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=NNCC#CC1=CSC=C1C=O | C=NNCC#Cc1cscc1C=O | false | CCCCCCC1CCCC1CC | c1ccsc1 | 192.243 | 54.1362 | 1.1173 | 4 | 1 | 21 | 41.46 |
OC1CC(CN2C1CS2(=O)=O)C=O | O=CC1CC(O)C2CS(=O)(=O)N2C1 | false | CCC1CC(C)C2CC(C)(C)C2C1 | O=S1(=O)CC2CCCCN21 | 205.235 | 44.4586 | -1.4199 | 4 | 1 | 24 | 74.68 |
CNC(C1=CCC(=N)N1)S(O)(=O)=O | CNC(C1=CCC(=N)N1)S(=O)(=O)O | false | CCC(C1CCC(C)C1)C(C)(C)C | N=C1CC=CN1 | 205.239 | 47.9587 | -0.72583 | 4 | 4 | 24 | 102.28 |
CC=C1C(=C)OC2=NSC(C=C)=C12 | C=Cc1snc2oc(=C)c(=CC)c12 | false | CCC1CCC2CC(C)C(CC)C12 | C=c1oc2nscc2c1=C | 191.255 | 56.888 | 1.743 | 3 | 0 | 22 | 26.03 |
CC(C)C=CC1(C)OS(=O)(=O)C1N | CC(C)C=CC1(C)OS(=O)(=O)C1N | true | CC(C)CCC1(C)CC(C)(C)C1C | O=S1(=O)CCO1 | 205.279 | 50.3632 | 0.6021 | 4 | 1 | 28 | 69.39 |
ClC1=CN2C=NC(C=CC#C)C2=C1 | C#CC=CC1N=Cn2cc(Cl)cc21 | false | CCCCC1CCC2CC(C)CC12 | C1=NCc2cccn21 | 190.633 | 54.046 | 2.262 | 2 | 0 | 20 | 17.29 |
CC1CC(=C)CNN2C(=N)SN=C12 | C=C1CNn2c(nsc2=N)C(C)C1 | false | CC1CCC2C(C)CCC2C(C)C1 | C=C1CCc2nsc(=N)n2NC1 | 196.279 | 52.3584 | 1.03097 | 5 | 2 | 25 | 53.7 |
OS(=O)(=O)CC12CCC=C1CC=C2 | O=S(=O)(O)CC12C=CCC1=CCC2 | false | CC(C)(C)CC12CCCC1CCC2 | C1=CC2CCC=C2C1 | 200.259 | 49.9226 | 1.5407 | 2 | 1 | 25 | 54.37 |
CC#CC1(C)C(O)S(=O)(=O)C1(C)O | CC#CC1(C)C(O)S(=O)(=O)C1(C)O | true | CCCC1(C)C(C)C(C)(C)C1(C)C | O=S1(=O)CCC1 | 204.247 | 47.1074 | -0.5287 | 4 | 2 | 25 | 74.6 |
CC1CNS(=O)(=O)C(=O)C=NOC1 | CC1CNS(=O)(=O)C(=O)C=NOC1 | true | CC1CCCCC(C)C(C)(C)CC1 | O=C1C=NOCCCNS1(=O)=O | 206.223 | 45.5375 | -0.9155 | 5 | 1 | 23 | 84.83 |
CC1C2CC2C23CC2CS(=O)(=O)N13 | CC1C2CC2C23CC2CS(=O)(=O)N13 | true | CC1C2CC2C23CC2CC(C)(C)C13 | O=S1(=O)CC2CC23C2CC2CN31 | 199.275 | 47.5228 | 0.4287 | 2 | 0 | 26 | 37.38 |
CC12CC1NCC21CN(C1)C(N)=S | CC12CC1NCC21CN(C(N)=S)C1 | false | CC(C)C1CC2(CCC3CC32C)C1 | C1C2NCC3(CNC3)C12 | 197.307 | 55.3061 | -0.0862 | 2 | 2 | 28 | 41.29 |
CN1C=CC=C1C1=NC(=CS1)C#N | Cn1cccc1-c1nc(C#N)cs1 | false | CCC1CCC(C2CCCC2C)C1 | c1c[nH]c(-c2nccs2)c1 | 189.243 | 51.236 | 2.02028 | 4 | 0 | 20 | 41.61 |
CN1CC2=NSC=C2ON=C(C)N1 | CC1=NOc2csnc2CN(C)N1 | false | CC1CCC2CCCC2CC(C)C1 | C1=NOc2csnc2CNN1 | 198.251 | 50.4537 | 0.8053 | 6 | 1 | 23 | 49.75 |
CC=NNCCC1=CN=C(S1)C#C | C#Cc1ncc(CCNN=CC)s1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 193.275 | 55.9217 | 1.2622 | 4 | 1 | 24 | 37.28 |
CC=C1NC(=S)N(CC(C)N)C1=N | CC=C1NC(=S)N(CC(C)N)C1=N | true | CCC1CC(C)C(CC(C)C)C1C | C=C1NC(=S)NC1=N | 198.295 | 57.5728 | 0.40477 | 3 | 3 | 27 | 65.14 |
CCOCC(C)CNN(C)C(N)=S | CCOCC(C)CNN(C)C(N)=S | true | CCCCC(C)CCC(C)C(C)C | 205.327 | 58.2081 | 0.339 | 3 | 2 | 32 | 50.52 | |
NN=C1C=CN2C(SC=C12)=NC=O | NN=C1C=Cn2c1csc2=NC=O | false | CCCC1CCC2C(CC)CCC12 | N=C1C=Cn2c1csc2=N | 194.219 | 49.9904 | -0.2462 | 5 | 1 | 19 | 72.74 |
NCCN1N=CC(=CC=C)S1(=O)=O | C=CC=C1C=NN(CCN)S1(=O)=O | false | CCCC1CCC(CCC)C1(C)C | C=C1C=NNS1(=O)=O | 201.251 | 51.4522 | -0.3538 | 4 | 1 | 24 | 75.76 |
COC(=C)CC1=C(Cl)C=C(C)N1C | C=C(Cc1c(Cl)cc(C)n1C)OC | false | CCC(C)CC1C(C)CC(C)C1C | c1cc[nH]c1 | 199.681 | 55.013 | 2.68952 | 2 | 0 | 27 | 14.16 |
CN(CC=C)N=C(C=O)S(C)(=O)=O | C=CCN(C)N=C(C=O)S(C)(=O)=O | false | CCCC(C)CC(CC)C(C)(C)C | 204.251 | 51.1698 | -0.3388 | 5 | 0 | 25 | 66.81 | |
C=CCC1NC1C=CC1=CSC=N1 | C=CCC1NC1C=Cc1cscn1 | false | CCCC1CC1CCC1CCCC1 | C(=CC1CN1)c1cscn1 | 192.287 | 56.6737 | 2.0728 | 3 | 1 | 25 | 34.83 |
CON=CC=C1NC(C)S(=O)(=O)N1 | CON=CC=C1NC(C)S(=O)(=O)N1 | true | CCCCCC1CC(C)C(C)(C)C1 | C=C1NCS(=O)(=O)N1 | 205.239 | 48.2372 | -0.6714 | 5 | 2 | 24 | 79.79 |
CCCC1(N)CN(C1)C1=CSN=N1 | CCCC1(N)CN(c2csnn2)C1 | false | CCCC1(C)CC(C2CCCC2)C1 | c1snnc1N1CCC1 | 198.295 | 53.9484 | 0.8557 | 5 | 1 | 27 | 55.04 |
CNS(=O)(=O)CCC1=C(C)C=CO1 | CNS(=O)(=O)CCc1occc1C | false | CCC(C)(C)CCC1CCCC1C | c1ccoc1 | 203.263 | 49.9955 | 0.67972 | 3 | 1 | 26 | 59.31 |
CC1(CC2=NSC=C2O1)C(=C)C=O | C=C(C=O)C1(C)Cc2nscc2O1 | false | CCC(C)C1(C)CC2CCCC2C1 | c1snc2c1OCC2 | 195.243 | 50.055 | 1.5918 | 4 | 0 | 22 | 39.19 |
ONS(=O)(=O)C12COCC1N2C=N | N=CN1C2COCC21S(=O)(=O)NO | false | CCC1C2CCCC12C(C)(C)CC | C1OCC2NC12 | 207.211 | 41.8027 | -1.68723 | 5 | 3 | 22 | 102.49 |
COC1=C(COC=C)C(Cl)=CN1C | C=COCc1c(Cl)cn(C)c1OC | false | CCCCC1C(C)CC(C)C1CC | c1cc[nH]c1 | 201.653 | 51.961 | 2.3472 | 3 | 0 | 25 | 23.39 |
COC1C(C)(C)CCN(O)S1(=O)=O | COC1C(C)(C)CCN(O)S1(=O)=O | true | CCC1C(C)(C)CCC(C)C1(C)C | O=S1(=O)CCCCN1 | 209.267 | 46.6073 | 0.4098 | 4 | 1 | 28 | 66.84 |
CC1OCC2NS(=O)(=O)N(N=C)C12 | C=NN1C2C(COC2C)NS1(=O)=O | false | CCC1C2C(C)CCC2CC1(C)C | O=S1(=O)NC2COCC2N1 | 205.239 | 46.4335 | -1.0921 | 4 | 1 | 24 | 71 |
CCCC1=C2N=C(SC2=CS1)C#C | C#Cc1nc2c(CCC)scc2s1 | false | CCCC1CCC2CC(CC)CC12 | c1nc2cscc2s1 | 207.323 | 59.427 | 3.2916 | 3 | 0 | 22 | 12.89 |
CS(=O)(=O)CC(=N)N1OC(=O)C=C1 | CS(=O)(=O)CC(=N)n1ccc(=O)o1 | false | CC1CCC(C(C)CC(C)(C)C)C1 | O=c1cc[nH]o1 | 204.207 | 45.8035 | -0.68873 | 6 | 1 | 21 | 93.13 |
CCN(C(=S)NN)C1=C(N)SC=C1 | CCN(C(=S)NN)c1ccsc1N | false | CCC(C)C(CC)C1CCCC1C | c1ccsc1 | 216.335 | 61.6725 | 0.9048 | 4 | 3 | 25 | 67.31 |
CC1=C(C)OC2C(OCS2(=O)=O)O1 | CC1=C(C)OC2C(OCS2(=O)=O)O1 | true | CC1CC2CCC(C)(C)C2CC1C | O=S1(=O)COC2OC=COC21 | 206.219 | 42.9918 | 0.3393 | 5 | 0 | 23 | 61.83 |
O=S1(=O)CC(OC1(C#C)C#N)C#N | C#CC1(C#N)OC(C#N)CS1(=O)=O | false | CCC1CC(C)(C)C(CC)(CC)C1 | O=S1(=O)CCOC1 | 196.187 | 41.4498 | -0.82334 | 5 | 0 | 17 | 90.95 |
OCC(=C(C=O)C#N)S(=O)(=O)C=C | C=CS(=O)(=O)C(CO)=C(C#N)C=O | false | CCC(CC)C(CC)C(C)(C)CC | 201.203 | 44.9056 | -0.48642 | 5 | 1 | 20 | 95.23 | |
COC=CC1=CC(=C)S(=O)(=O)C1O | C=C1C=C(C=COC)C(O)S1(=O)=O | false | CCCCC1CC(C)C(C)(C)C1C | C=C1C=CCS1(=O)=O | 202.231 | 48.2986 | 0.3334 | 4 | 1 | 23 | 63.6 |
CN1C2=NNC=C2C(=C)N(O)C1=S | C=C1c2c[nH]nc2N(C)C(=S)N1O | false | CC1C(C)C(C)C2CCCC2C1C | C=C1NC(=S)Nc2n[nH]cc21 | 196.235 | 52.2482 | 0.8063 | 3 | 2 | 21 | 55.39 |
COC1CC2CS(=O)(=O)C1(O)C2=O | COC1CC2CS(=O)(=O)C1(O)C2=O | true | CCC1CC2CC(C)(C)C1(C)C2C | O=C1C2CCC1S(=O)(=O)C2 | 206.219 | 42.6476 | -1.2926 | 5 | 1 | 23 | 80.67 |
NC1=C(CS(=O)(=O)CO)C(=O)C=N1 | NC1=C(CS(=O)(=O)CO)C(=O)C=N1 | true | CCC(C)(C)CC1C(C)CCC1C | O=C1C=CN=C1 | 204.207 | 45.585 | -1.8252 | 6 | 2 | 21 | 109.82 |
CN(CC1=C(C)C(Cl)=C(C)O1)C=O | Cc1oc(CN(C)C=O)c(C)c1Cl | false | CCC(C)CC1CC(C)C(C)C1C | c1ccoc1 | 201.653 | 50.723 | 2.13804 | 2 | 0 | 25 | 33.45 |
CC=CC1COC1(C)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C)OCC1C=CC | false | CCCC1CCC1(C)C(C)(C)CC | C1COC1 | 202.275 | 51.7778 | 1.4834 | 3 | 0 | 27 | 43.37 |
CN1OC2(CN)C(N)C2N(C)C1=S | CN1OC2(CN)C(N)C2N(C)C1=S | true | CCC12CC(C)C(C)C(C)C1C2C | S=C1NOC2CC2N1 | 202.283 | 52.7578 | -1.5129 | 4 | 2 | 27 | 67.75 |
ON=C(C=C)N1N=CCCNC1=S | C=CC(=NO)N1N=CCCNC1=S | false | CCC(CC)C1CCCCCC1C | S=C1NCCC=NN1 | 198.251 | 54.9672 | 0.5261 | 4 | 2 | 23 | 60.22 |
CON=CN(CS(N)(=O)=O)C(C)=O | CON=CN(CS(N)(=O)=O)C(C)=O | true | CCCCC(CC(C)(C)C)C(C)C | 209.227 | 45.9952 | -1.3294 | 5 | 1 | 24 | 102.06 | |
N=C1NC(=S)NNC(C=CC#N)=C1 | N#CC=CC1=CC(=N)NC(=S)NN1 | false | CCCCC1CCC(C)CC(C)C1 | N=C1C=CNNC(=S)N1 | 193.235 | 52.5678 | -0.09035 | 4 | 4 | 20 | 83.73 |
CC1=C2N(C=NC2=O)C(CN)=C1Cl | Cc1c(Cl)c(CN)n2c1C(=O)N=C2 | false | CCC1C(C)C(C)C2C(C)CCC12 | O=C1N=Cn2cccc21 | 197.625 | 50.2909 | 0.93882 | 3 | 1 | 21 | 60.38 |
NC(CNN=CC1=CC=NS1)C=C | C=CC(N)CNN=Cc1ccns1 | false | CCC(C)CCCCC1CCCC1 | c1cnsc1 | 196.279 | 55.8831 | 0.5799 | 5 | 2 | 25 | 63.3 |
CC1=CN=C(S1)C1CC(CC#C)O1 | C#CCC1CC(c2ncc(C)s2)O1 | false | CCCC1CC(C2CCC(C)C2)C1 | c1csc(C2CCO2)n1 | 193.271 | 52.532 | 2.30482 | 3 | 0 | 24 | 22.12 |
COC1=C(C)OC2C1=CCS2(=O)=O | COC1=C(C)OC2C1=CCS2(=O)=O | true | CCC1C(C)CC2C1CCC2(C)C | O=S1(=O)CC=C2C=COC21 | 202.231 | 46.4518 | 0.5754 | 4 | 0 | 23 | 52.6 |
CCC#CS(=O)(=O)C(C)(O)C(N)=O | CCC#CS(=O)(=O)C(C)(O)C(N)=O | true | CCCCC(C)(C)C(C)(C)C(C)C | 205.235 | 46.805 | -1.0341 | 4 | 2 | 24 | 97.46 | |
CC(N1CC1)C1=C(SC(=O)O1)C#C | C#Cc1sc(=O)oc1C(C)N1CC1 | false | CCC1CC(C)CC1C(C)C1CC1 | O=c1oc(CN2CC2)cs1 | 195.243 | 50.778 | 1.0592 | 4 | 0 | 22 | 33.22 |
CNC1CS(=O)(=O)C(=C)C1(C)C#N | C=C1C(C)(C#N)C(NC)CS1(=O)=O | false | CCC1CC(C)(C)C(C)C1(C)CC | C=C1CCCS1(=O)=O | 200.263 | 49.4945 | 0.04638 | 4 | 1 | 25 | 69.96 |
ONC(=S)N1CC=CC2=NOC=C12 | ONC(=S)N1CC=Cc2nocc21 | false | CCC(C)C1CCCC2CCCC21 | C1=Cc2nocc2NC1 | 197.219 | 50.4032 | 0.7715 | 4 | 2 | 20 | 61.53 |
CN=CN1SC(O)=C2CN(C)N=C12 | CN=CN1SC(O)=C2CN(C)N=C21 | false | CCCC1CC(C)C2CC(C)CC12 | C1=C2CNN=C2NS1 | 198.251 | 53.5658 | 0.6368 | 5 | 1 | 23 | 51.43 |
CC=NN1CC(C=CC=C)S1(=O)=O | C=CC=CC1CN(N=CC)S1(=O)=O | false | CCCCC1CC(CCC)C1(C)C | O=S1(=O)CCN1 | 200.263 | 52.9168 | 0.7483 | 3 | 0 | 25 | 49.74 |
CC1C=CC2=C1N1SC(C)=CC1=N2 | Cc1cc2nc3c(n2s1)C(C)C=C3 | false | CC1CC2CC3CCC(C)C3C2C1 | C1=Cc2nc3ccsn3c2C1 | 190.271 | 55.255 | 2.83452 | 3 | 0 | 23 | 17.3 |
CC1=NC(C(C=C)=CC#C)=C(N)S1 | C#CC=C(C=C)c1nc(C)sc1N | false | CCCC(CC)C1CC(C)CC1C | c1cscn1 | 190.271 | 58.2704 | 2.23632 | 3 | 1 | 23 | 38.91 |
OC1C=CS(=O)(=O)C23CCCN2C13 | O=S1(=O)C=CC(O)C2N3CCCC231 | false | CC1CCC(C)(C)C23CCCC2C13 | O=S1(=O)C=CCC2N3CCCC231 | 201.247 | 46.5256 | -0.5363 | 4 | 1 | 24 | 57.38 |
O=CN1N=CN=C1CC1=NSC=C1 | O=Cn1ncnc1Cc1ccsn1 | false | CCC1CCCC1CC1CCCC1 | c1n[nH]c(Cc2ccsn2)n1 | 194.219 | 47.0905 | 0.3637 | 6 | 0 | 19 | 60.67 |
OCCC#CC(=C)C1=CC(=O)SN1 | C=C(C#CCCO)c1cc(=O)s[nH]1 | false | CCCCCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 195.243 | 53.4525 | 0.8354 | 3 | 2 | 22 | 53.09 |
NC1C=C2OS(=O)(=O)C3CC23C1N | NC1C=C2OS(=O)(=O)C3CC23C1N | true | CC1CC2CC(C)(C)C3CC23C1C | O=S1(=O)OC2=CCCC23CC31 | 202.235 | 44.8766 | -1.3428 | 5 | 2 | 23 | 95.41 |
CC1=C(O)C(Cl)=C2NCC(CO)N12 | Cc1c(O)c(Cl)c2n1C(CO)CN2 | false | CCC1CCC2C(C)C(C)C(C)C12 | c1cc2n(c1)CCN2 | 202.641 | 50.4563 | 1.11442 | 4 | 3 | 24 | 57.42 |
O=C1NC(=CS1)C1(CNN=C1)C#C | C#CC1(c2csc(=O)[nH]2)C=NNC1 | false | CCC1(C2CCC(C)C2)CCCC1 | O=c1[nH]c(C2C=NNC2)cs1 | 193.231 | 51.9454 | -0.1036 | 4 | 2 | 20 | 57.25 |
CC1NC(=S)N(N)C(=C)C(O)C1C | C=C1C(O)C(C)C(C)NC(=S)N1N | false | CC1CC(C)C(C)C(C)C(C)C1C | C=C1CCCNC(=S)N1 | 201.295 | 55.5329 | -0.0506 | 3 | 3 | 28 | 61.52 |
CNC1C(=C)C2=NSC(C)=C2C1=O | C=C1c2nsc(C)c2C(=O)C1NC | false | CCC1C(C)C2CCC(C)C2C1C | C=C1CC(=O)c2csnc21 | 194.259 | 53.0632 | 1.24902 | 4 | 1 | 23 | 41.99 |
CCC1=NSC2=C1C(N)C(O)C2C | CCc1nsc2c1C(N)C(O)C2C | false | CCC1CCC2C(C)C(C)C(C)C12 | c1nsc2c1CCC2 | 198.291 | 52.8422 | 1.1833 | 4 | 2 | 27 | 59.14 |
NC(=N)C(=C(N)CO)S(=O)(=O)C#N | N#CS(=O)(=O)C(C(=N)N)=C(N)CO | false | CCC(C)C(C(C)C)C(C)(C)CC | 204.211 | 44.7461 | -2.01915 | 6 | 4 | 21 | 154.05 | |
NCC(N)C1=CC(N)=C(O)C=C1Cl | NCC(N)c1cc(N)c(O)cc1Cl | false | CCC(C)C1CC(C)C(C)CC1C | c1ccccc1 | 201.657 | 53.512 | 0.5863 | 4 | 4 | 25 | 98.29 |
O=CC1=COCC1NC1=CSN=N1 | O=CC1=COCC1Nc1csnn1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(Nc2csnn2)CO1 | 197.219 | 47.4187 | 0.4316 | 6 | 1 | 20 | 64.11 |
CN(C)S(=O)(=O)C=CC(C=C)C=C | C=CC(C=C)C=CS(=O)(=O)N(C)C | false | CCC(CC)CCC(C)(C)C(C)C | 201.291 | 55.6308 | 1.3797 | 2 | 0 | 28 | 37.38 | |
CN1C(=S)NC(C)(C)C11C=CC=C1 | CN1C(=S)NC(C)(C)C12C=CC=C2 | false | CC1CC(C)(C)C2(CCCC2)C1C | S=C1NCC2(C=CC=C2)N1 | 194.303 | 58.5867 | 1.4497 | 1 | 1 | 27 | 15.27 |
COC1C2N(N=C)C(=S)NC12C=C | C=CC12NC(=S)N(N=C)C1C2OC | false | CCC1C(C)CC2(CC)C(CC)C12 | S=C1NC2CC2N1 | 197.263 | 54.6347 | 0.1141 | 3 | 1 | 24 | 36.86 |
CC1CN2C(CC3=NSN=C23)C1C | CC1CN2c3nsnc3CC2C1C | false | CC1CC2C3CCCC3CC2C1C | C1CC2Cc3nsnc3N2C1 | 195.291 | 53.075 | 1.555 | 4 | 0 | 26 | 29.02 |
CC(CN(NCC#N)C(N)=S)C=C | C=CC(C)CN(NCC#N)C(N)=S | false | CCCCC(CC(C)CC)C(C)C | 198.295 | 56.4681 | 0.38228 | 3 | 2 | 27 | 65.08 | |
CC1(C)CCC=C1OC1=CSC=N1 | CC1(C)CCC=C1Oc1cscn1 | false | CC1(C)CCCC1CC1CCCC1 | C1=C(Oc2cscn2)CCC1 | 195.287 | 53.84 | 3.2258 | 3 | 0 | 26 | 22.12 |
CN1C(C)=C(Cl)C(Cl)=C1C#CC#N | Cc1c(Cl)c(Cl)c(C#CC#N)n1C | false | CCCCC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 213.067 | 52.661 | 2.5154 | 2 | 0 | 19 | 28.72 |
OC1(CCCCC1)S(=O)(=O)C1CC1 | O=S(=O)(C1CC1)C1(O)CCCCC1 | false | CC1(C(C)(C)C2CC2)CCCCC1 | O=S(=O)(C1CCCCC1)C1CC1 | 204.291 | 49.9766 | 1.2163 | 3 | 1 | 29 | 54.37 |
CNC1CC1(C)C=NNC(=S)NC | CNC(=S)NN=CC1(C)CC1NC | false | CCC(C)CCCC1(C)CC1CC | C1CC1 | 200.311 | 58.8571 | 0.0641 | 3 | 3 | 29 | 48.45 |
OCCC1=CCN=CNCS1(=O)=O | O=S1(=O)CNC=NCC=C1CCO | false | CCCC1CCCCCCC1(C)C | O=S1(=O)C=CCN=CNC1 | 204.251 | 50.0673 | -0.7435 | 5 | 2 | 25 | 78.76 |
CC1(O)C(ONC(N)=S)C1(N)C=C | C=CC1(N)C(ONC(N)=S)C1(C)O | false | CCC1(C)C(CCC(C)C)C1(C)C | C1CC1 | 203.267 | 52.5333 | -1.2321 | 4 | 4 | 26 | 93.53 |
NC(=N)C(=C)C1CC2OC2S1(=O)=O | C=C(C(=N)N)C1CC2OC2S1(=O)=O | false | CC(C)C(C)C1CC2CC2C1(C)C | O=S1(=O)CCC2OC21 | 202.235 | 47.0399 | -0.60943 | 4 | 2 | 23 | 96.54 |
CC1OCC2=C(O1)C1=C(OC=C1)S2 | CC1OCc2sc3occc3c2O1 | false | CC1CCC2CC3CCCC3C2C1 | c1cc2c3c(sc2o1)COCO3 | 196.227 | 48.97 | 2.7493 | 4 | 0 | 21 | 31.6 |
NC1=C2NCC=COCCC(S1)=C2 | Nc1sc2cc1NCC=COCC2 | false | CC1CC2CCCCCCCC1C2 | C1=COCCc2cc(cs2)NC1 | 196.275 | 56.0171 | 1.8286 | 4 | 2 | 25 | 47.28 |
ONC(=S)NC1=CCC2(O)CCC12 | ONC(=S)NC1=CCC2(O)CCC12 | true | CCC(C)CC1CCC2(C)CCC12 | C1=CC2CCC2C1 | 200.263 | 51.0297 | 0.2684 | 3 | 4 | 25 | 64.52 |
NC1=NCC(O)CC2CC1S2(=O)=O | NC1=NCC(O)CC2CC1S2(=O)=O | true | CC1CCC(C)C2CC(C1)C2(C)C | O=S1(=O)C2C=NCCCC1C2 | 204.251 | 48.226 | -1.3361 | 5 | 2 | 25 | 92.75 |
CNCC1CCNC(=S)N(O)C1=O | CNCC1CCNC(=S)N(O)C1=O | true | CCCC1CCCC(C)C(C)C1C | O=C1CCCNC(=S)N1 | 203.267 | 51.2669 | -0.682 | 4 | 3 | 26 | 64.6 |
NN=CNC(CCO)C1=CSC=C1 | NN=CNC(CCO)c1ccsc1 | false | CCCCC(CCC)C1CCCC1 | c1ccsc1 | 199.279 | 54.5779 | 0.6632 | 4 | 3 | 26 | 70.64 |
CNN1C(C)CCC=CN(C)C1=S | CNN1C(=S)N(C)C=CCCC1C | false | CCC1C(C)CCCCC(C)C1C | S=C1NC=CCCCN1 | 199.323 | 59.0957 | 1.3355 | 2 | 1 | 30 | 18.51 |
CC1C2CS(=O)(=O)C3CN=CNC123 | CC1C2CS(=O)(=O)C3CN=CNC123 | true | CC1C2CC(C)(C)C3CCCCC123 | O=S1(=O)CC2CC23NC=NCC31 | 200.263 | 49.4545 | -0.5804 | 4 | 1 | 25 | 58.53 |
NC1=C2N=CNCC=CC(S1)=C2N | Nc1sc2c(N)c1N=CNCC=C2 | false | CC1CC2CCCCCCC1C2C | C1=Cc2cc(cs2)N=CNC1 | 194.263 | 58.3325 | 1.1887 | 5 | 3 | 23 | 76.43 |
CC1COC2(CC(N)C2)S(=O)(=O)O1 | CC1COC2(CC(N)C2)S(=O)(=O)O1 | true | CC1CCC2(CC(C)C2)C(C)(C)C1 | O=S1(=O)OCCOC12CCC2 | 207.251 | 45.3592 | -0.4311 | 5 | 1 | 26 | 78.62 |
NCC1COC2=C(CC1O)C=CS2 | NCC1COc2sccc2CC1O | false | CCC1CCC2CCCC2CC1C | c1cc2c(s1)OCCCC2 | 199.275 | 52.0692 | 0.6188 | 4 | 2 | 26 | 55.48 |
CC1=C(C=CC(Cl)=C1C(N)=C)C#C | C#Cc1ccc(Cl)c(C(=C)N)c1C | false | CCC1CCC(C)C(C(C)C)C1C | c1ccccc1 | 191.661 | 57.3454 | 2.55912 | 1 | 1 | 23 | 26.02 |
NC(=O)C1CCC2=C(Cl)C(O)=CN12 | NC(=O)C1CCc2c(Cl)c(O)cn21 | false | CC(C)C1CCC2C(C)C(C)CC12 | c1cc2n(c1)CCC2 | 200.625 | 47.6592 | 0.8197 | 3 | 2 | 22 | 68.25 |
C=C1CC(C#N)C(=O)C2=C1SN=N2 | C=C1CC(C#N)C(=O)c2nnsc21 | false | CCC1CC(C)C2CCCC2C1C | C=C1CCC(=O)c2nnsc21 | 191.215 | 46.9935 | 1.27748 | 5 | 0 | 18 | 66.64 |
CC1C2CN2CC2=C1N=C(S2)C#N | CC1c2nc(C#N)sc2CN2CC12 | false | CCC1CC2CC3CC3C(C)C2C1 | c1nc2c(s1)CN1CC1C2 | 191.259 | 49.442 | 1.31608 | 4 | 0 | 22 | 39.69 |
OCCN1NS(=O)(=O)COC2CC12 | O=S1(=O)COC2CC2N(CCO)N1 | false | CCCC1CC(C)(C)CCC2CC21 | O=S1(=O)COC2CC2NN1 | 208.239 | 43.9923 | -1.7563 | 5 | 2 | 25 | 78.87 |
ClC1=C2CCC2=C(C=C)C(=O)N=C1 | C=Cc1c2c(c(Cl)cnc1=O)CC2 | false | CCC1C(C)CCC(C)C2CCC12 | O=c1cc2c(ccn1)CC2 | 193.633 | 53.016 | 1.8368 | 2 | 0 | 21 | 29.96 |
CC12CNS(=O)(=O)CC1=COCO2 | CC12CNS(=O)(=O)CC1=COCO2 | true | CC1(C)CCC2(C)CCCCC2C1 | O=S1(=O)CC2=COCOC2CN1 | 205.235 | 45.3145 | -0.4337 | 4 | 1 | 24 | 64.63 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.