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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1CC=C(O1)C1=NC2=CSC=C2O1 | C1=C(c2nc3cscc3o2)OCC1 | false | C1CCC(C2CC3CCCC3C2)C1 | C1=C(c2nc3cscc3o2)OCC1 | 193.227 | 50.432 | 2.6505 | 4 | 0 | 20 | 35.26 |
O=CC1CC2OC3=NSC=C3OC12 | O=CC1CC2Oc3nscc3OC12 | false | CCC1CC2CC3CCCC3CC12 | c1snc2c1OC1CCC1O2 | 197.215 | 45.117 | 0.8703 | 5 | 0 | 20 | 48.42 |
CC(=N)N1CCN2CS(=O)(=O)N=C12 | CC(=N)N1CCN2CS(=O)(=O)N=C21 | false | CC(C)C1CCC2CC(C)(C)CC21 | O=S1(=O)CN2CCNC2=N1 | 202.239 | 48.0345 | -0.74193 | 4 | 1 | 23 | 76.83 |
CCC1=CC=CC2(CS(=O)(=O)C2)C1 | CCC1=CC=CC2(C1)CS(=O)(=O)C2 | false | CCC1CCCC2(C1)CC(C)(C)C2 | O=S1(=O)CC2(C=CC=CC2)C1 | 198.287 | 53.2178 | 1.6975 | 2 | 0 | 27 | 34.14 |
CCCC1=C(CN)SC2=NC=NN12 | CCCc1c(CN)sc2ncnn12 | false | CCCC1C(CC)CC2CCCC21 | c1nc2sccn2n1 | 196.279 | 52.7504 | 1.202 | 5 | 1 | 25 | 56.21 |
OC1C=COC2=C1SC(NC=N)=C2 | N=CNc1cc2c(s1)C(O)C=CO2 | false | CCCC1CC2CCCC(C)C2C1 | C1=COc2ccsc2C1 | 196.231 | 51.4532 | 1.70657 | 4 | 3 | 21 | 65.34 |
CC=C1CC2(O)CC1C1=C2N=NS1 | CC=C1CC2(O)CC1c1snnc12 | false | CCC1CC2(C)CC1C1CCCC12 | C=C1CC2CC1c1snnc12 | 194.259 | 49.5378 | 1.563 | 4 | 1 | 23 | 46.01 |
CC1OC(C(N)S(O)(=O)=O)C(C)=C1 | CC1=CC(C)OC1C(N)S(=O)(=O)O | false | CC1CC(C)C(C(C)C(C)(C)C)C1 | C1=CCOC1 | 207.251 | 47.616 | -0.1074 | 4 | 2 | 26 | 89.62 |
CNC(=S)N1CC2C3CC3N=C2N1 | CNC(=S)N1CC2C(=NC3CC32)N1 | false | CCC(C)C1CC2CC3CC3C2C1 | C1NNC2=NC3CC3C12 | 196.279 | 54.3194 | -0.2723 | 3 | 2 | 25 | 39.66 |
C=C1ON2SC=CC2=NC1C1CN1 | C=C1ON2SC=CC2=NC1C1CN1 | true | CC1CC2CCCC2CC1C1CC1 | C=C1ON2SC=CC2=NC1C1CN1 | 195.247 | 51.8087 | 0.6617 | 5 | 1 | 22 | 46.77 |
CC(=N)N(OC1=CSN=C1C)C=N | CC(=N)N(C=N)Oc1csnc1C | false | CCC(CC1CCCC1C)C(C)C | c1cnsc1 | 198.251 | 51.5024 | 1.65156 | 5 | 2 | 23 | 73.06 |
CC1=C(N)SC(=N)N1CC#CC#N | Cc1c(N)sc(=N)n1CC#CC#N | false | CCCCCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 192.247 | 50.7021 | 0.44667 | 5 | 2 | 21 | 78.59 |
CCC(C=C)C1=NSN(CC)C1=N | C=CC(CC)c1nsn(CC)c1=N | false | CCC1CCC(C(CC)CC)C1C | N=c1cns[nH]1 | 197.307 | 54.8617 | 2.12357 | 4 | 1 | 28 | 41.67 |
O=S1(=O)OCCN2CC=C(C2)C#C1 | O=S1(=O)C#CC2=CCN(CCO1)C2 | false | CC1(C)CCCC2CCC(CC1)C2 | O=S1(=O)C#CC2=CCN(CCO1)C2 | 199.231 | 47.1708 | -0.4507 | 4 | 0 | 22 | 46.61 |
C=CC1C2CC1C1=C(C=C2)N=CS1 | C=CC1C2C=Cc3ncsc3C1C2 | false | CCC1C2CCC3CCCC3C1C2 | C1=CC2CC(C2)c2scnc21 | 189.283 | 55.683 | 3.0756 | 2 | 0 | 24 | 12.89 |
CCC1N2C1(C=C)C=C(C)S2(=O)=O | C=CC12C=C(C)S(=O)(=O)N1C2CC | false | CCC1C2C(C)(C)C(C)CC12CC | O=S1(=O)C=CC2CN21 | 199.275 | 51.5228 | 1.2526 | 2 | 0 | 26 | 37.15 |
COC1=C(C)C2=C(SC=C2Cl)N1O | COc1c(C)c2c(Cl)csc2n1O | false | CCC1C(C)C2CCC(C)C2C1C | c1cc2ccsc2[nH]1 | 217.677 | 53.2985 | 2.91052 | 4 | 1 | 21 | 34.39 |
CC1CC(O)C1CC=CS(O)(=O)=O | CC1CC(O)C1CC=CS(=O)(=O)O | false | CC1CC(C)C1CCCC(C)(C)C | C1CCC1 | 206.263 | 48.5834 | 0.7949 | 3 | 2 | 27 | 74.6 |
CC1CC1(O)S(=O)(=O)OC=CC#C | C#CC=COS(=O)(=O)C1(O)CC1C | false | CCCCCC(C)(C)C1(C)CC1C | C1CC1 | 202.231 | 46.7086 | 0.2081 | 4 | 1 | 23 | 63.6 |
O=S1(=O)CCC11CCC(=CO1)C#C | C#CC1=COC2(CC1)CCS2(=O)=O | false | CCC1CCC2(CC1)CCC2(C)C | O=S1(=O)CCC12CCC=CO2 | 198.243 | 48.3698 | 0.8287 | 3 | 0 | 23 | 43.37 |
CC(C)=CC1=CN=C2SC(C)=NN12 | CC(C)=Cc1cnc2sc(C)nn12 | false | CC(C)CC1CCC2CC(C)CC12 | c1cn2ncsc2n1 | 193.275 | 54.926 | 2.52242 | 4 | 0 | 24 | 30.19 |
COS(=O)(=O)C=C1OC=NN1C=N | COS(=O)(=O)C=C1OC=NN1C=N | true | CCC1CCCC1CC(C)(C)CC | C=C1NN=CO1 | 205.195 | 44.2115 | -0.35593 | 6 | 1 | 20 | 92.05 |
COC(C)S(=O)(=O)C1=NC=CC1=O | COC(C)S(=O)(=O)C1=NC=CC1=O | true | CCC(C)C(C)(C)C1CCCC1C | O=C1C=CN=C1 | 203.219 | 46.9728 | -0.1115 | 5 | 0 | 22 | 72.8 |
NC12CC1C1COS(=O)(=O)CN1C2 | NC12CC1C1COS(=O)(=O)CN1C2 | true | CC1(C)CCC2C(C1)CC1(C)CC21 | O=S1(=O)CN2CC3CC3C2CO1 | 204.251 | 45.2582 | -1.2945 | 5 | 1 | 25 | 72.63 |
C=CCC1=CSC(N1)=NCC1CO1 | C=CCc1csc(=NCC2CO2)[nH]1 | false | CCCC1CCC(CCC2CC2)C1 | c1csc(=NCC2CO2)[nH]1 | 196.275 | 52.7407 | 1.1042 | 3 | 1 | 25 | 40.68 |
O=C1N=CSN1C=C(C#C)C1CO1 | C#CC(=Cn1scnc1=O)C1CO1 | false | CCC(CC1CCCC1C)C1CC1 | O=c1ncsn1C=CC1CO1 | 194.215 | 49.22 | 0.1777 | 5 | 0 | 19 | 47.42 |
CC(O)CONC(=S)NCCC#N | CC(O)CONC(=S)NCCC#N | true | CCCCCC(C)CCCC(C)C | 203.267 | 51.5992 | -0.32342 | 4 | 3 | 26 | 77.31 | |
OC1=CN=C(CC#CCCC=O)S1 | O=CCCC#CCc1ncc(O)s1 | false | CCCCCCCC1CCC(C)C1 | c1cscn1 | 195.243 | 50.5568 | 1.3737 | 4 | 1 | 22 | 50.19 |
CN1C2=C(Cl)C(=O)C(O)=C1C(O)C2 | Cn1c2c(Cl)c(=O)c(O)c1C(O)C2 | false | CC1CC2C(C)C(C)C(C)C1C2C | O=c1cc2[nH]c(c1)CC2 | 201.609 | 47.0216 | 0.3338 | 4 | 2 | 21 | 62.46 |
CCN1C2C(C#N)C(C1C)S2(=O)=O | CCN1C(C)C2C(C#N)C1S2(=O)=O | false | CCC1C(C)C2C(CC)C1C2(C)C | O=S1(=O)C2CNC1C2 | 200.263 | 47.4408 | -0.02672 | 4 | 0 | 25 | 61.17 |
CCOCC=CCC1CCS1(=O)=O | CCOCC=CCC1CCS1(=O)=O | true | CCCCCCCC1CCC1(C)C | O=S1(=O)CCC1 | 204.291 | 52.4418 | 1.1563 | 3 | 0 | 29 | 43.37 |
CC1=NSC=C1OC1=CC(N)CC1 | Cc1nscc1OC1=CC(N)CC1 | false | CC1CCC(CC2CCCC2C)C1 | C1=C(Oc2cnsc2)CCC1 | 196.275 | 52.7714 | 1.83532 | 4 | 1 | 25 | 48.14 |
CC1(CN)NCC2C1=NNS2(=O)=O | CC1(CN)NCC2C1=NNS2(=O)=O | true | CCC1(C)CCC2C1CCC2(C)C | O=S1(=O)NN=C2CNCC21 | 204.255 | 48.7406 | -2.0354 | 5 | 3 | 25 | 96.58 |
CC12CC(C1)CN(C(N)=S)C21CC1 | CC12CC(CN(C(N)=S)C13CC3)C2 | false | CC(C)C1CC2CC(C)(C2)C12CC2 | C1NC2(CC2)C2CC1C2 | 196.319 | 56.2874 | 1.4945 | 1 | 1 | 29 | 29.26 |
CNCC=CN(C=CC)C(=S)NC | CC=CN(C=CCNC)C(=S)NC | false | CCCCCC(CCC)C(C)CC | 199.323 | 61.3774 | 1.0594 | 2 | 2 | 30 | 27.3 | |
CC(CO)CC#CC#CS(C)(=O)=O | CC(CO)CC#CC#CS(C)(=O)=O | true | CCC(C)CCCCCC(C)(C)C | 200.259 | 51.2626 | 0.0138 | 3 | 1 | 25 | 54.37 | |
NCC1CNCC1N1SC(=O)C=N1 | NCC1CNCC1n1ncc(=O)s1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1cnn(C2CCNC2)s1 | 200.267 | 50.8251 | -0.976 | 6 | 2 | 25 | 72.94 |
OC1C2CN3CCC3CS(=O)(=O)C12 | O=S1(=O)CC2CCN2CC2C(O)C21 | false | CC1C2CC3CCC3CC(C)(C)C12 | O=S1(=O)CC2CCN2CC2CC21 | 203.263 | 47.0496 | -1.1516 | 4 | 1 | 26 | 57.61 |
CN1CC(=C)C2C(O)C2NS1(=O)=O | C=C1CN(C)S(=O)(=O)NC2C(O)C12 | false | CC1CC(C)C(C)(C)CC2C(C)C12 | C=C1CNS(=O)(=O)NC2CC12 | 204.251 | 47.1103 | -1.3183 | 3 | 2 | 25 | 69.64 |
CNC(=S)NC(=C)CCCC=CC | C=C(CCCC=CC)NC(=S)NC | false | CCCCCCC(C)CC(C)CC | 198.335 | 62.5984 | 2.3404 | 1 | 2 | 31 | 24.06 | |
CC(C=C)S(=O)(=O)C(CC#C)C=C | C#CCC(C=C)S(=O)(=O)C(C)C=C | false | CCCC(CC)C(C)(C)C(C)CC | 198.287 | 56.0138 | 1.5536 | 2 | 0 | 27 | 34.14 | |
OC1C2=CSC(=O)N2C(=O)NC1=C | C=C1NC(=O)n2c(csc2=O)C1O | false | CC1CC(C)C2C(C)CCC2C1C | C=C1Cc2csc(=O)n2C(=O)N1 | 198.203 | 46.6085 | 0.0282 | 5 | 2 | 19 | 71.33 |
CCC1=CN(C=C1C)C(=S)N(C)N | CCc1cn(C(=S)N(C)N)cc1C | false | CCC1CC(C(C)C(C)C)CC1C | c1cc[nH]c1 | 197.307 | 58.4934 | 1.29742 | 3 | 1 | 28 | 34.19 |
COC(C=C)C(N)C1=C(O)C=NS1 | C=CC(OC)C(N)c1sncc1O | false | CCC(CC)C(C)C1CCCC1C | c1cnsc1 | 200.263 | 51.7012 | 1.0495 | 5 | 2 | 25 | 68.37 |
CCC1=C(SC=N1)C=CCC(C)=C | C=C(C)CC=Cc1scnc1CC | false | CCC1CCCC1CCCC(C)C | c1cscn1 | 193.315 | 59.957 | 3.6849 | 2 | 0 | 28 | 12.89 |
C1C2CC3NC3C3=C(CC12)SN=C3 | c1nsc2c1C1NC1CC1CC1C2 | false | C1CC2CC3CC3CC3CC3C2C1 | c1nsc2c1C1NC1CC1CC1C2 | 192.287 | 51.6967 | 1.7383 | 3 | 1 | 25 | 34.83 |
CC1=C(OC=C1O)C1=CNC(=O)S1 | Cc1c(O)coc1-c1c[nH]c(=O)s1 | false | CC1CCC(C2CCC(C)C2C)C1 | O=c1[nH]cc(-c2ccco2)s1 | 197.215 | 49.0435 | 1.71042 | 4 | 2 | 20 | 66.23 |
COCC(C)N1C(C)CCNC1=S | COCC(C)N1C(=S)NCCC1C | false | CCCC(C)C1C(C)CCCC1C | S=C1NCCCN1 | 202.323 | 57.8567 | 0.99 | 2 | 1 | 31 | 24.5 |
OC12CC(C3NC13)C1=NSC=C1C2 | OC12Cc3csnc3C(C1)C1NC12 | false | CC12CC3CCCC3C(C1)C1CC12 | c1snc2c1CC1CC2C2NC12 | 194.259 | 48.8375 | 0.258 | 4 | 2 | 23 | 55.06 |
CC(C=NO)C1=COC2=NSC=C12 | CC(C=NO)c1coc2nscc12 | false | CCCC(C)C1CCC2CCCC21 | c1cc2csnc2o1 | 196.231 | 50.5795 | 2.4528 | 5 | 1 | 21 | 58.62 |
COC12CC1C(=CO2)S(=O)(=O)C=C | C=CS(=O)(=O)C1=COC2(OC)CC12 | false | CCC(C)(C)C1CCC2(CC)CC12 | C1=CC2CC2O1 | 202.231 | 46.1318 | 0.7789 | 4 | 0 | 23 | 52.6 |
COC1=CCC(O)CC2=NSC=C12 | COC1=CCC(O)Cc2nscc21 | false | CCC1CCC(C)CC2CCCC12 | C1=Cc2csnc2CCC1 | 197.259 | 51.4278 | 1.4375 | 4 | 1 | 24 | 42.35 |
COC1CNN=CC2=C(O1)C=CS2 | COC1CNN=Cc2sccc2O1 | false | CCC1CCCCC2CCCC2C1 | C1=NNCCOc2ccsc21 | 198.247 | 51.3407 | 1.0365 | 5 | 1 | 23 | 42.85 |
CC1(N=C2SC(O)=CN2C1=N)C#C | C#CC1(C)N=C2SC(O)=CN2C1=N | false | CCC1(C)CC2CC(C)CC2C1C | N=C1CN=C2SC=CN12 | 193.231 | 52.5415 | 1.13087 | 4 | 2 | 20 | 59.68 |
OCC1=NN2C(C1)=NC1=C2C=CS1 | OCC1=Nn2c(nc3sccc32)C1 | false | CCC1CC2CC3CCCC3C2C1 | C1=Nn2c(nc3sccc32)C1 | 193.231 | 51.2328 | 0.8503 | 5 | 1 | 20 | 50.41 |
CC(ON=C(C)C)C1=C(O)SN=C1 | CC(C)=NOC(C)c1cnsc1O | false | CC(C)CCC(C)C1CCCC1C | c1cnsc1 | 200.263 | 52.0618 | 2.3221 | 5 | 1 | 25 | 54.71 |
CNC(=S)NN=CC(N)COC=C | C=COCC(N)C=NNC(=S)NC | false | CCCCC(C)CCCC(C)CC | 202.283 | 57.4098 | -0.4465 | 4 | 3 | 27 | 71.67 | |
CN1CC(O)(C#C)C2=C1C(N)=CS2 | C#CC1(O)CN(C)c2c(N)csc21 | false | CCC1(C)CC(C)C2C(C)CCC21 | c1cc2c(s1)CCN2 | 194.259 | 54.7312 | 0.6009 | 4 | 2 | 23 | 49.49 |
NC1C2CC3C(COS(=O)(=O)C13)O2 | NC1C2CC3C(COS(=O)(=O)C13)O2 | true | CC1C2CC3CCC(C)(C)C1C3C2 | O=S1(=O)OCC2OC3CC2C1C3 | 205.235 | 43.4032 | -1.1704 | 5 | 1 | 24 | 78.62 |
OCS(=O)(=O)CC(=O)CC(=C)C#C | C#CC(=C)CC(=O)CS(=O)(=O)CO | false | CCC(C)CC(C)CC(C)(C)CC | 202.231 | 48.4696 | -0.5004 | 4 | 1 | 23 | 71.44 | |
O=C1N=CON1C1=CSC=C1C#N | N#Cc1cscc1-n1ocnc1=O | false | CCC1CCCC1C1CCCC1C | O=c1ncon1-c1ccsc1 | 193.187 | 44.692 | 0.75868 | 6 | 0 | 16 | 71.82 |
CC1=C(CS(=O)(=O)CC=NN1)C=N | CC1=C(C=N)CS(=O)(=O)CC=NN1 | false | CCC1CC(C)(C)CCCCC1C | O=S1(=O)CC=CNN=CC1 | 201.251 | 51.7652 | -0.08623 | 5 | 2 | 24 | 82.38 |
NC1CC1(CO)NC1=CSC(=N)N1 | N=c1[nH]c(NC2(CO)CC2N)cs1 | false | CCC1(CC2CCC(C)C2)CC1C | N=c1[nH]c(NC2CC2)cs1 | 200.267 | 50.5563 | -0.57033 | 5 | 5 | 25 | 97.92 |
NN1C(=N)N=CC(Cl)=C1C=CC=C | C=CC=Cc1c(Cl)cnc(=N)n1N | false | CCCCC1C(C)CCC(C)C1C | N=c1nccc[nH]1 | 196.641 | 52.4731 | 0.92897 | 4 | 2 | 22 | 67.69 |
O=C1ON2C(C=C1)=NNCS2(=O)=O | O=C1C=CC2=NNCS(=O)(=O)N2O1 | false | CC1CCC2CCCC(C)(C)C2C1 | O=C1C=CC2=NNCS(=O)(=O)N2O1 | 203.179 | 41.4285 | -1.4796 | 6 | 1 | 18 | 88.07 |
C(C1CO1)N1N=CNC2=C1N=CS2 | C1=NN(CC2CO2)c2ncsc2N1 | false | C1CC2CCCC2C(CC2CC2)C1 | C1=NN(CC2CO2)c2ncsc2N1 | 196.235 | 51.3147 | 0.7171 | 6 | 1 | 21 | 53.05 |
CNC1=C(COC(C)=C)C(Cl)=CO1 | C=C(C)OCc1c(Cl)coc1NC | false | CCC1CCC(C)C1CCC(C)C | c1ccoc1 | 201.653 | 52.8677 | 3.0249 | 3 | 1 | 25 | 34.4 |
CC1=NSC(=C1)C1CCC2CNC12 | Cc1cc(C2CCC3CNC32)sn1 | false | CC1CCC(C2CCC3CCC32)C1 | c1cc(C2CCC3CNC32)sn1 | 194.303 | 54.1067 | 1.91692 | 3 | 1 | 27 | 24.92 |
CCC(=O)CC(=O)N1CCS1(=O)=O | CCC(=O)CC(=O)N1CCS1(=O)=O | true | CCC(C)CC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 205.235 | 45.4148 | -0.4724 | 4 | 0 | 24 | 71.52 |
CC1(CC1NC(=S)NO)C(=C)C#N | C=C(C#N)C1(C)CC1NC(=S)NO | false | CCC(C)CC1CC1(C)C(C)CC | C1CC1 | 197.263 | 51.9209 | 0.69808 | 3 | 3 | 24 | 68.08 |
CC1=C(SC(=N1)C1(C)COC1)C#N | Cc1nc(C2(C)COC2)sc1C#N | false | CCC1CC(C2(C)CCC2)CC1C | c1csc(C2COC2)n1 | 194.259 | 49.737 | 1.6111 | 4 | 0 | 23 | 45.91 |
COCC(C)C1=C2SN=CN2N=C1 | COCC(C)c1cnn2cnsc12 | false | CCCC(C)C1CCC2CCCC21 | c1cc2sncn2n1 | 197.263 | 51.155 | 1.5407 | 5 | 0 | 24 | 39.42 |
CC1C2(CC2C(C=O)S1(=O)=O)C#C | C#CC12CC1C(C=O)S(=O)(=O)C2C | false | CCC1C2CC2(CC)C(C)C1(C)C | O=S1(=O)CC2CC2C1 | 198.243 | 47.6068 | 0.0103 | 3 | 0 | 23 | 51.21 |
CS(=O)(=O)C1CNC2C3CC1NC23 | CS(=O)(=O)C1CNC2C3CC1NC32 | false | CC(C)(C)C1CCC2C3CC1CC23 | C1CC2CC3C(N1)C3N2 | 202.279 | 49.2412 | -1.2683 | 4 | 2 | 27 | 58.2 |
CC(O)C1(C)C2C=NOS(=O)(=O)C12 | CC(O)C1(C)C2C=NOS(=O)(=O)C21 | false | CC(C)C1(C)C2CCCC(C)(C)C21 | O=S1(=O)ON=CC2CC21 | 205.235 | 45.5626 | -0.2823 | 5 | 1 | 24 | 75.96 |
O=S1(=O)CC(O1)(C=CC#C)C1CO1 | C#CC=CC1(C2CO2)CS(=O)(=O)O1 | false | CCCCC1(C2CC2)CC(C)(C)C1 | O=S1(=O)CC(C2CO2)O1 | 200.215 | 45.3158 | -0.3266 | 4 | 0 | 21 | 55.9 |
O=S1(=O)C=C(CC2=NC=NN12)C#N | N#CC1=CS(=O)(=O)n2ncnc2C1 | false | CCC1CC2CCCC2C(C)(C)C1 | O=S1(=O)C=CCc2ncnn21 | 196.191 | 41.7398 | -0.58042 | 6 | 0 | 17 | 88.64 |
ON=CCC(C#C)C1=NSC(O)=C1 | C#CC(CC=NO)c1cc(O)sn1 | false | CCCCC(CC)C1CCC(C)C1 | c1cnsc1 | 196.231 | 50.2483 | 1.4156 | 5 | 2 | 21 | 65.71 |
CS(=O)(=O)C(CC#C)(NN=C)C#C | C#CCC(C#C)(NN=C)S(C)(=O)=O | false | CCCC(CC)(CCC)C(C)(C)C | 198.247 | 52.5425 | -0.411 | 4 | 1 | 23 | 58.53 | |
O=C1N2OCCC(=O)C=CC1=NS2 | O=C1C=Cc2nsn(c2=O)OCC1 | false | CC1CCCC2CCC(CC1)C2C | O=C1C=Cc2nsn(c2=O)OCC1 | 198.203 | 46.479 | -0.2806 | 6 | 0 | 19 | 61.19 |
CC1C=CCC=C1OC1=NN=CS1 | CC1C=CCC=C1Oc1nncs1 | false | CC1CCCCC1CC1CCCC1 | C1=CCC(Oc2nncs2)=CC1 | 194.259 | 51.541 | 2.3968 | 4 | 0 | 23 | 35.01 |
CC1(N)CC2COC1(O2)S(N)(=O)=O | CC1(N)CC2COC1(S(N)(=O)=O)O2 | false | CC(C)(C)C12CCC(CC1(C)C)C2 | C1CC2OCC1O2 | 208.239 | 43.8726 | -1.5348 | 5 | 2 | 25 | 104.64 |
CC1CC2OCC2(CN1)S(O)(=O)=O | CC1CC2OCC2(S(=O)(=O)O)CN1 | false | CC1CCC2(C(C)(C)C)CCC2C1 | C1CC2OCC2CN1 | 207.251 | 46.1013 | -0.6064 | 4 | 2 | 26 | 75.63 |
N=CN1CC=CC2=C1SC(C=O)=N2 | N=CN1CC=Cc2nc(C=O)sc21 | false | CCC1CC2CCCC(CC)C2C1 | C1=Cc2ncsc2NC1 | 193.231 | 52.6652 | 1.39587 | 4 | 1 | 20 | 57.05 |
CCC1(C)CCNC1S(=O)(=O)C#N | CCC1(C)CCNC1S(=O)(=O)C#N | true | CCC(C)(C)C1CCCC1(C)CC | C1CCNC1 | 202.279 | 49.3385 | 0.61798 | 4 | 1 | 27 | 69.96 |
NCC=C1OC=C(C1=C)S(N)(=O)=O | C=c1c(S(N)(=O)=O)coc1=CCN | false | CCCC1CCC(C(C)(C)C)C1C | C=c1ccoc1=C | 202.235 | 48.3726 | -1.9235 | 4 | 2 | 23 | 99.32 |
NC1CCC11OC2=C(SC=C2)C=C1 | NC1CCC12C=Cc1sccc1O2 | false | CC1CCC12CCC1CCCC1C2 | C1=CC2(CCC2)Oc2ccsc21 | 193.271 | 53.9214 | 2.0136 | 3 | 1 | 24 | 35.25 |
NS(=O)(=O)C(=C)CC#CC=CC#C | C#CC=CC#CCC(=C)S(N)(=O)=O | false | CCCCCCCC(C)C(C)(C)C | 195.243 | 52.6132 | 0.3715 | 2 | 1 | 22 | 60.16 | |
NC(=S)NC1=CCN2CC2C1C=O | NC(=S)NC1=CCN2CC2C1C=O | true | CCC1C(CC(C)C)CCC2CC21 | C1=CCN2CC2C1 | 197.263 | 52.9191 | -0.7836 | 3 | 2 | 24 | 58.13 |
O=S(=O)(C#C)C1=COC2OC1C=C2 | C#CS(=O)(=O)C1=COC2C=CC1O2 | false | CCC(C)(C)C1CCC2CCC1C2 | C1=CC2C=CC(O1)O2 | 198.199 | 44.7218 | 0.1446 | 4 | 0 | 19 | 52.6 |
CCN1C2CC=CC2NCS1(=O)=O | CCN1C2CC=CC2NCS1(=O)=O | true | CCC1C2CCCC2CCC1(C)C | O=S1(=O)CNC2C=CCC2N1 | 202.279 | 50.6355 | -0.1041 | 3 | 1 | 27 | 49.41 |
C=C1CC2(CCN2C=N)CS1(=O)=O | C=C1CC2(CCN2C=N)CS1(=O)=O | true | CCC1CCC12CC(C)C(C)(C)C2 | C=C1CC2(CCN2)CS1(=O)=O | 200.263 | 50.3815 | 0.37017 | 3 | 1 | 25 | 61.23 |
OCCC1C(CO)CN1C(=S)NO | OCCC1C(CO)CN1C(=S)NO | true | CCCC1C(CC)CC1C(C)CC | C1CNC1 | 206.267 | 50.2928 | -1.0748 | 4 | 4 | 27 | 75.96 |
CC(O)(C#C)C(N)C1=NC(N)=CS1 | C#CC(C)(O)C(N)c1nc(N)cs1 | false | CCC(C)(C)C(C)C1CCC(C)C1 | c1cscn1 | 197.263 | 52.9116 | 0.1093 | 5 | 3 | 24 | 85.16 |
CCCCS(=O)(=O)N1CCC(=O)C1 | CCCCS(=O)(=O)N1CCC(=O)C1 | true | CCCCC(C)(C)C1CCC(C)C1 | O=C1CCNC1 | 205.279 | 49.8918 | 0.3911 | 3 | 0 | 28 | 54.45 |
CC1(O)C=CN2SC(=O)C=C2C1N | CC1(O)C=Cn2sc(=O)cc2C1N | false | CC1CC2CCC(C)(C)C(C)C2C1 | O=c1cc2n(s1)C=CCC2 | 198.247 | 51.4612 | 0.1449 | 5 | 2 | 23 | 68.25 |
CC1=C2CC(C)=CC=COC2=CS1 | CC1=CC=COc2csc(C)c2C1 | false | CC1CCCCC2CCC(C)C2C1 | C1=CCc2cscc2OC=C1 | 192.283 | 56.285 | 3.45142 | 2 | 0 | 25 | 9.23 |
CCC1=C(C)C(O)C2=C1SC(C)=C2 | CCC1=C(C)C(O)c2cc(C)sc21 | false | CCC1C(C)C(C)C2CC(C)CC12 | C1=Cc2sccc2C1 | 194.299 | 56.9008 | 3.28702 | 2 | 1 | 27 | 20.23 |
CCCNCC(=N)NS(=O)(=O)CC | CCCNCC(=N)NS(=O)(=O)CC | true | CCCCCC(C)CC(C)(C)CC | 207.299 | 53.4839 | -0.09743 | 4 | 3 | 30 | 82.05 | |
CS(=O)(=O)C1=CC23CC2CCC3C1 | CS(=O)(=O)C1=CC23CC2CCC3C1 | true | CC(C)(C)C1CC2CCC3CC23C1 | C1=CC23CC2CCC3C1 | 198.287 | 50.8078 | 1.7349 | 2 | 0 | 27 | 34.14 |
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