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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1C(=S)N(CC1=C(C)C)N=C | C=NN1CC(=C(C)C)N(CC)C1=S | false | CCC1CC(C(C)C)C(CC)C1C | C=C1CNC(=S)N1 | 197.307 | 59.607 | 1.8183 | 2 | 0 | 28 | 18.84 |
CCC1=C(N)C(=NS1)C1OC1C=C | C=CC1OC1c1nsc(CC)c1N | false | CCC1CCC(C2CC2CC)C1C | c1cc(C2CO2)ns1 | 196.275 | 53.7154 | 1.9136 | 4 | 1 | 25 | 51.44 |
CC1C2CC1C(C)(C)NN2C(N)=S | CC1C2CC1C(C)(C)NN2C(N)=S | true | CC(C)C1CC(C)(C)C2CC1C2C | C1NNC2CC1C2 | 199.323 | 56.8981 | 0.8534 | 2 | 2 | 30 | 41.29 |
CC1=C(SC=C1Cl)C1COC1C=O | Cc1c(Cl)csc1C1COC1C=O | false | CCC1CCC1C1CCC(C)C1C | c1csc(C2COC2)c1 | 216.689 | 52.611 | 2.39122 | 3 | 0 | 22 | 26.3 |
C=CC12CC=NNC1S(=O)(=O)NN2 | C=CC12CC=NNC1S(=O)(=O)NN2 | true | CCC12CCCCC1C(C)(C)CC2 | O=S1(=O)NNC2CC=NNC21 | 202.239 | 48.1519 | -1.346 | 5 | 3 | 23 | 82.59 |
CC=CC(=C)C=C1NS(=O)(=O)CO1 | C=C(C=CC)C=C1NS(=O)(=O)CO1 | false | CCCC(C)CC1CCC(C)(C)C1 | C=C1NS(=O)(=O)CO1 | 201.247 | 50.0445 | 0.8672 | 3 | 1 | 24 | 55.4 |
ClC1=C2C=C3C4=NC(C2N4)C1=C3Cl | Clc1c2cc3c(Cl)c1C1N=C2NC31 | false | CC1C2CC3C(C)C1C1CC2CC31 | c1c2cc3cc1C1N=C2NC31 | 211.051 | 51.6167 | 2.4526 | 2 | 1 | 17 | 24.39 |
ClC1=CC=CC2=C1OC=CCNN2 | Clc1cccc2c1OC=CCNN2 | false | CC1CCCC2CCCCCCC12 | C1=COc2ccccc2NNC1 | 196.637 | 52.8454 | 2.1626 | 3 | 2 | 22 | 33.29 |
CCC1=C2CS(=O)(=O)ON2C(=N)O1 | CCc1oc(=N)n2c1CS(=O)(=O)O2 | false | CCC1CC(C)C2CC(C)(C)CC12 | N=c1occ2n1OS(=O)(=O)C2 | 204.207 | 41.1345 | -0.60503 | 6 | 1 | 21 | 85.29 |
CC1CC=CC(O1)(C#C)S(O)(=O)=O | C#CC1(S(=O)(=O)O)C=CCC(C)O1 | false | CCC1(C(C)(C)C)CCCC(C)C1 | C1=CCOCC1 | 202.231 | 47.4166 | 0.5687 | 3 | 1 | 23 | 63.6 |
CC1CC(CN1C(N)=S)C(=C)C#C | C#CC(=C)C1CC(C)N(C(N)=S)C1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | C1CCNC1 | 194.303 | 59.0334 | 1.1298 | 1 | 1 | 27 | 29.26 |
CC1ON=C(C1N)C1=CSC(N)=C1 | CC1ON=C(c2csc(N)c2)C1N | false | CC1CCC(C2CCC(C)C2C)C1 | c1cc(C2=NOCC2)cs1 | 197.263 | 53.7908 | 0.7804 | 5 | 2 | 24 | 73.63 |
CCC1=C(O)SC(=N1)C1C(C)C1N | CCc1nc(C2C(C)C2N)sc1O | false | CCC1CC(C2C(C)C2C)CC1C | c1csc(C2CC2)n1 | 198.291 | 53.0372 | 1.4717 | 4 | 2 | 27 | 59.14 |
NC(=S)N1C2C3NCC1C=CC23N | NC(=S)N1C2C=CC3(N)C(NC2)C13 | false | CC(C)C1C2CCC3C1C3(C)CC2 | C1=CC2C3NCC1NC23 | 196.279 | 54.0495 | -1.4781 | 3 | 3 | 25 | 67.31 |
COC1CCC23OS(=O)(=O)CC2C13 | COC1CCC23OS(=O)(=O)CC2C13 | true | CCC1CCC23CC(C)(C)CC2C13 | O=S1(=O)CC2C3CCCC32O1 | 204.247 | 44.6138 | 0.14 | 4 | 0 | 25 | 52.6 |
CC1CCC(CN)ONC(=S)NN1 | CC1CCC(CN)ONC(=S)NN1 | true | CCC1CCC(C)CCC(C)CC1 | S=C1NNCCCCON1 | 204.299 | 54.6285 | -0.6037 | 4 | 4 | 29 | 71.34 |
NC1=CS(=O)(=O)CC2C(NC12)C#C | C#CC1NC2C(N)=CS(=O)(=O)CC12 | false | CCC1CC2C(C)CC(C)(C)CC12 | O=S1(=O)C=CC2NCC2C1 | 198.247 | 49.0919 | -1.1953 | 4 | 2 | 23 | 72.19 |
CC(CS(N)(=O)=O)N(C=O)C(N)=O | CC(CS(N)(=O)=O)N(C=O)C(N)=O | true | CCC(C(C)C)C(C)CC(C)(C)C | 209.227 | 44.9226 | -1.7995 | 4 | 2 | 24 | 123.56 | |
OCC1C2CCNC1S(=O)(=O)OC2 | O=S1(=O)OCC2CCNC1C2CO | false | CCC1C2CCCC1C(C)(C)CC2 | O=S1(=O)OCC2CCNC1C2 | 207.251 | 45.3453 | -1.1095 | 5 | 2 | 26 | 75.63 |
C=CCC#CC1CN1S(=O)(=O)C#C | C#CS(=O)(=O)N1CC1C#CCC=C | false | CCCCCC1CC1C(C)(C)CC | C1CN1 | 195.243 | 50.8368 | 0.1706 | 2 | 0 | 22 | 37.15 |
OC1C2NNC(=S)N(C=C)C=CC12 | C=CN1C=CC2C(O)C2NNC1=S | false | CCC1CCC2C(C)C2CCC1C | S=C1NC=CC2CC2NN1 | 197.263 | 53.3302 | -0.3024 | 3 | 3 | 24 | 47.53 |
CC1=CC(=C)N(C(N)=S)C(=O)N1N | C=C1C=C(C)N(N)C(=O)N1C(N)=S | false | CC(C)C1C(C)CC(C)C(C)C1C | C=C1C=CNC(=O)N1 | 198.251 | 52.9438 | 0.2588 | 3 | 2 | 23 | 75.59 |
CC1=NN2C=CCCC=CC2=C1Cl | Cc1nn2c(c1Cl)C=CCCC=C2 | false | CC1CC2CCCCCCC2C1C | C1=Cc2ccnn2C=CCC1 | 194.665 | 55.572 | 3.12262 | 2 | 0 | 24 | 17.82 |
C=C1C2CC(C=O)N2C2=NSN=C12 | C=C1c2nsnc2N2C(C=O)CC12 | false | CCC1CC2C(C)C3CCCC3C12 | C=C1c2nsnc2N2CCC12 | 193.231 | 49.679 | 0.7111 | 5 | 0 | 20 | 46.09 |
NCC=CC1=C(Cl)C2=C(CNC2)N1 | NCC=Cc1[nH]c2c(c1Cl)CNC2 | false | CCCCC1CC2CCCC2C1C | c1cc2c([nH]1)CNC2 | 197.669 | 54.4348 | 1.2432 | 2 | 3 | 25 | 53.84 |
CN1CC=CC(NC1=S)=NC1CC1 | CN1CC=CC(=NC2CC2)NC1=S | false | CC1CCCC(CC2CC2)CC1C | S=C1NCC=CC(=NC2CC2)N1 | 195.291 | 57.9607 | 0.9234 | 2 | 1 | 26 | 27.63 |
CN1CC(C1)C1=NSC(CC=O)=C1 | CN1CC(c2cc(CC=O)sn2)C1 | false | CCCC1CCC(C2CC(C)C2)C1 | c1cc(C2CNC2)ns1 | 196.275 | 52.12 | 0.9135 | 4 | 0 | 25 | 33.2 |
NCC1=C(N=CS1)C(=C)COC=C | C=COCC(=C)c1ncsc1CN | false | CCCCC(C)C1CCCC1CC | c1cscn1 | 196.275 | 55.1884 | 1.7751 | 4 | 1 | 25 | 48.14 |
CC1(CN)NCC1(C)C1=NSC=N1 | CC1(CN)NCC1(C)c1ncsn1 | false | CCC1(C)CCC1(C)C1CCCC1 | c1nc(C2CNC2)ns1 | 198.295 | 52.7231 | 0.1164 | 5 | 2 | 27 | 63.83 |
CC12C3CC1C(O)C1C3S(=O)(=O)C21 | CC12C3CC1C1C(C3O)C2S1(=O)=O | false | CC1C2C3C4CC1C4(C)C2C3(C)C | O=S1(=O)C2C3CC4CC2C1C43 | 200.259 | 45.6966 | -0.2013 | 3 | 1 | 25 | 54.37 |
N=C(NC(=S)N1CC1)C=CCC=O | N=C(C=CCC=O)NC(=S)N1CC1 | false | CCCCCC(C)CC(C)C1CC1 | C1CN1 | 197.263 | 54.8544 | 0.29897 | 3 | 2 | 24 | 55.96 |
NCC1=CN(N=CCC#C)C(=O)S1 | C#CCC=Nn1cc(CN)sc1=O | false | CCCCCC1CC(CC)CC1C | O=c1[nH]ccs1 | 195.247 | 53.8104 | 0.2257 | 5 | 1 | 22 | 60.38 |
CC1=CC(=CS1)C(=O)OC1CNC1 | Cc1cc(C(=O)OC2CNC2)cs1 | false | CC1CCC(C(C)CC2CCC2)C1 | O=C(OC1CNC1)c1ccsc1 | 197.259 | 51.1292 | 1.18512 | 4 | 1 | 24 | 38.33 |
CC#CC1=CN(N)S(=O)(=O)CC1O | CC#CC1=CN(N)S(=O)(=O)CC1O | true | CCCC1CC(C)C(C)(C)CC1C | O=S1(=O)CCC=CN1 | 202.235 | 47.353 | -1.2264 | 4 | 2 | 23 | 83.63 |
CC1=NN2CC2CC1(C)S(O)(=O)=O | CC1=NN2CC2CC1(C)S(=O)(=O)O | false | CC1CC2CC2CC1(C)C(C)(C)C | C1=NN2CC2CC1 | 204.251 | 48.1736 | 0.0967 | 4 | 1 | 25 | 69.74 |
C=CC(C#N)C1NNC2=NSC=C12 | C=CC(C#N)C1NNc2nscc21 | false | CCC(CC)C1CCC2CCCC21 | c1snc2c1CNN2 | 192.247 | 50.9134 | 1.44008 | 5 | 2 | 21 | 60.74 |
O=C1NCC23OCC2NS(=O)(=O)C13 | O=C1NCC23OCC2NS(=O)(=O)C13 | true | CC1CCC23CCC2CC(C)(C)C13 | O=C1NCC23OCC2NS(=O)(=O)C13 | 204.207 | 41.3242 | -2.4446 | 4 | 2 | 21 | 84.5 |
CC1C2CNCS(=O)(=O)C(N2)C1C | CC1C2CNCS(=O)(=O)C(N2)C1C | true | CC1C2CCCC(C)(C)C(C2)C1C | O=S1(=O)CNCC2CCC1N2 | 204.295 | 50.8292 | -0.468 | 4 | 2 | 29 | 58.2 |
CN=C1CC(C)C(N1)C1=CC=CS1 | CN=C1CC(C)C(c2cccs2)N1 | false | CCC1CC(C)C(C2CCCC2)C1 | N=C1CCC(c2cccs2)N1 | 194.303 | 57.3357 | 2.4469 | 2 | 1 | 27 | 24.39 |
CC12CC1N(C(N)=S)C1=NC=CN21 | CC12CC1N(C(N)=S)c1nccn12 | false | CC(C)C1C2CCCC2C2(C)CC12 | c1cn2c(n1)NC1CC12 | 194.263 | 53.5444 | 0.4342 | 3 | 1 | 23 | 47.08 |
CN1OCCC(=C)CC(O)S1(=O)=O | C=C1CCON(C)S(=O)(=O)C(O)C1 | false | CC1CCCC(C)C(C)(C)C(C)C1 | C=C1CCONS(=O)(=O)CC1 | 207.251 | 47.0156 | -0.152 | 4 | 1 | 26 | 66.84 |
CNC1C2C1(OC(C)S2(=O)=O)C#C | C#CC12OC(C)S(=O)(=O)C1C2NC | false | CCC1C2C(C)(C)C(C)CC12CC | O=S1(=O)COC2CC21 | 201.247 | 47.6665 | -0.8804 | 4 | 1 | 24 | 55.4 |
OC12CNC1C(=C)CC1=CSC=C21 | C=C1Cc2cscc2C2(O)CNC12 | false | CC1CC2CCCC2C2(C)CCC12 | C=C1Cc2cscc2C2CNC12 | 193.271 | 52.8505 | 1.0198 | 3 | 2 | 24 | 32.26 |
C#CC1CC2=C(O1)N1SC=CC1=N2 | C#CC1Cc2nc3ccsn3c2O1 | false | CCC1CC2CC3CCCC3C2C1 | c1cc2nc3c(n2s1)OCC3 | 190.227 | 50.022 | 1.3325 | 4 | 0 | 19 | 26.53 |
NN=CC(=C)C1=CCC2=C1N=NS2 | C=C(C=NN)C1=CCc2snnc21 | false | CCCC(C)C1CCC2CCCC21 | C1=Cc2nnsc2C1 | 192.247 | 53.4094 | 0.9783 | 5 | 1 | 21 | 64.16 |
CC(O)C(O)C1=NC2=C(S1)C=NS2 | CC(O)C(O)c1nc2sncc2s1 | false | CC(C)C(C)C1CC2CCCC2C1 | c1nc2sncc2s1 | 216.287 | 51.9326 | 1.167 | 6 | 2 | 21 | 66.24 |
O=CC1=CS(=O)(=O)C2=CNN=CN12 | O=CC1=CS(=O)(=O)C2=CNN=CN12 | true | CCC1CC(C)(C)C2CCCCC12 | O=S1(=O)C=CN2C=NNC=C21 | 199.191 | 44.6165 | -0.8975 | 6 | 1 | 18 | 78.84 |
CNS(=O)(=O)N=C(OC)N(C)OC | CNS(=O)(=O)N=C(OC)N(C)OC | true | CCC(C)C(CC)CC(C)(C)CC | 211.243 | 47.1955 | -1.0538 | 4 | 1 | 26 | 80.23 | |
ClC1=C2ON=C1C#CC1OC1CO2 | Clc1c2noc1OCC1OC1C#C2 | false | CC1C2CCC3CC3CCC1CC2 | C1#CC2OC2COc2cc1no2 | 197.577 | 42.547 | 0.8393 | 4 | 0 | 17 | 47.79 |
CC=NN=C1SC=C2N1N=CC2=C | C=c1cnn2c(=NN=CC)scc12 | false | CCCCC1CCC2C(C)CCC12 | C=c1cnn2c(=N)scc12 | 192.247 | 53.538 | 0.4314 | 5 | 0 | 21 | 42.02 |
CCC1OC1C1(CC1)NC(=S)NO | CCC1OC1C1(NC(=S)NO)CC1 | false | CCC(C)CC1(C2CC2CC)CC1 | C1CC1C1CO1 | 202.279 | 51.5729 | 0.5497 | 3 | 3 | 27 | 56.82 |
COC(=O)OC1C=CC2=CSC=C12 | COC(=O)OC1C=Cc2cscc21 | false | CCC(C)CC1CCC2CCCC21 | C1=Cc2cscc2C1 | 196.227 | 49.584 | 2.599 | 4 | 0 | 21 | 35.53 |
C=CC1C(C=C)=CC(=C)NS1(=O)=O | C=CC1=CC(=C)NS(=O)(=O)C1C=C | false | CCC1CC(C)CC(C)(C)C1CC | C=C1C=CCS(=O)(=O)N1 | 197.259 | 53.4605 | 1.1001 | 2 | 1 | 24 | 46.17 |
CC(=C)C1CCC2(N)C1OS2(=O)=O | C=C(C)C1CCC2(N)C1OS2(=O)=O | false | CC(C)C1CCC2(C)C1CC2(C)C | O=S1(=O)OC2CCCC21 | 203.263 | 48.2492 | 0.3561 | 4 | 1 | 26 | 69.39 |
CNC1=CSC(=C1)C(C#N)C(C)C | CNc1csc(C(C#N)C(C)C)c1 | false | CCC1CCC(C(CC)C(C)C)C1 | c1ccsc1 | 194.303 | 57.0577 | 3.05298 | 3 | 1 | 27 | 35.82 |
COC1=C2SC(C)=NN2C=C1C=C | C=Cc1cn2nc(C)sc2c1OC | false | CCC1CC2CC(C)CC2C1CC | c1cc2scnn2c1 | 194.259 | 54.449 | 2.35582 | 4 | 0 | 23 | 26.53 |
N=C1SN(C=NOCCC#C)C=N1 | C#CCCON=Cn1cnc(=N)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 196.235 | 49.2507 | 0.25537 | 6 | 1 | 21 | 63.26 |
O=C1C2ONC(=S)NC1C(=C2)C#C | C#CC1=CC2ONC(=S)NC1C2=O | false | CCC1CC2CCC(C)CC1C2C | O=C1C2C=CC1ONC(=S)N2 | 194.215 | 49.4534 | -0.7248 | 3 | 2 | 19 | 50.36 |
CN=CNOCS(=O)(=O)CCC#C | C#CCCS(=O)(=O)CONC=NC | false | CCCCCCC(C)(C)CCCC | 204.251 | 50.7405 | -0.4387 | 4 | 1 | 25 | 67.76 | |
CC1CC(O)COC(C#C)S1(=O)=O | C#CC1OCC(O)CC(C)S1(=O)=O | false | CCC1CCC(C)CC(C)C1(C)C | O=S1(=O)CCCCOC1 | 204.247 | 47.5786 | -0.4698 | 4 | 1 | 25 | 63.6 |
CC1CC=NOS(=O)(=O)C(N)C1C | CC1CC=NOS(=O)(=O)C(N)C1C | true | CC1CCCCC(C)(C)C(C)C1C | O=S1(=O)CCCCC=NO1 | 206.267 | 49.4172 | 0.2793 | 5 | 1 | 27 | 81.75 |
CN(O)S(=O)(=O)C#CC1NC1C=O | CN(O)S(=O)(=O)C#CC1NC1C=O | true | CCC1CC1CCC(C)(C)C(C)C | C1CN1 | 204.207 | 43.021 | -1.8626 | 5 | 2 | 21 | 96.62 |
CC=CN1SC(C=C1)=NN1CCC1 | CC=Cn1ccc(=NN2CCC2)s1 | false | CCCC1CCC(CC2CCC2)C1 | c1cc(=NN2CCC2)s[nH]1 | 195.291 | 55.066 | 1.5616 | 4 | 0 | 26 | 20.53 |
C=C1C=CC2CON3C12CS3(=O)=O | C=C1C=CC2CON3C12CS3(=O)=O | true | CC1CCC2CCC3C(C)(C)CC123 | C=C1C=CC2CON3C12CS3(=O)=O | 199.231 | 46.0788 | 0.058 | 3 | 0 | 22 | 46.61 |
N=CNOCC12CC(N1)S(=O)(=O)C2 | N=CNOCC12CC(N1)S(=O)(=O)C2 | true | CCCCCC12CC(C1)C(C)(C)C2 | O=S1(=O)CC2CC1N2 | 205.239 | 45.9299 | -1.39873 | 5 | 3 | 24 | 91.28 |
ONC1=C(SC=C1)C(=C)OC=NO | C=C(OC=NO)c1sccc1NO | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 200.219 | 50.1257 | 1.954 | 6 | 3 | 21 | 74.08 |
CC1=C(N)OC=C1OC1=CC=CS1 | Cc1c(Oc2cccs2)coc1N | false | CC1CCC(CC2CCCC2)C1C | c1csc(Oc2ccoc2)c1 | 195.243 | 52.2504 | 3.02402 | 4 | 1 | 22 | 48.39 |
COC1CC(=C)C2(CO2)CS1(=O)=O | C=C1CC(OC)S(=O)(=O)CC12CO2 | false | CCC1CC(C)C2(CC2)CC1(C)C | C=C1CCS(=O)(=O)CC12CO2 | 204.247 | 47.0238 | 0.1026 | 4 | 0 | 25 | 55.9 |
CC#CC(C)(N)C1=C2CCC2=CS1 | CC#CC(C)(N)c1scc2c1CC2 | false | CCCC(C)(C)C1CCC2CCC21 | c1scc2c1CC2 | 191.299 | 56.7164 | 2.0439 | 2 | 1 | 26 | 26.02 |
CCC(C=C(C)N=CN)S(C)(=O)=O | CCC(C=C(C)N=CN)S(C)(=O)=O | true | CCCC(C)CC(CC)C(C)(C)C | 204.295 | 55.3592 | 0.7004 | 3 | 1 | 29 | 72.52 | |
CCCC1CNC2=C1C(Cl)=CN2N | CCCC1CNc2c1c(Cl)cn2N | false | CCCC1CCC2C(C)CC(C)C12 | c1cc2c([nH]1)NCC2 | 199.685 | 55.7311 | 2.1645 | 3 | 2 | 27 | 42.98 |
CC(=N)N1NC(=S)NC2=CC=CC12 | CC(=N)N1NC(=S)NC2=CC=CC21 | false | CC1CC2CCCC2C(C(C)C)C1 | S=C1NNC2C=CC=C2N1 | 194.263 | 55.1201 | 0.50057 | 2 | 3 | 23 | 51.15 |
CC(=C)ON1SC(O)=C2CNN=C12 | C=C(C)ON1SC(O)=C2CNN=C21 | false | CC(C)CC1CC(C)C2CCCC12 | C1=C2CNN=C2NS1 | 199.235 | 50.4215 | 1.1017 | 6 | 2 | 22 | 57.09 |
CC1=NOS(=O)(=O)C2=NCCN2O1 | CC1=NOS(=O)(=O)C2=NCCN2O1 | true | CC1CCC(C)(C)C2CCCC2C1 | O=S1(=O)ON=CON2CCN=C21 | 205.195 | 43.2068 | -0.717 | 7 | 0 | 20 | 80.56 |
CC1CS(=O)(=O)C(C)C11NCC=C1 | CC1CS(=O)(=O)C(C)C12C=CCN2 | false | CC1CC(C)(C)C(C)C12CCCC2 | O=S1(=O)CCC2(C=CCN2)C1 | 201.291 | 52.2865 | 0.3376 | 3 | 1 | 28 | 46.17 |
NN1C=CC23CC(NN2C1=S)C=C3 | NN1C=CC23C=CC(C2)NN3C1=S | false | CC1CCC23CCC(CC2C1C)C3 | S=C1NC=CC23C=CC(C2)NN13 | 194.263 | 53.0151 | -0.1382 | 3 | 2 | 23 | 44.53 |
CC(N(C)C(=S)NN)C1=COCC1 | CC(C1=COCC1)N(C)C(=S)NN | false | CCC(C)C(C)C(C)C1CCCC1 | C1=COCC1 | 201.295 | 55.7981 | 0.3591 | 3 | 2 | 28 | 50.52 |
NS(=O)(=O)C1=CC(O)CC1=NN=C | C=NN=C1CC(O)C=C1S(N)(=O)=O | false | CCCC1CC(C)CC1C(C)(C)C | N=C1C=CCC1 | 203.223 | 48.798 | -1.02 | 5 | 2 | 22 | 105.11 |
OC1C=C2CC3OC3CC2S1(=O)=O | O=S1(=O)C(O)C=C2CC3OC3CC21 | false | CC1CC2CC3CC3CC2C1(C)C | O=S1(=O)CC=C2CC3OC3CC21 | 202.231 | 44.6926 | -0.4106 | 4 | 1 | 23 | 66.9 |
N=C1N2C=CCN2C2=C1NSC2=O | N=c1c2[nH]sc(=O)c2n2n1C=CC2 | false | CC1CCC2C(C)C3CCCC3C12 | N=c1c2[nH]sc(=O)c2n2n1C=CC2 | 194.219 | 49.6104 | 0.15637 | 5 | 2 | 19 | 66.57 |
CC(=O)C(C(=O)NC=C)S(C)(=O)=O | C=CNC(=O)C(C(C)=O)S(C)(=O)=O | false | CCCC(C)C(C(C)C)C(C)(C)C | 205.235 | 47.6525 | -0.7517 | 4 | 1 | 24 | 80.31 | |
C=C(CC1COC2=C1C=CS2)C=O | C=C(C=O)CC1COc2sccc21 | false | CCC(C)CC1CCC2CCCC21 | c1cc2c(s1)OCC2 | 194.255 | 52.376 | 2.3693 | 3 | 0 | 23 | 26.3 |
NCC1CC=CNC(=S)N1C(N)=O | NCC1CC=CNC(=S)N1C(N)=O | true | CCC1CCCCC(C)C1C(C)C | S=C1NC=CCCN1 | 200.267 | 53.7555 | -0.5137 | 3 | 3 | 25 | 84.38 |
CC1=CCCC1NC1=C(C)SN=N1 | CC1=CCCC1Nc1nnsc1C | false | CC1CCCC1CC1CCCC1C | C1=CC(Nc2csnn2)CC1 | 195.291 | 55.0477 | 2.36712 | 4 | 1 | 26 | 37.81 |
CS(=O)(=O)C12CCOC1C=CC2O | CS(=O)(=O)C12CCOC1C=CC2O | true | CC1CCC2CCCC12C(C)(C)C | C1=CC2OCCC2C1 | 204.247 | 47.0786 | -0.5106 | 4 | 1 | 25 | 63.6 |
CCC1CC(C)CC2=C1C(O)=CS2 | CCC1CC(C)Cc2scc(O)c21 | false | CCC1CC(C)CC2CCC(C)C12 | c1cc2c(s1)CCCC2 | 196.315 | 56.5008 | 3.5296 | 2 | 1 | 29 | 20.23 |
N1C=C2C=C1C=COC1=CSC2=C1 | c1cc2cc(c[nH]2)c2cc(cs2)o1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | c1cc2cc(c[nH]2)c2cc(cs2)o1 | 189.239 | 54.7617 | 3.5378 | 2 | 1 | 20 | 28.93 |
NN(CS(=O)(=O)OC1CNC1)C=O | NN(C=O)CS(=O)(=O)OC1CNC1 | false | CCC(C)CC(C)(C)CC1CCC1 | C1CNC1 | 209.227 | 43.6199 | -2.4058 | 6 | 2 | 24 | 101.73 |
CCC1=C(N)C=C(Cl)C2=C1C(N)C2 | CCc1c(N)cc(Cl)c2c1C(N)C2 | false | CCC1C(C)CC(C)C2CC(C)C12 | c1ccc2c(c1)CC2 | 196.681 | 55.8748 | 2.0405 | 2 | 2 | 26 | 52.04 |
ONC(=S)NCC(=C)C1=COCC1 | C=C(CNC(=S)NO)C1=COCC1 | false | CCC(C)CCC(C)C1CCCC1 | C1=COCC1 | 200.263 | 53.3149 | 0.7001 | 3 | 3 | 25 | 53.52 |
CN1C(O)=C(N)N2C=C(Cl)C(N)=C12 | Cn1c(O)c(N)n2cc(Cl)c(N)c12 | false | CC1CC2C(C)C(C)C(C)C2C1C | c1cc2[nH]ccn2c1 | 200.629 | 51.8676 | 0.8012 | 5 | 3 | 22 | 81.61 |
NC1C2OC3CC2C1C1=C3SN=N1 | NC1C2OC3CC2C1c1nnsc13 | false | CC1C2CC3CC2C1C1CCCC31 | C1C2OC3CC2C1c1nnsc13 | 195.247 | 46.3464 | 0.4224 | 5 | 1 | 22 | 61.03 |
C1CC2OC3=C(SN=C3)C(N1)C=C2 | C1=CC2NCCC1Oc1cnsc12 | false | C1CC2CCC(C1)C1CCCC1C2 | C1=CC2NCCC1Oc1cnsc12 | 194.259 | 51.0307 | 1.4947 | 4 | 1 | 23 | 34.15 |
O=CCC1CN=C2N1C(=S)NC2=O | O=CCC1CN=C2C(=O)NC(=S)N21 | false | CCCC1CCC2C(C)CC(C)C12 | O=C1NC(=S)N2CCN=C12 | 197.219 | 49.3507 | -0.9272 | 4 | 1 | 20 | 61.77 |
CC(N)C1=CC(C=C)=CC(C)=C1Cl | C=Cc1cc(C)c(Cl)c(C(C)N)c1 | false | CCC1CC(C)C(C)C(C(C)C)C1 | c1ccccc1 | 195.693 | 58.8824 | 3.31112 | 1 | 1 | 27 | 26.02 |
CC1(OCC2=C1SC=C2)C#CCO | CC1(C#CCO)OCc2ccsc21 | false | CCCCC1(C)CCC2CCCC21 | c1cc2c(s1)COC2 | 194.255 | 51.3218 | 1.4892 | 3 | 1 | 23 | 29.46 |
CC1CC1C(O)S(=O)(=O)CN(C)C | CC1CC1C(O)S(=O)(=O)CN(C)C | true | CC(C)CC(C)(C)C(C)C1CC1C | C1CC1 | 207.295 | 50.7516 | -0.1053 | 4 | 1 | 30 | 57.61 |
CCC=NN1C=C(N)C(Cl)=C1CC | CCC=Nn1cc(N)c(Cl)c1CC | false | CCCCC1CC(C)C(C)C1CC | c1cc[nH]c1 | 199.685 | 57.4134 | 2.53 | 3 | 1 | 27 | 43.31 |
NN=CC(=C)C(=C)N1C=NSC1=O | C=C(C=NN)C(=C)n1cnsc1=O | false | CCCC(C)C(C)C1CCCC1C | O=c1[nH]cns1 | 196.235 | 53.5234 | 0.2762 | 6 | 1 | 21 | 73.27 |
CC=COC1=CC2=C(SC=C2C)S1 | CC=COc1cc2c(C)csc2s1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2ccsc2s1 | 210.323 | 59.881 | 4.18362 | 3 | 0 | 23 | 9.23 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.