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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(C)OC1=C(C)C(C)=C(N)S1 | CCC(C)Oc1sc(N)c(C)c1C | false | CCC(C)CC1CC(C)C(C)C1C | c1ccsc1 | 199.319 | 58.5864 | 3.12444 | 3 | 1 | 30 | 35.25 |
NN=C1CCC2=C1C1=C(C2)SN=C1 | NN=C1CCC2=C1c1cnsc1C2 | false | CCC1CCC2CC3CCCC3C12 | N=C1CCC2=C1c1cnsc1C2 | 191.259 | 53.5944 | 1.5613 | 4 | 1 | 22 | 51.27 |
CNCCN1SN=C(CC=O)C1=N | CNCCn1snc(CC=O)c1=N | false | CCCCC1CCC(CCC)C1C | N=c1cns[nH]1 | 200.267 | 49.6534 | -0.61513 | 6 | 2 | 25 | 70.77 |
CC12CC(N1)C1=C(Cl)C=NN1C2=O | CC12CC(N1)c1c(Cl)cnn1C2=O | false | CC1CCC2C1C1CC(C)(C1)C2C | O=C1C2CC(N2)c2ccnn21 | 197.625 | 46.7622 | 0.9834 | 4 | 1 | 21 | 46.92 |
ClC1=C2NC(CCCN2C=C1)C#N | N#CC1CCCn2ccc(Cl)c2N1 | false | CCC1CCCC2CCC(C)C2C1 | c1cc2n(c1)CCCCN2 | 195.653 | 51.6997 | 2.23938 | 3 | 1 | 23 | 40.75 |
CC1NS(=O)(=O)C11CC=CC1(C)O | CC1NS(=O)(=O)C12CC=CC2(C)O | false | CC1CC(C)(C)C12CCCC2(C)C | O=S1(=O)NCC12CC=CC2 | 203.263 | 48.6293 | -0.2424 | 3 | 2 | 26 | 66.4 |
CC1COCC2=C(C)OC(S2)=NN1 | CC1=C2COCC(C)NN=C(O1)S2 | false | CC1CCCC2CC(CC1)CC2C | C1=C2COCCNN=C(O1)S2 | 200.263 | 52.2277 | 1.2606 | 5 | 1 | 25 | 42.85 |
CC1N(NC2=CSC=C12)C(=O)CN | CC1c2cscc2NN1C(=O)CN | false | CCC(C)C1CC2CCCC2C1C | c1scc2c1CNN2 | 197.263 | 52.2571 | 0.9369 | 4 | 2 | 24 | 58.36 |
COC=C(CN)C1=CSC(N)=C1N | COC=C(CN)c1csc(N)c1N | false | CCCC(CC)C1CCC(C)C1C | c1ccsc1 | 199.279 | 57.1842 | 0.8585 | 5 | 3 | 26 | 87.29 |
CC1C2CC(O2)(C=CCO)S1(=O)=O | CC1C2CC(C=CCO)(O2)S1(=O)=O | false | CCCCC12CC(C1)C(C)C2(C)C | O=S1(=O)CC2CC1O2 | 204.247 | 46.8286 | -0.163 | 4 | 1 | 25 | 63.6 |
OC1=C2CNN=CCC=CC(S1)=C2 | Oc1sc2cc1CNN=CCC=C2 | false | CC1CC2CCCCCCCC1C2 | C1=Cc2cc(cs2)CNN=CC1 | 194.259 | 54.9665 | 1.946 | 4 | 2 | 23 | 44.62 |
NC1=CC(=N)C(=CN1)S(=O)(=O)C=O | N=c1cc(N)[nH]cc1S(=O)(=O)C=O | false | CCC(C)(C)C1CCC(C)CC1C | N=c1cc[nH]cc1 | 201.207 | 44.9961 | -0.95973 | 5 | 3 | 20 | 116.87 |
NS(=O)(=O)CC1(C=COC=C1)C#C | C#CC1(CS(N)(=O)=O)C=COC=C1 | false | CCC1(CC(C)(C)C)CCCCC1 | C1=COC=CC1 | 199.231 | 48.6052 | -0.0479 | 3 | 1 | 22 | 69.39 |
CC(C1CN1)C(=C)S(=O)(=O)NC=N | C=C(C(C)C1CN1)S(=O)(=O)NC=N | false | CCCC(C)(C)C(C)C(C)C1CC1 | C1CN1 | 203.267 | 50.9339 | -0.36553 | 4 | 3 | 26 | 91.96 |
OCC1C(CC1C1=NN=NS1)C#C | C#CC1CC(c2nnns2)C1CO | false | CCC1CC(C2CCCC2)C1CC | C1CC(c2nnns2)C1 | 195.247 | 47.9608 | 0.2783 | 5 | 1 | 22 | 58.9 |
O=CNCC12OC1CC1=CSC=C21 | O=CNCC12OC1Cc1cscc12 | false | CCCCC12CC1CC1CCCC12 | c1scc2c1CC1OC21 | 195.243 | 48.6407 | 0.6443 | 3 | 1 | 22 | 41.63 |
CCN1CC1(C)C1=NSN(C)C1=O | CCN1CC1(C)c1nsn(C)c1=O | false | CCC1CC1(C)C1CCC(C)C1C | O=c1[nH]snc1C1CN1 | 199.279 | 51.954 | 0.3925 | 5 | 0 | 26 | 37.9 |
CCC(NCC=CC)=CS(O)(=O)=O | CC=CCNC(=CS(=O)(=O)O)CC | false | CCCCCC(CC)CC(C)(C)C | 205.279 | 52.7393 | 1.2913 | 3 | 2 | 28 | 66.4 | |
NC1CCCC1(O)C1=CNC(=O)S1 | NC1CCCC1(O)c1c[nH]c(=O)s1 | false | CC1CCC(C2(C)CCCC2C)C1 | O=c1[nH]cc(C2CCCC2)s1 | 200.263 | 50.6629 | 0.1352 | 4 | 3 | 25 | 79.11 |
COC1=CN2C(=C1)C1NC1S2(=O)=O | COc1cc2n(c1)S(=O)(=O)C1NC21 | false | CCC1CC2C3CC3C(C)(C)C2C1 | O=S1(=O)C2NC2c2cccn21 | 200.219 | 44.9665 | -0.3414 | 5 | 1 | 21 | 70.24 |
C=C1CC2C=CCC2=NNS1(=O)=O | C=C1CC2C=CCC2=NNS1(=O)=O | true | CC1CC2CCCC2CCC1(C)C | C=C1CC2C=CCC2=NNS1(=O)=O | 198.247 | 50.4945 | 0.7553 | 3 | 1 | 23 | 58.53 |
CC1(CN2C1CONC2=S)N1CC1 | CC1(N2CC2)CN2C(=S)NOCC21 | false | CC1CCCC2C1CC2(C)C1CC1 | S=C1NOCC2C(N3CC3)CN12 | 199.279 | 52.1577 | -0.4354 | 3 | 1 | 26 | 27.51 |
CC(C)C1OC2=C(Cl)C=C(N)C=C12 | CC(C)C1Oc2c(Cl)cc(N)cc21 | false | CC1CC(C)C2CC(C(C)C)C2C1 | c1ccc2c(c1)CO2 | 197.665 | 54.0714 | 3.0117 | 2 | 1 | 25 | 35.25 |
C=CC1NC2=C(SNC2=O)C1C=C | C=CC1Nc2c(s[nH]c2=O)C1C=C | false | CCC1CC2C(C)CCC2C1CC | O=c1[nH]sc2c1NCC2 | 194.259 | 55.4854 | 1.6861 | 3 | 2 | 23 | 44.89 |
NS(=O)(=O)NCCC=CC(=O)NO | NS(=O)(=O)NCCC=CC(=O)NO | true | CCC(C)CCCCCC(C)(C)C | 209.227 | 44.7961 | -1.7688 | 4 | 4 | 24 | 121.52 | |
OC1C2NC(=S)NNCC2=CC1=O | O=C1C=C2CNNC(=S)NC2C1O | false | CC1CCCC2CC(C)C(C)C2C1 | O=C1C=C2CNNC(=S)NC2C1 | 199.235 | 49.7569 | -1.7927 | 4 | 4 | 22 | 73.39 |
CCCC12OCC1S(=O)(=O)CC2=C | C=C1CS(=O)(=O)C2COC12CCC | false | CCCC12CCC1C(C)(C)CC2C | C=C1CS(=O)(=O)C2COC12 | 202.275 | 50.3058 | 0.9087 | 3 | 0 | 27 | 43.37 |
CC1C2=CC(Cl)=CN2NC11COC1 | CC1c2cc(Cl)cn2NC12COC2 | false | CC1CC2CC3(CCC3)C(C)C2C1 | c1cc2n(c1)NC1(COC1)C2 | 198.653 | 50.7677 | 1.5711 | 3 | 1 | 24 | 26.19 |
CC(C=C(C)C1=CN=NS1)C(C)=O | CC(=O)C(C)C=C(C)c1cnns1 | false | CC(C)C(C)CC(C)C1CCCC1 | c1csnn1 | 196.275 | 53.405 | 2.1665 | 4 | 0 | 25 | 42.85 |
CC1CC2(N)C(N1C)C1=CSC=C21 | CC1CC2(N)c3cscc3C2N1C | false | CC1CC2(C)C3CCCC3C2C1C | c1scc2c1C1CCNC21 | 194.303 | 54.7674 | 1.6808 | 3 | 1 | 27 | 29.26 |
CC(N)(CCCN)C1=C(O)SC=C1 | CC(N)(CCCN)c1ccsc1O | false | CCCCC(C)(C)C1CCCC1C | c1ccsc1 | 200.307 | 55.8116 | 1.3665 | 4 | 3 | 29 | 72.27 |
CC1=C(NC(=S)N(O)C1(C)C)C=O | CC1=C(C=O)NC(=S)N(O)C1(C)C | false | CCC1CC(C)C(C)C(C)(C)C1C | S=C1NC=CCN1 | 200.263 | 52.2022 | 0.8172 | 3 | 2 | 25 | 52.57 |
COC1=C(N)C2=C(OC3CN2C3)S1 | COc1sc2c(c1N)N1CC(C1)O2 | false | CCC1CC2CC3CC(C3)C2C1C | c1cc2c(s1)OC1CN2C1 | 198.247 | 51.9124 | 0.9199 | 5 | 1 | 23 | 47.72 |
C=NOS(=O)(=O)CC=C1CON=C1 | C=NOS(=O)(=O)CC=C1C=NOC1 | false | CCCC(C)(C)CCC1CCCC1 | C=C1C=NOC1 | 204.207 | 46.9478 | -0.1092 | 6 | 0 | 21 | 77.32 |
CCCCOCC(=C)CS(C)(=O)=O | C=C(COCCCC)CS(C)(=O)=O | false | CCCCCCC(C)CC(C)(C)C | 206.307 | 54.5778 | 1.4039 | 3 | 0 | 31 | 43.37 | |
CS(=O)(=O)CNC1=NOC(N)=C1O | CS(=O)(=O)CNc1noc(N)c1O | false | CC1CCC(CCC(C)(C)C)C1C | c1cnoc1 | 207.211 | 45.9137 | -0.6236 | 7 | 3 | 22 | 118.45 |
CC(CO)OCC1(CC1)NC(N)=S | CC(CO)OCC1(NC(N)=S)CC1 | false | CCC(C)CCC1(CC(C)C)CC1 | C1CC1 | 204.295 | 54.3859 | -0.2504 | 3 | 3 | 29 | 67.51 |
CC(N1C(=O)SN=C1C#C)C(O)=O | C#Cc1nsc(=O)n1C(C)C(=O)O | false | CCC1CCC(C)C1C(C)C(C)C | O=c1[nH]cns1 | 198.203 | 46.6558 | -0.0683 | 5 | 1 | 19 | 72.19 |
CC1=C2C(CN)C(CN)N2SC1=O | Cc1c2n(sc1=O)C(CN)C2CN | false | CCC1C(CC)C2C(C)C(C)CC12 | O=c1cc2n(s1)CC2 | 199.279 | 53.2028 | -0.22608 | 5 | 2 | 26 | 74.04 |
ClC1=CN=C2N=CC(=C)C(=O)C2=C1 | C=C1C=Nc2ncc(Cl)cc2C1=O | false | CC1CCC2CCC(C)C(C)C2C1 | C=C1C=Nc2ncccc2C1=O | 192.605 | 50.8695 | 2.1898 | 3 | 0 | 18 | 42.32 |
CC1CC=C(C)OS(=O)(=O)C11CN1 | CC1=CCC(C)C2(CN2)S(=O)(=O)O1 | false | CC1CCC(C)C2(CC2)C(C)(C)C1 | O=S1(=O)OC=CCCC12CN2 | 203.263 | 48.2765 | 0.5759 | 4 | 1 | 26 | 65.31 |
CC(CO)NCC=C(C)S(N)(=O)=O | CC(=CCNC(C)CO)S(N)(=O)=O | false | CCC(C)CCCC(C)C(C)(C)C | 208.283 | 51.4147 | -0.8509 | 4 | 3 | 29 | 92.42 | |
COCOC1=C(N)SC(COC)=C1 | COCOc1cc(COC)sc1N | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 203.263 | 51.9484 | 1.4594 | 5 | 1 | 26 | 53.71 |
CC(=O)C(=CN)S(=O)(=O)N(O)C=N | CC(=O)C(=CN)S(=O)(=O)N(O)C=N | true | CCC(C)C(C)(C)C(CC)C(C)C | 207.211 | 44.2804 | -0.99643 | 6 | 3 | 22 | 124.55 | |
O=C1OC=C2C11NCC1NS2(=O)=O | O=C1OC=C2C13NCC3NS2(=O)=O | false | CC1CCC2C(C)(C)CC3CCC132 | O=C1OC=C2C13NCC3NS2(=O)=O | 202.191 | 40.7522 | -1.9718 | 5 | 2 | 19 | 84.5 |
ON=CC1=C(C=CC#N)C(=N)SN1 | N#CC=Cc1c(C=NO)[nH]sc1=N | false | CCCCC1C(C)CCC1CCC | N=c1cc[nH]s1 | 194.219 | 48.5519 | 0.90055 | 5 | 3 | 19 | 96.02 |
NCC1(N)C(=C)OC2=C1C=C(N)S2 | C=C1Oc2sc(N)cc2C1(N)CN | false | CCC1(C)C(C)CC2CC(C)CC21 | C=C1Cc2ccsc2O1 | 197.263 | 53.4192 | 0.3491 | 5 | 3 | 24 | 87.29 |
CNC(CN)C1=C(SC(=O)O1)C=C | C=Cc1sc(=O)oc1C(CN)NC | false | CCC(CC)C1CC(C)CC1CC | O=c1occs1 | 200.263 | 53.8011 | 0.5635 | 5 | 2 | 25 | 68.26 |
COC1CC2=C(N)SC(C)=C2C1=C | C=C1c2c(C)sc(N)c2CC1OC | false | CCC1CC2C(C)CC(C)C2C1C | C=C1CCc2cscc21 | 195.287 | 57.0034 | 2.22302 | 3 | 1 | 26 | 35.25 |
C=C1CNS(=O)(=O)C2=CCC3CC123 | C=C1CNS(=O)(=O)C2=CCC3CC123 | true | CC1CCC(C)(C)C2CCC3CC132 | C=C1CNS(=O)(=O)C2=CCC3CC123 | 197.259 | 49.3025 | 0.7695 | 2 | 1 | 24 | 46.17 |
O=S1(=O)CC=NN1CC1CC=NN1 | O=S1(=O)CC=NN1CC1CC=NN1 | true | CC1(C)CCCC1CC1CCCC1 | O=S1(=O)CC=NN1CC1CC=NN1 | 202.239 | 49.0175 | -1.0347 | 5 | 1 | 23 | 74.13 |
COC(C=C)C(C#C)N(C)C(N)=S | C#CC(C(C=C)OC)N(C)C(N)=S | false | CCC(CC)C(CC)C(C)C(C)C | 198.291 | 58.1634 | 0.3646 | 2 | 1 | 27 | 38.49 | |
CC1C(CO)C=CNC(=S)NC1=N | CC1C(=N)NC(=S)NC=CC1CO | false | CCC1CCCC(C)CC(C)C1C | N=C1CCC=CNC(=S)N1 | 199.279 | 55.4759 | 0.19967 | 3 | 4 | 26 | 68.14 |
NN=C1SNC(CC2CNC2)=C1Cl | NN=c1s[nH]c(CC2CNC2)c1Cl | false | CCC1CCC(CC2CCC2)C1C | N=c1cc(CC2CNC2)[nH]s1 | 218.713 | 53.4938 | 0.2659 | 4 | 3 | 24 | 66.2 |
CCC#CC1CNN=C2SN=CN12 | CCC#CC1CNN=C2SN=CN21 | false | CCCCC1CCCC2CCCC12 | C1=NSC2=NNCCN12 | 194.263 | 55.2147 | 0.6347 | 5 | 1 | 23 | 39.99 |
ON1C=NNCC2=NC=CC(Cl)=C12 | ON1C=NNCc2nccc(Cl)c21 | false | CC1CCCCC2CCCC(C)C12 | C1=NNCc2ncccc2N1 | 198.613 | 48.8442 | 0.9771 | 5 | 2 | 20 | 60.75 |
CC(C)=COC1CCC2=C1SC=N2 | CC(C)=COC1CCc2ncsc21 | false | CC(C)CCC1CCC2CCCC21 | c1nc2c(s1)CCC2 | 195.287 | 53.692 | 3.0707 | 3 | 0 | 26 | 22.12 |
CNC=C(N=C(N)C#C)S(O)(=O)=O | C#CC(N)=NC(=CNC)S(=O)(=O)O | false | CCCC(CC(C)CC)C(C)(C)C | 203.223 | 49.1467 | -1.1171 | 4 | 3 | 22 | 104.78 | |
COC(=NCC1=NSC=C1)N(C)C | COC(=NCc1ccsn1)N(C)C | false | CCC(CCC1CCCC1)C(C)C | c1cnsc1 | 199.279 | 53.949 | 1.2071 | 4 | 0 | 26 | 37.72 |
CC12CS(=O)(=O)NOC11CC1CN2 | CC12CS(=O)(=O)NOC13CC3CN2 | false | CC1(C)CCC23CC2CCC3(C)C1 | O=S1(=O)CC2NCC3CC32ON1 | 204.251 | 45.2532 | -1.0284 | 4 | 2 | 25 | 67.43 |
C=C1NC(=S)N(C=O)C=COC=C1 | C=C1C=COC=CN(C=O)C(=S)N1 | false | CCC1CCCCCC(C)CC1C | C=C1C=COC=CNC(=S)N1 | 196.231 | 52.1417 | 0.8481 | 3 | 1 | 21 | 41.57 |
CNC(NC(C#C)S(C)(=O)=O)=NC | C#CC(NC(=NC)NC)S(C)(=O)=O | false | CCC(CC)CC(CC)C(C)(C)C | 203.267 | 53.0192 | -1.2149 | 3 | 2 | 26 | 70.56 | |
CC(O)C1C(O)CC2=C1C(O)=CS2 | CC(O)C1c2c(O)csc2CC1O | false | CC(C)C1C(C)CC2CCC(C)C21 | c1cc2c(s1)CCC2 | 200.259 | 50.1164 | 0.8351 | 4 | 3 | 25 | 60.69 |
CC1(C)OCC1(O)C=CNC(N)=S | CC1(C)OCC1(O)C=CNC(N)=S | true | CC(C)CCCC1(C)CCC1(C)C | C1COC1 | 202.279 | 54.0419 | -0.1268 | 3 | 3 | 27 | 67.51 |
CCCC(N)C1=NOS(=O)(=O)CC1 | CCCC(N)C1=NOS(=O)(=O)CC1 | true | CCCC(C)C1CCC(C)(C)CC1 | O=S1(=O)CCC=NO1 | 206.267 | 49.8072 | 0.2199 | 5 | 1 | 27 | 81.75 |
NC1=NSC2=C1NC1=C2C(O)CC1 | Nc1nsc2c3c([nH]c12)CCC3O | false | CC1CCC2C1CC1CCC(C)C12 | c1nsc2c3c([nH]c12)CCC3 | 195.247 | 51.6639 | 1.1862 | 4 | 3 | 22 | 74.93 |
OC(C#CC=CC=O)C1=CSC=C1 | O=CC=CC#CC(O)c1ccsc1 | false | CCCCCCC(C)C1CCCC1 | c1ccsc1 | 192.239 | 52.2588 | 1.54 | 3 | 1 | 21 | 37.3 |
CCNC1=C(OC(=O)NC)C=CS1 | CCNc1sccc1OC(=O)NC | false | CCCC1CCCC1CC(C)CC | c1ccsc1 | 200.263 | 53.5664 | 1.8981 | 4 | 2 | 25 | 50.36 |
CC1CC23C(CC=C2C)N3C(=S)N1 | CC1=CCC2N3C(=S)NC(C)CC123 | false | CC1CC(C)C2C3CCC(C)C32C1 | S=C1NCCC23C=CCC2N13 | 194.303 | 56.5447 | 1.4261 | 1 | 1 | 27 | 15.04 |
CC1C2CNC(=O)CN1CS2(=O)=O | CC1C2CNC(=O)CN1CS2(=O)=O | true | CC1CCC2C(C)C(C1)CC2(C)C | O=C1CN2CC(CN1)S(=O)(=O)C2 | 204.251 | 46.7525 | -1.4388 | 4 | 1 | 25 | 66.48 |
CNCC1=C(SN=C1C(C)=C)C=O | C=C(C)c1nsc(C=O)c1CNC | false | CCCC1C(CC)CCC1C(C)C | c1cnsc1 | 196.275 | 54.9732 | 1.7081 | 4 | 1 | 25 | 41.99 |
CN1CCC2(COC2)N(C)NC1=S | CN1CCC2(COC2)N(C)NC1=S | true | CC1CCC2(CCC2)C(C)CC1C | S=C1NCCC2(COC2)NN1 | 201.295 | 54.2937 | -0.1878 | 3 | 1 | 28 | 27.74 |
CC=C1COS(=O)(=O)C=C(CO)C1 | CC=C1COS(=O)(=O)C=C(CO)C1 | true | CCC1CCC(C)(C)CC(CC)C1 | C=C1CC=CS(=O)(=O)OC1 | 204.247 | 48.4146 | 0.559 | 4 | 1 | 25 | 63.6 |
CC1=NNCCNC2=C(Cl)C=C1N2 | CC1=NNCCNc2[nH]c1cc2Cl | false | CC1CC2CC1CCCCCC2C | C1=NNCCNc2ccc1[nH]2 | 198.657 | 54.5061 | 1.4072 | 3 | 3 | 24 | 52.21 |
C=NOCC1=NC2=C(COC2=C)S1 | C=NOCc1nc2c(s1)COC2=C | false | CCCCC1CC2CCC(C)C2C1 | C=C1OCc2scnc21 | 196.231 | 50.275 | 1.7762 | 5 | 0 | 21 | 43.71 |
CC1CC(CS(=O)(=O)N1N)C(C)=C | C=C(C)C1CC(C)N(N)S(=O)(=O)C1 | false | CC(C)C1CC(C)C(C)C(C)(C)C1 | O=S1(=O)CCCCN1 | 204.295 | 52.1962 | 0.4764 | 3 | 1 | 29 | 63.4 |
CON1SN=C2C(C)CCCN=C12 | CON1SN=C2C1=NCCCC2C | false | CCC1CCC2C(C)CCCCC12 | C1CCC2=NSNC2=NC1 | 199.279 | 54.574 | 1.696 | 5 | 0 | 26 | 37.19 |
CCC1CCC(C)N(N1)S(N)(=O)=O | CCC1CCC(C)N(S(N)(=O)=O)N1 | false | CCC1CCC(C)C(C(C)(C)C)C1 | C1CCNNC1 | 207.299 | 50.8569 | -0.0426 | 3 | 2 | 30 | 75.43 |
CC1=C(C)C(CN2CCN=C2)=CS1 | Cc1scc(CN2C=NCC2)c1C | false | CC1CCC(CC2CCCC2)C1C | C1=NCCN1Cc1ccsc1 | 194.303 | 57.562 | 2.20884 | 3 | 0 | 27 | 15.6 |
CC1OCC2=NC=CN=C2S1(=O)=O | CC1OCc2nccnc2S1(=O)=O | false | CC1CCC2CCCCC2C1(C)C | O=S1(=O)COCc2nccnc21 | 200.219 | 43.4688 | 0.1265 | 5 | 0 | 21 | 69.15 |
NC(=S)N1CCC2(NC2C=N1)C#C | C#CC12CCN(C(N)=S)N=CC1N2 | false | CCC12CCC(C(C)C)CCC1C2 | C1=NNCCC2NC12 | 194.263 | 55.0881 | -0.7347 | 3 | 2 | 23 | 63.56 |
NC1=C(C#CCO)C2=C(O1)SN=N2 | Nc1oc2snnc2c1C#CCO | false | CCCCC1C(C)CC2CCCC21 | c1cc2nnsc2o1 | 195.203 | 48.0572 | 0.2103 | 6 | 2 | 18 | 85.17 |
CC1=C(Cl)C(=O)OC(O)=C1NC=N | Cc1c(NC=N)c(O)oc(=O)c1Cl | false | CCCC1C(C)CC(C)C(C)C1C | O=c1cccco1 | 202.597 | 48.7962 | 1.32619 | 4 | 3 | 20 | 86.32 |
CN=C1SNC(CCC2(O)CC2)=N1 | CN=c1nc(CCC2(O)CC2)[nH]s1 | false | CCC1CCC(CCC2(C)CC2)C1 | N=c1nc(CCC2CC2)[nH]s1 | 199.279 | 50.4565 | 0.4592 | 4 | 2 | 26 | 61.27 |
C1C2OC=NN=C(C12)C1=NSC=C1 | C1=NN=C(c2ccsn2)C2CC2O1 | false | C1CCC(C2CCCCC3CC32)C1 | C1=NN=C(c2ccsn2)C2CC2O1 | 193.231 | 50.123 | 1.2942 | 5 | 0 | 20 | 46.84 |
OCC(=O)C1=C(CCC#N)SC=N1 | N#CCCc1scnc1C(=O)CO | false | CCCCC1CCCC1C(C)CC | c1cscn1 | 196.231 | 47.4643 | 0.77428 | 5 | 1 | 21 | 73.98 |
CC1=NN=C(CC2CC12)S(C)(=O)=O | CC1=NN=C(S(C)(=O)=O)CC2CC12 | false | CC1CCC(C(C)(C)C)CC2CC12 | C1=NN=CC2CC2C1 | 200.263 | 51.6018 | 0.8452 | 4 | 0 | 25 | 58.86 |
CC1NN=C2CC(O)CC2S1(=O)=O | CC1NN=C2CC(O)CC2S1(=O)=O | true | CC1CC2CCC(C)C(C)(C)C2C1 | O=S1(=O)CNN=C2CCCC21 | 204.251 | 47.9813 | -0.7703 | 5 | 2 | 25 | 78.76 |
O=S1(=O)OC2(CCC2N2CC12)C#N | N#CC12CCC1N1CC1S(=O)(=O)O2 | false | CCC12CCC1C1CC1C(C)(C)C2 | O=S1(=O)OC2CCC2N2CC21 | 200.219 | 41.8648 | -0.58712 | 5 | 0 | 21 | 70.17 |
CN1C(=NN)C(C)(CO)CS1(=O)=O | CN1C(=NN)C(C)(CO)CS1(=O)=O | true | CCC1C(C)C(C)(C)CC1(C)CC | N=C1CCS(=O)(=O)N1 | 207.255 | 48.365 | -1.4676 | 5 | 2 | 26 | 95.99 |
C=CC=CCCOC1=NC(=N)NS1 | C=CC=CCCOc1nc(=N)[nH]s1 | false | CCCCCCCC1CCC(C)C1 | N=c1ncs[nH]1 | 197.263 | 51.7684 | 1.46177 | 4 | 2 | 24 | 61.76 |
CC1(O)CC(NC2=CN=NS2)C1O | CC1(O)CC(Nc2cnns2)C1O | false | CC1C(CC2CCCC2)CC1(C)C | c1nnsc1NC1CCC1 | 201.251 | 48.5673 | -0.1658 | 6 | 3 | 24 | 78.27 |
C=C1C=CC2=C1CNC1=C2SN=C1 | C=C1C=CC2=C1CNc1cnsc12 | false | CC1CCC2C1CCC1CCCC12 | C=C1C=CC2=C1CNc1cnsc12 | 188.255 | 55.8037 | 2.4482 | 3 | 1 | 21 | 24.92 |
CCN(C(N)=S)C(=O)C(=C)CC=O | C=C(CC=O)C(=O)N(CC)C(N)=S | false | CCCC(C)C(C)C(CC)C(C)C | 200.263 | 53.9934 | 0.2237 | 3 | 1 | 25 | 63.4 | |
CS(=O)(=O)N1C=CCC2=C1CCO2 | CS(=O)(=O)N1C=CCC2=C1CCO2 | true | CC(C)(C)C1CCCC2CCCC21 | C1=CNC2=C(C1)OCC2 | 201.247 | 48.0348 | 0.7973 | 3 | 0 | 24 | 46.61 |
CCC(C)=CN(CCO)S(N)(=O)=O | CCC(C)=CN(CCO)S(N)(=O)=O | true | CCCC(CC(C)CC)C(C)(C)C | 208.283 | 50.947 | -0.202 | 3 | 2 | 29 | 83.63 | |
CNS(=O)(=O)NC12CN(CC1)C2C | CNS(=O)(=O)NC12CCN(C1)C2C | false | CCC(C)(C)CC12CCC(C1)C2C | C1CN2CC1C2 | 205.283 | 49.4982 | -1.1132 | 3 | 2 | 28 | 61.44 |
CC1(ON=C)C(NNS1(=O)=O)C#C | C#CC1NNS(=O)(=O)C1(C)ON=C | false | CCCC1(C)C(CC)CCC1(C)C | O=S1(=O)CCNN1 | 203.223 | 46.8512 | -1.2258 | 5 | 2 | 22 | 79.79 |
CC1(C)CON=C(CN)NC(=S)N1 | CC1(C)CON=C(CN)NC(=S)N1 | true | CCC1CCCC(C)(C)CC(C)C1 | S=C1NC=NOCCN1 | 202.283 | 55.3898 | -0.4685 | 4 | 3 | 27 | 71.67 |
CCN(C)C(=O)C1C2NC(=S)NC12 | CCN(C)C(=O)C1C2NC(=S)NC21 | false | CCC(C)C(C)C1C2CC(C)CC21 | S=C1NC2CC2N1 | 199.279 | 53.2464 | -0.6906 | 2 | 2 | 26 | 44.37 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.