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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)C=CN2C=NN=C12 | O=S1(=O)C=Cn2cnnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cn2cnnc21 | 157.154 | 32.5378 | -0.5064 | 5 | 0 | 13 | 64.85 |
CC=NNS(=O)(=O)C(C)C | CC=NNS(=O)(=O)C(C)C | true | CCCCC(C)(C)C(C)C | 164.23 | 41.3575 | 0.3199 | 3 | 1 | 22 | 58.53 | |
CC1=C(SC(S1)=NN)C=C | C=Cc1sc(=NN)sc1C | false | CCC1CC(C)C(CC)C1 | N=c1sccs1 | 172.278 | 46.7744 | 1.53542 | 4 | 1 | 18 | 38.38 |
CC(O)CCC1=NN=CS1 | CC(O)CCc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 158.226 | 39.9108 | 0.8515 | 4 | 1 | 20 | 46.01 |
NC1CC2=C(N=CS2)C1N | NC1Cc2scnc2C1N | false | CC1CC2CCCC2C1C | c1nc2c(s1)CCC2 | 155.226 | 40.7218 | 0.0263 | 4 | 2 | 19 | 64.93 |
CNCS(=O)(=O)C(=O)NC | CNCS(=O)(=O)C(=O)NC | true | CCCC(C)(C)C(C)CC | 166.202 | 37.3022 | -1.0825 | 4 | 2 | 20 | 75.27 | |
CCC1=C(Cl)C=NN1NC | CCc1c(Cl)cnn1NC | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 159.62 | 41.8997 | 1.2722 | 3 | 1 | 20 | 29.85 |
CCS(=O)(=O)C(OC)C#N | CCS(=O)(=O)C(C#N)OC | false | CCC(CC)C(C)(C)CC | 163.198 | 35.8708 | -0.08282 | 4 | 0 | 19 | 67.16 | |
CCNC1=NS(=O)(=O)CN1 | CCNC1=NS(=O)(=O)CN1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CNC=N1 | 163.202 | 38.0342 | -1.1576 | 4 | 2 | 19 | 70.56 |
OC1=CC(Cl)=C2OCCN12 | Oc1cc(Cl)c2n1CCO2 | false | CC1CC(C)C2CCCC12 | c1cc2n(c1)CCO2 | 159.572 | 36.6018 | 1.2395 | 3 | 1 | 16 | 34.39 |
NC1=C2C(=O)C=NC2=CS1 | Nc1scc2c1C(=O)C=N2 | false | CC1CCC2CCC(C)C12 | O=C1C=Nc2cscc21 | 152.178 | 41.2139 | 1.2289 | 4 | 1 | 14 | 55.45 |
N=CN=C1NCCS1(=O)=O | N=CN=C1NCCS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1NCCS1(=O)=O | 161.186 | 38.0082 | -1.03253 | 3 | 2 | 17 | 82.38 |
NC1=NSC2=C1CCNC2 | Nc1nsc2c1CCNC2 | false | CC1CCC2CCCCC12 | c1nsc2c1CCNC2 | 155.226 | 41.9371 | 0.371 | 4 | 2 | 19 | 50.94 |
O=S1(=O)CCC=COC=C1 | O=S1(=O)C=COC=CCC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=COC=CCC1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CS(=O)(=O)CCOC1CC1 | CS(=O)(=O)CCOC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 43.37 |
CS(=O)(=O)C(C#N)N1CC1 | CS(=O)(=O)C(C#N)N1CC1 | true | CCC(C1CC1)C(C)(C)C | C1CN1 | 160.198 | 35.8178 | -0.80372 | 4 | 0 | 18 | 60.94 |
C1CC2C1CC1=C2N=CS1 | c1nc2c(s1)CC1CCC21 | false | C1CC2CC3CCC3C2C1 | c1nc2c(s1)CC1CCC21 | 151.234 | 41.283 | 2.1928 | 2 | 0 | 19 | 12.89 |
N#CC1=CN2SN=CC2=N1 | N#Cc1cn2sncc2n1 | false | CCC1CC2CCCC2C1 | c1cn2sncc2n1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
C=C1NC(=S)NC11CCC1 | C=C1NC(=S)NC12CCC2 | false | CC1CC(C)C2(CCC2)C1 | C=C1NC(=S)NC12CCC2 | 154.238 | 44.5914 | 0.9005 | 1 | 2 | 20 | 24.06 |
OC1C=CC2OC1S2(=O)=O | O=S1(=O)C2C=CC(O)C1O2 | false | CC1CCC2CC1C2(C)C | O=S1(=O)C2C=CCC1O2 | 162.166 | 32.7276 | -0.9857 | 4 | 1 | 16 | 63.6 |
CCC1=C(C)NC(S1)=NN | CCc1sc(=NN)[nH]c1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 157.242 | 42.5351 | 0.72142 | 3 | 2 | 21 | 54.17 |
CC1=C2CC=NN2SC1=O | Cc1c2n(sc1=O)N=CC2 | false | CC1CC2CCCC2C1C | O=c1cc2n(s1)N=CC2 | 154.194 | 40.91 | 0.60822 | 4 | 0 | 16 | 34.36 |
CC1=C(O)SC2=C1NC=C2 | Cc1c(O)sc2cc[nH]c12 | false | CC1CC2CCCC2C1C | c1cc2sccc2[nH]1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
CC(C)(C)C1=C(N)SC=C1 | CC(C)(C)c1ccsc1N | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 155.266 | 47.4314 | 2.6278 | 2 | 1 | 23 | 26.02 |
COC1=CC(CC#C)=CS1 | C#CCc1csc(OC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 43.408 | 1.9324 | 2 | 0 | 18 | 9.23 |
NC=C1CC=COS1(=O)=O | NC=C1CC=COS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1CC=COS1(=O)=O | 161.182 | 36.0322 | 0.0503 | 4 | 1 | 17 | 69.39 |
COC1=NSN=C1C=CC | CC=Cc1nsnc1OC | false | CCCC1CCCC1CC | c1cnsn1 | 156.21 | 41.169 | 1.5798 | 4 | 0 | 18 | 35.01 |
CCCCOCS(C)(=O)=O | CCCCOCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 166.242 | 40.5708 | 0.8052 | 3 | 0 | 24 | 43.37 | |
CC#CC=CC1=NSN=C1 | CC#CC=Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
CCC1CC(=O)CS1(=O)=O | CCC1CC(=O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1CCS(=O)(=O)C1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
CC(O)C1=C(C)C(=O)SN1 | Cc1c(C(C)O)[nH]sc1=O | false | CC(C)C1CCC(C)C1C | O=c1cc[nH]s1 | 159.21 | 40.3105 | 0.79812 | 3 | 2 | 19 | 53.09 |
O1C=NOC1C1=CSC=C1 | C1=NOC(c2ccsc2)O1 | false | C1CCC(C2CCCC2)C1 | C1=NOC(c2ccsc2)O1 | 155.178 | 37.722 | 1.7368 | 4 | 0 | 15 | 30.82 |
NCC1=NC2=C(OCC2)S1 | NCc1nc2c(s1)OCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)OCC2 | 156.21 | 39.2044 | 0.5367 | 4 | 1 | 18 | 48.14 |
C#CC1=NSC(=N1)N1CC1 | C#Cc1nsc(N2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1nsc(N2CC2)n1 | 151.194 | 40.057 | 0.3394 | 4 | 0 | 15 | 28.79 |
CC(C)CNC1=NC=NS1 | CC(C)CNc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 157.242 | 43.2367 | 1.606 | 4 | 1 | 21 | 37.81 |
NCC1=CC=C(S1)C1CN1 | NCc1ccc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)c1 | 154.238 | 42.9541 | 0.8511 | 3 | 2 | 20 | 47.96 |
NC1CN2C1=CSC2=NO | NC1Cn2c1csc2=NO | false | CCC1CCC2C(C)CC12 | N=c1scc2n1CC2 | 157.198 | 36.5869 | -0.1471 | 5 | 2 | 17 | 63.54 |
NC1=NSC2=C1CC=CO2 | Nc1nsc2c1CC=CO2 | false | CC1CCC2CCCCC12 | C1=COc2sncc2C1 | 154.194 | 39.9984 | 1.1739 | 4 | 1 | 16 | 48.14 |
CN(C)CC1=NC=C(O)S1 | CN(C)Cc1ncc(O)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 158.226 | 41.1698 | 0.9103 | 4 | 1 | 20 | 36.36 |
CCN1SC(=O)C(=C1)C#C | C#Cc1cn(CC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 153.206 | 42.188 | 0.911 | 3 | 0 | 17 | 22 |
CC(=O)N(N)C1=CSN=C1 | CC(=O)N(N)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.198 | 39.4614 | 0.3697 | 4 | 1 | 17 | 59.22 |
CN1C(=O)CC=NNC1=S | CN1C(=O)CC=NNC1=S | true | CC1CCCCC(C)C1C | O=C1CC=NNC(=S)N1 | 157.198 | 41.6127 | -0.2912 | 3 | 1 | 17 | 44.7 |
CC(=C)CC1CCS1(=O)=O | C=C(C)CC1CCS1(=O)=O | false | CC(C)CC1CCC1(C)C | O=S1(=O)CCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
O=CC1=C2CNNC2=NS1 | O=Cc1snc2c1CNN2 | false | CCC1CCC2CCCC12 | c1snc2c1CNN2 | 155.182 | 37.9639 | 0.3857 | 5 | 2 | 15 | 54.02 |
COC(=C)C1=CN=C(C)S1 | C=C(OC)c1cnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.222 | 42.894 | 2.06862 | 3 | 0 | 19 | 22.12 |
C=C1C=CC2CS(=O)(=O)N12 | C=C1C=CC2CS(=O)(=O)N12 | true | CC1CCC2CC(C)(C)C12 | C=C1C=CC2CS(=O)(=O)N12 | 157.194 | 37.6938 | 0.0839 | 2 | 0 | 17 | 37.38 |
CC1(C)CCC=CS1(=O)=O | CC1(C)CCC=CS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)C=CCCC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
NC=C(CC#N)S(N)(=O)=O | N#CCC(=CN)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.186 | 35.6076 | -1.01132 | 4 | 2 | 17 | 109.97 | |
NS(=O)(=O)OCC=CC#C | C#CC=CCOS(N)(=O)=O | false | CCCCCCC(C)(C)C | 161.182 | 37.0322 | -0.6041 | 3 | 1 | 17 | 69.39 | |
CN=C1C(C)=CNC=C1Cl | CN=c1c(C)c[nH]cc1Cl | false | CCC1C(C)CCCC1C | N=c1cc[nH]cc1 | 156.616 | 42.0267 | 1.50702 | 1 | 1 | 19 | 28.15 |
CCCC1=CSN=C1OC | CCCc1csnc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 157.238 | 42.661 | 2.1042 | 3 | 0 | 21 | 22.12 |
NC1COC2=C1NC(=N)S2 | N=c1[nH]c2c(s1)OCC2N | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)OCC2 | 157.198 | 36.9478 | -0.05213 | 4 | 3 | 17 | 74.89 |
C=CC1CCC2=C1SN=C2 | C=CC1CCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCC2 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
C=C1CNCC2=NSN=C12 | C=C1CNCc2nsnc21 | false | CC1CCCC2CCCC12 | C=C1CNCc2nsnc21 | 153.21 | 40.6497 | 0.6545 | 4 | 1 | 17 | 37.81 |
CC1=CCN=CNS1(=O)=O | CC1=CCN=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCN=CN1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CC(C)(CO)S(=O)(=O)CO | CC(C)(CO)S(=O)(=O)CO | true | CCC(C)(C)C(C)(C)CC | 168.214 | 37.1704 | -0.8781 | 4 | 2 | 22 | 74.6 | |
COC1CC1C1=NC=CS1 | COC1CC1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CC2)n1 | 155.222 | 40.269 | 1.6454 | 3 | 0 | 19 | 22.12 |
CN=C1NNS(=O)(=O)C1=C | C=C1C(=NC)NNS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C(=N)NNS1(=O)=O | 161.186 | 37.6902 | -1.034 | 3 | 2 | 17 | 70.56 |
OCC1=C2CCC2=C(O)S1 | OCc1sc(O)c2c1CC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CC2 | 156.206 | 39.3146 | 1.0446 | 3 | 2 | 18 | 40.46 |
C(CC1=CSC=C1)C1CC1 | c1cc(CCC2CC2)cs1 | false | C1CCC(CCC2CC2)C1 | c1cc(CCC2CC2)cs1 | 152.262 | 45.364 | 3.0907 | 1 | 0 | 22 | 0 |
CCOC1=NN(C)C(=N)S1 | CCOc1nn(C)c(=N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ncs1 | 159.214 | 38.1087 | 0.35977 | 5 | 1 | 19 | 50.9 |
CC1=CC2=C(CC1)C=CS2 | CC1=Cc2sccc2CC1 | false | CC1CCC2CCCC2C1 | C1=Cc2sccc2CC1 | 150.246 | 46.291 | 3.0976 | 1 | 0 | 20 | 0 |
CC(OS(=O)(=O)CO)C=C | C=CC(C)OS(=O)(=O)CO | false | CCC(C)CC(C)(C)CC | 166.198 | 36.7496 | -0.1429 | 4 | 1 | 20 | 63.6 | |
O=S1(=O)C=CCCC11CO1 | O=S1(=O)C=CCCC12CO2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)C=CCCC12CO2 | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 46.67 |
CNC1=NN2C=CSC2=C1 | CNc1cc2sccn2n1 | false | CCC1CC2CCCC2C1 | c1cc2sccn2n1 | 153.21 | 42.6157 | 1.4375 | 4 | 1 | 17 | 29.33 |
CNC(=S)NC(C#C)C#C | C#CC(C#C)NC(=S)NC | false | CCC(C)CC(CC)CC | 152.222 | 46.2474 | -0.2847 | 1 | 2 | 18 | 24.06 | |
NCC1=C(Cl)C(=O)OC=C1 | NCc1ccoc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cccco1 | 159.572 | 37.8794 | 0.7519 | 3 | 1 | 16 | 56.23 |
CNNC1=NSC=C1C=C | C=Cc1csnc1NNC | false | CCCC1CCCC1CC | c1cnsc1 | 155.226 | 44.8874 | 1.3324 | 4 | 2 | 19 | 36.95 |
N=C1SC=C2CC(C#C)N12 | C#CC1Cc2csc(=N)n21 | false | CCC1CC2CCC(C)C12 | N=c1scc2n1CC2 | 150.206 | 39.7377 | 0.75947 | 3 | 1 | 16 | 28.78 |
ClC1=CC=C(CC=O)N=C1 | O=CCc1ccc(Cl)cn1 | false | CCCC1CCC(C)CC1 | c1ccncc1 | 155.584 | 39.015 | 1.4764 | 2 | 0 | 16 | 29.96 |
CCC1(C)CCS(=O)(=O)O1 | CCC1(C)CCS(=O)(=O)O1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
CS(=O)(=O)C1=CCC2CC12 | CS(=O)(=O)C1=CCC2CC12 | true | CC(C)(C)C1CCC2CC21 | C1=CC2CC2C1 | 158.222 | 39.1408 | 0.9547 | 2 | 0 | 20 | 34.14 |
CC(C#N)C1=NC(N)=CS1 | CC(C#N)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.21 | 40.5544 | 1.35238 | 4 | 1 | 17 | 62.7 |
CN(C=CS(O)(=O)=O)N=C | C=NN(C)C=CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 164.186 | 38.0006 | -0.1072 | 4 | 1 | 18 | 69.97 | |
CC(CC1=NN=CS1)C=C | C=CC(C)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 154.238 | 42.974 | 1.9027 | 3 | 0 | 20 | 25.78 |
CC1CC(O)C2=C1N=NS2 | CC1CC(O)c2snnc21 | false | CC1CC(C)C2CCCC12 | C1Cc2nnsc2C1 | 156.21 | 37.9008 | 1.0787 | 4 | 1 | 18 | 46.01 |
CNCC1=CC=C(S1)C#C | C#Cc1ccc(CNC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.234 | 45.0177 | 1.4488 | 2 | 1 | 19 | 12.03 |
CN(C)C1=CSC(=N1)C#C | C#Cc1nc(N(C)C)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 152.222 | 44.376 | 1.1904 | 3 | 0 | 18 | 16.13 |
CC1=C(OC=C1Cl)[N+]([O-])=O | Cc1c(Cl)coc1[N+](=O)[O-] | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 161.544 | 35.1094 | 2.14962 | 3 | 0 | 14 | 56.28 |
CC1(OCC1N)S(N)(=O)=O | CC1(S(N)(=O)=O)OCC1N | false | CC1CCC1(C)C(C)(C)C | C1COC1 | 166.202 | 35.4396 | -1.6514 | 4 | 2 | 20 | 95.41 |
CCC(C=O)S(=O)(=O)OC | CCC(C=O)S(=O)(=O)OC | true | CCC(CC)C(C)(C)CC | 166.198 | 36.0718 | -0.0599 | 4 | 0 | 20 | 60.44 | |
C=CS(=O)(=O)C#CCC=O | C=CS(=O)(=O)C#CCC=O | true | CCCCCC(C)(C)CC | 158.178 | 37.5738 | 0.0946 | 3 | 0 | 16 | 51.21 | |
CCCN1C(=N)CNC1=S | CCCN1C(=N)CNC1=S | true | CCCC1C(C)CCC1C | N=C1CNC(=S)N1 | 157.242 | 45.3244 | 0.56377 | 2 | 2 | 21 | 39.12 |
CN(C)C1=CC(C)=C(C)S1 | Cc1cc(N(C)C)sc1C | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 155.266 | 48.12 | 2.43094 | 2 | 0 | 23 | 3.24 |
C#CC1C=CC2=C1N=NS2 | C#CC1C=Cc2snnc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 148.19 | 40.517 | 1.2817 | 3 | 0 | 14 | 25.78 |
CNC(=S)N1CC(=C)CN1 | C=C1CNN(C(=S)NC)C1 | false | CCC(C)C1CCC(C)C1 | C=C1CNNC1 | 157.242 | 45.5064 | -0.1329 | 2 | 2 | 21 | 27.3 |
NC(=S)NOCC#CC#C | C#CC#CCONC(N)=S | false | CCCCCCCC(C)C | 154.194 | 42.4821 | -0.6122 | 2 | 2 | 16 | 47.28 | |
COC=CCS(=O)(=O)C#N | COC=CCS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 | |
CN(C)C1=CSC(O1)=NN | CN(C)c1csc(=NN)o1 | false | CCC1CCC(C(C)C)C1 | N=c1occs1 | 159.214 | 40.6624 | 0.1815 | 5 | 1 | 19 | 54.76 |
O=S1(=O)CNC2CCOC12 | O=S1(=O)CNC2CCOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNC2CCOC21 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CN(C)C1=C(C)NC(=O)S1 | Cc1[nH]c(=O)sc1N(C)C | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 158.226 | 44.0037 | 0.81082 | 3 | 1 | 20 | 36.1 |
CCCCN1SC(=O)N=N1 | CCCCn1nnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nn[nH]s1 | 159.214 | 39.077 | 0.4999 | 5 | 0 | 19 | 47.78 |
C=C1CCCS(=O)(=O)CC1 | C=C1CCCS(=O)(=O)CC1 | true | CC1CCCC(C)(C)CC1 | C=C1CCCS(=O)(=O)CC1 | 160.238 | 41.6448 | 1.1413 | 2 | 0 | 22 | 34.14 |
NC1=C(SC=C1)C(=N)NO | N=C(NO)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.198 | 40.4823 | 0.63447 | 4 | 4 | 17 | 82.13 |
O=CC1CC2=C(O1)N=CS2 | O=CC1Cc2scnc2O1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCO2 | 155.178 | 36.298 | 0.6455 | 4 | 0 | 15 | 39.19 |
C=CC1=C(NC=N)SC=C1 | C=Cc1ccsc1NC=N | false | CCCC1CCCC1CC | c1ccsc1 | 152.222 | 46.8164 | 2.41007 | 2 | 2 | 18 | 35.88 |
C=COC1=CC(=NS1)C#C | C#Cc1cc(OC=C)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 151.19 | 40.874 | 1.6467 | 3 | 0 | 15 | 22.12 |
COCC1=NSN(C)C1=N | COCc1nsn(C)c1=N | false | CCCC1CCC(C)C1C | N=c1cns[nH]1 | 159.214 | 37.6527 | 0.10747 | 5 | 1 | 19 | 50.9 |
NC(=S)N1C2CC2OC1=N | N=C1OC2CC2N1C(N)=S | false | CC(C)C1C(C)CC2CC21 | N=C1NC2CC2O1 | 157.198 | 39.6291 | -0.36213 | 3 | 2 | 17 | 62.34 |
CCC(=N)N1CS(=O)(=O)C1 | CCC(=N)N1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 162.214 | 38.5105 | 0.01907 | 3 | 1 | 20 | 61.23 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.