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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C(C)N1C1=NSC=C1CCO | CC1C(C)N1c1nscc1CCO | false | CCCC1CCCC1C1C(C)C1C | c1cc(N2CC2)ns1 | 198.291 | 54.3068 | 1.2749 | 4 | 1 | 27 | 36.13 |
CS(=O)(=O)CC1(CCC1O)N1CC1 | CS(=O)(=O)CC1(N2CC2)CCC1O | false | CC1CCC1(CC(C)(C)C)C1CC1 | C1CC(N2CC2)C1 | 205.279 | 49.2556 | -0.7599 | 4 | 1 | 28 | 57.38 |
CCCNN(C=CCC=O)C(N)=S | CCCNN(C=CCC=O)C(N)=S | true | CCCCCC(CCCC)C(C)C | 201.295 | 56.7391 | 0.5493 | 3 | 2 | 28 | 58.36 | |
COC=C1COC2(CS(=O)(=O)C2)C1 | COC=C1COC2(C1)CS(=O)(=O)C2 | false | CCCC1CCC2(C1)CC(C)(C)C2 | C=C1COC2(C1)CS(=O)(=O)C2 | 204.247 | 47.0458 | 0.1042 | 4 | 0 | 25 | 52.6 |
CC1ON(C)S(=O)(=O)C2OC2C=C1 | CC1C=CC2OC2S(=O)(=O)N(C)O1 | false | CC1CCC2CC2C(C)(C)C(C)C1 | O=S1(=O)NOCC=CC2OC21 | 205.235 | 45.0308 | -0.1372 | 4 | 0 | 24 | 59.14 |
CC(N=C1CC=CN1)C1=NC=NS1 | CC(N=C1CC=CN1)c1ncns1 | false | CC(CC1CCCC1)C1CCCC1 | C1=CNC(=NCc2ncns2)C1 | 194.263 | 52.6517 | 1.5046 | 4 | 1 | 23 | 50.17 |
OC1(C#C)C2CC2C(=C)NS1(=O)=O | C#CC1(O)C2CC2C(=C)NS1(=O)=O | false | CCC1(C)C2CC2C(C)CC1(C)C | C=C1NS(=O)(=O)CC2CC12 | 199.231 | 46.5753 | -0.609 | 3 | 2 | 22 | 66.4 |
NNC=C1NC2CC2C2=C1C=NS2 | NNC=C1NC2CC2c2sncc21 | false | CCCC1CC2CC2C2CCCC12 | C=C1NC2CC2c2sncc21 | 194.263 | 51.6958 | 0.3639 | 5 | 3 | 23 | 62.97 |
CC1C(CNC(=S)NN1C)C(N)=O | CC1C(C(N)=O)CNC(=S)NN1C | false | CC1CCC(C(C)C)C(C)C(C)C1 | S=C1NCCCNN1 | 202.283 | 53.6458 | -1.1991 | 3 | 3 | 27 | 70.39 |
NC1C2C(CO)CCC12S(N)(=O)=O | NC1C2C(CO)CCC12S(N)(=O)=O | true | CCC1CCC2(C(C)(C)C)C(C)C12 | C1CC2CC2C1 | 206.267 | 47.1134 | -1.6269 | 4 | 3 | 27 | 106.41 |
CC1NC=NC2=C(OC1C)N=NS2 | CC1NC=Nc2snnc2OC1C | false | CC1CCCC2CCCC2CC1C | C1=Nc2snnc2OCCN1 | 198.251 | 50.7487 | 0.9569 | 6 | 1 | 23 | 59.4 |
CC1CN2C(=C1)C1CC1(C)NC2=S | CC1C=C2C3CC3(C)NC(=S)N2C1 | false | CC1CC2C(C)CC3(C)CC3C2C1 | S=C1NC2CC2C2=CCCN12 | 194.303 | 56.1987 | 1.4887 | 1 | 1 | 27 | 15.27 |
C=C1C#CC#CCN=C2NC=C1S2 | C=C1C#CC#CCN=C2NC=C1S2 | true | CC1CCCCCCC2CCC1C2 | C=C1C#CC#CCN=C2NC=C1S2 | 186.239 | 55.8037 | 1.0968 | 3 | 1 | 19 | 24.39 |
CC(=O)C1=C(NSC1=O)OCC=C | C=CCOc1[nH]sc(=O)c1C(C)=O | false | CCCCC1CCC(C)C1C(C)C | O=c1cc[nH]s1 | 199.231 | 50.6362 | 1.2038 | 4 | 1 | 22 | 59.16 |
C=C(C1OCC=NO1)C1=NSC=N1 | C=C(c1ncsn1)C1OCC=NO1 | false | CC(C1CCCCC1)C1CCCC1 | C=C(c1ncsn1)C1OCC=NO1 | 197.219 | 48.26 | 0.91 | 6 | 0 | 20 | 56.6 |
ON1C=NCCC(=C)C2=CSN=C12 | C=C1CCN=CN(O)c2nscc21 | false | CC1CCCCC(C)C2CCCC12 | C=C1CCN=CNc2nscc21 | 195.247 | 53.3895 | 1.7839 | 5 | 1 | 22 | 48.72 |
CC1CS(=O)(=O)OC2=C1NC=C2C | Cc1c[nH]c2c1OS(=O)(=O)CC2C | false | CC1CC(C)(C)CC2C(C)CCC12 | O=S1(=O)CCc2[nH]ccc2O1 | 201.247 | 48.3595 | 1.14882 | 3 | 1 | 24 | 59.16 |
C=C1OC2C3N4CC(=C13)S(=O)(=O)C24 | C=C1OC2C3C1=C1CN3C2S1(=O)=O | false | CC1CC2C3C4CC(C13)C(C)(C)C24 | C=C1OC2C3C1=C1CN3C2S1(=O)=O | 197.215 | 44.2408 | -0.3947 | 4 | 0 | 20 | 46.61 |
CCC(CO)OC=CC1=NSN=C1 | CCC(CO)OC=Cc1cnsn1 | false | CCC(CC)CCCC1CCCC1 | c1cnsn1 | 200.263 | 51.1928 | 1.2963 | 5 | 1 | 25 | 55.24 |
O=C(C#N)N1CC2=C(SC=C2)C=N1 | N#CC(=O)N1Cc2ccsc2C=N1 | false | CCC(C)C1CCC2CCCC2C1 | C1=NNCc2ccsc21 | 191.215 | 48.076 | 0.94778 | 4 | 0 | 18 | 56.46 |
CN(O)S(=O)(=O)C#CC=C(C)CO | CC(=CC#CS(=O)(=O)N(C)O)CO | false | CCC(C)CCCC(C)(C)C(C)C | 205.235 | 47.0881 | -0.4633 | 4 | 2 | 24 | 77.84 | |
NN=C1CC2=C(SC(=N)N2O)C=C1 | N=c1sc2c(n1O)CC(=NN)C=C2 | false | CCC1CCC2CC(C)C(C)C2C1 | N=C1C=Cc2sc(=N)[nH]c2C1 | 196.235 | 49.7086 | 0.15037 | 6 | 3 | 21 | 87.39 |
NC1COCCCOC2=C1N=NS2 | NC1COCCCOc2snnc21 | false | CC1CCCCCCC2CCCC12 | C1COCCc2nnsc2OC1 | 201.251 | 47.7684 | 0.337 | 6 | 1 | 24 | 70.26 |
NC(=S)N1N2CC2C(O)C11CC1O | NC(=S)N1N2CC2C(O)C12CC2O | false | CC(C)C1C2CC2C(C)C12CC2C | C1C2CC3(CC3)NN12 | 201.251 | 48.48 | -1.9909 | 4 | 3 | 24 | 72.73 |
NC(=S)NC(=C)COC=CC(O)=O | C=C(COC=CC(=O)O)NC(N)=S | false | CC(C)CCCCC(C)CC(C)C | 202.235 | 51.7889 | -0.0518 | 3 | 3 | 23 | 84.58 | |
NC1=CN2C(=N)SNC2=C1CCO | N=c1s[nH]c2c(CCO)c(N)cn12 | false | CCCC1C(C)CC2C(C)CCC12 | N=c1s[nH]c2cccn12 | 198.251 | 50.6816 | -0.07463 | 5 | 4 | 23 | 90.3 |
NC12CNC(=S)N(O)C11COCC21 | NC12CNC(=S)N(O)C13COCC23 | false | CC1CCC2(C)C3CCCC32C1C | S=C1NCC2C3COCC23N1 | 201.251 | 48.1846 | -1.338 | 4 | 3 | 24 | 70.75 |
OCC1(O)C2CC3=C(C12)C(=N)SN3 | N=c1s[nH]c2c1C1C(C2)C1(O)CO | false | CCC1(C)C2CC3CCC(C)C3C21 | N=c1s[nH]c2c1C1CC1C2 | 198.247 | 46.495 | -0.45143 | 4 | 4 | 23 | 80.1 |
NCC1CC2=C(C1CO)C(Cl)=CS2 | NCC1Cc2scc(Cl)c2C1CO | false | CCC1CC2CCC(C)C2C1CC | c1cc2c(s1)CCC2 | 217.721 | 55.4042 | 1.6084 | 3 | 2 | 25 | 46.25 |
CC=COC1=C(O)N=C(OC=C)S1 | C=COc1nc(O)c(OC=CC)s1 | false | CCCCC1CC(CCC)CC1C | c1cscn1 | 199.231 | 50.0458 | 2.2834 | 5 | 1 | 22 | 51.58 |
COCC(C)=C1C=CNC(=S)N1C | COCC(C)=C1C=CNC(=S)N1C | true | CCCC(C)C1CCCC(C)C1C | C=C1C=CNC(=S)N1 | 198.291 | 57.2127 | 1.2404 | 2 | 1 | 27 | 24.5 |
NC(=N)C1=CC2(NC2S1(=O)=O)C#N | N#CC12C=C(C(=N)N)S(=O)(=O)C1N2 | false | CCC12CC(C(C)C)C(C)(C)C1C2 | O=S1(=O)C=CC2NC21 | 198.207 | 44.1846 | -1.57365 | 5 | 3 | 19 | 129.74 |
N=C1SNC=C1C(=O)OCC1CN1 | N=c1s[nH]cc1C(=O)OCC1CN1 | false | CC1CCCC1C(C)CCC1CC1 | N=c1s[nH]cc1C(=O)OCC1CN1 | 199.235 | 46.5976 | -0.31573 | 5 | 3 | 22 | 87.88 |
CCN1OC(C)CC=NNS1(=O)=O | CCN1OC(C)CC=NNS1(=O)=O | true | CCC1CC(C)CCCCC1(C)C | O=S1(=O)NN=CCCON1 | 207.255 | 48.0915 | -0.1477 | 4 | 1 | 26 | 71 |
CC1=C(C)C(NC(=S)NO)C2NC12 | CC1=C(C)C2NC2C1NC(=S)NO | false | CCC(C)CC1C(C)C(C)C2CC12 | C1=CC2NC2C1 | 199.279 | 53.5296 | -0.1013 | 3 | 4 | 26 | 66.23 |
CNCC(C)OC1=CN(O)C(=O)S1 | CNCC(C)Oc1cn(O)c(=O)s1 | false | CCCC(C)CC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 204.251 | 49.7802 | 0.1338 | 6 | 2 | 25 | 63.49 |
NC1C2C3CC11C=CNC(=S)N1C23 | NC1C2C3CC14C=CNC(=S)N4C32 | false | CC1CCCC23CC4C(C4C12)C3C | S=C1NC=CC23CC4C(C2)C4N13 | 193.275 | 52.8041 | -0.2118 | 2 | 2 | 24 | 41.29 |
CC12C(C=NO)N1C(=S)NC2C=C | C=CC1NC(=S)N2C(C=NO)C12C | false | CCCC1C2C(C)CC(CC)C12C | S=C1NCC2CN12 | 197.263 | 54.0292 | 0.332 | 3 | 2 | 24 | 47.63 |
CC(C)=C1OC2=CC(Cl)=CN2C1=C | C=c1c(=C(C)C)oc2cc(Cl)cn12 | false | CC1CC2CC(C(C)C)C(C)C2C1 | C=c1oc2cccn2c1=C | 195.649 | 54.201 | 1.7865 | 2 | 0 | 23 | 17.55 |
NS(=O)(=O)C1=CC(C#C)C2(CC2)O1 | C#CC1C=C(S(N)(=O)=O)OC12CC2 | false | CCC1CC(C(C)(C)C)CC12CC2 | C1=COC2(C1)CC2 | 199.231 | 46.5632 | -0.0715 | 3 | 1 | 22 | 69.39 |
CS(=O)(=O)C1CC(=O)C=NN2CC12 | CS(=O)(=O)C1CC(=O)C=NN2CC12 | true | CC1CCC2CC2C(C(C)(C)C)C1 | O=C1C=NN2CC2CC1 | 202.235 | 47.2418 | -0.9576 | 5 | 0 | 23 | 66.58 |
CC(CO)=CC1=C(C=C)C(Cl)=CN1 | C=Cc1c(Cl)c[nH]c1C=C(C)CO | false | CCC(C)CC1CCC(C)C1CC | c1cc[nH]c1 | 197.665 | 56.6305 | 2.7067 | 1 | 2 | 25 | 36.02 |
CC(=O)C12CCNC1S(=O)(=O)NC2 | CC(=O)C12CCNC1S(=O)(=O)NC2 | true | CC(C)C12CCCC1C(C)(C)CC2 | O=S1(=O)NCC2CCNC21 | 204.251 | 46.4442 | -1.1858 | 4 | 2 | 25 | 75.27 |
S=C1NCCCC=CC2=CN=NN12 | S=C1NCCCC=Cc2cnnn21 | false | CC1CCCCCCC2CCCC12 | S=C1NCCCC=Cc2cnnn21 | 194.263 | 54.2887 | 0.8077 | 4 | 1 | 23 | 42.74 |
CC1=CCCC1OC=CS(N)(=O)=O | CC1=CCCC1OC=CS(N)(=O)=O | true | CC1CCCC1CCCC(C)(C)C | C1=CCCC1 | 203.263 | 50.1112 | 0.8714 | 3 | 1 | 26 | 69.39 |
CC(=C(CC=O)N1CC1)S(N)(=O)=O | CC(=C(CC=O)N1CC1)S(N)(=O)=O | true | CCCC(C1CC1)C(C)C(C)(C)C | C1CN1 | 204.251 | 48.0612 | -0.589 | 4 | 1 | 25 | 80.24 |
C#CC1NN=C2SN3SC=NC3=C12 | C#CC1NN=C2SN3SC=NC3=C21 | false | CCC1CCC2CC3CCCC3C12 | C1=NC2=C3CNN=C3SN2S1 | 208.271 | 55.7307 | 0.7704 | 6 | 1 | 17 | 39.99 |
CC1(C)NC2=C(CN)SN=C2C1O | CC1(C)Nc2c(nsc2CN)C1O | false | CCC1CCC2C1CC(C)(C)C2C | c1snc2c1NCC2 | 199.279 | 52.6669 | 0.8393 | 5 | 3 | 26 | 71.17 |
CCC1NC1C1C(CO)OS1(=O)=O | CCC1NC1C1C(CO)OS1(=O)=O | true | CCC1CC1C1C(CC)CC1(C)C | O=S1(=O)OCC1C1CN1 | 207.251 | 45.6693 | -1.1737 | 5 | 2 | 26 | 85.54 |
NC(=S)N(O)C1=CC(=C)C=CC=C1 | C=C1C=CC=CC(N(O)C(N)=S)=C1 | false | CC1CCCCC(C(C)C(C)C)C1 | C=C1C=CC=CC=C1 | 194.259 | 55.9139 | 1.4873 | 2 | 2 | 23 | 49.49 |
OC1C=CS(=O)(=O)C(=C)C(O)C1=C | C=C1C(O)C=CS(=O)(=O)C(=C)C1O | false | CC1CCC(C)(C)C(C)C(C)C1C | C=C1CC=CS(=O)(=O)C(=C)C1 | 202.231 | 48.3534 | -0.2798 | 4 | 2 | 23 | 74.6 |
O=S1(=O)CC2OCC2C2=CSC=C12 | O=S1(=O)CC2OCC2c2cscc21 | false | CC1(C)CC2CCC2C2CCCC21 | O=S1(=O)CC2OCC2c2cscc21 | 216.283 | 48.8528 | 1.0178 | 4 | 0 | 21 | 43.37 |
CC=C1OC(=NO)C(C=C)S1(=O)=O | C=CC1C(=NO)OC(=CC)S1(=O)=O | false | CCC1CC(CC)C(C)(C)C1CC | C=C1OC(=N)CS1(=O)=O | 203.219 | 46.9683 | 0.635 | 5 | 1 | 22 | 75.96 |
CC(=C)C1=C(N=NS1)C(=N)NC=C | C=CNC(=N)c1nnsc1C(=C)C | false | CCCC(C)C1CCCC1C(C)C | c1csnn1 | 194.263 | 54.7784 | 1.62967 | 4 | 2 | 23 | 61.66 |
CNC(CO)(CNC(N)=S)C(C)O | CNC(CO)(CNC(N)=S)C(C)O | true | CCC(CC)(CCC(C)C)C(C)C | 207.299 | 55.3454 | -1.8491 | 4 | 5 | 30 | 90.54 | |
O=S1(=O)NC=C2OC=CC12N1CC1 | O=S1(=O)NC=C2OC=CC21N1CC1 | false | CC1(C)CCC2CCCC21C1CC1 | O=S1(=O)NC=C2OC=CC21N1CC1 | 200.219 | 44.6675 | -0.6834 | 4 | 1 | 21 | 58.41 |
CC1CC11NC(=S)N2CC(C)C=C12 | CC1C=C2N(C1)C(=S)NC21CC1C | false | CC1CC2C(C)CC3(CC3C)C2C1 | S=C1NC2(CC2)C2=CCCN12 | 194.303 | 56.1987 | 1.4887 | 1 | 1 | 27 | 15.27 |
CC1CNS(=O)(=O)C1CC(=O)C=O | CC1CNS(=O)(=O)C1CC(=O)C=O | true | CCC(C)CC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 205.235 | 45.5625 | -0.9178 | 4 | 1 | 24 | 80.31 |
O=C1NCC11NC2=CSN=C2C=C1 | O=C1NCC12C=Cc1nscc1N2 | false | CC1CCC12CCC1CCCC1C2 | O=C1NCC12C=Cc1nscc1N2 | 193.231 | 50.5114 | 0.4504 | 4 | 2 | 20 | 54.02 |
CCS(=O)(=O)C=C1NN=CC(=N)N1 | CCS(=O)(=O)C=C1NN=CC(=N)N1 | true | CCC(C)(C)CC1CCCC(C)C1 | C=C1NN=CC(=N)N1 | 202.239 | 50.0339 | -0.62413 | 5 | 3 | 23 | 94.41 |
CON(C(N)=S)C1=C(C)C(O)=CO1 | CON(C(N)=S)c1occ(O)c1C | false | CCC(C(C)C)C1CCC(C)C1C | c1ccoc1 | 202.235 | 51.3832 | 0.90502 | 4 | 2 | 23 | 71.86 |
CC(=CC1CO1)N1N=C(C)SC1=O | CC(=CC1CO1)n1nc(C)sc1=O | false | CC1CC(C)C(C(C)CC2CC2)C1 | O=c1scnn1C=CC1CO1 | 198.247 | 50.798 | 0.87282 | 5 | 0 | 23 | 47.42 |
CC1(C)CN1CS(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)CN1CC1(C)C | false | CCC(C)C(C)(C)CC1CC1(C)C | C1CN1 | 199.275 | 52.5448 | 0.5998 | 3 | 0 | 26 | 37.15 |
CC1C(CC1=O)C1=NC(=CS1)C#C | C#Cc1csc(C2CC(=O)C2C)n1 | false | CCC1CCC(C2CC(C)C2C)C1 | O=C1CC(c2nccs2)C1 | 191.255 | 51.578 | 1.8169 | 3 | 0 | 22 | 29.96 |
CCC1=C(OCC#C)N(O)SC1=O | C#CCOc1c(CC)c(=O)sn1O | false | CCCCC1C(C)CC(C)C1CC | O=c1cc[nH]s1 | 199.231 | 49.4695 | 0.7215 | 5 | 1 | 22 | 51.46 |
C=C1CCOCC2(CNC(=S)N2)C1 | C=C1CCOCC2(CNC(=S)N2)C1 | true | CC1CCCCC2(CCC(C)C2)C1 | C=C1CCOCC2(CNC(=S)N2)C1 | 198.291 | 55.6604 | 0.5695 | 2 | 2 | 27 | 33.29 |
CC1C(NCS(=O)(=O)NO)C1(C)N | CC1C(NCS(=O)(=O)NO)C1(C)N | true | CCC(C)(C)CCC1C(C)C1(C)C | C1CC1 | 209.271 | 47.3891 | -1.4222 | 5 | 4 | 28 | 104.45 |
CC(C)C1CC2(C)NC(=S)NC2=N1 | CC(C)C1CC2(C)NC(=S)NC2=N1 | true | CC1CC2CC(C(C)C)CC2(C)C1 | S=C1NC2=NCCC2N1 | 197.307 | 57.9524 | 1.0496 | 2 | 2 | 28 | 36.42 |
CC1=CC(C=C)S(=O)(=O)CON=C1 | C=CC1C=C(C)C=NOCS1(=O)=O | false | CCC1CC(C)CCCCC1(C)C | O=S1(=O)CC=CC=NOC1 | 201.247 | 51.1058 | 0.8756 | 4 | 0 | 24 | 55.73 |
S=C(NCC1=CCC=C1)NN1CC1 | S=C(NCC1=CCC=C1)NN1CC1 | true | CC(CCC1CCCC1)CC1CC1 | S=C(NCC1=CCC=C1)NN1CC1 | 195.291 | 57.1494 | 0.5674 | 2 | 2 | 26 | 27.07 |
CC12CNS(=O)(=O)C3CC1CC23O | CC12CNS(=O)(=O)C3CC1CC32O | false | CC1(C)CCC2(C)C3CC1C2(C)C3 | O=S1(=O)NCC2C3CC2C1C3 | 203.263 | 46.4913 | -0.551 | 3 | 2 | 26 | 66.4 |
NC1CN=C2C=C(O)SN2C(=N)C1 | N=C1CC(N)CN=C2C=C(O)SN12 | false | CC1CCC2CC(C)CC2C(C)C1 | N=C1CCCN=C2C=CSN12 | 198.251 | 52.7629 | 0.45637 | 5 | 3 | 23 | 85.7 |
CC1CC11CCN(O1)C(=S)N(C)N | CC1CC12CCN(C(=S)N(C)N)O2 | false | CC(C)C(C)C1CCC2(C1)CC2C | C1CC2(CC2)ON1 | 201.295 | 53.4684 | 0.4927 | 3 | 1 | 28 | 41.73 |
OC1CC2=C(CNC2)OS(=O)(=O)C1 | O=S1(=O)CC(O)CC2=C(CNC2)O1 | false | CC1CC2CCCC2CC(C)(C)C1 | O=S1(=O)CCCC2=C(CNC2)O1 | 205.235 | 45.3913 | -1.0453 | 5 | 2 | 24 | 75.63 |
CC1=NS(=O)(=O)C(=CC#N)N1C=N | CC1=NS(=O)(=O)C(=CC#N)N1C=N | true | CCCC1C(CC)C(C)CC1(C)C | C=C1NC=NS1(=O)=O | 198.207 | 46.3475 | 0.02225 | 4 | 1 | 19 | 97.38 |
NC1=CS(=O)(=O)NC2(C=C)C(O)C12 | C=CC12NS(=O)(=O)C=C(N)C1C2O | false | CCC12CC(C)(C)CC(C)C1C2C | O=S1(=O)C=CC2CC2N1 | 202.235 | 46.7507 | -1.365 | 4 | 3 | 23 | 92.42 |
CC=CC1CN(C)S(=O)(=O)C2CN12 | CC=CC1CN(C)S(=O)(=O)C2CN12 | true | CCCC1CC(C)C(C)(C)C2CC12 | O=S1(=O)NCCN2CC21 | 202.279 | 50.6458 | -0.152 | 3 | 0 | 27 | 40.39 |
O=C1OC(OC2=NSN=C2)=CC=C1 | O=c1cccc(Oc2cnsn2)o1 | false | CC1CCCC(CC2CCCC2)C1 | O=c1cccc(Oc2cnsn2)o1 | 196.187 | 44.961 | 1.2836 | 6 | 0 | 17 | 65.22 |
CNC(=S)N(C=CC#C)C(=S)NO | C#CC=CN(C(=S)NC)C(=S)NO | false | CCCCC(C(C)CC)C(C)CC | 215.303 | 58.9899 | 0.2033 | 3 | 3 | 22 | 47.53 | |
CC#CC(O)C1=C(NC=C1Cl)C#N | CC#CC(O)c1c(Cl)c[nH]c1C#N | false | CCCC(C)C1C(C)CCC1CC | c1cc[nH]c1 | 194.621 | 48.9275 | 1.59648 | 2 | 2 | 20 | 59.81 |
CC1CC23CC2CCCN3C(=S)N1 | CC1CC23CC2CCCN3C(=S)N1 | true | CC1CC(C)C2CCCC3CC32C1 | S=C1NCCC23CC2CCCN13 | 196.319 | 56.5907 | 1.5076 | 1 | 1 | 29 | 15.27 |
NCC1=C(O)C2=C(S1)C1CN(C1)C2 | NCc1sc2c(c1O)CN1CC2C1 | false | CCC1CC2C3CC(C3)CC2C1C | c1cc2c(s1)C1CN(C2)C1 | 196.275 | 51.8932 | 0.8252 | 4 | 2 | 25 | 49.49 |
CNC(CO)CC1=CSN(C)C1=N | CNC(CO)Cc1csn(C)c1=N | false | CCC(CC)CC1CCC(C)C1C | N=c1ccs[nH]1 | 201.295 | 52.7822 | -0.31113 | 5 | 3 | 28 | 61.04 |
O=C(ON=CC#C)OC1=CN=CS1 | C#CC=NOC(=O)Oc1cncs1 | false | CCCCCC(C)CC1CCCC1 | c1cscn1 | 196.187 | 46.548 | 1.2775 | 6 | 0 | 17 | 60.78 |
OC1=C(SN=N1)C1=CCOC1C#N | N#CC1OCC=C1c1snnc1O | false | CCC1CCCC1C1CCCC1C | C1=C(c2cnns2)COC1 | 195.203 | 44.9038 | 0.54948 | 6 | 1 | 18 | 79.03 |
CC1(CC(N)C2NC12)C1=NSC=C1 | CC1(c2ccsn2)CC(N)C2NC21 | false | CC1CC(C)(C2CCCC2)C2CC12 | c1cc(C2CCC3NC32)ns1 | 195.291 | 52.7701 | 0.4722 | 4 | 2 | 26 | 60.85 |
OC1COC23CC12C(=O)S(=O)(=O)C3 | O=C1C23CC2(CS1(=O)=O)OCC3O | false | CC1CCC23CC(C)(C)C(C)C12C3 | O=C1C23CCOC2(C3)CS1(=O)=O | 204.203 | 40.5336 | -1.5386 | 5 | 1 | 21 | 80.67 |
N=C1NN2CC2C(=O)C2=NSC=C12 | N=C1NN2CC2C(=O)c2nscc21 | false | CC1CC2CC2C(C)C2CCCC12 | N=C1NN2CC2C(=O)c2nscc21 | 194.219 | 46.9029 | -0.14643 | 5 | 2 | 19 | 68.85 |
NCC1(O)CC1N(C1CC1)C(N)=S | NCC1(O)CC1N(C(N)=S)C1CC1 | false | CCC1(C)CC1C(C(C)C)C1CC1 | C1CC1NC1CC1 | 201.295 | 54.0556 | -0.8435 | 3 | 3 | 28 | 75.51 |
CCC1=CC2=C(OC(=N)N=CO2)S1 | CCc1cc2c(s1)OC(=N)N=CO2 | false | CCC1CC2CCCC(C)CC2C1 | N=C1N=COc2ccsc2O1 | 196.231 | 51.1717 | 2.04477 | 4 | 1 | 21 | 54.67 |
CC(=O)NN(CC1=NSC=C1)C=O | CC(=O)NN(C=O)Cc1ccsn1 | false | CCC(CC(C)C)CC1CCCC1 | c1cnsc1 | 199.235 | 47.5377 | 0.1526 | 4 | 1 | 22 | 62.3 |
O=C1CN=CNN(C1)S(=O)(=O)C#N | N#CS(=O)(=O)N1CC(=O)CN=CN1 | false | CCC(C)(C)C1CCCCC(C)C1 | O=C1CN=CNNC1 | 202.195 | 42.7405 | -1.78512 | 6 | 1 | 19 | 102.63 |
NC1C2CN3C(C=NNC3=S)C12O | NC1C2CN3C(=S)NN=CC3C12O | false | CC1CCCC2C1CC1C(C)C21C | S=C1NN=CC2C3CC3CN12 | 198.251 | 51.1349 | -1.7673 | 4 | 3 | 23 | 73.88 |
ON=CCC1OS(=O)(=O)NCC1=C | C=C1CNS(=O)(=O)OC1CC=NO | false | CCCCC1CC(C)(C)CCC1C | C=C1CNS(=O)(=O)OC1 | 206.223 | 45.831 | -0.3741 | 5 | 2 | 23 | 87.99 |
OC1C2OC3OC2C1C1=NSN=C31 | OC1C2OC3OC2C1c1nsnc13 | false | CC1C2CC3CC2C1C1CCCC31 | C1C2OC3OC2C1c1nsnc13 | 198.203 | 41.1438 | -0.2076 | 6 | 1 | 19 | 64.47 |
CC1COC23CC2S(=O)(=O)N(N)C13 | CC1COC23CC2S(=O)(=O)N(N)C13 | true | CC1CCC23CC2C(C)(C)C(C)C13 | O=S1(=O)NC2CCOC23CC31 | 204.251 | 44.9862 | -0.9485 | 4 | 1 | 25 | 72.63 |
CC1C=CC(C=O)=C1C1=NSN=N1 | CC1C=CC(C=O)=C1c1nnsn1 | false | CCC1CCC(C)C1C1CCCC1 | C1=CCC(c2nnsn2)=C1 | 193.231 | 48.992 | 1.0915 | 5 | 0 | 20 | 55.74 |
CC1(C)C(N)C2ONC(=S)N(O)C12 | CC1(C)C(N)C2ONC(=S)N(O)C21 | false | CC1CCC2C(C)C(C)(C)C2C1C | S=C1NOC2CCC2N1 | 203.267 | 49.7766 | -0.3984 | 4 | 3 | 26 | 70.75 |
OS(=O)(=O)C(C#C)=C1NCCC=C1 | C#CC(=C1C=CCCN1)S(=O)(=O)O | false | CCC(C1CCCCC1)C(C)(C)C | C=C1C=CCCN1 | 199.231 | 49.1673 | 0.2685 | 3 | 2 | 22 | 66.4 |
CC1=CC(N=CNN=C)S(=O)(=O)O1 | C=NNC=NC1C=C(C)OS1(=O)=O | false | CCCCCC1CC(C)CC1(C)C | O=S1(=O)CC=CO1 | 203.223 | 48.7265 | -0.1902 | 5 | 1 | 22 | 80.12 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.