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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCS(=O)(=O)N=C1CCCN1O | CCCS(=O)(=O)N=C1CCCN1O | true | CCCC(C)(C)CC1CCCC1C | N=C1CCCN1 | 206.267 | 49.2393 | 0.6097 | 3 | 1 | 27 | 69.97 |
CC(NC=CC=O)C1=CSC(=N)N1 | CC(NC=CC=O)c1csc(=N)[nH]1 | false | CCCCCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 197.263 | 51.2791 | 0.91887 | 4 | 3 | 24 | 68.74 |
NCCCN1CCNC=CS1(=O)=O | NCCCN1CCNC=CS1(=O)=O | true | CCCCC1CCCCCC1(C)C | O=S1(=O)C=CNCCN1 | 205.283 | 51.3069 | -0.9586 | 4 | 2 | 28 | 75.43 |
CN1C(=O)OC(N)=C1CS(N)(=O)=O | Cn1c(CS(N)(=O)=O)c(N)oc1=O | false | CC1CC(C)C(CC(C)(C)C)C1C | O=c1[nH]cco1 | 207.211 | 45.1726 | -1.651 | 6 | 2 | 22 | 121.32 |
CC(N(C=C)C(=S)N1CC1)C(O)=O | C=CN(C(=S)N1CC1)C(C)C(=O)O | false | CCC(C(C)C(C)C)C(C)C1CC1 | C1CN1 | 200.263 | 53.3048 | 0.5055 | 2 | 1 | 25 | 43.55 |
NC(=S)N1C=CC(=O)NC2C(O)C12 | NC(=S)N1C=CC(=O)NC2C(O)C21 | false | CC1CCC(C(C)C)C2C(C)C2C1 | O=C1C=CNC2CC2N1 | 199.235 | 49.4899 | -1.7128 | 3 | 3 | 22 | 78.59 |
OC1C2CC(C1NC=O)S(=O)(=O)C2 | O=CNC1C(O)C2CC1S(=O)(=O)C2 | false | CCCC1C(C)C2CC1C(C)(C)C2 | O=S1(=O)CC2CCC1C2 | 205.235 | 44.6763 | -1.7212 | 4 | 2 | 24 | 83.47 |
CC1(O)C2NC(=S)N(CC12C)C=C | C=CN1CC2(C)C(NC1=S)C2(C)O | false | CCC1CC2(C)C(CC1C)C2(C)C | S=C1NCC2CC2N1 | 198.291 | 55.1555 | 0.4595 | 2 | 2 | 27 | 35.5 |
CN1CCCC1CC1=NC=C(N)S1 | CN1CCCC1Cc1ncc(N)s1 | false | CC1CCC(CC2CCCC2C)C1 | c1csc(CC2CCCN2)n1 | 197.307 | 55.8824 | 1.362 | 4 | 1 | 28 | 42.15 |
CNC(=S)N(N)CC1CN1CC=C | C=CCN1CC1CN(N)C(=S)NC | false | CCCC1CC1CC(C)C(C)CC | C1CN1 | 200.311 | 58.1091 | -0.4634 | 3 | 2 | 29 | 44.3 |
CC1CC(C)C1(CO)C1=NSN=C1 | CC1CC(C)C1(CO)c1cnsn1 | false | CCC1(C2CCCC2)C(C)CC1C | c1nsnc1C1CCC1 | 198.291 | 51.6178 | 1.4441 | 4 | 1 | 27 | 46.01 |
NC1=C2C=C3C=COC3=CC2=CS1 | Nc1scc2cc3occc3cc12 | false | CC1CCC2CC3CCCC3CC12 | c1cc2cc3cscc3cc2o1 | 189.239 | 56.0094 | 3.2297 | 3 | 1 | 20 | 39.16 |
CC1CC2=CSN=C2S(=O)(=O)C1O | CC1Cc2csnc2S(=O)(=O)C1O | false | CC1CC2CCCC2C(C)(C)C1C | O=S1(=O)CCCc2csnc21 | 219.287 | 48.1746 | 0.4274 | 5 | 1 | 22 | 67.26 |
CCNN1N=CC2=C1SC(=C2)C#C | C#Cc1cc2cnn(NCC)c2s1 | false | CCCC1CCC2CC(CC)CC12 | c1cc2cn[nH]c2s1 | 191.259 | 55.4467 | 1.6425 | 4 | 1 | 22 | 29.85 |
CNC(=S)NC=C1CC=C(CN)O1 | CNC(=S)NC=C1CC=C(CN)O1 | true | CCC(C)CCC1CCC(CC)C1 | C=C1CC=CO1 | 199.279 | 55.7158 | 0.1846 | 3 | 3 | 26 | 59.31 |
CC1(N)CNC2C(N)S(=O)(=O)OC12 | CC1(N)CNC2C1OS(=O)(=O)C2N | false | CC1C2CCC(C)(C)C2CC1(C)C | O=S1(=O)CC2NCCC2O1 | 207.255 | 46.1513 | -2.311 | 6 | 3 | 26 | 107.44 |
O=C1NC2C1OCC2S(=O)(=O)C#C | C#CS(=O)(=O)C1COC2C(=O)NC21 | false | CCC(C)(C)C1CCC2C(C)CC21 | O=C1NC2CCOC12 | 201.203 | 43.2115 | -1.7423 | 4 | 1 | 20 | 72.47 |
CC12CON=C1CCC2S(C)(=O)=O | CC12CON=C1CCC2S(C)(=O)=O | true | CC(C)(C)C1CCC2CCCC21C | C1CC2=NOCC2C1 | 203.263 | 49.3598 | 0.5859 | 4 | 0 | 26 | 55.73 |
O=C1C#CC2CC(C2)C#CS1(=O)=O | O=C1C#CC2CC(C#CS1(=O)=O)C2 | false | CC1CCC2CC(CCC1(C)C)C2 | O=C1C#CC2CC(C#CS1(=O)=O)C2 | 194.211 | 45.6928 | -0.0681 | 3 | 0 | 19 | 51.21 |
CC1(C#N)C(N1N=C)S(=O)(=O)C=C | C=CS(=O)(=O)C1N(N=C)C1(C)C#N | false | CCC1C(C(C)(C)CC)C1(C)CC | C1CN1 | 199.235 | 48.3108 | 0.08428 | 5 | 0 | 22 | 73.3 |
CCC1CNC1CNC(=S)N(C)C | CCC1CNC1CNC(=S)N(C)C | true | CCC1CCC1CCC(C)C(C)C | C1CNC1 | 201.339 | 59.8594 | 0.4205 | 2 | 2 | 32 | 27.3 |
NC(=S)NC1CC(=C)CC2CCC12 | C=C1CC2CCC2C(NC(N)=S)C1 | false | CC(C)CC1CC(C)CC2CCC21 | C=C1CCC2CCC2C1 | 196.319 | 58.2971 | 1.5644 | 1 | 2 | 29 | 38.05 |
CCN1C(C=NNC)C(=C)NC1=S | C=C1NC(=S)N(CC)C1C=NNC | false | CCCCC1C(C)CC(C)C1CC | C=C1CNC(=S)N1 | 198.295 | 58.5934 | 0.2839 | 3 | 2 | 27 | 39.66 |
CC(C=O)(C(=C)C=NO)S(C)(=O)=O | C=C(C=NO)C(C)(C=O)S(C)(=O)=O | false | CCCC(C)C(C)(CC)C(C)(C)C | 205.235 | 48.7313 | 0.0048 | 5 | 1 | 24 | 83.8 | |
CCCC1=CN(C(=C)C#C)C(=N)S1 | C#CC(=C)n1cc(CCC)sc1=N | false | CCCC1CC(C)C(C(C)CC)C1 | N=c1[nH]ccs1 | 192.287 | 56.3217 | 2.08547 | 3 | 1 | 25 | 28.78 |
C=C(CN1SC(C=O)=NC1=O)C#N | C=C(C#N)Cn1sc(C=O)nc1=O | false | CCC(C)CC1CC(CC)CC1C | O=c1ncs[nH]1 | 195.203 | 46.5145 | 0.19708 | 6 | 0 | 18 | 75.75 |
CCC(C#CC1=NC=NS1)C(C)C | CCC(C#Cc1ncns1)C(C)C | false | CCC(CCC1CCCC1)C(C)C | c1ncsn1 | 194.303 | 55.406 | 2.5718 | 3 | 0 | 27 | 25.78 |
NC(=S)N(C=C)C1C(O)C1OC=C | C=COC1C(O)C1N(C=C)C(N)=S | false | CCCC1C(C)C1C(CC)C(C)C | C1CC1 | 200.263 | 53.6862 | -0.0527 | 3 | 2 | 25 | 58.72 |
CC1=CCC2=CSC(NC(N)=O)=C12 | CC1=CCc2csc(NC(N)=O)c21 | false | CC(C)CC1CCC2CCC(C)C21 | C1=Cc2cscc2C1 | 194.259 | 54.8801 | 2.1981 | 2 | 2 | 23 | 55.12 |
C=NNC12CC(OC1)(C#C)S2(=O)=O | C#CC12CC(NN=C)(CO1)S2(=O)=O | false | CCCC12CCC(CC)(C1)C2(C)C | O=S1(=O)C2COC1C2 | 200.219 | 46.4685 | -0.9339 | 5 | 1 | 21 | 67.76 |
CCN1CCC(=O)C(=C)N(C)C1=S | C=C1C(=O)CCN(CC)C(=S)N1C | false | CCC1CCC(C)C(C)C(C)C1C | C=C1NC(=S)NCCC1=O | 198.291 | 56.372 | 1.0115 | 2 | 0 | 27 | 23.55 |
NC1C=COS(=O)(=O)CNCC1O | NC1C=COS(=O)(=O)CNCC1O | true | CC1CCCC(C)(C)CCCC1C | O=S1(=O)CNCCCC=CO1 | 208.239 | 45.9967 | -1.9046 | 6 | 3 | 25 | 101.65 |
NN(C=O)C(=S)N1CCCC11CC1 | NN(C=O)C(=S)N1CCCC12CC2 | false | CCC(C)C(C)C1CCCC12CC2 | C1CNC2(C1)CC2 | 199.279 | 52.5934 | 0.2318 | 3 | 1 | 26 | 49.57 |
OCC1=CC2=C(NC1)SC(O)=C2O | OCC1=Cc2c(sc(O)c2O)NC1 | false | CCC1CCC2CC(C)C(C)C2C1 | C1=Cc2ccsc2NC1 | 199.231 | 51.2011 | 0.9605 | 5 | 4 | 22 | 72.72 |
CCCC1(C)OC(C)C1S(N)(=O)=O | CCCC1(C)OC(C)C1S(N)(=O)=O | true | CCCC1(C)CC(C)C1C(C)(C)C | C1COC1 | 207.295 | 50.7552 | 0.621 | 3 | 1 | 30 | 69.39 |
CCC1N2NC(=S)NC=CC12C#C | C#CC12C=CNC(=S)NN1C2CC | false | CCC1C2CC(C)CCCC12CC | S=C1NC=CC2CN2N1 | 193.275 | 55.4914 | 0.359 | 2 | 2 | 24 | 27.07 |
CNS(=O)(=O)C1=C(O)C(C)=C(O)N1 | CNS(=O)(=O)c1[nH]c(O)c(C)c1O | false | CCC(C)(C)C1CC(C)C(C)C1C | c1cc[nH]c1 | 206.223 | 45.1048 | -0.35758 | 4 | 4 | 23 | 102.42 |
CONC(NC(=S)NCC#C)=NC | C#CCNC(=S)NC(=NC)NOC | false | CCCCC(C)CC(CC)CCC | 200.267 | 56.0731 | -0.7795 | 3 | 3 | 25 | 57.68 | |
O=C1CCS(=O)(=O)CCC11COC1 | O=C1CCS(=O)(=O)CCC12COC2 | false | CC1CCC(C)(C)CCC12CCC2 | O=C1CCS(=O)(=O)CCC12COC2 | 204.247 | 46.1468 | -0.2193 | 4 | 0 | 25 | 60.44 |
CCNC12CC1N1C(=O)SN=C1C2 | CCNC12Cc3nsc(=O)n3C1C2 | false | CCCC12CC3CCC(C)C3C1C2 | O=c1snc2n1C1CC1C2 | 197.263 | 50.1397 | 0.154 | 5 | 1 | 24 | 46.92 |
O=S1(=O)NC=NC(NC=C1)=CC#N | N#CC=C1N=CNS(=O)(=O)C=CN1 | false | CCCC1CCCC(C)(C)CCC1 | C=C1N=CNS(=O)(=O)C=CN1 | 198.207 | 46.5192 | -0.62652 | 5 | 2 | 19 | 94.35 |
CCC(C)(C)NS(=O)(=O)OCC#C | C#CCOS(=O)(=O)NC(C)(C)CC | false | CCCCC(C)(C)CC(C)(C)CC | 205.279 | 51.2105 | 0.6592 | 3 | 1 | 28 | 55.4 | |
CCN1C(CN(C(N)=S)C1=N)C#C | C#CC1CN(C(N)=S)C(=N)N1CC | false | CCC1CC(C(C)C)C(C)C1CC | N=C1NCCN1 | 196.279 | 56.2191 | -0.19593 | 2 | 2 | 25 | 56.35 |
C=C1CCN=CNS(=O)(=O)C11CC1 | C=C1CCN=CNS(=O)(=O)C12CC2 | false | CC1CCCCCC(C)(C)C12CC2 | C=C1CCN=CNS(=O)(=O)C12CC2 | 200.263 | 51.1365 | 0.4266 | 3 | 1 | 25 | 58.53 |
CCC(C)=CC1=C(N)C=C(OC)S1 | CCC(C)=Cc1sc(OC)cc1N | false | CCC(C)CC1CC(CC)CC1C | c1ccsc1 | 197.303 | 59.2254 | 3.1522 | 3 | 1 | 28 | 35.25 |
COC1=NC(SN1)=NC1CC(=O)C1 | COc1nc(=NC2CC(=O)C2)s[nH]1 | false | CCC1CCC(CC2CC(C)C2)C1 | O=C1CC(N=c2nc[nH]s2)C1 | 199.235 | 46.6087 | 0.112 | 5 | 1 | 22 | 67.34 |
NN1CC2CC3CC(NC1=S)C2C3 | NN1CC2CC3CC(NC1=S)C2C3 | true | CC1CC2CC3CC(CC1C)C2C3 | S=C1NCC2CC3CC(N1)C2C3 | 197.307 | 54.7361 | 0.4649 | 2 | 2 | 28 | 41.29 |
CN1SC=C(OC2CC2CN)C1=O | Cn1scc(OC2CC2CN)c1=O | false | CCC1CC1CC1CCC(C)C1C | O=c1[nH]scc1OC1CC1 | 200.263 | 51.1374 | 0.1728 | 5 | 1 | 25 | 57.25 |
CCC1ON=C(OC)C2=CSN=C12 | CCC1ON=C(OC)c2csnc21 | false | CCC1CCC(CC)C2CCCC12 | C1=NOCc2nscc21 | 198.247 | 49.777 | 1.9324 | 5 | 0 | 23 | 43.71 |
O=COC1=CC(=O)CCCS1(=O)=O | O=COC1=CC(=O)CCCS1(=O)=O | true | CCCC1CC(C)CCCC1(C)C | O=C1C=CS(=O)(=O)CCC1 | 204.203 | 43.2598 | -0.2215 | 5 | 0 | 21 | 77.51 |
OCC1NC(=O)C(=O)C2=CSC=C12 | O=C1NC(CO)c2cscc2C1=O | false | CCC1CC(C)C(C)C2CCCC12 | O=C1NCc2cscc2C1=O | 197.215 | 46.619 | 0.094 | 4 | 2 | 20 | 66.4 |
CS(=O)(=O)NC1=NC(=N)C=CCO1 | CS(=O)(=O)NC1=NC(=N)C=CCO1 | true | CC1CCCCC(CC(C)(C)C)C1 | N=C1C=CCOC=N1 | 203.223 | 48.2332 | -0.54473 | 4 | 2 | 22 | 91.61 |
OCC1=NSC2=C1C(O)CNC2=O | O=C1NCC(O)c2c(CO)nsc21 | false | CCC1CCC2C(C)CCC(C)C12 | O=C1NCCc2cnsc21 | 200.219 | 45.3298 | -0.5878 | 5 | 3 | 21 | 82.45 |
CC1OC(=O)CNS(=O)(=O)C1=CN | CC1OC(=O)CNS(=O)(=O)C1=CN | true | CCC1C(C)CC(C)CCC1(C)C | C=C1COC(=O)CNS1(=O)=O | 206.223 | 44.7469 | -1.3488 | 5 | 2 | 23 | 98.49 |
CC(=N)NC1=CC2=C(C=NS2)C1=C | C=C1C(NC(C)=N)=Cc2sncc21 | false | CC(C)CC1CC2CCCC2C1C | C=C1C=Cc2sncc21 | 191.259 | 55.6614 | 2.09757 | 3 | 2 | 22 | 48.77 |
C1OC2=CC(CC3=NSC1=C3)=NS2 | c1c2nsc1COc1cc(ns1)C2 | false | C1CC2CCC(C2)CC2CCC1C2 | c1c2nsc1COc1cc(ns1)C2 | 210.283 | 51.366 | 2.0828 | 5 | 0 | 19 | 35.01 |
CC1=C(O)SC=C1C1=CC(=N)N=C1 | Cc1c(C2=CC(=N)N=C2)csc1O | false | CC1CCC(C2CCC(C)C2C)C1 | N=C1C=C(c2ccsc2)C=N1 | 192.243 | 54.9165 | 2.20719 | 3 | 2 | 21 | 56.44 |
OCCC1=CCCC1C1=NN=NS1 | OCCC1=CCCC1c1nnns1 | false | CCCC1CCCC1C1CCCC1 | C1=CC(c2nnns2)CC1 | 197.263 | 49.4648 | 1.1193 | 5 | 1 | 24 | 58.9 |
CC(C1OC1C#C)C1=NSC(O)=C1 | C#CC1OC1C(C)c1cc(O)sn1 | false | CCC1CC1C(C)C1CCC(C)C1 | c1cc(CC2CO2)ns1 | 195.243 | 49.6878 | 1.3528 | 4 | 1 | 22 | 45.65 |
NCC1(CCC1O)NC1=CC=CS1 | NCC1(Nc2cccs2)CCC1O | false | CCC1(CC2CCCC2)CCC1C | c1csc(NC2CCC2)c1 | 198.291 | 54.9679 | 1.0122 | 4 | 3 | 27 | 58.28 |
CC=C(N1SC=NC1=N)C(=C)C#C | C#CC(=C)C(=CC)n1scnc1=N | false | CCC(C)C(CC)C1CCCC1C | N=c1ncs[nH]1 | 191.259 | 53.8787 | 1.47427 | 4 | 1 | 22 | 41.67 |
CC(CO)=CC=C(C)C1=CC=CS1 | CC(=CC=C(C)c1cccs1)CO | false | CCC(C)CCC(C)C1CCCC1 | c1ccsc1 | 194.299 | 58.8128 | 3.09 | 2 | 1 | 27 | 20.23 |
CCC1=C(OC(=O)S1)C(C)C1CC1 | CCc1sc(=O)oc1C(C)C1CC1 | false | CCC1CC(C)CC1C(C)C1CC1 | O=c1oc(CC2CC2)cs1 | 198.287 | 53.372 | 2.7772 | 3 | 0 | 27 | 30.21 |
CCOC(=C)N1C2CC2ONC1=S | C=C(OCC)N1C(=S)NOC2CC21 | false | CCCC(C)C1C(C)CCC2CC21 | S=C1NOC2CC2N1 | 200.263 | 51.6167 | 0.7567 | 3 | 1 | 25 | 33.73 |
CCC1C=C(C)S(=O)(=O)CC1C#N | CCC1C=C(C)S(=O)(=O)CC1C#N | true | CCC1CC(C)C(C)(C)CC1CC | O=S1(=O)C=CCCC1 | 199.275 | 50.4278 | 1.48458 | 3 | 0 | 26 | 57.93 |
CC1=CC(=CO1)C1=NSC(C=C)=N1 | C=Cc1nc(-c2coc(C)c2)ns1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1cc(-c2ncsn2)co1 | 192.243 | 52.439 | 2.74952 | 4 | 0 | 21 | 38.92 |
O=S1(=O)NC23CN4CC(C2)=CC3C14 | O=S1(=O)NC23CC4=CC2C1N(C4)C3 | false | CC1(C)CC23CC4CC(C2)C1C3C4 | O=S1(=O)NC23CC4=CC2C1N(C4)C3 | 198.247 | 46.3375 | -0.7402 | 3 | 1 | 23 | 49.41 |
CC1(N)CC11C(N)CON1C(N)=S | CC1(N)CC12C(N)CON2C(N)=S | false | CC(C)C1CCC(C)C12CC2(C)C | C1CC2(CC2)NO1 | 202.283 | 52.4922 | -1.3356 | 4 | 3 | 27 | 90.53 |
CC1(C)C2CC(C=C)C1N2C(N)=S | C=CC1CC2N(C(N)=S)C1C2(C)C | false | CCC1CC2C(C(C)C)C1C2(C)C | C1CC2CC1N2 | 196.319 | 58.2854 | 1.5149 | 1 | 1 | 29 | 29.26 |
OC1(C=O)C=NOCC2=C1SC=N2 | O=CC1(O)C=NOCc2ncsc21 | false | CCC1(C)CCCCC2CCCC21 | C1=NOCc2ncsc2C1 | 198.203 | 45.3558 | 0.0456 | 6 | 1 | 19 | 71.78 |
NC(=O)C1=C2C(NCC2=NS1)C#N | N#CC1NCc2nsc(C(N)=O)c21 | false | CCC1CCC2CCC(C(C)C)C12 | c1snc2c1CNC2 | 194.219 | 45.8256 | -0.09012 | 5 | 2 | 19 | 91.8 |
COC=C(C)C1=NN=C(S1)C1CO1 | COC=C(C)c1nnc(C2CO2)s1 | false | CCCC(C)C1CCC(C2CC2)C1 | c1nnc(C2CO2)s1 | 198.247 | 49.262 | 1.6166 | 5 | 0 | 23 | 47.54 |
CC1C(=O)CS(=O)(=O)C(=C)C1(C)O | C=C1C(C)(O)C(C)C(=O)CS1(=O)=O | false | CC1CC(C)(C)C(C)C(C)(C)C1C | C=C1CCC(=O)CS1(=O)=O | 204.247 | 47.7216 | -0.1153 | 4 | 1 | 25 | 71.44 |
CC1=NC2=C(S1)N1C=NC(N)=C1C2 | Cc1nc2c(s1)-n1cnc(N)c1C2 | false | CC1CC2CC3C(C)CCC3C2C1 | c1nc2c(s1)-n1cncc1C2 | 192.247 | 51.1914 | 1.12362 | 5 | 1 | 21 | 56.73 |
CCS(=O)(=O)N1C(C)C1C(=C)C#C | C#CC(=C)C1C(C)N1S(=O)(=O)CC | false | CCC(C)C1C(C)C1C(C)(C)CC | C1CN1 | 199.275 | 52.5228 | 0.5982 | 2 | 0 | 26 | 37.15 |
NC(C=C)C(O)C1=NSC(CO)=C1 | C=CC(N)C(O)c1cc(CO)sn1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1cnsc1 | 200.263 | 51.169 | 0.1821 | 5 | 3 | 25 | 79.37 |
CCN1N(C)C(=S)NC(=C)C1=NC | C=C1NC(=S)N(C)N(CC)C1=NC | false | CCC1C(C)CC(C)C(C)C1CC | C=C1NC(=S)NNC1=N | 198.295 | 58.3757 | 0.5852 | 2 | 1 | 27 | 30.87 |
OC1C2C(C=O)C1(O)C1=C2N=NS1 | O=CC1C2c3nnsc3C1(O)C2O | false | CCC1C2C3CCCC3C1(C)C2C | C1C2CC1c1snnc12 | 198.203 | 42.1076 | -0.9875 | 6 | 2 | 19 | 83.31 |
C1OC2=C3C1C1=NSC=C1C3C=C2 | C1=CC2C3=C1OCC3c1nscc12 | false | C1CC2C(C1)C1CCC3CCC2C31 | C1=CC2C3=C1OCC3c1nscc12 | 189.239 | 49.714 | 2.178 | 3 | 0 | 20 | 22.12 |
CC1CCC2=NS(=O)(=O)C(=O)C2=C1 | CC1C=C2C(=O)S(=O)(=O)N=C2CC1 | false | CC1CCC2CC(C)(C)C(C)C2C1 | O=C1C2=CCCCC2=NS1(=O)=O | 199.231 | 47.8428 | 0.6537 | 3 | 0 | 22 | 63.57 |
CC1NS(=O)(=O)CC(N)C11CCO1 | CC1NS(=O)(=O)CC(N)C12CCO2 | false | CC1CC(C)(C)CC(C)C12CCC2 | O=S1(=O)CCC2(CCO2)CN1 | 206.267 | 47.6599 | -1.2057 | 4 | 2 | 27 | 81.42 |
CC1(C)C(O)C(C=C)C(=O)S1(=O)=O | C=CC1C(=O)S(=O)(=O)C(C)(C)C1O | false | CCC1C(C)C(C)(C)C(C)(C)C1C | O=C1CCCS1(=O)=O | 204.247 | 47.6996 | -0.1169 | 4 | 1 | 25 | 71.44 |
CC=C1C(=C)C(NS1(=O)=O)C1CC1 | C=C1C(=CC)S(=O)(=O)NC1C1CC1 | false | CCC1C(C)C(C2CC2)CC1(C)C | C=C1C(=C)S(=O)(=O)NC1C1CC1 | 199.275 | 51.4645 | 1.158 | 2 | 1 | 26 | 46.17 |
CC1C2CC=CS(=O)(=O)C(=N)NN12 | CC1C2CC=CS(=O)(=O)C(=N)NN12 | true | CC1C2CCCC(C)(C)C(C)CC12 | N=C1NN2CC2CC=CS1(=O)=O | 201.251 | 48.6282 | -0.16933 | 4 | 2 | 24 | 73.03 |
CCC(CC)COC1=C(N)C=CS1 | CCC(CC)COc1sccc1N | false | CCC(CC)CCC1CCCC1C | c1ccsc1 | 199.319 | 58.2984 | 3.1453 | 3 | 1 | 30 | 35.25 |
C=NN=C1SN2CC(=C)OCC2=N1 | C=NN=c1nc2n(s1)CC(=C)OC2 | false | CCCC1CC2CCC(C)CC2C1 | C=C1Cn2sc(=N)nc2CO1 | 196.235 | 49.145 | 0.5048 | 6 | 0 | 21 | 51.77 |
CNC=C(C#N)C(C)NS(N)(=O)=O | CNC=C(C#N)C(C)NS(N)(=O)=O | true | CCCC(CC)C(C)CC(C)(C)C | 204.255 | 48.4606 | -1.20512 | 4 | 3 | 25 | 108.01 | |
CC1=CC2OC(C#N)C2S(=O)(=O)O1 | CC1=CC2OC(C#N)C2S(=O)(=O)O1 | true | CCC1CC2CC(C)CC(C)(C)C12 | O=S1(=O)OC=CC2OCC21 | 201.203 | 41.8238 | -0.09022 | 5 | 0 | 20 | 76.39 |
CC(C=C)C1=CC2=C(N1)SNC2=O | C=CC(C)c1cc2c(=O)[nH]sc2[nH]1 | false | CCC(C)C1CC2CCC(C)C2C1 | O=c1[nH]sc2[nH]ccc12 | 194.259 | 55.4084 | 2.2072 | 2 | 2 | 23 | 48.65 |
CNCC(N)C(=CNC(N)=S)C#C | C#CC(=CNC(N)=S)C(N)CNC | false | CCCC(C)C(CC)CCC(C)C | 198.295 | 58.7392 | -1.1166 | 3 | 4 | 27 | 76.1 | |
O=S(=O)(N=CN1CCC=N1)C1CC1 | O=S(=O)(N=CN1CCC=N1)C1CC1 | true | CC(C)(CCC1CCCC1)C1CC1 | O=S(=O)(N=CN1CCC=N1)C1CC1 | 201.251 | 50.2488 | 0.1984 | 3 | 0 | 24 | 62.1 |
CC1=CCOC2=NSC=C2C1(C)C | CC1=CCOc2nscc2C1(C)C | false | CC1CCCC2CCCC2C1(C)C | C1=CCc2csnc2OC1 | 195.287 | 54.392 | 2.7594 | 3 | 0 | 26 | 22.12 |
CC1=CC2=CCCC2(C1)NC(N)=S | CC1=CC2=CCCC2(NC(N)=S)C1 | false | CC(C)CC12CCCC1CC(C)C2 | C1=CC2=CCCC2C1 | 194.303 | 58.3431 | 1.6286 | 1 | 2 | 27 | 38.05 |
OCCCCC1=NSN=C1OC=O | O=COc1nsnc1CCCCO | false | CCCCCC1CCCC1CCC | c1cnsn1 | 202.235 | 46.6248 | 0.3883 | 6 | 1 | 23 | 72.31 |
CC1CC2NC(=S)NC(C=C1)C2O | CC1C=CC2NC(=S)NC(C1)C2O | false | CC1CCC2CC(C)CC(C1)C2C | S=C1NC2C=CCCC(C2)N1 | 198.291 | 55.3732 | 0.1582 | 2 | 3 | 27 | 44.29 |
CC(CN)=C1C(O)C=NOS1(=O)=O | CC(CN)=C1C(O)C=NOS1(=O)=O | true | CCC(C)C1C(C)CCCC1(C)C | C=C1CC=NOS1(=O)=O | 206.223 | 46.258 | -1.0742 | 6 | 2 | 23 | 101.98 |
CCC(C)(C=C)C1=C(N)C=C(N)S1 | C=CC(C)(CC)c1sc(N)cc1N | false | CCC(C)(CC)C1CC(C)CC1C | c1ccsc1 | 196.319 | 60.9838 | 2.7662 | 3 | 2 | 29 | 52.04 |
CC1=CSC(=N1)C1=COCCNC1 | Cc1csc(C2=COCCNC2)n1 | false | CC1CCC(C2CCCCCC2)C1 | C1=C(c2nccs2)CNCCO1 | 196.275 | 53.6497 | 1.41222 | 4 | 1 | 25 | 34.15 |
CC1=C(N=NC(=N)C=C1Cl)C1CN1 | Cc1c(Cl)cc(=N)nnc1C1CN1 | false | CC1CCC(C2CC2)C(C)C(C)C1 | N=c1cccc(C2CN2)nn1 | 196.641 | 48.3774 | 0.56219 | 4 | 2 | 22 | 71.57 |
NCC#CC1OC1C(=O)NC(N)=S | NCC#CC1OC1C(=O)NC(N)=S | true | CCCCC1CC1C(C)CC(C)C | C1CO1 | 199.235 | 50.4195 | -1.9243 | 4 | 3 | 22 | 93.67 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.