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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1=NCC2=C(CN1N)N=CS2 | COC1=NCc2scnc2CN1N | false | CCC1CCC2CCCC2CC1C | C1=NCc2scnc2CN1 | 198.251 | 49.9924 | 0.3348 | 6 | 1 | 23 | 63.74 |
ClC1=C(CN(C=O)N2CC2)NC=C1 | O=CN(Cc1[nH]ccc1Cl)N1CC1 | false | CCC(CC1CCCC1C)C1CC1 | c1c[nH]c(CNN2CC2)c1 | 199.641 | 48.9827 | 0.8571 | 2 | 1 | 23 | 39.11 |
CC1C(=CS(=O)(=O)C11CC1)C(C)=C | C=C(C)C1=CS(=O)(=O)C2(CC2)C1C | false | CC(C)C1CC(C)(C)C2(CC2)C1C | O=S1(=O)C=CCC12CC2 | 198.287 | 52.9458 | 2.0435 | 2 | 0 | 27 | 34.14 |
CC1=CNOC2=C1SC1=C2OCC1 | CC1=CNOc2c1sc1c2OCC1 | false | CC1CCCC2C1CC1CCCC12 | C1=Cc2sc3c(c2ON1)OCC3 | 195.243 | 50.9327 | 1.9408 | 4 | 1 | 22 | 30.49 |
COS(=O)(=O)C(C)(O)C1CC(C)N1 | COS(=O)(=O)C(C)(O)C1CC(C)N1 | true | CCC(C)(C)C(C)(C)C1CC(C)C1 | C1CNC1 | 209.267 | 47.5553 | -0.5785 | 5 | 2 | 28 | 75.63 |
CCNN(C1CC1)S(=O)(=O)C1CO1 | CCNN(C1CC1)S(=O)(=O)C1CO1 | true | CCCC(C1CC1)C(C)(C)C1CC1 | O=S(=O)(NC1CC1)C1CO1 | 206.267 | 47.1975 | -0.3386 | 4 | 1 | 27 | 61.94 |
CNCC1C2N1C(CN)=NS2(=O)=O | CNCC1C2N1C(CN)=NS2(=O)=O | true | CCCC1C2C(CC)CC(C)(C)C12 | O=S1(=O)N=CN2CC21 | 204.255 | 48.7509 | -2.0833 | 5 | 2 | 25 | 87.56 |
CC1(O)C=CC(O)C1(O)S(C)(=O)=O | CC1(O)C=CC(O)C1(O)S(C)(=O)=O | true | CC1CCC(C)(C)C1(C)C(C)(C)C | C1=CCCC1 | 208.235 | 45.5642 | -1.5987 | 5 | 3 | 25 | 94.83 |
CC#CC(N)(CCO)C1=CSC=C1 | CC#CC(N)(CCO)c1ccsc1 | false | CCCC(C)(CCC)C1CCCC1 | c1ccsc1 | 195.287 | 55.3372 | 1.3078 | 3 | 2 | 26 | 46.25 |
C=C(CCC#N)S(=O)(=O)C#CC=O | C=C(CCC#N)S(=O)(=O)C#CC=O | true | CCCCC(C)C(C)(C)CCCC | 197.215 | 46.7468 | 0.37848 | 4 | 0 | 20 | 75 | |
CCN1N=CC2=C1SC=C2C(C)=C | C=C(C)c1csc2c1cnn2CC | false | CCC1CCC2C(C(C)C)CCC12 | c1cc2cn[nH]c2s1 | 192.287 | 57.992 | 3.1508 | 3 | 0 | 25 | 17.82 |
CC1CC(C#N)S(=O)(=O)NN=CO1 | CC1CC(C#N)S(=O)(=O)NN=CO1 | true | CCC1CC(C)CCCCC1(C)C | O=S1(=O)CCCOC=NN1 | 203.223 | 45.1125 | -0.44992 | 5 | 1 | 22 | 91.55 |
CC(N)CC1=C2SC=CN2C(=N)O1 | CC(N)Cc1oc(=N)n2ccsc12 | false | CC(C)CC1CC(C)C2CCCC12 | N=c1occ2sccn12 | 197.263 | 50.7481 | 0.96297 | 5 | 2 | 24 | 67.42 |
CC(=O)C1=C(N)OC2=C1C(O)=CS2 | CC(=O)c1c(N)oc2scc(O)c12 | false | CC(C)C1C(C)CC2CCC(C)C21 | c1cc2ccsc2o1 | 197.215 | 50.1727 | 1.9847 | 5 | 2 | 20 | 76.46 |
O=CC1=NC2=C(CCC3COC23)S1 | O=Cc1nc2c(s1)CCC1COC21 | false | CCC1CC2CCC3CCC3C2C1 | c1nc2c(s1)CCC1COC21 | 195.243 | 48.0055 | 1.5893 | 4 | 0 | 22 | 39.19 |
NC1=C(OC(CCO)=C1)S(N)(=O)=O | Nc1cc(CCO)oc1S(N)(=O)=O | false | CCCC1CC(C)C(C(C)(C)C)C1 | c1ccoc1 | 206.223 | 45.2834 | -0.956 | 5 | 3 | 23 | 119.55 |
CNC(CCC#N)C1=NSC(C)=C1 | CNC(CCC#N)c1cc(C)sn1 | false | CCCCC(CC)C1CCC(C)C1 | c1cnsc1 | 195.291 | 53.4987 | 2.0158 | 4 | 1 | 26 | 48.71 |
C=NOC1CNC2=C(SC=N2)C=C1 | C=NOC1C=Cc2scnc2NC1 | false | CCCC1CCC2CCCC2CC1 | C1=Cc2scnc2NCC1 | 195.247 | 54.0597 | 1.5826 | 5 | 1 | 22 | 46.51 |
CC1N(C)C1(C)C(=C)S(=O)(=O)NN | C=C(C1(C)C(C)N1C)S(=O)(=O)NN | false | CCC(C)(C)C(C)C1(C)C(C)C1C | C1CN1 | 205.283 | 51.0129 | -0.6142 | 4 | 2 | 28 | 75.2 |
CC(C)=C1COS(=O)(=O)C=CC1=O | CC(C)=C1COS(=O)(=O)C=CC1=O | true | CC(C)C1CCC(C)(C)CCC1C | C=C1COS(=O)(=O)C=CC1=O | 202.231 | 47.3928 | 0.7656 | 4 | 0 | 23 | 60.44 |
CC1=C(CO)C2CNS(=O)(=O)N2C1 | CC1=C(CO)C2CNS(=O)(=O)N2C1 | true | CCC1C(C)CC2C1CCC2(C)C | O=S1(=O)NCC2C=CCN21 | 204.251 | 47.2023 | -1.1726 | 3 | 2 | 25 | 69.64 |
ClC1=CN=CC(=C1)N1CCC=CC1 | Clc1cncc(N2CC=CCC2)c1 | false | CC1CCCC(C2CCCCC2)C1 | C1=CCN(c2cccnc2)CC1 | 194.665 | 55.217 | 2.5013 | 2 | 0 | 24 | 16.13 |
CC1=CSC2=C1C1CC2(CO1)C=O | Cc1csc2c1C1CC2(C=O)CO1 | false | CCC12CCC(C1)C1C(C)CCC12 | c1cc2c(s1)C1COC2C1 | 194.255 | 50.108 | 1.96822 | 3 | 0 | 23 | 26.3 |
COCC1=C(Cl)C=C2CC3CN3N12 | COCc1c(Cl)cc2n1N1CC1C2 | false | CCCC1C(C)CC2CC3CC3C21 | c1cc2n(c1)N1CC1C2 | 198.653 | 50.731 | 1.1642 | 3 | 0 | 24 | 17.17 |
CC1=CC2CC2(C)C(=O)NS1(=O)=O | CC1=CC2CC2(C)C(=O)NS1(=O)=O | true | CC1CC2CC2(C)C(C)CC1(C)C | O=C1NS(=O)(=O)C=CC2CC12 | 201.247 | 47.0335 | 0.376 | 3 | 1 | 24 | 63.24 |
NCC12CCC(CONS1(=O)=O)O2 | NCC12CCC(CONS1(=O)=O)O2 | true | CCC12CCC(CCCC1(C)C)C2 | O=S1(=O)NOCC2CCC1O2 | 208.239 | 43.8999 | -1.315 | 5 | 2 | 25 | 90.65 |
CN(C(N)=S)C1=CC=CC(=N)N1C | CN(C(N)=S)c1cccc(=N)n1C | false | CC(C)C(C)C1CCCC(C)C1C | N=c1cccc[nH]1 | 196.279 | 56.4561 | 0.18437 | 3 | 2 | 25 | 58.04 |
CC1CC(CO)CCC1S(C)(=O)=O | CC1CC(CO)CCC1S(C)(=O)=O | true | CCC1CCC(C(C)(C)C)C(C)C1 | C1CCCCC1 | 206.307 | 52.2226 | 0.8281 | 3 | 1 | 31 | 54.37 |
O=S1(=O)CCCON1C1=NOC=N1 | O=S1(=O)CCCON1c1ncon1 | false | CC1(C)CCCCC1C1CCCC1 | O=S1(=O)CCCON1c1ncon1 | 205.195 | 41.1328 | -0.4589 | 6 | 0 | 20 | 85.53 |
CCCC1=C2OC(OC2=CS1)C=C | C=CC1Oc2csc(CCC)c2O1 | false | CCCC1CCC2CC(CC)CC12 | c1scc2c1OCO2 | 196.271 | 53.555 | 2.9839 | 3 | 0 | 25 | 18.46 |
CC=CC1=C2C=CCN2C(S1)=NO | CC=Cc1sc(=NO)n2c1C=CC2 | false | CCCC1CC(CC)C2CCCC12 | N=c1scc2n1CC=C2 | 194.259 | 53.4005 | 1.8994 | 4 | 1 | 23 | 37.52 |
NC1CC1C1(CO1)C1=COC(=O)S1 | NC1CC1C1(c2coc(=O)s2)CO1 | false | CC1CCC(C2(C3CC3C)CC2)C1 | O=c1occ(C2(C3CC3)CO2)s1 | 199.231 | 46.5674 | 0.274 | 5 | 1 | 22 | 68.76 |
CS(=O)(=O)NCCC1=NNC(=O)O1 | CS(=O)(=O)NCCc1n[nH]c(=O)o1 | false | CC1CCC(CCCC(C)(C)C)C1 | O=c1[nH]nco1 | 207.211 | 43.6742 | -1.5454 | 5 | 2 | 22 | 105.06 |
N=C1NC2=NSC(C#N)=C2CC1=O | N#Cc1snc2c1CC(=O)C(=N)N2 | false | CCC1CCC2CC(C)C(C)CC12 | N=C1Nc2nscc2CC1=O | 192.203 | 46.8894 | 0.52915 | 5 | 2 | 17 | 89.63 |
O=CC(=C1CC=CC1)C1=CN=CS1 | O=CC(=C1CC=CC1)c1cncs1 | false | CCC(C1CCCC1)C1CCCC1 | C1=CCC(=Cc2cncs2)C1 | 191.255 | 53.472 | 2.4456 | 3 | 0 | 22 | 29.96 |
CC12CC(CO1)C1=CC(Cl)=CN=C21 | CC12CC(CO1)c1cc(Cl)cnc12 | false | CC1CCC2C(C1)C1CCC2(C)C1 | c1cnc2c(c1)C1COC2C1 | 195.649 | 49.909 | 2.4677 | 2 | 0 | 23 | 22.12 |
NC1C(CC2=C1OC(N)=C2Cl)C#C | C#CC1Cc2c(oc(N)c2Cl)C1N | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2c(o1)CCC2 | 196.637 | 51.0858 | 1.3205 | 3 | 2 | 22 | 65.18 |
CNCC1=CN2SC=C(C)C2=NC1 | CNCC1=CN2SC=C(C)C2=NC1 | true | CCCC1CCC2C(C)CCC2C1 | C1=CN2SC=CC2=NC1 | 195.291 | 57.4987 | 1.3694 | 4 | 1 | 26 | 27.63 |
CC1CC2C3CC3OS(=O)(=O)C2N1 | CC1CC2C3CC3OS(=O)(=O)C2N1 | true | CC1CC2C3CC3CC(C)(C)C2C1 | O=S1(=O)OC2CC2C2CCNC21 | 203.263 | 46.3925 | 0.059 | 4 | 1 | 26 | 55.4 |
NCCC1NCC1C1=NC(=O)NS1 | NCCC1NCC1c1nc(=O)[nH]s1 | false | CCCC1CCC1C1CCC(C)C1 | O=c1nc(C2CNC2)s[nH]1 | 200.267 | 50.9378 | -0.7644 | 5 | 3 | 25 | 83.8 |
CC12CCNN=C1N1C=CSC1=N2 | CC12CCNN=C1N1C=CSC1=N2 | true | CC12CCCCC1C1CCCC1C2 | C1=CN2C(=NC3CCNN=C32)S1 | 194.263 | 54.4647 | 0.9415 | 5 | 1 | 23 | 39.99 |
CN1SC2=C(C1=O)C(C)(CO)CC2 | Cn1sc2c(c1=O)C(C)(CO)CC2 | false | CCC1(C)CCC2CC(C)C(C)C21 | O=c1[nH]sc2c1CCC2 | 199.275 | 52.3188 | 0.643 | 4 | 1 | 26 | 42.23 |
CNC(C#C)C1=C(N)SC=C1NC | C#CC(NC)c1c(NC)csc1N | false | CCC(CC)C1C(C)CCC1CC | c1ccsc1 | 195.291 | 58.9118 | 1.2657 | 4 | 3 | 26 | 50.08 |
CC(C)(NC(=S)NC(=N)CN)C#C | C#CC(C)(C)NC(=S)NC(=N)CN | false | CCC(C)CC(C)CC(C)(C)CC | 198.295 | 58.5625 | -0.20173 | 3 | 4 | 27 | 73.93 | |
CC1=CCC(O)C(C=C1)S(N)(=O)=O | CC1=CCC(O)C(S(N)(=O)=O)C=C1 | false | CC1CCC(C)C(C(C)(C)C)CC1 | C1=CCCCC=C1 | 203.263 | 50.416 | -0.0894 | 3 | 2 | 26 | 80.39 |
CN1C(=NN=C)C2CN2CS1(=O)=O | C=NN=C1C2CN2CS(=O)(=O)N1C | false | CCCC1C2CC2CC(C)(C)C1C | N=C1NS(=O)(=O)CN2CC12 | 202.239 | 49.0278 | -1.0826 | 5 | 0 | 23 | 65.11 |
CC1(CC(C1)ON=C)C1=NN=CS1 | C=NOC1CC(C)(c2nncs2)C1 | false | CCCC1CC(C)(C2CCCC2)C1 | c1nnc(C2CCC2)s1 | 197.263 | 50.917 | 1.5904 | 5 | 0 | 24 | 47.37 |
NC1CC#CS(=O)(=O)ONC(=O)C1 | NC1CC#CS(=O)(=O)ONC(=O)C1 | true | CC1CCCC(C)(C)CCC(C)C1 | O=C1CCCC#CS(=O)(=O)ON1 | 204.207 | 43.1329 | -1.554 | 5 | 2 | 21 | 98.49 |
CN=C1CNC(CCN1)S(C)(=O)=O | CN=C1CNC(S(C)(=O)=O)CCN1 | false | CCC1CCCC(C(C)(C)C)CC1 | N=C1CNCCCN1 | 205.283 | 52.6132 | -1.0317 | 4 | 2 | 28 | 70.56 |
CNC(CN)C1=CSC(=C1)C(O)=O | CNC(CN)c1csc(C(=O)O)c1 | false | CCC(CC)C1CCC(C(C)C)C1 | c1ccsc1 | 200.263 | 52.1334 | 0.6655 | 4 | 3 | 25 | 75.35 |
COS(=O)(=O)C12OC1CCC2CN | COS(=O)(=O)C12OC1CCC2CN | true | CCC1CCC2CC12C(C)(C)CC | C1CC2OC2C1 | 207.251 | 45.3112 | -0.5736 | 5 | 1 | 26 | 81.92 |
OC1C2C(C=CC2=NN=C)S1(=O)=O | C=NN=C1C=CC2C1C(O)S2(=O)=O | false | CCCC1CCC2C1C(C)C2(C)C | N=C1C=CC2C1CS2(=O)=O | 200.219 | 48.3286 | -0.6556 | 5 | 1 | 21 | 79.09 |
NC1=C(C=C(CCCO)S1)[N+]([O-])=O | Nc1sc(CCCO)cc1[N+](=O)[O-] | false | CCCCC1CC(C)C(C(C)C)C1 | c1ccsc1 | 202.235 | 50.7926 | 1.1634 | 5 | 2 | 23 | 89.39 |
CC1(CNC1)OC(C=O)S(N)(=O)=O | CC1(OC(C=O)S(N)(=O)=O)CNC1 | false | CCC(CC1(C)CCC1)C(C)(C)C | C1CNC1 | 208.239 | 45.3189 | -1.8216 | 5 | 2 | 25 | 98.49 |
C1CC2=NC=C(CC3=NOC1=C3)S2 | c1c2noc1CCc1ncc(s1)C2 | false | C1CC2CCC(C2)CC2CCC1C2 | c1c2noc1CCc1ncc(s1)C2 | 192.243 | 48.831 | 1.8205 | 4 | 0 | 21 | 38.92 |
CCC(O)C=CC1=NSC(C)=C1Cl | CCC(O)C=Cc1nsc(C)c1Cl | false | CCC(C)CCC1CCC(C)C1C | c1cnsc1 | 217.721 | 57.1928 | 2.88902 | 3 | 1 | 25 | 33.12 |
C=C1CC2OC2C(=C)C(=C)S1(=O)=O | C=C1C(=C)S(=O)(=O)C(=C)CC2OC12 | false | CC1C2CC2CC(C)C(C)(C)C1C | C=C1C(=C)S(=O)(=O)C(=C)CC2OC12 | 198.243 | 49.6178 | 1.1559 | 3 | 0 | 23 | 46.67 |
CC(C=O)C1CCS(=O)(=O)NN1C | CC(C=O)C1CCS(=O)(=O)NN1C | true | CCC(C)C1CCC(C)(C)CC1C | O=S1(=O)CCCNN1 | 206.267 | 48.3185 | -0.6401 | 4 | 1 | 27 | 66.48 |
CC1CNCCS(=O)(=O)CC2CC12 | CC1CNCCS(=O)(=O)CC2CC12 | true | CC1CCCCC(C)(C)CC2CC12 | O=S1(=O)CCNCCC2CC2C1 | 203.307 | 52.2845 | 0.2766 | 3 | 1 | 30 | 46.17 |
CN1CC(C)(NN=C)C1S(N)(=O)=O | C=NNC1(C)CN(C)C1S(N)(=O)=O | false | CCCC1(C)CC(C)C1C(C)(C)C | C1CNC1 | 206.271 | 50.6149 | -1.4897 | 5 | 2 | 27 | 87.79 |
CC1CC2CN(N)C(=S)N(C)CC12 | CC1CC2CN(N)C(=S)N(C)CC12 | true | CC1CC2CC(C)C2CC(C)C1C | S=C1NCC2CCC2CN1 | 199.323 | 56.8824 | 0.6646 | 2 | 1 | 30 | 32.5 |
C1CC2(NCCCC12)C1=CSC=C1 | c1cc(C23CCC2CCCN3)cs1 | false | C1CCC(C23CCCCC2CC3)C1 | c1cc(C23CCC2CCCN3)cs1 | 193.315 | 55.9577 | 2.7368 | 2 | 1 | 28 | 12.03 |
O=C1CC2C=CNC(=S)N2C=CO1 | O=C1CC2C=CNC(=S)N2C=CO1 | true | CC1CCCC2C(C)CCCC2C1 | O=C1CC2C=CNC(=S)N2C=CO1 | 196.231 | 50.3497 | 0.4769 | 3 | 1 | 21 | 41.57 |
CC(=C)C1CC11N2CC2CS1(=O)=O | C=C(C)C1CC12N1CC1CS2(=O)=O | false | CC(C)C1CC12C1CC1CC2(C)C | O=S1(=O)CC2CN2C12CC2 | 199.275 | 49.9328 | 0.3913 | 3 | 0 | 26 | 37.15 |
CS(=O)(=O)NOC1OCCC1C=C | C=CC1CCOC1ONS(C)(=O)=O | false | CCC1CCCC1CCC(C)(C)C | C1CCOC1 | 207.251 | 47.1085 | 0.0158 | 4 | 1 | 26 | 64.63 |
CC=CC(COC=C)C1=NSC=N1 | C=COCC(C=CC)c1ncsn1 | false | CCCCC(CCC)C1CCCC1 | c1ncsn1 | 196.275 | 53.613 | 2.3579 | 4 | 0 | 25 | 35.01 |
CC1ON(C2COC12)C(=S)NN=C | C=NNC(=S)N1OC(C)C2OCC21 | false | CCCC(C)C1CC(C)C2CCC21 | C1OC2CONC12 | 201.251 | 51.1967 | -0.1204 | 4 | 1 | 24 | 46.09 |
CC1=NSN(C(=C)CC2CC2)C1=N | C=C(CC1CC1)n1snc(C)c1=N | false | CC1CCC(C(C)CC2CC2)C1C | C=C(CC1CC1)n1sncc1=N | 195.291 | 53.3667 | 2.00329 | 4 | 1 | 26 | 41.67 |
CON1C=NSC1=NC(C)CC=O | COn1cnsc1=NC(C)CC=O | false | CCCC(C)CC1CCCC1CC | N=c1[nH]cns1 | 201.251 | 48.314 | -0.1188 | 6 | 0 | 24 | 56.48 |
C=C1C=COCOC(C#N)S1(=O)=O | C=C1C=COCOC(C#N)S1(=O)=O | true | CCC1CCCCCC(C)C1(C)C | C=C1C=COCOCS1(=O)=O | 201.203 | 43.6378 | 0.28258 | 5 | 0 | 20 | 76.39 |
CCOCOC(C)C(=C)S(C)(=O)=O | C=C(C(C)OCOCC)S(C)(=O)=O | false | CCCCCC(C)C(C)C(C)(C)C | 208.279 | 51.0238 | 0.9438 | 4 | 0 | 29 | 52.6 | |
CC1N2CC(C)(C2)S(=O)(=O)C1(C)O | CC1N2CC(C)(C2)S(=O)(=O)C1(C)O | true | CC1C2CC(C)(C2)C(C)(C)C1(C)C | O=S1(=O)CCN2CC1C2 | 205.279 | 48.9836 | -0.4139 | 4 | 1 | 28 | 57.61 |
CC1=NN2C(=N1)C(Cl)=C(C)NC2=O | Cc1nc2c(Cl)c(C)[nH]c(=O)n2n1 | false | CC1CC2C(C)CC(C)C(C)C2C1 | O=c1[nH]ccc2ncnn12 | 198.613 | 48.0917 | 0.68784 | 4 | 1 | 20 | 63.05 |
CC1OC1C1CN2C=C(C)C(Cl)=C12 | Cc1cn2c(c1Cl)C(C1OC1C)C2 | false | CC1CC2CC(C3CC3C)C2C1C | c1cc2n(c1)CC2C1CO1 | 197.665 | 51.255 | 2.33442 | 2 | 0 | 25 | 17.46 |
CC1(C)CC2OC2S(=O)(=O)C2NC12 | CC1(C)CC2OC2S(=O)(=O)C2NC21 | false | CC1(C)CC2CC2C(C)(C)C2CC21 | O=S1(=O)C2NC2CCC2OC21 | 203.263 | 46.6905 | -0.1461 | 4 | 1 | 26 | 68.61 |
CC1N(C)CC(=N)NC2=C1SN=C2 | CC1c2sncc2NC(=N)CN1C | false | CC1CC(C)C(C)C2CCCC2C1 | N=C1CNCc2sncc2N1 | 196.279 | 54.5084 | 1.53867 | 4 | 2 | 25 | 52.01 |
CN1CC2C=CC3C(NS2(=O)=O)C13 | CN1CC2C=CC3C(NS2(=O)=O)C31 | false | CC1CC2CCC3C(CC2(C)C)C13 | O=S1(=O)NC2C3C=CC1CNC32 | 200.263 | 48.6795 | -0.8434 | 3 | 1 | 25 | 49.41 |
CCC1=CC(Cl)=C2C(CN12)N1CC1 | CCc1cc(Cl)c2n1CC2N1CC1 | false | CCC1CC(C)C2C(C3CC3)CC12 | c1cc2n(c1)CC2N1CC1 | 196.681 | 53.134 | 2.0742 | 2 | 0 | 26 | 7.94 |
CCON=CS(=O)(=O)NCCCN | CCON=CS(=O)(=O)NCCCN | true | CCCCCC(C)(C)CCCCC | 209.271 | 50.7119 | -0.7656 | 5 | 2 | 28 | 93.78 | |
C=C1OC2=CSC(OCCC#C1)=C2 | C=C1C#CCCOc2cc(cs2)O1 | false | CC1CCCCCC2CCC(C1)C2 | C=C1C#CCCOc2cc(cs2)O1 | 192.239 | 51.975 | 2.4265 | 3 | 0 | 21 | 18.46 |
CC(=NO)C1(O)CC2=C(C1)N=NS2 | CC(=NO)C1(O)Cc2nnsc2C1 | false | CCC(C)C1(C)CC2CCCC2C1 | C1Cc2nnsc2C1 | 199.235 | 47.1623 | 0.2179 | 6 | 2 | 22 | 78.6 |
CNCC(C)=C(C)C1=NSC=C1Cl | CNCC(C)=C(C)c1nscc1Cl | false | CCCC(C)C(C)C1CCCC1C | c1cnsc1 | 216.737 | 59.3187 | 2.8093 | 3 | 1 | 26 | 24.92 |
CC1NC(CO)C2=C1C=C(CO)S2 | CC1NC(CO)c2sc(CO)cc21 | false | CCC1CC2C(C)CC(CC)C2C1 | c1cc2c(s1)CNC2 | 199.275 | 51.6193 | 0.938 | 4 | 3 | 26 | 52.49 |
C(NC1=CN=CS1)C1=COCCC1 | C1=C(CNc2cncs2)CCCO1 | false | C1CCC(CCC2CCCC2)CC1 | C1=C(CNc2cncs2)CCCO1 | 196.275 | 53.8727 | 2.2493 | 4 | 1 | 25 | 34.15 |
CN1C=C2C(C)=COC2=NNC1=S | Cc1coc2c1=CN(C)C(=S)NN=2 | false | CC1CCC2CCC(C)C2CC1C | S=C1NC=c2ccoc2=NN1 | 195.247 | 52.1877 | -0.31948 | 3 | 1 | 22 | 40.77 |
CC12OC1C(O)C(=C)C2S(N)(=O)=O | C=C1C(O)C2OC2(C)C1S(N)(=O)=O | false | CC1C(C)C(C(C)(C)C)C2(C)CC12 | C=C1CC2OC2C1 | 205.235 | 45.32 | -1.2683 | 4 | 2 | 24 | 92.92 |
CN(C(=C)CC1CC1N)S(C)(=O)=O | C=C(CC1CC1N)N(C)S(C)(=O)=O | false | CC1CC1CC(C)C(C)C(C)(C)C | C1CC1 | 204.295 | 52.4462 | 0.1288 | 3 | 1 | 29 | 63.4 |
[O-][N+](=O)C1=NC=C(CCC2CN2)S1 | O=[N+]([O-])c1ncc(CCC2CN2)s1 | false | CC(C)C1CCC(CCC2CC2)C1 | c1ncc(CCC2CN2)s1 | 199.235 | 48.8801 | 0.9557 | 5 | 1 | 22 | 77.97 |
CC=COS(=O)(=O)C1COCC=C1 | CC=COS(=O)(=O)C1C=CCOC1 | false | CCCCC(C)(C)C1CCCCC1 | C1=CCOCC1 | 204.247 | 48.5658 | 0.8214 | 4 | 0 | 25 | 52.6 |
CNC1CC1(C)CC=CS(C)(=O)=O | CNC1CC1(C)CC=CS(C)(=O)=O | true | CCC1CC1(C)CCCC(C)(C)C | C1CC1 | 203.307 | 54.1725 | 0.9328 | 3 | 1 | 30 | 46.17 |
CCC1=CC2N3CC2(O)S(=O)(=O)C13 | CCC1=CC2N3CC2(O)S(=O)(=O)C13 | true | CCC1CC2C3CC2(C)C(C)(C)C13 | O=S1(=O)C2CN3C2C=CC31 | 201.247 | 46.5256 | -0.5363 | 4 | 1 | 24 | 57.61 |
CC1C(CCS(N)(=O)=O)ON=C1C | CC1=NOC(CCS(N)(=O)=O)C1C | false | CC1CCC(CCC(C)(C)C)C1C | C1=NOCC1 | 206.267 | 49.7372 | 0.0758 | 4 | 1 | 27 | 81.75 |
OC1(CS(=O)(=O)C=C)CCC2CC12 | C=CS(=O)(=O)CC1(O)CCC2CC21 | false | CCC(C)(C)CC1(C)CCC2CC21 | C1CC2CC2C1 | 202.275 | 49.7646 | 0.7057 | 3 | 1 | 27 | 54.37 |
CC#CC1=CC=C(OC(=O)C#C)S1 | C#CC(=O)Oc1ccc(C#CC)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1ccsc1 | 190.223 | 51.339 | 1.6581 | 3 | 0 | 19 | 26.3 |
CC1OC1C1CN2SC(=O)N=C2N1 | CC1OC1C1Cn2sc(=O)nc2N1 | false | CC1CC2CC(C3CC3C)CC2C1 | O=c1nc2n(s1)CC(C1CO1)N2 | 199.235 | 48.1197 | -0.1138 | 6 | 1 | 22 | 59.45 |
CC(N)CC(CCO)C1=CSC=N1 | CC(N)CC(CCO)c1cscn1 | false | CCCC(CC(C)C)C1CCCC1 | c1cscn1 | 200.307 | 54.8242 | 1.3464 | 4 | 2 | 29 | 59.14 |
COC1=CC2CC2N(N)C(=S)N1N | COC1=CC2CC2N(N)C(=S)N1N | true | CCC1CC2CC2C(C)C(C)C1C | S=C1NC=CC2CC2N1 | 200.267 | 51.6378 | -0.4874 | 4 | 2 | 25 | 67.75 |
NC1=NN2C(=CC(Cl)=C2C#C)C=C1 | C#Cc1c(Cl)cc2ccc(N)nn12 | false | CCC1C(C)CC2CCC(C)CC21 | c1cnn2cccc2c1 | 191.621 | 52.5494 | 1.5512 | 3 | 1 | 19 | 43.32 |
CC1=NOCON1C1=CSC=C1Cl | CC1=NOCON1c1cscc1Cl | false | CC1CCCCC1C1CCCC1C | C1=NOCON1c1ccsc1 | 218.665 | 51.954 | 2.4606 | 5 | 0 | 20 | 34.06 |
CONC(=S)NC1=NCC(=C)C1N | C=C1CN=C(NC(=S)NOC)C1N | false | CCCC(C)CC1CCC(C)C1C | C=C1CC=NC1 | 200.267 | 55.2958 | -0.6925 | 4 | 3 | 25 | 71.67 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.