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=NOC=C1C=CC1=NSC=N1 | Cc1nocc1C=Cc1ncsn1 | false | CC1CCCC1CCC1CCCC1 | C(=Cc1ncsn1)c1cnoc1 | 193.231 | 50.077 | 2.00492 | 5 | 0 | 20 | 51.81 |
CC(=N)N1CCS(=O)(=O)N1CC#N | CC(=N)N1CCS(=O)(=O)N1CC#N | true | CCCC1C(C(C)C)CCC1(C)C | O=S1(=O)CCNN1 | 202.239 | 46.2125 | -0.63045 | 4 | 1 | 23 | 88.26 |
NNS(=O)(=O)C1=C(N)OCC1C#C | C#CC1COC(N)=C1S(=O)(=O)NN | false | CCC1CCC(C)C1C(C)(C)CC | C1=COCC1 | 203.223 | 45.7313 | -1.8131 | 5 | 3 | 22 | 107.44 |
CC12CC3=C(N=CS3)C(CN1)C2=O | CC12Cc3scnc3C(CN1)C2=O | false | CC1C2CCC1(C)CC1CCCC12 | O=C1C2Cc3scnc3C1CN2 | 194.259 | 49.9737 | 0.7138 | 4 | 1 | 23 | 41.99 |
CC1=CC2OC1C1=NNS(=O)(=O)C21 | CC1=CC2OC1C1=NNS(=O)(=O)C12 | false | CC1CC2CC1C1CCC(C)(C)C21 | O=S1(=O)NN=C2C3C=CC(O3)C21 | 200.219 | 45.6965 | -0.6287 | 4 | 1 | 21 | 67.76 |
OCC(CC(=C)C=O)C1=CSN=N1 | C=C(C=O)CC(CO)c1csnn1 | false | CCC(C)CC(CC)C1CCCC1 | c1csnn1 | 198.247 | 49.5568 | 0.7592 | 5 | 1 | 23 | 63.08 |
CN(CC1(CC#C)CC1)S(N)(=O)=O | C#CCC1(CN(C)S(N)(=O)=O)CC1 | false | CCCC1(CC(C)C(C)(C)C)CC1 | C1CC1 | 202.279 | 50.8542 | -0.0748 | 2 | 1 | 27 | 63.4 |
CN=C1N=CN=C1CC1=CSC=C1 | CN=C1N=CN=C1Cc1ccsc1 | false | CCC1CCCC1CC1CCCC1 | N=C1N=CN=C1Cc1ccsc1 | 191.259 | 57.309 | 1.8018 | 3 | 0 | 22 | 37.08 |
CC1OC=NN=CCC2=CSC1=C2 | CC1OC=NN=CCc2csc1c2 | false | CC1CCCCCCC2CCC1C2 | C1=NN=COCc2cc(cs2)C1 | 194.259 | 54.507 | 2.3959 | 4 | 0 | 23 | 33.95 |
NC(=O)C#CC1OC(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(C#CC(N)=O)O1 | false | CC(C)CCC1CC(C)CC1(C)C | C=C1NS(=O)(=O)CO1 | 202.191 | 43.0389 | -1.778 | 4 | 2 | 19 | 98.49 |
NC12CC1OS(=O)(=O)C(C2)NC=O | NC12CC1OS(=O)(=O)C(NC=O)C2 | false | CCCC1CC2(C)CC2CC1(C)C | O=S1(=O)CCC2CC2O1 | 206.223 | 42.9329 | -1.7216 | 5 | 2 | 23 | 98.49 |
CC1=CC(=O)N=C2SC(O)=C(O)N12 | Cc1cc(=O)nc2sc(O)c(O)n12 | false | CC1CC(C)C2C(C1)CC(C)C2C | O=c1ccn2ccsc2n1 | 198.203 | 47.4056 | 0.47562 | 6 | 2 | 19 | 74.83 |
NC1C2C3C=CC(N23)C2=C1N=NS2 | NC1c2nnsc2C2C=CC3C1N23 | false | CC1C2CCCC2C2CCC3C1C23 | C1=CC2C3Cc4nnsc4C1N23 | 192.247 | 48.1334 | 0.2152 | 5 | 1 | 21 | 54.81 |
CC1=C(CC=C1NC(N)=S)NC=N | CC1=C(NC=N)CC=C1NC(N)=S | false | CCCC1CCC(CC(C)C)C1C | C1=CCC=C1 | 196.279 | 57.2405 | 0.57787 | 2 | 4 | 25 | 73.93 |
NC1=C(CC=O)C(Cl)=C(O)N1N=C | C=Nn1c(N)c(CC=O)c(Cl)c1O | false | CCCC1C(C)C(C)C(CC)C1C | c1cc[nH]c1 | 201.613 | 50.2342 | 0.6344 | 5 | 2 | 21 | 80.61 |
NN1CC=CCC(C=C)=NNC1=S | C=CC1=NNC(=S)N(N)CC=CC1 | false | CCC1CCCCC(C)C(C)CC1 | S=C1NCC=CCC=NN1 | 196.279 | 58.0161 | 0.5385 | 3 | 2 | 25 | 53.65 |
CN(C(C)=N)C1=CC(=NS1)C(C)=O | CC(=N)N(C)c1cc(C(C)=O)ns1 | false | CC(C)C1CCC(C(C)C(C)C)C1 | c1cnsc1 | 197.263 | 53.9222 | 1.77907 | 4 | 1 | 24 | 57.05 |
ON=CC1C=CCC2CN2S1(=O)=O | O=S1(=O)C(C=NO)C=CCC2CN21 | false | CCCC1CCCC2CC2C1(C)C | O=S1(=O)CC=CCC2CN21 | 202.235 | 47.2373 | -0.2111 | 4 | 1 | 23 | 69.74 |
CCON1C(C)C2C(C)N2NC1=S | CCON1C(=S)NN2C(C)C2C1C | false | CCCC1C(C)CC2C(C)C2C1C | S=C1NCC2CN2N1 | 201.295 | 53.7497 | 0.5042 | 3 | 1 | 28 | 27.51 |
CC=CC1=CC(NCCC#N)=NS1 | CC=Cc1cc(NCCC#N)ns1 | false | CCCCCC1CCC(CCC)C1 | c1cnsc1 | 193.275 | 55.5417 | 2.50178 | 4 | 1 | 24 | 48.71 |
OC1(C=C)C2NS(=O)(=O)C(C#N)C12 | C=CC1(O)C2NS(=O)(=O)C(C#N)C21 | false | CCC1C2C(CC1(C)C)C2(C)CC | O=S1(=O)CC2CC2N1 | 200.219 | 43.8813 | -1.27292 | 4 | 2 | 21 | 90.19 |
CNS(=O)(=O)C1C2C(O)C(=C)CN12 | C=C1CN2C(C1O)C2S(=O)(=O)NC | false | CCC(C)(C)C1C2CC(C)C(C)C21 | C=C1CC2CN2C1 | 204.251 | 47.4083 | -1.5234 | 4 | 2 | 25 | 69.41 |
CC1=C(SC(N)=C1)C(CN)=CC#C | C#CC=C(CN)c1sc(N)cc1C | false | CCCC(CC)C1CC(C)CC1C | c1ccsc1 | 192.287 | 59.3328 | 1.61402 | 3 | 2 | 25 | 52.04 |
CC1=C2CCCC=CC(=C)C(S1)=N2 | C=C1C=CCCCc2nc1sc2C | false | CC1CC2CC1CCCCCC2C | C=C1C=CCCCc2csc1n2 | 191.299 | 57.963 | 3.35722 | 2 | 0 | 26 | 12.89 |
CC(C)(C=C)C(=O)CC1=NC=NS1 | C=CC(C)(C)C(=O)Cc1ncns1 | false | CCC(C)(C)C(C)CC1CCCC1 | c1ncsn1 | 196.275 | 52.598 | 1.8619 | 4 | 0 | 25 | 42.85 |
CCC1=C(SC(O)=C1N)C=CC#N | CCc1c(C=CC#N)sc(O)c1N | false | CCCCC1CC(C)C(C)C1CC | c1ccsc1 | 194.259 | 54.4212 | 2.13508 | 4 | 2 | 23 | 70.04 |
OS(=O)(=O)C1C=CC2OCCC2=C1 | O=S(=O)(O)C1C=CC2OCCC2=C1 | false | CC(C)(C)C1CCC2CCCC2C1 | C1=CC2OCCC2=CC1 | 202.231 | 46.9166 | 0.5279 | 3 | 1 | 23 | 63.6 |
CC(=CCC1CC1)C1=C(O)C=CS1 | CC(=CCC1CC1)c1sccc1O | false | CC1CCCC1C(C)CCC1CC1 | C(=Cc1cccs1)CC1CC1 | 194.299 | 56.9758 | 3.6571 | 2 | 1 | 27 | 20.23 |
CC1=NSC=C1C(N)CC(N)CN | Cc1nscc1C(N)CC(N)CN | false | CCC(C)CC(C)C1CCCC1C | c1cnsc1 | 200.311 | 55.4262 | 0.12742 | 5 | 3 | 29 | 90.95 |
CCN1C=C(C=N1)S(=O)(=O)NC=N | CCn1cc(S(=O)(=O)NC=N)cn1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1cn[nH]c1 | 202.239 | 47.0062 | -0.21163 | 5 | 2 | 23 | 87.84 |
CC=COC=CC1=NC(CO)=CS1 | CC=COC=Cc1nc(CO)cs1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 197.259 | 52.9698 | 2.1563 | 4 | 1 | 24 | 42.35 |
CC1C(CNC(N)=S)C(C=O)N1C | CC1C(CNC(N)=S)C(C=O)N1C | true | CCC1C(C)C(C)C1CCC(C)C | C1CNC1 | 201.295 | 55.3551 | -0.6628 | 3 | 2 | 28 | 58.36 |
CC12CC3OC1C2CS(=O)(=O)C=C3 | CC12CC3C=CS(=O)(=O)CC1C2O3 | false | CC1(C)CCC2CC3C(C1)C3(C)C2 | O=S1(=O)C=CC2CC3C(C1)C3O2 | 200.259 | 47.8018 | 0.7221 | 3 | 0 | 25 | 43.37 |
CN=C1N=CSN1C1C(C)OC1=O | CN=c1ncsn1C1C(=O)OC1C | false | CCC1CCCC1C1C(C)CC1C | N=c1ncsn1C1COC1=O | 199.235 | 46.182 | -0.0385 | 6 | 0 | 22 | 56.48 |
CCC=C1C2CN2C(=N)N1C(N)=S | CCC=C1C2CN2C(=N)N1C(N)=S | true | CCCC1C2CC2C(C)C1C(C)C | C=C1NC(=N)N2CC12 | 196.279 | 55.2191 | 0.45847 | 2 | 2 | 25 | 56.12 |
CC1=CSC(=N1)C1CCOCCO1 | Cc1csc(C2CCOCCO2)n1 | false | CC1CCC(C2CCCCCC2)C1 | c1csc(C2CCOCCO2)n1 | 199.275 | 50.98 | 1.92952 | 4 | 0 | 26 | 31.35 |
CON=C1NC2(COC2)CS1(=O)=O | CON=C1NC2(COC2)CS1(=O)=O | true | CCCC1CC2(CCC2)CC1(C)C | N=C1NC2(COC2)CS1(=O)=O | 206.223 | 44.9165 | -1.3092 | 5 | 1 | 23 | 76.99 |
CC(C)CC1(N)CCCNS1(=O)=O | CC(C)CC1(N)CCCNS1(=O)=O | true | CC(C)CC1(C)CCCCC1(C)C | O=S1(=O)CCCCN1 | 206.311 | 52.5299 | 0.4007 | 3 | 2 | 31 | 72.19 |
CC1C(C=CC#N)=CC2=NSN=C12 | CC1C(C=CC#N)=Cc2nsnc21 | false | CCCCC1CC2CCCC2C1C | C1=Cc2nsnc2C1 | 189.243 | 51.054 | 2.11838 | 4 | 0 | 20 | 49.57 |
ON=C1NC2(CC=CC2)S(=O)(=O)N1 | O=S1(=O)NC(=NO)NC12CC=CC2 | false | CCC1CC(C)(C)C2(CCCC2)C1 | N=C1NC2(CC=CC2)S(=O)(=O)N1 | 203.223 | 45.5177 | -0.6995 | 4 | 3 | 22 | 90.79 |
N#CC1C2C=CC1C2C1=CN=NS1 | N#CC1C2C=CC1C2c1cnns1 | false | CCC1C2CCC1C2C1CCCC1 | C1=CC2CC1C2c1cnns1 | 189.243 | 47.873 | 1.57728 | 4 | 0 | 20 | 49.57 |
CC1OCC2=C(C=CS2)N(N)C1=O | CC1OCc2sccc2N(N)C1=O | false | CC1CCC2CCCC2C(C)C1C | O=C1COCc2sccc2N1 | 198.247 | 50.2434 | 0.8735 | 4 | 1 | 23 | 55.56 |
CN1C(C=CC#N)=CC2=C1SC=C2 | Cn1c(C=CC#N)cc2ccsc21 | false | CCCCC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 188.255 | 55.443 | 2.77658 | 3 | 0 | 21 | 28.72 |
CC=C1CS(=O)(=O)CC(C=C)C1=C | C=CC1CS(=O)(=O)CC(=CC)C1=C | false | CCC1CC(C)(C)CC(CC)C1C | C=C1CCS(=O)(=O)CC1=C | 198.287 | 55.2378 | 1.7195 | 2 | 0 | 27 | 34.14 |
NC1=CSC(C2NCC2C=C)=C1O | C=CC1CNC1c1scc(N)c1O | false | CCC1CCC1C1CCC(C)C1C | c1csc(C2CCN2)c1 | 196.275 | 54.8269 | 1.4824 | 4 | 3 | 25 | 58.28 |
OC1CC2NCC(NS2(=O)=O)C1O | O=S1(=O)NC2CNC1CC(O)C2O | false | CC1CC2CCC(CC2(C)C)C1C | O=S1(=O)NC2CCCC1NC2 | 208.239 | 44.2648 | -2.6708 | 5 | 4 | 25 | 98.66 |
ON=CS(=O)(=O)C12CC3CC1C2O3 | O=S(=O)(C=NO)C12CC3CC1C2O3 | false | CCCC(C)(C)C12CC3CC1C2C3 | C1C2CC3C1C3O2 | 203.219 | 43.3143 | -0.2515 | 5 | 1 | 22 | 75.96 |
CC1C(CN2C1CNC2=S)NC=O | CC1C(NC=O)CN2C(=S)NCC12 | false | CCCC1CC2C(C)CCC2C1C | S=C1NCC2CCCN12 | 199.279 | 53.2464 | -0.6906 | 2 | 2 | 26 | 44.37 |
CC(C)N1NCC=CC=CS1(=O)=O | CC(C)N1NCC=CC=CS1(=O)=O | true | CC(C)C1CCCCCCC1(C)C | O=S1(=O)C=CC=CCNN1 | 202.279 | 52.1775 | 0.6147 | 3 | 1 | 27 | 49.41 |
CC1OC1C=C(C)C1=C(O)N=NS1 | CC(=CC1OC1C)c1snnc1O | false | CC1CC1CC(C)C1CCCC1C | C(=CC1CO1)c1cnns1 | 198.247 | 49.5598 | 1.4343 | 5 | 1 | 23 | 58.54 |
CCC(C)C1=C(SC(O)=C1Cl)C#N | CCC(C)c1c(C#N)sc(O)c1Cl | false | CCC(C)C1C(CC)CC(C)C1C | c1ccsc1 | 215.705 | 54.4148 | 3.49228 | 3 | 1 | 23 | 44.02 |
CC(O)(C1CC1O)C1=C(O)SC=C1 | CC(O)(c1ccsc1O)C1CC1O | false | CC1CCCC1C(C)(C)C1CC1C | c1cc(CC2CC2)cs1 | 200.259 | 49.6684 | 1.042 | 4 | 3 | 25 | 60.69 |
C=C1C2OC2C2(CNS2(=O)=O)C1=O | C=C1C(=O)C2(CNS2(=O)=O)C2OC12 | false | CC1C2CC2C2(CCC2(C)C)C1C | C=C1C(=O)C2(CNS2(=O)=O)C2OC12 | 201.203 | 42.4615 | -1.4355 | 4 | 1 | 20 | 75.77 |
CC1(O)COC2CN3C(=S)NCC123 | CC1(O)COC2CN3C(=S)NCC231 | false | CC1CCC23C(CCC2(C)C)CC13 | S=C1NCC23CCOC2CN13 | 200.263 | 50.4015 | -0.9213 | 3 | 2 | 25 | 44.73 |
CC1NN=CN(CCC=C1)C(N)=S | CC1C=CCCN(C(N)=S)C=NN1 | false | CC1CCCCC(C(C)C)CCC1 | C1=CCNN=CNCC1 | 198.295 | 58.3381 | 0.4133 | 3 | 2 | 27 | 53.65 |
CN(C)C(C)=NC1=C(O)SC=C1C | CC(=Nc1c(C)csc1O)N(C)C | false | CC(C)C(C)CC1C(C)CCC1C | c1ccsc1 | 198.291 | 57.1768 | 2.37362 | 3 | 1 | 27 | 35.83 |
CC1=CN2C3CCC(N=C2S1)C3N | CC1=CN2C(=NC3CCC2C3N)S1 | false | CC1CC2CC3CCC(C3C)C2C1 | C1=CN2C(=NC3CCC2C3)S1 | 195.291 | 55.4074 | 1.1244 | 4 | 1 | 26 | 41.62 |
CC1=CC=C(OCC2=CSC=N2)O1 | Cc1ccc(OCc2cscn2)o1 | false | CC1CCC(CCC2CCCC2)C1 | c1coc(OCc2cscn2)c1 | 195.243 | 49.891 | 2.62352 | 4 | 0 | 22 | 35.26 |
CN1CC(C(=O)C#N)C2=C1N=CS2 | CN1CC(C(=O)C#N)c2scnc21 | false | CCC(C)C1CC(C)C2CCCC21 | c1nc2c(s1)CCN2 | 193.231 | 48.745 | 0.76918 | 5 | 0 | 20 | 56.99 |
CCOC1=CC2=C(OCC2(C)C)S1 | CCOc1cc2c(s1)OCC2(C)C | false | CCCC1CC2CCC(C)(C)C2C1 | c1cc2c(s1)OCC2 | 198.287 | 54.009 | 2.8168 | 3 | 0 | 27 | 18.46 |
CC1=CSC(=N1)C1(C)CC=CCN1 | Cc1csc(C2(C)CC=CCN2)n1 | false | CC1CCC(C2(C)CCCCC2)C1 | C1=CCC(c2nccs2)NC1 | 194.303 | 55.9627 | 2.21622 | 3 | 1 | 27 | 24.92 |
C=C1C2CC(C2)N2N1C(=O)SC2=N | C=C1C2CC(C2)n2c(=N)sc(=O)n21 | false | CC1CC(C)C2C(C)C3CC(C3)C12 | C=C1C2CC(C2)n2c(=N)sc(=O)n21 | 195.247 | 49.5147 | 0.62617 | 5 | 1 | 22 | 50.78 |
CC1=CSC(CC2NCC2C=C)=N1 | C=CC1CNC1Cc1nc(C)cs1 | false | CCC1CCC1CC1CCC(C)C1 | c1csc(CC2CCN2)n1 | 194.303 | 56.0327 | 1.76802 | 3 | 1 | 27 | 24.92 |
CC1=NOS(=O)(=O)C2(CNN=C2)O1 | CC1=NOS(=O)(=O)C2(C=NNC2)O1 | false | CC1CCC(C)(C)C2(CCCC2)C1 | O=S1(=O)ON=COC12C=NNC2 | 205.195 | 43.4245 | -1.0183 | 7 | 1 | 20 | 89.35 |
NC(=S)N1CCC2C(O)CC=C2C1 | NC(=S)N1CCC2C(=CCC2O)C1 | false | CC(C)C1CCC2C(C)CCC2C1 | C1=C2CNCCC2CC1 | 198.291 | 55.1722 | 0.2429 | 2 | 2 | 27 | 49.49 |
S=C1NCCC2CCC2N1CC#N | N#CCN1C(=S)NCCC2CCC21 | false | CCCC1C(C)CCCC2CCC21 | S=C1NCCC2CCC2N1 | 195.291 | 54.0487 | 0.86878 | 2 | 1 | 26 | 39.06 |
CCON=C(C(C)O)C1=CSC=N1 | CCON=C(c1cscn1)C(C)O | false | CCCCC(C(C)C)C1CCCC1 | c1cscn1 | 200.263 | 51.9578 | 1.2645 | 5 | 1 | 25 | 54.71 |
CCN1CC1C1=C(O)C(=NS1)C#C | C#Cc1nsc(C2CN2CC)c1O | false | CCC1CCC(C2CC2CC)C1C | c1cc(C2CN2)sn1 | 194.259 | 51.7018 | 1.2066 | 4 | 1 | 23 | 36.13 |
CN(CC(O)S(=O)(=O)C#N)C(N)=N | CN(CC(O)S(=O)(=O)C#N)C(=N)N | false | CCC(C)(C)C(C)CC(C)C(C)C | 206.227 | 45.0837 | -1.97405 | 5 | 3 | 23 | 131.27 | |
CC1=C2C(C3CC3NC2=O)=C(O)S1 | Cc1sc(O)c2c1C(=O)NC1CC21 | false | CC1CC(C)C2C3CC3CC(C)C12 | O=C1NC2CC2c2cscc21 | 195.243 | 49.333 | 1.36142 | 3 | 2 | 22 | 49.33 |
CC1(O)C2NC2C2=C1NC(S2)=NO | CC1(O)c2[nH]c(=NO)sc2C2NC21 | false | CCC1CC2C3CC3C(C)(C)C2C1 | N=c1[nH]c2c(s1)C1NC1C2 | 199.235 | 45.2547 | -0.3999 | 5 | 4 | 22 | 90.55 |
NN1C2C3CC(N3)(C#C)C2NC1=S | C#CC12CC(N1)C1C2NC(=S)N1N | false | CCC12CC(C1)C1C(C)C(C)CC12 | S=C1NC2C3CC(N3)C2N1 | 194.263 | 52.4408 | -1.4651 | 3 | 3 | 23 | 53.32 |
CC1C2=NSC(=N)N2OC11CCC1 | CC1c2nsc(=N)n2OC12CCC2 | false | CC1CCC2C1CC1(CCC1)C2C | N=c1snc2n1OC1(CCC1)C2 | 197.263 | 47.5357 | 0.89247 | 5 | 1 | 24 | 50.9 |
NCC1=C(O)C2=CSC(N)=C2C=C1 | NCc1ccc2c(N)scc2c1O | false | CCC1CCC2C(C)CCC2C1C | c1ccc2cscc2c1 | 194.259 | 55.7936 | 1.6478 | 4 | 3 | 23 | 72.27 |
COC(C)C1CN2SC(=NN)N=C12 | COC(C)C1Cn2sc(=NN)nc21 | false | CCC1CC2CC(C(C)CC)C2C1 | N=c1nc2n(s1)CC2 | 200.267 | 49.0664 | -0.1489 | 6 | 1 | 25 | 65.43 |
NNC1=CC2=NN=C(S2)C=CC#C1 | NNc1c#cccc2nnc(c1)s2 | false | CCC1CCCCC2CCC(C1)C2 | c1ccc2nnc(ccc#1)s2 | 190.231 | 51.7111 | 1.13948 | 5 | 2 | 19 | 63.83 |
CC1=C(C)OC(O1)S(=O)(=O)NN=C | C=NNS(=O)(=O)C1OC(C)=C(C)O1 | false | CCCC(C)(C)C1CC(C)C(C)C1 | C1=COCO1 | 206.223 | 45.9365 | 0.1032 | 5 | 1 | 23 | 76.99 |
CC1=C2CCOC=C2OS(=O)(=O)C1 | CC1=C2CCOC=C2OS(=O)(=O)C1 | true | CC1CC(C)(C)CC2CCCCC12 | O=S1(=O)CC=C2CCOC=C2O1 | 202.231 | 46.2238 | 0.9246 | 4 | 0 | 23 | 52.6 |
ON1C(=O)CC=C1CC1=CN=NS1 | O=C1CC=C(Cc2cnns2)N1O | false | CC1CCC(CC2CCCC2)C1C | O=C1CC=C(Cc2cnns2)N1 | 197.219 | 44.9455 | 0.586 | 5 | 1 | 20 | 66.32 |
CC=CS(=O)(=O)C(=C)C=CN=CN | C=C(C=CN=CN)S(=O)(=O)C=CC | false | CCCCCC(C)C(C)(C)CCC | 200.263 | 54.6932 | 0.9492 | 3 | 1 | 25 | 72.52 | |
OC1=C(Cl)C2=C(OC2)N=C1C1CO1 | Oc1c(C2CO2)nc2c(c1Cl)CO2 | false | CC1C(C)C(C2CC2)CC2CCC21 | c1cc2c(nc1C1CO1)OC2 | 199.593 | 43.9368 | 1.4043 | 4 | 1 | 19 | 54.88 |
OCCCCC1(CO)NCS1(=O)=O | O=S1(=O)CNC1(CO)CCCCO | false | CCCCCC1(CC)CCC1(C)C | O=S1(=O)CNC1 | 209.267 | 47.6761 | -1.1869 | 5 | 3 | 28 | 86.63 |
CC1CC(=O)C2CC1NC(=S)N2C | CC1CC(=O)C2CC1NC(=S)N2C | true | CC1CC(C)C2CC1CC(C)C2C | O=C1CCC2CC1NC(=S)N2 | 198.291 | 54.4777 | 0.5425 | 2 | 1 | 27 | 32.34 |
C1CCN(CC=CC1)C1=CSC=N1 | C1=CCN(c2cscn2)CCCC1 | false | C1CCCC(C2CCCC2)CCC1 | C1=CCN(c2cscn2)CCCC1 | 194.303 | 57.318 | 2.6896 | 3 | 0 | 27 | 16.13 |
O=CC1=C(SN=N1)C#CCN1CC1 | O=Cc1nnsc1C#CCN1CC1 | false | CCC1CCCC1CCCC1CC1 | C(#Cc1cnns1)CN1CC1 | 193.231 | 48.6145 | 0.0177 | 5 | 0 | 20 | 45.86 |
OC1C2(O)C(C3CNC2C3)S1(=O)=O | O=S1(=O)C(O)C2(O)C3CC(CN3)C21 | false | CC1C(C)(C)C2C3CCC(C3)C12C | O=S1(=O)CC2C3CC(CN3)C21 | 205.235 | 43.5621 | -2.1754 | 5 | 3 | 24 | 86.63 |
OCC#CS(=O)(=O)NC(=O)NN=C | C=NNC(=O)NS(=O)(=O)C#CCO | false | CCCCC(C)(C)CC(C)CCC | 205.195 | 44.998 | -1.8158 | 5 | 3 | 20 | 107.86 | |
CC1N(O)C(=S)N(N)C2CC1(O)C2 | CC1N(O)C(=S)N(N)C2CC1(O)C2 | true | CC1C2CC(C)(C2)C(C)C(C)C1C | S=C1NCC2CC(C2)N1 | 203.267 | 49.6837 | -0.5662 | 4 | 3 | 26 | 72.96 |
CNCS(=O)(=O)NC(=C)C#CC#C | C#CC#CC(=C)NS(=O)(=O)CNC | false | CCCCC(C)CC(C)(C)CCC | 198.247 | 51.7312 | -0.767 | 3 | 2 | 23 | 58.2 | |
CC1CCN1N=C1NC(=S)NC1C | CC1NC(=S)NC1=NN1CCC1C | false | CC1CC(C)C(CC2CCC2C)C1 | S=C1NCC(=NN2CCC2)N1 | 198.295 | 56.5514 | 0.2603 | 3 | 2 | 27 | 39.66 |
CCN=CN1N(C)CCCNC1=S | CCN=CN1C(=S)NCCCN1C | false | CCCCC1C(C)CCCCC1C | S=C1NCCCNN1 | 200.311 | 58.7197 | 0.4616 | 3 | 1 | 29 | 30.87 |
CC12CC11NC3=NSC=C3C1CO2 | CC12CC13Nc1nscc1C3CO2 | false | CC12CCC3C4CCCC4CC31C2 | c1snc2c1C1COC3CC31N2 | 194.259 | 50.1827 | 1.5836 | 4 | 1 | 23 | 34.15 |
NC1C2OCC1(CO)C1=CSN=C21 | NC1C2OCC1(CO)c1csnc12 | false | CCC12CCC(C3CCCC31)C2C | c1snc2c1C1COC2C1 | 198.247 | 47.5462 | -0.2146 | 5 | 2 | 23 | 68.37 |
CC=CC1N=C2N(C)SN=C2C1O | CC=CC1N=C2C(=NSN2C)C1O | false | CCCC1CC2C(C)CCC2C1C | C1CC2=NSNC2=N1 | 197.263 | 54.8328 | 0.6537 | 5 | 1 | 24 | 48.19 |
NCC=C(CO)OC1=CSC=C1O | NCC=C(CO)Oc1cscc1O | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 201.247 | 50.835 | 0.6674 | 5 | 3 | 24 | 75.71 |
CC1(C)COC(=C1)C1=CN=C(N)S1 | CC1(C)C=C(c2cnc(N)s2)OC1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | C1=C(c2cncs2)OCC1 | 196.275 | 54.2364 | 2.1226 | 4 | 1 | 25 | 48.14 |
O=S1(=O)CC(CCC#N)(CN1)C#C | C#CC1(CCC#N)CNS(=O)(=O)C1 | false | CCCCC1(CC)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 198.247 | 47.9025 | -0.15722 | 3 | 1 | 23 | 69.96 |
OC1=C2C=C(Cl)C(=CC2=CS1)C#C | C#Cc1cc2csc(O)c2cc1Cl | false | CCC1CC2CCC(C)C2CC1C | c1ccc2cscc2c1 | 208.669 | 56.4348 | 3.2416 | 2 | 1 | 18 | 20.23 |
CCC12NNC(=S)N(C)C1C2C#C | C#CC1C2N(C)C(=S)NNC12CC | false | CCC1C2C(C)C(C)CCC12CC | S=C1NNC2CC2N1 | 195.291 | 55.7654 | 0.0913 | 2 | 2 | 26 | 27.3 |
O=C1NN2CCNCC2CS1(=O)=O | O=C1NN2CCNCC2CS1(=O)=O | true | CC1CC2CCCCC2CC1(C)C | O=C1NN2CCNCC2CS1(=O)=O | 205.239 | 45.6822 | -1.6868 | 5 | 2 | 24 | 78.51 |
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