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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=O)SC(O)=C1C1C(N)C1O | Cn1c(C2C(N)C2O)c(O)sc1=O | false | CC1CC(C)C(C2C(C)C2C)C1C | O=c1[nH]c(C2CC2)cs1 | 202.235 | 47.948 | -1.0622 | 6 | 3 | 23 | 88.48 |
CC1C2ON3C(C(C)NC3=S)C12O | CC1NC(=S)N2OC3C(C)C3(O)C12 | false | CC1CC(C)C2C1CC1C(C)C12C | S=C1NCC2C3CC3ON12 | 200.263 | 49.8095 | -0.3718 | 3 | 2 | 25 | 44.73 |
NC(C=C)C1=CCS(=O)(=O)NC=C1 | C=CC(N)C1=CCS(=O)(=O)NC=C1 | false | CCC(C)C1CCCC(C)(C)CC1 | O=S1(=O)CC=CC=CN1 | 200.263 | 52.3179 | -0.1272 | 3 | 2 | 25 | 72.19 |
CC(C)OCCCC(C)S(O)(=O)=O | CC(C)OCCCC(C)S(=O)(=O)O | false | CC(C)CCCCC(C)C(C)(C)C | 210.295 | 51.3326 | 1.4679 | 3 | 1 | 31 | 63.6 | |
CCC1=CC(N)(C=C)S(=O)(=O)NC1 | C=CC1(N)C=C(CC)CNS1(=O)=O | false | CCC1CCC(C)(C)C(C)(CC)C1 | O=S1(=O)CC=CCN1 | 202.279 | 52.4119 | 0.0968 | 3 | 2 | 27 | 72.19 |
ClC1=CC=C(C2CN2)C(C#N)=C1Cl | N#Cc1c(C2CN2)ccc(Cl)c1Cl | false | CCC1C(C)C(C)CCC1C1CC1 | c1ccc(C2CN2)cc1 | 213.067 | 51.9207 | 2.50938 | 2 | 1 | 19 | 45.73 |
CC1CNNC(=S)N2CC3CC3N12 | CC1CNNC(=S)N2CC3CC3N12 | true | CC1CCCC(C)C2C1CC1CC12 | S=C1NNCCN2C3CC3CN12 | 198.295 | 53.6384 | -0.3113 | 3 | 2 | 27 | 30.54 |
C=C1C2CC(C2)S(=O)(=O)ONC1=O | C=C1C(=O)NOS(=O)(=O)C2CC1C2 | false | CC1CCC(C)(C)C2CC(C2)C1C | C=C1C(=O)NOS(=O)(=O)C2CC1C2 | 203.219 | 43.7995 | -0.2876 | 4 | 1 | 22 | 72.47 |
CCN=C1N=C(C)S(=O)(=O)N1NC | CCN=C1N=C(C)S(=O)(=O)N1NC | true | CCCC1CC(C)C(C)(C)C1CC | N=C1N=CS(=O)(=O)N1 | 204.255 | 50.9035 | -0.4395 | 4 | 1 | 25 | 74.13 |
CC1CCC(O)(C=O)S(=O)(=O)NN1 | CC1CCC(O)(C=O)S(=O)(=O)NN1 | true | CCC1(C)CCC(C)CCC1(C)C | O=S1(=O)CCCCNN1 | 208.239 | 44.901 | -1.5198 | 5 | 3 | 25 | 95.5 |
N=C1NC2=C(S1)C(NC(=O)N2)C#C | C#CC1NC(=O)Nc2[nH]c(=N)sc21 | false | CCC1CC(C)CC2CC(C)CC12 | N=c1[nH]c2c(s1)CNC(=O)N2 | 194.219 | 48.2528 | 0.36507 | 3 | 4 | 19 | 80.77 |
CC(C)C1=C(C)OCS(=O)(=O)N1C | CC1=C(C(C)C)N(C)S(=O)(=O)CO1 | false | CC(C)C1C(C)CCC(C)(C)C1C | O=S1(=O)COC=CN1 | 205.279 | 50.1728 | 1.1232 | 3 | 0 | 28 | 46.61 |
CC1=C2C=CC(O)C2=C(CC#C)S1 | C#CCc1sc(C)c2c1C(O)C=C2 | false | CCCC1CC(C)C2CCC(C)C12 | C1=Cc2cscc2C1 | 190.267 | 55.5868 | 2.29242 | 2 | 1 | 23 | 20.23 |
CCNN1C(=O)CN(C)CS1(=O)=O | CCNN1C(=O)CN(C)CS1(=O)=O | true | CCCC1C(C)CC(C)CC1(C)C | O=C1CNCS(=O)(=O)N1 | 207.255 | 46.9395 | -1.4278 | 5 | 1 | 26 | 69.72 |
ON(C1CCC(=C)C1)C(=S)NC=C | C=CNC(=S)N(O)C1CCC(=C)C1 | false | CCCC(C)C(C)C1CCC(C)C1 | C=C1CCCC1 | 198.291 | 56.3352 | 1.8043 | 2 | 2 | 27 | 35.5 |
N=C1OCC23C=COS(=O)(=O)C2N13 | N=C1OCC23C=COS(=O)(=O)C2N13 | true | CC1CCC23CCCC(C)(C)C2C13 | N=C1OCC23C=COS(=O)(=O)C2N13 | 202.191 | 41.1815 | -0.79443 | 5 | 1 | 19 | 79.46 |
C1C2=C(OC11CON=CC1)SN=C2 | C1=NOCC2(C1)Cc1cnsc1O2 | false | C1CCC2(CC1)CC1CCCC1C2 | C1=NOCC2(C1)Cc1cnsc1O2 | 196.231 | 48.238 | 1.2229 | 5 | 0 | 21 | 43.71 |
CC1=CC(O)=C2SC(NN12)=NC=O | Cc1cc(O)c2sc(=NC=O)[nH]n12 | false | CCCC1CC2C(C)CC(C)C2C1 | N=c1[nH]n2cccc2s1 | 197.219 | 47.6535 | 0.40002 | 4 | 2 | 20 | 69.86 |
CC(OC1=CN=NS1)=C(CO)C#C | C#CC(CO)=C(C)Oc1cnns1 | false | CCC(CC)C(C)CC1CCCC1 | c1csnn1 | 196.231 | 49.1558 | 0.8164 | 5 | 1 | 21 | 55.24 |
CC(C)C1(NCCNS1(=O)=O)C#N | CC(C)C1(C#N)NCCNS1(=O)=O | false | CCC1(C(C)C)CCCCC1(C)C | O=S1(=O)CNCCN1 | 203.267 | 48.1072 | -0.61512 | 4 | 2 | 26 | 81.99 |
CC1=CC=C(NCC(C)(O)C#C)S1 | C#CC(C)(O)CNc1ccc(C)s1 | false | CCC(C)(C)CCC1CCC(C)C1 | c1ccsc1 | 195.287 | 57.0025 | 1.85262 | 3 | 2 | 26 | 32.26 |
NC1CC2OC2S(=O)(=O)NC(=N)C1 | N=C1CC(N)CC2OC2S(=O)(=O)N1 | false | CC1CC(C)CC(C)(C)C2CC2C1 | N=C1CCCC2OC2S(=O)(=O)N1 | 205.239 | 45.6526 | -1.27093 | 5 | 3 | 24 | 108.57 |
CC(=C)C1C2CC(CN2)NS1(=O)=O | C=C(C)C1C2CC(CN2)NS1(=O)=O | false | CC(C)C1C2CCC(C2)CC1(C)C | O=S1(=O)CC2CC(CN2)N1 | 202.279 | 50.8532 | -0.4054 | 3 | 2 | 27 | 58.2 |
C=C1OCC(=COS1(=O)=O)C1CC1 | C=C1OCC(C2CC2)=COS1(=O)=O | false | CC1CCC(C2CC2)CCC1(C)C | C=C1OCC(C2CC2)=COS1(=O)=O | 202.231 | 45.9038 | 1.1281 | 4 | 0 | 23 | 52.6 |
OS(=O)(=O)C(CC(=C)OC=C)C=C | C=COC(=C)CC(C=C)S(=O)(=O)O | false | CCCC(C)CC(CC)C(C)(C)C | 204.247 | 50.5726 | 1.4927 | 3 | 1 | 25 | 63.6 | |
CC(NC1CNC(=S)NC1)C1CC1 | CC(NC1CNC(=S)NC1)C1CC1 | true | CC1CCC(CC(C)C2CC2)CC1 | S=C1NCC(NCC2CC2)CN1 | 199.323 | 57.7131 | 0.2208 | 2 | 3 | 30 | 36.09 |
CC(=O)CC(O)(C=O)C1=NSN=C1 | CC(=O)CC(O)(C=O)c1cnsn1 | false | CCC(C)(CC(C)C)C1CCCC1 | c1cnsn1 | 200.219 | 45.1678 | -0.0963 | 6 | 1 | 21 | 80.15 |
CN=C1NC=COC=CCS1(=O)=O | CN=C1NC=COC=CCS1(=O)=O | true | CCC1CCCCCCCC1(C)C | N=C1NC=COC=CCS1(=O)=O | 202.235 | 49.6465 | -0.0083 | 4 | 1 | 23 | 67.76 |
C=C1C(CC#C)S(=O)(=O)CS1(=O)=O | C#CCC1C(=C)S(=O)(=O)CS1(=O)=O | false | CCCC1C(C)C(C)(C)CC1(C)C | C=C1CS(=O)(=O)CS1(=O)=O | 220.271 | 49.0846 | -0.3073 | 4 | 0 | 21 | 68.28 |
O=CCCOC1=C(NC=O)N=CS1 | O=CCCOc1scnc1NC=O | false | CCCCCC1CCCC1CCC | c1cscn1 | 200.219 | 47.9767 | 0.6792 | 5 | 1 | 21 | 68.29 |
OCCC1=C2CNCC(=C)C2=CS1 | C=C1CNCc2c1csc2CCO | false | CCCC1CCC2C(C)CCCC12 | C=C1CNCc2cscc21 | 195.287 | 55.8495 | 1.3993 | 3 | 2 | 26 | 32.26 |
CNS(=O)(=O)C#CC(C)=CC=CC | CC=CC=C(C)C#CS(=O)(=O)NC | false | CCCCC(C)CCC(C)(C)CC | 199.275 | 54.3265 | 1.0189 | 2 | 1 | 26 | 46.17 | |
CC1(C2CN2)C(N1C=O)S(N)(=O)=O | CC1(C2CN2)C(S(N)(=O)=O)N1C=O | false | CCC1C(C(C)(C)C)C1(C)C1CC1 | C1NC1C1CN1 | 205.239 | 44.9939 | -2.1965 | 4 | 2 | 24 | 102.18 |
O=CNN1C(=O)SC(C=O)=C1C#C | C#Cc1c(C=O)sc(=O)n1NC=O | false | CCCC1C(C)CC(CC)C1CC | O=c1[nH]ccs1 | 196.187 | 47.3262 | -0.5965 | 5 | 1 | 17 | 68.17 |
CS(=O)(=O)C(=C)CC1=COC(=O)C1 | C=C(CC1=COC(=O)C1)S(C)(=O)=O | false | CC1CCC(CC(C)C(C)(C)C)C1 | O=C1CC=CO1 | 202.231 | 47.3928 | 0.7656 | 4 | 0 | 23 | 60.44 |
OCC=C1C=COC2=C1SC(O)=C2 | OCC=C1C=COc2cc(O)sc21 | false | CCCC1CCCC2CC(C)CC12 | C=C1C=COc2ccsc21 | 196.227 | 50.8146 | 1.7355 | 4 | 2 | 21 | 49.69 |
CC1(C)C2C=CC1C1=C2NC(=O)S1 | CC1(C)C2C=CC1c1sc(=O)[nH]c12 | false | CC1CC2C(C1)C1CCC2C1(C)C | O=c1[nH]c2c(s1)C1C=CC2C1 | 193.271 | 53.3427 | 2.2132 | 2 | 1 | 24 | 32.86 |
CCCC(N)S(=O)(=O)NC=NCC | CCCC(N)S(=O)(=O)NC=NCC | true | CCCCCC(C)(C)C(C)CCC | 207.299 | 53.9719 | 0.0389 | 4 | 2 | 30 | 84.55 | |
O=C1C2(CC2)CCCOCS1(=O)=O | O=C1C2(CCCOCS1(=O)=O)CC2 | false | CC1C(C)(C)CCCCCC12CC2 | O=C1C2(CCCOCS1(=O)=O)CC2 | 204.247 | 45.6468 | 0.4759 | 4 | 0 | 25 | 60.44 |
CCOC1=C2C(ON=C2SN1)C=O | CCOC1=C2C(=NOC2C=O)SN1 | false | CCCC1CCC2CCC(CC)C12 | C1=C2CON=C2SN1 | 200.219 | 47.7507 | 0.3971 | 6 | 1 | 21 | 59.92 |
CCC1=CSC(C2CC2)=C1COC | CCc1csc(C2CC2)c1COC | false | CCCC1C(CC)CCC1C1CC1 | c1csc(C2CC2)c1 | 196.315 | 56.385 | 3.3343 | 2 | 0 | 29 | 9.23 |
CCC(=N)N1CC1C1=COC=C1Cl | CCC(=N)N1CC1c1cocc1Cl | false | CCC(C)C1CC1C1CCCC1C | c1cc(C2CN2)co1 | 198.653 | 51.1827 | 2.67697 | 2 | 1 | 24 | 40 |
O=S1(=O)CNC23CNC1C2=CC=C3 | O=S1(=O)CNC23C=CC=C2C1NC3 | false | CC1(C)CCC23CCCC2C1CC3 | O=S1(=O)CNC23C=CC=C2C1NC3 | 198.247 | 48.6672 | -0.8738 | 4 | 2 | 23 | 58.2 |
CNC(C)(C=O)C1=C(O)SC(=O)N1 | CNC(C)(C=O)c1[nH]c(=O)sc1O | false | CCC(C)(CC)C1CC(C)CC1C | O=c1[nH]ccs1 | 202.235 | 49.0802 | -0.2245 | 5 | 3 | 23 | 82.19 |
CC1=CSC2=C1C(O)=C(N)NC2=O | Cc1csc2c(=O)[nH]c(N)c(O)c12 | false | CC1CC(C)C2CCC(C)C2C1C | O=c1[nH]ccc2ccsc12 | 196.231 | 53.2599 | 1.18582 | 4 | 3 | 21 | 79.11 |
C=C1C2CC2N=CN2C(=N)SC=C12 | C=C1c2csc(=N)n2C=NC2CC12 | false | CC1CCC2C(C)C3CC3CCC12 | C=C1c2csc(=N)n2C=NC2CC12 | 191.259 | 52.9827 | 1.32077 | 4 | 1 | 22 | 41.14 |
CCC1=C(CNC2CC12)S(C)(=O)=O | CCC1=C(S(C)(=O)=O)CNC2CC12 | false | CCC1C2CC2CCC1C(C)(C)C | C1=CC2CC2NC1 | 201.291 | 52.0585 | 0.6868 | 3 | 1 | 28 | 46.17 |
NC1(CS(=O)(=O)OC=C)CCCC1 | C=COS(=O)(=O)CC1(N)CCCC1 | false | CCCC(C)(C)CC1(C)CCCC1 | C1CCCC1 | 205.279 | 50.4552 | 0.7478 | 4 | 1 | 28 | 69.39 |
CCC(C)(C1CC1)C1=NC(N)=CS1 | CCC(C)(c1nc(N)cs1)C1CC1 | false | CCC(C)(C1CC1)C1CCC(C)C1 | c1csc(CC2CC2)n1 | 196.319 | 56.8934 | 2.803 | 3 | 1 | 29 | 38.91 |
O=C1C2CC=C1NC(=S)NC=NO2 | O=C1C2=CCC1ON=CNC(=S)N2 | false | CC1CCCCC2CCC(C1)C2C | O=C1C2=CCC1ON=CNC(=S)N2 | 197.219 | 49.9414 | -0.3507 | 4 | 2 | 20 | 62.72 |
CN=C1NS(=O)(=O)C2(CC=CO2)O1 | CN=C1NS(=O)(=O)C2(CC=CO2)O1 | true | CCC1CC(C)(C)C2(CCCC2)C1 | N=C1NS(=O)(=O)C2(CC=CO2)O1 | 204.207 | 44.0725 | -0.4904 | 5 | 1 | 21 | 76.99 |
CN(C=CC(N)=N)C1=NC(C)=CS1 | Cc1csc(N(C)C=CC(=N)N)n1 | false | CC(C)CCC(C)C1CCC(C)C1 | c1cscn1 | 196.279 | 56.3081 | 1.33739 | 4 | 2 | 25 | 66 |
CC1CCC(=C)C1C1=CSNC1=O | C=C1CCC(C)C1c1cs[nH]c1=O | false | CC1CCCC1C1C(C)CCC1C | C=C1CCCC1c1cs[nH]c1=O | 195.287 | 55.2187 | 2.5061 | 2 | 1 | 26 | 32.86 |
N=C1C=NSN1CCC(C#C)C#N | C#CC(C#N)CCn1sncc1=N | false | CCC(CC)CCC1CCCC1C | N=c1cns[nH]1 | 192.247 | 48.5117 | 0.58715 | 5 | 1 | 21 | 65.46 |
CC1(C)CC=CCC(N)S(=O)(=O)O1 | CC1(C)CC=CCC(N)S(=O)(=O)O1 | true | CC1CCCCC(C)(C)CC1(C)C | O=S1(=O)CCC=CCCO1 | 205.279 | 50.4332 | 0.7462 | 4 | 1 | 28 | 69.39 |
CCC=C1N(C)C(=S)NN=C1CN | CCC=C1C(CN)=NNC(=S)N1C | false | CCCC1C(CC)CCC(C)C1C | C=C1C=NNC(=S)N1 | 198.295 | 58.3601 | 0.4149 | 3 | 2 | 27 | 53.65 |
C=C1C(CS(=O)(=O)OCC1=O)C#N | C=C1C(=O)COS(=O)(=O)CC1C#N | false | CCC1CC(C)(C)CCC(C)C1C | C=C1CCS(=O)(=O)OCC1=O | 201.203 | 42.9888 | -0.38852 | 5 | 0 | 20 | 84.23 |
CC=NN1C(CO)C(CO)NC1=S | CC=NN1C(=S)NC(CO)C1CO | false | CCCC1C(C)CC(CC)C1CC | S=C1NCCN1 | 203.267 | 53.4863 | -1.096 | 4 | 3 | 26 | 68.09 |
COC1(CNCC2=C1SC=N2)C#C | C#CC1(OC)CNCc2ncsc21 | false | CCC1(CC)CCCC2CCCC21 | c1nc2c(s1)CCNC2 | 194.259 | 51.3407 | 0.7212 | 4 | 1 | 23 | 34.15 |
CC(NN1C(=C)C(=N)NC1=S)C#C | C#CC(C)NN1C(=C)C(=N)NC1=S | false | CCC(C)CC1C(C)CC(C)C1C | C=C1NC(=S)NC1=N | 194.263 | 55.8701 | 0.19377 | 3 | 3 | 23 | 51.15 |
COS(=O)(=O)C1C(O)CC(=N)N1C | COS(=O)(=O)C1C(O)CC(=N)N1C | true | CCC(C)(C)C1C(C)CC(C)C1C | N=C1CCCN1 | 208.239 | 45.8303 | -1.03763 | 5 | 2 | 25 | 90.69 |
CC#CC(C)NC1C(O)CS1(=O)=O | CC#CC(C)NC1C(O)CS1(=O)=O | true | CCCC(C)CC1C(C)CC1(C)C | O=S1(=O)CCC1 | 203.263 | 49.6293 | -0.8968 | 4 | 2 | 26 | 66.4 |
CC1=C2C=CCN2C(=S)NN1C=O | CC1=C2C=CCN2C(=S)NN1C=O | true | CCC1CC(C)C2CCCC2C1C | S=C1NNC=C2C=CCN12 | 195.247 | 52.1827 | 0.3512 | 2 | 1 | 22 | 35.58 |
CCS(=O)(=O)OCCOC(=C)C#C | C#CC(=C)OCCOS(=O)(=O)CC | false | CCC(C)CCCCC(C)(C)CC | 204.247 | 49.3378 | 0.5162 | 4 | 0 | 25 | 52.6 | |
CC(C)CN=CN(O)S(=O)(=O)C#N | CC(C)CN=CN(O)S(=O)(=O)C#N | true | CCC(C)(C)C(C)CCCC(C)C | 205.239 | 46.3553 | 0.17278 | 5 | 1 | 24 | 93.76 | |
CC(CN(O)C(=S)NC=C)OC=O | C=CNC(=S)N(O)CC(C)OC=O | false | CCCC(C)CC(C)C(C)CCC | 204.251 | 51.0342 | 0.2571 | 4 | 2 | 25 | 61.8 | |
C=C(OC(=O)C1=NC=CS1)C1CC1 | C=C(OC(=O)c1nccs1)C1CC1 | false | CC(CC(C)C1CC1)C1CCCC1 | C=C(OC(=O)c1nccs1)C1CC1 | 195.243 | 49.3935 | 2.2236 | 4 | 0 | 22 | 39.19 |
CC(CO)C1=C(CO)SC(C)=C1O | Cc1sc(CO)c(C(C)CO)c1O | false | CCC(C)C1C(CC)CC(C)C1C | c1ccsc1 | 202.275 | 52.1444 | 1.35022 | 4 | 3 | 27 | 60.69 |
NNC(=O)C=C1CN(O)S(=O)(=O)C1 | NNC(=O)C=C1CN(O)S(=O)(=O)C1 | true | CCC(C)CC1CC(C)C(C)(C)C1 | C=C1CNS(=O)(=O)C1 | 207.211 | 42.6924 | -2.0627 | 5 | 3 | 22 | 112.73 |
CCC1OCC2C1CS(=O)(=O)C2=C | C=C1C2COC(CC)C2CS1(=O)=O | false | CCC1CCC2C1CC(C)(C)C2C | C=C1C2COCC2CS1(=O)=O | 202.275 | 49.9378 | 0.9697 | 3 | 0 | 27 | 43.37 |
NCC(=NOC=O)C1=CSC(N)=C1 | NCC(=NOC=O)c1csc(N)c1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccsc1 | 199.235 | 51.4718 | 0.1661 | 6 | 2 | 22 | 90.7 |
CC1CN1C1CC(C)(C#C)S1(=O)=O | C#CC1(C)CC(N2CC2C)S1(=O)=O | false | CCC1(C)CC(C2CC2C)C1(C)C | O=S1(=O)CCC1N1CC1 | 199.275 | 50.7308 | 0.227 | 3 | 0 | 26 | 37.15 |
CC1=CCC2=C(NNC1=N)N=CS2 | CC1=CCc2scnc2NNC1=N | false | CC1CCC2CCCC2CCC1C | N=C1C=CCc2scnc2NN1 | 194.263 | 54.0601 | 1.53927 | 4 | 3 | 23 | 60.8 |
CC1CC1N1N2N=CSC2=CC1=N | CC1CC1n1c(=N)cc2scnn21 | false | CC1CC1C1C(C)CC2CCCC21 | N=c1cc2scnn2n1C1CC1 | 194.263 | 49.7317 | 1.25767 | 5 | 1 | 23 | 46.08 |
CC1CC2C1OC1=C(SN=C1)C2=C | C=C1c2sncc2OC2C(C)CC12 | false | CC1CC2C(C)C3CCCC3CC12 | C=C1c2sncc2OC2CCC12 | 193.271 | 52.835 | 2.5733 | 3 | 0 | 24 | 22.12 |
CCCC1(C)CS(=O)(=O)N(CC)O1 | CCCC1(C)CS(=O)(=O)N(CC)O1 | true | CCCC1(C)CC(CC)C(C)(C)C1 | O=S1(=O)CCON1 | 207.295 | 50.5648 | 1.1421 | 3 | 0 | 30 | 46.61 |
O=C1NC=C(S1)C1CCCOCO1 | O=c1[nH]cc(C2CCCOCO2)s1 | false | CC1CCC(C2CCCCCC2)C1 | O=c1[nH]cc(C2CCCOCO2)s1 | 201.247 | 48.8187 | 1.262 | 4 | 1 | 24 | 51.32 |
CC1CC(CN(N)C(N)=S)C2OC12 | CC1CC(CN(N)C(N)=S)C2OC12 | true | CC(C)C(C)CC1CC(C)C2CC12 | C1CC2OC2C1 | 201.295 | 53.6108 | -0.1709 | 3 | 2 | 28 | 67.81 |
NCC1=C2CC(O)C(=O)OC2=NS1 | NCc1snc2c1CC(O)C(=O)O2 | false | CCC1CCC2CC(C)C(C)CC12 | O=C1CCc2csnc2O1 | 200.219 | 45.3512 | -0.5758 | 6 | 2 | 21 | 85.44 |
ON=CC(=C)CC=CC1=NSC=N1 | C=C(C=NO)CC=Cc1ncsn1 | false | CCCC(C)CCCC1CCCC1 | c1ncsn1 | 195.247 | 52.9785 | 1.9576 | 5 | 1 | 22 | 58.37 |
C=C1CC#CC2=CSC(OC1=O)=C2 | C=C1CC#Cc2csc(c2)OC1=O | false | CC1CCCC2CCC(C2)CC1C | C=C1CC#Cc2csc(c2)OC1=O | 190.223 | 50.589 | 1.9649 | 3 | 0 | 19 | 26.3 |
OS(=O)(=O)C=C1C=CCN1CC=C | C=CCN1CC=CC1=CS(=O)(=O)O | false | CCCC1CCCC1CC(C)(C)C | C=C1C=CCN1 | 201.247 | 50.5416 | 0.7734 | 3 | 1 | 24 | 57.61 |
CC=C1NS(=O)(=O)C=CC(=C)C1N | C=C1C=CS(=O)(=O)NC(=CC)C1N | false | CCC1CC(C)(C)CCC(C)C1C | C=C1C=CS(=O)(=O)NC(=C)C1 | 200.263 | 52.0679 | 0.2204 | 3 | 2 | 25 | 72.19 |
CCN=C1CN2N=C(CO)SC2=N1 | CCN=C1CN2N=C(CO)SC2=N1 | true | CCCC1CC2CC(CC)CC2C1 | N=C1CN2N=CSC2=N1 | 198.251 | 54.2288 | 0.129 | 5 | 1 | 23 | 60.55 |
COC(C)=COCC1=CSC(=O)N1 | COC(C)=COCc1csc(=O)[nH]1 | false | CCC(C)CCCC1CCC(C)C1 | O=c1[nH]ccs1 | 201.247 | 50.4947 | 1.4607 | 4 | 1 | 24 | 51.32 |
CN1C(C)=C(Cl)C2=C1CC(O)CC2 | Cc1c(Cl)c2c(n1C)CC(O)CC2 | false | CC1CCC2C(C)C(C)C(C)C2C1 | c1cc2c([nH]1)CCCC2 | 199.681 | 53.1918 | 1.83652 | 2 | 1 | 27 | 25.16 |
CC1(C)COCCC2N1CS2(=O)=O | CC1(C)COCCC2N1CS2(=O)=O | true | CC1(C)CCCCC2C1CC2(C)C | O=S1(=O)CN2CCOCCC21 | 205.279 | 48.9288 | 0.1993 | 4 | 0 | 28 | 46.61 |
S=C1NNC(C2CN2)C2(CN12)C#C | C#CC12CN1C(=S)NNC2C1CN1 | false | CCC12CC1C(C)CCC2C1CC1 | S=C1NNC(C2CN2)C2CN12 | 194.263 | 52.7181 | -1.5929 | 3 | 3 | 23 | 49.01 |
NCC1CNC2=C(O1)C=C(CN)S2 | NCc1cc2c(s1)NCC(CN)O2 | false | CCC1CCC2CC(CC)CC2C1 | c1cc2c(s1)NCCO2 | 199.279 | 54.1705 | 0.3384 | 5 | 3 | 26 | 73.3 |
CC12NNC(=O)OCC1CS2(=O)=O | CC12NNC(=O)OCC1CS2(=O)=O | true | CC1CCC2CC(C)(C)C2(C)CC1 | O=C1NNC2C(CO1)CS2(=O)=O | 206.223 | 43.3012 | -1.0084 | 5 | 2 | 23 | 84.5 |
NC1=CSC2=C1C(NN=C2)=CC#N | N#CC=C1NN=Cc2scc(N)c21 | false | CCCC1CCCC2CCC(C)C12 | C=C1NN=Cc2sccc21 | 190.231 | 53.0511 | 1.13188 | 5 | 2 | 19 | 74.2 |
CC1CS(=O)(=O)C2COC2C1(C)O | CC1CS(=O)(=O)C2COC2C1(C)O | true | CC1CC(C)(C)C2CCC2C1(C)C | O=S1(=O)CCCC2OCC21 | 206.263 | 47.1026 | -0.4307 | 4 | 1 | 27 | 63.6 |
O=C1NSC(CC#CC2CCC2)=C1 | O=c1cc(CC#CC2CCC2)s[nH]1 | false | CC1CCC(CCCC2CCC2)C1 | O=c1cc(CC#CC2CCC2)s[nH]1 | 193.271 | 53.7607 | 1.7824 | 2 | 1 | 24 | 32.86 |
OCS(=O)(=O)C1CCCC=C1C#C | C#CC1=CCCCC1S(=O)(=O)CO | false | CCC1CCCCC1C(C)(C)CC | C1=CCCCC1 | 200.259 | 50.5606 | 0.4631 | 3 | 1 | 25 | 54.37 |
NC(=N)CNC1=NC=CC(O)=C1Cl | N=C(N)CNc1nccc(O)c1Cl | false | CC(C)CCC1CCCC(C)C1C | c1ccncc1 | 200.629 | 51.3156 | 0.78847 | 4 | 4 | 22 | 95.02 |
CCC(N)C1=C(O)N=C(S1)C(C)C | CCC(N)c1sc(C(C)C)nc1O | false | CCC(C)C1CC(C(C)C)CC1C | c1cscn1 | 200.307 | 55.0872 | 2.3819 | 4 | 2 | 29 | 59.14 |
CC1CC2NCS(=O)(=O)NC1C2N | CC1CC2NCS(=O)(=O)NC1C2N | true | CC1CC2CCC(C)(C)CC1C2C | O=S1(=O)CNC2CCC(C2)N1 | 205.283 | 49.3906 | -1.4292 | 4 | 3 | 28 | 84.22 |
CNC(=S)N1CCNCC1=NC=O | CNC(=S)N1CCNCC1=NC=O | true | CCCC1CCCCC1C(C)CC | N=C1CNCCN1 | 200.267 | 54.7324 | -1.0492 | 3 | 2 | 25 | 56.73 |
CON1SC(=CC1=O)C1NCC=C1 | COn1sc(C2C=CCN2)cc1=O | false | CCC1CC(C2CCCC2)CC1C | O=c1cc(C2C=CCN2)s[nH]1 | 198.247 | 50.9667 | 0.1687 | 5 | 1 | 23 | 43.26 |
CN1N=C(C#N)C2=CS(=O)(=O)N=C12 | Cn1nc(C#N)c2c1=NS(=O)(=O)C=2 | false | CCC1CC(C)C2CC(C)(C)CC12 | O=S1(=O)C=c2cn[nH]c2=N1 | 196.191 | 42.0888 | -2.00722 | 5 | 0 | 17 | 88.11 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.