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(CN)C1C(C)C2=NC(=O)SN12 | CC(CN)C1C(C)c2nc(=O)sn21 | false | CCC(C)C1C(C)C2CC(C)CC21 | O=c1nc2n(s1)CC2 | 199.279 | 52.0444 | 0.5578 | 5 | 1 | 26 | 60.91 |
NCC1=CC(Cl)=C2C(O)C3CC3N12 | NCc1cc(Cl)c2n1C1CC1C2O | false | CCC1CC(C)C2C(C)C3CC3C12 | c1cc2n(c1)C1CC1C2 | 198.653 | 49.4372 | 1.2082 | 3 | 2 | 24 | 51.18 |
NCC1=CC2C(N)CNN2S1(=O)=O | NCC1=CC2C(N)CNN2S1(=O)=O | true | CCC1CC2C(C)CCC2C1(C)C | O=S1(=O)C=CC2CCNN21 | 204.255 | 47.6623 | -2.3115 | 5 | 3 | 25 | 101.45 |
CCCCNC(=S)N(C=C)C1CC1 | C=CN(C(=S)NCCCC)C1CC1 | false | CCCCCC(C)C(CC)C1CC1 | C1CC1 | 198.335 | 60.5667 | 2.2689 | 1 | 1 | 31 | 15.27 |
CC1C(CC1(C)C)C1=NSN=C1C | Cc1nsnc1C1CC(C)(C)C1C | false | CC1CCCC1C1CC(C)(C)C1C | c1nsnc1C1CCC1 | 196.319 | 54.949 | 2.99612 | 3 | 0 | 29 | 25.78 |
O=S1(=O)NCC23OC=CC2C=CC13 | O=S1(=O)NCC23OC=CC2C=CC31 | false | CC1(C)CCC23CCCC2CCC13 | O=S1(=O)NCC23OC=CC2C=CC31 | 199.231 | 46.2965 | -0.2433 | 3 | 1 | 22 | 55.4 |
CNN1C(CC=CC=O)CNC1=S | CNN1C(=S)NCC1CC=CC=O | false | CCCCCC1CCC(C)C1CC | S=C1NCCN1 | 199.279 | 55.1084 | -0.1753 | 3 | 2 | 26 | 44.37 |
NC1CS(=O)(=O)N(C=N)C=CC1N | N=CN1C=CC(N)C(N)CS1(=O)=O | false | CCC1CCC(C)C(C)CC1(C)C | O=S1(=O)CCCC=CN1 | 204.255 | 49.5003 | -1.59283 | 5 | 3 | 25 | 113.27 |
CC1(C)CS(=O)(=O)C(CCO)=NO1 | CC1(C)CS(=O)(=O)C(CCO)=NO1 | true | CCCC1CCC(C)(C)CC1(C)C | O=S1(=O)C=NOCC1 | 207.251 | 48.0886 | -0.0941 | 5 | 1 | 26 | 75.96 |
CCN1N=CCC(C)C=CNC1=S | CCN1N=CCC(C)C=CNC1=S | true | CCC1CCCC(C)CCCC1C | S=C1NC=CCCC=NN1 | 197.307 | 59.5267 | 1.7221 | 2 | 1 | 28 | 27.63 |
COC1OC2=C(CC1(C)C)N=CS2 | COC1Oc2scnc2CC1(C)C | false | CCC1CC2CCCC2CC1(C)C | c1nc2c(s1)OCCC2 | 199.275 | 51.024 | 2.0767 | 4 | 0 | 26 | 31.35 |
CCNCC1=NC(=NS1)C(O)C=C | C=CC(O)c1nsc(CNCC)n1 | false | CCCCC1CCC(C(C)CC)C1 | c1ncsn1 | 199.279 | 52.4465 | 0.867 | 5 | 2 | 26 | 58.04 |
COC1=CC(C#C)=C2C=CSC2=C1 | C#Cc1cc(OC)cc2sccc12 | false | CCC1CC(CC)C2CCCC2C1 | c1ccc2sccc2c1 | 188.251 | 56.312 | 2.8912 | 2 | 0 | 21 | 9.23 |
OC1=COC(OCC(=C)C#C)=C1Cl | C#CC(=C)COc1occ(O)c1Cl | false | CCC(C)CCC1CCC(C)C1C | c1ccoc1 | 198.605 | 48.8508 | 2.2068 | 3 | 1 | 20 | 42.6 |
CN(CCC(N)C1CO1)C(=S)NO | CN(CCC(N)C1CO1)C(=S)NO | true | CCC(C)C(C)CCC(C)C1CC1 | C1CO1 | 205.283 | 52.4826 | -0.7019 | 4 | 3 | 28 | 74.05 |
CC1OCC2(OC12)C1=CC(N)=NS1 | CC1OCC2(c3cc(N)ns3)OC12 | false | CC1CCC(C23CCC(C)C2C3)C1 | c1cc(C23COCC2O3)sn1 | 198.247 | 48.4914 | 0.7381 | 5 | 1 | 23 | 60.67 |
CC1=CC2=C(NCC1=O)OC(=O)S2 | CC1=Cc2sc(=O)oc2NCC1=O | false | CC1CC2CCC(C)C(C)CC2C1 | O=C1C=Cc2sc(=O)oc2NC1 | 197.215 | 50.0027 | 1.0992 | 5 | 1 | 20 | 59.31 |
CNCC12C(O)C1NC(=S)NC2=N | CNCC12C(=N)NC(=S)NC1C2O | false | CCCC12C(C)CC(C)CC1C2C | N=C1NC(=S)NC2CC12 | 200.267 | 52.7506 | -1.60973 | 4 | 5 | 25 | 80.17 |
CCC1=CSC(OC2C(N)C2N)=C1 | CCc1csc(OC2C(N)C2N)c1 | false | CCC1CCC(CC2C(C)C2C)C1 | c1csc(OC2CC2)c1 | 198.291 | 54.0638 | 0.7261 | 4 | 2 | 27 | 61.27 |
CC1C(N1C)C(=C)C1=C(N)N=CS1 | C=C(c1scnc1N)C1C(C)N1C | false | CC1CCCC1C(C)C1C(C)C1C | C=C(c1cncs1)C1CN1 | 195.291 | 56.5734 | 1.441 | 4 | 1 | 26 | 41.92 |
COCCCC1CS(=O)(=O)NC=C1 | COCCCC1C=CNS(=O)(=O)C1 | false | CCCCCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CN1 | 205.279 | 50.6625 | 0.4759 | 3 | 1 | 28 | 55.4 |
CNC1CCN2C(=S)NC(=O)C12C | CNC1CCN2C(=S)NC(=O)C12C | true | CCC1CCC2C(C)CC(C)C12C | O=C1NC(=S)N2CCCC12 | 199.279 | 53.3164 | -0.5465 | 3 | 2 | 26 | 44.37 |
CCOCON1C=NC(=O)C(Cl)=C1 | CCOCOn1cnc(=O)c(Cl)c1 | false | CCCCCC1CCC(C)C(C)C1 | O=c1cc[nH]cn1 | 204.613 | 46.58 | 0.3193 | 5 | 0 | 22 | 53.35 |
CN=C1NOS(=O)(=O)OC(C)=C1C | CN=C1NOS(=O)(=O)OC(C)=C1C | true | CCC1CCC(C)(C)CC(C)C1C | N=C1C=COS(=O)(=O)ON1 | 206.223 | 45.9585 | 0.1048 | 5 | 1 | 23 | 76.99 |
CON=CCC12CN1C(=S)N(C)C2 | CON=CCC12CN(C)C(=S)N1C2 | false | CCCCCC12CC(C)C(C)C1C2 | S=C1NCC2CN12 | 199.279 | 54.783 | 0.2934 | 3 | 0 | 26 | 27.84 |
CC=CC(C=C)=CC1=C(Cl)C=NN1 | C=CC(C=CC)=Cc1[nH]ncc1Cl | false | CCCC(CC)CC1CCCC1C | c1cn[nH]c1 | 194.665 | 56.5857 | 3.2086 | 1 | 1 | 24 | 28.68 |
CC12CCOC3C1OCC2S3(=O)=O | CC12CCOC3C1OCC2S3(=O)=O | true | CC1(C)C2CCCC3(C)C2CCC13 | O=S1(=O)C2COC3C2CCOC31 | 204.247 | 44.9118 | -0.0651 | 4 | 0 | 25 | 52.6 |
NC1C2NC3=C(C(O)C12)C(O)=CS3 | NC1C2Nc3scc(O)c3C(O)C12 | false | CC1CCC2CC3C(C)C3C(C)C12 | c1cc2c(s1)NC1CC1C2 | 198.247 | 49.8197 | 0.2383 | 5 | 4 | 23 | 78.51 |
CC(CCO)NC1=CC(=O)N(C)S1 | CC(CCO)Nc1cc(=O)n(C)s1 | false | CCCC(C)CC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 202.279 | 54.3475 | 0.6296 | 5 | 2 | 27 | 54.26 |
S=C1NOC2C(CC#C)ON=C2N1 | C#CCC1ON=C2NC(=S)NOC21 | false | CCCC1CCC2CC(C)CCC12 | S=C1NOC2CON=C2N1 | 197.219 | 49.5004 | -0.5001 | 4 | 2 | 20 | 54.88 |
OC1=C2C(OC2=CS1)C(C=C)C=O | C=CC(C=O)C1Oc2csc(O)c21 | false | CCC(CC)C1CC2CCC(C)C21 | c1scc2c1CO2 | 196.227 | 49.1038 | 1.8883 | 4 | 1 | 21 | 46.53 |
NS(=O)(=O)C#CC(=C)C=NN1CC1 | C=C(C#CS(N)(=O)=O)C=NN1CC1 | false | CC(CCC1CC1)CCC(C)(C)C | C1CN1 | 199.235 | 50.0882 | -0.9066 | 4 | 1 | 22 | 75.53 |
CC=CC1NC(C)S(=O)(=O)C1=NO | CC=CC1NC(C)S(=O)(=O)C1=NO | true | CCCC1CC(C)C(C)(C)C1CC | N=C1CNCS1(=O)=O | 204.251 | 49.341 | 0.0828 | 5 | 2 | 25 | 78.76 |
CN1CC1S(=O)(=O)C1C=CCN1C | CN1CC=CC1S(=O)(=O)C1CN1C | false | CC1CCCC1C(C)(C)C1CC1C | O=S(=O)(C1C=CCN1)C1CN1 | 202.279 | 50.8958 | -0.4996 | 4 | 0 | 27 | 40.39 |
O=C1C2CC(C1C#N)C1=CSC=C21 | N#CC1C(=O)C2CC1c1cscc12 | false | CCC1C(C)C2CC1C1CCCC21 | O=C1CC2CC1c1cscc12 | 189.239 | 48.528 | 2.04148 | 3 | 0 | 20 | 40.86 |
CC12C(O)C(N=C1N)S(=O)(=O)C2=O | CC12C(=O)S(=O)(=O)C(N=C1N)C2O | false | CC1CC2C(C)C1(C)C(C)C2(C)C | O=C1C2C=NC(C2)S1(=O)=O | 204.207 | 43.451 | -1.9945 | 6 | 2 | 21 | 109.82 |
CC(=C)C1COC(=O)CS(=O)(=O)C1 | C=C(C)C1COC(=O)CS(=O)(=O)C1 | false | CC1CCC(C(C)C)CC(C)(C)C1 | O=C1CS(=O)(=O)CCCO1 | 204.247 | 47.9168 | 0.1503 | 4 | 0 | 25 | 60.44 |
CC(C=C)C1OC1CC1=CN=NS1 | C=CC(C)C1OC1Cc1cnns1 | false | CCC(C)C1CC1CC1CCCC1 | c1nnsc1CC1CO1 | 196.275 | 51.635 | 1.6701 | 4 | 0 | 25 | 38.31 |
CC#CCNC1=C(SC=C1)N1CC1 | CC#CCNc1ccsc1N1CC1 | false | CCCCCC1CCCC1C1CC1 | c1csc(N2CC2)c1 | 192.287 | 58.4717 | 2.0033 | 3 | 1 | 25 | 15.04 |
CNC1CC2=C(CO)SN=C2C1=O | CNC1Cc2c(nsc2CO)C1=O | false | CCC1CC2C(CC)CCC2C1C | O=C1CCc2csnc21 | 198.247 | 48.919 | -0.0378 | 5 | 2 | 23 | 62.22 |
CC(C)C1=NSN=C1C1CCC1O | CC(C)c1nsnc1C1CCC1O | false | CC(C)C1CCCC1C1CCC1C | c1nsnc1C1CCC1 | 198.291 | 51.9798 | 1.8998 | 4 | 1 | 27 | 46.01 |
CCNC(C)C1(C)C=CNS1(=O)=O | CCNC(C)C1(C)C=CNS1(=O)=O | true | CCCC(C)C1(C)CCCC1(C)C | O=S1(=O)CC=CN1 | 204.295 | 52.7392 | 0.1898 | 3 | 2 | 29 | 58.2 |
CC12C3CS(=O)(=O)C1C=CC2CO3 | CC12C3C=CC1S(=O)(=O)CC2OC3 | false | CC1(C)CC2CCC3CCC1C32C | O=S1(=O)CC2OCC3C=CC1C32 | 200.259 | 48.0518 | 0.3745 | 3 | 0 | 25 | 43.37 |
NC(=S)NCC(=NO)C1CC(=O)C1 | NC(=S)NCC(=NO)C1CC(=O)C1 | true | CCC(CCC(C)C)C1CC(C)C1 | O=C1CCC1 | 201.251 | 51.7406 | -0.3711 | 4 | 3 | 24 | 87.71 |
OCC1=CSC(CC(O)C2CN2)=N1 | OCc1csc(CC(O)C2CN2)n1 | false | CCC1CCC(CC(C)C2CC2)C1 | c1csc(CCC2CN2)n1 | 200.263 | 49.5383 | -0.4894 | 5 | 3 | 25 | 75.29 |
NN1C(CO)(C=CNS1(=O)=O)C#C | C#CC1(CO)C=CNS(=O)(=O)N1N | false | CCC1(CC)CCCC(C)(C)C1C | O=S1(=O)NC=CCN1 | 203.223 | 45.8717 | -2.1119 | 4 | 3 | 22 | 95.66 |
ClC1=CNN=C1C1ON=CCC=C1 | Clc1c[nH]nc1C1C=CCC=NO1 | false | CC1CCCC1C1CCCCCC1 | C1=CC(c2cc[nH]n2)ON=CC1 | 197.625 | 49.6727 | 2.0665 | 3 | 1 | 21 | 50.27 |
NCC1=C(CC(=C)C=C)NC(=O)S1 | C=CC(=C)Cc1[nH]c(=O)sc1CN | false | CCC(C)CC1CC(C)CC1CC | O=c1[nH]ccs1 | 196.275 | 55.8721 | 1.1798 | 3 | 2 | 25 | 58.88 |
NC1CC(C=C)C2=C1C(N)=C(N)S2 | C=CC1CC(N)c2c1sc(N)c2N | false | CCC1CC(C)C2C(C)C(C)CC12 | c1cc2c(s1)CCC2 | 195.291 | 57.6272 | 1.5856 | 4 | 3 | 26 | 78.06 |
C1CC2OCCC(N1)C1=NSN=C21 | C1CC2OCCC(N1)c1nsnc12 | false | C1CC2CCCC(C1)C1CCCC21 | C1CC2OCCC(N1)c1nsnc12 | 197.263 | 48.5797 | 1.0339 | 5 | 1 | 24 | 47.04 |
COC1OCC2=C1C1=C(S2)N=CS1 | COC1OCc2sc3ncsc3c21 | false | CCC1CCC2CC3CCCC3C12 | c1nc2sc3c(c2s1)COC3 | 213.283 | 52.036 | 2.533 | 5 | 0 | 20 | 31.35 |
O=CC1CN2C=NCCC2S1(=O)=O | O=CC1CN2C=NCCC2S1(=O)=O | true | CCC1CC2CCCCC2C1(C)C | O=S1(=O)CCN2C=NCCC21 | 202.235 | 47.2418 | -0.9576 | 5 | 0 | 23 | 66.81 |
CC12C(O)C(C1C#C)C1=C2C=NS1 | C#CC1C2c3sncc3C1(C)C2O | false | CCC1C2C3CCCC3C1(C)C2C | c1nsc2c1C1CC2C1 | 191.255 | 50.5368 | 1.1219 | 3 | 1 | 22 | 33.12 |
NC(=O)N1SC(=O)C2=C1C(=C)OC2 | C=C1OCc2c1n(C(N)=O)sc2=O | false | CC(C)C1CC(C)C2CCC(C)C12 | C=C1OCc2c1[nH]sc2=O | 198.203 | 47.3834 | 0.3375 | 5 | 1 | 19 | 74.32 |
OC1C(CC#C)C1C1=NNSC1=O | C#CCC1C(O)C1c1n[nH]sc1=O | false | CCCC1C(C)C1C1CCCC1C | O=c1s[nH]nc1C1CC1 | 196.231 | 48.4225 | -0.071 | 4 | 2 | 21 | 65.98 |
CC1(OC=O)C2CNS(=O)(=O)C12N | CC1(OC=O)C2CNS(=O)(=O)C21N | false | CCCC1(C)C2CCC(C)(C)C21C | O=S1(=O)NCC2CC21 | 206.223 | 42.8849 | -1.8641 | 5 | 2 | 23 | 98.49 |
CC(C)=CS(=O)(=O)C1OCC1C#N | CC(C)=CS(=O)(=O)C1OCC1C#N | true | CCC1CCC1C(C)(C)CC(C)C | C1COC1 | 201.247 | 47.1938 | 0.82098 | 4 | 0 | 24 | 67.16 |
CC(C=O)C1CCCNC(=S)N1O | CC(C=O)C1CCCNC(=S)N1O | true | CCC(C)C1CCCCC(C)C1C | S=C1NCCCCN1 | 202.279 | 52.4762 | 0.5495 | 3 | 2 | 27 | 52.57 |
CC1=CC2C(C1)N2CCS(O)(=O)=O | CC1=CC2C(C1)N2CCS(=O)(=O)O | false | CC1CC2C(CCC(C)(C)C)C2C1 | C1=CC2NC2C1 | 203.263 | 49.0716 | 0.277 | 3 | 1 | 26 | 57.38 |
NC(=N)C=CCC1=CS(=O)(=O)C=C1 | N=C(N)C=CCC1=CS(=O)(=O)C=C1 | false | CC(C)CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=C1 | 198.247 | 51.8139 | 0.69467 | 3 | 2 | 23 | 84.01 |
C=COC1=CC2=C(S1)N=C(S2)C#N | C=COc1cc2sc(C#N)nc2s1 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2sccc2s1 | 208.267 | 53.037 | 2.75178 | 5 | 0 | 17 | 45.91 |
CC1C(N2CC1(O)C2)S(=O)(=O)NN | CC1C(S(=O)(=O)NN)N2CC1(O)C2 | false | CCC(C)(C)C1C2CC(C)(C2)C1C | C1CN2CC1C2 | 207.255 | 45.7177 | -2.198 | 5 | 3 | 26 | 95.66 |
CC1OCC(C#N)C2=C1C(Cl)=CO2 | CC1OCC(C#N)c2occ(Cl)c21 | false | CCC1CCC(C)C2C(C)CCC12 | c1cc2c(o1)CCOC2 | 197.621 | 46.439 | 2.63138 | 3 | 0 | 21 | 46.16 |
COC1=C(C=C(C)C)C(Cl)=C(N)O1 | COc1oc(N)c(Cl)c1C=C(C)C | false | CCC1CC(C)C(C)C1CC(C)C | c1ccoc1 | 201.653 | 54.0074 | 2.947 | 3 | 1 | 25 | 48.39 |
CCC(=O)CC(=O)C1=NC(C)=NS1 | CCC(=O)CC(=O)c1nc(C)ns1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1ncsn1 | 198.247 | 48.8915 | 1.39842 | 5 | 0 | 23 | 59.92 |
CN(C=O)C1=NC=NC2=C1SC=C2 | CN(C=O)c1ncnc2ccsc12 | false | CCC(C)C1CCCC2CCCC21 | c1ncc2sccc2n1 | 193.231 | 51.882 | 1.2839 | 4 | 0 | 20 | 46.09 |
CCC1=NC=NC2=C1SC(CO)=N2 | CCc1ncnc2nc(CO)sc12 | false | CCC1CC2CCCC(CC)C2C1 | c1ncc2scnc2n1 | 195.247 | 50.5108 | 1.141 | 5 | 1 | 22 | 58.9 |
CC12C(O)C1NNS(=O)(=O)NC2=O | CC12C(=O)NS(=O)(=O)NNC1C2O | false | CC1CC(C)(C)CCC2C(C)C12C | O=C1NS(=O)(=O)NNC2CC12 | 207.211 | 41.2357 | -2.7954 | 5 | 4 | 22 | 107.53 |
CN1C(=S)N(C=C)C(=C(C)C)C1=N | C=CN1C(=S)N(C)C(=N)C1=C(C)C | false | CCC1C(C)C(C)C(C)C1C(C)C | C=C1NC(=S)NC1=N | 195.291 | 58.4977 | 1.93337 | 2 | 1 | 26 | 30.33 |
OC1CNS(=O)(=O)C(=C)C=C1C#N | C=C1C=C(C#N)C(O)CNS1(=O)=O | false | CCC1CC(C)C(C)(C)CCC1C | C=C1C=CCCNS1(=O)=O | 200.219 | 45.7653 | -0.75602 | 4 | 2 | 21 | 90.19 |
CCC(C)(C)NC(=O)CS(C)(=O)=O | CCC(C)(C)NC(=O)CS(C)(=O)=O | true | CCC(C)(C)CC(C)CC(C)(C)C | 207.295 | 52.2235 | 0.3358 | 3 | 1 | 30 | 63.24 | |
NN=CC1CC1CC1=NOC(=O)S1 | NN=CC1CC1Cc1noc(=O)s1 | false | CCCC1CC1CC1CCC(C)C1 | O=c1onc(CC2CC2)s1 | 199.235 | 48.6304 | 0.2194 | 6 | 1 | 22 | 81.48 |
CN(C=N)C(=C)CNC(=S)NC=C | C=CNC(=S)NCC(=C)N(C)C=N | false | CCCC(C)CCC(C)C(C)CC | 198.295 | 59.6201 | 0.64657 | 2 | 3 | 27 | 51.15 | |
COC1=CNC(=S)NN(C)C1CO | COC1=CNC(=S)NN(C)C1CO | true | CCC1CCC(C)CC(C)C1CC | S=C1NC=CCNN1 | 203.267 | 52.5982 | -0.8404 | 4 | 3 | 26 | 56.76 |
CCN=C(C(C)S(O)(=O)=O)N(C)N | CCN=C(C(C)S(=O)(=O)O)N(C)N | false | CCCC(C(C)C)C(C)C(C)(C)C | 209.271 | 50.937 | -0.5134 | 4 | 2 | 28 | 95.99 | |
OC1C2OC3CCS(=O)(=O)C1C3O2 | O=S1(=O)CCC2OC3OC2C1C3O | false | CC1C2CC3CCC(C)(C)C1C3C2 | O=S1(=O)CCC2OC3CC1C2O3 | 206.219 | 41.7326 | -1.3419 | 5 | 1 | 23 | 72.83 |
CC(O)CN1N(C)C=NOS1(=O)=O | CC(O)CN1N(C)C=NOS1(=O)=O | true | CC(C)CC1C(C)CCCC1(C)C | O=S1(=O)NNC=NO1 | 209.227 | 44.6466 | -1.2657 | 6 | 1 | 24 | 82.44 |
CC(CS(O)(=O)=O)OC(C)C=NN | CC(C=NN)OC(C)CS(=O)(=O)O | false | CCCC(C)CC(C)CC(C)(C)C | 210.255 | 49.104 | -0.3877 | 5 | 2 | 27 | 101.98 | |
CCC1C(CO)OC2=C1C(=O)SN2 | CCC1c2c([nH]sc2=O)OC1CO | false | CCC1CC2CCC(C)C2C1CC | O=c1s[nH]c2c1CCO2 | 201.247 | 49.4735 | 0.6833 | 4 | 2 | 24 | 62.32 |
CC1=C(SN(O)C1=N)C(N)C1CN1 | Cc1c(C(N)C2CN2)sn(O)c1=N | false | CC1CC(C(C)C2CC2)C(C)C1C | N=c1cc(CC2CN2)s[nH]1 | 200.267 | 48.8043 | -0.45361 | 6 | 4 | 25 | 96.97 |
NC(C12CC(CCC1)N2)S(O)(=O)=O | NC(C12CCCC(C1)N2)S(=O)(=O)O | false | CC(C(C)(C)C)C12CCCC(C1)C2 | C1CC2CC(C1)N2 | 206.267 | 47.6467 | -0.5564 | 4 | 3 | 27 | 92.42 |
CC12CC(N1)(C=O)C(O)CS2(=O)=O | CC12CC(C=O)(N1)C(O)CS2(=O)=O | false | CCC12CC(C)(C1)C(C)(C)CC2C | O=S1(=O)CCC2CC1N2 | 205.235 | 44.7463 | -1.5771 | 5 | 2 | 24 | 83.47 |
C=C1C2=NC=CC(=O)C2=CS1(=O)=O | C=C1C2=NC=CC(=O)C2=CS1(=O)=O | true | CC1CCCC2C1CC(C)(C)C2C | C=C1C2=NC=CC(=O)C2=CS1(=O)=O | 195.199 | 47.7248 | 0.3498 | 4 | 0 | 18 | 63.57 |
O=C1CC2=C(SC=C2)C1=CCC#C | C#CCC=C1C(=O)Cc2ccsc21 | false | CCCCC1C(C)CC2CCCC21 | C=C1C(=O)Cc2ccsc21 | 188.251 | 54.457 | 2.28 | 2 | 0 | 21 | 17.07 |
CC1(CC1C=CC#C)NS(C)(=O)=O | C#CC=CC1CC1(C)NS(C)(=O)=O | false | CCCCC1CC1(C)CC(C)(C)C | C1CC1 | 199.275 | 52.4645 | 0.5036 | 2 | 1 | 26 | 46.17 |
NN=CCOCC1CCS(=O)(=O)N1 | NN=CCOCC1CCS(=O)(=O)N1 | true | CCCCCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 207.255 | 48.8259 | -1.3608 | 5 | 2 | 26 | 93.78 |
COCCC1=C(CN2CC2)SC=C1 | COCCc1ccsc1CN1CC1 | false | CCCCC1CCCC1CC1CC1 | c1csc(CN2CC2)c1 | 197.303 | 55.176 | 1.7526 | 3 | 0 | 28 | 12.24 |
CNC1=C(OCCOC)SC(=O)N1 | CNc1[nH]c(=O)sc1OCCOC | false | CCCCCC1CC(C)CC1CC | O=c1[nH]ccs1 | 204.251 | 51.8574 | 0.5033 | 5 | 2 | 25 | 63.35 |
CC1=CCC(=O)N1C(=S)N1CCC1 | CC1=CCC(=O)N1C(=S)N1CCC1 | true | CC1CCC(C)C1C(C)C1CCC1 | O=C1CC=CN1C(=S)N1CCC1 | 196.275 | 54.008 | 1.1131 | 2 | 0 | 25 | 23.55 |
CN(C=NC(C)(CO)C#C)C(N)=S | C#CC(C)(CO)N=CN(C)C(N)=S | false | CCC(C)(CC)CCC(C)C(C)C | 199.279 | 57.3642 | -0.4257 | 3 | 2 | 26 | 61.85 | |
CC(CN1C(=N)SN=C1C)C(O)=O | Cc1nsc(=N)n1CC(C)C(=O)O | false | CC(C)C(C)CC1C(C)CCC1C | N=c1[nH]cns1 | 201.251 | 47.4955 | 0.45319 | 5 | 2 | 24 | 78.97 |
CC(NC=C(C)C#N)C1=CN=CS1 | CC(C#N)=CNC(C)c1cncs1 | false | CCC(C)CCC(C)C1CCCC1 | c1cscn1 | 193.275 | 53.0347 | 2.22108 | 4 | 1 | 24 | 48.71 |
CC1=NC(CCO)=C(C=C1Cl)C#C | C#Cc1cc(Cl)c(C)nc1CCO | false | CCCC1CC(C)C(C)CC1CC | c1ccncc1 | 195.649 | 52.7088 | 1.55952 | 2 | 1 | 23 | 33.12 |
CNC1=C(Cl)C(=CO1)C(C)(O)C=O | CNc1occ(C(C)(O)C=O)c1Cl | false | CCC1CCC(C(C)(C)CC)C1C | c1ccoc1 | 203.625 | 48.8995 | 1.3811 | 4 | 2 | 23 | 62.47 |
NC1CC2C1ON(C(N)=O)S2(=O)=O | NC(=O)N1OC2C(N)CC2S1(=O)=O | false | CC(C)C1CC2C(C)CC2C1(C)C | O=S1(=O)NOC2CCC21 | 207.211 | 41.5956 | -1.8897 | 5 | 2 | 22 | 115.72 |
OC1CNC(=S)NN2CC2(C1)C#C | C#CC12CC(O)CNC(=S)NN1C2 | false | CCC12CC(C)CCC(C)CC1C2 | S=C1NCCCC2CN2N1 | 197.263 | 52.6302 | -1.1823 | 3 | 3 | 24 | 47.3 |
OCC1(C2NN=CC12)C1=NN=CS1 | OCC1(c2nncs2)C2C=NNC21 | false | CCC1(C2CCCC2)C2CCCC21 | C1=NNC2C1C2c1nncs1 | 196.235 | 47.5785 | -0.6444 | 6 | 2 | 21 | 70.4 |
CC1=C(O)C2=C(NC(OC2)=NO)S1 | Cc1sc2c(c1O)COC(=NO)N2 | false | CCC1CCC2C(C1)CC(C)C2C | N=C1Nc2sccc2CO1 | 200.219 | 48.354 | 1.44942 | 5 | 3 | 21 | 74.08 |
O=C1NC2=C(CC3CO3)NSC2=N1 | O=c1nc2s[nH]c(CC3CO3)c-2[nH]1 | false | CC1CC2CCC(CC3CC3)C2C1 | O=c1nc2s[nH]c(CC3CO3)c-2[nH]1 | 197.219 | 47.1514 | 0.2056 | 4 | 2 | 20 | 74.07 |
CC12C=CCCC3C1C2CS3(=O)=O | CC12C=CCCC3C1C2CS3(=O)=O | true | CC1(C)CC2C3C1CCCCC23C | O=S1(=O)CC2C3C=CCCC1C32 | 198.287 | 51.0358 | 1.3857 | 2 | 0 | 27 | 34.14 |
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