)C2CC3C2CCC31C1CN1 | false | CC1(C)C2CC3C2CCC31C1CC1 | O=S1(=O)C2CC3C2CCC31C1CN1 | 199.275 | 48.0605 | -0.0761 | 3 | 1 | 26 | 56.08 |
NNS(=O)(=O)C=C1CNCC(=C)O1 | C=C1CNCC(=CS(=O)(=O)NN)O1 | false | CCC(C)(C)CC1CCCC(C)C1 | C=C1CNCC(=C)O1 | 205.239 | 47.4206 | -1.2456 | 5 | 3 | 24 | 93.45 |
OC(=O)C1NC(=S)NCC2CC12O | O=C(O)C1NC(=S)NCC2CC21O | false | CC1CCC2CC2(C)C(C(C)C)C1 | S=C1NCC2CC2CN1 | 202.235 | 48.217 | -1.3317 | 3 | 4 | 23 | 81.59 |
CC=C1CC=C(O1)C1CCS1(=O)=O | CC=C1CC=C(C2CCS2(=O)=O)O1 | false | CCC1CCC(C2CCC2(C)C)C1 | C=C1CC=C(C2CCS2(=O)=O)O1 | 200.259 | 49.7338 | 1.3815 | 3 | 0 | 25 | 43.37 |
CCC1(C=CC=C1)S(=O)(=O)N1CC1 | CCC1(S(=O)(=O)N2CC2)C=CC=C1 | false | CCC1(C(C)(C)C2CC2)CCCC1 | O=S(=O)(C1C=CC=C1)N1CC1 | 199.275 | 51.7948 | 0.9066 | 2 | 0 | 26 | 37.15 |
CCC(C)C#CC1=CN=CS1(=O)=O | CCC(C)C#CC1=CN=CS1(=O)=O | true | CCC(C)CCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 197.259 | 52.7258 | 1.334 | 3 | 0 | 24 | 46.5 |
[O-][N+](=O)C1=CSC=C1C#CCC#C | C#CCC#Cc1cscc1[N+](=O)[O-] | false | CCCCCC1CCCC1C(C)C | c1ccsc1 | 191.211 | 51.3014 | 2.0311 | 3 | 0 | 18 | 43.14 |
CC1=COC(C#N)C2=C(O)SN=C12 | CC1=COC(C#N)c2c1nsc2O | false | CCC1CCC(C)C2CCC(C)C12 | C1=Cc2nscc2CO1 | 194.215 | 46.8688 | 1.80438 | 5 | 1 | 19 | 66.14 |
CC1NC2=CSC=C2C2CN2N=C1 | CC1C=NN2CC2c2cscc2N1 | false | CC1CCC2CC2C2CCCC2C1 | C1=NN2CC2c2cscc2NC1 | 193.275 | 55.3427 | 1.9046 | 4 | 1 | 24 | 27.4 |
CC1C2C3CC(C)(N12)C1=C3N=CS1 | CC1C2C3CC(C)(c4scnc43)N12 | false | CC1C2C3CC(C)(C4CCCC34)C12 | c1nc2c(s1)C1CC2C2CN12 | 192.287 | 51.913 | 1.9319 | 3 | 0 | 25 | 15.9 |
CCC1=CC2C=COC2S(=O)(=O)N1 | CCC1=CC2C=COC2S(=O)(=O)N1 | true | CCC1CC2CCCC2C(C)(C)C1 | O=S1(=O)NC=CC2C=COC21 | 201.247 | 47.9325 | 0.6995 | 3 | 1 | 24 | 55.4 |
CC(C)C(=O)NC(=N)C1=NN=CS1 | CC(C)C(=O)NC(=N)c1nncs1 | false | CC(C)C(C)CC(C)C1CCCC1 | c1nncs1 | 198.251 | 49.7184 | 0.63567 | 5 | 2 | 23 | 78.73 |
CC(CC1=CC2CC1C2)S(C)(=O)=O | CC(CC1=CC2CC1C2)S(C)(=O)=O | true | CC(CC1CC2CC1C2)C(C)(C)C | C1=CC2CC1C2 | 200.303 | 53.2198 | 1.7758 | 2 | 0 | 29 | 34.14 |
CC(CCC(=C)N(O)C(N)=S)C=O | C=C(CCC(C)C=O)N(O)C(N)=S | false | CCC(C)CCC(C)C(C)C(C)C | 202.279 | 54.0129 | 1.0501 | 3 | 2 | 27 | 66.56 | |
CN(C=O)C(=O)C#CS(=O)(=O)C=C | C=CS(=O)(=O)C#CC(=O)N(C)C=O | false | CCC(C)C(C)CCC(C)(C)CC | 201.203 | 45.7268 | -0.8796 | 4 | 0 | 20 | 71.52 | |
CC1=C(Cl)C2=C(N1)OC=C(C)CC2 | CC1=COc2[nH]c(C)c(Cl)c2CC1 | false | CC1CCC2CC(C)C(C)C2CC1 | C1=COc2[nH]ccc2CC1 | 197.665 | 53.2457 | 3.20532 | 1 | 1 | 25 | 25.02 |
CC1=C2C(=CS1)C=CCC2(O)C=C | C=CC1(O)CC=Cc2csc(C)c21 | false | CCC1(C)CCCC2CCC(C)C21 | C1=Cc2cscc2CC1 | 192.283 | 56.8008 | 2.84702 | 2 | 1 | 25 | 20.23 |
CC1C=CCNCC1NNC(N)=S | CC1C=CCNCC1NNC(N)=S | true | CC(C)CCC1CCCCCC1C | C1=CCNCCC1 | 200.311 | 58.0185 | -0.5117 | 3 | 4 | 29 | 62.11 |
CC(O)C1=NN(C=NO)S(=O)(=O)C1 | CC(O)C1=NN(C=NO)S(=O)(=O)C1 | true | CCCC1CC(C(C)C)CC1(C)C | O=S1(=O)CC=NN1 | 207.211 | 45.0201 | -1.2139 | 6 | 2 | 22 | 102.56 |
NN=C1NC(=NS1)C1=COCC1=C | C=C1COC=C1c1nsc(=NN)[nH]1 | false | CCC1CCC(C2CCCC2C)C1 | C=C1COC=C1c1nsc(=N)[nH]1 | 196.235 | 49.2841 | 0.1729 | 5 | 2 | 21 | 76.29 |
NC(=O)NN=CC(=C)S(=O)(=O)CO | C=C(C=NNC(N)=O)S(=O)(=O)CO | false | CCC(C)(C)C(C)CCCC(C)C | 207.211 | 46.3567 | -1.4812 | 5 | 3 | 22 | 121.85 | |
CC(CO)=C(CS(=O)(=O)C=O)C=C | C=CC(CS(=O)(=O)C=O)=C(C)CO | false | CCC(C)C(CC)CC(C)(C)CC | 204.247 | 50.5201 | 0.0862 | 4 | 1 | 25 | 71.44 | |
O=C1CNCS(=O)(=O)C2=CCCC12 | O=C1CNCS(=O)(=O)C2=CCCC12 | true | CC1CCCC(C)(C)C2CCCC12 | O=C1CNCS(=O)(=O)C2=CCCC12 | 201.247 | 47.6035 | -0.1751 | 4 | 1 | 24 | 63.24 |
CC(=C)C1=CC2=C(N1)SC(C)=C2O | C=C(C)c1cc2c(O)c(C)sc2[nH]1 | false | CC(C)C1CC2CC(C)C(C)C2C1 | c1cc2ccsc2[nH]1 | 193.271 | 57.2855 | 3.27652 | 2 | 2 | 24 | 36.02 |
CC1(C)NC(C(CO)=C1)S(O)(=O)=O | CC1(C)C=C(CO)C(S(=O)(=O)O)N1 | false | CCC1CC(C)(C)CC1C(C)(C)C | C1=CCNC1 | 207.251 | 47.7201 | -0.4992 | 4 | 3 | 26 | 86.63 |
CC1CCN(N)C(=S)NC(=O)OC1 | CC1CCN(N)C(=S)NC(=O)OC1 | true | CC1CCC(C)CC(C)C(C)CC1 | O=C1NC(=S)NCCCCO1 | 203.267 | 51.7561 | 0.213 | 4 | 2 | 26 | 67.59 |
OC1C=CN2C(C=CNC2=S)C1=C | C=C1C(O)C=CN2C(=S)NC=CC12 | false | CC1CCC2C(C)CCCC2C1C | C=C1CC=CN2C(=S)NC=CC12 | 194.259 | 54.7875 | 0.5032 | 2 | 2 | 23 | 35.5 |
CC=C(CC(C)C=NN)NC(N)=S | CC=C(CC(C)C=NN)NC(N)=S | true | CCCC(C)CC(CC)CC(C)C | 200.311 | 60.1385 | 0.6941 | 3 | 3 | 29 | 76.43 | |
CCOC1=CS(=O)(=O)N(NC)C1C | CCOC1=CS(=O)(=O)N(NC)C1C | true | CCCC1CC(C)(C)C(CC)C1C | O=S1(=O)C=CCN1 | 206.267 | 48.9895 | 0.0326 | 4 | 1 | 27 | 58.64 |
NN=C1CCC(OC=C1)S(N)(=O)=O | NN=C1C=COC(S(N)(=O)=O)CC1 | false | CCC1CCCC(C(C)(C)C)CC1 | N=C1C=COCCC1 | 205.239 | 47.9766 | -0.7602 | 5 | 2 | 24 | 107.77 |
COC=C1C(C)NN2C(=O)SC=C12 | COC=C1c2csc(=O)n2NC1C | false | CCCC1C(C)CC2C(C)CCC12 | C=C1CNn2c1csc2=O | 198.247 | 52.3877 | 0.8427 | 5 | 1 | 23 | 43.26 |
CC(O)C#CC(C(N)=O)S(C)(=O)=O | CC(O)C#CC(C(N)=O)S(C)(=O)=O | true | CC(C)CCC(C(C)C)C(C)(C)C | 205.235 | 47.283 | -1.7309 | 4 | 2 | 24 | 97.46 | |
CN=C(C)NC1(CNS1(=O)=O)C#C | C#CC1(NC(C)=NC)CNS1(=O)=O | false | CCC(C)CC1(CC)CCC1(C)C | O=S1(=O)CCN1 | 201.251 | 50.6552 | -1.1133 | 3 | 2 | 24 | 70.56 |
CC(C)NCC1NC(=S)N(O)C1=O | CC(C)NCC1NC(=S)N(O)C1=O | true | CC(C)CCC1CC(C)C(C)C1C | O=C1CNC(=S)N1 | 203.267 | 51.2929 | -0.5411 | 4 | 3 | 26 | 64.6 |
OCC1(C=C)C2CC3=NSC=C3N12 | C=CC1(CO)C2Cc3nscc3N21 | false | CCC1(CC)C2CC3CCCC3C21 | c1snc2c1N1CC1C2 | 194.259 | 52.0988 | 0.8049 | 4 | 1 | 23 | 36.13 |
CN(C)C1=CC2=C(S1)C=C(C2)C#C | C#CC1=Cc2sc(N(C)C)cc2C1 | false | CCC1CC2CC(C(C)C)CC2C1 | C1=Cc2sccc2C1 | 189.283 | 59.16 | 2.3868 | 2 | 0 | 24 | 3.24 |
NC1=CC(Cl)=C(CO)C(C=C)=C1N | C=Cc1c(N)c(N)cc(Cl)c1CO | false | CCC1C(C)CC(C)C(C)C1CC | c1ccccc1 | 198.653 | 56.2906 | 1.6397 | 3 | 3 | 24 | 72.27 |
NCC1=C(O)N(N=CC#C)C(=O)S1 | C#CC=Nn1c(O)c(CN)sc1=O | false | CCCCC1C(C)CC(CC)C1C | O=c1[nH]ccs1 | 197.219 | 50.8582 | -0.4588 | 6 | 2 | 20 | 80.61 |
NC(=S)N1NC2C3NCC2(C=C)C13 | C=CC12CNC3C1NN(C(N)=S)C32 | false | CCC12CCC3C1CC(C(C)C)C32 | C1NC2C3NNC2C13 | 196.279 | 53.7568 | -1.0548 | 3 | 3 | 25 | 53.32 |
CC(C)C(O)C=NN1SC=CC1=N | CC(C)C(O)C=Nn1sccc1=N | false | CC(C)C(C)CCC1CCCC1C | N=c1ccs[nH]1 | 199.279 | 52.8985 | 0.87987 | 5 | 2 | 26 | 61.37 |
CCC1=NSN=C1C(=CC#C)C#N | C#CC=C(C#N)c1nsnc1CC | false | CCCC(CC)C1CCCC1CC | c1cnsn1 | 189.243 | 51.71 | 1.64068 | 4 | 0 | 20 | 49.57 |
CC1(C)ON=CONC(=S)NC1=C | C=C1NC(=S)NOC=NOC1(C)C | false | CC1CCCCCC(C)(C)C(C)C1 | C=C1CON=CONC(=S)N1 | 201.251 | 52.7504 | 0.6479 | 4 | 2 | 24 | 54.88 |
CS(=O)(=O)NC1=CCC2=C1C=CO2 | CS(=O)(=O)NC1=CCc2occc21 | false | CC(C)(C)CC1CCC2CCCC21 | C1=Cc2ccoc2C1 | 199.231 | 48.3685 | 0.7258 | 3 | 1 | 22 | 59.31 |
CN1CC=C(C)C2=C1N(N)C(=O)S2 | CC1=CCN(C)c2c1sc(=O)n2N | false | CC1CC2C(C)CCC(C)C2C1C | O=c1[nH]c2c(s1)C=CCN2 | 197.263 | 55.6504 | 0.4767 | 5 | 1 | 24 | 51.26 |
O=S1(=O)CC2CC2(CC#C)C1C#N | C#CCC12CC1CS(=O)(=O)C2C#N | false | CCCC12CC1CC(C)(C)C2CC | O=S1(=O)CC2CC2C1 | 195.243 | 47.1778 | 0.33658 | 3 | 0 | 22 | 57.93 |
CC1=CC(OC(ON=C)=NN)=CS1 | C=NOC(=NN)Oc1csc(C)c1 | false | CCCC(CC)CC1CCC(C)C1 | c1ccsc1 | 199.235 | 51.9404 | 1.29722 | 6 | 1 | 22 | 69.2 |
CN=CN1CC2=NS(=O)(=O)NC2=C1 | CN=CN1C=C2NS(=O)(=O)N=C2C1 | false | CCCC1CC2CC(C)(C)CC2C1 | O=S1(=O)N=C2CNC=C2N1 | 200.223 | 48.6955 | -0.9095 | 3 | 1 | 21 | 74.13 |
COC1C2N=C3C=NSN3CC12C | COC1C2N=C3C=NSN3CC21C | false | CCC1C2CC3CCCC3CC12C | C1=NSN2CC3CC3N=C12 | 197.263 | 52.916 | 0.7516 | 5 | 0 | 24 | 37.19 |
CC1C2C=CS(=O)(=O)CN2C1C#N | CC1C(C#N)N2CS(=O)(=O)C=CC12 | false | CCC1C(C)C2CCC(C)(C)CC12 | O=S1(=O)C=CC2CCN2C1 | 198.247 | 47.1188 | 0.09848 | 4 | 0 | 23 | 61.17 |
CC1C(CNC(=S)NCC1=C)C#C | C#CC1CNC(=S)NCC(=C)C1C | false | CCC1CCC(C)CCC(C)C1C | C=C1CCCNC(=S)NC1 | 194.303 | 59.2304 | 0.9058 | 1 | 2 | 27 | 24.06 |
NS(=O)(=O)C(=CC#N)C1=NC=CN1 | N#CC=C(c1ncc[nH]1)S(N)(=O)=O | false | CCCC(C1CCCC1)C(C)(C)C | c1c[nH]cn1 | 198.207 | 45.2849 | -0.43732 | 4 | 2 | 19 | 112.63 |
CC12CS(=O)(=O)OCC1=NN=CN2 | CC12CS(=O)(=O)OCC1=NN=CN2 | true | CC1(C)CCC2CCCCC2(C)C1 | O=S1(=O)CC2NC=NN=C2CO1 | 203.223 | 47.2065 | -0.9074 | 6 | 1 | 22 | 80.12 |
CC1=NN=CN(C1)NC1=CSC=C1 | CC1=NN=CN(Nc2ccsc2)C1 | false | CC1CCCC(CC2CCCC2)C1 | C1=NN=CN(Nc2ccsc2)C1 | 194.263 | 56.2487 | 1.7948 | 5 | 1 | 23 | 39.99 |
CCC1OCC1CC1=COC=C1Cl | CCC1OCC1Cc1cocc1Cl | false | CCC1CCC1CC1CCCC1C | c1cc(CC2COC2)co1 | 200.665 | 50.943 | 2.9005 | 2 | 0 | 26 | 22.37 |
NC(=S)N1C=NC(=O)C11CCCC1 | NC(=S)N1C=NC(=O)C12CCCC2 | false | CC(C)C1CCC(C)C12CCCC2 | O=C1N=CNC12CCCC2 | 197.263 | 53.3224 | 0.4133 | 2 | 1 | 24 | 58.69 |
O=S1(=O)NOC=NNCCC2CC12 | O=S1(=O)NOC=NNCCC2CC21 | false | CC1(C)CCCCCCCC2CC21 | O=S1(=O)NOC=NNCCC2CC21 | 205.239 | 46.1472 | -0.8375 | 5 | 2 | 24 | 79.79 |
CCCOCC1=CN(SC1=O)C=N | CCCOCc1cn(C=N)sc1=O | false | CCCCCC1CC(CC)CC1C | O=c1cc[nH]s1 | 200.263 | 52.7077 | 1.29157 | 5 | 1 | 25 | 55.08 |
COC1=NOCCCC2=NSC1=C2 | COC1=NOCCCc2cc1sn2 | false | CCC1CCCCCC2CCC1C2 | C1=NOCCCc2cc1sn2 | 198.247 | 49.933 | 1.4139 | 5 | 0 | 23 | 43.71 |
CC12CC1NS(=O)(=O)N(CCN)O2 | CC12CC1NS(=O)(=O)N(CCN)O2 | true | CCCC1CC2(C)CC2CC1(C)C | O=S1(=O)NOC2CC2N1 | 207.255 | 45.7109 | -1.4423 | 4 | 2 | 26 | 84.66 |
CN1CC2C1CNC2S(=O)(=O)NN | CN1CC2C1CNC2S(=O)(=O)NN | true | CCC(C)(C)C1CCC2C(C)CC21 | C1NCC2NCC12 | 206.271 | 47.9416 | -2.361 | 5 | 3 | 27 | 87.46 |
CCC1NC(C)(C(=O)OC)S1(=O)=O | CCC1NC(C)(C(=O)OC)S1(=O)=O | true | CCC1CC(C)(C(C)CC)C1(C)C | O=S1(=O)CNC1 | 207.251 | 46.5555 | -0.3703 | 5 | 1 | 26 | 72.47 |
O=C1NS(=O)(=O)C2CN2C=C1C#C | C#CC1=CN2CC2S(=O)(=O)NC1=O | false | CCC1CC2CC2C(C)(C)CC1C | O=C1C=CN2CC2S(=O)(=O)N1 | 198.203 | 44.4725 | -1.3952 | 4 | 1 | 19 | 66.25 |
CC(C)(C1OC1CC#N)S(C)(=O)=O | CC(C)(C1OC1CC#N)S(C)(=O)=O | true | CCCC1CC1C(C)(C)C(C)(C)C | C1CO1 | 203.263 | 47.8138 | 0.49068 | 4 | 0 | 26 | 70.46 |
CC(C)N1C(C=CS1(=O)=O)C1CC1 | CC(C)N1C(C2CC2)C=CS1(=O)=O | false | CC(C)C1C(C2CC2)CCC1(C)C | O=S1(=O)C=CC(C2CC2)N1 | 201.291 | 51.5468 | 1.3325 | 2 | 0 | 28 | 37.38 |
COC1(CC1)C(C#C)S(=O)(=O)C=C | C#CC(C1(OC)CC1)S(=O)(=O)C=C | false | CCC(C(C)(C)CC)C1(CC)CC1 | C1CC1 | 200.259 | 50.7118 | 0.7255 | 3 | 0 | 25 | 43.37 |
CNCC#CC(=C)S(=O)(=O)C1CO1 | C=C(C#CCNC)S(=O)(=O)C1CO1 | false | CCCCCC(C)C(C)(C)C1CC1 | C1CO1 | 201.247 | 49.5025 | -0.506 | 4 | 1 | 24 | 58.7 |
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