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(C1=NC=CS1)=C1CC2CC1C2 | CC(=C1CC2CC1C2)c1nccs1 | false | CC(C1CCCC1)C1CC2CC1C2 | C(=C1CC2CC1C2)c1nccs1 | 191.299 | 55.539 | 3.3465 | 2 | 0 | 26 | 12.89 |
COC1=C(OC=C1C#C)S(O)(=O)=O | C#Cc1coc(S(=O)(=O)O)c1OC | false | CCC1CCC(C(C)(C)C)C1CC | c1ccoc1 | 202.187 | 43.0096 | 0.5162 | 4 | 1 | 19 | 76.74 |
NC1=C2C(C3CC13)C1NC1S2(=O)=O | NC1=C2C(C3CC13)C1NC1S2(=O)=O | true | CC1C2CC2C2C3CC3C(C)(C)C12 | O=S1(=O)C2=CC3CC3C2C2NC21 | 198.247 | 45.9319 | -0.8511 | 4 | 2 | 23 | 82.1 |
O=S1(=O)NC=C2C1CCNC2C#C | C#CC1NCCC2C1=CNS2(=O)=O | false | CCC1CCCC2C1CCC2(C)C | O=S1(=O)NC=C2CNCCC21 | 198.247 | 49.1672 | -0.833 | 3 | 2 | 23 | 58.2 |
C=CC1CN2C(=S)NOCC2=CO1 | C=CC1CN2C(=S)NOCC2=CO1 | true | CCC1CCC2CCCC(C)C2C1 | S=C1NOCC2=COCCN12 | 198.247 | 51.5447 | 0.5343 | 3 | 1 | 23 | 33.73 |
C1CN1C1CC1C=CC1=NN=NS1 | C(=CC1CC1N1CC1)c1nnns1 | false | C1CCC(CCC2CC2C2CC2)C1 | C(=CC1CC1N1CC1)c1nnns1 | 194.263 | 50.206 | 0.6504 | 5 | 0 | 23 | 41.68 |
CC1CC2NC22CNS(=O)(=O)C12N | CC1CC2NC23CNS(=O)(=O)C13N | false | CC1CC2CC23CCC(C)(C)C13C | O=S1(=O)NCC23NC2CCC31 | 203.267 | 47.2766 | -1.6752 | 4 | 3 | 26 | 94.13 |
ON1C=NC2=C(Cl)C(=CN=C12)C#N | N#Cc1cnc2c(ncn2O)c1Cl | false | CCC1CCC2C(C)CCC2C1C | c1cnc2[nH]cnc2c1 | 194.581 | 44.4375 | 1.19368 | 5 | 1 | 16 | 74.73 |
CCC(N)CC1=NC(=O)NC=C1Cl | CCC(N)Cc1nc(=O)[nH]cc1Cl | false | CCC(C)CC1CC(C)CCC1C | O=c1nccc[nH]1 | 201.657 | 51.8381 | 0.7031 | 3 | 2 | 25 | 71.77 |
C=C1CCC(C#N)S(=O)(=O)C(=O)N1 | C=C1CCC(C#N)S(=O)(=O)C(=O)N1 | true | CCC1CCC(C)CC(C)C1(C)C | C=C1CCCS(=O)(=O)C(=O)N1 | 200.219 | 45.2265 | 0.31048 | 4 | 1 | 21 | 87.03 |
NC1CC1NC(=CS(O)(=O)=O)C#C | C#CC(=CS(=O)(=O)O)NC1CC1N | false | CCC(CC1CC1C)CC(C)(C)C | C1CC1 | 202.235 | 47.9807 | -0.962 | 4 | 3 | 23 | 92.42 |
CNC(=S)N1CCOCCC11CC1 | CNC(=S)N1CCOCCC12CC2 | false | CCC(C)C1CCCCCC12CC2 | C1COCCC2(CC2)N1 | 200.307 | 55.7647 | 0.7456 | 2 | 1 | 29 | 24.5 |
O=S1(=O)NNCC2C3CCN3CC12 | O=S1(=O)NNCC2C3CCN3CC21 | false | CC1(C)CCCC2C3CCC3CC21 | O=S1(=O)NNCC2C3CCN3CC21 | 203.267 | 47.3142 | -1.5033 | 4 | 2 | 26 | 61.44 |
CCC(CN)CN(N=C)S(N)(=O)=O | C=NN(CC(CC)CN)S(N)(=O)=O | false | CCC(CC)CC(CC)C(C)(C)C | 208.287 | 52.1976 | -0.9076 | 4 | 2 | 29 | 101.78 | |
NC(=N)C12CNC1C1=C(N2)C=CS1 | N=C(N)C12CNC1c1sccc1N2 | false | CC(C)C12CCC1C1CCCC1C2 | c1cc2c(s1)C1NCC1N2 | 194.263 | 53.3305 | 0.49267 | 4 | 4 | 23 | 73.93 |
NC1=C2OC3(CC3)C(=O)N2C(=N)S1 | N=c1sc(N)c2n1C(=O)C1(CC1)O2 | false | CC1CC(C)C2C1CC1(CC1)C2C | N=c1scc2n1C(=O)C1(CC1)O2 | 197.219 | 45.7956 | 0.17647 | 6 | 2 | 20 | 81.1 |
CN1C2C3CC3(O)C1S(=O)(=O)C2=C | C=C1C2C3CC3(O)C(N2C)S1(=O)=O | false | CC1C2C(C)C(C)(C)C1C1(C)CC21 | C=C1C2NC(C3CC23)S1(=O)=O | 201.247 | 46.4556 | -0.6804 | 4 | 1 | 24 | 57.61 |
CC1=NC2=C(S1)N(CCC2)C=NO | Cc1nc2c(s1)N(C=NO)CCC2 | false | CCCC1CCCC2CC(C)CC12 | c1nc2c(s1)NCCC2 | 197.263 | 52.7965 | 1.62162 | 4 | 1 | 24 | 48.72 |
CC(C)C(=N)NC1=C(SN=N1)C#N | CC(C)C(=N)Nc1nnsc1C#N | false | CCC1CCCC1CC(C)C(C)C | c1csnn1 | 195.251 | 50.8114 | 1.45495 | 5 | 2 | 22 | 85.45 |
CC1=C(N)N=C2SC(=CN12)C1CC1 | Cc1c(N)nc2sc(C3CC3)cn12 | false | CC1CC2CC(C3CC3)CC2C1C | c1cn2cc(C3CC3)sc2n1 | 193.275 | 54.1934 | 2.16382 | 4 | 1 | 24 | 43.32 |
CC1CC(C)=CCC2=C1NC(=O)S2 | CC1=CCc2sc(=O)[nH]c2C(C)C1 | false | CC1CCC2CC(C)CC2C(C)C1 | O=c1[nH]c2c(s1)CC=CCC2 | 195.287 | 55.4327 | 2.4324 | 2 | 1 | 26 | 32.86 |
CC1C=C(C)CN1C=NS(N)(=O)=O | CC1=CC(C)N(C=NS(N)(=O)=O)C1 | false | CC1CC(C)C(CCC(C)(C)C)C1 | C1=CCNC1 | 203.267 | 51.5242 | -0.1314 | 2 | 1 | 26 | 75.76 |
CCC(O)C(=N)N1CC2=NSC=C12 | CCC(O)C(=N)N1Cc2nscc21 | false | CCC(C)C(C)C1CC2CCCC21 | c1snc2c1NC2 | 197.263 | 52.3215 | 1.21127 | 4 | 2 | 24 | 60.21 |
CN(C)C(=CC=NO)S(=O)(=O)C=C | C=CS(=O)(=O)C(=CC=NO)N(C)C | false | CCCCC(C(C)C)C(C)(C)CC | 204.251 | 51.1653 | 0.4077 | 5 | 1 | 25 | 69.97 | |
CCOS(=O)(=O)NC(C)=NNC=O | CCOS(=O)(=O)NC(C)=NNC=O | true | CCCCC(C)CC(C)(C)CCC | 209.227 | 45.9902 | -1.0633 | 5 | 2 | 24 | 96.86 | |
N=C1CC2=NSC=C2C=CN1C=O | N=C1Cc2nscc2C=CN1C=O | false | CCC1CCC2CCCC2CC1C | N=C1Cc2nscc2C=CN1 | 193.231 | 50.4817 | 1.10557 | 4 | 1 | 20 | 57.05 |
N=C1C2CS(=O)(=O)C2C2=CCON12 | N=C1C2CS(=O)(=O)C2C2=CCON12 | true | CC1C2CCCC2C2C1CC2(C)C | N=C1C2CS(=O)(=O)C2C2=CCON12 | 200.219 | 44.6655 | -0.47843 | 4 | 1 | 21 | 70.46 |
CC1=C(N=CS1)C1CCN(C1)C=N | Cc1scnc1C1CCN(C=N)C1 | false | CCC1CCC(C2CCCC2C)C1 | c1nc(C2CCNC2)cs1 | 195.291 | 54.5657 | 1.84789 | 3 | 1 | 26 | 39.98 |
CC12CC1(C)N(CCO)NC(=S)N2 | CC12CC1(C)N(CCO)NC(=S)N2 | true | CCCC1CC(C)CC2(C)CC12C | S=C1NNC2CC2N1 | 201.295 | 54.0882 | -0.4055 | 3 | 3 | 28 | 47.53 |
NC12CC3NC(=S)NOC13COC2 | NC12COCC13ONC(=S)NC3C2 | false | CC1CCC23CCCC2(C)CC3C1 | S=C1NOC23COCC2CC3N1 | 201.251 | 48.8278 | -1.3655 | 4 | 3 | 24 | 68.54 |
NN=C1C=C(Cl)C=C2N1OCC2=C | C=C1COn2c1cc(Cl)cc2=NN | false | CCC1CC(C)CC2C(C)CCC12 | C=C1COn2c1cccc2=N | 197.625 | 49.6734 | 0.3713 | 4 | 1 | 21 | 52.54 |
C(C1=CN=CS1)C12CC(C1)CNC2 | c1ncc(CC23CNCC(C2)C3)s1 | false | C1CCC(CC23CCCC(C2)C3)C1 | c1ncc(CC23CNCC(C2)C3)s1 | 194.303 | 53.8447 | 1.6852 | 3 | 1 | 27 | 24.92 |
CN=C1SC=C2C(CN12)C(=O)NN | CN=c1scc2n1CC2C(=O)NN | false | CCC(C)C1CC2C(CC)CCC12 | N=c1scc2n1CC2 | 198.251 | 48.8671 | -0.8328 | 5 | 2 | 23 | 72.41 |
CC(N)C(O)C1OCC2=C1C=NS2 | CC(N)C(O)C1OCc2sncc21 | false | CC(C)C(C)C1CCC2CCCC21 | c1nsc2c1COC2 | 200.263 | 49.3002 | 0.4225 | 5 | 2 | 25 | 68.37 |
CCCC(C)C12NC(C=C1)S2(=O)=O | CCCC(C)C12C=CC(N1)S2(=O)=O | false | CCCC(C)C12CCC(C1)C2(C)C | O=S1(=O)C2C=CC1N2 | 201.291 | 51.7865 | 1.0328 | 3 | 1 | 28 | 46.17 |
CC(=C)C1C(=C)OC2=NSC(O)=C12 | C=C(C)C1C(=C)Oc2nsc(O)c21 | false | CC(C)C1C(C)CC2CCC(C)C21 | C=C1Cc2csnc2O1 | 195.243 | 51.1018 | 2.4145 | 4 | 1 | 22 | 42.35 |
CC12CC(N1)C1CC2NN1C(N)=S | CC12CC(N1)C1CC2NN1C(N)=S | true | CC(C)C1CC2CC1C1CC2(C)C1 | C1C2NNC1C1CC2N1 | 198.295 | 53.8988 | -0.6883 | 3 | 3 | 27 | 53.32 |
OCCN(CC=C)C1=NNC(=O)S1 | C=CCN(CCO)c1n[nH]c(=O)s1 | false | CCCC(CCC)C1CCC(C)C1 | O=c1[nH]ncs1 | 201.251 | 52.2305 | -0.1839 | 5 | 2 | 24 | 69.22 |
ONC(=S)N1CC(O)CC1CC#C | C#CCC1CC(O)CN1C(=S)NO | false | CCCC1CC(C)CC1C(C)CC | C1CCNC1 | 200.263 | 52.088 | -0.2914 | 3 | 3 | 25 | 55.73 |
CC=CC1CS(=O)(=O)NC(CO)=C1 | CC=CC1C=C(CO)NS(=O)(=O)C1 | false | CCCC1CC(CC)CC(C)(C)C1 | O=S1(=O)CCC=CN1 | 203.263 | 50.3953 | -0.0121 | 3 | 2 | 26 | 66.4 |
CC1(C)OC(C=C1)C(N)S(N)(=O)=O | CC1(C)C=CC(C(N)S(N)(=O)=O)O1 | false | CC(C1CCC(C)(C)C1)C(C)(C)C | C1=CCOC1 | 206.267 | 49.1746 | -0.7067 | 4 | 2 | 27 | 95.41 |
CC1CC(CC2=NC=NS2)N1C=O | CC1CC(Cc2ncns2)N1C=O | false | CCC1C(C)CC1CC1CCCC1 | c1nsc(CC2CCN2)n1 | 197.263 | 49.383 | 0.6998 | 4 | 0 | 24 | 46.09 |
CNNS(=O)(=O)C(C#C)=C(C)NC | C#CC(=C(C)NC)S(=O)(=O)NNC | false | CCCC(C)(C)C(CC)C(C)CC | 203.267 | 51.7079 | -0.8757 | 4 | 3 | 26 | 70.23 | |
CCC(C#N)C(CO)S(=O)(=O)C=O | CCC(C#N)C(CO)S(=O)(=O)C=O | true | CCC(CC)C(CC)C(C)(C)CC | 205.235 | 45.9381 | -0.49792 | 5 | 1 | 24 | 95.23 | |
CCC=C(C1CN1)C1=CNSC1=N | CCC=C(c1c[nH]sc1=N)C1CN1 | false | CCCC(C1CC1)C1CCCC1C | C=C(c1c[nH]sc1=N)C1CN1 | 195.291 | 54.5831 | 1.32087 | 3 | 3 | 26 | 61.58 |
CNC1=C(C)N(C(C)CN)C(=N)S1 | CNc1sc(=N)n(C(C)CN)c1C | false | CCC(C)C1C(C)CC(CC)C1C | N=c1[nH]ccs1 | 200.311 | 56.2128 | 0.89889 | 5 | 3 | 29 | 66.83 |
CC1(CCC1CNC(=S)NN)C=C | C=CC1(C)CCC1CNC(=S)NN | false | CCC(C)CCC1CCC1(C)CC | C1CCC1 | 199.323 | 58.9518 | 0.9265 | 2 | 3 | 30 | 50.08 |
CNCC1(CC1)N=C1CNC(=S)N1 | CNCC1(N=C2CNC(=S)N2)CC1 | false | CCCC1(CC2CCC(C)C2)CC1 | S=C1NCC(=NC2CC2)N1 | 198.295 | 57.0631 | -0.3854 | 3 | 3 | 27 | 48.45 |
N#CC#CC1=CSC2=C1ONC=C2 | N#CC#Cc1csc2c1ONC=C2 | false | CCCCC1CCC2CCCCC12 | C1=Cc2sccc2ON1 | 188.211 | 49.6077 | 1.49088 | 4 | 1 | 17 | 45.05 |
C1C2CCC3C(CC4=CSC=C34)C12 | c1scc2c1CC1C2CCC2CC21 | false | C1CC2CC3C4CC4CCC3C2C1 | c1scc2c1CC1C2CCC2CC21 | 190.311 | 55.085 | 3.4339 | 1 | 0 | 27 | 0 |
CC1CCCCN=C2SN1C(N)=N2 | CC1CCCCN=C2N=C(N)N1S2 | false | CC1CCCCCC2CC(C)C1C2 | C1=NC2=NCCCCCN1S2 | 198.295 | 56.6674 | 1.1933 | 5 | 1 | 27 | 53.98 |
CCC1(C=NNC(=S)NC1=C)C#C | C#CC1(CC)C=NNC(=S)NC1=C | false | CCC1(CC)CCCC(C)CC1C | C=C1CC=NNC(=S)N1 | 193.275 | 58.0584 | 0.9932 | 2 | 2 | 24 | 36.42 |
C=C1C=CCCC(=C1)C1=NSC=C1 | C=C1C=CCCC(c2ccsn2)=C1 | false | CC1CCCCC(C2CCCC2)C1 | C=C1C=CCCC(c2ccsn2)=C1 | 189.283 | 57.605 | 3.4327 | 2 | 0 | 24 | 12.89 |
CC1C2C3ONS(=O)(=O)C3CC12C | CC1C2C3ONS(=O)(=O)C3CC12C | true | CC1C2C3CCC(C)(C)C3CC12C | O=S1(=O)NOC2C3CC3CC21 | 203.263 | 46.0945 | 0.2641 | 3 | 1 | 26 | 55.4 |
NCC1(N)C2NC2C2=C1C(=O)NS2 | NCC1(N)c2c(s[nH]c2=O)C2NC21 | false | CCC1(C)C2CC2C2CCC(C)C21 | O=c1[nH]sc2c1CC1NC21 | 198.251 | 49.5242 | -1.4244 | 5 | 4 | 23 | 106.84 |
CNC(=O)C#CC1CS(=O)(=O)N1N | CNC(=O)C#CC1CS(=O)(=O)N1N | true | CCC(C)CCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 203.223 | 45.4439 | -2.3765 | 4 | 2 | 22 | 92.5 |
OCC1=CC(=C)NC(=S)NC(=C)O1 | C=c1cc(CO)oc(=C)[nH]c(=S)[nH]1 | false | CCC1CC(C)CC(C)CC(C)C1 | C=c1ccoc(=C)[nH]c(=S)[nH]1 | 198.247 | 52.0882 | 0.10259 | 3 | 3 | 23 | 64.95 |
ClC1=CC2=CN=CN2C2=C1N=NO2 | Clc1cc2cncn2c2onnc12 | false | CC1CC2CCCC2C2CCCC12 | c1cc2cncn2c2onnc12 | 194.581 | 45.564 | 1.5239 | 5 | 0 | 16 | 56.22 |
ClC1=CN2CCOC(=O)NCC2=C1 | O=C1NCc2cc(Cl)cn2CCO1 | false | CC1CCCC2CC(C)CC2CC1 | O=C1NCc2cccn2CCO1 | 200.625 | 47.6297 | 1.3813 | 3 | 1 | 22 | 43.26 |
CC1C2CC(=CC12)N(O)C(=S)NN | CC1C2C=C(N(O)C(=S)NN)CC12 | false | CCC(C)C(C)C1CC2C(C)C2C1 | C1=CC2CC2C1 | 199.279 | 52.3906 | 0.5955 | 3 | 3 | 26 | 61.52 |
CCC(NC)C1=C(C)N(O)C(=N)S1 | CCC(NC)c1sc(=N)n(O)c1C | false | CCC(CC)C1CC(C)C(C)C1C | N=c1[nH]ccs1 | 201.295 | 52.1769 | 1.24529 | 5 | 3 | 28 | 61.04 |
CCC12NNC(=S)NN=C1CC=C2 | CCC12C=CCC1=NNC(=S)NN2 | false | CCC12CCCC1CCC(C)CC2 | S=C1NN=C2CC=CC2NN1 | 196.279 | 56.2191 | 0.4334 | 3 | 3 | 25 | 48.45 |
COCC#CS(=O)(=O)OC(=C)C#N | C=C(C#N)OS(=O)(=O)C#CCOC | false | CCCCCC(C)(C)CC(C)CC | 201.203 | 44.4098 | -0.02262 | 5 | 0 | 20 | 76.39 | |
CN(C)CC1(C)C2CC(C2)S1(=O)=O | CN(C)CC1(C)C2CC(C2)S1(=O)=O | true | CC(C)CC1(C)C2CC(C2)C1(C)C | O=S1(=O)CC2CC1C2 | 203.307 | 52.3908 | 0.5137 | 3 | 0 | 30 | 37.38 |
CC(O)C12CC1C(=C)C=CS2(=O)=O | C=C1C=CS(=O)(=O)C2(C(C)O)CC12 | false | CC1CCC(C)(C)C2(C(C)C)CC12 | C=C1C=CS(=O)(=O)C2CC12 | 200.259 | 49.7186 | 0.6242 | 3 | 1 | 25 | 54.37 |
CCC(CC1CN1)C1=CSNC1=O | CCC(CC1CN1)c1cs[nH]c1=O | false | CCC(CC1CC1)C1CCCC1C | O=c1[nH]scc1CCC1CN1 | 198.291 | 54.3794 | 1.2919 | 3 | 2 | 27 | 54.8 |
CN1C=NS(=O)(=O)NCC(=C)C=N1 | C=C1C=NN(C)C=NS(=O)(=O)NC1 | false | CC1CCC(C)CCC(C)(C)CC1 | C=C1C=NNC=NS(=O)(=O)NC1 | 202.239 | 50.8095 | -0.6635 | 4 | 1 | 23 | 74.13 |
CC(C(=O)C#C)C1=C(C)C(C)=CS1 | C#CC(=O)C(C)c1scc(C)c1C | false | CCC(C)C(C)C1CCC(C)C1C | c1ccsc1 | 192.283 | 56.048 | 2.67074 | 2 | 0 | 25 | 17.07 |
C=CC1=C(SC=N1)C1CC2CC2C1 | C=Cc1ncsc1C1CC2CC2C1 | false | CCC1CCCC1C1CC2CC2C1 | c1ncc(C2CC3CC3C2)s1 | 191.299 | 55.777 | 3.2996 | 2 | 0 | 26 | 12.89 |
O=C(CCOCC1=CSN=C1)C#C | C#CC(=O)CCOCc1cnsc1 | false | CCC(C)CCCCC1CCCC1 | c1cnsc1 | 195.243 | 50.227 | 1.2521 | 4 | 0 | 22 | 39.19 |
CC12C3C4C=CC1C(CN23)S4(=O)=O | CC12C3C=CC4C1N2CC3S4(=O)=O | false | CC1(C)C2CC3C4C1CCC2C34C | O=S1(=O)C2C=CC3C4C2N4CC31 | 197.259 | 48.0248 | -0.2055 | 3 | 0 | 24 | 37.15 |
CC(C#N)=C(C)C#CC1=NSN=N1 | CC(C#N)=C(C)C#Cc1nnsn1 | false | CCC(C)C(C)CCC1CCCC1 | c1nnsn1 | 190.231 | 48.569 | 1.14458 | 5 | 0 | 19 | 62.46 |
CC1CNN(CC1C=NO)C(N)=S | CC1CNN(C(N)=S)CC1C=NO | false | CCCC1CC(C(C)C)CCC1C | C1CCNNC1 | 202.283 | 54.4266 | -0.2375 | 4 | 3 | 27 | 73.88 |
CC#CC(C)NCC(=O)S(C)(=O)=O | CC#CC(C)NCC(=O)S(C)(=O)=O | true | CCCC(C)CCC(C)C(C)(C)C | 203.263 | 50.7655 | -0.441 | 4 | 1 | 26 | 63.24 | |
CC1C=C(C)C2(COC12)NC(N)=S | CC1=CC(C)C2OCC12NC(N)=S | false | CC(C)CC12CCC1C(C)CC2C | C1=CC2COC2C1 | 198.291 | 55.3131 | 0.5532 | 2 | 2 | 27 | 47.28 |
CC1C(C=O)C2=C(SN=N2)C1C#C | C#CC1c2snnc2C(C=O)C1C | false | CCC1C(C)C(CC)C2CCCC12 | C1Cc2nnsc2C1 | 192.243 | 49.452 | 1.1871 | 4 | 0 | 21 | 42.85 |
CC12CC3OCCC3(C1)S(=O)(=O)C2 | CC12CC3OCCC3(C1)S(=O)(=O)C2 | true | CC12CC3CCCC3(C1)C(C)(C)C2 | O=S1(=O)CC2CC3OCCC31C2 | 202.275 | 48.2158 | 0.7426 | 3 | 0 | 27 | 43.37 |
NCC(=C)CC(=C)C1=CNSC1=O | C=C(CN)CC(=C)c1c[nH]sc1=O | false | CCC(C)CC(C)C1CCCC1C | O=c1cc[nH]s1 | 196.275 | 56.7851 | 1.3546 | 3 | 2 | 25 | 58.88 |
CCC(O)C(C)C(=O)S(=O)(=O)NC | CCC(O)C(C)C(=O)S(=O)(=O)NC | true | CCC(C)C(C)C(C)C(C)(C)CC | 209.267 | 48.4483 | -0.5308 | 4 | 2 | 28 | 83.47 | |
CCC(C)CCC(=C)S(=O)(=O)C=O | C=C(CCC(C)CC)S(=O)(=O)C=O | false | CCC(C)CCC(C)C(C)(C)CC | 204.291 | 53.4993 | 1.9314 | 3 | 0 | 29 | 51.21 | |
CCC(C)N(O)C(=S)N1N=CC=N1 | CCC(C)N(O)C(=S)n1nccn1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1cn[nH]n1 | 200.267 | 51.3965 | 0.9008 | 5 | 1 | 25 | 54.18 |
CC1(O)C2NC(=N)CNC(=S)NC12 | CC1(O)C2NC(=N)CNC(=S)NC21 | false | CC1CCC(C)CC2C(C1)C2(C)C | N=C1CNC(=S)NC2CC2N1 | 200.267 | 52.7986 | -1.46723 | 3 | 5 | 25 | 80.17 |
C=C1C(CCCCS1(=O)=O)N1CC1 | C=C1C(N2CC2)CCCCS1(=O)=O | false | CC1C(C2CC2)CCCCC1(C)C | C=C1C(N2CC2)CCCCS1(=O)=O | 201.291 | 52.1388 | 0.783 | 3 | 0 | 28 | 37.15 |
CN=C1C=C(SN1O)C#CC(C)O | CN=c1cc(C#CC(C)O)sn1O | false | CCC1CC(CCC(C)C)CC1C | N=c1ccs[nH]1 | 198.247 | 49.5393 | 0.0497 | 5 | 2 | 23 | 57.75 |
CN(C=N)N=CC#CC1=CSC=C1 | CN(C=N)N=CC#Cc1ccsc1 | false | CCC(C)CCCCC1CCCC1 | c1ccsc1 | 191.259 | 56.2357 | 1.62427 | 3 | 1 | 22 | 39.45 |
CC1COC(C2=CC=CS2)C(C)=C1 | CC1=CC(C)COC1c1cccs1 | false | CC1CCC(C2CCCC2)C(C)C1 | C1=CC(c2cccs2)OCC1 | 194.299 | 55.933 | 3.4018 | 2 | 0 | 27 | 9.23 |
OCCNNS(=O)(=O)NCCC=C | C=CCCNS(=O)(=O)NNCCO | false | CCCCCC(C)(C)CCCCC | 209.271 | 49.9607 | -1.5166 | 4 | 4 | 28 | 90.46 | |
C=CCC1=NC2=C(N1)SC=C2C=C | C=CCc1nc2c(C=C)csc2[nH]1 | false | CCCC1CC2CCC(CC)C2C1 | c1nc2ccsc2[nH]1 | 190.271 | 57.9627 | 2.9959 | 2 | 1 | 23 | 28.68 |
CNC1C(N)CCC2=NSC(C)=C12 | CNC1c2c(nsc2C)CCC1N | false | CCC1C(C)CCC2CCC(C)C21 | c1snc2c1CCCC2 | 197.307 | 54.9481 | 0.98552 | 4 | 2 | 28 | 50.94 |
CC(O)C(C)C1CC2=CSC(O)=C12 | CC(O)C(C)C1Cc2csc(O)c21 | false | CC(C)C(C)C1CC2CCC(C)C21 | c1scc2c1CC2 | 198.287 | 53.2736 | 2.1103 | 3 | 2 | 27 | 40.46 |
CN(NC(=O)C#C)C1=CC(C)=CS1 | C#CC(=O)NN(C)c1cc(C)cs1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1ccsc1 | 194.259 | 54.4347 | 1.15712 | 3 | 1 | 23 | 32.34 |
CN1CC2CC2C2=C(C1)NC=C2Cl | CN1Cc2[nH]cc(Cl)c2C2CC2C1 | false | CC1CC2CC2C2C(C)CCC2C1 | c1cc2c([nH]1)CNCC1CC21 | 196.681 | 52.9847 | 2.217 | 1 | 1 | 26 | 19.03 |
OCC12OCC1C1=C(Cl)C(Cl)=C2N1 | OCC12OCC1c1[nH]c2c(Cl)c1Cl | false | CCC12CCC1C1CC2C(C)C1C | c1cc2[nH]c1C1COC21 | 220.055 | 48.2695 | 1.6365 | 2 | 2 | 20 | 45.25 |
CC#CC1NC(CO)C2=NSN=C12 | CC#CC1NC(CO)c2nsnc21 | false | CCCC1CC(CC)C2CCCC12 | C1NCc2nsnc21 | 195.247 | 49.0625 | 0.2391 | 5 | 2 | 22 | 58.04 |
CNS(=O)(=O)C1C2CC(C2=O)C1=O | CNS(=O)(=O)C1C(=O)C2CC1C2=O | false | CCC(C)(C)C1C(C)C2CC1C2C | O=C1CC2CC1C2=O | 203.219 | 43.3785 | -1.3079 | 4 | 1 | 22 | 80.31 |
NC1COC2=C1C1=CSC=C1C2N | NC1COC2=C1c1cscc1C2N | false | CC1CCC2C(C)C3CCCC3C12 | c1scc2c1CC1=C2CCO1 | 194.259 | 52.0948 | 0.8301 | 4 | 2 | 23 | 61.27 |
CCC1=NOC2CC(NC1)S2(=O)=O | CCC1=NOC2CC(NC1)S2(=O)=O | true | CCC1CCC2CC(CC1)C2(C)C | O=S1(=O)C2CC1ON=CCN2 | 204.251 | 47.9265 | -0.1571 | 5 | 1 | 25 | 67.76 |
O=S1(=O)C2C=CCC2=CCC11CO1 | O=S1(=O)C2C=CCC2=CCC12CO2 | false | CC1(C)C2CCCC2CCC12CC2 | O=S1(=O)C2C=CCC2=CCC12CO2 | 198.243 | 47.8478 | 0.7863 | 3 | 0 | 23 | 46.67 |
CC1OS(=O)(=O)C(O)C1CCCO | CC1OS(=O)(=O)C(O)C1CCCO | true | CCCCC1C(C)CC(C)(C)C1C | O=S1(=O)CCCO1 | 210.251 | 45.2834 | -0.558 | 5 | 2 | 27 | 83.83 |
CC(N=O)=C1NS(=O)(=O)C=C1C#N | CC(N=O)=C1NS(=O)(=O)C=C1C#N | true | CCC(C)C1CC(C)(C)CC1CC | C=C1C=CS(=O)(=O)N1 | 199.191 | 44.2465 | 0.32478 | 5 | 1 | 18 | 99.39 |
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