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(O)CN(CCN)S(=O)(=O)C1O | CC1(O)CN(CCN)S(=O)(=O)C1O | true | CCCC1CC(C)(C)C(C)C1(C)C | O=S1(=O)CCCN1 | 210.255 | 46.1778 | -2.3401 | 5 | 3 | 27 | 103.86 |
O=CCC1=C(CC2=NSN=C12)C#C | C#CC1=C(CC=O)c2nsnc2C1 | false | CCCC1C(CC)CC2CCCC21 | C1=Cc2nsnc2C1 | 190.227 | 50.047 | 1.07 | 4 | 0 | 19 | 42.85 |
NC1CCOC1C1(N)CNS1(=O)=O | NC1CCOC1C1(N)CNS1(=O)=O | true | CC1CCCC1C1(C)CCC1(C)C | O=S1(=O)NCC1C1CCCO1 | 207.255 | 46.1733 | -2.3094 | 5 | 3 | 26 | 107.44 |
CNC1=NC(C)=NC2=C(N)SC=C12 | CNc1nc(C)nc2c(N)scc12 | false | CCC1CC(C)CC2C(C)CCC12 | c1ncc2cscc2n1 | 194.263 | 56.1111 | 1.62362 | 5 | 2 | 23 | 63.83 |
COS(=O)(=O)N=C1CC(N)C(=O)N1 | COS(=O)(=O)N=C1CC(N)C(=O)N1 | true | CCC(C)(C)CC1CC(C)C(C)C1 | N=C1CCC(=O)N1 | 207.211 | 44.0989 | -1.8767 | 5 | 2 | 22 | 110.85 |
CC(=NC1=CN=CS1)N(O)CCN | CC(=Nc1cncs1)N(O)CCN | false | CCCC(C)C(C)CC1CCCC1 | c1cscn1 | 200.267 | 52.4299 | 0.8429 | 5 | 2 | 25 | 74.74 |
CC1C=CC(N=CN1N)S(N)(=O)=O | CC1C=CC(S(N)(=O)=O)N=CN1N | false | CC1CCC(C(C)(C)C)CCC1C | C1=CCNC=NC1 | 204.255 | 50.0156 | -1.2367 | 5 | 2 | 25 | 101.78 |
CC1CC2=C(SC(CN)=C2)C(C)N1 | CC1Cc2cc(CN)sc2C(C)N1 | false | CCC1CC2CC(C)CC(C)C2C1 | c1cc2c(s1)CNCC2 | 196.319 | 56.9271 | 1.802 | 3 | 2 | 29 | 38.05 |
CCNCC(=C)N1SN=CC1=NO | C=C(CNCC)n1sncc1=NO | false | CCCCC(C)C1CCCC1CC | N=c1cns[nH]1 | 200.267 | 51.3272 | 0.3147 | 6 | 2 | 25 | 62.44 |
CC(OC=O)C1=CSN=C1C(C)=O | CC(=O)c1nscc1C(C)OC=O | false | CCCC(C)C1CCCC1C(C)C | c1cnsc1 | 199.231 | 47.6825 | 1.5797 | 5 | 0 | 22 | 56.26 |
NC(=NCC#CC=O)S(=O)(=O)CO | NC(=NCC#CC=O)S(=O)(=O)CO | true | CCCCCCC(C)C(C)(C)CC | 204.207 | 46.335 | -2.132 | 5 | 2 | 21 | 109.82 | |
O=CC1=CC2C3CC1S(=O)(=O)OC23 | O=CC1=CC2C3CC1S(=O)(=O)OC23 | true | CCC1CC2C3CC1C(C)(C)CC23 | O=S1(=O)OC2C3C=CC1CC32 | 200.215 | 43.3248 | -0.1414 | 4 | 0 | 21 | 60.44 |
C=CC1NC2=CNSC2=NC1C#C | C#CC1N=C2SNC=C2NC1C=C | false | CCC1CC2CCCC2CC1CC | C1=C2NCCN=C2SN1 | 191.259 | 55.9864 | 0.6373 | 4 | 2 | 22 | 36.42 |
CC1CCN2C3C12CC(=O)S3(=O)=O | CC1CCN2C3C12CC(=O)S3(=O)=O | true | CC1CC23C(C)CCC2C3C1(C)C | O=C1CC23CCCN2C3S1(=O)=O | 201.247 | 45.5498 | -0.2482 | 4 | 0 | 24 | 54.22 |
CCC1C(N)CC(NC(N)=S)C1O | CCC1C(N)CC(NC(N)=S)C1O | true | CCC1C(C)CC(CC(C)C)C1C | C1CCCC1 | 203.311 | 56.0893 | -0.6937 | 3 | 4 | 30 | 84.3 |
CN1OC2CC(N)(CO2)CS1(=O)=O | CN1OC2CC(N)(CO2)CS1(=O)=O | true | CC1CC2CCC(C)(C2)CC1(C)C | O=S1(=O)CC2COC(C2)ON1 | 208.239 | 43.9102 | -1.3629 | 5 | 1 | 25 | 81.86 |
CN=C1SC(N2CC2)=C(CO)N1N | CN=c1sc(N2CC2)c(CO)n1N | false | CCC1CC(C2CC2)C(CC)C1C | N=c1[nH]cc(N2CC2)s1 | 200.267 | 52.0822 | -0.8938 | 6 | 2 | 25 | 66.55 |
NC(CCC#C)C(=C)C1=NN=NS1 | C#CCCC(N)C(=C)c1nnns1 | false | CCCCC(C)C(C)C1CCCC1 | c1nnns1 | 194.263 | 52.7804 | 0.687 | 5 | 1 | 23 | 64.69 |
OCCC1N(NC2=CSC=C12)C=O | O=CN1Nc2cscc2C1CCO | false | CCCC1C(CC)CC2CCCC21 | c1scc2c1CNN2 | 198.247 | 50.2885 | 0.9705 | 4 | 2 | 23 | 52.57 |
OC1=CC(=NC=C1Cl)C(=O)N1CC1 | O=C(c1cc(O)c(Cl)cn1)N1CC1 | false | CC1CCC(C(C)C2CC2)CC1C | O=C(c1ccccn1)N1CC1 | 198.609 | 46.8153 | 0.8964 | 3 | 1 | 20 | 53.2 |
CC(=C)C1NC1C1CNC(=S)NC1 | C=C(C)C1NC1C1CNC(=S)NC1 | false | CC1CCC(C2CC2C(C)C)CC1 | S=C1NCC(C2CN2)CN1 | 197.307 | 57.6191 | -0.0032 | 2 | 3 | 28 | 46 |
CC1C2CC1C(=O)S(=O)(=O)NCC2 | CC1C2CCNS(=O)(=O)C(=O)C1C2 | false | CC1C2CCCC(C)(C)C(C)C1C2 | O=C1C2CC(CCNS1(=O)=O)C2 | 203.263 | 47.3075 | 0.1083 | 3 | 1 | 26 | 63.24 |
NC(CC12CN1C(=S)N1CC21)C=C | C=CC(N)CC12CN1C(=S)N1CC12 | false | CCC(C)CC12CC1C(C)C1CC12 | S=C1N2CC2C2CN12 | 195.291 | 55.3184 | -0.0731 | 2 | 1 | 26 | 32.04 |
O=C1NS(=O)(=O)C(O1)C#CC1CC1 | O=C1NS(=O)(=O)C(C#CC2CC2)O1 | false | CC1CC(CCC2CC2)C(C)(C)C1 | O=C1NS(=O)(=O)C(C#CC2CC2)O1 | 201.203 | 42.8245 | -0.2045 | 4 | 1 | 20 | 72.47 |
C=CC(=C)C1=NN=CC(=C)S1(=O)=O | C=CC(=C)C1=NN=CC(=C)S1(=O)=O | true | CCC(C)C1CCCC(C)C1(C)C | C=C1C=NN=CS1(=O)=O | 196.231 | 53.3238 | 1.055 | 4 | 0 | 21 | 58.86 |
O=S1(=O)CCN1C1C2CN=CNC12 | O=S1(=O)CCN1C1C2CN=CNC21 | false | CC1(C)CCC1C1C2CCCCC21 | O=S1(=O)CCN1C1C2CN=CNC21 | 201.251 | 48.0535 | -1.3697 | 4 | 1 | 24 | 61.77 |
COC1=C2SC=NC2=NN1C(C)=C | C=C(C)n1nc2ncsc2c1OC | false | CCC1C(C(C)C)CC2CCCC21 | c1nc2n[nH]cc2s1 | 195.247 | 52.961 | 1.992 | 5 | 0 | 22 | 39.94 |
COC1C(O)CNC2=C(O)SN=C12 | COC1c2nsc(O)c2NCC1O | false | CCC1C(C)CCC2C(C)CCC12 | c1snc2c1NCCC2 | 202.235 | 48.0253 | 0.3226 | 6 | 3 | 23 | 74.61 |
CC#CCCC12CC(CN1)S2(=O)=O | CC#CCCC12CC(CN1)S2(=O)=O | true | CCCCCC12CCC(C1)C2(C)C | O=S1(=O)C2CNC1C2 | 199.275 | 50.7425 | 0.2765 | 3 | 1 | 26 | 46.17 |
NC1=CSC(=C1)C12NC1CCC2=O | Nc1csc(C23NC2CCC3=O)c1 | false | CC1CCC(C23CC2CCC3C)C1 | O=C1CCC2NC12c1cccs1 | 194.259 | 51.5741 | 0.8603 | 4 | 2 | 23 | 65.03 |
CC1NC(=S)NC(C)(C(C)=C)C1=O | C=C(C)C1(C)NC(=S)NC(C)C1=O | false | CC1CC(C)C(C)C(C)(C(C)C)C1 | O=C1CNC(=S)NC1 | 198.291 | 56.5574 | 0.7565 | 2 | 2 | 27 | 41.13 |
NN=C1CC2OCC22NC(=S)NC12 | NN=C1CC2OCC23NC(=S)NC13 | false | CCC1CC2CCC23CC(C)CC13 | N=C1CC2OCC23NC(=S)NC13 | 198.251 | 51.3678 | -1.3113 | 4 | 3 | 23 | 71.67 |
OCC12NC(=S)NCC3CC1CC23 | OCC12NC(=S)NCC3CC1CC32 | false | CCC12CC(C)CCC3CC1CC32 | S=C1NCC2CC3CC2C3N1 | 198.291 | 53.2572 | -0.1488 | 2 | 3 | 27 | 44.29 |
C=NN1SC2=NCCCCCC1=N2 | C=NN1SC2=NCCCCCC1=N2 | true | CCC1CC2CCCCCCC1C2 | C1CCN=C2N=C(CC1)NS2 | 196.279 | 57.184 | 1.8943 | 5 | 0 | 25 | 40.32 |
CCC1=C(Cl)C(C)=NC(=N)C=C1N | CCc1c(N)cc(=N)nc(C)c1Cl | false | CCC1C(C)CC(C)CC(C)C1C | N=c1cccccn1 | 197.669 | 53.6291 | 1.66749 | 3 | 2 | 25 | 62.76 |
CCC1C(N)C=CC2=C1SC(C)=N2 | CCC1c2sc(C)nc2C=CC1N | false | CCC1C(C)CCC2CC(C)CC21 | C1=Cc2ncsc2CC1 | 194.303 | 56.8924 | 2.29922 | 3 | 1 | 27 | 38.91 |
C1CC1N1CCC2=C(SN=C2)N=C1 | C1=Nc2sncc2CCN1C1CC1 | false | C1CC2CCC(C3CC3)CCC2C1 | C1=Nc2sncc2CCN1C1CC1 | 193.275 | 53.698 | 1.8234 | 4 | 0 | 24 | 28.49 |
OC1=C2OCC1=C1N=NSC1=C2O | Oc1c2c(O)c3snnc3c1CO2 | false | CC1C2CCC(C2C)C2CCCC12 | c1c2cc3snnc3c1CO2 | 196.187 | 45.0766 | 0.9949 | 6 | 2 | 17 | 75.47 |
NC1C2=C(CCC1=C)SC(N)=C2Cl | C=C1CCc2sc(N)c(Cl)c2C1N | false | CC1CCC2CC(C)C(C)C2C1C | C=C1CCc2sccc2C1 | 214.721 | 58.1308 | 2.4859 | 3 | 2 | 24 | 52.04 |
CN(C=NC=N)C1=CC(=CS1)C#N | CN(C=NC=N)c1cc(C#N)cs1 | false | CCCCC(C)C1CCC(CC)C1 | c1ccsc1 | 192.247 | 54.7127 | 1.69135 | 3 | 1 | 21 | 63.24 |
CCCC(OC)C1=CSN(C)C1=O | CCCC(OC)c1csn(C)c1=O | false | CCCC(CC)C1CCC(C)C1C | O=c1ccs[nH]1 | 201.291 | 54.218 | 1.9344 | 4 | 0 | 28 | 31.23 |
O=C1SC=CN1C1=CC=CC(=O)O1 | O=c1cccc(-n2ccsc2=O)o1 | false | CC1CCCC(C2CCCC2C)C1 | O=c1cccc(-n2ccsc2=O)o1 | 195.199 | 48.452 | 0.8522 | 5 | 0 | 18 | 52.21 |
CC1=C(C(N)CC2CC2)C(=N)SN1 | Cc1[nH]sc(=N)c1C(N)CC1CC1 | false | CC1CCC(C)C1C(C)CC1CC1 | N=c1s[nH]cc1CCC1CC1 | 197.307 | 53.5308 | 1.66399 | 3 | 3 | 28 | 65.66 |
CC12CC3OC(C3O1)S(=O)(=O)CO2 | CC12CC3OC(C3O1)S(=O)(=O)CO2 | true | CC12CCC(C)(C)C3CC(C1)C3C2 | O=S1(=O)COC2CC3OC1C3O2 | 206.219 | 41.4278 | -0.3811 | 5 | 0 | 23 | 61.83 |
CC12CCN=C1NC(=S)N(O)CC2 | CC12CCN=C1NC(=S)N(O)CC2 | true | CC1CCC2(C)CCCC2CC1C | S=C1NCCC2CCN=C2N1 | 199.279 | 53.8692 | 0.7643 | 3 | 2 | 26 | 47.86 |
CNC(=S)N1NCC=C(C)C2CC12 | CNC(=S)N1NCC=C(C)C2CC21 | false | CCC(C)C1CCCC(C)C2CC12 | C1=CC2CC2NNC1 | 197.307 | 57.1514 | 0.6457 | 2 | 2 | 28 | 27.3 |
CC(C)C1ON(C(C)C1C)C(N)=S | CC(C)C1ON(C(N)=S)C(C)C1C | false | CC(C)C1CC(C(C)C)C(C)C1C | C1CNOC1 | 202.323 | 56.9614 | 1.5264 | 2 | 1 | 31 | 38.49 |
CCCC1N(C)NC(=O)NS1(=O)=O | CCCC1N(C)NC(=O)NS1(=O)=O | true | CCCC1C(C)CC(C)CC1(C)C | O=C1NNCS(=O)(=O)N1 | 207.255 | 47.0462 | -0.398 | 4 | 2 | 26 | 78.51 |
NC1=C(NC2CCOC2)SNC1=O | Nc1c(NC2CCOC2)s[nH]c1=O | false | CC1CCC(CC2CCCC2)C1C | O=c1cc(NC2CCOC2)s[nH]1 | 201.251 | 52.1988 | 0.2194 | 5 | 3 | 24 | 80.14 |
CC1C2N(C(N)=S)C(=C)OCC12C | C=C1OCC2(C)C(C)C2N1C(N)=S | false | CC(C)C1C(C)CCC2(C)C(C)C12 | C=C1NC2CC2CO1 | 198.291 | 54.7754 | 1.058 | 2 | 1 | 27 | 38.49 |
NCC12OCC1(CC=C2)S(O)(=O)=O | NCC12C=CCC1(S(=O)(=O)O)CO2 | false | CCC12CCCC1(C(C)(C)C)CC2 | C1=CC2OCC2C1 | 205.235 | 45.774 | -0.6994 | 4 | 2 | 24 | 89.62 |
COC1=NSC2=C1N1CC2C(=O)C1 | COc1nsc2c1N1CC(=O)C2C1 | false | CCC1CCC2C3CC(CC3C)C12 | O=C1CN2CC1c1sncc12 | 196.231 | 48.627 | 0.638 | 5 | 0 | 21 | 42.43 |
OC1C2CC2N2C(C=C)C2S1(=O)=O | C=CC1C2N1C1CC1C(O)S2(=O)=O | false | CCC1C2C3CC3C(C)C(C)(C)C12 | O=S1(=O)CC2CC2N2CC21 | 201.247 | 46.4336 | -0.682 | 4 | 1 | 24 | 57.38 |
C=CC12CC1C(=O)S(=O)(=O)N2C=N | C=CC12CC1C(=O)S(=O)(=O)N2C=N | true | CCC1C(C)(C)C(C)C2CC21CC | O=C1C2CC2NS1(=O)=O | 200.219 | 45.5845 | -0.28983 | 4 | 1 | 21 | 78.3 |
CC(C#CS(O)(=O)=O)N(C)C(C)=N | CC(=N)N(C)C(C)C#CS(=O)(=O)O | false | CC(C)C(C)C(C)CCC(C)(C)C | 204.251 | 49.9503 | 0.15257 | 3 | 2 | 25 | 81.46 | |
CC1OC2OC=CC(C)C2S1(=O)=O | CC1C=COC2OC(C)S(=O)(=O)C12 | false | CC1CCCC2CC(C)C(C)(C)C12 | O=S1(=O)COC2OC=CCC21 | 204.247 | 46.4318 | 0.6521 | 4 | 0 | 25 | 52.6 |
CC1=C(N=CN1)C1=CSC(C)=C1N | Cc1[nH]cnc1-c1csc(C)c1N | false | CC1CCC(C2CCCC2C)C1C | c1nc(-c2ccsc2)c[nH]1 | 193.275 | 55.7871 | 2.33724 | 3 | 2 | 24 | 54.7 |
CC(=N)NC1=C(CCO)SN=C1N | CC(=N)Nc1c(N)nsc1CCO | false | CCCC1CCC(C)C1CC(C)C | c1cnsc1 | 200.267 | 54.3396 | 0.66917 | 5 | 4 | 25 | 95.02 |
O=C1NCC1C#CC1=CNC(=O)S1 | O=C1NCC1C#Cc1c[nH]c(=O)s1 | false | CC1CCC(CCC2CCC2C)C1 | O=C1NCC1C#Cc1c[nH]c(=O)s1 | 194.215 | 48.3174 | -0.4661 | 3 | 2 | 19 | 61.96 |
COC1OC2(CCC1S2(=O)=O)C=O | COC1OC2(C=O)CCC1S2(=O)=O | false | CCC1CC2(CC)CCC1C2(C)C | O=S1(=O)C2CCC1OC2 | 206.219 | 42.6188 | -0.5385 | 5 | 0 | 23 | 69.67 |
COC1C2(C)CN2S(=O)(=O)C1(C)C | COC1C2(C)CN2S(=O)(=O)C1(C)C | true | CCC1C2(C)CC2C(C)(C)C1(C)C | O=S1(=O)CCC2CN21 | 205.279 | 48.9068 | 0.1977 | 3 | 0 | 28 | 46.38 |
O=C1C#CC2=CC=C(CN3CC13)S2 | O=C1C#Cc2ccc(s2)CN2CC12 | false | CC1CCC2CCC(C2)CC2CC12 | O=C1C#Cc2ccc(s2)CN2CC12 | 189.239 | 50.402 | 0.8665 | 3 | 0 | 20 | 20.08 |
NN1C(=C)C(CON=C)OS1(=O)=O | C=NOCC1OS(=O)(=O)N(N)C1=C | false | CCCCC1CC(C)(C)C(C)C1C | C=C1COS(=O)(=O)N1 | 207.211 | 44.4602 | -1.0484 | 6 | 1 | 22 | 94.22 |
NC(=S)N1C=COCC(=C)N1C=N | C=C1COC=CN(C(N)=S)N1C=N | false | CCC1C(C)CCCCC1C(C)C | C=C1COC=CNN1 | 198.251 | 53.4791 | 0.37117 | 3 | 2 | 23 | 65.58 |
NCC1=NC(C=C)C2CN2C(=S)N1 | C=CC1N=C(CN)NC(=S)N2CC12 | false | CCC1CC(C)C2CC2C(CC)C1 | S=C1NC=NCC2CN12 | 196.279 | 56.7021 | -0.5295 | 3 | 2 | 25 | 53.42 |
ON1C=NC2=C1SC=C2CC1CN1 | On1cnc2c(CC3CN3)csc21 | false | CC1CCC2C(CC3CC3)CCC12 | c1nc2c(CC3CN3)csc2[nH]1 | 195.247 | 50.2892 | 0.8494 | 5 | 2 | 22 | 59.99 |
NCC1(C=COC2CC12)S(N)(=O)=O | NCC1(S(N)(=O)=O)C=COC2CC21 | false | CCC1(C(C)(C)C)CCCC2CC21 | C1=COC2CC2C1 | 204.251 | 47.0126 | -1.0952 | 4 | 2 | 25 | 95.41 |
OC1CC2CCS(=O)(=O)C1(N2)C#N | N#CC12NC(CCS1(=O)=O)CC2O | false | CCC12CC(CCC1(C)C)CC2C | O=S1(=O)CCC2CCC1N2 | 202.235 | 44.2953 | -1.25242 | 5 | 2 | 23 | 90.19 |
CC1=C(OC2CC1C2)C1=CSC=C1 | CC1=C(c2ccsc2)OC2CC1C2 | false | CC1C2CC(C2)CC1C1CCCC1 | C1=C(c2ccsc2)OC2CC1C2 | 192.283 | 54.51 | 3.2879 | 2 | 0 | 25 | 9.23 |
NCCCC1CN1C(=N)S(O)(=O)=O | N=C(N1CC1CCCN)S(=O)(=O)O | false | CCCCC1CC1C(C)C(C)(C)C | C1CN1 | 207.255 | 48.0577 | -0.76793 | 4 | 3 | 26 | 107.25 |
CON=CCC1(O)CC1S(C)(=O)=O | CON=CCC1(O)CC1S(C)(=O)=O | true | CCCCCC1(C)CC1C(C)(C)C | C1CC1 | 207.251 | 48.3166 | -0.4433 | 5 | 1 | 26 | 75.96 |
CCC12CC(O1)C1=C(C2)SC(O)=C1 | CCC12Cc3sc(O)cc3C(C1)O2 | false | CCC12CC3CC(C)CC3C(C1)C2 | c1cc2c(s1)CC1CC2O1 | 196.271 | 51.1528 | 2.62 | 3 | 1 | 25 | 29.46 |
OCCC1=C2CNC(=S)NC2=NS1 | OCCc1snc2c1CNC(=S)N2 | false | CCCC1CCC2CC(C)CCC12 | S=C1NCc2csnc2N1 | 215.303 | 55.9642 | 0.4779 | 4 | 3 | 22 | 57.18 |
CN1CC2C1S(=O)(=O)OC2=CC#N | CN1CC2C(=CC#N)OS(=O)(=O)C21 | false | CCCC1CC(C)(C)C2C(C)CC12 | C=C1OS(=O)(=O)C2NCC12 | 200.219 | 43.6088 | -0.35842 | 5 | 0 | 21 | 70.4 |
CNC1=C(N=CO1)C1=C(O)SC=C1 | CNc1ocnc1-c1ccsc1O | false | CCC1CCCC1C1CCCC1C | c1nc(-c2ccsc2)co1 | 196.231 | 51.0275 | 2.1504 | 5 | 2 | 21 | 58.29 |
CC1=NC(CC=C)=NNC(=S)N1O | C=CCC1=NNC(=S)N(O)C(C)=N1 | false | CCCC1CCC(C)C(C)C(C)C1 | S=C1NC=NC=NN1 | 198.251 | 54.7172 | 0.8737 | 4 | 2 | 23 | 60.22 |
O=C1CC2COC1C1C2NS1(=O)=O | O=C1CC2COC1C1C2NS1(=O)=O | true | CC1CC2CCC1C1C2CC1(C)C | O=C1CC2COC1C1C2NS1(=O)=O | 203.219 | 42.4855 | -1.3556 | 4 | 1 | 22 | 72.47 |
OC(C#C)C(=C)CC1=NSC(=O)S1 | C#CC(O)C(=C)Cc1nsc(=O)s1 | false | CCC(C)C(C)CC1CCC(C)C1 | O=c1scns1 | 213.283 | 53.9448 | 0.6576 | 5 | 1 | 20 | 50.19 |
NCC1CON(C=NO)S(=O)(=O)C1 | NCC1CON(C=NO)S(=O)(=O)C1 | true | CCCC1CCC(CC)CC1(C)C | O=S1(=O)CCCON1 | 209.227 | 44.4007 | -1.4442 | 6 | 2 | 24 | 105.22 |
CC1=CN=C(S1)C=C1CON=C1C | CC1=NOCC1=Cc1ncc(C)s1 | false | CC1CCC(CC2CCCC2C)C1 | C1=NOCC1=Cc1nccs1 | 194.259 | 53.889 | 2.24102 | 4 | 0 | 23 | 34.48 |
CC1(C)CC2=CC(Cl)=CN2C=CO1 | CC1(C)Cc2cc(Cl)cn2C=CO1 | false | CC1CC2CCCC(C)(C)CC2C1 | C1=Cn2cccc2CCO1 | 197.665 | 53.64 | 2.921 | 2 | 0 | 25 | 14.16 |
OCCC1C2COCS(=O)(=O)NN12 | O=S1(=O)COCC2C(CCO)N2N1 | false | CCCC1C2CCCC(C)(C)CC12 | O=S1(=O)COCC2CN2N1 | 208.239 | 43.9923 | -1.7563 | 5 | 2 | 25 | 78.64 |
OCC=C(C#C)C1=C(O)C(Cl)=CS1 | C#CC(=CCO)c1scc(Cl)c1O | false | CCCC(CC)C1CCC(C)C1C | c1ccsc1 | 214.673 | 54.8896 | 2.116 | 3 | 2 | 20 | 40.46 |
CC=C(COS(C)(=O)=O)OCC#C | C#CCOC(=CC)COS(C)(=O)=O | false | CCCCC(CC)CCC(C)(C)C | 204.247 | 49.3378 | 0.5162 | 4 | 0 | 25 | 52.6 | |
COC1(CN)CN(C2CC2)S1(=O)=O | COC1(CN)CN(C2CC2)S1(=O)=O | true | CCC1(CC)CC(C2CC2)C1(C)C | O=S1(=O)CCN1C1CC1 | 206.267 | 47.4422 | -0.9044 | 4 | 1 | 27 | 72.63 |
CC(=CC(=O)C#C)N1C=NSC1=O | C#CC(=O)C=C(C)n1cnsc1=O | false | CCC(C)CC(C)C1CCCC1C | O=c1[nH]cns1 | 194.215 | 50.161 | 0.3679 | 5 | 0 | 19 | 51.96 |
CC(=CC1=CSC(=O)N1)N(N)C=O | CC(=Cc1csc(=O)[nH]1)N(N)C=O | false | CCC(C)C(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 199.235 | 50.6811 | 0.1293 | 4 | 2 | 22 | 79.19 |
ClC1=C(CCNC2CNC2)NC=C1 | Clc1cc[nH]c1CCNC1CNC1 | false | CC1CCCC1CCCC1CCC1 | c1c[nH]c(CCNC2CNC2)c1 | 199.685 | 54.1671 | 0.772 | 2 | 3 | 27 | 39.85 |
C=CC1N2C(=O)SN=C2OC11CC1 | C=CC1n2c(nsc2=O)OC12CC2 | false | CCC1C2C(C)CCC2CC12CC2 | O=c1snc2n1CC1(CC1)O2 | 196.231 | 48.201 | 0.9569 | 5 | 0 | 21 | 44.12 |
CC(=C)C(C(N)=N)C1=CN=C(N)S1 | C=C(C)C(C(=N)N)c1cnc(N)s1 | false | CC1CCC(C(C(C)C)C(C)C)C1 | c1cscn1 | 196.279 | 55.9955 | 1.32097 | 4 | 3 | 25 | 88.78 |
CCC1CN=C(N(C)O1)S(C)(=O)=O | CCC1CN=C(S(C)(=O)=O)N(C)O1 | false | CCC1CCC(C(C)(C)C)C(C)C1 | C1=NCCON1 | 206.267 | 50.0728 | 0.0426 | 5 | 0 | 27 | 58.97 |
CC12CCC(C=C)=C1NS(=O)(=O)O2 | C=CC1=C2NS(=O)(=O)OC2(C)CC1 | false | CCC1CCC2(C)CC(C)(C)CC12 | O=S1(=O)NC2=CCCC2O1 | 201.247 | 48.0025 | 0.8436 | 3 | 1 | 24 | 55.4 |
CCC(N1CC1)C1=NC(SN1)=NC | CCC(c1nc(=NC)s[nH]1)N1CC1 | false | CCC1CCC(C(CC)C2CC2)C1 | N=c1nc(CN2CC2)[nH]s1 | 198.295 | 52.5567 | 0.7684 | 4 | 1 | 27 | 44.05 |
CN1C=C(C2CNN=C12)S(N)(=O)=O | CN1C=C(S(N)(=O)=O)C2CNN=C21 | false | CC1CC(C(C)(C)C)C2CCCC12 | C1=CC2CNN=C2N1 | 202.239 | 47.8809 | -1.4054 | 5 | 2 | 23 | 87.79 |
CC1=C(CCCN=CNO)N=CS1 | Cc1scnc1CCCN=CNO | false | CCCCCCCC1CCCC1C | c1cscn1 | 199.279 | 53.4532 | 1.39122 | 4 | 2 | 26 | 57.51 |
CON1C(C(C)NC1=S)C(=O)CO | CON1C(=S)NC(C)C1C(=O)CO | false | CCC(C)C1C(C)CC(C)C1CC | S=C1NCCN1 | 204.251 | 49.9245 | -0.9436 | 4 | 2 | 25 | 61.8 |
O=C1NC=C(S1)N1CCCC(=O)C1 | O=C1CCCN(c2c[nH]c(=O)s2)C1 | false | CC1CCCC(C2CCC(C)C2)C1 | O=C1CCCN(c2c[nH]c(=O)s2)C1 | 198.247 | 51.3937 | 0.6057 | 4 | 1 | 23 | 53.17 |
NN1SC2=C(C=C3CCOC23)C1=N | N=c1c2c(sn1N)C1OCCC1=C2 | false | CC1CC2C3CCCC3CC2C1C | N=c1[nH]sc2c1C=C1CCOC12 | 195.247 | 49.6011 | 0.60127 | 5 | 2 | 22 | 64.03 |
O=S1(=O)CC2OC3C(N1)C3C21CO1 | O=S1(=O)CC2OC3C(N1)C3C21CO1 | true | CC1(C)CC2C3CC(C1)C1(CC1)C32 | O=S1(=O)CC2OC3C(N1)C3C21CO1 | 203.219 | 41.5445 | -1.5458 | 4 | 1 | 22 | 67.93 |
OCCC1C2OC3=C(OC12)C=NS3 | OCCC1C2Oc3cnsc3OC12 | false | CCCC1C2CC3CCCC3CC12 | c1nsc2c1OC1CC1O2 | 199.231 | 46.1388 | 0.6637 | 5 | 1 | 22 | 51.58 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.