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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NC2CNC1C2C1=CSC=C1 | CC1NC2CNC1C2c1ccsc1 | false | CC1CC2CCC1C2C1CCCC1 | c1cc(C2C3CNC2CN3)cs1 | 194.303 | 55.2364 | 1.1638 | 3 | 2 | 27 | 24.06 |
CC1C(CN)C1NC1=NOC(=O)S1 | CC1C(CN)C1Nc1noc(=O)s1 | false | CCC1C(C)C1CC1CCC(C)C1 | O=c1onc(NC2CC2)s1 | 201.251 | 49.7691 | 0.1014 | 6 | 2 | 24 | 81.15 |
OC1C2=C(SC(=N)N2)C2=CON=C12 | N=c1[nH]c2c(s1)-c1conc1C2O | false | CC1CC2C(C)C3CCCC3C2C1 | N=c1[nH]c2c(s1)-c1conc1C2 | 195.203 | 44.0832 | 0.60577 | 5 | 3 | 18 | 85.9 |
CC=C1C(CC=O)C(=O)NS1(=O)=O | CC=C1C(CC=O)C(=O)NS1(=O)=O | true | CCCC1C(C)CC(C)(C)C1CC | C=C1CC(=O)NS1(=O)=O | 203.219 | 44.9905 | -0.445 | 4 | 1 | 22 | 80.31 |
OC1=CSC2=C1OC1CCCC=C21 | Oc1csc2c1OC1CCCC=C21 | false | CC1CCC2C1CC1CCCCC12 | C1=C2c3sccc3OC2CCC1 | 194.255 | 52.2278 | 2.782 | 3 | 1 | 23 | 29.46 |
COC1C(N)C1NC1=CSC(=N)N1 | COC1C(N)C1Nc1csc(=N)[nH]1 | false | CCC1C(C)C1CC1CCC(C)C1 | N=c1[nH]c(NC2CC2)cs1 | 200.267 | 50.7075 | -0.30793 | 5 | 4 | 25 | 86.92 |
CC12CN3CC(N1)C2(C3)S(N)(=O)=O | CC12CN3CC(N1)C2(S(N)(=O)=O)C3 | false | CC(C)(C)C12CC3CC1CC2(C)C3 | C1C2NC3CN1CC23 | 203.267 | 47.6069 | -1.9266 | 4 | 2 | 26 | 75.43 |
CC(C)C1=CC(=CC(Cl)=C1Cl)C#C | C#Cc1cc(Cl)c(Cl)c(C(C)C)c1 | false | CCC1CC(C)C(C)C(C(C)C)C1 | c1ccccc1 | 213.107 | 58.486 | 4.0981 | 0 | 0 | 23 | 0 |
CC1(CC2=C(O)C=CS2)CC(=O)N1 | CC1(Cc2sccc2O)CC(=O)N1 | false | CC1CC(C)(CC2CCCC2C)C1 | O=C1CC(Cc2cccs2)N1 | 197.259 | 50.8525 | 1.2748 | 3 | 2 | 24 | 49.33 |
OC1C2=C(O)C3=C(CC(=C)C13O)S2 | C=C1Cc2sc3c(O)c2C1(O)C3O | false | CC1C2CC3CC(C)C(C)(C2C)C31 | C=C1Cc2sc3cc2C1C3 | 196.227 | 47.6844 | 0.8006 | 4 | 3 | 21 | 60.69 |
CN1CC2(O)C(CN)C2S(=O)(=O)N1 | CN1CC2(O)C(CN)C2S(=O)(=O)N1 | true | CCC1C2C(C)(C)CC(C)CC12C | O=S1(=O)NNCC2CC21 | 207.255 | 45.9677 | -2.5456 | 5 | 3 | 26 | 95.66 |
ONC(=N)C1=COC2=NSC=C2C1 | N=C(NO)C1=COc2nscc2C1 | false | CCC(C)C1CCC2CCCC2C1 | C1=COc2nscc2C1 | 197.219 | 47.1779 | 0.91797 | 5 | 3 | 20 | 78.23 |
NC1C=CS(=O)(=O)NNCC1C#C | C#CC1CNNS(=O)(=O)C=CC1N | false | CCC1CCCC(C)(C)CCC1C | O=S1(=O)C=CCCCNN1 | 201.251 | 49.4966 | -1.4856 | 4 | 3 | 24 | 84.22 |
OC1=C2CC3CC3CCN2C(=O)S1 | O=c1sc(O)c2n1CCC1CC1C2 | false | CC1CC(C)C2CC3CC3CCC12 | O=c1scc2n1CCC1CC1C2 | 197.259 | 50.1618 | 1.1977 | 4 | 1 | 24 | 42.23 |
CC12CC3COS(=O)(=O)C1(C)C3O2 | CC12CC3COS(=O)(=O)C1(C)C3O2 | true | CC1(C)CCC2CC3(C)CC2C13C | O=S1(=O)OCC2CC3OC2C31 | 204.247 | 44.6618 | 0.2825 | 4 | 0 | 25 | 52.6 |
CCC1=CSC=C1C1(C)CC(C)O1 | CCc1cscc1C1(C)CC(C)O1 | false | CCC1CCCC1C1(C)CC(C)C1 | c1cc(C2CCO2)cs1 | 196.315 | 56.213 | 3.3345 | 2 | 0 | 29 | 9.23 |
ON=CC1=CS(=O)(=O)CNCCN1 | O=S1(=O)C=C(C=NO)NCCNC1 | false | CCCC1CCCCCC(C)(C)C1 | O=S1(=O)C=CNCCNC1 | 205.239 | 48.1537 | -1.1471 | 6 | 3 | 24 | 90.79 |
CS(=O)(=O)CC1=CCC(CC#N)=C1 | CS(=O)(=O)CC1=CCC(CC#N)=C1 | true | CCCC1CCC(CC(C)(C)C)C1 | C1=CCC=C1 | 197.259 | 50.7238 | 1.20118 | 3 | 0 | 24 | 57.93 |
CC12COC3CC13CC1=CSN=C21 | CC12COC3CC31Cc1csnc12 | false | CC12CCC3CC31CC1CCCC12 | c1snc2c1CC13CC1OCC23 | 193.271 | 49.96 | 1.7458 | 3 | 0 | 24 | 22.12 |
O=C1C=NC(=NC1=O)S(=O)(=O)C#C | C#CS(=O)(=O)C1=NC(=O)C(=O)C=N1 | false | CCC(C)(C)C1CCC(C)C(C)C1 | O=C1C=NC=NC1=O | 198.159 | 43.6938 | -1.472 | 5 | 0 | 15 | 93 |
ClC1=CN=C2CC=CCCNC1=N2 | Clc1cnc2nc1NCCC=CC2 | false | CC1CCC2CCCCCCC1C2 | C1=CCc2nccc(n2)NCC1 | 195.653 | 52.9927 | 2.0443 | 3 | 1 | 23 | 37.81 |
CN(C)C1CCC2=C1SC(N2)=NO | CN(C)C1CCc2[nH]c(=NO)sc21 | false | CCC1CC2CCC(C(C)C)C2C1 | N=c1[nH]c2c(s1)CCC2 | 199.279 | 50.7682 | 0.915 | 4 | 2 | 26 | 51.62 |
CC1C2NC(=S)N(N)C1C2(C)C#C | C#CC1(C)C2NC(=S)N(N)C1C2C | false | CCC1(C)C2CC(C)C(C)C1C2C | S=C1NC2CC(C2)N1 | 195.291 | 55.4401 | 0.0766 | 2 | 2 | 26 | 41.29 |
CN1CCC(CC2=C1SC=N2)=NN | CN1CCC(=NN)Cc2ncsc21 | false | CCC1CCC(C)C2CCCC2C1 | N=C1CCNc2scnc2C1 | 196.279 | 55.3274 | 0.8402 | 5 | 1 | 25 | 54.51 |
CC1(CN1)C1=CC2=C(SC=C2)N=N1 | CC1(c2cc3ccsc3nn2)CN1 | false | CC1(C2CCC3CCCC3C2)CC1 | c1cc2cc(C3CN3)nnc2s1 | 191.259 | 52.7697 | 1.5097 | 4 | 1 | 22 | 47.72 |
CC#CC1CCC(=O)CNS1(=O)=O | CC#CC1CCC(=O)CNS1(=O)=O | true | CCCC1CCC(C)CCC1(C)C | O=C1CCCS(=O)(=O)NC1 | 201.247 | 48.4015 | -0.3394 | 3 | 1 | 24 | 63.24 |
C=C1NC(=S)N(CC=O)C=C1C#C | C#CC1=CN(CC=O)C(=S)NC1=C | false | CCCC1CC(CC)C(C)CC1C | C=C1C=CNC(=S)N1 | 192.243 | 54.5597 | 0.4062 | 2 | 1 | 21 | 32.34 |
CC1C2CS(=O)(=O)C1C(=C)C2CO | C=C1C(CO)C2CS(=O)(=O)C1C2C | false | CCC1C(C)C2C(C)C1CC2(C)C | C=C1CC2CC1S(=O)(=O)C2 | 202.275 | 49.9446 | 0.214 | 3 | 1 | 27 | 54.37 |
CNC=C1C(C)CNC(C)S1(=O)=O | CNC=C1C(C)CNC(C)S1(=O)=O | true | CCCC1C(C)CCC(C)C1(C)C | C=C1CCNCS1(=O)=O | 204.295 | 52.6912 | 0.0473 | 4 | 2 | 29 | 58.2 |
CN1CC=CN(N2C=CC=C2)C1=S | CN1CC=CN(n2cccc2)C1=S | false | CC1CCCC(C2CCCC2)C1C | S=C1NCC=CN1n1cccc1 | 193.275 | 57.017 | 1.1701 | 2 | 0 | 24 | 11.41 |
COC=C1C=CNN=C2SNC=C12 | COC=C1C=CNN=C2SNC=C12 | true | CCCC1CCCCC2CCCC12 | C=C1C=CNN=C2SNC=C12 | 195.247 | 53.6124 | 1.0824 | 5 | 2 | 22 | 45.65 |
NC(=N)C=CNCC1CS(=O)(=O)O1 | N=C(N)C=CNCC1CS(=O)(=O)O1 | false | CC(C)CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 205.239 | 47.7166 | -1.24573 | 5 | 3 | 24 | 105.27 |
NN=C1CN2CCC1(C2)S(O)(=O)=O | NN=C1CN2CCC1(S(=O)(=O)O)C2 | false | CCC1CC2CCC1(C(C)(C)C)C2 | N=C1CN2CCC1C2 | 205.239 | 46.959 | -1.353 | 5 | 2 | 24 | 95.99 |
ON=C(C1NC1C#N)S(=O)(=O)C=C | C=CS(=O)(=O)C(=NO)C1NC1C#N | false | CCC1CC1C(CC)C(C)(C)CC | C1CN1 | 201.207 | 44.663 | -0.80362 | 6 | 2 | 20 | 112.46 |
NC1(CC1)C=NN1CCCS1(=O)=O | NC1(C=NN2CCCS2(=O)=O)CC1 | false | CC1(CCC2CCCC2(C)C)CC1 | O=S1(=O)CCCN1N=CC1CC1 | 203.267 | 49.7542 | -0.501 | 4 | 1 | 26 | 75.76 |
NCC1=CC(CC2=CSN=C2)NC1 | NCC1=CC(Cc2cnsc2)NC1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CC(Cc2cnsc2)NC1 | 195.291 | 54.7461 | 0.5425 | 4 | 2 | 26 | 50.94 |
COC1(CC#C)CC2=C(O1)SC=N2 | C#CCC1(OC)Cc2ncsc2O1 | false | CCCC1(CC)CC2CCCC2C1 | c1nc2c(s1)OCC2 | 195.243 | 49.636 | 1.444 | 4 | 0 | 22 | 31.35 |
ClC1=CN(C=CCC(=C)C=O)N=C1 | C=C(C=O)CC=Cn1cc(Cl)cn1 | false | CCC(C)CCCC1CCC(C)C1 | c1cn[nH]c1 | 196.637 | 52.388 | 2.1524 | 3 | 0 | 22 | 34.89 |
C#CC1C=NOCOC2=C1N=CS2 | C#CC1C=NOCOc2scnc21 | false | CCC1CCCCCC2CCCC12 | C1=NOCOc2scnc2C1 | 194.215 | 48.76 | 1.2122 | 5 | 0 | 19 | 43.71 |
CC1CCC(N)=C(C=O)N1C(N)=S | CC1CCC(N)=C(C=O)N1C(N)=S | true | CCC1C(C)CCC(C)C1C(C)C | C1=CNCCC1 | 199.279 | 54.5978 | 0.0835 | 3 | 2 | 26 | 72.35 |
CNC1=CSC(C=C(CN)OC)=C1 | CNc1csc(C=C(CN)OC)c1 | false | CCC(CC)CC1CCC(CC)C1 | c1ccsc1 | 198.291 | 57.9061 | 1.7358 | 4 | 2 | 27 | 47.28 |
CC(=O)C1=CC(C)=COS(=O)(=O)O1 | CC(=O)C1=CC(C)=COS(=O)(=O)O1 | true | CC1CCC(C)(C)CC(C(C)C)C1 | O=S1(=O)OC=CC=CO1 | 204.203 | 43.6108 | 0.6547 | 5 | 0 | 21 | 69.67 |
NCC1(O)C=CNC(=S)N(O)C1=C | C=C1N(O)C(=S)NC=CC1(O)CN | false | CCC1(C)CCCC(C)C(C)C1C | C=C1CC=CNC(=S)N1 | 201.251 | 51.6434 | -0.7171 | 4 | 4 | 24 | 81.75 |
NC(=S)N1C=CC2C(O)C2(N)C=N1 | NC(=S)N1C=CC2C(O)C2(N)C=N1 | true | CC(C)C1CCC2C(C)C2(C)CC1 | C1=CC2CC2C=NN1 | 198.251 | 52.6716 | -1.2667 | 4 | 3 | 23 | 87.87 |
CC(=C)C(OS(C)(=O)=O)=CC(O)=O | C=C(C)C(=CC(=O)O)OS(C)(=O)=O | false | CC(C)CC(CC(C)(C)C)C(C)C | 206.219 | 46.4616 | 0.5072 | 4 | 1 | 23 | 80.67 | |
OCC1=NSN=C1C(C#N)C1CN1 | N#CC(c1nsnc1CO)C1CN1 | false | CCC1CCCC1C(CC)C1CC1 | c1nsnc1CC1CN1 | 196.235 | 45.9765 | -0.39062 | 6 | 2 | 21 | 91.74 |
CCCC1=C2SC=C(O)C2=C(N)N1 | CCCc1[nH]c(N)c2c(O)csc12 | false | CCCC1CC(C)C2C(C)CCC12 | c1cc2c[nH]cc2s1 | 196.275 | 56.2479 | 2.4697 | 3 | 3 | 25 | 62.04 |
O=C1CC2CC3=C(CN2C1)SC=N3 | O=C1CC2Cc3ncsc3CN2C1 | false | CC1CC2CC3CCCC3CC2C1 | O=C1CC2Cc3ncsc3CN2C1 | 194.259 | 49.64 | 0.8426 | 4 | 0 | 23 | 33.2 |
CC(=N)N(O)C(=S)N1N=CC=C1C | CC(=N)N(O)C(=S)n1nccc1C | false | CC(C)C(C)C(C)C1CCCC1C | c1cn[nH]c1 | 198.251 | 51.9862 | 1.01289 | 5 | 2 | 23 | 65.14 |
C#CC1=C(SC2=C1CN=CN2)C#N | C#Cc1c(C#N)sc2c1CN=CN2 | false | CCC1CC2CCCCC2C1CC | C1=NCc2ccsc2N1 | 187.227 | 52.7877 | 1.55488 | 4 | 1 | 18 | 48.18 |
O=CC1=NC=C(CC2=NOC=N2)S1 | O=Cc1ncc(Cc2ncon2)s1 | false | CCC1CCC(CC2CCCC2)C1 | c1nc(Cc2cncs2)no1 | 195.203 | 44.6055 | 0.9294 | 6 | 0 | 18 | 68.88 |
NN1C(CN2CC2)C2CCN2C1=S | NN1C(=S)N2CCC2C1CN1CC1 | false | CC1C(C)C(CC2CC2)C2CCC12 | S=C1NC(CN2CC2)C2CCN12 | 198.295 | 53.9634 | -0.7809 | 3 | 1 | 27 | 35.51 |
CNN=CC(C)=C1NS(=O)(=O)C=N1 | CNN=CC(C)=C1N=CS(=O)(=O)N1 | false | CCCCC(C)C1CCC(C)(C)C1 | C=C1N=CS(=O)(=O)N1 | 202.239 | 50.7992 | -0.6156 | 5 | 2 | 23 | 82.92 |
O=CCC1C=CNS(=O)(=O)CC1=O | O=CCC1C=CNS(=O)(=O)CC1=O | true | CCCC1CCCC(C)(C)CC1C | O=C1CC=CNS(=O)(=O)C1 | 203.219 | 45.2405 | -0.7926 | 4 | 1 | 22 | 80.31 |
CS(=O)(=O)C1(O)CCCCS1(=O)=O | CS(=O)(=O)C1(O)CCCCS1(=O)=O | true | CC(C)(C)C1(C)CCCCC1(C)C | O=S1(=O)CCCCC1 | 228.291 | 47.4314 | -0.7242 | 5 | 1 | 25 | 88.51 |
CCC(=O)N1N=CCC(=C)S1(=O)=O | C=C1CC=NN(C(=O)CC)S1(=O)=O | false | CCC(C)C1CCCC(C)C1(C)C | C=C1CC=NNS1(=O)=O | 202.235 | 48.3058 | 0.458 | 4 | 0 | 23 | 66.81 |
CNC(C(C)C)C1=C(N)C(=O)NS1 | CNC(c1s[nH]c(=O)c1N)C(C)C | false | CCC(C(C)C)C1CCC(C)C1C | O=c1ccs[nH]1 | 201.295 | 55.9908 | 0.9351 | 4 | 3 | 28 | 70.91 |
CC(O)(C=CS(O)(=O)=O)C(N)CN | CC(O)(C=CS(=O)(=O)O)C(N)CN | false | CCC(C)C(C)(C)CCC(C)(C)C | 210.255 | 48.3422 | -1.5751 | 5 | 4 | 27 | 126.64 | |
CN1C=NC(CO)C(NC1=S)C=O | CN1C=NC(CO)C(C=O)NC1=S | false | CCC1CCC(C)C(C)CC1CC | S=C1NC=NCCN1 | 201.251 | 52.7145 | -1.237 | 4 | 2 | 24 | 64.93 |
CCC=CC1(CS(=O)(=O)C=C1)C=O | CCC=CC1(C=O)C=CS(=O)(=O)C1 | false | CCCCC1(CC)CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 200.259 | 50.8548 | 1.08 | 3 | 0 | 25 | 51.21 |
CCC1NC(=S)N(N2CC12)C(N)=S | CCC1NC(=S)N(C(N)=S)N2CC12 | false | CCC1CC(C)C(C(C)C)C2CC12 | S=C1NCC2CN2N1 | 216.335 | 58.9311 | -0.2021 | 3 | 2 | 25 | 44.3 |
CC1=C2SC=C(N2N=C1)C(=C)C#C | C#CC(=C)c1csc2c(C)cnn12 | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2sccn2n1 | 188.255 | 55.673 | 2.35062 | 3 | 0 | 21 | 17.3 |
CC(=O)C(NC(=S)NCCO)C=O | CC(=O)C(C=O)NC(=S)NCCO | false | CCCCC(C)CC(CC)C(C)C | 204.251 | 51.3552 | -1.4007 | 4 | 3 | 25 | 78.43 | |
CCC1=CN(CCC=C)C(S1)=NN | C=CCCn1cc(CC)sc1=NN | false | CCCCC1CC(CC)CC1CC | N=c1[nH]ccs1 | 197.307 | 56.2514 | 1.4625 | 4 | 1 | 28 | 43.31 |
CCC1=C(SC(=N)N1)C(=CC)C#C | C#CC(=CC)c1sc(=N)[nH]c1CC | false | CCC(CC)C1CC(C)CC1CC | N=c1[nH]ccs1 | 192.287 | 56.3864 | 2.15457 | 2 | 2 | 25 | 39.64 |
CC(=C)N1CC2ON=CC2S1(=O)=O | C=C(C)N1CC2ON=CC2S1(=O)=O | false | CC(C)C1CC2CCCC2C1(C)C | O=S1(=O)NCC2ON=CC21 | 202.235 | 47.5928 | -0.0814 | 4 | 0 | 23 | 58.97 |
CC1C2=CCCC2(CN)OS1(=O)=O | CC1C2=CCCC2(CN)OS1(=O)=O | true | CCC12CCCC1C(C)C(C)(C)C2 | O=S1(=O)CC2=CCCC2O1 | 203.263 | 48.5692 | 0.1526 | 4 | 1 | 26 | 69.39 |
COC1=CSC(=C1)N(C)C(=O)NO | COc1csc(N(C)C(=O)NO)c1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1ccsc1 | 202.235 | 49.5922 | 1.2917 | 4 | 2 | 23 | 61.8 |
N=CN1C=NC2(CCOC2)S1(=O)=O | N=CN1C=NC2(CCOC2)S1(=O)=O | true | CCC1CCC2(CCCC2)C1(C)C | O=S1(=O)NC=NC12CCOC2 | 203.223 | 46.2015 | -0.61623 | 5 | 1 | 22 | 82.82 |
C=C1OCCC2=C(OC1=C)SN=C2 | C=C1OCCc2cnsc2OC1=C | false | CC1CCCC2CCCC2CC1C | C=C1OCCc2cnsc2OC1=C | 195.243 | 50.678 | 2.122 | 4 | 0 | 22 | 31.35 |
CC1C(=O)C(O)CC2(CO2)S1(=O)=O | CC1C(=O)C(O)CC2(CO2)S1(=O)=O | true | CC1CC2(CC2)C(C)(C)C(C)C1C | O=C1CCC2(CO2)S(=O)(=O)C1 | 206.219 | 42.6956 | -1.1501 | 5 | 1 | 23 | 83.97 |
CNCS(=O)(=O)NCCCC(N)=O | CNCS(=O)(=O)NCCCC(N)=O | true | CCCC(C)(C)CCCCC(C)C | 209.271 | 49.2776 | -1.6518 | 4 | 3 | 28 | 101.29 | |
CC=C1CNS(=O)(=O)C(C)(CO)O1 | CC=C1CNS(=O)(=O)C(C)(CO)O1 | true | CCC1CCC(C)(C)C(C)(CC)C1 | C=C1CNS(=O)(=O)CO1 | 207.251 | 47.2553 | -0.4517 | 4 | 2 | 26 | 75.63 |
CC(CC1=CSN=C1)=C(C)C(O)=O | CC(Cc1cnsc1)=C(C)C(=O)O | false | CC(C)C(C)C(C)CC1CCCC1 | c1cnsc1 | 197.259 | 51.8278 | 2.1066 | 3 | 1 | 24 | 50.19 |
CC=C1OS(=O)(=O)C(C)(C)NC1=O | CC=C1OS(=O)(=O)C(C)(C)NC1=O | true | CCC1CC(C)(C)C(C)(C)CC1C | C=C1OS(=O)(=O)CNC1=O | 205.235 | 45.9835 | 0.1025 | 4 | 1 | 24 | 72.47 |
CC1=C2C3C(C(N)CC3=C)C2=CS1 | C=C1CC(N)C2c3csc(C)c3C12 | false | CC1CCC2C1C1C(C)CC(C)C21 | C=C1CCC2c3cscc3C12 | 191.299 | 56.2704 | 2.52452 | 2 | 1 | 26 | 26.02 |
CCS(=O)(=O)C#CC(=COC)C#N | CCS(=O)(=O)C#CC(C#N)=COC | false | CCCC(CC)CCC(C)(C)CC | 199.231 | 47.9418 | 0.43588 | 4 | 0 | 22 | 67.16 | |
C=CS(=O)(=O)C1C2ON=C(C=O)C12 | C=CS(=O)(=O)C1C2ON=C(C=O)C21 | false | CCC1CCC2C1C2C(C)(C)CC | C1=NOC2CC12 | 201.203 | 44.7668 | -0.5032 | 5 | 0 | 20 | 72.8 |
CC12NCCC(O)(C3NC13)S2(=O)=O | CC12NCCC(O)(C3NC31)S2(=O)=O | false | CC12CCCC(C)(C3CC31)C2(C)C | O=S1(=O)C2CCNC1C1NC12 | 204.251 | 45.606 | -1.8467 | 5 | 3 | 25 | 88.34 |
CC1ON(C=CC1CO)S(C)(=O)=O | CC1ON(S(C)(=O)=O)C=CC1CO | false | CCC1CCC(C(C)(C)C)CC1C | C1=CNOCC1 | 207.251 | 46.9456 | -0.2961 | 4 | 1 | 26 | 66.84 |
CS(=O)(=O)C1OC11CC2CC2C1=O | CS(=O)(=O)C1OC12CC1CC1C2=O | false | CC1C2CC2CC12CC2C(C)(C)C | O=C1C2CC2CC12CO2 | 202.231 | 43.6688 | -0.265 | 4 | 0 | 23 | 63.74 |
CC1=NNC(=S)N(CC1)C(=N)CO | CC1=NNC(=S)N(C(=N)CO)CC1 | false | CCC(C)C1CCC(C)CCC1C | S=C1NCCC=NN1 | 200.267 | 54.9782 | -0.08793 | 4 | 3 | 25 | 71.71 |
N=C1CC=CS(=O)(=O)N1CCC#N | N#CCCN1C(=N)CC=CS1(=O)=O | false | CCCCC1C(C)CCCC1(C)C | N=C1CC=CS(=O)(=O)N1 | 199.235 | 47.3395 | 0.42655 | 4 | 1 | 22 | 85.02 |
CC1=C(CC=C)S(=O)(=O)CC1C#N | C=CCC1=C(C)C(C#N)CS1(=O)=O | false | CCCC1C(C)C(CC)CC1(C)C | O=S1(=O)C=CCC1 | 197.259 | 50.4038 | 1.40468 | 3 | 0 | 24 | 57.93 |
CCC(N)(CC)C1=NN=C(NC)S1 | CCC(N)(CC)c1nnc(NC)s1 | false | CCC1CCC(C(C)(CC)CC)C1 | c1nncs1 | 200.311 | 55.9031 | 1.5538 | 5 | 2 | 29 | 63.83 |
CONS(=O)(=O)C(=C)CC1(C)CO1 | C=C(CC1(C)CO1)S(=O)(=O)NOC | false | CCCC(C)(C)C(C)CC1(C)CC1 | C1CO1 | 207.251 | 47.1785 | 0.1599 | 4 | 1 | 26 | 67.93 |
CC#CS(=O)(=O)N(C)C(CO)C=C | C=CC(CO)N(C)S(=O)(=O)C#CC | false | CCCC(C)(C)C(C)C(CC)CC | 203.263 | 51.2036 | -0.2243 | 3 | 1 | 26 | 57.61 | |
CC1CC2CC1(CNC2)NC(N)=S | CC1CC2CNCC1(NC(N)=S)C2 | false | CC(C)CC12CCCC(CC1C)C2 | C1CC2CNCC1C2 | 199.323 | 57.4098 | 0.2077 | 2 | 3 | 30 | 50.08 |
CC1C2(O)C3C4CC4C2C3S1(=O)=O | CC1C2(O)C3C4CC4C2C3S1(=O)=O | true | CC1C(C)(C)C2C3C4CC4C2C31C | O=S1(=O)CC2C3C4CC4C2C31 | 200.259 | 45.6966 | -0.2013 | 3 | 1 | 25 | 54.37 |
CC1=C2C(CCCCN)OC2=NS1 | Cc1snc2c1C(CCCCN)O2 | false | CCCCCC1CC2CCC(C)C12 | c1snc2c1CO2 | 198.291 | 53.1254 | 2.01402 | 4 | 1 | 27 | 48.14 |
ONC(=O)NCC1=NSC=C1C=C | C=Cc1csnc1CNC(=O)NO | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 199.235 | 49.3629 | 0.9745 | 4 | 3 | 22 | 74.25 |
NC1=CNC2=C(C(Cl)=CO2)C1=NO | Nc1c[nH]c2occ(Cl)c2c1=NO | false | CCC1C(C)CCC2CCC(C)C21 | N=c1cc[nH]c2occc12 | 199.597 | 47.3366 | 1.2864 | 4 | 3 | 19 | 87.54 |
O=S1(=O)CC2=C(N=CS2)C(O1)C#C | C#CC1OS(=O)(=O)Cc2scnc21 | false | CCC1CC(C)(C)CC2CCCC12 | O=S1(=O)Cc2scnc2CO1 | 215.255 | 47.3968 | 0.6774 | 5 | 0 | 18 | 56.26 |
CC(N=C1N=COC=C1Cl)C(N)=O | CC(N=c1ncocc1Cl)C(N)=O | false | CC(C)C(C)CC1CCCCC1C | N=c1ccocn1 | 201.613 | 45.7324 | 0.1025 | 4 | 1 | 21 | 81.48 |
N#CC1=NSC2=C1C=C1CCCN21 | N#Cc1nsc2c1cc1n2CCC1 | false | CCC1CCC2C3CCCC3CC12 | c1nsc2c1cc1n2CCC1 | 189.243 | 50.646 | 1.91568 | 4 | 0 | 20 | 41.61 |
CC#CS(=O)(=O)NCC1CC1C=O | CC#CS(=O)(=O)NCC1CC1C=O | true | CCCC(C)(C)CCC1CC1CC | C1CC1 | 201.247 | 48.0335 | -0.2784 | 3 | 1 | 24 | 63.24 |
CC1COCC(=O)CC2=C1SN=N2 | CC1COCC(=O)Cc2nnsc21 | false | CC1CCCC(C)C2CCCC2C1 | O=C1COCCc2snnc2C1 | 198.247 | 47.854 | 0.7834 | 5 | 0 | 23 | 52.08 |
COC1=C2SC=C(C)C2=NN1C=N | COc1c2scc(C)c2nn1C=N | false | CCC1CC2C(C)CCC2C1CC | c1cc2n[nH]cc2s1 | 195.247 | 53.0807 | 1.86999 | 5 | 1 | 22 | 50.9 |
CNC(C)C(C)CN1SC=NC1=N | CNC(C)C(C)Cn1scnc1=N | false | CCC(C)C(C)CC1CCCC1C | N=c1ncs[nH]1 | 200.311 | 53.6444 | 0.66807 | 5 | 2 | 29 | 53.7 |
CC(CCCS(N)(=O)=O)NCCN | CC(CCCS(N)(=O)=O)NCCN | true | CCCCC(C)CCCC(C)(C)C | 209.315 | 53.7273 | -1.0081 | 4 | 3 | 32 | 98.21 |
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