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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=CC1OS(=O)(=O)C(C)(C)C1=C | C=C1C(C=CC)OS(=O)(=O)C1(C)C | false | CCCC1CC(C)(C)C(C)(C)C1C | C=C1COS(=O)(=O)C1 | 202.275 | 51.8258 | 1.6259 | 3 | 0 | 27 | 43.37 |
NCC1CC(N=C1NO)S(O)(=O)=O | NCC1CC(S(=O)(=O)O)N=C1NO | false | CCC1CC(C(C)(C)C)CC1CC | C1=NCCC1 | 209.227 | 44.8552 | -1.4438 | 6 | 4 | 24 | 125.01 |
CC1CC2NNS(=O)(=O)OCC2N1 | CC1CC2NNS(=O)(=O)OCC2N1 | true | CC1CC2CCC(C)(C)CCC2C1 | O=S1(=O)NNC2CCNC2CO1 | 207.255 | 45.9339 | -1.5254 | 5 | 3 | 26 | 79.46 |
CN1C(C#C)C(=C)C(O)CS1(=O)=O | C#CC1C(=C)C(O)CS(=O)(=O)N1C | false | CCC1C(C)C(C)CC(C)(C)C1C | C=C1CCS(=O)(=O)NC1 | 201.247 | 49.3176 | -0.8195 | 3 | 1 | 24 | 57.61 |
CC(=O)S(=O)(=O)CC(=C)C(=C)C=C | C=CC(=C)C(=C)CS(=O)(=O)C(C)=O | false | CCC(C)C(C)CC(C)(C)C(C)C | 200.259 | 52.9448 | 1.2461 | 3 | 0 | 25 | 51.21 | |
CC(C)C(CCO)CN(N)C(N)=S | CC(C)C(CCO)CN(N)C(N)=S | true | CCCC(CC(C)C(C)C)C(C)C | 205.327 | 57.7096 | 0.0603 | 3 | 3 | 32 | 75.51 | |
CNC1C=NNCC2=C1C(Cl)=CO2 | CNC1C=NNCc2occ(Cl)c21 | false | CCC1CCCCC2CCC(C)C12 | C1=NNCc2occc2C1 | 199.641 | 50.8504 | 1.2825 | 4 | 2 | 23 | 49.56 |
OC1=C(NC(=N)C=CC#C)C=NS1 | C#CC=CC(=N)Nc1cnsc1O | false | CCCCC(C)CC1CCCC1C | c1cnsc1 | 193.231 | 53.1012 | 1.42727 | 4 | 3 | 20 | 69 |
CC1(CO)C(O)CC2=CSC(=O)N12 | CC1(CO)C(O)Cc2csc(=O)n21 | false | CCC1(C)C(C)CC2CCC(C)C21 | O=c1scc2n1CCC2 | 201.247 | 49.0236 | -0.4657 | 5 | 2 | 24 | 62.46 |
NC(=S)N(CC#C)C=C1OCC=C1 | C#CCN(C=C1C=CCO1)C(N)=S | false | CCCC(CC1CCCC1)C(C)C | C=C1C=CCO1 | 194.259 | 55.4994 | 0.593 | 2 | 1 | 23 | 38.49 |
C=C1CCNC11C(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)C12NCCC2=C | false | CC1CCCC12C(C)CCC2(C)C | C=C1C=CS(=O)(=O)C12NCCC2=C | 197.259 | 51.6905 | 0.7305 | 3 | 1 | 24 | 46.17 |
CCC1=C(NS(=O)(=O)C2CC12)OC | CCC1=C(OC)NS(=O)(=O)C2CC12 | false | CCC1CC(C)(C)C2CC2C1CC | O=S1(=O)NC=CC2CC21 | 203.263 | 48.2765 | 0.5759 | 3 | 1 | 26 | 55.4 |
CC1=CCC2(CC=CS2(=O)=O)C1=C | C=C1C(C)=CCC12CC=CS2(=O)=O | false | CC1CCC2(CCCC2(C)C)C1C | C=C1C=CCC12CC=CS2(=O)=O | 196.271 | 52.9218 | 1.9636 | 2 | 0 | 25 | 34.14 |
C=C1CC2OCOC2CCS1(=O)=O | C=C1CC2OCOC2CCS1(=O)=O | true | CC1CC2CCCC2CCC1(C)C | C=C1CC2OCOC2CCS1(=O)=O | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 52.6 |
CC1CCC(CS(=O)(=O)O1)C(N)=N | CC1CCC(C(=N)N)CS(=O)(=O)O1 | false | CC1CCC(C(C)C)CC(C)(C)C1 | O=S1(=O)CCCCCO1 | 206.267 | 48.9719 | 0.06727 | 4 | 2 | 27 | 93.24 |
O=C1NN=CN2C1CC1=C2C=CS1 | O=C1NN=CN2c3ccsc3CC12 | false | CC1CCCC2C1CC1CCCC12 | O=C1NN=CN2c3ccsc3CC12 | 193.231 | 50.9247 | 0.5523 | 4 | 1 | 20 | 44.7 |
NS(=O)(=O)C1C=NNC(C#N)C1O | N#CC1NN=CC(S(N)(=O)=O)C1O | false | CCC1CCCC(C(C)(C)C)C1C | C1=NNCCC1 | 204.211 | 43.9307 | -2.51442 | 6 | 3 | 21 | 128.57 |
N=C1SC=C2CC(=O)C(ON12)C#N | N#CC1On2c(csc2=N)CC1=O | false | CCC1CC2C(C)CCC2CC1C | N=c1scc2n1OCC(=O)C2 | 195.203 | 42.8557 | -0.52495 | 6 | 1 | 18 | 78.87 |
CC1=C(Cl)C2=C(NC(C2)C#C)N1O | C#CC1Cc2c(Cl)c(C)n(O)c2N1 | false | CCC1CC2C(C)C(C)C(C)C2C1 | c1cc2c([nH]1)NCC2 | 196.637 | 51.3112 | 1.65702 | 3 | 2 | 22 | 37.19 |
CC=C1N(C=CCC1=C)C(=S)NN | C=C1CC=CN(C(=S)NN)C1=CC | false | CCC(C)C1CCCC(C)C1CC | C=C1CC=CNC1=C | 195.291 | 58.4141 | 1.414 | 2 | 2 | 26 | 41.29 |
C(C1CN1)C1=CCCC2=C1SN=C2 | C1=C(CC2CN2)c2sncc2CC1 | false | C1CC2CCCC2C(CC2CC2)C1 | C1=C(CC2CN2)c2sncc2CC1 | 192.287 | 54.8197 | 1.8346 | 3 | 1 | 25 | 34.83 |
CC1C2CC2CCS(=O)(=O)N2CC12 | CC1C2CC2CCS(=O)(=O)N2CC12 | true | CC1C2CC2CCC(C)(C)C2CC12 | O=S1(=O)CCC2CC2CC2CN21 | 201.291 | 49.6588 | 0.6763 | 2 | 0 | 28 | 37.15 |
CC1(C)OC=NNC1C1=NC=CS1 | CC1(C)OC=NNC1c1nccs1 | false | CC1(C)CCCCC1C1CCCC1 | C1=NNC(c2nccs2)CO1 | 197.263 | 51.6467 | 1.5259 | 5 | 1 | 24 | 46.51 |
CCC(OS(C)(=O)=O)C(C)(O)C=O | CCC(OS(C)(=O)=O)C(C)(O)C=O | true | CCC(CC(C)(C)C)C(C)(C)CC | 210.251 | 46.6956 | -0.3089 | 5 | 1 | 27 | 80.67 | |
CN1C=NC(=N)C11CCCS1(=O)=O | CN1C=NC(=N)C12CCCS2(=O)=O | false | CC1CCC(C)C12CCCC2(C)C | N=C1N=CNC12CCCS2(=O)=O | 201.251 | 49.7335 | -0.15773 | 4 | 1 | 24 | 73.59 |
CC1CC(=C)C(=C1)C1=CSC=C1C | C=C1CC(C)C=C1c1cscc1C | false | CC1CC(C)C(C2CCCC2C)C1 | C=C1CCC=C1c1ccsc1 | 190.311 | 59.954 | 4.03592 | 1 | 0 | 27 | 0 |
CCCCCC1C(C)COS1(=O)=O | CCCCCC1C(C)COS1(=O)=O | true | CCCCCC1C(C)CCC1(C)C | O=S1(=O)CCCO1 | 206.307 | 51.9658 | 1.9314 | 3 | 0 | 31 | 43.37 |
CNCC=CC1C(=C)CNS1(=O)=O | C=C1CNS(=O)(=O)C1C=CCNC | false | CCCCCC1C(C)CCC1(C)C | C=C1CNS(=O)(=O)C1 | 202.279 | 52.9172 | -0.3802 | 3 | 2 | 27 | 58.2 |
NC(=S)NC1CNC2C(C1)C2C#C | C#CC1C2CC(NC(N)=S)CNC12 | false | CCC1C2CCC(CC(C)C)CC12 | C1CNC2CC2C1 | 195.291 | 55.9298 | -0.5707 | 2 | 3 | 26 | 50.08 |
C=CC1=COCCC(=C)S(=O)(=O)N1 | C=CC1=COCCC(=C)S(=O)(=O)N1 | true | CCC1CCCCC(C)C(C)(C)C1 | C=C1CCOC=CNS1(=O)=O | 201.247 | 50.0445 | 0.8672 | 3 | 1 | 24 | 55.4 |
COC1=C(C=O)C(SN1)=NN1CC1 | COc1[nH]sc(=NN2CC2)c1C=O | false | CCC1CCC(CC2CC2)C1CC | c1cc(=NN2CC2)s[nH]1 | 199.235 | 47.7452 | 0.0286 | 5 | 1 | 22 | 57.46 |
CC(=O)NC=CC=CC1=NSN=C1 | CC(=O)NC=CC=Cc1cnsn1 | false | CC(C)CCCCCC1CCCC1 | c1cnsn1 | 195.247 | 51.8997 | 1.2011 | 4 | 1 | 22 | 54.88 |
CC(CO)C(C)CNC1=CSN=C1 | CC(CO)C(C)CNc1cnsc1 | false | CCC(C)C(C)CCC1CCCC1 | c1cnsc1 | 200.307 | 56.0175 | 1.8195 | 4 | 2 | 29 | 45.15 |
NC1COC2=NN(C=O)S(=O)(=O)C12 | NC1COC2=NN(C=O)S(=O)(=O)C21 | false | CCC1CC2CCC(C)C2C1(C)C | O=S1(=O)NN=C2OCCC21 | 205.195 | 41.9732 | -2.1722 | 6 | 1 | 20 | 102.06 |
CC1=NC(O)=C2SC(O)=C(C=C)N12 | C=Cc1c(O)sc2c(O)nc(C)n12 | false | CCC1C(C)CC2C(C)CC(C)C12 | c1cn2cncc2s1 | 196.231 | 51.2266 | 1.75842 | 5 | 2 | 21 | 57.76 |
CC1=C(Cl)C=C(N1)C1=C(O)SC=N1 | Cc1[nH]c(-c2ncsc2O)cc1Cl | false | CC1CC(C2CCCC2C)CC1C | c1c[nH]c(-c2cscn2)c1 | 214.677 | 53.3125 | 2.80562 | 3 | 2 | 20 | 48.91 |
CN=CN1CC1CN1C=CSC1=N | CN=CN1CC1Cn1ccsc1=N | false | CCCC1CC1CC1CCCC1C | N=c1sccn1CC1CN1 | 196.279 | 53.0737 | 0.37137 | 4 | 1 | 25 | 44.15 |
CC=C1C(C)CNC2=C1SC=C2O | CC=C1c2scc(O)c2NCC1C | false | CCC1C(C)CCC2C(C)CCC12 | C=C1CCNc2ccsc21 | 195.287 | 57.2885 | 2.9186 | 3 | 2 | 26 | 32.26 |
OC12CC1OCC(O)(C#C)S2(=O)=O | C#CC1(O)COC2CC2(O)S1(=O)=O | false | CCC1(C)CCC2CC2(C)C1(C)C | O=S1(=O)CCOC2CC21 | 204.203 | 42.0094 | -1.7859 | 5 | 2 | 21 | 83.83 |
CC=CCC1=CN(OC=C)C(=N)S1 | C=COn1cc(CC=CC)sc1=N | false | CCCCC1CC(C)C(CCC)C1 | N=c1[nH]ccs1 | 196.275 | 53.4587 | 1.71977 | 4 | 1 | 25 | 38.01 |
CC(C#N)S(=O)(=O)C=CNCC=C | C=CCNC=CS(=O)(=O)C(C)C#N | false | CCCCCCC(C)(C)C(C)CC | 200.263 | 51.3345 | 0.56008 | 4 | 1 | 25 | 69.96 | |
CCN1C2=C(C=CN2)C(O)S1(=O)=O | CCN1c2[nH]ccc2C(O)S1(=O)=O | false | CCC1C2CCCC2C(C)C1(C)C | O=S1(=O)Cc2cc[nH]c2N1 | 202.235 | 47.6923 | 0.1753 | 3 | 2 | 23 | 73.4 |
CCC1=CC2=C(C(N)C1)C(=N)SN2 | CCC1=Cc2[nH]sc(=N)c2C(N)C1 | false | CCC1CC(C)C2C(C)CCC2C1 | N=c1s[nH]c2c1CCC=C2 | 195.291 | 54.3378 | 1.75257 | 3 | 3 | 26 | 65.66 |
OC1=C(C#N)C(OCCC#C)=CS1 | C#CCCOc1csc(O)c1C#N | false | CCCCCC1CCC(C)C1CC | c1ccsc1 | 193.227 | 49.6438 | 1.72748 | 4 | 1 | 20 | 53.25 |
C=C(C1CN1)C1=NC(=NS1)C1CC1 | C=C(c1nc(C2CC2)ns1)C1CN1 | false | CC(C1CC1)C1CCC(C2CC2)C1 | C=C(c1nc(C2CC2)ns1)C1CN1 | 193.275 | 52.7087 | 1.4005 | 4 | 1 | 24 | 47.72 |
C=C1CC2NC(C2CC#C)S1(=O)=O | C#CCC1C2CC(=C)S(=O)(=O)C1N2 | false | CCCC1C2CC(C)C(C)(C)C1C2 | C=C1CC2CC(N2)S1(=O)=O | 197.259 | 50.3285 | 0.256 | 3 | 1 | 24 | 46.17 |
CC(C)=C(C)C=CCNC(=S)NN | CC(C)=C(C)C=CCNC(=S)NN | true | CCC(C)CCCCC(C)C(C)C | 199.323 | 61.1118 | 1.2367 | 2 | 3 | 30 | 50.08 | |
OCC1=CC=C2N3CCN=C3SN12 | OCc1ccc2n1SC1=NCCN12 | false | CCC1CCC2C3CCCC3CC12 | c1cc2n(c1)SC1=NCCN12 | 195.247 | 52.9918 | 0.6663 | 5 | 1 | 22 | 40.76 |
NN1C=NC=NCC2=CSC(O)=C12 | NN1C=NC=NCc2csc(O)c21 | false | CC1CCCCCC2CCC(C)C12 | C1=NC=NCc2cscc2N1 | 196.235 | 53.3382 | 0.704 | 6 | 2 | 21 | 74.21 |
CN=C1NC2(CC1S2(=O)=O)C=NO | CN=C1NC2(C=NO)CC1S2(=O)=O | false | CCCC12CC(CC)C(C1)C2(C)C | N=C1NC2CC1S2(=O)=O | 203.223 | 46.829 | -1.0387 | 5 | 2 | 22 | 91.12 |
O=C1C=CC(C#N)C2(CC2)S1(=O)=O | N#CC1C=CC(=O)S(=O)(=O)C12CC2 | false | CCC1CCC(C)C(C)(C)C12CC2 | O=C1C=CCC2(CC2)S1(=O)=O | 197.215 | 44.1348 | 0.16998 | 4 | 0 | 20 | 75 |
COC1C2NC(C(O)C12)S(C)(=O)=O | COC1C2NC(S(C)(=O)=O)C(O)C21 | false | CCC1C2CC(C(C)(C)C)C(C)C12 | C1CC2CC2N1 | 207.251 | 45.8493 | -1.6654 | 5 | 2 | 26 | 75.63 |
COC1(C)CC2=C(C1C)C(C)=NS2 | COC1(C)Cc2snc(C)c2C1C | false | CCC1(C)CC2CCC(C)C2C1C | c1nsc2c1CCC2 | 197.303 | 54.384 | 2.51622 | 3 | 0 | 28 | 22.12 |
NC(=N)CNC1=CSC=C1C(O)=O | N=C(N)CNc1cscc1C(=O)O | false | CC(C)CCC1CCCC1C(C)C | c1ccsc1 | 199.235 | 51.6821 | 0.79417 | 4 | 4 | 22 | 99.2 |
CON(C)S(=O)(=O)C(O)C(C)C#C | C#CC(C)C(O)S(=O)(=O)N(C)OC | false | CCC(C)C(C)C(C)(C)C(C)CC | 207.251 | 47.6956 | -0.6029 | 4 | 1 | 26 | 66.84 | |
CC=COC1=CN2C=C(Cl)C=C2O1 | CC=COc1cn2cc(Cl)cc2o1 | false | CCCCC1CC2CC(C)CC2C1 | c1cc2occn2c1 | 197.621 | 50.115 | 3.0981 | 3 | 0 | 21 | 26.78 |
O=C1SN=C2CCC(CON12)C#C | C#CC1CCc2nsc(=O)n2OC1 | false | CCC1CCC2CCC(C)C2CC1 | O=c1snc2n1OCCCC2 | 196.231 | 48.465 | -0.071 | 5 | 0 | 21 | 44.12 |
CCC=C1C(O)S(=O)(=O)COC1=O | CCC=C1C(=O)OCS(=O)(=O)C1O | false | CCCC1C(C)CCC(C)(C)C1C | C=C1CS(=O)(=O)COC1=O | 206.219 | 44.2596 | -0.4297 | 5 | 1 | 23 | 80.67 |
NS(=O)(=O)N1C2CC(C2)NCC1=C | C=C1CNC2CC(C2)N1S(N)(=O)=O | false | CC1CCC2CC(C2)C1C(C)(C)C | C=C1CNC2CC(C2)N1 | 203.267 | 48.8989 | -0.8602 | 3 | 2 | 26 | 75.43 |
N=C1CC(=O)CC2=NC(NN1)=CS2 | N=C1CC(=O)Cc2nc(cs2)NN1 | false | CC1CCC2CCC(CC(C)C1)C2 | N=C1CC(=O)Cc2nc(cs2)NN1 | 196.235 | 49.9271 | 0.55217 | 5 | 3 | 21 | 77.87 |
CCC1=C2NCC(N)C(=C)C2=NS1 | C=C1c2nsc(CC)c2NCC1N | false | CCC1CCC2C(C)C(C)CCC12 | C=C1CCNc2csnc21 | 195.291 | 56.9911 | 1.4715 | 4 | 2 | 26 | 50.94 |
COC=NOC(OC)C1=NC=CS1 | COC=NOC(OC)c1nccs1 | false | CCCCCC(CC)C1CCCC1 | c1cscn1 | 202.235 | 48.45 | 1.3944 | 6 | 0 | 23 | 52.94 |
CC1=C(CCC#C)CS(=O)(=O)C1=O | C#CCCC1=C(C)C(=O)S(=O)(=O)C1 | false | CCCCC1CC(C)(C)C(C)C1C | O=C1C=CCS1(=O)=O | 198.243 | 49.5608 | 0.6713 | 3 | 0 | 23 | 51.21 |
CN1NC(=S)NC(C=O)C1CC=O | CN1NC(=S)NC(C=O)C1CC=O | true | CCCC1C(C)CC(C)CC1CC | S=C1NCCNN1 | 201.251 | 50.9534 | -1.164 | 4 | 2 | 24 | 61.44 |
NCCC(C1CNC1)C1=NN=CS1 | NCCC(c1nncs1)C1CNC1 | false | CCCC(C1CCCC1)C1CCC1 | c1nnc(CC2CNC2)s1 | 198.295 | 52.6811 | 0.1899 | 5 | 2 | 27 | 63.83 |
CC1=NSC(CO)=C1C=CC1CO1 | Cc1nsc(CO)c1C=CC1CO1 | false | CCC1CCC(C)C1CCC1CC1 | C(=CC1CO1)c1cnsc1 | 197.259 | 51.5478 | 1.35582 | 4 | 1 | 24 | 45.65 |
CC1C2CNC3C2C3(C#C)S1(=O)=O | C#CC12C3NCC(C31)C(C)S2(=O)=O | false | CCC12C3CCC(C(C)C1(C)C)C32 | O=S1(=O)CC2CNC3C2C31 | 197.259 | 48.7165 | -0.6069 | 3 | 1 | 24 | 46.17 |
CC1CS(=O)(=O)OC11CC(O)C1N | CC1CS(=O)(=O)OC12CC(O)C2N | false | CC1CC2(CC(C)(C)CC2C)C1C | O=S1(=O)CCC2(CCC2)O1 | 207.251 | 45.366 | -1.1868 | 5 | 2 | 26 | 89.62 |
O=S1(=O)NOCC#CC=CC2OC12 | O=S1(=O)NOCC#CC=CC2OC21 | false | CC1(C)CCCCCCCC2CC21 | O=S1(=O)NOCC#CC=CC2OC21 | 201.203 | 43.5845 | -0.8645 | 4 | 1 | 20 | 67.93 |
CNS(=O)(=O)C(C)CN(C)C=NN | CNS(=O)(=O)C(C)CN(C)C=NN | true | CCCC(C)CC(C)C(C)(C)CC | 208.287 | 52.7509 | -1.2421 | 4 | 2 | 29 | 87.79 | |
OC12CC1S(=O)(=O)N(C=N)C2C=O | N=CN1C(C=O)C2(O)CC2S1(=O)=O | false | CCC1C(CC)C2(C)CC2C1(C)C | O=S1(=O)NCC2CC21 | 204.207 | 42.7493 | -1.69023 | 5 | 2 | 21 | 98.53 |
CC12OS(=O)(=O)NC11CC1CC2=C | C=C1CC2CC23NS(=O)(=O)OC13C | false | CC1CC2CC23CC(C)(C)CC13C | C=C1CC2CC23NS(=O)(=O)OC13 | 201.247 | 46.1405 | 0.3283 | 3 | 1 | 24 | 55.4 |
CCC(=CC#CC)N(C=C)C(N)=S | C=CN(C(N)=S)C(=CC#CC)CC | false | CCCCC(CC)C(CC)C(C)C | 194.303 | 60.6454 | 1.9927 | 1 | 1 | 27 | 29.26 | |
NC1CC(=C)C=C(C1)C1=CSC=N1 | C=C1C=C(c2cscn2)CC(N)C1 | false | CC1CC(C)CC(C2CCCC2)C1 | C=C1C=C(c2cscn2)CCC1 | 192.287 | 56.4404 | 2.2038 | 3 | 1 | 25 | 38.91 |
COS(=O)(=O)CC1=CCOC1C#N | COS(=O)(=O)CC1=CCOC1C#N | true | CCC1CCCC1CC(C)(C)CC | C1=CCOC1 | 203.219 | 44.2318 | -0.18862 | 5 | 0 | 22 | 76.39 |
O=C1NSC2=C1C1CC(CCO1)N2 | O=c1[nH]sc2c1C1CC(CCO1)N2 | false | CC1CCC2CC3CCCC(C3)C12 | O=c1[nH]sc2c1C1CC(CCO1)N2 | 198.247 | 50.2774 | 1.082 | 4 | 2 | 23 | 54.12 |
NC(COC1=CSC=C1)C#CC#C | C#CC#CC(N)COc1ccsc1 | false | CCCCC(C)CCC1CCCC1 | c1ccsc1 | 191.255 | 54.3984 | 1.0908 | 3 | 1 | 22 | 35.25 |
NS(=O)(=O)ON(C=O)C1(CC1)C#C | C#CC1(N(C=O)OS(N)(=O)=O)CC1 | false | CCC(CC(C)(C)C)C1(CC)CC1 | C1CC1 | 204.207 | 42.8932 | -1.2543 | 4 | 1 | 21 | 89.7 |
CC1(C)NN(C=O)C2=C(O)SN=C12 | CC1(C)NN(C=O)c2c1nsc2O | false | CCC1CC(C)(C)C2CCC(C)C12 | c1snc2c1NNC2 | 199.235 | 48.4835 | 0.5648 | 5 | 2 | 22 | 65.46 |
NN1C=CC(CO)C(C#C)S1(=O)=O | C#CC1C(CO)C=CN(N)S1(=O)=O | false | CCC1CCC(C)C(C)(C)C1CC | O=S1(=O)CCC=CN1 | 202.235 | 47.283 | -1.3705 | 4 | 2 | 23 | 83.63 |
CNC1C(=C)C(C)=CN(O)S1(=O)=O | C=C1C(C)=CN(O)S(=O)(=O)C1NC | false | CCC1C(C)C(C)CC(C)C1(C)C | C=C1C=CNS(=O)(=O)C1 | 204.251 | 48.29 | 0.0265 | 4 | 2 | 25 | 69.64 |
NC1=NN=C(S1)C(=C)OC=CC#N | C=C(OC=CC#N)c1nnc(N)s1 | false | CCCCCC(C)C1CCC(C)C1 | c1nncs1 | 194.219 | 49.1934 | 1.14488 | 6 | 1 | 19 | 84.82 |
NCC1OC11CC(=C)N(O)S1(=O)=O | C=C1CC2(OC2CN)S(=O)(=O)N1O | false | CCC1CC12CC(C)C(C)C2(C)C | C=C1CC2(CO2)S(=O)(=O)N1 | 206.223 | 42.9607 | -1.0214 | 5 | 2 | 23 | 96.16 |
CC1CC(=C)OC2=C(CO1)C=NS2 | C=C1CC(C)OCc2cnsc2O1 | false | CC1CCC2CCCC2CC(C)C1 | C=C1CCOCc2cnsc2O1 | 197.259 | 50.75 | 2.3444 | 4 | 0 | 24 | 31.35 |
C=CC1CC2OC(CNS2(=O)=O)O1 | C=CC1CC2OC(CNS2(=O)=O)O1 | true | CCC1CC2CCC(C)(C)C(C1)C2 | O=S1(=O)NCC2OCCC1O2 | 205.235 | 45.2705 | -0.4369 | 4 | 1 | 24 | 64.63 |
CS(=O)(=O)C1CC2CC(O)(C2)C1O | CS(=O)(=O)C1CC2CC(O)(C2)C1O | true | CC1C(C(C)(C)C)CC2CC1(C)C2 | C1CC2CC(C1)C2 | 206.263 | 46.9294 | -0.6947 | 4 | 2 | 27 | 74.6 |
C=C1C2CNCC(C2)C2=C1N=CS2 | C=C1c2ncsc2C2CNCC1C2 | false | CC1C2CCCC(C2)C2CCCC12 | C=C1c2ncsc2C2CNCC1C2 | 192.287 | 54.8657 | 1.863 | 3 | 1 | 25 | 24.92 |
CC1NC(CNN=CC=C)S1(=O)=O | C=CC=NNCC1NC(C)S1(=O)=O | false | CCCCCCC1CC(C)C1(C)C | O=S1(=O)CNC1 | 203.267 | 51.9972 | -0.5621 | 5 | 2 | 26 | 70.56 |
CCOC(=CC)S(=O)(=O)CCOC | CC=C(OCC)S(=O)(=O)CCOC | false | CCCCC(C)(C)C(CC)CCC | 208.279 | 51.0458 | 0.9454 | 4 | 0 | 29 | 52.6 | |
CCC1C(CN)N=C2SC=C(O)N12 | CCC1C(CN)N=C2SC=C(O)N21 | false | CCC1CC2CCC(C)C2C1CC | C1=CN2CCN=C2S1 | 199.279 | 54.4982 | 0.8676 | 5 | 2 | 26 | 61.85 |
CN1C(=S)NC=C2C=NOCC=C12 | CN1C(=S)NC=C2C=NOCC=C21 | false | CC1CCC2CCCCCC2C1C | S=C1NC=C2C=NOCC=C2N1 | 195.247 | 54.1067 | 0.5901 | 3 | 1 | 22 | 36.86 |
NC1CC1COCC1=C(N)C=NS1 | Nc1cnsc1COCC1CC1N | false | CC1CCCC1CCCC1CC1C | c1cc(COCC2CC2)sn1 | 199.279 | 52.2648 | 0.5891 | 5 | 2 | 26 | 74.16 |
C=C1COCC2=C1C(=O)S(=O)(=O)C2 | C=C1COCC2=C1C(=O)S(=O)(=O)C2 | true | CC1CCCC2CC(C)(C)C(C)C12 | C=C1COCC2=C1C(=O)S(=O)(=O)C2 | 200.215 | 45.7788 | -0.1756 | 4 | 0 | 21 | 60.44 |
ClC1=CN(C=C1)N1CCCC2CC12 | Clc1ccn(N2CCCC3CC32)c1 | false | CC1CCC(C2CCCC3CC32)C1 | c1ccn(N2CCCC3CC32)c1 | 196.681 | 53.655 | 2.2618 | 2 | 0 | 26 | 8.17 |
CC(CN)OCCN=C1NSC=N1 | CC(CN)OCCN=c1ncs[nH]1 | false | CCC(C)CCCCC1CCCC1 | N=c1ncs[nH]1 | 202.283 | 51.3631 | -0.2643 | 5 | 2 | 27 | 76.29 |
CN1N=C(OCC#C)C2=C1C=CS2 | C#CCOc1nn(C)c2ccsc12 | false | CCCCC1CC(C)C2CCCC12 | c1cc2[nH]ncc2s1 | 192.243 | 52.919 | 1.6468 | 4 | 0 | 21 | 27.05 |
CCC1=C(CN)N2SC(=O)SC2=N1 | CCc1nc2sc(=O)sn2c1CN | false | CCC1CC2CC(C)CC2C1CC | O=c1sc2nccn2s1 | 215.303 | 54.4854 | 0.8386 | 6 | 1 | 22 | 60.39 |
CCC12CN1C(=S)N1CC1C2C=O | CCC12CN1C(=S)N1CC1C2C=O | true | CCC1C2CC2C(C)C2CC21CC | S=C1N2CC2CC2CN12 | 196.275 | 52.374 | 0.2486 | 2 | 0 | 25 | 23.09 |
CC1=CSC=C1C1=COC2CNC12 | Cc1cscc1C1=COC2CNC12 | false | CC1CCCC1C1CCC2CCC21 | C1=C(c2ccsc2)C2NCC2O1 | 193.271 | 53.6967 | 1.76802 | 3 | 1 | 24 | 21.26 |
C=CC1CN(CC1=O)C1=NSN=N1 | C=CC1CN(c2nnsn2)CC1=O | false | CCC1CC(C2CCCC2)CC1C | O=C1CCN(c2nnsn2)C1 | 196.235 | 48.611 | 0.1244 | 6 | 0 | 21 | 58.98 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.