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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=O)C1OCC1NS(=O)(=O)C#C | C#CS(=O)(=O)NC1COC1C(C)=O | false | CCC(C)(C)CC1CCC1C(C)C | C1COC1 | 203.219 | 45.0975 | -1.1471 | 4 | 1 | 22 | 72.47 |
C=CC12CCC1S(=O)(=O)NC(=O)O2 | C=CC12CCC1S(=O)(=O)NC(=O)O2 | true | CCC12CCC1C(C)(C)CC(C)C2 | O=C1NS(=O)(=O)C2CCC2O1 | 203.219 | 44.4865 | 0.1432 | 4 | 1 | 22 | 72.47 |
CN1CC=CC1C=CNC(=S)NO | CN1CC=CC1C=CNC(=S)NO | true | CCC(C)CCCC1CCCC1C | C1=CCNC1 | 199.279 | 55.3539 | 0.2236 | 3 | 3 | 26 | 47.53 |
CC1N(C=C)C(=S)NC=C1C1CO1 | C=CN1C(=S)NC=C(C2CO2)C1C | false | CCC1C(C)CCC(C2CC2)C1C | S=C1NC=C(C2CO2)CN1 | 196.275 | 55.0547 | 0.9912 | 2 | 1 | 25 | 27.8 |
OC(C=O)(C#C)C1=NC=CS1(=O)=O | C#CC(O)(C=O)C1=NC=CS1(=O)=O | false | CCC(C)(CC)C1CCCC1(C)C | O=S1(=O)C=CN=C1 | 199.187 | 45.3416 | -1.1523 | 5 | 1 | 18 | 83.8 |
COC1CC(=CC)C2=C1SC(O)=C2 | CC=C1CC(OC)c2sc(O)cc21 | false | CCC1CC(CC)C2CC(C)CC12 | C=C1CCc2sccc21 | 196.271 | 54.0018 | 2.9482 | 3 | 1 | 25 | 29.46 |
CC1OC=COC2=C(C=CS2)C1=C | C=C1c2ccsc2OC=COC1C | false | CC1CCCCC2CCCC2C1C | C=C1COC=COc2sccc21 | 194.255 | 53.668 | 3.03 | 3 | 0 | 23 | 18.46 |
CC1C=CCC1(C)C#CS(N)(=O)=O | CC1C=CCC1(C)C#CS(N)(=O)=O | true | CC1CCCC1(C)CCC(C)(C)C | C1=CCCC1 | 199.275 | 51.9112 | 0.8381 | 2 | 1 | 26 | 60.16 |
O=C1CN=C2NC3=C(SC=C3)N2N1 | O=C1CN=C2Nc3ccsc3N2N1 | false | CC1CCC2CC3CCCC3C2C1 | O=C1CN=C2Nc3ccsc3N2N1 | 194.219 | 50.8654 | 0.3808 | 5 | 2 | 19 | 56.73 |
CC(=C)CS(=O)(=O)C(=CC#C)C#C | C#CC=C(C#C)S(=O)(=O)CC(=C)C | false | CCCC(CC)C(C)(C)CC(C)C | 194.255 | 54.3498 | 1.1276 | 2 | 0 | 23 | 34.14 | |
C=CC12CC=CC1C1=C(O2)C=NS1 | C=CC12CC=CC1c1sncc1O2 | false | CCC12CCCC1C1CCCC1C2 | C1=CC2c3sncc3OC2C1 | 191.255 | 52.168 | 2.5038 | 3 | 0 | 22 | 22.12 |
CN=C1C=CC2=C(SC=C2O)N=N1 | CN=c1ccc2c(O)csc2nn1 | false | CCC1CCC2CCC(C)C2CC1 | N=c1ccc2ccsc2nn1 | 193.231 | 50.5668 | 0.9274 | 5 | 1 | 20 | 58.37 |
CC(C1CC1C=C)N1C=CSC1=O | C=CC1CC1C(C)n1ccsc1=O | false | CCC1CC1C(C)C1CCCC1C | O=c1sccn1CC1CC1 | 195.287 | 55.084 | 2.2929 | 3 | 0 | 26 | 22 |
CC1C2=C(NSC2=NO)C=CC1=C | C=C1C=Cc2[nH]sc(=NO)c2C1C | false | CCC1CCC2CCC(C)C(C)C12 | C=C1C=Cc2[nH]sc(=N)c2C1 | 194.259 | 52.6082 | 2.0526 | 3 | 2 | 23 | 48.38 |
CC(CCCN(N=C)C(N)=S)C=O | C=NN(CCCC(C)C=O)C(N)=S | false | CCC(C)CCCC(CC)C(C)C | 201.295 | 57.5024 | 0.7628 | 3 | 1 | 28 | 58.69 | |
CNC12CC(O)(C(C=O)=C1)S2(=O)=O | CNC12C=C(C=O)C(O)(C1)S2(=O)=O | false | CCC1CC2(CC)CC1(C)C2(C)C | O=S1(=O)C2C=CC1C2 | 203.219 | 44.4243 | -1.4519 | 5 | 2 | 22 | 83.47 |
CC(CNC1=CSN=C1C=C)C=C | C=Cc1nscc1NCC(C)C=C | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 194.303 | 60.0557 | 3.0201 | 3 | 1 | 27 | 24.92 |
O=S1(=O)C=CCC2NCC=COC12 | O=S1(=O)C=CCC2NCC=COC21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)C=CCC2NCC=COC21 | 201.247 | 48.4805 | 0.1468 | 4 | 1 | 24 | 55.4 |
CC1(CN1)C1CNS(=O)(=O)CCN1 | CC1(C2CNS(=O)(=O)CCN2)CN1 | false | CC1(C)CCCC(C2(C)CC2)CC1 | O=S1(=O)CCNC(C2CN2)CN1 | 205.283 | 49.9879 | -1.7605 | 4 | 3 | 28 | 80.14 |
CS(=O)(=O)C(C1CN1)C(=O)C1CC1 | CS(=O)(=O)C(C(=O)C1CC1)C1CN1 | false | CC(C1CC1)C(C1CC1)C(C)(C)C | O=C(CC1CN1)C1CC1 | 203.263 | 48.1535 | -0.6495 | 4 | 1 | 26 | 73.15 |
CC12CN1N(C1CC21)S(=O)(=O)CO | CC12CN1N(S(=O)(=O)CO)C1CC12 | false | CCC(C)(C)C1C2CC2C2(C)CC12 | C1C2NN3CC3C12 | 204.251 | 44.8506 | -1.0406 | 4 | 1 | 25 | 60.62 |
CCN(C(C)C)N(C=C)C(=S)NO | C=CN(C(=S)NO)N(CC)C(C)C | false | CCC(C)C(CC)C(CC)C(C)C | 203.311 | 57.0722 | 1.3409 | 3 | 2 | 30 | 38.74 | |
CC(N)C1=C(O)C=C(S1)C(=C)C#C | C#CC(=C)c1cc(O)c(C(C)N)s1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | c1ccsc1 | 193.271 | 56.4532 | 2.1198 | 3 | 2 | 24 | 46.25 |
CNC1=NC(CCO)S(=O)(=O)CO1 | CNC1=NC(CCO)S(=O)(=O)CO1 | true | CCCC1CC(CC)CCC1(C)C | O=S1(=O)CN=COC1 | 208.239 | 46.8573 | -1.3272 | 6 | 2 | 25 | 87.99 |
CCCN1C(O)=C2SC=NC2=C1O | CCCn1c(O)c2ncsc2c1O | false | CCCC1C(C)C2CCCC2C1C | c1nc2c[nH]cc2s1 | 198.247 | 51.2306 | 1.919 | 5 | 2 | 23 | 58.28 |
CC(C)(O)C1(C)CC2NC1S2(=O)=O | CC(C)(O)C1(C)CC2NC1S2(=O)=O | true | CC1(C)C2CC1C(C)(C(C)(C)C)C2 | O=S1(=O)C2CCC1N2 | 205.279 | 48.6533 | -0.1625 | 4 | 2 | 28 | 66.4 |
C=C1CC2=CC3NCC1(C2)S3(=O)=O | C=C1CC2=CC3NCC1(C2)S3(=O)=O | true | CC1CC2CC3CCC1(C2)C3(C)C | C=C1CC2=CC3NCC1(C2)S3(=O)=O | 197.259 | 49.8985 | 0.3593 | 3 | 1 | 24 | 46.17 |
CCC1C(O)C1N(N)S(=O)(=O)OC | CCC1C(O)C1N(N)S(=O)(=O)OC | true | CCC1C(C)C1C(C)C(C)(C)CC | C1CC1 | 210.255 | 45.531 | -1.1774 | 5 | 2 | 27 | 92.86 |
CC1=CC(=C)NC(=S)N1C(=N)C=O | C=C1C=C(C)N(C(=N)C=O)C(=S)N1 | false | CCC(C)C1C(C)CC(C)CC1C | C=C1C=CNC(=S)N1 | 195.247 | 54.2604 | 0.77017 | 3 | 2 | 22 | 56.19 |
CN1C=NC(=N)C(C=N1)S(C)(=O)=O | CN1C=NC(=N)C(S(C)(=O)=O)C=N1 | false | CC1CCC(C)C(C(C)(C)C)CC1 | N=C1CC=NNC=N1 | 202.239 | 51.1055 | -0.66363 | 5 | 1 | 23 | 85.95 |
CCONC(=S)N(CCOC)OC | CCONC(=S)N(CCOC)OC | true | CCCCC(C)C(CC)CCCC | 208.283 | 52.9507 | 0.3222 | 4 | 1 | 29 | 42.96 | |
CN1C(=N)C(=C)CN(C(N)=S)C1=O | C=C1CN(C(N)=S)C(=O)N(C)C1=N | false | CC(C)C1CC(C)C(C)C(C)C1C | C=C1CNC(=O)NC1=N | 198.251 | 53.5171 | 0.13087 | 3 | 2 | 23 | 73.42 |
CCC1(C)C(=O)CC(C=C)S1(=O)=O | C=CC1CC(=O)C(C)(CC)S1(=O)=O | false | CCC1CC(C)C(C)(CC)C1(C)C | O=C1CCS(=O)(=O)C1 | 202.275 | 51.2248 | 1.0973 | 3 | 0 | 27 | 51.21 |
CC(N)C1=CSC(O)=C1C(C)CN | CC(N)c1csc(O)c1C(C)CN | false | CCC(C)C1C(C)CCC1C(C)C | c1ccsc1 | 200.307 | 56.0556 | 1.5356 | 4 | 3 | 29 | 72.27 |
CCC(C)(C)COC1=CSC=C1C | CCC(C)(C)COc1cscc1C | false | CCC(C)(C)CCC1CCCC1C | c1ccsc1 | 198.331 | 58.623 | 3.87152 | 2 | 0 | 31 | 9.23 |
NC(=S)N(O)C1CC(O)C(=C)C=C1 | C=C1C=CC(N(O)C(N)=S)CC1O | false | CC(C)C(C)C1CCC(C)C(C)C1 | C=C1C=CCCC1 | 200.263 | 53.1027 | 0.1668 | 3 | 3 | 25 | 69.72 |
O=C1SC=C(NCC#C)N1N1CC1 | C#CCNc1csc(=O)n1N1CC1 | false | CCCCC1CCC(C)C1C1CC1 | O=c1sccn1N1CC1 | 195.247 | 53.8527 | -0.0935 | 5 | 1 | 22 | 37.04 |
OCC1=C(C=CC=C)N=C(S1)C=C | C=CC=Cc1nc(C=C)sc1CO | false | CCCCC1CC(CC)CC1CC | c1cscn1 | 193.271 | 57.3588 | 2.4776 | 3 | 1 | 24 | 33.12 |
COS(=O)(=O)N(O)CCN(C)N=C | C=NN(C)CCN(O)S(=O)(=O)OC | false | CCC(C)CCC(C)C(C)(C)CC | 211.243 | 46.6003 | -0.8838 | 6 | 1 | 26 | 82.44 | |
CC1CS(=O)(=O)CNC1(C=C)C#C | C#CC1(C=C)NCS(=O)(=O)CC1C | false | CCC1(CC)CCC(C)(C)CC1C | O=S1(=O)CCCNC1 | 199.275 | 52.7145 | 0.156 | 3 | 1 | 26 | 46.17 |
CC(NN=C)C=CC(=C)NC(N)=S | C=NNC(C)C=CC(=C)NC(N)=S | false | CCCC(C)CCC(C)CC(C)C | 198.295 | 60.3478 | 0.4832 | 3 | 3 | 27 | 62.44 | |
CC12OS(=O)(=O)N(N)C1C2C1CC1 | CC12OS(=O)(=O)N(N)C1C2C1CC1 | true | CC1C2C(C3CC3)C2(C)CC1(C)C | O=S1(=O)NC2C(O1)C2C1CC1 | 204.251 | 44.4382 | -0.3958 | 4 | 1 | 25 | 72.63 |
CN1C2=NN=COC2C(=C)S1(=O)=O | C=C1C2OC=NN=C2N(C)S1(=O)=O | false | CC1C2CCCCC2C(C)C1(C)C | C=C1C2OC=NN=C2NS1(=O)=O | 201.207 | 46.6228 | -0.4841 | 5 | 0 | 20 | 71.33 |
CCOC1=C(C)C=C(CC2CO2)S1 | CCOc1sc(CC2CO2)cc1C | false | CCCC1CC(CC2CC2)CC1C | c1csc(CC2CO2)c1 | 198.287 | 53.669 | 2.39652 | 3 | 0 | 27 | 21.76 |
CC(CO)C1=C(O)SC(=N1)C(C)=C | C=C(C)c1nc(C(C)CO)c(O)s1 | false | CCC(C)C1CC(C(C)C)CC1C | c1cscn1 | 199.275 | 53.9876 | 1.9776 | 4 | 2 | 26 | 53.35 |
OCCC1CCC2CC1CS2(=O)=O | O=S1(=O)CC2CC1CCC2CCO | false | CCCC1CCC2CC1CC2(C)C | O=S1(=O)CC2CCCC1C2 | 204.291 | 50.1086 | 0.5821 | 3 | 1 | 29 | 54.37 |
NS(=O)(=O)NNCC(C#C)N1CC1 | C#CC(CNNS(N)(=O)=O)N1CC1 | false | CCC(CCCC(C)(C)C)C1CC1 | C1CN1 | 204.255 | 48.4396 | -2.3985 | 4 | 3 | 25 | 87.23 |
CN1CCC2=C(Cl)C(=O)NC(N)=C12 | CN1CCc2c1c(N)[nH]c(=O)c2Cl | false | CC1CC(C)C2C(C)CCC2C1C | O=c1cc2c(c[nH]1)NCC2 | 199.641 | 53.4591 | 0.6028 | 3 | 2 | 23 | 62.12 |
COC1=NSC(CC=NN)=C1OC | COc1nsc(CC=NN)c1OC | false | CCCCC1CCC(CC)C1CC | c1cnsc1 | 201.251 | 51.6014 | 0.6473 | 6 | 1 | 24 | 69.73 |
CC(N)C=C1COCC2=C1SN=N2 | CC(N)C=C1COCc2nnsc21 | false | CC(C)CC1CCCC2CCCC21 | C=C1COCc2nnsc21 | 197.263 | 51.1914 | 0.7989 | 5 | 1 | 24 | 61.03 |
C=C1NC(=S)N2C=C3NC(=O)C3=C12 | C=c1[nH]c(=S)n2cc3c(c12)C(=O)N3 | false | CC1CC(C)C2C1CC1CC(C)C12 | C=c1[nH]c(=S)n2cc3c(c12)C(=O)N3 | 191.215 | 51.2749 | 0.69179 | 3 | 2 | 18 | 49.3 |
NC(=S)NC(=C)C1C(O)C1NC=N | C=C(NC(N)=S)C1C(O)C1NC=N | false | CCCC1C(C)C1C(C)CC(C)C | C1CC1 | 200.267 | 54.2653 | -1.11073 | 3 | 5 | 25 | 94.16 |
CC=CS(=O)(=O)C=CC1=CSC=N1 | CC=CS(=O)(=O)C=Cc1cscn1 | false | CCCC(C)(C)CCC1CCCC1 | c1cscn1 | 215.299 | 54.8818 | 2.0622 | 4 | 0 | 22 | 47.03 |
CC(O)C1=NC=CC2=CC(Cl)=CN12 | CC(O)c1nccc2cc(Cl)cn12 | false | CC1CC2CCCC(C(C)C)C2C1 | c1cc2ccncn2c1 | 196.637 | 50.8358 | 2.041 | 3 | 1 | 22 | 37.53 |
CNCC=CN(C=NC)S(C)(=O)=O | CN=CN(C=CCNC)S(C)(=O)=O | false | CCCCCC(CCC)C(C)(C)C | 205.283 | 54.1655 | -0.3608 | 4 | 1 | 28 | 61.77 | |
CC1(C)CCS(=O)(=O)NC1C1CN1 | CC1(C)CCS(=O)(=O)NC1C1CN1 | true | CC1(C)CCC(C)(C)C(C2CC2)C1 | O=S1(=O)CCCC(C2CN2)N1 | 204.295 | 50.8992 | -0.3239 | 3 | 2 | 29 | 68.11 |
CC1C(C)N1C(=N)COS(N)(=O)=O | CC1C(C)N1C(=N)COS(N)(=O)=O | true | CC(CCC(C)(C)C)C1C(C)C1C | C1CN1 | 207.255 | 47.5489 | -0.72363 | 4 | 2 | 26 | 96.25 |
NC1CCS(=O)(=O)NOC11CC1O | NC1CCS(=O)(=O)NOC12CC2O | false | CC1CCC(C)(C)CCC12CC2C | O=S1(=O)CCCC2(CC2)ON1 | 208.239 | 43.9547 | -1.9282 | 5 | 3 | 25 | 101.65 |
C=C(CC(=C)C1=CSN=N1)C1CO1 | C=C(CC(=C)C1CO1)c1csnn1 | false | CC(CC(C)C1CC1)C1CCCC1 | C=C(CC(=C)C1CO1)c1csnn1 | 194.259 | 52.44 | 1.8964 | 4 | 0 | 23 | 38.31 |
CNC1=NCC2=C(N)SC=C2CN1 | CNC1=NCc2c(csc2N)CN1 | false | CCC1CCC2CCC(C)C2CC1 | C1=NCc2cscc2CN1 | 196.279 | 55.7698 | 0.5089 | 5 | 3 | 25 | 62.44 |
C=C1C=CC2(CC12)C1CS(=O)(=O)N1 | C=C1C=CC2(C3CS(=O)(=O)N3)CC12 | false | CC1CCC2(C3CC(C)(C)C3)CC12 | C=C1C=CC2(C3CS(=O)(=O)N3)CC12 | 197.259 | 49.5305 | 0.4203 | 2 | 1 | 24 | 46.17 |
O=S1(=O)CN2OCC3NCC3C2=N1 | O=S1(=O)CN2OCC3NCC3C2=N1 | true | CC1(C)CC2CCC3CCC3C2C1 | O=S1(=O)CN2OCC3NCC3C2=N1 | 203.223 | 44.2935 | -1.479 | 5 | 1 | 22 | 71 |
CC(N)C1=NC(=O)SN1C(=C)CN | C=C(CN)n1sc(=O)nc1C(C)N | false | CCC(C)C1CC(C)CC1C(C)C | O=c1nc[nH]s1 | 200.267 | 53.3608 | -0.2461 | 6 | 2 | 25 | 86.93 |
CC(C=O)C12CC(O)S(=O)(=O)C1O2 | CC(C=O)C12CC(O)S(=O)(=O)C1O2 | true | CCC(C)C12CC(C)C(C)(C)C1C2 | O=S1(=O)CCC2OC21 | 206.219 | 42.3756 | -0.9466 | 5 | 1 | 23 | 83.97 |
CC1CCCN2N(O)C(=N)C(Cl)=C12 | CC1CCCn2c1c(Cl)c(=N)n2O | false | CC1CCCC2C(C)C(C)C(C)C12 | N=c1cc2n([nH]1)CCCC2 | 201.657 | 48.1202 | 1.55707 | 4 | 2 | 25 | 53.94 |
O=CC1OC1CC#CC1=CN=NS1 | O=CC1OC1CC#Cc1cnns1 | false | CCC1CC1CCCC1CCCC1 | C(#Cc1cnns1)CC1CO1 | 194.215 | 46.129 | 0.246 | 5 | 0 | 19 | 55.38 |
CC(C)(C)CN1SC(=O)C(CO)=N1 | CC(C)(C)Cn1nc(CO)c(=O)s1 | false | CCC1CC(CC(C)(C)C)CC1C | O=c1cn[nH]s1 | 202.279 | 51.7518 | 0.8432 | 5 | 1 | 27 | 55.12 |
CC(C)CC(=O)C(=O)S(=O)(=O)CO | CC(C)CC(=O)C(=O)S(=O)(=O)CO | true | CCC(C)(C)C(C)C(C)CC(C)C | 208.235 | 45.4746 | -0.5072 | 5 | 1 | 25 | 88.51 | |
CNC1(CC1)C1=NC=C(CC#C)S1 | C#CCc1cnc(C2(NC)CC2)s1 | false | CCCC1CCC(C2(CC)CC2)C1 | c1csc(C2CC2)n1 | 192.287 | 54.6227 | 1.5273 | 3 | 1 | 25 | 24.92 |
OC1=CNC2=C1C1=C(N2)SC(=O)N1 | O=c1[nH]c2c([nH]c3[nH]cc(O)c32)s1 | false | CC1CC2CC3CCC(C)C3C2C1 | O=c1[nH]c2c([nH]c3[nH]ccc32)s1 | 195.203 | 50.3179 | 1.1046 | 3 | 4 | 18 | 84.67 |
CC1=C(NCC(=O)C=O)OC=C1Cl | Cc1c(Cl)coc1NCC(=O)C=O | false | CCC(C)CCC1CCC(C)C1C | c1ccoc1 | 201.609 | 48.0157 | 1.42132 | 4 | 1 | 21 | 59.31 |
ON=C1CC2CN2S(=O)(=O)C(=O)N1 | O=C1NC(=NO)CC2CN2S1(=O)=O | false | CCC1CC2CC2C(C)(C)C(C)C1 | N=C1CC2CN2S(=O)(=O)C(=O)N1 | 205.195 | 41.784 | -1.0986 | 5 | 2 | 20 | 98.84 |
CC1=C2CC(CN)CN2C(N)=C1Cl | Cc1c(Cl)c(N)n2c1CC(CN)C2 | false | CCC1CC2C(C)C(C)C(C)C2C1 | c1cc2n(c1)CCC2 | 199.685 | 54.8398 | 1.16312 | 3 | 2 | 27 | 56.97 |
C#CC1=CC(=COC1)C1=NSC=N1 | C#CC1=CC(c2ncsn2)=COC1 | false | CCC1CCCC(C2CCCC2)C1 | C1=CC(c2ncsn2)=COC1 | 190.227 | 50.754 | 1.4688 | 4 | 0 | 19 | 35.01 |
CNN=COC=CS(=O)(=O)C=CN | CNN=COC=CS(=O)(=O)C=CN | true | CCCCCCCC(C)(C)CCC | 205.239 | 50.0239 | -0.5184 | 6 | 2 | 24 | 93.78 | |
CC(CN)N=C1NC2=C(O1)SC=N2 | CC(CN)N=c1[nH]c2ncsc2o1 | false | CCC(C)CC1CC2CCCC2C1 | N=c1[nH]c2ncsc2o1 | 198.251 | 50.3161 | 0.4653 | 5 | 2 | 23 | 80.2 |
O=C1C2CC3CCC2S(=O)(=O)C1N3 | O=C1C2CC3CCC2S(=O)(=O)C1N3 | true | CC1C2CC3CCC2C(C)(C)C1C3 | O=C1C2CC3CCC2S(=O)(=O)C1N3 | 201.247 | 45.7675 | -0.5495 | 4 | 1 | 24 | 63.24 |
CC1=NSC2=NC3C(ON12)C3(C)N | CC1=NSC2=NC3C(ON12)C3(C)N | true | CC1CCC2CC3C(CC12)C3(C)C | C1=NSC2=NC3CC3ON12 | 198.251 | 51.2274 | 0.138 | 6 | 1 | 23 | 63.21 |
N=CNCC(=N)NCC1=CC=CS1 | N=CNCC(=N)NCc1cccs1 | false | CCCCC(C)CCC1CCCC1 | c1ccsc1 | 196.279 | 55.6718 | 1.01164 | 3 | 4 | 25 | 71.76 |
CN=C1C(C)C(C)CCN1C(N)=S | CN=C1C(C)C(C)CCN1C(N)=S | true | CCC1C(C)C(C)CCC1C(C)C | N=C1CCCCN1 | 199.323 | 59.7954 | 1.2362 | 2 | 1 | 30 | 41.62 |
CC1=C(Cl)C(=NN1)N(CC=C)N=C | C=CCN(N=C)c1n[nH]c(C)c1Cl | false | CCCC(CC)C1CCC(C)C1C | c1cn[nH]c1 | 198.657 | 55.4267 | 1.97952 | 3 | 1 | 24 | 44.28 |
O=C1NCC(=NN=C1)S(=O)(=O)C#N | N#CS(=O)(=O)C1=NN=CC(=O)NC1 | false | CCC(C)(C)C1CCCC(C)CC1 | O=C1C=NN=CCN1 | 200.179 | 43.4695 | -1.60362 | 6 | 1 | 17 | 111.75 |
CC1=NSC(=C1)C(=C)COC=NO | C=C(COC=NO)c1cc(C)ns1 | false | CCCCCC(C)C1CCC(C)C1 | c1cnsc1 | 198.247 | 52.1155 | 1.89882 | 5 | 1 | 23 | 54.71 |
CNCCC1=CN(C(N)=S)C(C)=N1 | CNCCc1cn(C(N)=S)c(C)n1 | false | CCCCC1CC(C)C(C(C)C)C1 | c1c[nH]cn1 | 198.295 | 56.7781 | 0.04512 | 4 | 2 | 27 | 55.87 |
NC(=S)N1CC2OC2C1(CO)C=O | NC(=S)N1CC2OC2C1(C=O)CO | false | CCC1(CC)C(C(C)C)CC2CC21 | C1NCC2OC12 | 202.235 | 48.0332 | -1.757 | 4 | 2 | 23 | 79.09 |
O=CC=C1C2C3CC1OC3S2(=O)=O | O=CC=C1C2CC3C(O2)S(=O)(=O)C13 | false | CCCC1C2CC3C(C2)C(C)(C)C13 | C=C1C2CC3C(O2)S(=O)(=O)C13 | 200.215 | 43.6228 | -0.3465 | 4 | 0 | 21 | 60.44 |
CCCC1=NC=C(CC(=C)CC)S1 | C=C(CC)Cc1cnc(CCC)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1cscn1 | 195.331 | 59.244 | 3.6043 | 2 | 0 | 30 | 12.89 |
CC1=C(N=NS1)C1OC(=C)CC1N | C=C1CC(N)C(c2nnsc2C)O1 | false | CC1CC(C)C(C2CCCC2C)C1 | C=C1CCC(c2csnn2)O1 | 197.263 | 50.2044 | 1.14892 | 5 | 1 | 24 | 61.03 |
OC1C2OCC(OC12)C1=CSC=C1 | OC1C2OCC(c3ccsc3)OC12 | false | CC1C2CCC(C3CCCC3)CC12 | c1cc(C2COC3CC3O2)cs1 | 198.243 | 47.6798 | 0.9477 | 4 | 1 | 23 | 38.69 |
COS(=O)(=O)NCC1(CC=O)CN1 | COS(=O)(=O)NCC1(CC=O)CN1 | true | CCCC1(CCC(C)(C)CC)CC1 | C1CN1 | 208.239 | 45.3462 | -1.6018 | 5 | 2 | 25 | 94.41 |
CC12CNC(CS(O)(=O)=O)C1C2O | CC12CNC(CS(=O)(=O)O)C1C2O | false | CC1C2C(CC(C)(C)C)CCC12C | C1NCC2CC12 | 207.251 | 45.8101 | -1.157 | 4 | 3 | 26 | 86.63 |
CN=C1NC2=NC(CN2S1)C#CC | CC#CC1CN2SC(=NC)NC2=N1 | false | CCCC1CC2CC(CC)CC2C1 | N=C1NC2=NCCN2S1 | 194.263 | 55.4647 | 0.2871 | 4 | 1 | 23 | 39.99 |
O=C1CCCN=CN1C1=NSC=C1 | O=C1CCCN=CN1c1ccsn1 | false | CC1CCCCCC1C1CCCC1 | O=C1CCCN=CN1c1ccsn1 | 195.247 | 52.193 | 1.2982 | 4 | 0 | 22 | 45.56 |
NC(=S)N(O)C12CC1C=NOCC2 | NC(=S)N(O)C12CCON=CC1C2 | false | CC(C)C(C)C12CCCCCC1C2 | C1=NOCCC2CC12 | 201.251 | 50.3099 | 0.086 | 4 | 2 | 24 | 71.08 |
C1NC2=C(CC3=NSC=C13)N=NO2 | c1snc2c1CNc1onnc1C2 | false | C1CC2CCC3CCCC3CC2C1 | c1snc2c1CNc1onnc1C2 | 194.219 | 46.5447 | 1.0424 | 6 | 1 | 19 | 63.84 |
CN1N=COCC(N)C1S(O)(=O)=O | CN1N=COCC(N)C1S(=O)(=O)O | false | CC1CCCCC(C)C1C(C)(C)C | C1=NNCCCO1 | 209.227 | 45.519 | -1.5671 | 6 | 2 | 24 | 105.22 |
NCCC1=C(Cl)C2=C(O1)C(N)CC2 | NCCc1oc2c(c1Cl)CCC2N | false | CCCC1CC2C(C)CCC2C1C | c1cc2c(o1)CCC2 | 200.669 | 51.7258 | 1.3802 | 3 | 2 | 26 | 65.18 |
NC(=N)C(=O)C1NS(=O)(=O)C2CC12 | N=C(N)C(=O)C1NS(=O)(=O)C2CC12 | false | CC(C)C(C)C1CC(C)(C)C2CC12 | O=S1(=O)NCC2CC21 | 203.223 | 44.6596 | -1.81843 | 4 | 3 | 22 | 113.11 |
CNC(=S)N1C(C=O)C1(C)C1CN1 | CNC(=S)N1C(C=O)C1(C)C1CN1 | true | CCC(C)C1C(CC)C1(C)C1CC1 | C1NC1C1CN1 | 199.279 | 53.5444 | -0.8957 | 3 | 2 | 26 | 54.05 |
CS(=O)(=O)C1CCC(=C)CN1N=C | C=NN1CC(=C)CCC1S(C)(=O)=O | false | CCC1CC(C)CCC1C(C)(C)C | C=C1CCCNC1 | 202.279 | 53.2608 | 0.6247 | 4 | 0 | 27 | 49.74 |
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