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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CS(=O)(=O)C1C2CC2C(O)S1(=O)=O | CS(=O)(=O)C1C2CC2C(O)S1(=O)=O | true | CC1C2CC2C(C(C)(C)C)C1(C)C | O=S1(=O)CC2CC2C1 | 226.275 | 45.1554 | -1.26 | 5 | 1 | 23 | 88.51 |
C=NN=C1SC=C2CC(=C)C(=N)N12 | C=NN=c1scc2n1C(=N)C(=C)C2 | false | CCCC1CCC2CC(C)C(C)C12 | C=C1Cc2csc(=N)n2C1=N | 192.247 | 53.3897 | 1.00357 | 5 | 1 | 21 | 53.5 |
CC1CN1C1=C(SNC1=O)C=NO | CC1CN1c1c(C=NO)s[nH]c1=O | false | CCCC1CCC(C)C1C1CC1C | O=c1[nH]scc1N1CC1 | 199.235 | 51.1282 | 0.453 | 5 | 2 | 22 | 68.46 |
OC1C=CC(=C1)C1OC2=CSC=C12 | OC1C=CC(C2Oc3cscc32)=C1 | false | CC1CCC(C2CC3CCCC32)C1 | C1=CC(C2Oc3cscc32)=CC1 | 192.239 | 50.9178 | 2.0387 | 3 | 1 | 21 | 29.46 |
CC(C)N(CC1=CSC(=O)S1)C=N | CC(C)N(C=N)Cc1csc(=O)s1 | false | CCC(CC1CCC(C)C1)C(C)C | O=c1sccs1 | 216.331 | 57.9287 | 1.98727 | 4 | 1 | 25 | 44.16 |
CC(=O)C1=C(C)C(=C)CS(=O)(=O)O1 | C=C1CS(=O)(=O)OC(C(C)=O)=C1C | false | CC(C)C1CC(C)(C)CC(C)C1C | C=C1C=COS(=O)(=O)C1 | 202.231 | 47.3928 | 0.7656 | 4 | 0 | 23 | 60.44 |
COC=C(C)C1=NC(=NS1)C(N)=O | COC=C(C)c1nc(C(N)=O)ns1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1ncsn1 | 199.235 | 49.0869 | 0.6442 | 5 | 1 | 22 | 78.1 |
CC1C2=C(CC(O)C=C1C)SC=C2 | CC1=CC(O)Cc2sccc2C1C | false | CC1CC(C)C(C)C2CCCC2C1 | C1=CCc2ccsc2CC1 | 194.299 | 56.2018 | 2.7149 | 2 | 1 | 27 | 20.23 |
CC1CCN(C1)C1=CSN(N)C1=O | CC1CCN(c2csn(N)c2=O)C1 | false | CC1CCC(C2CCC(C)C2C)C1 | O=c1[nH]scc1N1CCCC1 | 199.279 | 54.7234 | 0.4698 | 5 | 1 | 26 | 51.26 |
COC12C3CC(CC13)C(=O)S2(=O)=O | COC12C3CC(CC31)C(=O)S2(=O)=O | false | CCC12C3CC(CC31)C(C)C2(C)C | O=C1C2CC3C(C2)C3S1(=O)=O | 202.231 | 43.3708 | -0.0599 | 4 | 0 | 23 | 60.44 |
COC1C=CN(C2CC12)S(C)(=O)=O | COC1C=CN(S(C)(=O)=O)C2CC12 | false | CCC1CCC(C(C)(C)C)C2CC12 | C1=CNC2CC2C1 | 203.263 | 48.5148 | 0.1788 | 3 | 0 | 26 | 46.61 |
CC1OC(OCC=C)C2=C1C=NS2 | C=CCOC1OC(C)c2cnsc21 | false | CCCCC1CC(C)C2CCCC12 | c1nsc2c1COC2 | 197.259 | 50.504 | 2.4355 | 4 | 0 | 24 | 31.35 |
COCC1=CSC=C1C1=CNNC1 | COCc1cscc1C1=CNNC1 | false | CCCC1CCCC1C1CCCC1 | C1=C(c2ccsc2)CNN1 | 196.275 | 54.1474 | 1.3432 | 4 | 2 | 25 | 33.29 |
N=C1NOC2C3=C(SN=C3)C3OC123 | N=C1NOC2c3cnsc3C3OC123 | false | CC1CCC2C3CCCC3C3CC123 | N=C1NOC2c3cnsc3C3OC123 | 195.203 | 43.3594 | 0.51997 | 5 | 2 | 18 | 70.53 |
NCC(CCO)NS(=O)(=O)N1CC1 | NCC(CCO)NS(=O)(=O)N1CC1 | true | CCCC(CC)CC(C)(C)C1CC1 | C1CN1 | 209.271 | 48.1737 | -2.1539 | 4 | 3 | 28 | 95.43 |
NC(=S)N(C=C)C1=CCC2(CO2)C1 | C=CN(C(N)=S)C1=CCC2(CO2)C1 | false | CCC(C(C)C)C1CCC2(CC2)C1 | C1=CCC2(C1)CO2 | 196.275 | 54.8214 | 1.1222 | 2 | 1 | 25 | 41.79 |
COC1=CN(OC2=C1C=CS2)C=O | COC1=CN(C=O)Oc2sccc21 | false | CCC1CC(CC)C2CCCC2C1 | C1=Cc2ccsc2ON1 | 197.215 | 47.836 | 1.4587 | 4 | 0 | 20 | 38.77 |
CC(C)C1CN1C(=S)N(N)C(C)=O | CC(=O)N(N)C(=S)N1CC1C(C)C | false | CC(C)C(C)C(C)C1CC1C(C)C | C1CN1 | 201.295 | 54.6374 | 0.3337 | 3 | 1 | 28 | 49.34 |
CCN1CC2=C(C1)C1=C(C2)SC=C1 | CCN1CC2=C(C1)c1ccsc1C2 | false | CCC1CC2CC3CCCC3C2C1 | c1cc2c(s1)CC1=C2CNC1 | 191.299 | 57.057 | 2.3933 | 2 | 0 | 26 | 3.24 |
COC(=N)N1N(C)C(=S)N(C)C1=C | C=C1N(C)C(=S)N(C)N1C(=N)OC | false | CCC(C)C1C(C)C(C)C(C)C1C | C=C1NNC(=S)N1 | 200.267 | 53.8387 | 0.41787 | 3 | 1 | 25 | 42.8 |
CC1(O)C(=C)CC2=C1NSC2=NO | C=C1Cc2c([nH]sc2=NO)C1(C)O | false | CCC1CCC2C1CC(C)C2(C)C | C=C1Cc2[nH]sc(=N)c2C1 | 198.247 | 48.434 | 0.6859 | 4 | 3 | 23 | 68.61 |
CNC1=CN(C)C(S1)=NC(C)CO | CNc1cn(C)c(=NC(C)CO)s1 | false | CCC(C)CC1CC(CC)CC1C | N=c1[nH]ccs1 | 201.295 | 54.9475 | 0.4098 | 5 | 2 | 28 | 49.55 |
O=CC1CCS(=O)(=O)C(=O)NNC1 | O=CC1CCS(=O)(=O)C(=O)NNC1 | true | CCC1CCCC(C)C(C)(C)CC1 | O=C1NNCCCCS1(=O)=O | 206.223 | 44.4922 | -1.1658 | 5 | 2 | 23 | 92.34 |
OCC1=CC2=C(CNS2(=O)=O)C=N1 | O=S1(=O)NCc2cnc(CO)cc21 | false | CCC1CCC2CCC(C)(C)C2C1 | O=S1(=O)NCc2cnccc21 | 200.219 | 44.1853 | -0.6342 | 4 | 2 | 21 | 79.29 |
CC1C(=C)C(C)=C(CS1(=O)=O)C#N | C=C1C(C)=C(C#N)CS(=O)(=O)C1C | false | CCC1CC(C)(C)C(C)C(C)C1C | C=C1C=CCS(=O)(=O)C1 | 197.259 | 50.7018 | 1.19958 | 3 | 0 | 24 | 57.93 |
CC1C2NC(=O)NC(=S)NOC12C | CC1C2NC(=O)NC(=S)NOC12C | true | CC1CCC2(C)C(C)C2CC(C)C1 | O=C1NC(=S)NOC2CC2N1 | 201.251 | 49.8431 | -0.1177 | 3 | 3 | 24 | 62.39 |
CC(=O)C(N1CC1)C1=CN=C(N)S1 | CC(=O)C(c1cnc(N)s1)N1CC1 | false | CC1CCC(C(C(C)C)C2CC2)C1 | c1ncc(CN2CC2)s1 | 197.263 | 51.5214 | 0.671 | 5 | 1 | 24 | 58.99 |
ClC1=CNN2CCC(NN=C12)C#N | N#CC1CCN2NC=C(Cl)C2=NN1 | false | CCC1CCC2CCC(C)C2CC1 | C1=CC2=NNCCCN2N1 | 197.629 | 48.3664 | 0.08578 | 5 | 2 | 21 | 63.45 |
NCC(COC1=CSN=C1)N1CC1 | NCC(COc1cnsc1)N1CC1 | false | CCC(CCC1CCCC1)C1CC1 | c1nscc1OCCN1CC1 | 199.279 | 52.0244 | 0.1648 | 5 | 1 | 26 | 51.15 |
OC1=CC2=C(SC=N2)C=C(C1)C#N | N#CC1=Cc2scnc2C=C(O)C1 | false | CCC1CC(C)CC2CCCC2C1 | C1=Cc2ncsc2C=CC1 | 190.227 | 50.9268 | 2.35268 | 4 | 1 | 19 | 56.91 |
CS(=O)(=O)C1COC2=C(C1)SC=N2 | CS(=O)(=O)C1COc2ncsc2C1 | false | CC(C)(C)C1CCC2CCCC2C1 | c1nc2c(s1)CCCO2 | 219.287 | 49.9448 | 0.4912 | 5 | 0 | 22 | 56.26 |
CC1=COCC(=CC2CC2)S1(=O)=O | CC1=COCC(=CC2CC2)S1(=O)=O | true | CC1CCCC(CC2CC2)C1(C)C | O=S1(=O)C=COCC1=CC1CC1 | 200.259 | 49.4358 | 1.5866 | 3 | 0 | 25 | 43.37 |
CCNC1C2NC(=S)NC1S2(=O)=O | CCNC1C2NC(=S)NC1S2(=O)=O | true | CCCC1C2CC(C)CC1C2(C)C | O=S1(=O)C2CC1NC(=S)N2 | 221.307 | 52.8299 | -1.4772 | 4 | 3 | 24 | 70.23 |
C=C1C=CC2CN2C(=S)NCC1=O | C=C1C=CC2CN2C(=S)NCC1=O | true | CC1CCC(C)C2CC2CCC1C | C=C1C=CC2CN2C(=S)NCC1=O | 194.259 | 54.3817 | 0.2402 | 2 | 1 | 23 | 32.11 |
CCS(=O)(=O)CNN(C)C(=O)CO | CCS(=O)(=O)CNN(C)C(=O)CO | true | CCC(C)C(C)CCC(C)(C)CC | 210.255 | 47.3193 | -1.6661 | 5 | 2 | 27 | 86.71 | |
NC(=S)N1C2CC2N=CN1CC=C | C=CCN1C=NC2CC2N1C(N)=S | false | CCCC1CCC2CC2C1C(C)C | C1=NC2CC2NN1 | 196.279 | 56.2124 | 0.1178 | 3 | 1 | 25 | 44.86 |
ON=C1C2NC3C2C2C1C3S2(=O)=O | O=S1(=O)C2C3NC4C(=NO)C2C1C43 | false | CCC1C2CC3C2C2C1C3C2(C)C | N=C1C2NC3C2C2C1C3S2(=O)=O | 200.219 | 43.409 | -1.4178 | 5 | 2 | 21 | 78.76 |
CN(C=C)C=NOCC1=NSC=N1 | C=CN(C)C=NOCc1ncsn1 | false | CCC(C)CCCCC1CCCC1 | c1ncsn1 | 198.251 | 51.15 | 1.0733 | 5 | 0 | 23 | 50.61 |
C=NN1CC2=NNS(=O)(=O)CC2=C1 | C=NN1C=C2CS(=O)(=O)NN=C2C1 | false | CCC1CC2CCC(C)(C)CC2C1 | O=S1(=O)CC2=CNCC2=NN1 | 200.223 | 48.6955 | -0.9095 | 5 | 1 | 21 | 74.13 |
ON1C2=CN=C(COCCC1=N)S2 | N=C1CCOCc2ncc(s2)N1O | false | CC1CCCCC2CCC(C2)C1C | N=C1CCOCc2ncc(s2)N1 | 199.235 | 48.3792 | 1.23627 | 5 | 2 | 22 | 69.44 |
NCCOC(=C)CC#CS(O)(=O)=O | C=C(CC#CS(=O)(=O)O)OCCN | false | CCCCC(C)CCCC(C)(C)C | 205.235 | 48.088 | -0.2858 | 4 | 2 | 24 | 89.62 | |
CC1(NCC2=NS(=O)(=O)C=C12)C#N | CC1(C#N)NCC2=NS(=O)(=O)C=C21 | false | CCC1(C)CCC2CC(C)(C)CC21 | O=S1(=O)C=C2CNCC2=N1 | 197.219 | 46.4585 | -0.45982 | 4 | 1 | 20 | 82.32 |
CC1(C)C2N(C=O)S(=O)(=O)CC12C | CC1(C)C2N(C=O)S(=O)(=O)CC21C | false | CCC1C2C(C)(C)C2(C)CC1(C)C | O=S1(=O)CC2CC2N1 | 203.263 | 47.3658 | 0.2029 | 3 | 0 | 26 | 54.45 |
OC1CC11OC=NN=CNS1(=O)=O | O=S1(=O)NC=NN=COC12CC2O | false | CC1CC12CCCCCCC2(C)C | O=S1(=O)NC=NN=COC12CC2 | 205.195 | 43.4793 | -1.6315 | 6 | 2 | 20 | 100.35 |
NC1=CSC2=C1C=C(OC2)C1CO1 | Nc1csc2c1C=C(C1CO1)OC2 | false | CC1CCC2CCC(C3CC3)CC12 | C1=C(C2CO2)OCc2sccc21 | 195.243 | 51.2374 | 1.6002 | 4 | 1 | 22 | 47.78 |
CNC(C#N)C(C)(C)NC(=S)NC | CNC(=S)NC(C)(C)C(C#N)NC | false | CCC(C)CC(C)(C)C(CC)CC | 200.311 | 57.3331 | -0.02952 | 3 | 3 | 29 | 59.88 | |
CC1C2N1C(=S)NC21CC1CC=O | CC1C2N1C(=S)NC21CC1CC=O | true | CCCC1CC12CC(C)C1C(C)C12 | S=C1NC2(CC2)C2CN12 | 196.275 | 52.3417 | 0.2949 | 2 | 1 | 25 | 32.11 |
CC1=CC(N)C(=C)C2=C(O1)SC=C2 | C=C1c2ccsc2OC(C)=CC1N | false | CC1CC(C)C(C)C2CCCC2C1 | C=C1CC=COc2sccc21 | 193.271 | 55.7134 | 2.3848 | 3 | 1 | 24 | 35.25 |
CCN1CC(CCN)NN(C)C1=S | CCN1CC(CCN)NN(C)C1=S | true | CCCC1CC(C)C(C)C(CC)C1 | S=C1NCCNN1 | 202.327 | 58.2031 | -0.2394 | 3 | 2 | 31 | 44.53 |
CC1=C(N=C(CO)S1)C1=CC=CN1 | Cc1sc(CO)nc1-c1ccc[nH]1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1c[nH]c(-c2cscn2)c1 | 194.259 | 52.5605 | 1.93892 | 3 | 2 | 23 | 48.91 |
CNC(=S)N(CC=CC)N=COC | CC=CCN(N=COC)C(=S)NC | false | CCCCC(CCCC)C(C)CC | 201.295 | 58.6787 | 0.9585 | 3 | 1 | 28 | 36.86 | |
C=CS(=O)(=O)C1=NC=C(CC#C)S1 | C#CCc1cnc(S(=O)(=O)C=C)s1 | false | CCCC1CCC(C(C)(C)CC)C1 | c1cscn1 | 213.283 | 52.0338 | 1.236 | 4 | 0 | 20 | 47.03 |
CC12CC3C(CNC1)C2OS3(=O)=O | CC12CNCC3C1OS(=O)(=O)C3C2 | false | CC1(C)CC2C3CCCC2(C)CC31 | O=S1(=O)OC2C3CNCC2C1C3 | 203.263 | 46.6645 | -0.287 | 4 | 1 | 26 | 55.4 |
CCC1=CSC2=C1C1NCC2C1C | CCc1csc2c1C1NCC2C1C | false | CCC1CCC2C3CCC(C3C)C12 | c1cc2c(s1)C1CNC2C1 | 193.315 | 56.3457 | 2.6881 | 2 | 1 | 28 | 12.03 |
CCN1CC2C(C)S(=O)(=O)N2C1=S | CCN1CC2C(C)S(=O)(=O)N2C1=S | true | CCC1CC2C(C)C(C)(C)C2C1C | O=S1(=O)CC2CNC(=S)N21 | 220.319 | 53.8538 | 0.0093 | 3 | 0 | 25 | 40.62 |
OC1=C(C(=C)C=CC#C)C(=O)NS1 | C#CC=CC(=C)c1c(O)s[nH]c1=O | false | CCCCC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 193.227 | 53.6115 | 1.3446 | 3 | 2 | 20 | 53.09 |
OCC1=NN=C2SN(NCC1)C=C2 | OCC1=NN=C2C=CN(NCC1)S2 | false | CCC1CCCC2CCC(CC1)C2 | C1=CN2NCCC=NN=C1S2 | 198.251 | 53.1455 | 0.119 | 6 | 2 | 23 | 60.22 |
NC12CC3=C(SC=C3)C1NC2C#C | C#CC1NC2c3sccc3CC12N | false | CCC1CC2C3CCCC3CC12C | c1cc2c(s1)C1NCC1C2 | 190.271 | 53.4391 | 0.6478 | 3 | 2 | 23 | 38.05 |
CNCS(=O)(=O)NC(=N)CC1CN1 | CNCS(=O)(=O)NC(=N)CC1CN1 | true | CCCC(C)(C)CC(C)CC1CC1 | C1CN1 | 206.271 | 50.1166 | -1.57813 | 5 | 4 | 27 | 103.99 |
NC1=NC=C(CCO)C(=O)C(Cl)=C1 | Nc1cc(Cl)c(=O)c(CCO)cn1 | false | CCCC1CCC(C)CC(C)C1C | O=c1cccncc1 | 200.625 | 50.7192 | 0.2122 | 4 | 2 | 22 | 76.21 |
CC1CN(O)C(=S)NN(C)CC#C1 | CC1C#CCN(C)NC(=S)N(O)C1 | false | CC1CCCC(C)CC(C)C(C)C1 | S=C1NCCC#CCNN1 | 199.279 | 53.7962 | 0.052 | 3 | 2 | 26 | 38.74 |
CC(=C)C1=C(Cl)C=NN1OC1CC1 | C=C(C)c1c(Cl)cnn1OC1CC1 | false | CC(C)C1C(C)CCC1CC1CC1 | c1cnn(OC2CC2)c1 | 198.653 | 51.547 | 2.1606 | 3 | 0 | 24 | 27.05 |
C=C1CN2CC2(CC#C)S(=O)(=O)C1 | C#CCC12CN1CC(=C)CS2(=O)=O | false | CCCC12CC1CC(C)CC2(C)C | C=C1CN2CC2S(=O)(=O)C1 | 197.259 | 50.6808 | 0.0062 | 3 | 0 | 24 | 37.15 |
ClC1=C2CC(=C)CCCCN2N=C1 | C=C1CCCCn2ncc(Cl)c2C1 | false | CC1CCCCC2CCC(C)C2C1 | C=C1CCCCn2nccc2C1 | 196.681 | 53.932 | 2.8191 | 2 | 0 | 26 | 17.82 |
CCN(CC)N=C1CNCS1(=O)=O | CCN(CC)N=C1CNCS1(=O)=O | true | CCC(CC)CC1CCCC1(C)C | N=C1CNCS1(=O)=O | 205.283 | 52.1455 | -0.3828 | 5 | 1 | 28 | 61.77 |
CC1(CNCCC1=C)C1=NSN=C1 | C=C1CCNCC1(C)c1cnsn1 | false | CC1CCCCC1(C)C1CCCC1 | C=C1CCNCC1c1cnsn1 | 195.291 | 53.8877 | 1.3453 | 4 | 1 | 26 | 37.81 |
CC(C)(C)C1C(=O)NNCS1(=O)=O | CC(C)(C)C1C(=O)NNCS1(=O)=O | true | CC1CCCC(C)(C)C1C(C)(C)C | O=C1CS(=O)(=O)CNN1 | 206.267 | 48.3082 | -0.5922 | 4 | 2 | 27 | 75.27 |
CS(=O)(=O)C1C(O)C1OC1CC1O | CS(=O)(=O)C1C(O)C1OC1CC1O | true | CC1CC1CC1C(C)C1C(C)(C)C | C1CC1OC1CC1 | 208.235 | 43.9234 | -1.7075 | 5 | 2 | 25 | 83.83 |
CCC1ONS(=O)(=O)C(CN)C1N | CCC1ONS(=O)(=O)C(CN)C1N | true | CCC1CCC(C)(C)C(CC)C1C | O=S1(=O)CCCON1 | 209.271 | 48.0373 | -1.7158 | 5 | 3 | 28 | 107.44 |
CC1(N)CNC2=C(C1)C(SN2)=NO | CC1(N)CNc2[nH]sc(=NO)c2C1 | false | CCC1CCC2CCC(C)(C)CC12 | N=c1s[nH]c2c1CCCN2 | 200.267 | 50.8053 | 0.0515 | 5 | 4 | 25 | 86.43 |
CC1NCC1(ON=C)C1=CN=NS1 | C=NOC1(c2cnns2)CNC1C | false | CCCC1(C2CCCC2)CCC1C | c1nnsc1C1CNC1 | 198.251 | 49.6857 | 0.3573 | 6 | 1 | 23 | 59.4 |
C=CC1CS(=O)(=O)NC1=CCC=O | C=CC1CS(=O)(=O)NC1=CCC=O | true | CCCCC1CC(C)(C)CC1CC | C=C1CCS(=O)(=O)N1 | 201.247 | 49.3735 | 0.1945 | 3 | 1 | 24 | 63.24 |
CC1C2CC2CNS(=O)(=O)CC1N | CC1C(N)CS(=O)(=O)NCC2CC21 | false | CC1CC(C)(C)CCC2CC2C1C | O=S1(=O)CCCC2CC2CN1 | 204.295 | 50.5259 | -0.4811 | 3 | 2 | 29 | 72.19 |
OC12C=CC3NC1(C#C)S(=O)(=O)C23 | C#CC12NC3C=CC1(O)C3S2(=O)=O | false | CCC12CC3CCC1(C)C3C2(C)C | O=S1(=O)C2NC3C=CC2C31 | 197.215 | 45.2853 | -1.6144 | 4 | 2 | 20 | 66.4 |
CCOC=CC=CC1CS(=O)(=O)C1 | CCOC=CC=CC1CS(=O)(=O)C1 | true | CCCCCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 202.275 | 52.0498 | 1.1374 | 3 | 0 | 27 | 43.37 |
CC1=CC23CNC(=S)N2C=NC3C1 | CC1=CC23CNC(=S)N2C=NC3C1 | true | CC1CC2CCC3C(C)CCC23C1 | S=C1NCC23C=CCC2N=CN13 | 193.275 | 55.8247 | 0.6758 | 2 | 1 | 24 | 27.63 |
CN1NC(=S)NC2=NCCCCC12 | CN1NC(=S)NC2=NCCCCC21 | false | CC1CC(C)C2CCCCCC2C1 | S=C1NNC2CCCCN=C2N1 | 198.295 | 56.5734 | 0.2619 | 3 | 2 | 27 | 39.66 |
CC1=C(C=NS1)C1COC(=O)NO1 | Cc1sncc1C1COC(=O)NO1 | false | CC1CCC(C2CCCC2C)CC1 | O=C1NOC(c2cnsc2)CO1 | 200.219 | 45.1607 | 1.16402 | 5 | 1 | 21 | 60.45 |
CN(CC#N)N1CS(=O)(=O)ON=C1 | CN(CC#N)N1C=NOS(=O)(=O)C1 | false | CCCC(C)C1CCCC(C)(C)C1 | O=S1(=O)CNC=NO1 | 204.211 | 43.4458 | -1.08042 | 7 | 0 | 21 | 86 |
OC(CC(=O)C1=NNC(=N)S1)C=C | C=CC(O)CC(=O)c1n[nH]c(=N)s1 | false | CCC(C)CC(C)C1CCC(C)C1 | N=c1[nH]ncs1 | 199.235 | 47.4707 | 0.07037 | 5 | 3 | 22 | 89.83 |
CCN1SC2=NOC(CC)=C2C1=O | CCc1onc2sn(CC)c(=O)c12 | false | CCC1CC2CCC(CC)C2C1C | O=c1[nH]sc2nocc12 | 198.247 | 51.198 | 1.6333 | 5 | 0 | 23 | 48.03 |
CCCC1C2NS(=O)(=O)CCOC12 | CCCC1C2NS(=O)(=O)CCOC12 | true | CCCC1C2CCCC(C)(C)CC12 | O=S1(=O)CCOC2CC2N1 | 205.279 | 48.8485 | 0.1031 | 3 | 1 | 28 | 55.4 |
CC(N)(CCN)C1=C(N)SC(=O)N1 | CC(N)(CCN)c1[nH]c(=O)sc1N | false | CCCC(C)(C)C1CC(C)CC1C | O=c1[nH]ccs1 | 202.283 | 54.5629 | -0.4587 | 5 | 4 | 27 | 110.92 |
CC1CC(N)=CS(=O)(=O)C2(C)OC12 | CC1CC(N)=CS(=O)(=O)C2(C)OC12 | true | CC1CC(C)C2CC2(C)C(C)(C)C1 | O=S1(=O)C=CCCC2OC21 | 203.263 | 48.2492 | 0.3561 | 4 | 1 | 26 | 72.69 |
CC(=CC#CC(=O)NN)S(N)(=O)=O | CC(=CC#CC(=O)NN)S(N)(=O)=O | true | CCC(C)CCCC(C)C(C)(C)C | 203.223 | 46.9703 | -1.828 | 4 | 3 | 22 | 115.28 | |
OC12CC3CC3C1C1=NSC=C1C2 | OC12Cc3csnc3C1C1CC1C2 | false | CC12CC3CCCC3C1C1CC1C2 | c1snc2c1CC1CC3CC3C21 | 193.271 | 49.7228 | 1.5537 | 3 | 1 | 24 | 33.12 |
OCCC1=CC=NC(CC=C)=C1Cl | C=CCc1nccc(CCO)c1Cl | false | CCCC1CCCC(CCC)C1C | c1ccncc1 | 197.665 | 53.9378 | 1.9983 | 2 | 1 | 25 | 33.12 |
CC1=C(C)C2=NNC(C)(C)CN2S1 | CC1=C(C)C2=NNC(C)(C)CN2S1 | true | CC1CC2CC(C)(C)CCC2C1C | C1=CC2=NNCCN2S1 | 197.307 | 57.3207 | 1.9394 | 4 | 1 | 28 | 27.63 |
CC1(C)C2=C(CNC1=N)SC(N)=C2 | CC1(C)C(=N)NCc2sc(N)cc21 | false | CC1CC2CCC(C)C(C)(C)C2C1 | N=C1Cc2ccsc2CN1 | 195.291 | 56.3238 | 1.68837 | 3 | 3 | 26 | 61.9 |
CN1C2C3OC2C(CS1(=O)=O)C=C3 | CN1C2C3C=CC(CS1(=O)=O)C2O3 | false | CC1C2C3CCC(CC1(C)C)C2C3 | O=S1(=O)CC2C=CC3OC2C3N1 | 201.247 | 46.6288 | -0.4164 | 3 | 0 | 24 | 46.61 |
COCC1CC2=CC(Cl)=C(N)N=C12 | COCC1Cc2cc(Cl)c(N)nc21 | false | CCCC1CC2CC(C)C(C)CC12 | c1cnc2c(c1)CC2 | 198.653 | 51.9804 | 1.6033 | 3 | 1 | 24 | 48.14 |
CC1CCC2CC2(C1)NS(N)(=O)=O | CC1CCC2CC2(NS(N)(=O)=O)C1 | false | CC1CCC2CC2(CC(C)(C)C)C1 | C1CCC2CC2C1 | 204.295 | 50.0959 | 0.3582 | 2 | 2 | 29 | 72.19 |
O=S1(=O)NOCC2OCCNC2=C1 | O=S1(=O)C=C2NCCOC2CON1 | false | CC1(C)CCCC2CCCCC2C1 | O=S1(=O)C=C2NCCOC2CON1 | 206.223 | 43.8332 | -1.3192 | 5 | 2 | 23 | 76.66 |
CC(C)CC(N)C1=CN(C)C(=O)S1 | CC(C)CC(N)c1cn(C)c(=O)s1 | false | CC(C)CC(C)C1CC(C)C(C)C1 | O=c1[nH]ccs1 | 200.307 | 55.9434 | 1.4927 | 4 | 1 | 29 | 48.02 |
N=C1NCC2=C(C=CS2)C(N1)C#N | N#CC1NC(=N)NCc2sccc21 | false | CCC1CC(C)CCC2CCCC21 | N=C1NCc2ccsc2CN1 | 192.247 | 50.3751 | 0.94035 | 3 | 3 | 21 | 71.7 |
CC1OS(=O)(=O)C2CC(=C)C=CC12 | C=C1C=CC2C(C)OS(=O)(=O)C2C1 | false | CC1CCC2C(C)CC(C)(C)C2C1 | C=C1C=CC2COS(=O)(=O)C2C1 | 200.259 | 49.6418 | 1.2358 | 3 | 0 | 25 | 43.37 |
CC1C2ONS(=O)(=O)OCC(C)C12 | CC1COS(=O)(=O)NOC2C(C)C12 | false | CC1CCC(C)(C)CCC2C(C)C12 | O=S1(=O)NOC2CC2CCO1 | 207.251 | 44.6985 | 0.0532 | 4 | 1 | 26 | 64.63 |
CCOC1=C(C)S(=O)(=O)OCCN1 | CCOC1=C(C)S(=O)(=O)OCCN1 | true | CCCC1CCCCC(C)(C)C1C | O=S1(=O)C=CNCCO1 | 207.251 | 47.2005 | 0.1615 | 5 | 1 | 26 | 64.63 |
CCC12CC(C1C=C)S(=O)(=O)OC2 | C=CC1C2CC1(CC)COS2(=O)=O | false | CCC1C2CC1(CC)CCC2(C)C | O=S1(=O)OCC2CC1C2 | 202.275 | 49.6878 | 1.3173 | 3 | 0 | 27 | 43.37 |
CN1CC2(CO)NS(=O)(=O)C=CC12 | CN1CC2(CO)NS(=O)(=O)C=CC12 | true | CCC12CC(C)C1CCC(C)(C)C2 | O=S1(=O)C=CC2NCC2N1 | 204.251 | 47.4303 | -1.5218 | 4 | 2 | 25 | 69.64 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.