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=C2C=NN(C=NN)C2=C(O)S1 | Cc1sc(O)c2c1cnn2C=NN | false | CCCC1CCC2C(C)CC(C)C12 | c1n[nH]c2cscc12 | 196.235 | 52.0892 | 0.86192 | 6 | 2 | 21 | 76.43 |
CC1NC2C1C(=O)C(C)OS2(=O)=O | CC1OS(=O)(=O)C2NC(C)C2C1=O | false | CC1CC(C)(C)C2CC(C)C2C1C | O=C1COS(=O)(=O)C2NCC12 | 205.235 | 44.3495 | -0.762 | 5 | 1 | 24 | 72.47 |
CCN(C)CC(=NOC)S(N)(=O)=O | CCN(C)CC(=NOC)S(N)(=O)=O | true | CCCC(CC(C)CC)C(C)(C)C | 209.271 | 50.7222 | -0.8135 | 5 | 1 | 28 | 84.99 | |
CC(CC1=CSC(N)=N1)NC(C)=N | CC(=N)NC(C)Cc1csc(N)n1 | false | CC(C)CC(C)CC1CCC(C)C1 | c1cscn1 | 198.295 | 56.2288 | 1.24307 | 4 | 3 | 27 | 74.79 |
CN1CC2=CC(N)=C(C#C)C(Cl)=C12 | C#Cc1c(N)cc2c(c1Cl)N(C)C2 | false | CCC1C(C)CC2CC(C)C2C1C | c1ccc2c(c1)CN2 | 192.649 | 55.9064 | 1.8533 | 2 | 1 | 22 | 29.26 |
NC1C2C3CN3C(=S)N2C=NC1=O | NC1C(=O)N=CN2C(=S)N3CC3C12 | false | CC1CCC2C(C)C3CC3C2C1C | O=C1CC2C3CN3C(=S)N2C=N1 | 196.235 | 50.1934 | -1.4645 | 3 | 1 | 21 | 61.7 |
CC(=O)CC1(C)CN(C=O)S1(=O)=O | CC(=O)CC1(C)CN(C=O)S1(=O)=O | true | CCC1CC(C)(CC(C)C)C1(C)C | O=S1(=O)CCN1 | 205.235 | 45.3928 | -0.474 | 4 | 0 | 24 | 71.52 |
CCC1(CN1N=C1OC=NS1)C=C | C=CC1(CC)CN1N=c1ocns1 | false | CCC1(CC)CC1CC1CCCC1 | c1nsc(=NN2CC2)o1 | 197.263 | 49.868 | 1.2022 | 5 | 0 | 24 | 41.4 |
OC1=C2C(NS1)=NN=C2C(=O)C=C | C=CC(=O)c1nnc2[nH]sc(O)c1-2 | false | CCC(C)C1CCC2CCC(C)C21 | c1nnc2[nH]scc1-2 | 195.203 | 47.074 | 1.0453 | 5 | 2 | 18 | 78.87 |
CC12CC3C1CS(=O)(=O)C(N2)C3=O | CC12CC3C(=O)C(N1)S(=O)(=O)CC32 | false | CC1C2CC3(C)CC1C(C)(C)CC23 | O=C1C2CC3NC1S(=O)(=O)CC32 | 201.247 | 45.7195 | -0.692 | 4 | 1 | 24 | 63.24 |
CC(=C)CC(C=O)C1=CSC(C)=N1 | C=C(C)CC(C=O)c1csc(C)n1 | false | CCC(CC(C)C)C1CCC(C)C1 | c1cscn1 | 195.287 | 55.087 | 2.70022 | 3 | 0 | 26 | 29.96 |
O=S1(=O)CC2C3CC2(COC13)C#N | N#CC12COC3C(C1)C2CS3(=O)=O | false | CCC12CCC3C(C1)C2CC3(C)C | O=S1(=O)CC2C3COC1C2C3 | 199.231 | 43.1698 | -0.08282 | 4 | 0 | 22 | 67.16 |
C=C1C2CCC2C2C=CC1S2(=O)=O | C=C1C2CCC2C2C=CC1S2(=O)=O | true | CC1C2CCC2C2CCC1C2(C)C | C=C1C2CCC2C2C=CC1S2(=O)=O | 196.271 | 50.9898 | 1.3042 | 2 | 0 | 25 | 34.14 |
C1C=CC2=C1OC(O2)C1=NSC=N1 | C1=CC2=C(C1)OC(c1ncsn1)O2 | false | C1CCC(C2CC3CCCC3C2)C1 | C1=CC2=C(C1)OC(c1ncsn1)O2 | 194.215 | 45.603 | 1.755 | 5 | 0 | 19 | 44.24 |
CN(C=N)C1C(NS1(=O)=O)C(C)=C | C=C(C)C1NS(=O)(=O)C1N(C)C=N | false | CCC(C)C1C(C(C)C)CC1(C)C | O=S1(=O)CCN1 | 203.267 | 50.9922 | -0.27093 | 3 | 2 | 26 | 73.26 |
CC(C)S(=O)(=O)C1(CC(O)C1)C=C | C=CC1(S(=O)(=O)C(C)C)CC(O)C1 | false | CCC1(C(C)(C)C(C)C)CC(C)C1 | C1CCC1 | 204.291 | 52.2246 | 0.8891 | 3 | 1 | 29 | 54.37 |
CC1CCC2C=CC(C12)S(N)(=O)=O | CC1CCC2C=CC(S(N)(=O)=O)C12 | false | CC1CCC2CCC(C(C)(C)C)C12 | C1=CC2CCCC2C1 | 201.291 | 51.4132 | 0.8756 | 2 | 1 | 28 | 60.16 |
CNNC(=S)N1CC(=C)C(CO)=C1 | C=C1CN(C(=S)NNC)C=C1CO | false | CCCC(C)C1CC(C)C(CC)C1 | C=C1C=CNC1 | 199.279 | 55.8082 | -0.2567 | 3 | 3 | 26 | 47.53 |
CC1=CC(=NS1)C(=C)C(N)=CC#N | C=C(C(N)=CC#N)c1cc(C)sn1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1cnsc1 | 191.259 | 53.7684 | 1.8309 | 4 | 1 | 22 | 62.7 |
CN1CCOC2=C(C1)N=C(CN)S2 | CN1CCOc2sc(CN)nc2C1 | false | CCC1CC2CCCC(C)CC2C1 | c1nc2c(s1)OCCNC2 | 199.279 | 51.8344 | 0.426 | 5 | 1 | 26 | 51.38 |
O=S1(=O)C=CN(C=NC=N1)N1CC1 | O=S1(=O)C=CN(N2CC2)C=NC=N1 | false | CC1(C)CCCCC(C2CC2)CC1 | O=S1(=O)C=CN(N2CC2)C=NC=N1 | 200.223 | 48.4558 | -0.6098 | 5 | 0 | 21 | 65.11 |
O=C1C=CC(CNS1(=O)=O)C1CC1 | O=C1C=CC(C2CC2)CNS1(=O)=O | false | CC1CCC(C2CC2)CCC1(C)C | O=C1C=CC(C2CC2)CNS1(=O)=O | 201.247 | 47.2835 | 0.0284 | 3 | 1 | 24 | 63.24 |
CN(O)S(=O)(=O)C12CC1NC(=N)O2 | CN(O)S(=O)(=O)C12CC1NC(=N)O2 | true | CC1CC2CC2(C(C)(C)C(C)C)C1 | N=C1NC2CC2O1 | 207.211 | 41.5527 | -1.33963 | 5 | 3 | 22 | 102.72 |
CS(=O)(=O)CC1NN=C(N)C2CC12 | CS(=O)(=O)CC1NN=C(N)C2CC12 | true | CC1CCC(CC(C)(C)C)C2CC12 | C1=NNCC2CC12 | 203.267 | 49.8539 | -1.0889 | 5 | 2 | 26 | 84.55 |
CC1NC2=C(C=C(O)S2)C(=C)C1O | C=C1c2cc(O)sc2NC(C)C1O | false | CC1CC2CC(C)C(C)C(C)C2C1 | C=C1CCNc2sccc21 | 197.259 | 54.1093 | 1.6418 | 4 | 3 | 24 | 52.49 |
O=S1(=O)C2CC1C1CN1N=CC=C2 | O=S1(=O)C2C=CC=NN3CC3C1C2 | false | CC1(C)C2CCCCC3CC3C1C2 | O=S1(=O)C2C=CC=NN3CC3C1C2 | 198.247 | 49.2388 | -0.2181 | 4 | 0 | 23 | 49.51 |
CC=C1C(C)C(O)CS(=O)(=O)C1=O | CC=C1C(=O)S(=O)(=O)CC(O)C1C | false | CCC1C(C)C(C)CC(C)(C)C1C | C=C1CCCS(=O)(=O)C1=O | 204.247 | 47.7216 | -0.1153 | 4 | 1 | 25 | 71.44 |
CC1=C(C2OC2C(N)=N)C(O)=CS1 | Cc1scc(O)c1C1OC1C(=N)N | false | CC(C)C1CC1C1C(C)CCC1C | c1cc(C2CO2)cs1 | 198.247 | 50.2489 | 1.13799 | 4 | 3 | 23 | 82.63 |
N=CNC(=O)C12CCC(N1)S2(=O)=O | N=CNC(=O)C12CCC(N1)S2(=O)=O | true | CCCC(C)C12CCC(C1)C2(C)C | O=S1(=O)C2CCC1N2 | 203.223 | 44.7349 | -1.45613 | 5 | 3 | 22 | 99.12 |
CC1ON=C2ON3C=CC(Cl)=C3C12 | CC1ON=C2On3ccc(Cl)c3C21 | false | CC1CCC2CC3CCC(C)C3C12 | c1cc2n(c1)OC1=NOCC12 | 198.609 | 46.745 | 1.3995 | 4 | 0 | 20 | 35.75 |
NC(=S)N1N=CC=CC1C(=O)C=C | C=CC(=O)C1C=CC=NN1C(N)=S | false | CCC(C)C1CCCCC1C(C)C | C1=CCNN=C1 | 195.247 | 55.2484 | 0.2113 | 3 | 1 | 22 | 58.69 |
O=S1(=O)C=NC2=NOCOCCN12 | O=S1(=O)C=NC2=NOCOCCN21 | false | CC1(C)CCC2CCCCCCC21 | O=S1(=O)C=NC2=NOCOCCN21 | 205.195 | 43.4568 | -1.0646 | 6 | 0 | 20 | 80.56 |
CC1C2CC2N(N)C(=S)N1C(N)=S | CC1C2CC2N(N)C(=S)N1C(N)=S | true | CC(C)C1C(C)C(C)C2CC2C1C | S=C1NCC2CC2N1 | 216.335 | 58.6058 | -0.2168 | 3 | 2 | 25 | 58.52 |
N=C1SN=NN1CC=CC=CC#C | C#CC=CC=CCn1nnsc1=N | false | CCCCCCCC1CCCC1C | N=c1[nH]nns1 | 192.247 | 50.8667 | 0.56467 | 5 | 1 | 21 | 54.56 |
CC1=NC(CC(=NO)C#C)=C(N)S1 | C#CC(Cc1nc(C)sc1N)=NO | false | CCC(CC)CC1CC(C)CC1C | c1cscn1 | 195.247 | 53.0219 | 1.03962 | 5 | 2 | 22 | 71.5 |
NC12CC(C=CC=C1)C1=C2SC=N1 | NC12C=CC=CC(C1)c1ncsc12 | false | CC12CCCCC(C1)C1CCCC12 | C1=CC2CC(C=C1)c1scnc12 | 190.271 | 53.6174 | 1.9104 | 3 | 1 | 23 | 38.91 |
CC1(COC1)C1NS(=O)(=O)CC1O | CC1(C2NS(=O)(=O)CC2O)COC1 | false | CC1CC(C)(C)CC1C1(C)CCC1 | O=S1(=O)CCC(C2COC2)N1 | 207.251 | 45.6433 | -1.3146 | 4 | 2 | 26 | 75.63 |
ONS(=O)(=O)C1=CC=CC=NC1=N | N=c1nccccc1S(=O)(=O)NO | false | CCC(C)(C)C1CCCCCC1C | N=c1cccccn1 | 201.207 | 42.1997 | -0.77143 | 5 | 3 | 20 | 103.14 |
OCCCC1=NC=NC(=O)S1(=O)=O | O=C1N=CN=C(CCCO)S1(=O)=O | false | CCCCC1CCCC(C)C1(C)C | O=C1N=CN=CS1(=O)=O | 204.207 | 46.5626 | -0.2659 | 5 | 1 | 21 | 96.16 |
COCC1(C)C2C3CCN3C(=S)N12 | COCC1(C)C2C3CCN3C(=S)N21 | false | CCCC1(C)C2C(C)C3CCC3C21 | S=C1N2CCC2C2CN12 | 198.291 | 53.617 | 0.4485 | 2 | 0 | 27 | 15.48 |
CC1=CSC2=C1C1=C(S2)C=CN1N | Cc1csc2sc3ccn(N)c3c12 | false | CC1CCC2CC3CCC(C)C3C12 | c1cc2sc3sccc3c2[nH]1 | 208.311 | 60.0854 | 2.93972 | 4 | 1 | 21 | 30.95 |
C=CC12CN1NC(=S)N(C=C2)N=C | C=CC12C=CN(N=C)C(=S)NN1C2 | false | CCC1CCC2(CC)CC2CC1C | S=C1NC=CC2CN2N1 | 194.263 | 55.8957 | 0.4612 | 3 | 1 | 23 | 30.64 |
CCC1=C(NS(=O)(=O)C1(C)O)C=C | C=CC1=C(CC)C(C)(O)S(=O)(=O)N1 | false | CCC1CC(C)(C)C(C)(C)C1CC | O=S1(=O)CC=CN1 | 203.263 | 50.1933 | 0.478 | 3 | 2 | 26 | 66.4 |
CC1NC11C(CN(O)S1(=O)=O)C=O | CC1NC12C(C=O)CN(O)S2(=O)=O | false | CCC1CC(C)C(C)(C)C12CC2C | O=S1(=O)NCCC12CN2 | 206.223 | 42.295 | -1.4759 | 5 | 2 | 23 | 96.62 |
CN=C1N(N)SC(C2COC2)=C1C | CN=c1c(C)c(C2COC2)sn1N | false | CCC1C(C)CC(C2CCC2)C1C | N=c1cc(C2COC2)s[nH]1 | 199.279 | 52.2434 | 0.21612 | 5 | 1 | 26 | 52.54 |
CNC1=CSC(N1)=NC(=O)COC | CNc1csc(=NC(=O)COC)[nH]1 | false | CCCC(C)CC1CCC(CC)C1 | N=c1[nH]ccs1 | 201.251 | 50.6624 | 0.1916 | 4 | 2 | 24 | 66.48 |
CC1CC1CCS(=O)(=O)NCC=O | CC1CC1CCS(=O)(=O)NCC=O | true | CCCCC(C)(C)CCC1CC1C | C1CC1 | 205.279 | 49.7415 | 0.1508 | 3 | 1 | 28 | 63.24 |
CCC1=CNC(=S)NNC1CC#N | CCC1=CNC(=S)NNC1CC#N | true | CCCC1CCC(C)CCC1CC | S=C1NC=CCNN1 | 196.279 | 54.3971 | 0.54488 | 3 | 3 | 25 | 59.88 |
C=COC1=NN2C3=CSC=C3C2=C1 | C=COc1cc2n(n1)-c1cscc1-2 | false | CCCC1CC2C3CCCC3C2C1 | c1cc2n(n1)-c1cscc1-2 | 190.227 | 51.26 | 2.4365 | 4 | 0 | 19 | 27.05 |
N#CCC1=CC2NC2C2=CSC=C12 | N#CCC1=CC2NC2c2cscc21 | false | CCCC1CC2CC2C2CCCC12 | C1=CC2NC2c2cscc21 | 188.255 | 52.1907 | 2.07168 | 3 | 1 | 21 | 45.73 |
CC(=N)NC(=C)N(O)C(=S)N1CC1 | C=C(NC(C)=N)N(O)C(=S)N1CC1 | false | CC(C)CC(C)C(C)C(C)C1CC1 | C1CN1 | 200.267 | 53.4729 | 0.33607 | 3 | 3 | 25 | 62.36 |
CC(=O)NOC1=NC=C(Cl)C=C1C | CC(=O)NOc1ncc(Cl)cc1C | false | CC(C)CCC1CCC(C)CC1C | c1ccncc1 | 200.625 | 48.4287 | 1.47332 | 3 | 1 | 22 | 51.22 |
CC=CNC1=NNC(=S)NCCO1 | CC=CNC1=NNC(=S)NCCO1 | true | CCCCC1CCCCC(C)CC1 | S=C1NCCOC=NN1 | 200.267 | 55.0731 | -0.1251 | 4 | 3 | 25 | 57.68 |
CCCNC(=S)NCC(=O)N(C)C | CCCNC(=S)NCC(=O)N(C)C | true | CCCCC(C)CCC(C)C(C)C | 203.311 | 57.5884 | -0.0513 | 2 | 2 | 30 | 44.37 | |
C1N=C2SN=NN2C=CC#CC#C1 | C1#CC=CN2N=NSC2=NCC#C1 | false | C1CCCCC2CCCC2CCC1 | C1#CC=CN2N=NSC2=NCC#C1 | 188.215 | 51.28 | 1.2075 | 5 | 0 | 17 | 40.32 |
NN1C=C(Cl)C(=N1)C(O)(C#C)C#C | C#CC(O)(C#C)c1nn(N)cc1Cl | false | CCC(C)(CC)C1CC(C)CC1C | c1cn[nH]c1 | 195.609 | 48.9502 | -0.2957 | 4 | 2 | 19 | 64.07 |
CC1(C)NCC(=O)NC(=S)NC1=N | CC1(C)NCC(=O)NC(=S)NC1=N | true | CC1CCC(C)(C)C(C)CC(C)C1 | N=C1CNCC(=O)NC(=S)N1 | 200.267 | 53.6848 | -0.66383 | 4 | 4 | 25 | 77.01 |
NC=C1C2NCC3CC(C23)S1(=O)=O | NC=C1C2NCC3CC(C32)S1(=O)=O | false | CCC1C2CCC3CC(C32)C1(C)C | C=C1C2NCC3CC(C32)S1(=O)=O | 200.263 | 48.3659 | -0.8086 | 4 | 2 | 25 | 72.19 |
CN1C=NOCC2=CNS(=O)(=O)C12 | CN1C=NOCC2=CNS(=O)(=O)C21 | false | CC1CCCCC2CCC(C)(C)C12 | O=S1(=O)NC=C2CON=CNC21 | 203.223 | 46.1335 | -0.9653 | 5 | 1 | 22 | 71 |
O=C1NC(=S)NS(=O)(=O)C#CC#C1 | O=C1C#CC#CS(=O)(=O)NC(=S)N1 | false | CC1CCCCC(C)(C)CC(C)C1 | O=C1C#CC#CS(=O)(=O)NC(=S)N1 | 214.227 | 48.3482 | -1.7152 | 4 | 2 | 15 | 75.27 |
NN(CC=CC#C)C(=S)N(O)C=O | C#CC=CCN(N)C(=S)N(O)C=O | false | CCCCCC(C)C(C)C(C)CC | 199.235 | 51.1539 | -0.516 | 4 | 2 | 22 | 69.8 | |
OC1=CN=NN1C=CCS(O)(=O)=O | O=S(=O)(O)CC=Cn1nncc1O | false | CC1CCCC1CCCC(C)(C)C | c1c[nH]nn1 | 205.195 | 43.4324 | -0.6578 | 6 | 2 | 20 | 105.31 |
CONS(=O)(=O)N1CC1C(=C)C#C | C#CC(=C)C1CN1S(=O)(=O)NOC | false | CCCC(C)(C)C1CC1C(C)CC | C1CN1 | 202.235 | 47.5315 | -0.7442 | 3 | 1 | 23 | 58.41 |
O=C1OCC1C1=NSC(=N1)N1CC1 | O=C1OCC1c1nsc(N2CC2)n1 | false | CC1CCC1C1CCC(C2CC2)C1 | O=C1OCC1c1nsc(N2CC2)n1 | 197.219 | 45.822 | -0.0015 | 6 | 0 | 20 | 55.09 |
N#CC1=C(CC=CC2CN2)SN=C1 | N#Cc1cnsc1CC=CC1CN1 | false | CCC1CCCC1CCCC1CC1 | C(=CC1CN1)Cc1ccns1 | 191.259 | 51.4637 | 1.08528 | 4 | 1 | 22 | 58.62 |
CC1=C2OCS(=O)(=O)N2CC2CC12 | CC1=C2OCS(=O)(=O)N2CC2CC12 | true | CC1C2CC2CC2C1CCC2(C)C | O=S1(=O)COC2=CC3CC3CN21 | 201.247 | 45.8748 | 0.4871 | 3 | 0 | 24 | 46.61 |
O=C(C=CN1CCNS1(=O)=O)C#N | N#CC(=O)C=CN1CCNS1(=O)=O | false | CCC(C)CCC1CCCC1(C)C | O=S1(=O)NCCN1 | 201.207 | 43.3885 | -1.25722 | 4 | 1 | 20 | 90.27 |
CCOCC1=NSC=C1C=C(C)C | CCOCc1nscc1C=C(C)C | false | CCCCC1CCCC1CC(C)C | c1cnsc1 | 197.303 | 56.769 | 3.1028 | 3 | 0 | 28 | 22.12 |
C1C2CN1C1=NN=C(CCOC2)S1 | C1Cc2nnc(s2)N2CC(CO1)C2 | false | C1CCC2CC(C2)C2CCC(C1)C2 | C1Cc2nnc(s2)N2CC(CO1)C2 | 197.263 | 50.135 | 0.547 | 5 | 0 | 24 | 38.25 |
NN1C(C=C)C2=C(SC(=O)N2)C1=N | C=CC1c2[nH]c(=O)sc2C(=N)N1N | false | CCC1C(C)C(C)C2CC(C)CC12 | N=C1NCc2[nH]c(=O)sc21 | 196.235 | 50.7328 | 0.17817 | 4 | 3 | 21 | 85.97 |
CNN=C1CC2=C(SC(=O)N2)C1C | CNN=C1Cc2[nH]c(=O)sc2C1C | false | CCCC1CC2CC(C)CC2C1C | N=C1Cc2[nH]c(=O)sc2C1 | 197.263 | 53.5534 | 0.6714 | 4 | 2 | 24 | 57.25 |
CCCCNC(=S)NN(C)CC#N | CCCCNC(=S)NN(C)CC#N | true | CCCCCC(C)CC(C)CCC | 200.311 | 56.8874 | 0.62098 | 3 | 2 | 29 | 51.09 | |
CC1(CO)CCC2=C(N1)SC(=O)S2 | CC1(CO)CCc2sc(=O)sc2N1 | false | CCC1(C)CCC2CC(C)CC2C1 | O=c1sc2c(s1)NCCC2 | 217.315 | 55.9005 | 1.2789 | 5 | 2 | 24 | 49.33 |
OC1(CC1)C1=CN2SN=CC2=NC1 | OC1(C2=CN3SN=CC3=NC2)CC1 | false | CC1(C2CCC3CCCC3C2)CC1 | C1=NSN2C=C(C3CC3)CN=C12 | 195.247 | 52.4908 | 0.7569 | 5 | 1 | 22 | 48.19 |
O=S1(=O)CC=C2C3CNC3C=C2N1 | O=S1(=O)CC=C2C(=CC3NCC23)N1 | false | CC1(C)CCC2C(CC3CCC32)C1 | O=S1(=O)CC=C2C(=CC3NCC23)N1 | 198.247 | 48.3692 | -0.6687 | 3 | 2 | 23 | 58.2 |
CCNC1(CC(C)C1)C1=NSN=N1 | CCNC1(c2nnsn2)CC(C)C1 | false | CCCC1(C2CCCC2)CC(C)C1 | C1CC(c2nnsn2)C1 | 198.295 | 51.4567 | 1.1678 | 5 | 1 | 27 | 50.7 |
CC12OC3C(NC(=N)S1(=O)=O)C3O2 | CC12OC3C(NC(=N)S1(=O)=O)C3O2 | true | CC1CC2C3CC(C)(CC23)C1(C)C | N=C1NC2C3OC(OC23)S1(=O)=O | 204.207 | 41.7212 | -1.22093 | 5 | 2 | 21 | 88.48 |
CS(=O)(=O)C1(C=CCN2CC12)C#N | CS(=O)(=O)C1(C#N)C=CCN2CC21 | false | CCC1(C(C)(C)C)CCCC2CC21 | C1=CCN2CC2C1 | 198.247 | 47.6888 | -0.45262 | 4 | 0 | 23 | 60.94 |
CN1SC(CO)=NC1=NC=CC=O | Cn1sc(CO)nc1=NC=CC=O | false | CCCCCC1CC(CC)CC1C | N=c1ncs[nH]1 | 199.235 | 47.7748 | -0.4128 | 6 | 1 | 22 | 67.48 |
NC(=O)C(C(O)C=O)C1=CC=CS1 | NC(=O)C(c1cccs1)C(O)C=O | false | CCC(C)C(C(C)C)C1CCCC1 | c1ccsc1 | 199.231 | 48.3252 | -0.1232 | 4 | 2 | 22 | 80.39 |
NC1=NC2=C(CC=C3NC=NC23)S1 | Nc1nc2c(s1)CC=C1NC=NC12 | false | CC1CC2CCC3CCCC3C2C1 | C1=NC2C(=CCc3scnc32)N1 | 192.247 | 52.6821 | 0.8379 | 5 | 2 | 21 | 63.3 |
CNC(=S)NCC1NC1(C)C(C)=O | CNC(=S)NCC1NC1(C)C(C)=O | true | CCC(C)CCC1CC1(C)C(C)C | C1CN1 | 201.295 | 55.6701 | -0.6002 | 3 | 3 | 28 | 63.07 |
CS(=O)(=O)C1=CCCN2C(C=O)C12 | CS(=O)(=O)C1=CCCN2C(C=O)C12 | true | CCC1C2CCCC(C(C)(C)C)C12 | C1=CC2CN2CC1 | 201.247 | 47.8898 | -0.4297 | 4 | 0 | 24 | 54.22 |
CC(O)C(C)(C)C1=NC(O)=C(C)S1 | Cc1sc(C(C)(C)C(C)O)nc1O | false | CC1CC(C(C)(C)C(C)C)CC1C | c1cscn1 | 201.291 | 53.2226 | 1.81552 | 4 | 2 | 28 | 53.35 |
CC1=C2OC(=C)CCN2SC1=NO | C=C1CCn2sc(=NO)c(C)c2O1 | false | CCC1CC2CCC(C)CC2C1C | C=C1CCn2sc(=N)cc2O1 | 198.247 | 48.7805 | 1.44412 | 5 | 1 | 23 | 46.75 |
CCS(=O)(=O)C=CNN=CN=CN | CCS(=O)(=O)C=CNN=CN=CN | true | CCCCCCCCC(C)(C)CC | 204.255 | 52.9079 | -0.5878 | 4 | 2 | 25 | 96.91 | |
N#CC1(NN=C2SNN=C12)C1CC1 | N#CC1(C2CC2)NN=C2SNN=C21 | false | CCC1(C2CC2)CCC2CCCC21 | C1CC1C1NN=C2SNN=C21 | 193.235 | 49.8004 | 0.18288 | 6 | 2 | 20 | 72.57 |
CCNCC(=C)C1=CSC(N)=C1Cl | C=C(CNCC)c1csc(N)c1Cl | false | CCCCC(C)C1CCC(C)C1C | c1ccsc1 | 216.737 | 61.3191 | 2.6064 | 3 | 2 | 26 | 38.05 |
NC1=C(N=NS1)C#CC1=CON=C1 | Nc1snnc1C#Cc1cnoc1 | false | CC1CCCC1CCC1CCCC1 | C(#Cc1csnn1)c1cnoc1 | 192.203 | 46.8044 | 0.5081 | 6 | 1 | 17 | 77.83 |
C=C1CN=CN(C=N)S(=O)(=O)C=C1 | C=C1C=CS(=O)(=O)N(C=N)C=NC1 | false | CCC1CCCC(C)CCC1(C)C | C=C1C=CS(=O)(=O)NC=NC1 | 199.235 | 51.1815 | 0.33707 | 4 | 1 | 22 | 73.59 |
CC1C2CC(CC3=CSC=C13)N2C | CC1c2cscc2CC2CC1N2C | false | CC1C2CC3CCCC3C(C)C1C2 | c1scc2c1CC1CC(C2)N1 | 193.315 | 56.394 | 2.4804 | 2 | 0 | 28 | 3.24 |
CC(O)CC1=CCC=CNC(=S)N1 | CC(O)CC1=CCC=CNC(=S)N1 | true | CC(C)CC1CCCCCC(C)C1 | S=C1NC=CCC=CN1 | 198.291 | 57.0072 | 1.0227 | 2 | 3 | 27 | 44.29 |
CNN=C(C)NS(=O)(=O)NC1CC1 | CNN=C(C)NS(=O)(=O)NC1CC1 | true | CCCC(C)CC(C)(C)CC1CC1 | C1CC1 | 206.271 | 50.3819 | -0.8744 | 4 | 3 | 27 | 82.59 |
NCCC1=CCCC2=C(O1)N=NS2 | NCCC1=CCCc2snnc2O1 | false | CCCC1CCCC2CCCC2C1 | C1=COc2nnsc2CC1 | 197.263 | 50.6124 | 1.0958 | 5 | 1 | 24 | 61.03 |
CCC1C(C=O)N1S(=O)(=O)C1CC1 | CCC1C(C=O)N1S(=O)(=O)C1CC1 | true | CCC1C(CC)C1C(C)(C)C1CC1 | O=S(=O)(C1CC1)N1CC1 | 203.263 | 47.7118 | 0.1403 | 3 | 0 | 26 | 54.22 |
CC1OC1C(CN)(CO)NC(N)=S | CC1OC1C(CN)(CO)NC(N)=S | true | CCC(CC)(CC(C)C)C1CC1C | C1CO1 | 205.283 | 53.1273 | -1.7033 | 4 | 4 | 28 | 96.83 |
OC(C1CC=NO1)C1=C(O)SC=N1 | Oc1scnc1C(O)C1CC=NO1 | false | CC1CCCC1C(C)C1CCCC1 | C1=NOC(Cc2cscn2)C1 | 200.219 | 46.7206 | 0.6568 | 6 | 2 | 21 | 74.94 |
CN(C=O)C(=S)N(CCN)N1CC1 | CN(C=O)C(=S)N(CCN)N1CC1 | true | CCCC(C1CC1)C(C)C(C)CC | C1CN1 | 202.283 | 53.7584 | -1.1492 | 4 | 1 | 27 | 52.58 |
CC1=C(N=CNC(N)=S)C(N)C=C1 | CC1=C(N=CNC(N)=S)C(N)C=C1 | true | CC(C)CCCC1C(C)CCC1C | C1=CCC=C1 | 196.279 | 58.2285 | 0.019 | 3 | 3 | 25 | 76.43 |
O=CC12NC(CS1(=O)=O)(C=C2)C#C | C#CC12C=CC(C=O)(N1)S(=O)(=O)C2 | false | CCC12CCC(CC)(C1)C(C)(C)C2 | O=S1(=O)CC2C=CC1N2 | 197.215 | 46.4215 | -1.1586 | 4 | 1 | 20 | 63.24 |
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