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=CSC(=O)N1C(=O)CCCN | Cc1csc(=O)n1C(=O)CCCN | false | CCCCC(C)C1C(C)CCC1C | O=c1[nH]ccs1 | 200.263 | 52.2309 | 0.59732 | 5 | 1 | 25 | 65.09 |
CNS(=O)(=O)CC1=CC2CCC1C2 | CNS(=O)(=O)CC1=CC2CCC1C2 | true | CCC(C)(C)CC1CC2CCC1C2 | C1=CC2CCC1C2 | 201.291 | 51.7605 | 0.8919 | 2 | 1 | 28 | 46.17 |
OS(=O)(=O)C1OCC2C=CC=C2O1 | O=S(=O)(O)C1OCC2C=CC=C2O1 | false | CC(C)(C)C1CCC2CCCC2C1 | C1=CC2COCOC2=C1 | 204.203 | 43.0866 | 0.2745 | 4 | 1 | 21 | 72.83 |
CC12C(O)C1NC(=S)NN=C2CO | CC12C(CO)=NNC(=S)NC1C2O | false | CCC1CCC(C)CC2C(C)C12C | S=C1NN=CC2CC2N1 | 201.251 | 51.292 | -1.4382 | 4 | 4 | 24 | 76.88 |
OS(=O)(=O)C1CC2CN(C2)CCO1 | O=S(=O)(O)C1CC2CN(CCO1)C2 | false | CC(C)(C)C1CCCC2CC(C2)C1 | C1CC2CN(CCO1)C2 | 207.251 | 45.8356 | -0.4476 | 4 | 1 | 26 | 66.84 |
OC1=CC(Cl)=C2OCOC3CC3N12 | Oc1cc(Cl)c2n1C1CC1OCO2 | false | CC1CC(C)C2C1CCCC1CC12 | c1cc2n(c1)C1CC1OCO2 | 201.609 | 45.1288 | 1.527 | 4 | 1 | 21 | 43.62 |
CC1CC2CC(OC=C1)S(=O)(=O)O2 | CC1C=COC2CC(C1)OS2(=O)=O | false | CC1CCCC2CC(C1)CC2(C)C | O=S1(=O)OC2CCC=COC1C2 | 204.247 | 46.2038 | 1.0013 | 4 | 0 | 25 | 52.6 |
COC=CC1=C(ONC=N)SC=C1 | COC=Cc1ccsc1ONC=N | false | CCCCC1CCCC1CCCC | c1ccsc1 | 198.247 | 52.9094 | 1.85567 | 4 | 2 | 23 | 54.34 |
CC1CC(C#N)C(=NO)S(=O)(=O)C1 | CC1CC(C#N)C(=NO)S(=O)(=O)C1 | true | CCC1CC(C)CC(C)(C)C1CC | N=C1CCCCS1(=O)=O | 202.235 | 45.8923 | 0.36848 | 5 | 1 | 23 | 90.52 |
CC1(CC2=C(N1)SC(O)=C2)C1CO1 | CC1(C2CO2)Cc2cc(O)sc2N1 | false | CC1CC2CC(C)(C3CC3)CC2C1 | c1cc2c(s1)NC(C1CO1)C2 | 197.259 | 51.4555 | 1.5792 | 4 | 2 | 24 | 44.79 |
CCC1=CNC(N(C)CC=O)=C1Cl | CCc1c[nH]c(N(C)CC=O)c1Cl | false | CCCC(C)C1CCC(CC)C1C | c1cc[nH]c1 | 200.669 | 54.5147 | 1.8656 | 2 | 1 | 26 | 36.1 |
NC1=CSN(C(=O)C(O)C=C)C1=O | C=CC(O)C(=O)n1scc(N)c1=O | false | CCC(C)C(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 200.219 | 49.8217 | -0.3209 | 6 | 2 | 21 | 85.32 |
CN(C=N)C(CS(O)(=O)=O)C(C)=C | C=C(C)C(CS(=O)(=O)O)N(C)C=N | false | CCC(C)C(CC(C)(C)C)C(C)C | 206.267 | 51.5643 | 0.35777 | 3 | 2 | 27 | 81.46 | |
CC1C2CCC3N(N)S(=O)(=O)OC123 | CC1C2CCC3N(N)S(=O)(=O)OC123 | true | CC1C2CCC3C(C)C23CC1(C)C | O=S1(=O)NC2CCC3CC32O1 | 204.251 | 44.4382 | -0.3958 | 4 | 1 | 25 | 72.63 |
O=S1(=O)CC23CC=C(O2)C=CC1O3 | O=S1(=O)CC23CC=C(C=CC1O2)O3 | false | CC1(C)CC23CCC(CCC1C2)C3 | O=S1(=O)CC23CC=C(C=CC1O2)O3 | 200.215 | 44.3158 | 0.3278 | 4 | 0 | 21 | 52.6 |
CCC12NS(=O)(=O)C(O)C1C2OC | CCC12NS(=O)(=O)C(O)C1C2OC | true | CCC1C2C(C)C(C)(C)CC12CC | O=S1(=O)CC2CC2N1 | 207.251 | 45.3713 | -0.9686 | 4 | 2 | 26 | 75.63 |
NN=C1CC2C(N2C=O)S(=O)(=O)O1 | NN=C1CC2C(N2C=O)S(=O)(=O)O1 | true | CCC1CC2C(CC)C2C(C)(C)C1 | N=C1CC2NC2S(=O)(=O)O1 | 205.195 | 41.7232 | -1.8246 | 6 | 1 | 20 | 101.83 |
ONS(=O)(=O)C=C1CCN(O)C=N1 | O=S(=O)(C=C1CCN(O)C=N1)NO | false | CCC(C)(C)CC1CCC(C)CC1 | C=C1CCNC=N1 | 207.211 | 43.5265 | -0.7404 | 6 | 3 | 22 | 102.23 |
CC1(CO)CC2(C)CN(O)C(=S)N12 | CC1(CO)CC2(C)CN(O)C(=S)N12 | true | CCC1(C)CC2(C)CC(C)C(C)C12 | S=C1NCC2CCN12 | 202.279 | 51.4423 | 0.1915 | 3 | 2 | 27 | 46.94 |
CN1NC2CCC2C2(C)CN2C1=S | CN1NC2CCC2C2(C)CN2C1=S | true | CC1CC2CCC2C2(C)CC2C1C | S=C1NNC2CCC2C2CN12 | 197.307 | 55.1197 | 0.5742 | 2 | 1 | 28 | 18.28 |
CN1C(=O)SN=C1CCC(=C)C=O | C=C(C=O)CCc1nsc(=O)n1C | false | CCC(C)CCC1CCC(C)C1C | O=c1[nH]cns1 | 198.247 | 50.88 | 0.5295 | 5 | 0 | 23 | 51.96 |
CC1=NNC2(COS(=O)(=O)C2N)C1 | CC1=NNC2(COS(=O)(=O)C2N)C1 | true | CC1CCC2(CCC(C)(C)C2C)C1 | O=S1(=O)CC2(CC=NN2)CO1 | 205.239 | 46.4399 | -1.2608 | 6 | 2 | 24 | 93.78 |
CCN1OCCNC(=O)CS1(=O)=O | CCN1OCCNC(=O)CS1(=O)=O | true | CCC1CCCCC(C)CC1(C)C | O=C1CS(=O)(=O)NOCCN1 | 208.239 | 45.1285 | -1.3005 | 4 | 1 | 25 | 75.71 |
NCC=CNS(=O)(=O)C1=CC=NO1 | NCC=CNS(=O)(=O)c1ccno1 | false | CCCCCC(C)(C)C1CCCC1 | c1cnoc1 | 203.223 | 45.0189 | -0.5747 | 5 | 2 | 22 | 98.22 |
CN1CC=C(N(N)C1=S)C(C)=NO | CC(=NO)C1=CCN(C)C(=S)N1N | false | CCC(C)C1CCC(C)C(C)C1C | S=C1NC=CCN1 | 200.267 | 54.2329 | 0.1264 | 4 | 2 | 25 | 65.09 |
CC(CC=NN)=NOS(=O)(=O)C=C | C=CS(=O)(=O)ON=C(C)CC=NN | false | CCCCC(C)CCC(C)(C)CC | 205.239 | 50.6072 | 0.1868 | 6 | 1 | 24 | 94.11 | |
OC1C2CS(=O)(=O)NC3CNC1C23 | O=S1(=O)CC2C(O)C3NCC(N1)C23 | false | CC1C2CCC3CC(C)(C)CC1C32 | O=S1(=O)CC2CC3NCC(N1)C23 | 204.251 | 45.488 | -2.1333 | 4 | 3 | 25 | 78.43 |
NS(=O)(=O)CC(=C)CC(O)C1CC1 | C=C(CC(O)C1CC1)CS(N)(=O)=O | false | CC(CC(C)C1CC1)CC(C)(C)C | C1CC1 | 205.279 | 50.462 | -0.0079 | 3 | 2 | 28 | 80.39 |
NC(=O)C1OCC2=C(C=CS2)C=C1 | NC(=O)C1C=Cc2ccsc2CO1 | false | CC(C)C1CCC2CCCC2CC1 | C1=Cc2ccsc2COC1 | 195.243 | 51.1244 | 1.1454 | 3 | 1 | 22 | 52.32 |
NC(=S)N1CCOC(CC2CN2)=N1 | NC(=S)N1CCOC(CC2CN2)=N1 | true | CC(C)C1CCCC(CC2CC2)C1 | C1COC(CC2CN2)=NN1 | 200.267 | 53.2861 | -0.7624 | 4 | 2 | 25 | 72.79 |
C1C2C3OCCN1C1=C(SN=C1)C23 | c1nsc2c1N1CCOC3C(C1)C23 | false | C1CC2C3CCCC4C(C3)C4C2C1 | c1nsc2c1N1CCOC3C(C1)C23 | 194.259 | 50.298 | 1.0753 | 4 | 0 | 23 | 25.36 |
CNC1=CC2=C(N1N)C(Cl)=C(C)S2 | CNc1cc2sc(C)c(Cl)c2n1N | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2sccc2[nH]1 | 215.709 | 59.2591 | 2.42012 | 4 | 2 | 23 | 42.98 |
CC=CN=C1CN=C2SC=CN2N1 | CC=CN=C1CN=C2SC=CN2N1 | true | CCCCC1CCC2CCCC2C1 | N=C1CN=C2SC=CN2N1 | 194.263 | 56.2567 | 1.3127 | 4 | 1 | 23 | 39.99 |
CC(O)C(C)CCN1C=CSC1=O | CC(O)C(C)CCn1ccsc1=O | false | CC(C)C(C)CCC1CCCC1C | O=c1[nH]ccs1 | 201.291 | 54.0408 | 1.3168 | 4 | 1 | 28 | 42.23 |
OCC1=NC2=C(CCO2)NC(=S)N1 | OCC1=NC2=C(CCO2)NC(=S)N1 | true | CCC1CC(C)CC2CCCC2C1 | S=C1NC=NC2=C(CCO2)N1 | 199.235 | 50.9852 | -0.5557 | 4 | 3 | 22 | 65.88 |
CC1=CC2=C(S1)N=CN2C=NC=O | Cc1cc2c(ncn2C=NC=O)s1 | false | CCCCC1CCC2CC(C)CC12 | c1nc2sccc2[nH]1 | 193.231 | 52.301 | 1.43902 | 4 | 0 | 20 | 47.25 |
CC1NC(=S)NN=C1OC(=C)CO | C=C(CO)OC1=NNC(=S)NC1C | false | CCC(C)CC1CCC(C)CC1C | S=C1NCC=NN1 | 201.251 | 53.0772 | -0.3113 | 4 | 3 | 24 | 65.88 |
NC(=N)N1CC2=NSC=C2C1C#N | N#CC1c2csnc2CN1C(=N)N | false | CCC1C(C(C)C)CC2CCCC21 | c1snc2c1CNC2 | 193.235 | 47.9251 | 0.41685 | 4 | 2 | 20 | 89.79 |
OCCC(=C)COC1CNS1(=O)=O | C=C(CCO)COC1CNS1(=O)=O | false | CCCC(C)CCC1CCC1(C)C | O=S1(=O)CCN1 | 207.251 | 47.5053 | -0.7993 | 4 | 2 | 26 | 75.63 |
OCC1=C(NC(=O)S1)C(=O)NC=C | C=CNC(=O)c1[nH]c(=O)sc1CO | false | CCCC(C)C1CC(C)CC1CC | O=c1[nH]ccs1 | 200.219 | 48.5257 | -0.198 | 4 | 3 | 21 | 82.19 |
CN1CC=NN(C2CC2CN)C1=S | CN1CC=NN(C2CC2CN)C1=S | true | CCC1CC1C1CCCC(C)C1C | S=C1NCC=NN1C1CC1 | 198.295 | 56.5084 | -0.1483 | 3 | 1 | 27 | 44.86 |
C1CC2=CC3=C(OCC2N1)SN=N3 | C1=C2CCNC2COc2snnc21 | false | C1CC2CCC3CCCC3CC2C1 | C1=C2CCNC2COc2snnc21 | 195.247 | 49.7887 | 0.6758 | 5 | 1 | 22 | 47.04 |
CS(=O)(=O)N=C1N=CON=C1C#C | C#Cc1nocnc1=NS(C)(=O)=O | false | CCC1CCCCC1CC(C)(C)C | N=c1cnocn1 | 199.191 | 42.6398 | -1.0888 | 5 | 0 | 18 | 85.42 |
NN=C1C=C(Cl)C(C=C)=CC=C1N | C=Cc1ccc(N)c(=NN)cc1Cl | false | CCC1CCC(C)C(CC)CC1C | N=c1cccccc1 | 195.653 | 55.7058 | 1.3396 | 3 | 2 | 23 | 64.4 |
CC=CC1=CN=CN1C1=CSC=C1 | CC=Cc1cncn1-c1ccsc1 | false | CCCC1CCCC1C1CCCC1 | c1cn(-c2ccsc2)cn1 | 190.271 | 56.149 | 2.9669 | 3 | 0 | 23 | 17.82 |
CC(O)CC1=C(C)S(=O)(=O)CC1=C | C=C1CS(=O)(=O)C(C)=C1CC(C)O | false | CC(C)CC1C(C)CC(C)(C)C1C | C=C1C=CS(=O)(=O)C1 | 202.275 | 51.9246 | 1.0159 | 3 | 1 | 27 | 54.37 |
CON1C(=S)NC2CC(C=C)N=C12 | C=CC1CC2NC(=S)N(OC)C2=N1 | false | CCC1CC2CC(C)C(CC)C2C1 | S=C1NC2=NCCC2N1 | 197.263 | 54.4067 | 0.4633 | 3 | 1 | 24 | 36.86 |
CC1OCC1ON=C1NC=C(O)S1 | CC1OCC1ON=c1[nH]cc(O)s1 | false | CC1CCC(CCC2CCC2C)C1 | c1csc(=NOC2COC2)[nH]1 | 202.235 | 46.1845 | 0.4014 | 5 | 2 | 23 | 66.84 |
CCC1(O)C2CC(O)(C1=C)S2(=O)=O | C=C1C(O)(CC)C2CC1(O)S2(=O)=O | false | CCC1(C)C2CC(C)(C1C)C2(C)C | C=C1CC2CC1S2(=O)=O | 204.247 | 46.6554 | -0.427 | 4 | 2 | 25 | 74.6 |
NC1=C2C(OC=CC2(N)C#C)=NS1 | C#CC1(N)C=COc2nsc(N)c21 | false | CCC1(C)CCCC2CCC(C)C21 | C1=COc2nscc2C1 | 193.231 | 50.9928 | 0.4186 | 5 | 2 | 20 | 74.16 |
CCCOC1=C(Cl)C(=NS1)N1CC1 | CCCOc1snc(N2CC2)c1Cl | false | CCCCC1CCC(C2CC2)C1C | c1cc(N2CC2)ns1 | 218.709 | 55.123 | 2.4053 | 4 | 0 | 24 | 25.13 |
CC1=C2C3OC(C2S(=O)(=O)C1)C3=O | CC1=C2C3OC(C3=O)C2S(=O)(=O)C1 | false | CC1CC(C)(C)C2C3CC(C3C)C12 | O=C1C2OC1C1C2=CCS1(=O)=O | 200.215 | 43.9428 | -0.55 | 4 | 0 | 21 | 60.44 |
CN1C2CC2CC1=NC1=CSC=N1 | CN1C(=Nc2cscn2)CC2CC21 | false | CC1C(CC2CCCC2)CC2CC21 | c1nc(N=C2CC3CC3N2)cs1 | 193.275 | 53.484 | 1.8971 | 3 | 0 | 24 | 28.49 |
CCC1=C(CC(C)(C)NC)C=CS1 | CCc1sccc1CC(C)(C)NC | false | CCC1CCCC1CC(C)(C)CC | c1ccsc1 | 197.347 | 60.5397 | 2.851 | 2 | 1 | 32 | 12.03 |
CCC=C(C)OC1=CSN=C1CN | CCC=C(C)Oc1csnc1CN | false | CCCC(C)CC1CCCC1CC | c1cnsc1 | 198.291 | 54.6814 | 2.2944 | 4 | 1 | 27 | 48.14 |
CS(=O)(=O)C(C=C)C1=NCC2CN12 | C=CC(C1=NCC2CN12)S(C)(=O)=O | false | CCC(C1CCC2CC21)C(C)(C)C | C1=NCC2CN12 | 200.263 | 51.6248 | -0.3181 | 4 | 0 | 25 | 49.51 |
CC(OS(C)(=O)=O)C(N)C(N)C#C | C#CC(N)C(N)C(C)OS(C)(=O)=O | false | CCC(C)C(C)C(C)CC(C)(C)C | 206.267 | 50.1746 | -1.3611 | 5 | 2 | 27 | 95.41 | |
CNC(CC1CC1)C(O)S(O)(=O)=O | CNC(CC1CC1)C(O)S(=O)(=O)O | false | CCC(CC1CC1)C(C)C(C)(C)C | C1CC1 | 209.267 | 47.7441 | -0.4193 | 4 | 3 | 28 | 86.63 |
CCCC1OC2CNC(=S)NCC12 | CCCC1OC2CNC(=S)NCC12 | true | CCCC1CC2CCC(C)CCC12 | S=C1NCC2COC2CN1 | 200.307 | 55.6624 | 0.6478 | 2 | 2 | 29 | 33.29 |
CC#CC(OC(=C)S(N)(=O)=O)=NO | C=C(OC(C#CC)=NO)S(N)(=O)=O | false | CCCC(CC)CC(C)C(C)(C)C | 204.207 | 46.0037 | -0.4263 | 5 | 2 | 21 | 101.98 | |
CC1=NN=C2C=NSN2C1=CC=O | CC1=NN=C2C=NSN2C1=CC=O | true | CCCC1C(C)CCC2CCCC21 | C=C1C=NN=C2C=NSN12 | 194.219 | 52.613 | 0.8068 | 6 | 0 | 19 | 57.39 |
OC1CCS(=O)(=O)N2C=CCN2C1 | O=S1(=O)CCC(O)CN2CC=CN21 | false | CC1CCC(C)(C)C2CCCC2C1 | O=S1(=O)CCCCN2CC=CN21 | 204.251 | 46.9626 | -0.8729 | 4 | 1 | 25 | 60.85 |
COC(=C)C(NS(=O)(=O)C=O)C#C | C#CC(NS(=O)(=O)C=O)C(=C)OC | false | CCC(C)C(CC)CC(C)(C)CC | 203.219 | 47.576 | -0.7421 | 4 | 1 | 22 | 72.47 | |
OC(C1=CSN=N1)C12CC(C1)C=C2 | OC(c1csnn1)C12C=CC(C1)C2 | false | CC(C1CCCC1)C12CCC(C1)C2 | C1=CC2(Cc3csnn3)CC1C2 | 194.259 | 49.1658 | 1.5377 | 4 | 1 | 23 | 46.01 |
S=C1NCC2CCC2C(NN1)C#N | N#CC1NNC(=S)NCC2CCC21 | false | CCC1CCC(C)CCC2CCC12 | S=C1NCC2CCC2CNN1 | 196.279 | 52.4871 | -0.11292 | 3 | 3 | 25 | 59.88 |
N#CC1C2CN1C1=CSC=C1C=C2 | N#CC1C2C=Cc3cscc3N1C2 | false | CCC1C2CCC3CCCC3C1C2 | C1=CC2CN(C2)c2cscc21 | 188.255 | 53.59 | 2.10328 | 3 | 0 | 21 | 27.03 |
CC1=C(NC=N)C(=CS1)C(=O)NN | Cc1scc(C(=O)NN)c1NC=N | false | CCCC1C(C)CCC1C(C)CC | c1ccsc1 | 198.251 | 53.116 | 0.67899 | 4 | 4 | 23 | 91 |
CNC(NC=C)=NC1=CC(O)=CS1 | C=CNC(=Nc1cc(O)cs1)NC | false | CCCC(CC)CC1CCC(C)C1 | c1ccsc1 | 197.263 | 55.4712 | 1.3937 | 3 | 3 | 24 | 56.65 |
CC=CC(N)C#CC1=NN=C(C)S1 | CC=CC(N)C#Cc1nnc(C)s1 | false | CCCC(C)CCC1CCC(C)C1 | c1nncs1 | 193.275 | 54.3134 | 1.10142 | 4 | 1 | 24 | 51.8 |
CC(=NO)C1=C(C)CS(=O)(=O)N1O | CC(=NO)C1=C(C)CS(=O)(=O)N1O | true | CCC(C)C1C(C)CC(C)(C)C1C | O=S1(=O)CC=CN1 | 206.223 | 45.0078 | 0.1451 | 5 | 2 | 23 | 90.2 |
CC(ONS(=O)(=O)C(N)CN)C=C | C=CC(C)ONS(=O)(=O)C(N)CN | false | CCC(C)CCC(C)(C)C(C)CC | 209.271 | 49.8293 | -1.3446 | 5 | 3 | 28 | 107.44 | |
NC(=O)N(NC1CC=CC1)C(N)=S | NC(=O)N(NC1CC=CC1)C(N)=S | true | CC(C)C(CC1CCCC1)C(C)C | C1=CCCC1 | 200.267 | 53.5055 | -0.1661 | 3 | 3 | 25 | 84.38 |
CCCNC1=NC(N)=C(Cl)C(=O)O1 | CCCNc1nc(N)c(Cl)c(=O)o1 | false | CCCCC1CC(C)C(C)C(C)C1 | O=c1ccnco1 | 203.629 | 50.9761 | 1.0923 | 5 | 2 | 23 | 81.15 |
OC1C2CC1C1=CC(SN1)=NNC2 | OC1C2CNN=C3C=C(NS3)C1C2 | false | CC1C2CCCC3CCC(C3)C1C2 | C1=C2NSC1=NNCC1CC2C1 | 197.263 | 51.8512 | 0.0354 | 5 | 3 | 24 | 56.65 |
NC1=NSC2=C1CC1NCC(=O)C21 | Nc1nsc2c1CC1NCC(=O)C21 | false | CC1CCC2C1CC1CCC(C)C12 | O=C1CNC2Cc3cnsc3C12 | 195.247 | 49.7691 | -0.0941 | 5 | 2 | 22 | 68.01 |
CON=C(C)C1C2CCNC(=S)N12 | CON=C(C)C1C2CCNC(=S)N21 | false | CCCC(C)C1C2CCCC(C)C21 | S=C1NCCC2CN12 | 199.279 | 54.7507 | 0.3397 | 3 | 1 | 26 | 36.63 |
CC1C=CC2(CS(=O)(=O)NN2)C=C1 | CC1C=CC2(C=C1)CS(=O)(=O)NN2 | false | CC1CCC2(CC1)CCC(C)(C)C2 | O=S1(=O)CC2(C=CCC=C2)NN1 | 200.263 | 50.2332 | -0.0751 | 3 | 2 | 25 | 58.2 |
CNC1=C2N(N)C(C)=CN2C(=O)S1 | CNc1sc(=O)n2cc(C)n(N)c12 | false | CCC1CC(C)C2CC(C)C(C)C12 | O=c1scc2[nH]ccn12 | 198.251 | 53.9681 | 0.22642 | 6 | 2 | 23 | 64.46 |
CC1=C(Cl)C(NCCCCO)=CO1 | Cc1occ(NCCCCO)c1Cl | false | CCCCCCC1CCC(C)C1C | c1ccoc1 | 203.669 | 53.2645 | 2.42582 | 3 | 2 | 27 | 45.4 |
C=CC1=CC2C3CC2S(=O)(=O)C3C1 | C=CC1=CC2C3CC2S(=O)(=O)C3C1 | true | CCC1CC2C3CC2C(C)(C)C3C1 | O=S1(=O)C2CC3C2C=CCC31 | 196.271 | 50.9898 | 1.3042 | 2 | 0 | 25 | 34.14 |
CC(CC=CS(=O)(=O)CCO)C#N | CC(C#N)CC=CS(=O)(=O)CCO | false | CCCC(C)(C)CCCC(C)CC | 203.263 | 49.4066 | 0.45698 | 4 | 1 | 26 | 78.16 | |
CNN1N=C(CC(C)C#C)SC1=O | C#CC(C)Cc1nn(NC)c(=O)s1 | false | CCC(C)CC1CC(C)C(CC)C1 | O=c1[nH]ncs1 | 197.263 | 53.3597 | 0.2899 | 5 | 1 | 24 | 46.92 |
CC(O)C1OC2(C)C1CNS2(=O)=O | CC(O)C1OC2(C)C1CNS2(=O)=O | true | CC(C)C1CC2(C)C1CCC2(C)C | O=S1(=O)NCC2COC21 | 207.251 | 45.3713 | -0.9686 | 4 | 2 | 26 | 75.63 |
CNN1SC(=CC1=N)C(=O)C#CC | CC#CC(=O)c1cc(=N)n(NC)s1 | false | CCCC(C)C1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 195.247 | 51.2289 | 0.40837 | 5 | 2 | 22 | 57.88 |
C=CC(=O)C1NC(=O)CNS1(=O)=O | C=CC(=O)C1NC(=O)CNS1(=O)=O | true | CCC(C)C1CC(C)CCC1(C)C | O=C1CNS(=O)(=O)CN1 | 204.207 | 44.0572 | -1.8832 | 4 | 2 | 21 | 92.34 |
N=CNN=CS(=O)(=O)C=CCC#N | N#CCC=CS(=O)(=O)C=NNC=N | false | CCCCCC(C)(C)CCCCC | 200.223 | 48.7012 | -0.03145 | 5 | 2 | 21 | 106.17 | |
O=S1(=O)NC2CNC2C2=NNCC12 | O=S1(=O)NC2CNC2C2=NNCC21 | false | CC1(C)CC2CCC2C2CCCC21 | O=S1(=O)NC2CNC2C2=NNCC21 | 202.239 | 46.8599 | -2.4124 | 5 | 3 | 23 | 82.59 |
OCC1=C(C=CC1)N1SN=CC1=N | N=c1cnsn1C1=C(CO)CC=C1 | false | CCC1CCCC1C1CCCC1C | N=c1cnsn1C1=CCC=C1 | 195.247 | 50.0175 | 0.58737 | 5 | 2 | 22 | 61.9 |
CCC1=NCC(NC(=S)N1)C1CC1 | CCC1=NCC(C2CC2)NC(=S)N1 | false | CCC1CCC(C2CC2)CC(C)C1 | S=C1NC=NCC(C2CC2)N1 | 197.307 | 57.9744 | 1.0512 | 2 | 2 | 28 | 36.42 |
ClC1=CC2=C(CO2)N=C1C=CC=C | C=CC=Cc1nc2c(cc1Cl)OC2 | false | CCCCC1CC2CCC2CC1C | c1cnc2c(c1)OC2 | 193.633 | 52.81 | 2.8266 | 2 | 0 | 21 | 22.12 |
CC1CC2C=CS(=O)(=O)C12C(C)=O | CC(=O)C12C(C)CC1C=CS2(=O)=O | false | CC(C)C12C(C)CC1CCC2(C)C | O=S1(=O)C=CC2CCC21 | 200.259 | 48.7428 | 0.9123 | 3 | 0 | 25 | 51.21 |
OC1C2OC=CC2(NS1(=O)=O)C#C | C#CC12C=COC1C(O)S(=O)(=O)N2 | false | CCC12CCCC1C(C)C(C)(C)C2 | O=S1(=O)CC2OC=CC2N1 | 201.203 | 43.6393 | -1.4777 | 4 | 2 | 20 | 75.63 |
CC(=O)C12CC(O1)C=CS(=O)(=O)C2 | CC(=O)C12CC(C=CS(=O)(=O)C1)O2 | false | CC(C)C12CC(CCC(C)(C)C1)C2 | O=S1(=O)C=CC2CC(C1)O2 | 202.231 | 45.8288 | 0.0452 | 4 | 0 | 23 | 60.44 |
C=CN1C=C(SC1=NCC#C)C#N | C#CCN=c1sc(C#N)cn1C=C | false | CCCCC1CC(CC)CC1CC | N=c1[nH]ccs1 | 189.243 | 52.674 | 1.05568 | 4 | 0 | 20 | 41.08 |
CC#CC1(C)C=CNS(=O)(=O)N1N | CC#CC1(C)C=CNS(=O)(=O)N1N | true | CCCC1(C)CCCC(C)(C)C1C | O=S1(=O)NC=CCN1 | 201.251 | 49.0769 | -0.6942 | 3 | 2 | 24 | 75.43 |
OC12C3C4CC1S(=O)(=O)C4C2C3=O | O=C1C2C3CC4C2(O)C1C3S4(=O)=O | false | CC1C2C3CC4C(C)(C)C3C1C24C | O=C1C2C3CC4C2C1C3S4(=O)=O | 200.215 | 41.5396 | -1.2683 | 4 | 1 | 21 | 71.44 |
CCC#CC=CC=CNC(=S)NN | CCC#CC=CC=CNC(=S)NN | true | CCCCCCCCCC(C)CC | 195.291 | 59.4038 | 0.8075 | 2 | 3 | 26 | 50.08 | |
COC=CCC1=C(Cl)C=C(S1)C=C | C=Cc1cc(Cl)c(CC=COC)s1 | false | CCCCCC1CC(CC)CC1C | c1ccsc1 | 214.717 | 59.273 | 3.7471 | 2 | 0 | 24 | 9.23 |
COCC12N=C3SN=CN3C1C2C | COCC12N=C3SN=CN3C1C2C | true | CCCC12CC3CCCC3C1C2C | C1=NSC2=NC3CC3N12 | 197.263 | 52.916 | 0.7516 | 5 | 0 | 24 | 37.19 |
COS(=O)(=O)NC(=C)C(N)C1CN1 | C=C(NS(=O)(=O)OC)C(N)C1CN1 | false | CCC(C)(C)CC(C)C(C)C1CC1 | C1CN1 | 207.255 | 47.9706 | -1.72 | 5 | 3 | 26 | 103.36 |
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