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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C=C)C(=S)NN=CC1(N)CC1 | C=CN(C)C(=S)NN=CC1(N)CC1 | false | CCC(C)C(C)CCCC1(C)CC1 | C1CC1 | 198.295 | 58.3381 | 0.4133 | 3 | 2 | 27 | 53.65 |
CCC1CC=C(C#N)C2=CSN=C12 | CCC1CC=C(C#N)c2csnc21 | false | CCC1CCC(CC)C2CCCC12 | C1=Cc2csnc2CC1 | 190.271 | 53.353 | 2.94738 | 3 | 0 | 23 | 36.68 |
CCC1CC(N1)C1CCOS1(=O)=O | CCC1CC(C2CCOS2(=O)=O)N1 | false | CCC1CC(C2CCCC2(C)C)C1 | O=S1(=O)OCCC1C1CCN1 | 205.279 | 48.8965 | 0.2456 | 4 | 1 | 28 | 55.4 |
C=CC#CS(=O)(=O)N1C=COC1=O | C=CC#CS(=O)(=O)n1ccoc1=O | false | CCCCC(C)(C)C1CCCC1C | O=c1[nH]cco1 | 199.187 | 45.2588 | -0.2339 | 5 | 0 | 18 | 69.28 |
CC1=NCC2=C(N1)N(SC2=O)C=C | C=Cn1sc(=O)c2c1NC(C)=NC2 | false | CCC1CC(C)C2CCC(C)CC12 | O=c1s[nH]c2c1CN=CN2 | 195.247 | 55.4017 | 1.3542 | 5 | 1 | 22 | 46.39 |
O=C1OCC2=CS(=O)(=O)C=NNC12 | O=C1OCC2=CS(=O)(=O)C=NNC12 | true | CC1CCC2CC(C)(C)CCCC12 | O=C1OCC2=CS(=O)(=O)C=NNC12 | 202.191 | 43.3775 | -1.243 | 6 | 1 | 19 | 84.83 |
CC1=C2CC3(O)CCCC3C2=NS1 | Cc1snc2c1CC1(O)CCCC21 | false | CC1CCC2C1CC1(C)CCCC21 | c1snc2c1CC1CCCC21 | 195.287 | 52.0968 | 2.00622 | 3 | 1 | 26 | 33.12 |
CC1N(CC1=O)NC1=NSC=C1Cl | CC1C(=O)CN1Nc1nscc1Cl | false | CC1CCCC1CC1CC(C)C1C | O=C1CN(Nc2ccsn2)C1 | 217.681 | 51.9217 | 1.3966 | 5 | 1 | 21 | 45.23 |
C=NN1CC2=C(SC(=O)N2)C(=C)C1 | C=NN1CC(=C)c2sc(=O)[nH]c2C1 | false | CCC1CC(C)C2CC(C)CC2C1 | C=C1CNCc2[nH]c(=O)sc21 | 195.247 | 53.9327 | 0.8808 | 4 | 1 | 22 | 48.46 |
CC(C)=CC1(CNC1)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C=C(C)C)CNC1 | false | CCC(C)(C)C1(CC(C)C)CCC1 | C1CNC1 | 201.291 | 54.1485 | 0.8529 | 3 | 1 | 28 | 46.17 |
NC1=CC2=C(CC3=C(O2)N=NS3)N1 | Nc1cc2c([nH]1)Cc1snnc1O2 | false | CC1CC2CC3CCCC3CC2C1 | c1cc2c([nH]1)Cc1snnc1O2 | 194.219 | 47.9941 | 1.1449 | 5 | 2 | 19 | 76.82 |
CC12CC1NC(=S)NC(CO)=CO2 | CC12CC1NC(=S)NC(CO)=CO2 | true | CCC1CCC2(C)CC2CC(C)C1 | S=C1NC=COC2CC2N1 | 200.263 | 51.9332 | -0.1546 | 3 | 3 | 25 | 53.52 |
NC1=C(C=CS1)C1=CCCOC1=C | C=C1OCCC=C1c1ccsc1N | false | CC1CCCCC1C1CCCC1C | C=C1OCCC=C1c1ccsc1 | 193.271 | 56.4174 | 2.6477 | 3 | 1 | 24 | 35.25 |
NS(=O)(=O)C1=C(CON=CC1)C=C | C=CC1=C(S(N)(=O)=O)CC=NOC1 | false | CCC1CCCCCC1C(C)(C)C | C1=CCON=CC1 | 202.235 | 49.3912 | 0.1211 | 4 | 1 | 23 | 81.75 |
N=CNC1C2NCC(=O)S(=O)(=O)C12 | N=CNC1C2NCC(=O)S(=O)(=O)C12 | true | CCCC1C2CCC(C)C(C)(C)C12 | O=C1CNC2CC2S1(=O)=O | 203.223 | 45.2129 | -2.15293 | 5 | 3 | 22 | 99.12 |
CC1CC1C1NCC=NNS1(=O)=O | CC1CC1C1NCC=NNS1(=O)=O | true | CC1CC1C1CCCCCC1(C)C | O=S1(=O)NN=CCNC1C1CC1 | 203.267 | 49.6092 | -0.5231 | 4 | 2 | 26 | 70.56 |
COS(=O)(=O)C1NC11CN2CC1C2 | COS(=O)(=O)C1NC12CN1CC2C1 | false | CCC(C)(C)C1CC12CC1CC2C1 | C1C2CN1CC21CN1 | 204.251 | 45.5135 | -1.4239 | 5 | 1 | 25 | 68.55 |
CNC1=C(NCC2CC2)SC(=O)N1 | CNc1[nH]c(=O)sc1NCC1CC1 | false | CCC1CC(C)CC1CCC1CC1 | O=c1[nH]cc(NCC2CC2)s1 | 199.279 | 55.7001 | 1.3 | 4 | 3 | 26 | 56.92 |
CC1=NN2C(SC=C2C(=O)C#C)=N1 | C#CC(=O)c1csc2nc(C)nn12 | false | CCC(C)C1CCC2CC(C)CC21 | c1nc2sccn2n1 | 191.215 | 48.7645 | 0.91512 | 5 | 0 | 18 | 47.26 |
CNCC=C(C=C(C)C)S(C)(=O)=O | CNCC=C(C=C(C)C)S(C)(=O)=O | true | CCCCC(CC(C)C)C(C)(C)C | 203.307 | 56.2845 | 1.1005 | 3 | 1 | 30 | 46.17 | |
NC1=CC(Cl)=C(CO)N2C=CN=C12 | Nc1cc(Cl)c(CO)n2ccnc12 | false | CCC1C(C)CC(C)C2CCCC12 | c1ccn2ccnc2c1 | 197.625 | 50.5372 | 1.0622 | 4 | 2 | 21 | 63.55 |
NC1=C(C=CNS(=O)(=O)CN1)C#N | N#CC1=C(N)NCS(=O)(=O)NC=C1 | false | CCC1CCCC(C)(C)CCC1C | O=S1(=O)CNC=CC=CN1 | 200.223 | 46.0246 | -1.32592 | 5 | 3 | 21 | 108.01 |
CNCC1(O)C2NS(=O)(=O)C(=C)C12 | C=C1C2C(NS1(=O)=O)C2(O)CNC | false | CCCC1(C)C2CC(C)(C)C(C)C21 | C=C1C2CC2NS1(=O)=O | 204.251 | 47.35 | -1.618 | 4 | 3 | 25 | 78.43 |
O=S1(=O)C=CC2CN2C2CON=C12 | O=S1(=O)C=CC2CN2C2CON=C21 | false | CC1(C)CCC2CC2C2CCCC21 | O=S1(=O)C=CC2CN2C2CON=C21 | 200.219 | 45.7288 | -0.675 | 5 | 0 | 21 | 58.74 |
CNN=C1CN(C=C)C(=S)N2CC12 | C=CN1CC(=NNC)C2CN2C1=S | false | CCCC1CC(CC)C(C)C2CC12 | N=C1CNC(=S)N2CC12 | 196.279 | 56.4897 | -0.01 | 3 | 1 | 25 | 30.64 |
CC12CNC3C(NCC1)C3S2(=O)=O | CC12CCNC3C(NC1)C3S2(=O)=O | false | CC12CCCC3C(CC1)C3C2(C)C | O=S1(=O)C2CCNC3C(NC2)C31 | 202.279 | 49.3112 | -1.1242 | 4 | 2 | 27 | 58.2 |
NC(=S)NN1C2CC3OCC3(O)C12 | NC(=S)NN1C2CC3OCC3(O)C21 | false | CC(C)CC1C2CC3CCC3(C)C12 | C1C2NC2C2COC12 | 201.251 | 48.6429 | -1.679 | 4 | 3 | 24 | 70.52 |
CC(CN)NCC(NC(N)=S)C=C | C=CC(CNC(C)CN)NC(N)=S | false | CCC(C)CCC(CC)CC(C)C | 202.327 | 60.4252 | -0.689 | 3 | 4 | 31 | 76.1 | |
CC1C(NC(=S)NC1=NN)=CC=C | C=CC=C1NC(=S)NC(=NN)C1C | false | CCCC1CC(C)CC(CC)C1C | C=C1CC(=N)NC(=S)N1 | 196.279 | 57.9358 | 0.4423 | 3 | 3 | 25 | 62.44 |
CC(CS(=O)(=O)N1CC1)N(C)C=N | CC(CS(=O)(=O)N1CC1)N(C)C=N | true | CCC(C)C(C)CC(C)(C)C1CC1 | C1CN1 | 205.283 | 51.3685 | -0.44083 | 3 | 1 | 28 | 64.24 |
CC1NS(=O)(=O)N(CC1(C)C)C=N | CC1NS(=O)(=O)N(C=N)CC1(C)C | false | CCC1CC(C)(C)C(C)CC1(C)C | O=S1(=O)NCCCN1 | 205.283 | 50.7882 | 0.15817 | 3 | 2 | 28 | 73.26 |
ClC1=CN=C(C(=O)C=O)C(=N)N=C1 | N=c1ncc(Cl)cnc1C(=O)C=O | false | CCC(C)C1CCC(C)CCC1C | N=c1cncccn1 | 197.581 | 43.2912 | -0.00893 | 5 | 1 | 17 | 83.77 |
COC1CC(N)CS(=O)(=O)OC1=C | C=C1OS(=O)(=O)CC(N)CC1OC | false | CCC1CC(C)CC(C)(C)CC1C | C=C1CCCCS(=O)(=O)O1 | 207.251 | 47.4012 | -0.4075 | 5 | 1 | 26 | 78.62 |
OCC(C#C)N1C=CC(Cl)=C1C=C | C#CC(CO)n1ccc(Cl)c1C=C | false | CCC(CC)C1CCC(C)C1CC | c1cc[nH]c1 | 195.649 | 54.4888 | 1.9511 | 2 | 1 | 23 | 25.16 |
C1C2CC3=C(CC1C=CO2)N=NS3 | C1=CC2Cc3nnsc3CC(C2)O1 | false | C1CC2CC(C1)CC1CCCC1C2 | C1=CC2Cc3nnsc3CC(C2)O1 | 194.259 | 49.437 | 1.5555 | 4 | 0 | 23 | 35.01 |
CC(CNCC=C)C(=O)S(C)(=O)=O | C=CCNCC(C)C(=O)S(C)(=O)=O | false | CCCCCC(C)C(C)C(C)(C)C | 205.279 | 52.0815 | -0.0307 | 4 | 1 | 28 | 63.24 | |
CC1=C(C)C(=O)N(N)S(=O)(=O)CC1 | CC1=C(C)C(=O)N(N)S(=O)(=O)CC1 | true | CC1CCC(C)(C)C(C)C(C)C1C | O=C1C=CCCS(=O)(=O)N1 | 204.251 | 47.8112 | -0.2414 | 4 | 1 | 25 | 80.47 |
CN(C)N(C=O)C=NCS(C)(=O)=O | CN(C)N(C=O)C=NCS(C)(=O)=O | true | CCC(CCCC(C)(C)C)C(C)C | 207.255 | 49.7928 | -1.0482 | 5 | 0 | 26 | 70.05 | |
CN(C)CC1CC2=CC(Cl)=C(N)N12 | CN(C)CC1Cc2cc(Cl)c(N)n21 | false | CC(C)CC1CC2CC(C)C(C)C12 | c1cc2n(c1)CC2 | 199.685 | 55.1494 | 1.3825 | 3 | 1 | 27 | 34.19 |
O=CCN1CC2CN2C=CS1(=O)=O | O=CCN1CC2CN2C=CS1(=O)=O | true | CCCC1CC2CC2CCC1(C)C | O=S1(=O)C=CN2CC2CN1 | 202.235 | 46.1908 | -1.0139 | 4 | 0 | 23 | 57.46 |
OCC=CON1N=CC(Cl)=C1C=C | C=Cc1c(Cl)cnn1OC=CCO | false | CCCCCC1CCC(C)C1CC | c1cn[nH]c1 | 200.625 | 50.1338 | 1.1141 | 4 | 1 | 22 | 47.28 |
CC1(C)NC2=C(OCCN2)S1(=O)=O | CC1(C)NC2=C(OCCN2)S1(=O)=O | true | CC1(C)CC2CCCCC2C1(C)C | O=S1(=O)CNC2=C1OCCN2 | 204.251 | 47.1152 | -0.5131 | 5 | 2 | 25 | 67.43 |
CC1(O)CC(=CS(N)(=O)=O)C2OC12 | CC1(O)CC(=CS(N)(=O)=O)C2OC21 | false | CC(C)(C)CC1CC(C)(C)C2CC12 | C=C1CCC2OC12 | 205.235 | 45.092 | -0.9191 | 4 | 2 | 24 | 92.92 |
CC1NS(=O)(=O)C2N=C(CC12)NN | CC1NS(=O)(=O)C2N=C(NN)CC12 | false | CCC1CC2C(C)CC(C)(C)C2C1 | O=S1(=O)NCC2CC=NC21 | 204.255 | 48.1706 | -1.4843 | 5 | 3 | 25 | 96.58 |
O=S1(=O)CCC2(CN2)C2CC2CO1 | O=S1(=O)CCC2(CN2)C2CC2CO1 | true | CC1(C)CCC2CC2C2(CC1)CC2 | O=S1(=O)CCC2(CN2)C2CC2CO1 | 203.263 | 46.6865 | -0.2854 | 4 | 1 | 26 | 65.31 |
CCC1NN=C(C1C)C1=NC=CS1 | CCC1NN=C(c2nccs2)C1C | false | CCC1CCC(C2CCCC2)C1C | c1csc(C2=NNCC2)n1 | 195.291 | 55.0297 | 1.8651 | 4 | 1 | 26 | 37.28 |
CC(O)CCC1(CN1C)S(C)(=O)=O | CC(O)CCC1(S(C)(=O)=O)CN1C | false | CC(C)CCC1(C(C)(C)C)CC1C | C1CN1 | 207.295 | 51.1196 | -0.1663 | 4 | 1 | 30 | 57.38 |
OC1=C(Cl)C2=C(NC(=C2)C2CC2)S1 | Oc1sc2[nH]c(C3CC3)cc2c1Cl | false | CC1CC2CC(C3CC3)CC2C1C | c1cc2cc(C3CC3)[nH]c2s1 | 213.689 | 54.8255 | 3.4658 | 2 | 2 | 21 | 36.02 |
CC(C(CN)C(O)=O)C1=CSC=C1 | CC(c1ccsc1)C(CN)C(=O)O | false | CCC(C(C)C)C(C)C1CCCC1 | c1ccsc1 | 199.275 | 52.9142 | 1.5111 | 3 | 2 | 26 | 63.32 |
OC1CC2=CN=C(S2)C=CC2CC12 | OC1Cc2cnc(s2)C=CC2CC12 | false | CC1CC2CCC(CCC3CC13)C2 | C1=CC2CC2CCc2cnc1s2 | 193.271 | 52.4558 | 1.7094 | 3 | 1 | 24 | 33.12 |
CC1CC2=C3OC=NC3=CC(Cl)=C12 | CC1Cc2c1c(Cl)cc1ncoc21 | false | CC1CC2CCCC2C2CC(C)C12 | c1nc2ccc3c(c2o1)CC3 | 193.633 | 51.138 | 3.1408 | 2 | 0 | 21 | 26.03 |
COC=CC=CC1=NOC(S1)=NO | COC=CC=Cc1noc(=NO)s1 | false | CCCCCCC1CCC(CC)C1 | N=c1oncs1 | 200.219 | 46.9125 | 1.1993 | 6 | 1 | 21 | 67.85 |
O=CC12CC3CC(C4C3C14)S2(=O)=O | O=CC12CC3CC(C4C3C41)S2(=O)=O | false | CCC12CC3CC(C4C3C41)C2(C)C | O=S1(=O)C2CC3CC1C1C3C12 | 198.243 | 44.6968 | 0.0069 | 3 | 0 | 23 | 51.21 |
CC1C2CC2(O)C(CN)OS1(=O)=O | CC1C2CC2(O)C(CN)OS1(=O)=O | true | CCC1CC(C)(C)C(C)C2CC12C | O=S1(=O)CC2CC2CO1 | 207.251 | 45.366 | -1.1868 | 5 | 2 | 26 | 89.62 |
NC1CNC(=S)N2C3CON=CC123 | NC1CNC(=S)N2C3CON=CC132 | false | CC1CCC(C)C23CCCCC2C13 | S=C1NCCC23C=NOCC2N13 | 198.251 | 51.3781 | -1.3592 | 4 | 2 | 23 | 62.65 |
CC1(COC(=C)C1)N(O)C(=S)NO | C=C1CC(C)(N(O)C(=S)NO)CO1 | false | CCC(C)C(C)C1(C)CCC(C)C1 | C=C1CCCO1 | 204.251 | 49.2597 | 0.634 | 4 | 3 | 25 | 64.96 |
ClC1=CN2C(=C)NC(=N)C2=C1C=O | C=c1[nH]c(=N)c2c(C=O)c(Cl)cn12 | false | CCC1C(C)CC2C(C)CC(C)C12 | C=c1[nH]c(=N)c2cccn12 | 195.609 | 48.7399 | 0.34197 | 3 | 2 | 19 | 61.12 |
ON(CC#CC1CO1)S(=O)(=O)C=C | C=CS(=O)(=O)N(O)CC#CC1CO1 | false | CCC(C)(C)C(C)CCCC1CC1 | C1CO1 | 203.219 | 45.1253 | -0.4469 | 4 | 1 | 22 | 70.14 |
CC=C1OC(C)CON1S(N)(=O)=O | CC=C1OC(C)CON1S(N)(=O)=O | true | CCC1CC(C)CCC1C(C)(C)C | C=C1NOCCO1 | 208.239 | 45.2022 | -0.2965 | 4 | 1 | 25 | 81.86 |
CCS(=O)(=O)C1=C(C=CC1)N=CN | CCS(=O)(=O)C1=C(N=CN)C=CC1 | false | CCCC1CCCC1C(C)(C)CC | C1=CCC=C1 | 200.263 | 52.9232 | 0.5796 | 3 | 1 | 25 | 72.52 |
CC(NCC(C=O)=CN)S(N)(=O)=O | CC(NCC(C=O)=CN)S(N)(=O)=O | true | CCC(CC)CCC(C)C(C)(C)C | 207.255 | 48.9063 | -1.748 | 5 | 3 | 26 | 115.28 | |
CCC1(CC=O)C2CC1S(=O)(=O)N2 | CCC1(CC=O)C2CC1S(=O)(=O)N2 | true | CCCC1(CC)C2CC1C(C)(C)C2 | O=S1(=O)NC2CC1C2 | 203.263 | 47.6535 | 0.0457 | 3 | 1 | 26 | 63.24 |
ON1CC=CC2=NSN=C2CC1=O | O=C1Cc2nsnc2C=CCN1O | false | CC1CCCC2CCCC2CC1C | O=C1Cc2nsnc2C=CCN1 | 197.219 | 46.1465 | 0.3252 | 5 | 1 | 20 | 66.32 |
CC1=CC(CN1C(=S)NO)NC=O | CC1=CC(NC=O)CN1C(=S)NO | false | CCCC1CC(C)C(C(C)CC)C1 | C1=CNCC1 | 201.251 | 50.9709 | -0.4159 | 3 | 3 | 24 | 64.6 |
CN(CC1CCC1)C(=S)N(O)C=C | C=CN(O)C(=S)N(C)CC1CCC1 | false | CCC(C)C(C)C(C)CC1CCC1 | C1CCC1 | 200.307 | 56.3915 | 1.8379 | 2 | 1 | 29 | 26.71 |
CC1(CNC(=S)N(C=O)C1=N)C#N | CC1(C#N)CNC(=S)N(C=O)C1=N | false | CCC1C(C)CCC(C)(CC)C1C | N=C1CCNC(=S)N1 | 196.235 | 49.9504 | -0.15995 | 4 | 2 | 21 | 79.98 |
C1CON=CNC2=CC(CN1)=CS2 | C1=NOCCNCc2csc(c2)N1 | false | C1CCCCC2CCC(CCC1)C2 | C1=NOCCNCc2csc(c2)N1 | 197.263 | 54.0924 | 1.2231 | 5 | 2 | 24 | 45.65 |
CNN=C1N(C=C)N=CC(Cl)=C1Cl | C=Cn1ncc(Cl)c(Cl)c1=NNC | false | CCCC1C(CC)CCC(C)C1C | N=c1cccn[nH]1 | 219.075 | 53.2567 | 1.3255 | 4 | 1 | 21 | 42.21 |
CC(N)CCNC1=C(N)C=C(N)S1 | CC(N)CCNc1sc(N)cc1N | false | CC(C)CCCC1CC(C)CC1C | c1ccsc1 | 200.311 | 59.8999 | 1.0617 | 5 | 4 | 29 | 90.09 |
C(OC1=NNCC=C1)C1=NC=CS1 | C1=CC(OCc2nccs2)=NNC1 | false | C1CCC(CCC2CCCC2)CC1 | C1=CC(OCc2nccs2)=NNC1 | 195.247 | 51.4807 | 1.1326 | 5 | 1 | 22 | 46.51 |
NCC12CC(C1)C=CC1=C2N=CS1 | NCC12CC(C=Cc3scnc31)C2 | false | CCC12CC(CCC3CCCC31)C2 | C1=CC2CC(C2)c2ncsc21 | 192.287 | 54.6044 | 1.7764 | 3 | 1 | 25 | 38.91 |
OC1=CSC=C1C=C(CC=C)C#N | C=CCC(C#N)=Cc1cscc1O | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 191.255 | 54.3878 | 2.93678 | 3 | 1 | 22 | 44.02 |
CCCCN1C(=N)CC=CS1(=O)=O | CCCCN1C(=N)CC=CS1(=O)=O | true | CCCCC1C(C)CCCC1(C)C | N=C1CC=CS(=O)(=O)N1 | 202.279 | 52.0175 | 1.31297 | 3 | 1 | 27 | 61.23 |
CC12CC3CNC(=S)NC=C3C1O2 | CC12CC3CNC(=S)NC=C3C1O2 | true | CC1CCC2CC3(C)CC3C2CC1 | S=C1NC=C2C(CN1)CC1OC21 | 196.275 | 53.2044 | 0.5254 | 2 | 2 | 25 | 36.59 |
C=C1NC(=S)NN1C(=O)C#CC#C | C#CC#CC(=O)N1NC(=S)NC1=C | false | CCCCC(C)C1CC(C)CC1C | C=C1NNC(=S)N1 | 191.215 | 51.4644 | -0.6845 | 2 | 2 | 18 | 44.37 |
CC1C2CNC1C1=CSC=C1C=C2 | CC1C2C=Cc3cscc3C1NC2 | false | CC1C2CCC3CCCC3C1CC2 | C1=CC2CNC(C2)c2cscc21 | 191.299 | 56.7507 | 2.6715 | 2 | 1 | 26 | 12.03 |
CN1C2=CSC=C2N=NC(=O)C1=N | Cn1c(=N)c(=O)nnc2cscc21 | false | CC1CCC2CCCC2C(C)C1C | N=c1[nH]c2cscc2nnc1=O | 194.219 | 48.5107 | -0.13053 | 6 | 1 | 19 | 71.63 |
CCCCS(=O)(=O)C(=C)S(C)(=O)=O | C=C(S(C)(=O)=O)S(=O)(=O)CCCC | false | CCCCC(C)(C)C(C)C(C)(C)C | 226.319 | 52.6786 | 0.7171 | 4 | 0 | 27 | 68.28 | |
OC1CC2OC1(COS2(=O)=O)C#C | C#CC12COS(=O)(=O)C(CC1O)O2 | false | CCC12CCC(C)(C)C(CC1C)C2 | O=S1(=O)OCC2CCC1O2 | 204.203 | 41.9326 | -1.1743 | 5 | 1 | 21 | 72.83 |
ON=C1NN=C(CC2=CC=CS2)N1 | ON=c1[nH]nc(Cc2cccs2)[nH]1 | false | CCC1CCC(CC2CCCC2)C1 | N=c1[nH]nc(Cc2cccs2)[nH]1 | 196.235 | 47.4129 | 0.68 | 4 | 3 | 21 | 77.06 |
CC1CC2=NSC=C2N2CC12C=O | CC1Cc2nscc2N2CC12C=O | false | CCC12CC1C1CCCC1CC2C | c1snc2c1N1CC1CC2 | 194.259 | 51.123 | 1.093 | 4 | 0 | 23 | 32.97 |
NN=CC12CC3OC3C1OS2(=O)=O | NN=CC12CC3OC3C1OS2(=O)=O | true | CCCC12CC3CC3C1CC2(C)C | O=S1(=O)OC2C3OC3CC21 | 204.207 | 42.4812 | -1.4306 | 6 | 1 | 21 | 94.28 |
O=C1C=CC(CNC2CC2)S1(=O)=O | O=C1C=CC(CNC2CC2)S1(=O)=O | true | CC1CCC(CCC2CC2)C1(C)C | O=C1C=CC(CNC2CC2)S1(=O)=O | 201.247 | 47.8795 | -0.3818 | 4 | 1 | 24 | 63.24 |
CN=C1CC(=CC#C)S(=O)(=O)CN1 | C#CC=C1CC(=NC)NCS1(=O)=O | false | CCCC1CC(CC)CCC1(C)C | C=C1CC(=N)NCS1(=O)=O | 198.247 | 51.8145 | -0.1026 | 3 | 1 | 23 | 58.53 |
O=CC1=NNC(C1)C1=CC(=O)SN1 | O=CC1=NNC(c2cc(=O)s[nH]2)C1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1cc(C2CC=NN2)[nH]s1 | 197.219 | 48.9324 | 0.0257 | 5 | 2 | 20 | 74.32 |
CN1OC(C)=NC2=CN=CN2C1=S | CC1=Nc2cncn2C(=S)N(C)O1 | false | CC1CC(C)C(C)C2CCCC2C1 | S=C1NOC=Nc2cncn21 | 196.235 | 51.84 | 0.943 | 5 | 0 | 21 | 42.65 |
O=C1OCCC2NC3=NSN=C3C12 | O=C1OCCC2Nc3nsnc3C12 | false | CC1CCCC2CC3CCCC3C12 | O=C1OCCC2Nc3nsnc3C12 | 197.219 | 45.6367 | 0.3627 | 6 | 1 | 20 | 64.11 |
CCNCCCC=CNC(=S)NO | CCNCCCC=CNC(=S)NO | true | CCCCCCCCCC(C)CC | 203.311 | 57.5736 | 0.7431 | 3 | 4 | 30 | 56.32 | |
CC1=C(Cl)C=NC(=N)N1C=CCO | Cc1c(Cl)cnc(=N)n1C=CCO | false | CCCCC1C(C)CCC(C)C1C | N=c1nccc[nH]1 | 199.641 | 50.2445 | 0.78739 | 4 | 2 | 23 | 61.9 |
OC1CC=CC1NS(=O)(=O)CC#C | C#CCS(=O)(=O)NC1C=CCC1O | false | CCCC(C)(C)CC1CCCC1C | C1=CCCC1 | 201.247 | 49.3073 | -0.7716 | 3 | 2 | 24 | 66.4 |
NN=CC1=CCC2=C(C=CS2)C1O | NN=CC1=CCc2sccc2C1O | false | CCCC1CCC2CCCC2C1C | C1=CCc2sccc2C1 | 194.259 | 53.7452 | 1.2085 | 4 | 2 | 23 | 58.61 |
O=CC1=NNS(=O)(=O)C11CCC1=O | O=CC1=NNS(=O)(=O)C12CCC2=O | false | CCC1CCC(C)(C)C12CCC2C | O=C1CCC12C=NNS2(=O)=O | 202.191 | 42.5265 | -1.424 | 5 | 1 | 19 | 92.67 |
CC=CCCC#CC1=CSC(N)=N1 | CC=CCCC#Cc1csc(N)n1 | false | CCCCCCCC1CCC(C)C1 | c1cscn1 | 192.287 | 57.4524 | 2.4331 | 3 | 1 | 25 | 38.91 |
CCNN=CC(CC)C1=NSC=N1 | CCNN=CC(CC)c1ncsn1 | false | CCCCCC(CC)C1CCCC1 | c1ncsn1 | 198.295 | 55.1097 | 1.627 | 5 | 1 | 27 | 50.17 |
COCC1C(C)=C(C)N(C)S1(=O)=O | COCC1C(C)=C(C)N(C)S1(=O)=O | true | CCCC1C(C)C(C)C(C)C1(C)C | O=S1(=O)CC=CN1 | 205.279 | 50.7208 | 0.5705 | 3 | 0 | 28 | 46.61 |
OCC1CCC=C1C(O)S(O)(=O)=O | O=S(=O)(O)C(O)C1=CCCC1CO | false | CCC1CCCC1C(C)C(C)(C)C | C1=CCCC1 | 208.235 | 45.4482 | -0.4787 | 4 | 3 | 25 | 94.83 |
CN1C2CC1CC(=CC2)S(N)(=O)=O | CN1C2CC=C(S(N)(=O)=O)CC1C2 | false | CC1C2CCC(C(C)(C)C)CC1C2 | C1=CCC2CC(C1)N2 | 202.279 | 50.3802 | 0.0253 | 3 | 1 | 27 | 63.4 |
O=C1OC2=CSC=C2C11CON=C1 | O=C1Oc2cscc2C12C=NOC2 | false | CC1CC2CCCC2C12CCCC2 | O=C1Oc2cscc2C12C=NOC2 | 195.199 | 46.076 | 0.9209 | 5 | 0 | 18 | 47.89 |
NC1=NSC(CNCC=O)=C1C#N | N#Cc1c(N)nsc1CNCC=O | false | CCCCCC1CCC(C)C1CC | c1cnsc1 | 196.235 | 49.0121 | -0.11452 | 6 | 2 | 21 | 91.8 |
CCNN1CC(C)CC(N)S1(=O)=O | CCNN1CC(C)CC(N)S1(=O)=O | true | CCCC1CC(C)CC(C)C1(C)C | O=S1(=O)CCCCN1 | 207.299 | 51.0589 | -0.5327 | 4 | 2 | 30 | 75.43 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.