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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1CNS(=O)(=O)C1=C(C)C=O | CNC1CNS(=O)(=O)C1=C(C)C=O | true | CCC(C)C1C(CC)CCC1(C)C | C=C1CCNS1(=O)=O | 204.251 | 48.5342 | -1.0197 | 4 | 2 | 25 | 75.27 |
O=C1C=CN2C1C21CNC(=S)NC1 | O=C1C=CN2C1C21CNC(=S)NC1 | true | CC1CCC2(CC1)C1CCC(C)C12 | O=C1C=CN2C1C21CNC(=S)NC1 | 195.247 | 51.1084 | -1.0165 | 3 | 2 | 22 | 44.14 |
CC1C2CC1C1CC3C2C3S1(=O)=O | CC1C2CC1C1CC3C2C3S1(=O)=O | true | CC1C2CC1C1CC3C2C3C1(C)C | O=S1(=O)C2CC3C(C4CC2C4)C31 | 198.287 | 48.8538 | 1.0739 | 2 | 0 | 27 | 34.14 |
CCC1C2C1(OCS2(=O)=O)C(C)C | CCC1C2C1(C(C)C)OCS2(=O)=O | false | CCC1C2C(C)(C)CCC12C(C)C | O=S1(=O)COC2CC21 | 204.291 | 50.0098 | 1.1921 | 3 | 0 | 29 | 43.37 |
C=CC(C#N)C(=C)OS(=O)(=O)C=C | C=CC(C#N)C(=C)OS(=O)(=O)C=C | true | CCC(CC)C(C)CC(C)(C)CC | 199.231 | 48.6418 | 1.31578 | 4 | 0 | 22 | 67.16 | |
C=C1OC2(C=NNC2S1(=O)=O)C#N | C=C1OC2(C#N)C=NNC2S1(=O)=O | false | CCC12CCCC1C(C)(C)C(C)C2 | C=C1OC2C=NNC2S1(=O)=O | 199.191 | 42.9045 | -0.91992 | 6 | 1 | 18 | 91.55 |
CC(=C)C1=NC2=NOC=C(Cl)C2=N1 | C=C(C)c1nc2nocc(Cl)c-2n1 | false | CC(C)C1CC2CCCC(C)C2C1 | c1nc2cconc-2n1 | 195.609 | 48.433 | 2.2559 | 4 | 0 | 19 | 51.81 |
COCC1CCN2C(SC=C12)=NO | COCC1CCn2c1csc2=NO | false | CCCC1CCC2C(CC)CCC12 | N=c1scc2n1CCC2 | 200.263 | 48.8925 | 0.9732 | 5 | 1 | 25 | 46.75 |
CCC1OC(=COC=C1)S(O)(=O)=O | CCC1C=COC=C(S(=O)(=O)O)O1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=COC=COC1 | 206.219 | 45.0206 | 1.0122 | 4 | 1 | 23 | 72.83 |
CN(C)C1=CC(Cl)=CN1OCC#N | CN(C)c1cc(Cl)cn1OCC#N | false | CCCCC1CC(C)CC1C(C)C | c1cc[nH]c1 | 199.641 | 50.829 | 1.15968 | 4 | 0 | 23 | 41.19 |
CC1NC(CNC1C#N)S(C)(=O)=O | CC1NC(S(C)(=O)=O)CNC1C#N | false | CCC1CCC(C(C)(C)C)CC1C | C1CNCCN1 | 203.267 | 48.6332 | -1.16942 | 5 | 2 | 26 | 81.99 |
CC(O)CC(N)(CO)C1=CSC=C1 | CC(O)CC(N)(CO)c1ccsc1 | false | CCC(C)(CC(C)C)C1CCCC1 | c1ccsc1 | 201.291 | 53.568 | 0.6653 | 4 | 3 | 28 | 66.48 |
CCS(=O)(=O)C1CC2ON=CC12O | CCS(=O)(=O)C1CC2ON=CC21O | false | CCC(C)(C)C1CC2CCCC21C | C1=NOC2CCC12 | 205.235 | 46.1806 | -0.6909 | 5 | 1 | 24 | 75.96 |
CNC(=S)NCC1CCC=CC1C | CNC(=S)NCC1CCC=CC1C | true | CCC(C)CCC1CCCCC1C | C1=CCCCC1 | 198.335 | 60.6884 | 1.6826 | 1 | 2 | 31 | 24.06 |
O=CC1=CC2(CN2)C2=NSC(=O)N12 | O=CC1=CC2(CN2)c2nsc(=O)n21 | false | CCC1CC2(CC2)C2CCC(C)C12 | O=c1snc2n1C=CC21CN1 | 195.203 | 46.3917 | -0.8433 | 6 | 1 | 18 | 73.9 |
CC1C(N=CN)S(=O)(=O)ONC1=O | CC1C(=O)NOS(=O)(=O)C1N=CN | false | CCCC1C(C)C(C)CCC1(C)C | O=C1CCS(=O)(=O)ON1 | 207.211 | 43.7789 | -1.6732 | 5 | 2 | 22 | 110.85 |
C1OC1C1C2CNC1C1=CSC=C21 | c1scc2c1C1CNC2C1C1CO1 | false | C1CC2C(C1)C1CCC2C1C1CC1 | c1scc2c1C1CNC2C1C1CO1 | 193.271 | 51.0337 | 1.5046 | 3 | 1 | 24 | 24.56 |
CCN1C2C(C)C2C=C(C)NC1=S | CCN1C(=S)NC(C)=CC2C(C)C21 | false | CCC1C(C)CC(C)CC2C(C)C12 | S=C1NC=CC2CC2N1 | 196.319 | 58.3127 | 1.7347 | 1 | 1 | 29 | 15.27 |
CC1=COC2C(CC2(C)O)S1(=O)=O | CC1=COC2C(CC2(C)O)S1(=O)=O | true | CC1CCC2C(CC2(C)C)C1(C)C | O=S1(=O)C=COC2CCC21 | 204.247 | 46.5786 | 0.1846 | 4 | 1 | 25 | 63.6 |
CC1=NNC=C2ONC=C2S1(=O)=O | CC1=NNC=C2ONC=C2S1(=O)=O | true | CC1CCCC2CCCC2C1(C)C | O=S1(=O)C=NNC=C2ONC=C21 | 201.207 | 45.5512 | -0.4446 | 6 | 2 | 20 | 79.79 |
CC(O)(CCO)S(=O)(=O)NCC#C | C#CCNS(=O)(=O)C(C)(O)CCO | false | CCCCC(C)(C)C(C)(C)CCC | 207.251 | 48.0821 | -1.3701 | 4 | 3 | 26 | 86.63 | |
NC(=S)N1C(=C)OCC11CCOC1 | C=C1OCC2(CCOC2)N1C(N)=S | false | CC(C)C1C(C)CCC12CCCC2 | C=C1NC2(CCOC2)CO1 | 200.263 | 51.8834 | 0.1925 | 3 | 1 | 25 | 47.72 |
O=S1(=O)NNCC1C1C=CC2CC12 | O=S1(=O)NNCC1C1C=CC2CC21 | false | CC1(C)CCCC1C1CCC2CC21 | O=S1(=O)NNCC1C1C=CC2CC21 | 200.263 | 48.0732 | -0.3853 | 3 | 2 | 25 | 58.2 |
NC(=O)C(=C)C1=CC(=O)SN1C=N | C=C(C(N)=O)c1cc(=O)sn1C=N | false | CCC1CC(C)CC1C(C)C(C)C | O=c1cc[nH]s1 | 197.219 | 50.9891 | -0.13653 | 5 | 2 | 20 | 88.94 |
NN=CC1ON2SC(=O)C=C2C1=C | C=C1c2cc(=O)sn2OC1C=NN | false | CCCC1CC2CC(C)CC2C1C | C=C1COn2sc(=O)cc21 | 197.219 | 50.6604 | -0.3217 | 6 | 1 | 20 | 69.61 |
NC(=S)N1C2CC3(O)CCC(C3)C12 | NC(=S)N1C2CC3(O)CCC(C3)C21 | false | CC(C)C1C2CC3(C)CCC(C3)C21 | C1CC2CC1CC1NC21 | 198.291 | 53.1082 | 0.2177 | 2 | 2 | 27 | 49.26 |
NC(=S)N(NCC=C)C(=C)CCO | C=CCNN(C(=C)CCO)C(N)=S | false | CCCCC(C(C)C)C(C)CCC | 201.295 | 57.6669 | 0.1187 | 3 | 3 | 28 | 61.52 | |
ClC1=CNC(=C1)C1CC2OCC2N1 | Clc1c[nH]c(C2CC3OCC3N2)c1 | false | CC1CCC(C2CC3CCC3C2)C1 | c1c[nH]c(C2CC3OCC3N2)c1 | 198.653 | 49.8244 | 1.4699 | 2 | 2 | 24 | 37.05 |
CNCC1(COC2=C1C=CS2)C#N | CNCC1(C#N)COc2sccc21 | false | CCCC1(CC)CCC2CCCC21 | c1cc2c(s1)OCC2 | 194.259 | 51.0317 | 1.12128 | 4 | 1 | 23 | 45.05 |
N=C(C#N)N1C(=S)NC2=CCN=C12 | N#CC(=N)n1c(=S)[nH]c2c1=NCC=2 | false | CCC(C)C1C(C)CC2CCCC21 | S=c1[nH]c2c([nH]1)=NCC=2 | 191.219 | 48.4674 | -0.69166 | 5 | 2 | 18 | 80.72 |
CC(N1CC=CC1)C1=NSC(C)=N1 | Cc1nc(C(C)N2CC=CC2)ns1 | false | CC1CCC(C(C)C2CCCC2)C1 | C1=CCN(Cc2ncsn2)C1 | 195.291 | 53.774 | 1.77932 | 4 | 0 | 26 | 29.02 |
OCC1(O)C=CC2=C1SN=C2NO | OCC1(O)C=Cc2c(NO)nsc21 | false | CCC1CCC2C1CCC2(C)CC | C1=Cc2cnsc2C1 | 200.219 | 47.5398 | 0.1509 | 6 | 4 | 21 | 85.61 |
CC=CS(=O)(=O)NNCC(=O)C#N | CC=CS(=O)(=O)NNCC(=O)C#N | true | CCCC(C)(C)CCCC(C)CC | 203.223 | 45.4922 | -0.96332 | 5 | 2 | 22 | 99.06 | |
C=NN=C1SC=NN1C1=CCOC1 | C=NN=c1scnn1C1=CCOC1 | false | CCCC1CCCC1C1CCCC1 | N=c1scnn1C1=CCOC1 | 196.235 | 50.308 | 0.332 | 6 | 0 | 21 | 51.77 |
CS(=O)(=O)C(=C)C1=NC=C(N)N1O | C=C(c1ncc(N)n1O)S(C)(=O)=O | false | CC1CCC(C(C)C(C)(C)C)C1C | c1c[nH]cn1 | 203.223 | 47.7017 | -0.2821 | 6 | 2 | 22 | 98.21 |
CNN(C)C1=NOCC2=C1N=CS2 | CNN(C)C1=NOCc2scnc21 | false | CCC(C)C1CCCC2CCCC21 | C1=NOCc2scnc21 | 198.251 | 50.2627 | 0.4011 | 6 | 1 | 23 | 49.75 |
NCCC12CC1CC(N)S(=O)(=O)N2 | NCCC12CC1CC(N)S(=O)(=O)N2 | true | CCCC12CC1CC(C)C(C)(C)C2 | O=S1(=O)CCC2CC2N1 | 205.283 | 49.1573 | -1.2982 | 4 | 3 | 28 | 98.21 |
CCC1(CN1C(N)=S)C1=COCC1 | CCC1(C2=COCC2)CN1C(N)=S | false | CCC1(C2CCCC2)CC1C(C)C | C1=C(C2CN2)CCO1 | 198.291 | 55.1654 | 0.9986 | 2 | 1 | 27 | 38.26 |
COCC1=CCC=CC1NC(N)=S | COCC1=CCC=CC1NC(N)=S | true | CCCC1CCCCC1CC(C)C | C1=CCC=CC1 | 198.291 | 57.4251 | 0.7209 | 2 | 2 | 27 | 47.28 |
C=NN1CC(ONS(=O)(=O)C1)C=O | C=NN1CC(C=O)ONS(=O)(=O)C1 | false | CCC1CCC(C)(C)CC(CC)C1 | O=S1(=O)CNCCON1 | 207.211 | 44.1145 | -1.7064 | 6 | 1 | 22 | 88.07 |
CC1CN1C1=CN(SC1=O)C(N)=S | CC1CN1c1cn(C(N)=S)sc1=O | false | CC(C)C1CC(C)C(C2CC2C)C1 | O=c1s[nH]cc1N1CC1 | 215.303 | 57.5704 | 0.21 | 5 | 1 | 22 | 51.03 |
NC(=S)N1OCCC2CCC1CO2 | NC(=S)N1OCCC2CCC1CO2 | true | CC(C)C1CCCC2CCC1CC2 | C1CC2CCC(CO2)NO1 | 202.279 | 51.9554 | 0.4149 | 3 | 1 | 27 | 47.72 |
CNC(=O)C(N)C(=C)C1=NC=CS1 | C=C(c1nccs1)C(N)C(=O)NC | false | CCC(C)C(C)C(C)C1CCCC1 | c1cscn1 | 197.263 | 53.1901 | 0.2296 | 4 | 2 | 24 | 68.01 |
NC1=NC2=NC3C(O)CC3CN2S1 | NC1=NC2=NC3C(O)CC3CN2S1 | true | CC1CC2CC3CC(C)C3CC2C1 | C1=NC2=NC3CCC3CN2S1 | 198.251 | 51.2562 | -0.6161 | 6 | 2 | 23 | 74.21 |
NC(=N)N(CC=C)N1CCS1(=O)=O | C=CCN(C(=N)N)N1CCS1(=O)=O | false | CCCC(C(C)C)C1CCC1(C)C | O=S1(=O)CCN1 | 204.255 | 49.3099 | -1.07173 | 3 | 2 | 25 | 90.49 |
CC(CC1=NSN=C1)C1C=NN=C1 | CC(Cc1cnsn1)C1C=NN=C1 | false | CC(CC1CCCC1)C1CCCC1 | C1=NN=CC1CCc1cnsn1 | 194.263 | 53.251 | 1.4031 | 5 | 0 | 23 | 50.5 |
NS(=O)(=O)CCC(C=O)C(=N)NO | N=C(NO)C(C=O)CCS(N)(=O)=O | false | CCC(C)C(CC)CCC(C)(C)C | 209.227 | 44.7941 | -1.56383 | 5 | 4 | 24 | 133.34 | |
CCC1NNC(=S)N(N)C(C=C)=C1 | C=CC1=CC(CC)NNC(=S)N1N | false | CCC1CCC(C)C(C)C(CC)C1 | S=C1NC=CCNN1 | 198.295 | 57.2548 | 0.4033 | 3 | 3 | 27 | 53.32 |
CCC1=CN=C(S1)C1CCCC=C1 | CCc1cnc(C2C=CCCC2)s1 | false | CCC1CCC(C2CCCCC2)C1 | C1=CC(c2nccs2)CCC1 | 193.315 | 57.224 | 3.5292 | 2 | 0 | 28 | 12.89 |
COC(=O)C(C)=CN=C1NC=NS1 | COC(=O)C(C)=CN=c1[nH]cns1 | false | CCC(C)C(C)CCC1CCCC1 | N=c1[nH]cns1 | 199.235 | 47.8007 | 0.4487 | 5 | 1 | 22 | 67.34 |
NC1=C(NC2=C1SN=N2)C=CC#C | C#CC=Cc1[nH]c2nnsc2c1N | false | CCCCC1CC2CCCC2C1C | c1cc2snnc2[nH]1 | 190.231 | 54.0451 | 1.248 | 4 | 2 | 19 | 67.59 |
OC12CC1C1C(OS1(=O)=O)C(=C)C2 | C=C1CC2(O)CC2C2C1OS2(=O)=O | false | CC1CC2(C)CC2C2C1CC2(C)C | C=C1CC2CC2C2C1OS2(=O)=O | 202.231 | 44.3946 | -0.2055 | 4 | 1 | 23 | 63.6 |
CC=NNCC1=CSC(C#N)=C1N | CC=NNCc1csc(C#N)c1N | false | CCCCCC1CCC(CC)C1C | c1ccsc1 | 194.263 | 54.4521 | 1.29728 | 5 | 2 | 23 | 74.2 |
ON=CCOC=CCC1=NN=CS1 | ON=CCOC=CCc1nncs1 | false | CCCCCCCCC1CCCC1 | c1nncs1 | 199.235 | 48.9835 | 1.0709 | 6 | 1 | 22 | 67.6 |
CC1=CC=C(OC1)C1=C(N)C=CS1 | CC1=CC=C(c2sccc2N)OC1 | false | CC1CCC(C2CCCC2C)CC1 | C1=CCOC(c2cccs2)=C1 | 193.271 | 56.4174 | 2.6477 | 3 | 1 | 24 | 35.25 |
CCC=C1N(CC(C)S1(=O)=O)C=N | CCC=C1N(C=N)CC(C)S1(=O)=O | false | CCCC1C(CC)CC(C)C1(C)C | C=C1NCCS1(=O)=O | 202.279 | 52.2455 | 0.96377 | 3 | 1 | 27 | 61.23 |
CONC(=S)NCC(O)C=C(C)C | CONC(=S)NCC(O)C=C(C)C | true | CCCC(C)CCC(C)CC(C)C | 204.295 | 56.1832 | 0.339 | 3 | 3 | 29 | 53.52 | |
CC1C(N)CNS(=O)(=O)C1CCN | CC1C(N)CNS(=O)(=O)C1CCN | true | CCCC1C(C)C(C)CCC1(C)C | O=S1(=O)CCCCN1 | 207.299 | 51.5213 | -1.3998 | 4 | 3 | 30 | 98.21 |
CC(O)C1(CC(C)S1(=O)=O)C(N)=O | CC(O)C1(C(N)=O)CC(C)S1(=O)=O | false | CC1CC(C(C)C)(C(C)C)C1(C)C | O=S1(=O)CCC1 | 207.251 | 46.605 | -1.2017 | 4 | 2 | 26 | 97.46 |
OC1=C(Cl)C=CN(C(=N)C#C)C1=N | C#CC(=N)n1ccc(Cl)c(O)c1=N | false | CCC(C)C1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 195.609 | 48.9192 | 0.78514 | 4 | 3 | 19 | 72.86 |
O=S1(=O)COC=CCC2C=CCC12 | O=S1(=O)COC=CCC2C=CCC21 | false | CC1(C)CCCCCC2CCCC21 | O=S1(=O)COC=CCC2C=CCC21 | 200.259 | 49.6638 | 1.2374 | 3 | 0 | 25 | 43.37 |
NCC(=C)C12CNCC1NS2(=O)=O | C=C(CN)C12CNCC1NS2(=O)=O | false | CCC(C)C12CCCC1CC2(C)C | O=S1(=O)NC2CNCC21 | 203.267 | 49.6386 | -1.8551 | 4 | 3 | 26 | 84.22 |
N=CN1CC(=O)COS(=O)(=O)C=C1 | N=CN1C=CS(=O)(=O)OCC(=O)C1 | false | CCC1CCC(C)(C)CCC(C)C1 | O=C1CNC=CS(=O)(=O)OC1 | 204.207 | 44.5085 | -0.70423 | 5 | 1 | 21 | 87.53 |
CN(C)CC1=CN2OCOC2=C1Cl | CN(C)Cc1cn2c(c1Cl)OCO2 | false | CC(C)CC1CC2CCCC2C1C | c1cc2n(c1)OCO2 | 202.641 | 48.908 | 0.9816 | 4 | 0 | 24 | 26.63 |
CN(N)C(=S)N1CC1C(C)=CC#C | C#CC=C(C)C1CN1C(=S)N(C)N | false | CCCC(C)C1CC1C(C)C(C)C | C1CN1 | 195.291 | 57.6324 | 0.3405 | 2 | 1 | 26 | 32.27 |
OC1=CN(NCC=O)C=C(Cl)C1=O | O=CCNn1cc(O)c(=O)c(Cl)c1 | false | CCCCC1CC(C)C(C)C(C)C1 | O=c1cc[nH]cc1 | 202.597 | 47.6685 | -0.0503 | 5 | 2 | 20 | 71.33 |
CNC(=O)OCC1=C(NC)N=CS1 | CNC(=O)OCc1scnc1NC | false | CCC(C)CCC1CCCC1CC | c1cscn1 | 201.251 | 50.9054 | 1.0408 | 5 | 2 | 24 | 63.25 |
CC=C1OC(=C)CS(=O)(=O)CC=C1 | C=C1CS(=O)(=O)CC=CC(=CC)O1 | false | CCC1CCCC(C)(C)CC(C)C1 | C=C1C=CCS(=O)(=O)CC(=C)O1 | 200.259 | 51.7758 | 1.4051 | 3 | 0 | 25 | 43.37 |
CCN1C=NC2C(O)C12S(N)(=O)=O | CCN1C=NC2C(O)C21S(N)(=O)=O | false | CCC1CCC2C(C)C12C(C)(C)C | C1=NC2CC2N1 | 205.239 | 46.505 | -1.9219 | 5 | 2 | 24 | 95.99 |
CC1(C)ON=C(NC(N)=S)C(=C)O1 | C=C1OC(C)(C)ON=C1NC(N)=S | false | CC(C)CC1CCC(C)(C)CC1C | C=C1C=NOCO1 | 201.251 | 52.7451 | 0.4297 | 4 | 2 | 24 | 68.87 |
COCCC=CS(=O)(=O)CCC=C | C=CCCS(=O)(=O)C=CCCOC | false | CCCCCCC(C)(C)CCCC | 204.291 | 54.2338 | 1.5275 | 3 | 0 | 29 | 43.37 | |
C=CC1OC1C1=C(OC=O)N=CS1 | C=CC1OC1c1scnc1OC=O | false | CCCC1CCCC1C1CC1CC | c1ncc(C2CO2)s1 | 197.215 | 46.617 | 1.3042 | 5 | 0 | 20 | 51.72 |
NC1=CSC2=C1CC(CCC2)C#N | N#CC1CCCc2scc(N)c2C1 | false | CCC1CCCC2CCC(C)C2C1 | c1cc2c(s1)CCCCC2 | 192.287 | 54.4764 | 2.34888 | 3 | 1 | 25 | 49.81 |
CC1=NC(COC(=O)C=NN)=CS1 | Cc1nc(COC(=O)C=NN)cs1 | false | CCCC(C)CCC1CCC(C)C1 | c1cscn1 | 199.235 | 49.3264 | 0.43922 | 6 | 1 | 22 | 77.57 |
CCC1=NC2=NC(=O)CC(C)N2S1 | CCC1=NC2=NC(=O)CC(C)N2S1 | true | CCC1CC2CC(C)CC(C)C2C1 | O=C1CCN2SC=NC2=N1 | 197.263 | 53.677 | 1.4335 | 4 | 0 | 24 | 45.03 |
CC(C)C1(C)CCC=CNC(=S)N1 | CC(C)C1(C)CCC=CNC(=S)N1 | true | CC1CCCCCC(C)(C(C)C)C1 | S=C1NC=CCCCN1 | 198.335 | 60.4864 | 2.1727 | 1 | 2 | 31 | 24.06 |
CC1C23CCCC2(O3)C(O)S1(=O)=O | CC1C23CCCC2(O3)C(O)S1(=O)=O | true | CC1C(C)(C)C(C)C23CCCC12C3 | O=S1(=O)CC23CCCC2(C1)O3 | 204.247 | 44.7866 | -0.1866 | 4 | 1 | 25 | 66.9 |
NC1CC(C=NNC(N)=S)C2CC12 | NC(=S)NN=CC1CC(N)C2CC12 | false | CC(C)CCCC1CC(C)C2CC12 | C1CC2CC2C1 | 198.295 | 56.0925 | -0.2113 | 3 | 3 | 27 | 76.43 |
NC1C2C(O)C3=CSC(O)=C3C12O | NC1C2C(O)c3csc(O)c3C12O | false | CC1CCC2C(C)C3C(C)C3(C)C12 | c1scc2c1CC1CC21 | 199.231 | 46.3058 | -0.3546 | 5 | 4 | 22 | 86.71 |
CC1OCS(=O)(=O)C2CC(=C)CC12 | C=C1CC2C(C)OCS(=O)(=O)C2C1 | false | CC1CC2C(C)CCC(C)(C)C2C1 | C=C1CC2COCS(=O)(=O)C2C1 | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
CC1CCOS(=O)(=O)C1=CN=CN | CC1CCOS(=O)(=O)C1=CN=CN | true | CCCCC1C(C)CCCC1(C)C | C=C1CCCOS1(=O)=O | 204.251 | 49.4152 | 0.201 | 4 | 1 | 25 | 81.75 |
NC(=O)CC(=O)CNC1=CC=CS1 | NC(=O)CC(=O)CNc1cccs1 | false | CC(C)CC(C)CCC1CCCC1 | c1ccsc1 | 198.247 | 51.6271 | 0.6045 | 4 | 2 | 23 | 72.19 |
O=CCNCS(=O)(=O)C=CN1CC1 | O=CCNCS(=O)(=O)C=CN1CC1 | true | CCCCCC(C)(C)CCC1CC1 | C1CN1 | 204.251 | 48.5665 | -1.066 | 5 | 1 | 25 | 66.25 |
CCC1=CC(OC1OC)S(C)(=O)=O | CCC1=CC(S(C)(=O)=O)OC1OC | false | CCC1CC(C(C)(C)C)CC1CC | C1=CCOC1 | 206.263 | 48.8878 | 0.6962 | 4 | 0 | 27 | 52.6 |
CC12CCN(N1C(=N)CC2)C(N)=S | CC12CCC(=N)N1N(C(N)=S)CC2 | false | CC(C)C1CCC2(C)CCC(C)C12 | N=C1CCC2CCNN12 | 198.295 | 55.3131 | 0.68247 | 2 | 2 | 27 | 56.35 |
S=C1NC(=S)N2CC=CCC=C2N1 | S=C1NC(=S)N2CC=CCC=C2N1 | true | CC1CC(C)C2CCCCCC2C1 | S=C1NC(=S)N2CC=CCC=C2N1 | 211.315 | 60.0134 | 0.8523 | 2 | 2 | 22 | 27.3 |
C=CC1C2(CO2)CCC(=C)S1(=O)=O | C=CC1C2(CCC(=C)S1(=O)=O)CO2 | false | CCC1C2(CCC(C)C1(C)C)CC2 | C=C1CCC2(CO2)CS1(=O)=O | 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 46.67 |
CC(C)=NNC=CC1=C(Cl)C=NN1 | CC(C)=NNC=Cc1[nH]ncc1Cl | false | CC(C)CCCCC1CCCC1C | c1cn[nH]c1 | 198.657 | 54.5504 | 2.0192 | 3 | 2 | 24 | 53.07 |
CC1=NC(CNN1)C1=CSC(=O)N1 | CC1=NC(c2csc(=O)[nH]2)CNN1 | false | CC1CCCC(C2CCC(C)C2)C1 | O=c1[nH]c(C2CNNC=N2)cs1 | 198.251 | 51.9281 | 0.0037 | 5 | 3 | 23 | 69.28 |
CC1=CC2C(C)(NS2(=O)=O)C(=O)N1 | CC1=CC2C(C)(NS2(=O)=O)C(=O)N1 | true | CC1CC(C)C2(C)CC(C)(C)C2C1 | O=C1NC=CC2C1NS2(=O)=O | 202.235 | 46.1482 | -0.9197 | 3 | 2 | 23 | 75.27 |
OCCC1=CC2CC2C2=C1SC=C2 | OCCC1=CC2CC2c2ccsc21 | false | CCCC1CC2CC2C2CCCC12 | C1=CC2CC2c2ccsc21 | 192.283 | 54.8468 | 2.631 | 2 | 1 | 25 | 20.23 |
CNC=C(CC#N)C1=C(Cl)C=CS1 | CNC=C(CC#N)c1sccc1Cl | false | CCCC(CCC)C1CCCC1C | c1ccsc1 | 212.705 | 56.5957 | 2.87548 | 3 | 1 | 22 | 35.82 |
CC(=O)C1=CS(=O)(=O)N2C=NC=C12 | CC(=O)C1=CS(=O)(=O)n2cncc21 | false | CC(C)C1CC(C)(C)C2CCCC12 | O=S1(=O)C=Cc2cncn21 | 198.203 | 45.2028 | 0.0045 | 5 | 0 | 19 | 69.03 |
CCC(NN=CN)(C=O)S(C)(=O)=O | CCC(C=O)(NN=CN)S(C)(=O)=O | false | CCCCC(CC)(CC)C(C)(C)C | 207.255 | 49.7449 | -1.1722 | 5 | 2 | 26 | 101.62 | |
CCNC(=S)N1CCCC(N1)C#N | CCNC(=S)N1CCCC(C#N)N1 | false | CCCC(C)C1CCCC(CC)C1 | C1CCNNC1 | 198.295 | 54.7514 | 0.37338 | 3 | 2 | 27 | 51.09 |
C=NN1CCOC2C1=NCS2(=O)=O | C=NN1CCOC2C1=NCS2(=O)=O | true | CCC1CCCC2C1CCC2(C)C | O=S1(=O)CN=C2NCCOC21 | 203.223 | 47.2168 | -0.9553 | 6 | 0 | 22 | 71.33 |
OC1=CSC2=C1NC(CCC=O)=C2 | O=CCCc1cc2scc(O)c2[nH]1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 195.243 | 52.2255 | 2.0665 | 3 | 2 | 22 | 53.09 |
CC(C#C)(C(=C)NC=O)S(O)(=O)=O | C#CC(C)(C(=C)NC=O)S(=O)(=O)O | false | CCCC(C)C(C)(CC)C(C)(C)C | 203.219 | 47.1263 | -0.4742 | 3 | 2 | 22 | 83.47 | |
CC12OC(C(O1)=NO)C1=C2C=NS1 | CC12OC(=NO)C(O1)c1sncc12 | false | CCC1CC2(C)CC1C1CCCC12 | N=C1OC2OC1c1sncc12 | 198.203 | 43.5985 | 1.205 | 6 | 1 | 19 | 63.94 |
CC(C#C)S(=O)(=O)C1(CO)CC1C | C#CC(C)S(=O)(=O)C1(CO)CC1C | false | CCC(C)C(C)(C)C1(CC)CC1C | C1CC1 | 202.275 | 50.8126 | 0.1938 | 3 | 1 | 27 | 54.37 |
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