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)(N)CC=NN(C=C)C(N)=S | C=CN(N=CCC(C)(C)N)C(N)=S | false | CCC(CCCC(C)(C)C)C(C)C | 200.311 | 60.1968 | 0.7887 | 3 | 2 | 29 | 67.64 | |
OCC(NCC1=CSNC1=O)C=O | O=CC(CO)NCc1cs[nH]c1=O | false | CCC(CC)CCC1CCCC1C | O=c1ccs[nH]1 | 202.235 | 48.7172 | -0.9142 | 5 | 3 | 23 | 82.19 |
COC1=C(OC(C)=C1Cl)C(=C)C=C | C=CC(=C)c1oc(C)c(Cl)c1OC | false | CCC(C)C1CC(C)C(C)C1CC | c1ccoc1 | 198.649 | 54.238 | 3.44922 | 2 | 0 | 24 | 22.37 |
OS(=O)(=O)C1CCNCCCCO1 | O=S(=O)(O)C1CCNCCCCO1 | false | CC(C)(C)C1CCCCCCCC1 | C1CCOCCCNC1 | 209.267 | 48.0093 | -0.0096 | 4 | 2 | 28 | 75.63 |
CC1=CC2=C3C=C(C)SN3N=C2C1 | CC1=Cc2c(nn3sc(C)cc23)C1 | false | CC1CC2CC3CC(C)CC3C2C1 | C1=Cc2c(nn3sccc23)C1 | 190.271 | 55.161 | 2.66362 | 3 | 0 | 23 | 17.3 |
CC1CCC2=NC=C(OCCO1)S2 | CC1CCc2ncc(s2)OCCO1 | false | CC1CCCCC2CCC(CC1)C2 | c1nc2sc1OCCOCCC2 | 199.275 | 51.344 | 1.8732 | 4 | 0 | 26 | 31.35 |
NC1=NC2=C(S1)C(C=C)=C(N2)C=O | C=Cc1c(C=O)[nH]c2nc(N)sc12 | false | CCC1CC2CC(C)CC2C1CC | c1cc2scnc2[nH]1 | 193.231 | 53.8616 | 1.6621 | 4 | 2 | 20 | 71.77 |
CCC1=CC(O)(C=C)C2=NSN=C12 | C=CC1(O)C=C(CC)c2nsnc21 | false | CCC1CC(C)(CC)C2CCCC12 | C1=Cc2nsnc2C1 | 194.259 | 52.2708 | 1.7187 | 4 | 1 | 23 | 46.01 |
CCC(C)C=CN1NSC(=O)C1=N | CCC(C)C=Cn1[nH]sc(=O)c1=N | false | CCC(C)CCC1CCC(C)C1C | N=c1[nH][nH]sc1=O | 199.279 | 53.5694 | 1.23417 | 4 | 2 | 26 | 61.64 |
CC1CC1C1=C(C=C)N(N)C=C1Cl | C=Cc1c(C2CC2C)c(Cl)cn1N | false | CCC1C(C)CC(C)C1C1CC1C | c1cc(C2CC2)c[nH]1 | 196.681 | 56.2054 | 2.6217 | 2 | 1 | 26 | 30.95 |
S=C1NC2(CNC2)C2(CC#N)CN12 | N#CCC12CN1C(=S)NC21CNC1 | false | CCCC12CC1C(C)CC21CCC1 | S=C1NC2(CNC2)C2CN12 | 194.263 | 51.0014 | -0.81542 | 3 | 2 | 23 | 50.86 |
C1CN1C1=CSC2=C1C=CCOC2 | C1=Cc2c(N3CC3)csc2COC1 | false | C1CCC2CCC(C3CC3)C2CC1 | C1=Cc2c(N3CC3)csc2COC1 | 193.271 | 55.222 | 2.1115 | 3 | 0 | 24 | 12.24 |
CC1NC2C3NC3CNC(=S)NC12 | CC1NC2C1NC(=S)NCC1NC12 | false | CC1CCC2CC2C2CC(C)C2C1 | S=C1NCC2NC2C2NCC2N1 | 198.295 | 54.6218 | -1.4666 | 3 | 4 | 27 | 58.03 |
C1C2ON=C3NC4=C(SC=C4)C3C12 | c1cc2c(s1)C1C(=NOC3CC31)N2 | false | C1CC2CC3CCC4CC4C3C2C1 | c1cc2c(s1)C1C(=NOC3CC31)N2 | 192.243 | 51.0977 | 1.9894 | 4 | 1 | 21 | 33.62 |
CC(C)C1=C2SN=C(N)C2=NN1C | CC(C)c1c2snc(N)c2nn1C | false | CC(C)C1C(C)CC2C(C)CCC21 | c1nsc2c[nH]nc12 | 196.279 | 54.8874 | 1.7354 | 5 | 1 | 25 | 56.73 |
CC(=C)NC(=S)N(O)CC=CCO | C=C(C)NC(=S)N(O)CC=CCO | false | CCCCCC(C)C(C)CC(C)C | 202.279 | 55.266 | 0.6342 | 3 | 3 | 27 | 55.73 | |
NN=C(C#C)C1=C(N)C=C(CO)S1 | C#CC(=NN)c1sc(CO)cc1N | false | CCC1CC(C)C(C(CC)CC)C1 | c1ccsc1 | 195.247 | 54.2116 | 0.1186 | 5 | 3 | 22 | 84.63 |
CC#CC=CC1=CC2=C(S1)C=CN2 | CC#CC=Cc1cc2[nH]ccc2s1 | false | CCCCCC1CC2CCCC2C1 | c1cc2sccc2[nH]1 | 187.267 | 58.6597 | 3.2659 | 1 | 1 | 22 | 15.79 |
CC=CC1CC1C1=CSC(O)=C1N | CC=CC1CC1c1csc(O)c1N | false | CCCC1CC1C1CCC(C)C1C | c1cc(C2CC2)cs1 | 195.287 | 56.0582 | 2.7155 | 3 | 2 | 26 | 46.25 |
CC(=O)C1=CSC2=C1C1OC2C1O | CC(=O)c1csc2c1C1OC2C1O | false | CC(C)C1CCC2C3CC(C3C)C12 | c1cc2c(s1)C1CC2O1 | 196.227 | 46.8973 | 1.4376 | 4 | 1 | 21 | 46.53 |
CCCC1(NCCS1(=O)=O)C=CC | CC=CC1(CCC)NCCS1(=O)=O | false | CCCC1(CCC)CCCC1(C)C | O=S1(=O)CCNC1 | 203.307 | 54.2425 | 1.0769 | 3 | 1 | 30 | 46.17 |
CC1OC(C(N)C2=NC=CS2)C1C | CC1OC(C(N)c2nccs2)C1C | false | CC1CC(C(C)C2CCCC2)C1C | c1csc(CC2CCO2)n1 | 198.291 | 52.5414 | 1.5663 | 4 | 1 | 27 | 48.14 |
CC1CCC(N1)=NOC1=CN=CS1 | CC1CCC(=NOc2cncs2)N1 | false | CC1CCC(CCC2CCCC2)C1 | c1ncc(ON=C2CCCN2)s1 | 197.263 | 52.0087 | 1.6073 | 4 | 1 | 24 | 46.51 |
COC1=C(CN(C)C(C)C)N=CS1 | COc1scnc1CN(C)C(C)C | false | CCC1CCCC1CC(C)C(C)C | c1cscn1 | 200.307 | 55.269 | 1.9919 | 4 | 0 | 29 | 25.36 |
OCCS(=O)(=O)C1(CCC1=O)C=C | C=CC1(S(=O)(=O)CCO)CCC1=O | false | CCCC(C)(C)C1(CC)CCC1C | O=C1CCC1 | 204.247 | 48.0416 | -0.3188 | 4 | 1 | 25 | 71.44 |
CN(C)C1C(O)C1NC(=S)NN=C | C=NNC(=S)NC1C(O)C1N(C)C | false | CCCC(C)CC1C(C)C1C(C)C | C1CC1 | 202.283 | 55.6882 | -1.2606 | 4 | 3 | 27 | 59.89 |
NC(=S)NC=C1CNC2CC1C=C2 | NC(=S)NC=C1CNC2C=CC1C2 | false | CC(C)CCC1CCC2CCC1C2 | C=C1CNC2C=CC1C2 | 195.291 | 57.0418 | 0.2514 | 2 | 3 | 26 | 50.08 |
CCC(=N)N1NC(=S)NC1=CC#C | C#CC=C1NC(=S)NN1C(=N)CC | false | CCCC1CC(C)CC1C(C)CC | C=C1NNC(=S)N1 | 194.263 | 55.6421 | 0.54297 | 2 | 3 | 23 | 51.15 |
NC1=CC(Cl)=C2CCNC2=NC1=O | Nc1cc(Cl)c2c(nc1=O)NCC2 | false | CC1CC(C)C2CCCC2CC1C | O=c1cccc2c(n1)NCC2 | 197.625 | 52.1231 | 0.6454 | 4 | 2 | 21 | 68.01 |
NNS(=O)(=O)C(O)CC1(CN1)C#C | C#CC1(CC(O)S(=O)(=O)NN)CN1 | false | CCC1(CC(C)C(C)(C)CC)CC1 | C1CN1 | 205.239 | 46.4334 | -2.5368 | 5 | 4 | 24 | 114.36 |
ClC1=C2N(CCN2N=C1C=O)C=N | N=CN1CCn2nc(C=O)c(Cl)c21 | false | CCC1CC2CCC(CC)C2C1C | c1cc2n(n1)CCN2 | 198.613 | 48.7542 | 0.77607 | 4 | 1 | 20 | 61.98 |
NC(=S)NC1=CC2CNC2C1C#N | N#CC1C(NC(N)=S)=CC2CNC21 | false | CCC1C(CC(C)C)CC2CCC21 | C1=CC2CNC2C1 | 194.263 | 52.3878 | -0.55512 | 3 | 3 | 23 | 73.87 |
NCC1OC2C1CNC1=C2SC=C1 | NCC1OC2c3sccc3NCC12 | false | CCC1CC2C3CCCC3CCC12 | c1cc2c(s1)C1OCC1CN2 | 196.275 | 52.9671 | 1.1884 | 4 | 2 | 25 | 47.28 |
O=S1(=O)NCCN(N1)C1=NCCC1 | O=S1(=O)NCCN(C2=NCCC2)N1 | false | CC1(C)CCCC(C2CCCC2)C1 | O=S1(=O)NCCN(C2=NCCC2)N1 | 204.255 | 48.3002 | -1.1667 | 4 | 2 | 25 | 73.8 |
CN1C2CC3NC2(CNC1=S)C=C3 | CN1C(=S)NCC23C=CC(CC12)N3 | false | CC1CCC23CCC(CC2C1C)C3 | S=C1NCC23C=CC(CC2N1)N3 | 195.291 | 55.5634 | -0.1546 | 2 | 2 | 26 | 27.3 |
CC1(CCO)C(=O)C2CN2S1(=O)=O | CC1(CCO)C(=O)C2CN2S1(=O)=O | true | CCCC1(C)C(C)C2CC2C1(C)C | O=C1CS(=O)(=O)N2CC12 | 205.235 | 44.5286 | -1.2758 | 4 | 1 | 24 | 74.45 |
CN=CNC(=S)N(O)CC1CC1C | CN=CNC(=S)N(O)CC1CC1C | true | CCCCC(C)C(C)CC1CC1C | C1CC1 | 201.295 | 55.9132 | 0.8662 | 3 | 2 | 28 | 47.86 |
NC(=N)NC1=CC2=C(C1)NC(=O)S2 | N=C(N)NC1=Cc2sc(=O)[nH]c2C1 | false | CC(C)CC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)C=CC2 | 196.235 | 51.6705 | -0.18353 | 3 | 4 | 21 | 94.76 |
CCNC1=NN=C(S1)C(C)C1CC1 | CCNc1nnc(C(C)C2CC2)s1 | false | CCCC1CCC(C(C)C2CC2)C1 | c1nnc(CC2CC2)s1 | 197.307 | 55.2117 | 2.4834 | 4 | 1 | 28 | 37.81 |
N=CC=CNOC1CCOS1(=O)=O | N=CC=CNOC1CCOS1(=O)=O | true | CCCCCCC1CCCC1(C)C | O=S1(=O)CCCO1 | 206.223 | 45.4212 | -0.25293 | 6 | 2 | 23 | 88.48 |
NC1=CS(=O)(=O)C2=NC(=O)NC=C12 | NC1=CS(=O)(=O)c2nc(=O)[nH]cc21 | false | CC1CCC2C(C)CC(C)(C)C2C1 | O=c1nc2c(c[nH]1)C=CS2(=O)=O | 199.191 | 44.2079 | -1.1857 | 5 | 2 | 18 | 105.91 |
ClC1=CN2N=C3CNNC3=CC2=C1 | Clc1cc2cc3c(nn2c1)CNN3 | false | CC1CC2CC3CCCC3CC2C1 | c1cc2cc3c(nn2c1)CNN3 | 194.625 | 50.6644 | 1.4178 | 4 | 2 | 20 | 41.36 |
CNC12CNC(=O)C1CNS2(=O)=O | CNC12CNC(=O)C1CNS2(=O)=O | true | CCC12CCC(C)C1CCC2(C)C | O=C1NCC2C1CNS2(=O)=O | 205.239 | 45.2129 | -2.4189 | 4 | 3 | 24 | 87.3 |
NC1=C(SC=C1O)C#CC#CCO | Nc1c(O)csc1C#CC#CCO | false | CCCCCCC1CCC(C)C1C | c1ccsc1 | 193.227 | 52.136 | 0.3831 | 4 | 3 | 20 | 66.48 |
NC1C2C=NNCC3=C(C=NS3)C12 | NC1C2C=NNCc3sncc3C12 | false | CC1C2CCCCC3CCCC3C12 | C1=NNCc2sncc2C2CC12 | 194.263 | 51.6521 | 0.2728 | 5 | 2 | 23 | 63.3 |
COS(=O)(=O)C1OC(C=C1C)=NN | COS(=O)(=O)C1OC(=NN)C=C1C | false | CCC1CC(C)C(C(C)(C)CC)C1 | N=C1C=CCO1 | 206.223 | 46.1812 | -0.4626 | 6 | 1 | 23 | 90.98 |
CC12CC1NN(C=CC2)S(N)(=O)=O | CC12CC=CN(S(N)(=O)=O)NC1C2 | false | CC(C)(C)C1CCCC2(C)CC2C1 | C1=CNNC2CC2C1 | 203.267 | 48.3509 | -0.3075 | 3 | 2 | 26 | 75.43 |
CC(O)C1CONC(=S)N1C1CC1 | CC(O)C1CONC(=S)N1C1CC1 | true | CC(C)C1CCCC(C)C1C1CC1 | S=C1NOCCN1C1CC1 | 202.279 | 52.0155 | 0.0199 | 3 | 2 | 27 | 44.73 |
C=C(N1SC(=O)N=C1)C1=NOC=C1 | C=C(c1ccon1)n1cnc(=O)s1 | false | CC1CCC(C(C)C2CCCC2)C1 | C=C(c1ccon1)n1cnc(=O)s1 | 195.203 | 47.309 | 0.8118 | 6 | 0 | 18 | 60.92 |
O=C1OCC(C2=NSN=N2)C11CC1 | O=C1OCC(c2nnsn2)C12CC2 | false | CC1CCC(C2CCCC2)C12CC2 | O=C1OCC(c2nnsn2)C12CC2 | 197.219 | 43.071 | 0.3537 | 6 | 0 | 20 | 64.97 |
OC1C2CN3CCC2NS(=O)(=O)C13 | O=S1(=O)NC2CCN3CC2C(O)C31 | false | CC1C2CC3CCC2CC(C)(C)C31 | O=S1(=O)NC2CCN3CC2CC31 | 204.251 | 45.3183 | -1.6895 | 4 | 2 | 25 | 69.64 |
NC1CC2=CNC(=C12)C1=NC=CS1 | NC1Cc2c[nH]c(-c3nccs3)c21 | false | CC1CC2CCC(C3CCCC3)C12 | c1csc(-c2[nH]cc3c2CC3)n1 | 191.259 | 52.5331 | 1.6941 | 3 | 2 | 22 | 54.7 |
NC(=N)N(C=CC=O)C1=CSC=N1 | N=C(N)N(C=CC=O)c1cscn1 | false | CCCCC(C(C)C)C1CCCC1 | c1cscn1 | 196.235 | 51.7111 | 0.55557 | 4 | 2 | 21 | 83.07 |
CONC(=S)NC(=NC=N)C#CC | CC#CC(=NC=N)NC(=S)NOC | false | CCCC(C)CC(CCC)CCC | 198.251 | 55.5471 | 0.04077 | 3 | 3 | 23 | 69.5 | |
CCC1(C)OCC2C1COS2(=O)=O | CCC1(C)OCC2C1COS2(=O)=O | true | CCC1(C)CCC2C1CCC2(C)C | O=S1(=O)OCC2COCC21 | 206.263 | 46.7978 | 0.5301 | 4 | 0 | 27 | 52.6 |
C=C1CC2CC3=NC(=N)SN3N2C1 | C=C1CC2Cc3nc(=N)sn3N2C1 | false | CC1CC2CC3CC(C)CC3C2C1 | C=C1CC2Cc3nc(=N)sn3N2C1 | 194.263 | 50.2917 | 0.24667 | 5 | 1 | 23 | 44.91 |
CNN=CC1OCC1CNC(N)=S | CNN=CC1OCC1CNC(N)=S | true | CCCCC1CCC1CCC(C)C | C1COC1 | 202.283 | 55.5698 | -0.9602 | 4 | 3 | 27 | 71.67 |
O=C(C1CC2CN2C1)C1=NC=CS1 | O=C(c1nccs1)C1CC2CN2C1 | false | CC(C1CCCC1)C1CC2CC2C1 | O=C(c1nccs1)C1CC2CN2C1 | 194.259 | 49.9125 | 1.0299 | 4 | 0 | 23 | 32.97 |
N=C1NC2=C(S1)C(C=C2)C(=O)C#C | C#CC(=O)C1C=Cc2[nH]c(=N)sc21 | false | CCC(C)C1CCC2CC(C)CC21 | N=c1[nH]c2c(s1)CC=C2 | 190.227 | 50.1394 | 0.86837 | 3 | 2 | 19 | 56.71 |
CC(O)C1N(OC2=C1SN=C2)C=N | CC(O)C1c2sncc2ON1C=N | false | CCC1CC2CCCC2C1C(C)C | c1nsc2c1ONC2 | 199.235 | 47.7865 | 0.78147 | 5 | 2 | 22 | 69.44 |
NC(=O)NN1CS(=O)(=O)C(=C)C1=O | C=C1C(=O)N(NC(N)=O)CS1(=O)=O | false | CC(C)CC1CC(C)(C)C(C)C1C | C=C1C(=O)NCS1(=O)=O | 205.195 | 42.4919 | -1.7021 | 4 | 2 | 20 | 109.57 |
CN(C)C=NN=C(C=O)S(C)(=O)=O | CN(C)C=NN=C(C=O)S(C)(=O)=O | true | CCC(CCCC(C)C)C(C)(C)C | 205.239 | 50.5218 | -0.8667 | 5 | 0 | 24 | 79.17 | |
CCC=CC(COC=O)S(C)(=O)=O | CCC=CC(COC=O)S(C)(=O)=O | true | CCCCC(CCCC)C(C)(C)C | 206.263 | 50.0788 | 0.5388 | 4 | 0 | 27 | 60.44 | |
CC1(CC=C)NC2=CSC(C=C)=C12 | C=CCC1(C)Nc2csc(C=C)c21 | false | CCCC1(C)CC2CCC(CC)C21 | c1scc2c1CN2 | 191.299 | 60.1987 | 3.6079 | 2 | 1 | 26 | 12.03 |
CC=CC1CC1(CS(C)(=O)=O)C#N | CC=CC1CC1(C#N)CS(C)(=O)=O | false | CCCC1CC1(CC)CC(C)(C)C | C1CC1 | 199.275 | 50.6778 | 1.13698 | 3 | 0 | 26 | 57.93 |
CCC1=NN2C(NC3=C2SC=C3)=N1 | CCc1nc2[nH]c3ccsc3n2n1 | false | CCC1CC2CC3CCCC3C2C1 | c1nc2[nH]c3ccsc3n2n1 | 192.247 | 52.0987 | 1.8345 | 4 | 1 | 21 | 45.98 |
O=S1(=O)NCC(N1)=NCCC1CN1 | O=S1(=O)NCC(=NCCC2CN2)N1 | false | CC1(C)CCC(CCCC2CC2)C1 | O=S1(=O)NCC(=NCCC2CN2)N1 | 204.255 | 48.7679 | -1.8156 | 4 | 3 | 25 | 92.5 |
NN=C1CC2=C3C=NSC3=CN2O1 | NN=C1Cc2c3cnsc3cn2O1 | false | CCC1CC2CC3CCCC3C2C1 | N=C1Cc2c3cnsc3cn2O1 | 194.219 | 49.5164 | 0.3547 | 6 | 1 | 19 | 65.43 |
CC1=C2C=C(OCCC3CC2O3)S1 | Cc1sc2cc1C1CC(CCO2)O1 | false | CC1CC2CCCC3CC(C3)C1C2 | c1sc2cc1C1CC(CCO2)O1 | 196.271 | 51.399 | 2.66902 | 3 | 0 | 25 | 18.46 |
CC#CC(NS(C)(=O)=O)=NCC#C | C#CCN=C(C#CC)NS(C)(=O)=O | false | CCCCC(CCC)CC(C)(C)C | 198.247 | 52.5645 | -0.4094 | 3 | 1 | 23 | 58.53 | |
C=CC1OC=CC2=CC(=NS2)C#C1 | C=CC1C#Cc2cc(sn2)C=CO1 | false | CCC1CCCC2CCC(CC1)C2 | C1#Cc2cc(sn2)C=COC1 | 189.239 | 53.096 | 2.0501 | 3 | 0 | 20 | 22.12 |
CC(NC(=S)N(O)C=N)(C=C)C#C | C#CC(C)(C=C)NC(=S)N(O)C=N | false | CCC(C)C(C)CC(C)(CC)CC | 197.263 | 55.5779 | 0.73707 | 3 | 3 | 24 | 59.35 | |
CCC(=N)N1OS(=O)(=O)COC1=C | C=C1OCS(=O)(=O)ON1C(=N)CC | false | CCC(C)C1CC(C)(C)CCC1C | C=C1NOS(=O)(=O)CO1 | 206.223 | 44.9535 | 0.39597 | 5 | 1 | 23 | 79.69 |
O=C1COC2C3CCC(C12)S3(=O)=O | O=C1COC2C1C1CCC2S1(=O)=O | false | CC1CCC2C1C1CCC2C1(C)C | O=C1COC2C1C1CCC2S1(=O)=O | 202.231 | 43.9668 | -0.4701 | 4 | 0 | 23 | 60.44 |
CC(CC1=CSN=N1)C1=NN=CS1 | CC(Cc1csnn1)c1nncs1 | false | CC(CC1CCCC1)C1CCCC1 | c1nnc(CCc2csnn2)s1 | 212.303 | 51.937 | 1.7358 | 6 | 0 | 21 | 51.56 |
CCN1CC#CCNCS(=O)(=O)C1 | CCN1CC#CCNCS(=O)(=O)C1 | true | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)CNCC#CCNC1 | 202.279 | 51.6795 | -0.7553 | 4 | 1 | 27 | 49.41 |
CC=CC1C2(N)CCC2OS1(=O)=O | CC=CC1C2(N)CCC2OS1(=O)=O | true | CCCC1C(C)(C)CC2CCC21C | O=S1(=O)CC2CCC2O1 | 203.263 | 48.5472 | 0.151 | 4 | 1 | 26 | 69.39 |
CCN1C(=O)CC2CS(=O)(=O)C12C | CCN1C(=O)CC2CS(=O)(=O)C21C | false | CCC1C(C)CC2CC(C)(C)C21C | O=C1CC2CS(=O)(=O)C2N1 | 203.263 | 47.6858 | -0.0006 | 3 | 0 | 26 | 54.45 |
OC1CNC23CS(=O)(=O)C2CC=C13 | O=S1(=O)CC23NCC(O)C2=CCC31 | false | CC1CCC23CC(C)(C)C2CCC13 | O=S1(=O)CC23NCCC2=CCC31 | 201.247 | 47.0153 | -1.1836 | 4 | 2 | 24 | 66.4 |
CC1=C(SN=C1C(=O)C#N)N=CN | Cc1c(C(=O)C#N)nsc1N=CN | false | CCCC1CCC(C(C)CC)C1C | c1cnsc1 | 194.219 | 49.1339 | 0.7763 | 5 | 1 | 19 | 92.13 |
CC1=CC=C2C(CC=O)CC2=C1Cl | Cc1ccc2c(c1Cl)CC2CC=O | false | CCCC1CC2C(C)C(C)CCC12 | c1ccc2c(c1)CC2 | 194.661 | 53.315 | 2.87712 | 1 | 0 | 24 | 17.07 |
CN(CC(CC#N)S(N)(=O)=O)C=O | CN(C=O)CC(CC#N)S(N)(=O)=O | false | CCCC(CC(C)CC)C(C)(C)C | 205.239 | 45.8192 | -1.35462 | 4 | 1 | 24 | 104.26 | |
C#CC1=CCCC2=C(CO1)SC=N2 | C#CC1=CCCc2ncsc2CO1 | false | CCC1CCCC2CCCC2CC1 | C1=COCc2scnc2CC1 | 191.255 | 52.14 | 2.123 | 3 | 0 | 22 | 22.12 |
O=C1OCCCC=CC2=C1SC=N2 | O=C1OCCCC=Cc2ncsc21 | false | CC1CCCCCCC2CCCC12 | O=C1OCCCC=Cc2ncsc21 | 195.243 | 50.6645 | 2.1069 | 4 | 0 | 22 | 39.19 |
NC1CC2=CN=CC(Cl)=C2C1C#C | C#CC1c2c(Cl)cncc2CC1N | false | CCC1C(C)CC2CCCC(C)C21 | c1cc2c(cn1)CCC2 | 192.649 | 52.5004 | 1.3352 | 2 | 1 | 22 | 38.91 |
C=C1NC(=S)NC11COC2COC12 | C=C1NC(=S)NC12COC1COC12 | false | CC1CC(C)C2(CCC3CCC32)C1 | C=C1NC(=S)NC12COC1COC12 | 198.247 | 50.2204 | -0.4858 | 3 | 2 | 23 | 42.52 |
CN1N=C(OC(=C)C#C)C(Cl)=C1N | C#CC(=C)Oc1nn(C)c(N)c1Cl | false | CCC(C)CC1CC(C)C(C)C1C | c1cn[nH]c1 | 197.625 | 51.2314 | 1.1814 | 4 | 1 | 21 | 53.07 |
OC1(CCNC(=O)C1)C1=CSC=C1 | O=C1CC(O)(c2ccsc2)CCN1 | false | CC1CCCC(C)(C2CCCC2)C1 | O=C1CC(c2ccsc2)CCN1 | 197.259 | 50.4595 | 0.8457 | 3 | 2 | 24 | 49.33 |
C=CC1CCS(=O)(=O)COC=CO1 | C=CC1CCS(=O)(=O)COC=CO1 | true | CCC1CCCCCC(C)(C)CC1 | O=S1(=O)CCCOC=COC1 | 204.247 | 48.5658 | 0.8214 | 4 | 0 | 25 | 52.6 |
CCC1=C2CCS(=O)(=O)N2CCO1 | CCC1=C2CCS(=O)(=O)N2CCO1 | true | CCC1CCCC2C1CCC2(C)C | O=S1(=O)CCC2=COCCN21 | 203.263 | 48.3788 | 0.6737 | 3 | 0 | 26 | 46.61 |
CN1C(=S)N(O)C(C#C)C11CC1N | C#CC1N(O)C(=S)N(C)C12CC2N | false | CCC1C(C)C(C)C(C)C12CC2C | S=C1NCC2(CC2)N1 | 197.263 | 51.9309 | -0.6205 | 3 | 2 | 24 | 52.73 |
C1CC2=C3C(C=CC=C3CO1)=NS2 | c1cc2c3c(snc3c1)CCOC2 | false | C1CCC2CCC3CCCC(C1)C23 | c1cc2c3c(snc3c1)CCOC2 | 191.255 | 52.98 | 2.369 | 3 | 0 | 22 | 22.12 |
NC1CCC2CN(NC2C1)C(N)=S | NC(=S)N1CC2CCC(N)CC2N1 | false | CC1CCC2CC(C(C)C)CC2C1 | C1CCC2NNCC2C1 | 200.311 | 55.7315 | -0.4538 | 3 | 3 | 29 | 67.31 |
CCN1C=C(Cl)C=C1N1CC(C)C1 | CCn1cc(Cl)cc1N1CC(C)C1 | false | CCC1CC(C)CC1C1CC(C)C1 | c1c[nH]c(N2CCC2)c1 | 198.697 | 56.493 | 2.6175 | 2 | 0 | 28 | 8.17 |
CCOCC(=C)N(O)C(=S)N1CC1 | C=C(COCC)N(O)C(=S)N1CC1 | false | CCCCC(C)C(C)C(C)C1CC1 | C1CN1 | 202.279 | 53.4295 | 0.8283 | 3 | 1 | 27 | 35.71 |
CN1CC2C1C1=NSC=C1C2CO | CN1CC2C(CO)c3csnc3C21 | false | CCC1C2CCCC2C2C(C)CC12 | c1snc2c1CC1CNC21 | 196.275 | 50.8018 | 0.8353 | 4 | 1 | 25 | 36.36 |
CC12OCC3C1C(=C)OS(=O)(=O)C23 | C=C1OS(=O)(=O)C2C3COC2(C)C13 | false | CC1CC(C)(C)C2C3CCC2(C)C13 | C=C1OS(=O)(=O)C2C3COC2C13 | 202.231 | 44.2698 | 0.2636 | 4 | 0 | 23 | 52.6 |
NC1=CSC2=C1N(O)C=C(Cl)C2=O | Nc1csc2c(=O)c(Cl)cn(O)c12 | false | CC1CC(C)C2C(C)CCC2C1C | O=c1cc[nH]c2ccsc12 | 216.649 | 52.6919 | 1.5359 | 5 | 2 | 18 | 68.25 |
O=S1(=O)C2=NN=CC11CCC2CC1 | O=S1(=O)C2=NN=CC13CCC2CC3 | false | CC1(C)C2CCCC13CCC2CC3 | O=S1(=O)C2=NN=CC13CCC2CC3 | 198.247 | 49.5358 | 0.7417 | 4 | 0 | 23 | 58.86 |
CC#CC1CCOC(=O)S(=O)(=O)O1 | CC#CC1CCOC(=O)S(=O)(=O)O1 | true | CCCC1CCCC(C)C(C)(C)C1 | O=C1OCCCOS1(=O)=O | 204.203 | 43.2078 | 0.265 | 5 | 0 | 21 | 69.67 |
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