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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1CC2OS(=O)(=O)NCCC2=C1 | C=C1C=C2CCNS(=O)(=O)OC2C1 | false | CC1CC2CCCC(C)(C)CC2C1 | C=C1C=C2CCNS(=O)(=O)OC2C1 | 201.247 | 48.2525 | 0.496 | 3 | 1 | 24 | 55.4 |
CNNC(=S)NC=CC1=CON=C1 | CNNC(=S)NC=Cc1cnoc1 | false | CCCC(C)CCCC1CCCC1 | c1cnoc1 | 198.251 | 53.4661 | 0.2438 | 4 | 3 | 23 | 62.12 |
CC1=C(CCN)N2NCCC2=C1Cl | Cc1c(Cl)c2n(c1CCN)NCC2 | false | CCCC1C(C)C(C)C2CCCC12 | c1cc2n(c1)NCC2 | 199.685 | 54.8691 | 1.05072 | 3 | 2 | 27 | 42.98 |
OC1C2C=CS(=O)(=O)OCC12C#C | C#CC12COS(=O)(=O)C=CC1C2O | false | CCC12CCC(C)(C)CCC1C2C | O=S1(=O)C=CC2CC2CO1 | 200.215 | 44.7746 | -0.5296 | 4 | 1 | 21 | 63.6 |
NN1C(=C)OC(C=C)C(O)S1(=O)=O | C=CC1OC(=C)N(N)S(=O)(=O)C1O | false | CCC1CC(C)C(C)C(C)(C)C1C | C=C1NS(=O)(=O)CCO1 | 206.223 | 45.163 | -1.1337 | 5 | 2 | 23 | 92.86 |
CC1C(N)C1C1=C(Cl)C=NC(=O)N1 | CC1C(N)C1c1[nH]c(=O)ncc1Cl | false | CC1CCC(C)C(C2C(C)C2C)C1 | O=c1nccc(C2CC2)[nH]1 | 199.641 | 49.7481 | 0.4839 | 3 | 2 | 23 | 71.77 |
NC1CC2CC(C1)C1=NSC(=O)N21 | NC1CC2CC(C1)n1c2nsc1=O | false | CC1CC2CC(C1)C1C(C)CCC21 | O=c1snc2n1C1CCCC2C1 | 197.263 | 49.9784 | 0.4543 | 5 | 1 | 24 | 60.91 |
CNN=C(C)NCCC1=NSC=C1 | CNN=C(C)NCCc1ccsn1 | false | CCCC(C)CCCC1CCCC1 | c1cnsc1 | 198.295 | 55.9894 | 0.828 | 4 | 2 | 27 | 49.31 |
CC1N=C(N(C)C1=O)C1=CN=CS1 | CC1N=C(c2cncs2)N(C)C1=O | false | CC1CC(C2CCCC2)C(C)C1C | O=C1CN=C(c2cncs2)N1 | 195.247 | 50.883 | 0.7502 | 4 | 0 | 22 | 45.56 |
CN=C1NC2(COC2)S(=O)(=O)C1=C | C=C1C(=NC)NC2(COC2)S1(=O)=O | false | CCC1CC2(CCC2)C(C)(C)C1C | C=C1C(=N)NC2(COC2)S1(=O)=O | 202.235 | 48.1045 | -0.7271 | 4 | 1 | 23 | 67.76 |
CC1ON(CC1CO)C(=S)N(C)C | CC1ON(C(=S)N(C)C)CC1CO | false | CCC1CC(C(C)C(C)C)CC1C | C1CNOC1 | 204.295 | 54.1138 | 0.0771 | 3 | 1 | 29 | 35.94 |
CC(OCC#C)=C1CNS(=O)(=O)N1 | C#CCOC(C)=C1CNS(=O)(=O)N1 | false | CCCCC(C)C1CCC(C)(C)C1 | C=C1CNS(=O)(=O)N1 | 202.235 | 47.5432 | -0.6947 | 3 | 2 | 23 | 67.43 |
NCCC#CC=CCNC(=S)NO | NCCC#CC=CCNC(=S)NO | true | CCCCCCCCCC(C)CC | 199.279 | 56.1103 | -0.2519 | 3 | 4 | 26 | 70.31 | |
CC=NOC1=C(O)C=C(S1)N(C)C | CC=NOc1sc(N(C)C)cc1O | false | CCCCC1CC(C(C)C)CC1C | c1ccsc1 | 200.263 | 55.1048 | 1.9042 | 5 | 1 | 25 | 45.06 |
COC(CCO)S(=O)(=O)OC(C)C | COC(CCO)S(=O)(=O)OC(C)C | true | CCCC(CC)C(C)(C)CC(C)C | 212.267 | 47.6406 | 0.0961 | 5 | 1 | 29 | 72.83 | |
NC1C2NCC2CC1C1=NC=NS1 | NC1C(c2ncns2)CC2CNC21 | false | CC1C2CCC2CC1C1CCCC1 | c1nsc(C2CC3CNC3C2)n1 | 196.279 | 50.5231 | -0.0593 | 5 | 2 | 25 | 63.83 |
OC1CN=C2N(C1)C(=O)OC=C2Cl | O=C1OC=C(Cl)C2=NCC(O)CN12 | false | CC1CCC2C(C)CCC(C)C2C1 | O=C1OC=CC2=NCCCN12 | 202.597 | 45.4318 | 0.2918 | 4 | 1 | 20 | 62.13 |
CC(C)(O)C1=COCS(=O)(=O)CC1 | CC(C)(O)C1=COCS(=O)(=O)CC1 | true | CC1(C)CCCC(C(C)(C)C)CC1 | O=S1(=O)CCC=COC1 | 206.263 | 48.7366 | 0.4338 | 4 | 1 | 27 | 63.6 |
CC=C(CO)N1C(=O)SN=C1CO | CC=C(CO)n1c(CO)nsc1=O | false | CCC(CC)C1C(C)CCC1CC | O=c1[nH]cns1 | 202.235 | 49.3296 | -0.3498 | 6 | 2 | 23 | 75.35 |
CC12C=CC3CCN1CC3S2(=O)=O | CC12C=CC3CCN1CC3S2(=O)=O | true | CC1(C)C2CC3CCC2CCC31C | O=S1(=O)C2CN3CCC2C=CC31 | 199.275 | 49.9328 | 0.3913 | 3 | 0 | 26 | 37.38 |
CN1C2C=NNCC12S(=O)(=O)C#C | C#CS(=O)(=O)C12CNN=CC1N2C | false | CCC(C)(C)C12CCCCC1C2C | C1=NNCC2NC12 | 199.235 | 48.5295 | -1.4088 | 5 | 1 | 22 | 61.54 |
CCC(C)(N)C1CC(C)N1C(N)=S | CCC(C)(N)C1CC(C)N1C(N)=S | true | CCC(C)(C)C1CC(C)C1C(C)C | C1CNC1 | 201.339 | 59.3748 | 0.8202 | 2 | 2 | 32 | 55.28 |
CC=CC1CC2NC(=S)NC2C1N | CC=CC1CC2NC(=S)NC2C1N | true | CCCC1CC2CC(C)CC2C1C | S=C1NC2CCCC2N1 | 197.307 | 57.3418 | 0.1246 | 2 | 3 | 28 | 50.08 |
CCCCNC(=N)C1=CNC(=O)S1 | CCCCNC(=N)c1c[nH]c(=O)s1 | false | CCCCCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 199.279 | 54.6791 | 1.15147 | 3 | 3 | 26 | 68.74 |
COC1=C(O)C2=C(S1)C1CC1C2N | COc1sc2c(c1O)C(N)C1CC21 | false | CCC1CC2C3CC3C(C)C2C1C | c1cc2c(s1)C1CC1C2 | 197.259 | 50.3122 | 1.5792 | 4 | 2 | 24 | 55.48 |
C=COC(=O)C1=CNC2=C1SC=C2 | C=COC(=O)c1c[nH]c2ccsc12 | false | CCCC(C)C1CCC2CCCC21 | c1cc2sccc2[nH]1 | 193.227 | 51.7882 | 2.5297 | 3 | 1 | 20 | 42.09 |
CN=C1SC2=NN1C=COCC=C2 | CN=c1sc2nn1C=COCC=C2 | false | CCC1CC2CCCCCCC1C2 | N=c1sc2nn1C=COCC=C2 | 195.247 | 51.907 | 0.9467 | 5 | 0 | 22 | 39.41 |
CC1=C(O)C=C(Cl)C(OC1=O)=NN | Cc1c(O)cc(Cl)c(=NN)oc1=O | false | CCC1CC(C)C(C)C(C)CC1C | N=c1ccccc(=O)o1 | 202.597 | 46.1402 | 0.08162 | 5 | 2 | 20 | 88.82 |
NC(=S)NN1CC2(C1)CCCC2=O | NC(=S)NN1CC2(CCCC2=O)C1 | false | CC(C)CC1CC2(CCCC2C)C1 | O=C1CCCC12CNC2 | 199.279 | 52.7851 | -0.2104 | 3 | 2 | 26 | 58.36 |
NC(=S)N1CCC2NC2C2CCC12 | NC(=S)N1CCC2NC2C2CCC21 | false | CC(C)C1CCC2CC2C2CCC12 | C1CC2NC2C2CCC2N1 | 197.307 | 55.3321 | 0.0547 | 2 | 2 | 28 | 51.2 |
NC1CC(O)CC1NC(=S)NC=O | NC1CC(O)CC1NC(=S)NC=O | true | CCCC(C)CC1CC(C)CC1C | C1CCCC1 | 203.267 | 51.9376 | -1.5425 | 4 | 4 | 26 | 87.38 |
CC(=C)CC(=C)CN1C=CC(Cl)=C1 | C=C(C)CC(=C)Cn1ccc(Cl)c1 | false | CC(C)CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 195.693 | 58.013 | 3.6639 | 1 | 0 | 27 | 4.93 |
O=C1NN=C(S1)C1CCC1C1CN1 | O=c1[nH]nc(C2CCC2C2CN2)s1 | false | CC1CCC(C2CCC2C2CC2)C1 | O=c1[nH]nc(C2CCC2C2CN2)s1 | 197.263 | 49.9904 | 0.2968 | 4 | 2 | 24 | 67.69 |
CC12C(CN1N=C)C(=C)CS2(=O)=O | C=NN1CC2C(=C)CS(=O)(=O)C21C | false | CCC1CC2C(C)CC(C)(C)C12C | C=C1CS(=O)(=O)C2NCC12 | 200.263 | 51.0768 | 0.2346 | 4 | 0 | 25 | 49.74 |
CC(C)(C#C)C1OC1C1=CC=NS1 | C#CC(C)(C)C1OC1c1ccns1 | false | CCC(C)(C)C1CC1C1CCCC1 | c1cc(C2CO2)sn1 | 193.271 | 52.342 | 2.2424 | 3 | 0 | 24 | 25.42 |
CC1C(C=C)C2=C1C=CC(N)=C2Cl | C=CC1c2c(ccc(N)c2Cl)C1C | false | CCC1C(C)C2CCC(C)C(C)C12 | c1ccc2c(c1)CC2 | 193.677 | 57.2174 | 3.3089 | 1 | 1 | 25 | 26.02 |
COC1=CC=C(Cl)C2=C1OC=C2N | COc1ccc(Cl)c2c(N)coc12 | false | CCC1CCC(C)C2C(C)CCC12 | c1ccc2occc2c1 | 197.621 | 52.1884 | 2.677 | 3 | 1 | 21 | 48.39 |
NC1CCC(O)C(=O)NC(=S)NC1 | NC1CCC(O)C(=O)NC(=S)NC1 | true | CC1CCC(C)CC(C)C(C)CC1 | O=C1CCCCCNC(=S)N1 | 203.267 | 51.9596 | -1.5409 | 4 | 4 | 26 | 87.38 |
CC1(N)C(N)C2CC2CNS1(=O)=O | CC1(N)C(N)C2CC2CNS1(=O)=O | true | CC1C2CC2CCC(C)(C)C1(C)C | O=S1(=O)CCC2CC2CN1 | 205.283 | 49.0873 | -1.4423 | 4 | 3 | 28 | 98.21 |
CS(=O)(=O)N1CC2CNC2CC1=C | C=C1CC2NCC2CN1S(C)(=O)=O | false | CC1CC2CCC2CC1C(C)(C)C | C=C1CC2NCC2CN1 | 202.279 | 50.5875 | -0.2466 | 3 | 1 | 27 | 49.41 |
OC1=C(C#N)C2=C(SC(=O)N2)C=N1 | N#Cc1c(O)ncc2sc(=O)[nH]c12 | false | CCC1C(C)CCC2CC(C)CC21 | O=c1[nH]c2ccncc2s1 | 193.187 | 46.6205 | 0.56188 | 5 | 2 | 16 | 89.77 |
O=S1(=O)C2CC1(CC#C)C=COC2 | C#CCC12C=COCC(C1)S2(=O)=O | false | CCCC12CCCCC(C1)C2(C)C | O=S1(=O)C2C=COCC1C2 | 198.243 | 48.5978 | 0.4795 | 3 | 0 | 23 | 43.37 |
COC(=C)C1=C(OC(C)=C)SN=C1 | C=C(C)Oc1sncc1C(=C)OC | false | CCC(C)C1CCCC1CC(C)C | c1cnsc1 | 197.259 | 53.599 | 2.6726 | 4 | 0 | 24 | 31.35 |
CCC1OC2ON=CC2NS1(=O)=O | CCC1OC2ON=CC2NS1(=O)=O | true | CCC1CC2CCCC2CC1(C)C | O=S1(=O)COC2ON=CC2N1 | 206.223 | 44.3725 | -0.6172 | 5 | 1 | 23 | 76.99 |
NC1C2C3OC3CC12CS(N)(=O)=O | NC1C2C3OC3CC12CS(N)(=O)=O | true | CC1C2C3CC3CC12CC(C)(C)C | C1C2CC2C2OC12 | 204.251 | 45.1506 | -1.6105 | 4 | 2 | 25 | 98.71 |
O=S1(=O)CCC=C2OC=CCCC12 | O=S1(=O)CCC=C2OC=CCCC21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)CCC=C2OC=CCCC21 | 200.259 | 49.7338 | 1.3815 | 3 | 0 | 25 | 43.37 |
CCC=C1CC(N)=CS(=O)(=O)C=C1 | CCC=C1C=CS(=O)(=O)C=C(N)C1 | false | CCCC1CCC(C)(C)CC(C)C1 | C=C1C=CS(=O)(=O)C=CC1 | 199.275 | 53.3212 | 1.4551 | 3 | 1 | 26 | 60.16 |
CC1=CC(O)C2CC(O)(C1)S2(=O)=O | CC1=CC(O)C2CC(O)(C1)S2(=O)=O | true | CC1CC(C)C2CC(C)(C1)C2(C)C | O=S1(=O)C2CC=CCC1C2 | 204.247 | 46.6554 | -0.427 | 4 | 2 | 25 | 74.6 |
NC(=S)N(O)CCC=CC=CC#C | C#CC=CC=CCCN(O)C(N)=S | false | CCCCCCCCC(C)C(C)C | 196.275 | 57.0079 | 1.0569 | 2 | 2 | 25 | 49.49 | |
ON1CC=CC2NN=CC2S1(=O)=O | O=S1(=O)C2C=NNC2C=CCN1O | false | CC1CCCC2CCCC2C1(C)C | O=S1(=O)NCC=CC2NN=CC21 | 203.223 | 45.756 | -1.0966 | 5 | 2 | 22 | 82 |
CN1C(=S)NC=NCCC1=C(C)C | CC(C)=C1CCN=CNC(=S)N1C | false | CC(C)C1CCCCCC(C)C1C | C=C1CCN=CNC(=S)N1 | 197.307 | 59.8467 | 1.5186 | 2 | 1 | 28 | 27.63 |
OC1=CC=C(S1)N1N=CCCC1=O | O=C1CCC=NN1c1ccc(O)s1 | false | CC1CCC(C2CCCCC2C)C1 | O=C1CCC=NN1c1cccs1 | 196.231 | 51.1958 | 1.5663 | 4 | 1 | 21 | 52.9 |
COC1CC2OCC=C2CS1(=O)=O | COC1CC2OCC=C2CS1(=O)=O | true | CCC1CC2CCCC2CC1(C)C | O=S1(=O)CCC2OCC=C2C1 | 204.247 | 47.0238 | 0.1026 | 4 | 0 | 25 | 52.6 |
C1CC2NC2CCC2=C(C1)SC=N2 | c1nc2c(s1)CCCC1NC1CC2 | false | C1CC2CCCC3CC3CCC2C1 | c1nc2c(s1)CCCC1NC1CC2 | 194.303 | 54.0847 | 1.7524 | 3 | 1 | 27 | 34.83 |
CC1=CCS(=O)(=O)C2CC(=O)NC12 | CC1=CCS(=O)(=O)C2CC(=O)NC12 | true | CC1CC2C(C)CCC(C)(C)C2C1 | O=C1CC2C(C=CCS2(=O)=O)N1 | 201.247 | 47.8795 | -0.3818 | 3 | 1 | 24 | 63.24 |
COCCC1=NSN=C1C=C(C)C | COCCc1nsnc1C=C(C)C | false | CCCCC1CCCC1CC(C)C | c1cnsn1 | 198.291 | 54.814 | 2.1502 | 4 | 0 | 27 | 35.01 |
OC1CCC(=C)S(=O)(=O)CC(=O)C1 | C=C1CCC(O)CC(=O)CS1(=O)=O | false | CC1CCC(C)C(C)(C)CC(C)C1 | C=C1CCCCC(=O)CS1(=O)=O | 204.247 | 47.7916 | 0.0288 | 4 | 1 | 25 | 71.44 |
CC1=C(C=C)C2=C(O)C(=O)SN2C1 | C=CC1=C(C)Cn2sc(=O)c(O)c21 | false | CCC1C(C)CC2CC(C)C(C)C21 | O=c1cc2n(s1)CC=C2 | 195.243 | 53.0348 | 1.5885 | 4 | 1 | 22 | 42.23 |
CC1C2C(NC(=S)N(O)C12C)=NO | CC1C2C(=NO)NC(=S)N(O)C12C | false | CCC1CC(C)C(C)C2(C)C(C)C12 | N=C1NC(=S)NC2CC12 | 201.251 | 49.6397 | 0.378 | 4 | 3 | 24 | 68.09 |
CC1CCC2(CC3NC(=S)NC23)O1 | CC1CCC2(CC3NC(=S)NC32)O1 | false | CC1CC2CC3(CCC(C)C3)C2C1 | S=C1NC2CC3(CCCO3)C2N1 | 198.291 | 53.5744 | 0.5427 | 2 | 2 | 27 | 33.29 |
CC=CC1=NN=C(S1)C(C)N1CC1 | CC=Cc1nnc(C(C)N2CC2)s1 | false | CCCC1CCC(C(C)C2CC2)C1 | c1nnc(CN2CC2)s1 | 195.291 | 54.605 | 1.9478 | 4 | 0 | 26 | 28.79 |
OC1CC=C(CC2=NSN=N2)C=C1 | OC1C=CC(Cc2nnsn2)=CC1 | false | CC1CCC(CC2CCCC2)CC1 | C1=CC(Cc2nnsn2)=CCC1 | 195.247 | 49.2548 | 0.7228 | 5 | 1 | 22 | 58.9 |
COC1=CC=C(CCS1(=O)=O)C#N | COC1=CC=C(C#N)CCS1(=O)=O | false | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)C=CC=CCC1 | 199.231 | 47.1918 | 0.74268 | 4 | 0 | 22 | 67.16 |
C=CC(=O)C1=NSC=C1ONC=O | C=CC(=O)c1nscc1ONC=O | false | CCCCC1CCCC1C(C)CC | c1cnsc1 | 198.203 | 46.4692 | 0.5516 | 5 | 1 | 19 | 68.29 |
CN=C1N(C)SC=C1CN(O)C=N | CN=c1c(CN(O)C=N)csn1C | false | CCC(C)CC1CCC(C)C1CC | N=c1ccs[nH]1 | 200.267 | 50.8902 | 0.41537 | 5 | 2 | 25 | 64.61 |
C=C1CC2C3CC(OC23)S(=O)(=O)C1 | C=C1CC2C3CC(OC23)S(=O)(=O)C1 | true | CC1CC2C3CC(CC23)C(C)(C)C1 | C=C1CC2C3CC(OC23)S(=O)(=O)C1 | 200.259 | 47.8018 | 0.7221 | 3 | 0 | 25 | 43.37 |
CC(CCC=O)N(C)C1=NSC=C1 | CC(CCC=O)N(C)c1ccsn1 | false | CCCCC(C)C(C)C1CCCC1 | c1cnsc1 | 198.291 | 55.277 | 1.9469 | 4 | 0 | 27 | 33.2 |
CCN1NC(=CS(=O)(=O)CO)N=C1 | CCN1C=NC(=CS(=O)(=O)CO)N1 | false | CCC1CCC(CC(C)(C)CC)C1 | C=C1N=CNN1 | 205.239 | 48.0963 | -0.9817 | 6 | 2 | 24 | 82 |
OC1=CSC(OCCC=NN=C)=C1 | C=NN=CCCOc1cc(O)cs1 | false | CCCCCCCC1CCC(C)C1 | c1ccsc1 | 198.247 | 54.1368 | 1.909 | 5 | 1 | 23 | 54.18 |
CC1COC2=C1C(=CO)S(=O)(=O)N2 | CC1COC2=C1C(=CO)S(=O)(=O)N2 | true | CCC1C2C(C)CCC2CC1(C)C | C=C1C2=C(NS1(=O)=O)OCC2 | 203.219 | 44.9093 | 0.1967 | 4 | 2 | 22 | 75.63 |
CS(=O)(=O)CN1CC(CC=C)N=C1 | C=CCC1CN(CS(C)(=O)=O)C=N1 | false | CCCC1CCC(CC(C)(C)C)C1 | C1=NCCN1 | 202.279 | 53.5108 | 0.2771 | 4 | 0 | 27 | 49.74 |
CCC(CC(=C)NC=O)S(O)(=O)=O | C=C(CC(CC)S(=O)(=O)O)NC=O | false | CCCC(C)CC(CC)C(C)(C)C | 207.251 | 48.5843 | 0.3026 | 3 | 2 | 26 | 83.47 | |
CNC1C2C(O)C2C2=C1C=C(N)S2 | CNC1c2cc(N)sc2C2C(O)C12 | false | CCC1C2CC(C)CC2C2C(C)C12 | c1cc2c(s1)C1CC1C2 | 196.275 | 52.7699 | 0.6787 | 4 | 3 | 25 | 58.28 |
CC(C#CC1=NC(C)=NS1)C(O)=O | Cc1nsc(C#CC(C)C(=O)O)n1 | false | CC1CCC(CCC(C)C(C)C)C1 | c1ncsn1 | 196.231 | 48.3238 | 0.91872 | 4 | 1 | 21 | 63.08 |
CNC1C2CN(NCC12O)C(N)=S | CNC1C2CN(C(N)=S)NCC21O | false | CCC1C2CC(C(C)C)CCC12C | C1NNCC2CC12 | 202.283 | 52.7816 | -2.0009 | 4 | 4 | 27 | 73.55 |
NC1=CSC2=C1OC(=C)C(=O)OC2 | C=C1Oc2c(N)csc2COC1=O | false | CC1CCC2CCC(C)C2CC1C | C=C1Oc2ccsc2COC1=O | 197.215 | 48.2954 | 1.2796 | 5 | 1 | 20 | 61.55 |
CCN(OC1=CN=C(CC)S1)C=N | CCc1ncc(ON(C=N)CC)s1 | false | CCC(CC)CC1CCC(CC)C1 | c1cscn1 | 199.279 | 53.2837 | 1.92827 | 4 | 1 | 26 | 49.21 |
CC1=C(C)C2=C(C1=C)C(NN)=NS2 | C=C1C(C)=C(C)c2snc(NN)c21 | false | CCC1CCC2C(C)C(C)C(C)C12 | C=C1C=Cc2sncc21 | 193.275 | 57.2261 | 2.2489 | 4 | 2 | 24 | 50.94 |
OC1=C(N=NS1)C#CCC(=O)C#N | N#CC(=O)CC#Cc1nnsc1O | false | CCC(C)CCCC1CCCC1C | c1csnn1 | 193.187 | 43.6888 | 0.07798 | 6 | 1 | 16 | 86.87 |
NC(=S)N1CC(C=O)C1CCC=C | C=CCCC1C(C=O)CN1C(N)=S | false | CCCCC1C(CC)CC1C(C)C | C1CNC1 | 198.291 | 56.2644 | 0.6955 | 2 | 1 | 27 | 46.33 |
CC1=NN(CCN)C(=S)NC2CC12 | CC1=NN(CCN)C(=S)NC2CC12 | true | CCCC1CC(C)C2CC2CC1C | S=C1NN=CC2CC2N1 | 198.295 | 56.4981 | -0.1004 | 3 | 2 | 27 | 53.65 |
CN1NC2=C(N=C1)C(C)=C(S2)C#N | Cc1c(C#N)sc2c1N=CN(C)N2 | false | CCC1CC2CC(C)CCC2C1C | C1=Nc2ccsc2NN1 | 192.247 | 53.3087 | 1.8603 | 5 | 1 | 21 | 51.42 |
NCC1CC(=O)N1C1=C(Cl)C=NS1 | NCC1CC(=O)N1c1sncc1Cl | false | CCC1CC(C)C1C1CCCC1C | O=C1CCN1c1ccns1 | 217.681 | 52.0694 | 0.8605 | 4 | 1 | 21 | 59.22 |
COS(=O)(=O)N(C=CC=C)N(C)C | C=CC=CN(N(C)C)S(=O)(=O)OC | false | CCCCC(C(C)C)C(C)(C)CC | 206.267 | 50.7918 | 0.3559 | 4 | 0 | 27 | 49.85 | |
CC1COC2=C1SC(NC=O)=C2O | CC1COc2c1sc(NC=O)c2O | false | CCCC1CC2C(C)CCC2C1C | c1cc2c(s1)CCO2 | 199.231 | 49.5805 | 1.5179 | 4 | 2 | 22 | 58.56 |
CNC1=C2N(C)C(C=C)=CC2=CS1 | C=Cc1cc2csc(NC)c2n1C | false | CCC1CC2CCC(CC)C2C1C | c1cc2cscc2[nH]1 | 192.287 | 60.4337 | 2.9245 | 3 | 1 | 25 | 16.96 |
OC1CC2(C=O)C3CC3S(=O)(=O)C12 | O=CC12CC(O)C1S(=O)(=O)C1CC12 | false | CCC12CC(C)C1C(C)(C)C1CC12 | O=S1(=O)C2CCC2C2CC21 | 202.231 | 43.7236 | -0.8782 | 4 | 1 | 23 | 71.44 |
NC(=N)C1NS(=O)(=O)C2(CC12)C#C | C#CC12CC1C(C(=N)N)NS2(=O)=O | false | CCC12CC1C(C(C)C)CC2(C)C | O=S1(=O)NCC2CC21 | 199.235 | 47.4286 | -1.38413 | 3 | 3 | 22 | 96.04 |
NCC(CN1NC=C(Cl)C1=O)C#C | C#CC(CN)Cn1[nH]cc(Cl)c1=O | false | CCC(CC)CC1CCC(C)C1C | O=c1cc[nH][nH]1 | 199.641 | 51.4401 | 0.0379 | 3 | 2 | 23 | 63.81 |
CC1ONC(=S)NC2=NCCCC12 | CC1ONC(=S)NC2=NCCCC21 | false | CC1CCC(C)C2CCCCC2C1 | S=C1NOCC2CCCN=C2N1 | 199.279 | 54.4424 | 0.5927 | 3 | 2 | 26 | 45.65 |
CCC1=C2NC(C#C)C2=C(S1)C=C | C#CC1Nc2c(CC)sc(C=C)c21 | false | CCC1CC(CC)C2C(CC)CC12 | c1scc2c1CN2 | 189.283 | 58.9847 | 3.0533 | 2 | 1 | 24 | 12.03 |
CC1=CC(=NC1=N)C(=O)S(C)(=O)=O | CC1=CC(C(=O)S(C)(=O)=O)=NC1=N | false | CC1CC(C(C)C(C)(C)C)CC1C | N=C1C=CC=N1 | 200.219 | 48.7695 | -0.06423 | 4 | 1 | 21 | 87.42 |
N=C1CC(=NN1)C1=CSC=C1C#C | C#Cc1cscc1C1=NNC(=N)C1 | false | CCC1CCCC1C1CCC(C)C1 | N=C1CC(c2ccsc2)=NN1 | 189.243 | 54.2704 | 1.40407 | 3 | 2 | 20 | 48.24 |
OCCC1=NC=NCCS(=O)(=O)N1 | O=S1(=O)CCN=CN=C(CCO)N1 | false | CCCC1CCCCCC(C)(C)C1 | O=S1(=O)CCN=CN=CN1 | 205.239 | 49.4193 | -1.2714 | 5 | 2 | 24 | 91.12 |
CCN=C1NC(=NS1)C1OC1C=C | C=CC1OC1c1nsc(=NCC)[nH]1 | false | CCCC1CCC(C2CC2CC)C1 | N=c1[nH]c(C2CO2)ns1 | 197.263 | 50.3797 | 1.0177 | 4 | 1 | 24 | 53.57 |
CNC(CC1=NSN=C1)C#CC=O | CNC(C#CC=O)Cc1cnsn1 | false | CCCCC(CC)CC1CCCC1 | c1cnsn1 | 195.247 | 50.3007 | -0.1291 | 5 | 1 | 22 | 54.88 |
CNC(=S)N(C)C1=CC(=O)C(=O)C1 | CNC(=S)N(C)C1=CC(=O)C(=O)C1 | true | CCC(C)C(C)C1CC(C)C(C)C1 | O=C1C=CCC1=O | 198.247 | 52.1347 | -0.1517 | 3 | 1 | 23 | 49.41 |
OCCC(O)CS(=O)(=O)C1CCO1 | O=S(=O)(CC(O)CCO)C1CCO1 | false | CCCC(C)CC(C)(C)C1CCC1 | C1COC1 | 210.251 | 45.8534 | -1.1091 | 5 | 2 | 27 | 83.83 |
CN1CC1C(=C)C1=NSN=C1NO | C=C(c1nsnc1NO)C1CN1C | false | CCC1CCCC1C(C)C1CC1C | C=C(c1cnsn1)C1CN1 | 198.251 | 50.7702 | 0.6664 | 6 | 2 | 23 | 61.05 |
CCOS(=O)(=O)C1=CC=C(NC)N1 | CCOS(=O)(=O)c1ccc(NC)[nH]1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1cc[nH]c1 | 204.251 | 49.1512 | 0.7816 | 4 | 2 | 25 | 71.19 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.