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(C)OC1CNCC2=C1SN=C2 | CC(C)OC1CNCc2cnsc21 | false | CC(C)CC1CCCC2CCCC21 | c1nsc2c1CNCC2 | 198.291 | 52.7827 | 1.7124 | 4 | 1 | 27 | 34.15 |
NC12CC1ON1C=C(Cl)C=C1CC2 | NC12CCc3cc(Cl)cn3OC1C2 | false | CC1CC2CCC3(C)CC3CC2C1 | c1cc2n(c1)OC1CC1CC2 | 198.653 | 49.6664 | 0.9861 | 3 | 1 | 24 | 40.18 |
CN(CCOC=O)C1=C(O)SC=C1 | CN(CCOC=O)c1ccsc1O | false | CCCCCC(C)C1CCCC1C | c1ccsc1 | 201.247 | 51.2698 | 1.0629 | 5 | 1 | 24 | 49.77 |
O=C1SN=C2OC3=C(C=CCO3)N12 | O=c1snc2oc3c(n12)C=CCO3 | false | CC1CCC2CC3CCCCC3C12 | O=c1snc2oc3c(n12)C=CCO3 | 196.187 | 46.134 | 0.7546 | 6 | 0 | 17 | 56.74 |
CC=CNS(=O)(=O)C(OC=O)C#C | C#CC(OC=O)S(=O)(=O)NC=CC | false | CCCCC(C)(C)C(CC)CCC | 203.219 | 46.6395 | -0.4283 | 4 | 1 | 22 | 72.47 | |
CC1=C(NC(=S)NN)C(CO)NC1 | CC1=C(NC(=S)NN)C(CO)NC1 | true | CCC(C)CC1C(C)CCC1CC | C1=CCNC1 | 202.283 | 54.6333 | -1.4377 | 4 | 5 | 27 | 82.34 |
CC(C#C)C1C=C(C)S(=O)(=O)C1O | C#CC(C)C1C=C(C)S(=O)(=O)C1O | false | CCC(C)C1CC(C)C(C)(C)C1C | O=S1(=O)C=CCC1 | 200.259 | 50.1706 | 0.5225 | 3 | 1 | 25 | 54.37 |
NN=CCOC1=CNC(C#C)=C1Cl | C#Cc1[nH]cc(OCC=NN)c1Cl | false | CCCCCC1CCC(CC)C1C | c1cc[nH]c1 | 197.625 | 51.9121 | 0.9727 | 3 | 2 | 21 | 63.4 |
O=C1OCC2C(C#C)C1OS2(=O)=O | C#CC1C2OS(=O)(=O)C1COC2=O | false | CCC1C2CC(C)(C)C1CCC2C | O=C1OCC2CC1OS2(=O)=O | 202.187 | 40.8628 | -1.1102 | 5 | 0 | 19 | 69.67 |
CCC1OS(=O)(=O)C1C1=NON=C1 | CCC1OS(=O)(=O)C1c1cnon1 | false | CCC1CC(C)(C)C1C1CCCC1 | O=S1(=O)OCC1c1cnon1 | 204.207 | 41.1228 | 0.2493 | 6 | 0 | 21 | 82.29 |
NC(=O)CC1C2CC(O)(C2)S1(=O)=O | NC(=O)CC1C2CC(O)(C2)S1(=O)=O | true | CC(C)CC1C2CC(C)(C2)C1(C)C | O=S1(=O)CC2CC1C2 | 205.235 | 44.193 | -1.2426 | 4 | 2 | 24 | 97.46 |
CN1N=C(C)C(=C)C1C1=CSC=C1 | C=C1C(C)=NN(C)C1c1ccsc1 | false | CC1CC(C)C(C2CCCC2)C1C | C=C1C=NNC1c1ccsc1 | 192.287 | 57.072 | 2.6667 | 3 | 0 | 25 | 15.6 |
CN1SC(=O)N2CC=CCNN=C12 | CN1SC(=O)N2CC=CCNN=C12 | true | CC1CC(C)C2CCCCCCC12 | O=C1SNC2=NNCC=CCN12 | 198.251 | 52.0337 | 0.4324 | 5 | 1 | 23 | 47.94 |
CCC(=C)ON1C(=N)N(C)SC1=O | C=C(CC)On1c(=O)sn(C)c1=N | false | CCC(C)CC1C(C)CC(C)C1C | N=c1[nH]sc(=O)[nH]1 | 201.251 | 49.4157 | 0.08007 | 6 | 1 | 24 | 60.01 |
CCNC1=C(SC=N1)C=C(C)CC | CCNc1ncsc1C=C(C)CC | false | CCCC1CCCC1CC(C)CC | c1cscn1 | 196.319 | 60.2197 | 3.3882 | 3 | 1 | 29 | 24.92 |
O=S1(=O)CC2OC3C(NC4CC24)C13 | O=S1(=O)CC2OC3C(NC4CC42)C31 | false | CC1(C)CC2CC3C(CC4CC42)C31 | O=S1(=O)CC2OC3C(NC4CC42)C31 | 201.247 | 45.0545 | -1.0889 | 4 | 1 | 24 | 55.4 |
O=S1(=O)N2NCCC2C=C1C1CO1 | O=S1(=O)C(C2CO2)=CC2CCNN21 | false | CC1(C)C2CCCC2CC1C1CC1 | O=S1(=O)C(C2CO2)=CC2CCNN21 | 202.235 | 44.9895 | -0.8086 | 4 | 1 | 23 | 61.94 |
NCC1N=CN(CC1C#C)C(N)=S | C#CC1CN(C(N)=S)C=NC1CN | false | CCC1CCC(C(C)C)CC1CC | C1=NCCCN1 | 196.279 | 57.1488 | -0.8494 | 3 | 2 | 25 | 67.64 |
N#CCCC1C2CC3=NSN=C3N12 | N#CCCC1C2Cc3nsnc3N12 | false | CCCCC1C2CC3CCCC3C12 | C1c2nsnc2N2CC12 | 192.247 | 48.515 | 0.95518 | 5 | 0 | 21 | 52.58 |
CNC1=C(N)C(=O)SN1NCC#C | C#CCNn1sc(=O)c(N)c1NC | false | CCCCC1CC(C)C(C)C1CC | O=c1cc[nH]s1 | 198.251 | 55.5988 | -0.2896 | 6 | 3 | 23 | 72.08 |
CCON=CC1=C(SN=N1)C1CN1 | CCON=Cc1nnsc1C1CN1 | false | CCCCCC1CCCC1C1CC1 | c1nnsc1C1CN1 | 198.251 | 49.8727 | 0.5528 | 6 | 1 | 23 | 69.31 |
CC1=C(C=CS1)N1N=CC(CN)=N1 | Cc1sccc1-n1ncc(CN)n1 | false | CCC1CCC(C2CCCC2C)C1 | c1cnn(-c2ccsc2)n1 | 194.263 | 51.8644 | 1.09592 | 5 | 1 | 23 | 56.73 |
CC#CCN1N=CC(Cl)=C1C(C)=C | C=C(C)c1c(Cl)cnn1CC#CC | false | CCCCC1CCC(C)C1C(C)C | c1cn[nH]c1 | 194.665 | 55.395 | 2.5929 | 2 | 0 | 24 | 17.82 |
CC(CO)C=CC=CS(=O)(=O)C=O | CC(C=CC=CS(=O)(=O)C=O)CO | false | CCC(C)CCCCC(C)(C)CC | 204.247 | 50.2001 | 0.2897 | 4 | 1 | 25 | 71.44 | |
CC1=C(CC(CC#C)C=O)SC=C1 | C#CCC(C=O)Cc1sccc1C | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 192.283 | 55.764 | 2.43742 | 2 | 0 | 25 | 17.07 |
C=C1CCC2=C(C=NS2)C2CC1N2 | C=C1CCc2sncc2C2CC1N2 | false | CC1CCC2CCCC2C2CC1C2 | C=C1CCc2sncc2C2CC1N2 | 192.287 | 53.8567 | 2.0485 | 3 | 1 | 25 | 24.92 |
OC1(CN=C2CNS(=O)(=O)N2)CC1 | O=S1(=O)NCC(=NCC2(O)CC2)N1 | false | CC1(C)CCC(CCC2(C)CC2)C1 | O=S1(=O)NCC(=NCC2CC2)N1 | 205.239 | 46.544 | -1.6526 | 4 | 3 | 24 | 90.79 |
CC1(C)C2OC1C1NC(=S)NC1=C2 | CC1(C)C2C=C3NC(=S)NC3C1O2 | false | CC1CC2CC3CC(C2C1)C3(C)C | S=C1NC2=CC3CC(O3)C2N1 | 196.275 | 53.1824 | 0.5238 | 2 | 2 | 25 | 33.29 |
CNC(CN)C12CC1ONS2(=O)=O | CNC(CN)C12CC1ONS2(=O)=O | true | CCC(CC)C12CC1CCC2(C)C | O=S1(=O)NOC2CC21 | 207.255 | 46.1786 | -2.0912 | 5 | 3 | 26 | 93.45 |
C1C2C3COC1(CN23)C1=CC=NS1 | c1cc(C23CC4C(CO2)N4C3)sn1 | false | C1CCC(C23CCC4C(C2)C4C3)C1 | c1cc(C23CC4C(CO2)N4C3)sn1 | 194.259 | 48.643 | 0.8251 | 4 | 0 | 23 | 25.13 |
O=CC=CC1=CS(=O)(=O)CCCO1 | O=CC=CC1=CS(=O)(=O)CCCO1 | true | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)C=COCCC1 | 202.231 | 47.6428 | 0.418 | 4 | 0 | 23 | 60.44 |
CC1C2=C(O)SC(C)=C2CC=C1C | CC1=CCc2c(C)sc(O)c2C1C | false | CC1CCC2C(C)CC(C)C2C1C | C1=CCc2cscc2C1 | 194.299 | 56.5968 | 3.36802 | 2 | 1 | 27 | 20.23 |
CCC1CN2CC3(O)C1C2S3(=O)=O | CCC1CN2CC3(O)C1C2S3(=O)=O | true | CCC1CC2CC3(C)C1C2C3(C)C | O=S1(=O)C2CN3CCC2C31 | 203.263 | 46.5016 | -0.5989 | 4 | 1 | 26 | 57.61 |
O=S1(=O)C2OCCC11OC2=NN=C1 | O=S1(=O)C2OCCC13C=NN=C2O3 | false | CC1(C)C2CCCC13CCCC2C3 | O=S1(=O)C2OCCC13C=NN=C2O3 | 202.191 | 43.0198 | -0.728 | 6 | 0 | 19 | 77.32 |
NC1C=CC(=O)N(C(N)=O)S1(=O)=O | NC(=O)N1C(=O)C=CC(N)S1(=O)=O | false | CC(C)C1C(C)CCC(C)C1(C)C | O=C1C=CCS(=O)(=O)N1 | 205.195 | 42.4646 | -1.9219 | 5 | 2 | 20 | 123.56 |
OC1=CC2=CC(Cl)=CN2C1=CC=O | O=CC=c1c(O)cc2cc(Cl)cn12 | false | CCCC1C(C)CC2CC(C)CC21 | C=c1ccc2cccn12 | 195.605 | 49.8188 | 0.9966 | 3 | 1 | 19 | 41.71 |
CC1=CC2C(C)(O)C(O)C1S2(=O)=O | CC1=CC2C(C)(O)C(O)C1S2(=O)=O | true | CC1CC2C(C)(C)C(C)C1C2(C)C | O=S1(=O)C2C=CC1CC2 | 204.247 | 46.8834 | -0.7762 | 4 | 2 | 25 | 74.6 |
CN1C2=NC=NCC=CC(S2)=C1N | CN1C2=NC=NCC=CC(=C1N)S2 | false | CC1C2CCCCCCC(C2)C1C | C1=CC2=CNC(=NC=NC1)S2 | 194.263 | 56.5014 | 0.7469 | 5 | 1 | 23 | 53.98 |
CC1C(N)C(C)(O)C2=C1C(N)=CS2 | CC1c2c(N)csc2C(C)(O)C1N | false | CC1CCC2C1C(C)C(C)C2(C)C | c1cc2c(s1)CCC2 | 198.291 | 54.6926 | 0.9822 | 4 | 3 | 27 | 72.27 |
CC1CC23NS(=O)(=O)NC2(C1)C3N | CC1CC23NS(=O)(=O)NC2(C1)C3N | true | CC1CC23CC(C)(C)CC2(C1)C3C | O=S1(=O)NC23CCCC2(C3)N1 | 203.267 | 47.0266 | -1.3276 | 3 | 3 | 26 | 84.22 |
O=CC1=CN=C(N2CCC2)S1(=O)=O | O=CC1=CN=C(N2CCC2)S1(=O)=O | true | CCC1CCC(C2CCC2)C1(C)C | O=S1(=O)C=CN=C1N1CCC1 | 200.219 | 46.6918 | -0.4832 | 5 | 0 | 21 | 66.81 |
CCC(N)C1=NSC=C1NC(C)C | CCC(N)c1nscc1NC(C)C | false | CCC(C)C1CCCC1CC(C)C | c1cnsc1 | 199.323 | 58.0921 | 2.3732 | 4 | 2 | 30 | 50.94 |
CCC(OC)(C#N)C1=NSC(=O)N1 | CCC(C#N)(OC)c1nsc(=O)[nH]1 | false | CCC(CC)(CC)C1CCC(C)C1 | O=c1[nH]cns1 | 199.235 | 47.3257 | 0.60668 | 5 | 1 | 22 | 78.77 |
ONC(=O)CN1C2CC(C2)NC1=S | O=C(CN1C(=S)NC2CC1C2)NO | false | CCC(C)CC1C(C)CC2CC1C2 | S=C1NC2CC(C2)N1 | 201.251 | 49.1789 | -0.7871 | 3 | 3 | 24 | 64.6 |
CC1C=NNCCN2SC1=CC2=O | CC1C=NNCCn2sc1cc2=O | false | CC1CC2CC1CCCCCC2C | O=c1cc2sn1CCNN=CC2 | 197.263 | 53.4887 | 0.6023 | 5 | 1 | 24 | 46.39 |
NC(C=O)=C(C#C)S(=O)(=O)NC=N | C#CC(=C(N)C=O)S(=O)(=O)NC=N | false | CCCC(C)(C)C(CC)C(C)CC | 201.207 | 46.9496 | -1.48473 | 5 | 3 | 20 | 113.11 | |
O=S1(=O)C=CC(=N1)C1CNC=NC1 | O=S1(=O)C=CC(C2CN=CNC2)=N1 | false | CC1(C)CCC(C2CCCCC2)C1 | O=S1(=O)C=CC(C2CN=CNC2)=N1 | 199.235 | 50.3465 | -0.4678 | 4 | 1 | 22 | 70.89 |
ONC1=C(CC#N)C(Cl)=CC(=O)N1 | N#CCc1c(Cl)cc(=O)[nH]c1NO | false | CCCC1C(C)CC(C)CC1CC | O=c1cccc[nH]1 | 199.597 | 46.7989 | 0.89548 | 4 | 3 | 19 | 88.91 |
ClC1=C(C#N)N(C=C1)C1=CC=NS1 | N#Cc1c(Cl)ccn1-c1ccns1 | false | CCC1C(C)CCC1C1CCCC1 | c1ccn(-c2ccns2)c1 | 209.661 | 51.166 | 2.45888 | 4 | 0 | 17 | 41.61 |
CN1CC#CCC2(CC2)NNC1=S | CN1CC#CCC2(CC2)NNC1=S | true | CC1CCCCC2(CCC1C)CC2 | S=C1NCC#CCC2(CC2)NN1 | 195.291 | 55.8574 | 0.237 | 2 | 2 | 26 | 27.3 |
CCN1C=C(C)CON(C=C)C1=S | C=CN1OCC(C)=CN(CC)C1=S | false | CCC1CCC(C)CC(CC)C1C | S=C1NC=CCON1 | 198.291 | 56.723 | 1.8877 | 2 | 0 | 27 | 15.71 |
NCCCCCOC1=CNC=C1Cl | NCCCCCOc1c[nH]cc1Cl | false | CCCCCCCC1CCCC1C | c1cc[nH]c1 | 202.685 | 54.2031 | 2.1759 | 2 | 2 | 28 | 51.04 |
ClC1=COC=C1OC(CC#C)C=O | C#CCC(C=O)Oc1cocc1Cl | false | CCCC(CC)CC1CCCC1C | c1ccoc1 | 198.605 | 47.648 | 1.9026 | 3 | 0 | 20 | 39.44 |
CS(=O)(=O)CON=CC1OC1C#C | C#CC1OC1C=NOCS(C)(=O)=O | false | CCC1CC1CCCCC(C)(C)C | C1CO1 | 203.219 | 46.7818 | -0.6085 | 5 | 0 | 22 | 68.26 |
O=C1CC2CCC3CN3N2C(=S)N1 | O=C1CC2CCC3CN3N2C(=S)N1 | true | CC1CC(C)C2C(CCC3CC32)C1 | O=C1CC2CCC3CN3N2C(=S)N1 | 197.263 | 50.7127 | -0.1452 | 3 | 1 | 24 | 35.35 |
CCC1=C(Cl)C(=N)C(OC)=CN=C1 | CCc1cncc(OC)c(=N)c1Cl | false | CCC1CCCC(CC)C(C)C1C | N=c1cccncc1 | 198.653 | 51.0317 | 1.78547 | 3 | 1 | 24 | 45.97 |
CC1N2C=NC(=N)C2C2=C1C=NS2 | CC1c2cnsc2C2C(=N)N=CN12 | false | CC1CCC2C(C)C3CCCC3C12 | N=C1N=CN2Cc3cnsc3C12 | 192.247 | 51.3277 | 1.57997 | 4 | 1 | 21 | 52.34 |
NCC(=C)C(NO)=NC1=CSC=N1 | C=C(CN)C(=Nc1cscn1)NO | false | CCC(C)C(CC)CC1CCCC1 | c1cscn1 | 198.251 | 52.3256 | 0.6668 | 5 | 3 | 23 | 83.53 |
CC1C(CC=C)C1(C)CS(N)(=O)=O | C=CCC1C(C)C1(C)CS(N)(=O)=O | false | CCCC1C(C)C1(C)CC(C)(C)C | C1CC1 | 203.307 | 53.5492 | 1.1232 | 2 | 1 | 30 | 60.16 |
C=C1OC2C(CC(C=O)S2(=O)=O)=C1 | C=C1C=C2CC(C=O)S(=O)(=O)C2O1 | false | CCC1CC2CC(C)CC2C1(C)C | C=C1C=C2CCS(=O)(=O)C2O1 | 200.215 | 45.4848 | 0.1688 | 4 | 0 | 21 | 60.44 |
NC1(CCC=CC1S(O)(=O)=O)C#C | C#CC1(N)CCC=CC1S(=O)(=O)O | false | CCC1(C)CCCCC1C(C)(C)C | C1=CCCCC1 | 201.247 | 49.462 | -0.0765 | 3 | 2 | 24 | 80.39 |
CNC(=S)NC1C(CO)CS1(=O)=O | CNC(=S)NC1C(CO)CS1(=O)=O | true | CCC(C)CC1C(CC)CC1(C)C | O=S1(=O)CCC1 | 224.307 | 52.944 | -1.5567 | 4 | 3 | 25 | 78.43 |
CC12CN(CCO1)C1=C(O2)SC=C1 | CC12CN(CCO1)c1ccsc1O2 | false | CC12CCCC(C1)C1CCCC1C2 | c1cc2c(s1)OC1CN2CCO1 | 197.259 | 51.517 | 1.6933 | 4 | 0 | 24 | 21.7 |
CC1C2CC3=C(NC4=C3SN=C4)N12 | CC1C2Cc3c([nH]c4cnsc34)N12 | false | CC1C2CC3C4CCCC4CC3C12 | c1nsc2c3c([nH]c12)N1CC1C3 | 191.259 | 53.4037 | 1.7576 | 3 | 1 | 22 | 31.69 |
CNC(C)C1=CSC(=C1)C1CNC1 | CNC(C)c1csc(C2CNC2)c1 | false | CCC(C)C1CCC(C2CCC2)C1 | c1csc(C2CNC2)c1 | 196.319 | 57.4044 | 1.7153 | 3 | 2 | 29 | 24.06 |
CC(CC(=C)N=CN)CS(N)(=O)=O | C=C(CC(C)CS(N)(=O)=O)N=CN | false | CCCC(C)CC(C)CC(C)(C)C | 205.283 | 53.5746 | -0.1982 | 3 | 2 | 28 | 98.54 | |
CC(C)N(C)N1CC(=O)NNC1=S | CC(C)N(C)N1CC(=O)NNC1=S | true | CC1CCC(C)C(C(C)C(C)C)C1 | O=C1CNC(=S)NN1 | 202.283 | 53.4814 | -0.5371 | 3 | 2 | 27 | 47.61 |
NC1(CC1NN=C1SC=NS1)C=C | C=CC1(N)CC1NN=c1scns1 | false | CCC1(C)CC1CCC1CCCC1 | c1nsc(=NNC2CC2)s1 | 214.319 | 54.2101 | 0.2657 | 6 | 2 | 23 | 63.3 |
C=C1C2N3C(CCC23C=O)S1(=O)=O | C=C1C2N3C(CCC23C=O)S1(=O)=O | true | CCC12CCC3C1C2C(C)C3(C)C | C=C1C2C3CCC(N32)S1(=O)=O | 199.231 | 45.5038 | -0.3297 | 4 | 0 | 22 | 54.22 |
O=C1NOC2CC3(CN3)S(=O)(=O)C12 | O=C1NOC2CC3(CN3)S(=O)(=O)C12 | true | CC1CCC2CC3(CC3)C(C)(C)C12 | O=C1NOC2CC3(CN3)S(=O)(=O)C12 | 204.207 | 41.0742 | -2.097 | 5 | 2 | 21 | 94.41 |
OC12CCC1CNC21CS(=O)(=O)C1 | O=S1(=O)CC2(C1)NCC1CCC12O | false | CC1(C)CC2(CCC3CCC32C)C1 | O=S1(=O)CC2(C1)NCC1CCC12 | 203.263 | 47.0613 | -1.1021 | 4 | 2 | 26 | 66.4 |
ClC1=CN2C(=O)CCCC2=NC1=O | O=C1CCCc2nc(=O)c(Cl)cn21 | false | CC1CC2CCCC(C)C2CC1C | O=C1CCCc2nc(=O)ccn21 | 198.609 | 47.0715 | 0.8732 | 4 | 0 | 20 | 51.96 |
O=CCC(=O)C1=CNC(=S)NCC1 | O=CCC(=O)C1=CNC(=S)NCC1 | true | CCCC(C)C1CCCC(C)CC1 | S=C1NC=CCCN1 | 198.247 | 52.1244 | -0.1038 | 3 | 2 | 23 | 58.2 |
OCC(C=C)S(=O)(=O)C1(CO1)C#C | C#CC1(S(=O)(=O)C(C=C)CO)CO1 | false | CCC(CC)C(C)(C)C1(CC)CC1 | C1CO1 | 202.231 | 47.5066 | -0.6922 | 4 | 1 | 23 | 66.9 |
O=CCC=NOCC1=CC(=O)SN1 | O=CCC=NOCc1cc(=O)s[nH]1 | false | CCCCCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 200.219 | 48.9017 | 0.5278 | 5 | 1 | 21 | 71.52 |
O=S(=O)(NCC1=NSC=N1)C1CC1 | O=S(=O)(NCc1ncsn1)C1CC1 | false | CC(C)(CCC1CCCC1)C1CC1 | O=S(=O)(NCc1ncsn1)C1CC1 | 219.291 | 48.6905 | 0.1199 | 5 | 1 | 22 | 71.95 |
CC1C2C(C(=N)N1O)S(=O)(=O)N2C | CC1C2C(C(=N)N1O)S(=O)(=O)N2C | true | CC1C(C)C2C(C)C(C)(C)C2C1C | N=C1NCC2NS(=O)(=O)C12 | 205.239 | 45.073 | -0.93063 | 4 | 2 | 24 | 84.7 |
ClC1=CNN=C1OC1=NCC2CN12 | Clc1c[nH]nc1OC1=NCC2CN12 | false | CC1CCCC1CC1CCC2CC12 | c1cc(OC2=NCC3CN23)n[nH]1 | 198.613 | 47.0217 | 0.4957 | 4 | 1 | 20 | 53.28 |
OCC=C(C=C)S(=O)(=O)C#CC=O | C=CC(=CCO)S(=O)(=O)C#CC=O | false | CCCCC(C)(C)C(CC)CCC | 200.215 | 48.1256 | -0.3768 | 4 | 1 | 21 | 71.44 | |
C=CC=C1OCC2=C1S(=O)(=O)N=C2 | C=CC=C1OCC2=C1S(=O)(=O)N=C2 | true | CCCC1CCC2CCC(C)(C)C12 | C=C1OCC2=C1S(=O)(=O)N=C2 | 197.215 | 48.6698 | 0.7548 | 3 | 0 | 20 | 55.73 |
CC12NS(=O)(=O)NC1C2OCCO | CC12NS(=O)(=O)NC1C2OCCO | true | CCCCC1C2CC(C)(C)CC12C | O=S1(=O)NC2CC2N1 | 208.239 | 44.21 | -2.0576 | 4 | 3 | 25 | 87.66 |
CCC1=CSN=C1CNN=CCN | CCc1csnc1CNN=CCN | false | CCCCCCC1CCCC1CC | c1cnsc1 | 198.295 | 55.8781 | 0.7396 | 5 | 2 | 27 | 63.3 |
C=C(C=CNC(=S)NC=O)C1CN1 | C=C(C=CNC(=S)NC=O)C1CN1 | true | CCCC(C)CCCC(C)C1CC1 | C1CN1 | 197.263 | 55.0041 | -0.3514 | 3 | 3 | 24 | 63.07 |
O=S1(=O)C2CN(C2)C2CCNC1C2 | O=S1(=O)C2CN(C2)C2CCNC1C2 | true | CC1(C)C2CCCC(C2)C2CC1C2 | O=S1(=O)C2CN(C2)C2CCNC1C2 | 202.279 | 49.0935 | -0.8229 | 4 | 1 | 27 | 49.41 |
CC1=CCON=CCS(=O)(=O)C1=O | CC1=CCON=CCS(=O)(=O)C1=O | true | CC1CCCCCCC(C)(C)C1C | O=C1C=CCON=CCS1(=O)=O | 203.219 | 46.9948 | -0.1099 | 5 | 0 | 22 | 72.8 |
CCC(C)C1=C(C)CONS1(=O)=O | CCC(C)C1=C(C)CONS1(=O)=O | true | CCC(C)C1C(C)CCCC1(C)C | O=S1(=O)C=CCON1 | 205.279 | 50.1625 | 1.1711 | 3 | 1 | 28 | 55.4 |
CC1C2CC=CC1C2CS(O)(=O)=O | CC1C2C=CCC1C2CS(=O)(=O)O | false | CC1C2CCCC1C2CC(C)(C)C | C1=CC2CC(C1)C2 | 202.275 | 49.8066 | 1.3324 | 2 | 1 | 27 | 54.37 |
CC1N(CC1=O)C1=C(Cl)C(N)=CS1 | CC1C(=O)CN1c1scc(N)c1Cl | false | CC1CCC(C2CC(C)C2C)C1C | O=C1CN(c2cccs2)C1 | 216.693 | 55.5564 | 1.7613 | 4 | 1 | 22 | 46.33 |
CONC(=O)CC1=CC(Cl)=CN1O | CONC(=O)Cc1cc(Cl)cn1O | false | CCCC(C)CC1CC(C)CC1C | c1cc[nH]c1 | 204.613 | 45.4822 | 0.5989 | 4 | 2 | 22 | 63.49 |
CC1=CSC2=C1C=CC(=O)C1CC21 | Cc1csc2c1C=CC(=O)C1CC21 | false | CC1CCC2C1CCC(C)C1CC12 | O=C1C=Cc2ccsc2C2CC12 | 190.267 | 53.945 | 2.75592 | 2 | 0 | 23 | 17.07 |
CC1C(N)C2NC2CC2=C1SC=C2 | CC1c2sccc2CC2NC2C1N | false | CC1C(C)C2CC2CC2CCCC21 | c1cc2c(s1)CCC1NC1C2 | 194.303 | 55.1251 | 1.0754 | 3 | 2 | 27 | 47.96 |
CON=C1C(CNS1(=O)=O)=C(C)C | CON=C1C(=C(C)C)CNS1(=O)=O | false | CCCC1C(C(C)C)CCC1(C)C | C=C1CNS(=O)(=O)C1=N | 204.251 | 49.7405 | 0.2157 | 4 | 1 | 25 | 67.76 |
CCOC1C(CC#C)CCS1(=O)=O | C#CCC1CCS(=O)(=O)C1OCC | false | CCCC1CCC(C)(C)C1CCC | O=S1(=O)CCCC1 | 202.275 | 50.7578 | 0.807 | 3 | 0 | 27 | 43.37 |
CC1=C(C=C2SC=NC2=C1Cl)C#N | Cc1c(C#N)cc2scnc2c1Cl | false | CCC1CC2CCCC2C(C)C1C | c1ccc2scnc2c1 | 208.673 | 54.082 | 3.1298 | 3 | 0 | 18 | 36.68 |
CC(O)C(=C)C1C(CO)N1C(N)=S | C=C(C(C)O)C1C(CO)N1C(N)=S | false | CCC1C(C(C)C)C1C(C)C(C)C | C1CN1 | 202.279 | 54.107 | -0.7879 | 3 | 3 | 27 | 69.49 |
NC1C=C(CC11CCN1)NC(N)=S | NC(=S)NC1=CC(N)C2(CCN2)C1 | false | CC(C)CC1CC(C)C2(CCC2)C1 | C1=CCC2(C1)CCN2 | 198.295 | 55.9472 | -0.8334 | 3 | 4 | 27 | 76.1 |
C=C1C2CC(CO2)S(=O)(=O)C1C#N | C=C1C2CC(CO2)S(=O)(=O)C1C#N | true | CCC1C(C)C2CCC(C2)C1(C)C | C=C1CS(=O)(=O)C2COC1C2 | 199.231 | 45.6058 | 0.02068 | 4 | 0 | 22 | 67.16 |
OC1=C(NN=C2CNC=N2)C=CS1 | Oc1sccc1NN=C1CNC=N1 | false | CC1CCCC1CCC1CCCC1 | C1=NC(=NNc2ccsc2)CN1 | 196.235 | 53.5362 | 0.8106 | 5 | 3 | 21 | 69.01 |
CC1CC2C3CN3C(=S)N2C1=NO | CC1CC2C3CN3C(=S)N2C1=NO | true | CCC1C(C)CC2C3CC3C(C)C12 | N=C1CCC2C3CN3C(=S)N12 | 197.263 | 51.7215 | 0.4672 | 3 | 1 | 24 | 38.84 |
CC12CN(O)C(=N)C1=CNS2(=O)=O | CC12CN(O)C(=N)C1=CNS2(=O)=O | true | CC1CC2(C)C(CCC2(C)C)C1C | N=C1NCC2C1=CNS2(=O)=O | 203.223 | 44.7627 | -0.75593 | 4 | 3 | 22 | 93.49 |
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