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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON=C1C(CC#N)OC2=C1SC=C2 | N#CCC1Oc2ccsc2C1=NO | false | CCCC1CC2CCCC2C1CC | N=C1COc2ccsc21 | 194.215 | 47.2885 | 1.60108 | 5 | 1 | 19 | 65.61 |
CCC(C=CC=O)C(C)S(O)(=O)=O | CCC(C=CC=O)C(C)S(=O)(=O)O | false | CCCCC(CC)C(C)C(C)(C)C | 206.263 | 49.9956 | 1.044 | 3 | 1 | 27 | 71.44 | |
CC1COC2=C(CN1)S(=O)(=O)CC2 | CC1COC2=C(CN1)S(=O)(=O)CC2 | true | CC1CCC2CCC(C)(C)C2CC1 | O=S1(=O)CCC2=C1CNCCO2 | 203.263 | 48.8465 | 0.0248 | 4 | 1 | 26 | 55.4 |
COC1(C2CC1CNC2)S(C)(=O)=O | COC1(S(C)(=O)=O)C2CNCC1C2 | false | CCC1(C(C)(C)C)C2CCCC1C2 | C1NCC2CC1C2 | 205.279 | 49.0505 | -0.387 | 4 | 1 | 28 | 55.4 |
CCN1OCOC2C(N)C2NC1=S | CCN1OCOC2C(N)C2NC1=S | true | CCC1CCCC2C(C)C2CC1C | S=C1NOCOC2CC2N1 | 203.267 | 50.7021 | -0.8198 | 4 | 2 | 26 | 59.75 |
CCC1C2NNS(=O)(=O)C(=C)C12O | C=C1C2(O)C(CC)C2NNS1(=O)=O | false | CCC1C2CCC(C)(C)C(C)C12C | C=C1C2CC2NNS1(=O)=O | 204.251 | 46.85 | -0.9228 | 4 | 3 | 25 | 78.43 |
CS(=O)(=O)C(=O)CC(O)(C#C)C#C | C#CC(O)(C#C)CC(=O)S(C)(=O)=O | false | CCC(C)(CC)CC(C)C(C)(C)C | 200.215 | 47.0836 | -1.0548 | 4 | 1 | 21 | 71.44 | |
COC1OC2C(NN=C)C2S1(=O)=O | C=NNC1C2OC(OC)S(=O)(=O)C12 | false | CCCC1C2CC(CC)C(C)(C)C12 | O=S1(=O)COC2CC21 | 206.223 | 44.8505 | -1.314 | 6 | 1 | 23 | 76.99 |
CC1OC2ON=C(C2=C1)S(N)(=O)=O | CC1C=C2C(S(N)(=O)=O)=NOC2O1 | false | CC1CC2CCC(C(C)(C)C)C2C1 | C1=NOC2OCC=C12 | 204.207 | 44.0452 | -0.7102 | 5 | 1 | 21 | 90.98 |
COCC(=O)NC(=S)N1C=CN=C1 | COCC(=O)NC(=S)n1ccnc1 | false | CCCC(C)CC(C)C1CCCC1 | c1c[nH]cn1 | 199.235 | 50.2417 | -0.2213 | 5 | 1 | 22 | 56.15 |
ClC1=CSC2=C1N=C(C=C)N1CC21 | C=CC1=Nc2c(Cl)csc2C2CN12 | false | CCC1CC2C(C)CCC2C2CC12 | C1=Nc2ccsc2C2CN12 | 210.689 | 56.068 | 2.9878 | 3 | 0 | 20 | 15.37 |
CNCC1(NCS(=O)(=O)C1C)C#N | CNCC1(C#N)NCS(=O)(=O)C1C | false | CCCC1(CC)CCC(C)(C)C1C | O=S1(=O)CCNC1 | 203.267 | 48.6552 | -1.16782 | 5 | 2 | 26 | 81.99 |
CC1(CCO1)C1=C(Cl)C=C(O1)C#N | CC1(c2oc(C#N)cc2Cl)CCO1 | false | CCC1CC(C)C(C2(C)CCC2)C1 | c1coc(C2CCO2)c1 | 197.621 | 46.354 | 2.44018 | 3 | 0 | 21 | 46.16 |
O=C1CN2OS(=O)(=O)CN=C2CN1 | O=C1CN2OS(=O)(=O)CN=C2CN1 | true | CC1CCC2CCC(C)(C)CC2C1 | O=C1CN2OS(=O)(=O)CN=C2CN1 | 205.195 | 42.0225 | -1.9508 | 6 | 1 | 20 | 88.07 |
CNN(C)S(=O)(=O)N1CCCN=C1 | CNN(C)S(=O)(=O)N1C=NCCC1 | false | CCC(C)C(C)(C)C1CCCCC1 | C1=NCCCN1 | 206.271 | 50.4245 | -0.9686 | 4 | 1 | 27 | 65.01 |
CN1CC2(COCO2)C2=C1C=NS2 | CN1CC2(COCO2)c2sncc21 | false | CC1CC2(CCCC2)C2CCCC12 | c1nsc2c1NCC21COCO1 | 198.247 | 48.966 | 0.7925 | 5 | 0 | 23 | 34.59 |
CC1CCC(O)CC(O1)S(N)(=O)=O | CC1CCC(O)CC(S(N)(=O)=O)O1 | false | CC1CCC(C)CC(C(C)(C)C)C1 | C1CCCOCC1 | 209.267 | 47.3 | -0.4491 | 4 | 2 | 28 | 89.62 |
CN=C1SNC2=C1OC=C2N1CC1 | CN=c1s[nH]c2c(N3CC3)coc12 | false | CCC1CCC2C1CCC2C1CC1 | N=c1s[nH]c2c(N3CC3)coc12 | 195.247 | 52.1417 | 1.1729 | 4 | 1 | 22 | 44.3 |
CC1C2OC=CC3C(C23C)S1(=O)=O | CC1C2OC=CC3C(C32C)S1(=O)=O | false | CC1C2CCCC3C(C1(C)C)C23C | O=S1(=O)CC2OC=CC3C2C31 | 200.259 | 47.7798 | 0.7205 | 3 | 0 | 25 | 43.37 |
O=S1(=O)NC23CC1COC2ON=C3 | O=S1(=O)NC23C=NOC2OCC1C3 | false | CC1(C)CC23CCCC2CCC1C3 | O=S1(=O)NC23C=NOC2OCC1C3 | 204.207 | 42.5085 | -1.2108 | 5 | 1 | 21 | 76.99 |
CC1CC2CC(CCS(=O)(=O)O2)N1 | CC1CC2CC(CCS(=O)(=O)O2)N1 | true | CC1CC2CCC(C)(C)CC(C1)C2 | O=S1(=O)CCC2CC(CCN2)O1 | 205.279 | 48.8965 | 0.2456 | 4 | 1 | 28 | 55.4 |
C=COS(=O)(=O)C12CC(O1)C=CC2 | C=COS(=O)(=O)C12CC=CC(C1)O2 | false | CCCC(C)(C)C12CCCC(C1)C2 | C1=CC2CC(C1)O2 | 202.231 | 46.1798 | 0.9214 | 4 | 0 | 23 | 52.6 |
CN1N=CCC=NN(C=C)S1(=O)=O | C=CN1N=CCC=NN(C)S1(=O)=O | false | CCC1CCCCCC(C)C1(C)C | O=S1(=O)NN=CCC=NN1 | 202.239 | 50.3198 | -0.0162 | 4 | 0 | 23 | 65.34 |
CC1=COCC1(C)NC1=CSC=C1 | CC1=COCC1(C)Nc1ccsc1 | false | CC1CCCC1(C)CC1CCCC1 | C1=CC(Nc2ccsc2)CO1 | 195.287 | 56.0557 | 2.8527 | 3 | 1 | 26 | 21.26 |
CC1=NC2=C(CO)N(SC2=N1)N=C | C=Nn1sc2nc(C)nc-2c1CO | false | CCC1CC2CC(C)CC2C1CC | c1nc2c[nH]sc-2n1 | 196.235 | 50.1278 | 0.70882 | 6 | 1 | 21 | 63.3 |
C=CC1=NOCC2(CC2)NS1(=O)=O | C=CC1=NOCC2(CC2)NS1(=O)=O | true | CCC1CCCC2(CC2)CC1(C)C | O=S1(=O)C=NOCC2(CC2)N1 | 202.235 | 47.6045 | -0.0319 | 4 | 1 | 23 | 67.76 |
COC1C(C)C1C1=C(N)C=C(N)S1 | COC1C(C)C1c1sc(N)cc1N | false | CCC1C(C)C1C1CC(C)CC1C | c1csc(C2CC2)c1 | 198.291 | 55.8458 | 1.6608 | 4 | 2 | 27 | 61.27 |
COCC1CC11C=CC(=O)S1(=O)=O | COCC1CC12C=CC(=O)S2(=O)=O | false | CCCC1CC12CCC(C)C2(C)C | O=C1C=CC2(CC2)S1(=O)=O | 202.231 | 45.7808 | -0.0973 | 4 | 0 | 23 | 60.44 |
NN=C1SC(=O)SN1C(=C)C1CC1 | C=C(C1CC1)n1sc(=O)sc1=NN | false | CCC1CC(C)CC1C(C)C1CC1 | C=C(C1CC1)n1sc(=O)sc1=N | 215.303 | 54.2604 | 0.6264 | 6 | 1 | 22 | 60.38 |
CC1C2OS(=O)(=O)N(CC=NO)C12 | CC1C2OS(=O)(=O)N(CC=NO)C12 | true | CCCCC1C2C(C)C2CC1(C)C | O=S1(=O)NC2CC2O1 | 206.223 | 43.7293 | -0.5897 | 5 | 1 | 23 | 79.2 |
CC(=O)N1CC(NC1=S)C(N)C#C | C#CC(N)C1CN(C(C)=O)C(=S)N1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | S=C1NCCN1 | 197.263 | 53.7171 | -0.9479 | 3 | 2 | 24 | 58.36 |
CNC(=S)NCC(C)(CC=C)C#N | C=CCC(C)(C#N)CNC(=S)NC | false | CCCC(C)(CC)CCC(C)CC | 197.307 | 58.1944 | 1.18628 | 2 | 2 | 28 | 47.85 | |
CC1=CCCC2NS(=O)(=O)ON=C12 | CC1=CCCC2NS(=O)(=O)ON=C12 | true | CC1CCCC2CC(C)(C)CCC12 | O=S1(=O)NC2CCC=CC2=NO1 | 202.235 | 47.3545 | 0.3157 | 4 | 1 | 23 | 67.76 |
C1NC2=NN=CC3=CC(=CS3)C1O2 | C1=NN=C2NCC(O2)c2csc1c2 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1=NN=C2NCC(O2)c2csc1c2 | 193.231 | 51.1767 | 1.1125 | 5 | 1 | 20 | 45.98 |
CC1NC2(C)CC(=C)CS(=O)(=O)C12 | C=C1CC2(C)NC(C)C2S(=O)(=O)C1 | false | CC1CC(C)(C)C2C(C)CC2(C)C1 | C=C1CC2NCC2S(=O)(=O)C1 | 201.291 | 52.3345 | 0.4801 | 3 | 1 | 28 | 46.17 |
CNC1=CSC=C1C(C)(O)CC=C | C=CCC(C)(O)c1cscc1NC | false | CCCC(C)(C)C1CCCC1CC | c1ccsc1 | 197.303 | 58.2505 | 2.5734 | 3 | 2 | 28 | 32.26 |
CCC(=CCCO)C1=CC(=N)SN1 | CCC(=CCCO)c1cc(=N)s[nH]1 | false | CCCCC(CC)C1CCC(C)C1 | N=c1cc[nH]s1 | 198.291 | 54.4952 | 1.73147 | 3 | 3 | 27 | 59.87 |
CC1=NSC(C#CC(O)=O)=C1CN | Cc1nsc(C#CC(=O)O)c1CN | false | CCC1C(C)CCC1CCC(C)C | c1cnsc1 | 196.231 | 49.2562 | 0.34632 | 4 | 2 | 21 | 76.21 |
CC1=NC2=NC(=O)C(CN2S1)C=C | C=CC1CN2SC(C)=NC2=NC1=O | false | CCC1CC2CC(C)CC2CC1C | O=C1CCN2SC=NC2=N1 | 195.247 | 53.535 | 1.067 | 4 | 0 | 22 | 45.03 |
CC1OC2C1S(=O)(=O)C1NC21C#N | CC1OC2C1S(=O)(=O)C1NC21C#N | true | CCC12CC1C(C)(C)C1C(C)CC12 | O=S1(=O)C2COC2C2NC21 | 200.219 | 42.3105 | -1.23762 | 5 | 1 | 21 | 89.1 |
C=CC(C1=CN=NS1)=C1CON=C1 | C=CC(=C1C=NOC1)c1cnns1 | false | CCC(C1CCCC1)C1CCCC1 | C1=NOCC1=Cc1cnns1 | 193.231 | 51.47 | 1.4937 | 5 | 0 | 20 | 47.37 |
CC1=CS(=O)(=O)N2N=CC(=CN)C12 | CC1=CS(=O)(=O)N2N=CC(=CN)C12 | true | CCC1CCC2C1C(C)CC2(C)C | C=C1C=NN2C1C=CS2(=O)=O | 199.235 | 49.0662 | -0.2538 | 4 | 1 | 22 | 75.76 |
CC(OCC=C)C1=C(Cl)C(Cl)=CN1 | C=CCOC(C)c1[nH]cc(Cl)c1Cl | false | CCCCC(C)C1CCC(C)C1C | c1cc[nH]c1 | 220.099 | 55.3767 | 3.5851 | 1 | 1 | 24 | 25.02 |
COCC1C(C)C2(C)CN2S1(=O)=O | COCC1C(C)C2(C)CN2S1(=O)=O | true | CCCC1C(C)C2(C)CC2C1(C)C | O=S1(=O)CCC2CN21 | 205.279 | 48.8588 | 0.0552 | 3 | 0 | 28 | 46.38 |
CN=C1SC=CN1CC(N)C(O)=O | CN=c1sccn1CC(N)C(=O)O | false | CCC1CCCC1CC(C)C(C)C | N=c1[nH]ccs1 | 201.251 | 49.4072 | -0.508 | 5 | 2 | 24 | 80.61 |
ClC1=CNC=C1OC1=NNCCC1 | Clc1c[nH]cc1OC1=NNCCC1 | false | CC1CCCC1CC1CCCCC1 | c1cc(OC2=NNCCC2)c[nH]1 | 199.641 | 51.1024 | 1.7438 | 3 | 2 | 23 | 49.41 |
CC#CC1CNC2C(NC(N)=S)C12 | CC#CC1CNC2C(NC(N)=S)C12 | true | CCCC1CCC2C(CC(C)C)C12 | C1CC2CC2N1 | 195.291 | 55.9298 | -0.5707 | 2 | 3 | 26 | 50.08 |
CC1=C(Cl)C(C)=C(CC2CCN2)O1 | Cc1oc(CC2CCN2)c(C)c1Cl | false | CC1CC(CC2CCC2)C(C)C1C | c1coc(CC2CCN2)c1 | 199.681 | 53.3037 | 2.45424 | 2 | 1 | 27 | 25.17 |
OC1C2CC3(CC3C12)C1=CC=CS1 | OC1C2CC3(c4cccs4)CC3C12 | false | CC1C2CC3(C4CCCC4)CC3C12 | c1csc(C23CC4CC4C2C3)c1 | 192.283 | 51.7078 | 2.0164 | 2 | 1 | 25 | 20.23 |
CC1=CSC(C(=O)ON=C)=C1C=C | C=Cc1c(C)csc1C(=O)ON=C | false | CCCC(C)C1CCC(C)C1CC | c1ccsc1 | 195.243 | 54.1115 | 2.47192 | 4 | 0 | 22 | 38.66 |
O=C1NCC(=CC2CCC2)S1(=O)=O | O=C1NCC(=CC2CCC2)S1(=O)=O | true | CC1CCC(CC2CCC2)C1(C)C | O=C1NCC(=CC2CCC2)S1(=O)=O | 201.247 | 47.7425 | 0.8084 | 3 | 1 | 24 | 63.24 |
CCC(C1OCC1O)S(=O)(=O)C#N | CCC(C1OCC1O)S(=O)(=O)C#N | true | CCC(C1CCC1C)C(C)(C)CC | C1COC1 | 205.235 | 44.3586 | -0.57942 | 5 | 1 | 24 | 87.39 |
CCC1C2CCC1(O2)S(=O)(=O)CO | CCC1C2CCC1(S(=O)(=O)CO)O2 | false | CCC1C2CCC1(C(C)(C)CC)C2 | C1CC2CC1O2 | 206.263 | 46.6246 | 0.2661 | 4 | 1 | 27 | 63.6 |
NC(CC1CN1)C1(CN1)S(N)(=O)=O | NC(CC1CN1)C1(S(N)(=O)=O)CN1 | false | CC(CC1CC1)C1(C(C)(C)C)CC1 | C(CC1CN1)C1CN1 | 206.271 | 48.224 | -2.7364 | 5 | 4 | 27 | 130.06 |
CCC(=O)C1NC(CCO)S1(=O)=O | CCC(=O)C1NC(CCO)S1(=O)=O | true | CCCC1CC(C(C)CC)C1(C)C | O=S1(=O)CNC1 | 207.251 | 46.6323 | -0.9819 | 5 | 2 | 26 | 83.47 |
NC1=C2NC3C(CO)C3C2=C(O)S1 | Nc1sc(O)c2c1NC1C(CO)C21 | false | CCC1C2CC3C(C)CC(C)C3C12 | c1scc2c1NC1CC21 | 198.247 | 51.1237 | 0.5357 | 5 | 4 | 23 | 78.51 |
CC12CC1NCC(C2)C1=CC=NS1 | CC12CC(c3ccns3)CNC1C2 | false | CC12CC(C3CCCC3)CCC1C2 | c1cc(C2CNC3CC3C2)sn1 | 194.303 | 53.9867 | 1.9986 | 3 | 1 | 27 | 24.92 |
CC1=CN(CC1)S(=O)(=O)OC(N)=N | CC1=CN(S(=O)(=O)OC(=N)N)CC1 | false | CC(C)CC(C)(C)C1CCC(C)C1 | C1=CNCC1 | 205.239 | 46.9989 | -0.24923 | 4 | 2 | 24 | 96.48 |
COC1CC1C1=CCN(C1)C(N)=S | COC1CC1C1=CCN(C(N)=S)C1 | false | CCC1CC1C1CCC(C(C)C)C1 | C1=C(C2CC2)CNC1 | 198.291 | 55.3454 | 0.5069 | 2 | 1 | 27 | 38.49 |
OC1CC1C(CC=O)C1=CSC=C1 | O=CCC(c1ccsc1)C1CC1O | false | CCCC(C1CCCC1)C1CC1C | c1cc(CC2CC2)cs1 | 196.271 | 51.8548 | 1.8015 | 3 | 1 | 25 | 37.3 |
CCC1C=CC2=C1NC(C=C)=C2Cl | C=Cc1[nH]c2c(c1Cl)C=CC2CC | false | CCC1CC2C(CC)CCC2C1C | C1=Cc2cc[nH]c2C1 | 193.677 | 57.9597 | 3.8315 | 0 | 1 | 25 | 15.79 |
CCCC(=N)N(C)C1=CC(=O)SN1 | CCCC(=N)N(C)c1cc(=O)s[nH]1 | false | CCCC(C)C(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 199.279 | 55.9774 | 1.64997 | 3 | 2 | 26 | 59.95 |
CN1C(=S)NN=CC(N=C1C)C#N | CC1=NC(C#N)C=NNC(=S)N1C | false | CCC1CCCC(C)C(C)C(C)C1 | S=C1NC=NCC=NN1 | 195.251 | 54.4987 | 0.10268 | 4 | 1 | 22 | 63.78 |
CC1(N)CC2C1CC=C2S(O)(=O)=O | CC1(N)CC2C(S(=O)(=O)O)=CCC21 | false | CC(C)(C)C1CCC2C1CC2(C)C | C1=CC2CCC2C1 | 203.263 | 48.438 | 0.5153 | 3 | 2 | 26 | 80.39 |
O=CC1CCN2CC(O1)S(=O)(=O)C2 | O=CC1CCN2CC(O1)S(=O)(=O)C2 | true | CCC1CCC2CC(C1)C(C)(C)C2 | O=S1(=O)CN2CCCOC1C2 | 205.235 | 44.7018 | -1.0118 | 5 | 0 | 24 | 63.68 |
CC=CC1(C)CN1N=C1OC=CS1 | CC=CC1(C)CN1N=c1occs1 | false | CCCC1(C)CC1CC1CCCC1 | c1csc(=NN2CC2)o1 | 196.275 | 52.073 | 1.8072 | 4 | 0 | 25 | 28.51 |
CCC1C2(C)CS(=O)(=O)C1(CO)N2 | CCC1C2(C)CS(=O)(=O)C1(CO)N2 | true | CCC1C2(C)CC(C)(C)C1(CC)C2 | O=S1(=O)CC2CC1N2 | 205.279 | 48.9253 | -0.5085 | 4 | 2 | 28 | 66.4 |
CN1C=CC(CNS(=O)(=O)C#C)=N1 | C#CS(=O)(=O)NCc1ccn(C)n1 | false | CCC(C)(C)CCC1CCC(C)C1 | c1cn[nH]c1 | 199.235 | 47.8005 | -0.5698 | 4 | 1 | 22 | 63.99 |
NC1C2CC(O)CNC1S(=O)(=O)O2 | NC1C2CC(O)CNC1S(=O)(=O)O2 | true | CC1CCC2C(C)C(C1)CC2(C)C | O=S1(=O)OC2CCCNC1C2 | 208.239 | 44.1827 | -2.2774 | 6 | 3 | 25 | 101.65 |
CC1NCC1(C)C1COS(=O)(=O)O1 | CC1NCC1(C)C1COS(=O)(=O)O1 | true | CC1CCC1(C)C1CCC(C)(C)C1 | O=S1(=O)OCC(C2CNC2)O1 | 207.251 | 45.3165 | -0.3554 | 5 | 1 | 26 | 64.63 |
COC1ON=CNC=CNS1(=O)=O | COC1ON=CNC=CNS1(=O)=O | true | CCC1CCCCCCCC1(C)C | O=S1(=O)CON=CNC=CN1 | 207.211 | 44.7052 | -1.1299 | 6 | 2 | 22 | 89.02 |
NC1=CN2CCNC2=C(Cl)C1=NO | Nc1cn2c(c(Cl)c1=NO)NCC2 | false | CCC1C(C)CC2CCCC2C1C | N=c1ccn2c(c1)NCC2 | 200.629 | 49.6936 | 0.4391 | 5 | 3 | 22 | 75.57 |
CC(C1=CC2OCC2C1)S(C)(=O)=O | CC(C1=CC2OCC2C1)S(C)(=O)=O | true | CC(C1CC2CCC2C1)C(C)(C)C | C1=CC2OCC2C1 | 202.275 | 50.2358 | 0.7646 | 3 | 0 | 27 | 43.37 |
CC=C1C(CCC=O)OCS1(=O)=O | CC=C1C(CCC=O)OCS1(=O)=O | true | CCCCC1CCC(C)(C)C1CC | C=C1COCS1(=O)=O | 204.247 | 47.7148 | 0.6404 | 4 | 0 | 25 | 60.44 |
O=S1(=O)CNCC23OCC(CO2)C13 | O=S1(=O)CNCC23OCC(CO2)C31 | false | CC1(C)CCCC23CCC(CC2)C13 | O=S1(=O)CNCC23OCC(CO2)C31 | 205.235 | 43.7025 | -1.2966 | 5 | 1 | 24 | 64.63 |
CC1CC1C1=C(CCO)C(=N)SN1 | CC1CC1c1[nH]sc(=N)c1CCO | false | CCCC1C(C)CCC1C1CC1C | N=c1cc(C2CC2)[nH]s1 | 198.291 | 51.8362 | 1.21387 | 3 | 3 | 27 | 59.87 |
NC1=C(SN(OCC=C)C1=O)C#C | C#Cc1sn(OCC=C)c(=O)c1N | false | CCCCC1CC(CC)C(C)C1C | O=c1ccs[nH]1 | 196.231 | 52.5704 | 0.0879 | 5 | 1 | 21 | 57.25 |
COC1(C)C2NC3=C(C)SC=C3C12 | COC1(C)C2Nc3c(csc3C)C21 | false | CCC1(C)C2CC3C(C)CCC3C21 | c1scc2c1NC1CC21 | 195.287 | 54.6217 | 2.35292 | 3 | 1 | 26 | 21.26 |
NN1C=CC2=C1SC(CCCO)=C2 | Nn1ccc2cc(CCCO)sc21 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 196.275 | 55.3722 | 1.3415 | 4 | 2 | 25 | 51.18 |
CC1ONC(=S)N2C1C2(C)C(N)=N | CC1ONC(=S)N2C1C2(C)C(=N)N | false | CC1CCC(C)C2C1C2(C)C(C)C | S=C1NOCC2CN12 | 200.267 | 52.2268 | -0.42653 | 3 | 3 | 25 | 74.14 |
CN1N=C(SC1=N)C(C)=C(C)C=C | C=CC(C)=C(C)c1nn(C)c(=N)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | N=c1[nH]ncs1 | 195.291 | 55.4047 | 1.94047 | 4 | 1 | 26 | 41.67 |
CC(N)=C(C#C)S(=O)(=O)CCC=O | C#CC(=C(C)N)S(=O)(=O)CCC=O | false | CCCCC(C)(C)C(CC)C(C)C | 201.247 | 50.1882 | -0.1864 | 4 | 1 | 24 | 77.23 | |
CC(C)C1=COC2=C(SC=N2)C1=O | CC(C)c1coc2ncsc2c1=O | false | CC(C)C1CCC2CCCC2C1C | O=c1ccoc2ncsc12 | 195.243 | 52.245 | 2.3729 | 4 | 0 | 22 | 43.1 |
CN1C2C(CN)C2CC2CN2C1=S | CN1C(=S)N2CC2CC2C(CN)C21 | false | CCC1C2CC3CC3C(C)C(C)C12 | S=C1NC2CC2CC2CN12 | 197.307 | 55.2944 | -0.1357 | 2 | 1 | 28 | 32.27 |
OC1=C(NCC=O)C(CC=O)=CS1 | O=CCNc1c(CC=O)csc1O | false | CCCCC1C(C)CCC1CCC | c1ccsc1 | 199.231 | 50.3055 | 0.8059 | 5 | 2 | 22 | 66.4 |
CNCC1=NC2=C(S1)SC(=N2)C#C | C#Cc1nc2nc(CNC)sc2s1 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2ncsc2s1 | 209.299 | 55.9907 | 1.4535 | 5 | 1 | 20 | 37.81 |
OC12CC1C1CC1OCS(=O)(=O)C2 | O=S1(=O)COC2CC2C2CC2(O)C1 | false | CC1(C)CCC2CC2C2CC2(C)C1 | O=S1(=O)COC2CC2C2CC2C1 | 204.247 | 44.6906 | -0.4716 | 4 | 1 | 25 | 63.6 |
NN1C(=O)SC2=C1C(C=CO2)C#C | C#CC1C=COc2sc(=O)n(N)c21 | false | CCC1CCCC2CC(C)C(C)C12 | O=c1[nH]c2c(s1)OC=CC2 | 194.215 | 50.0714 | 0.2465 | 5 | 1 | 19 | 57.25 |
CC1=NNS(=O)(=O)CC(C)(O1)C=C | C=CC1(C)CS(=O)(=O)NN=C(C)O1 | false | CCC1(C)CC(C)CCC(C)(C)C1 | O=S1(=O)CCOC=NN1 | 204.251 | 49.7185 | 0.2141 | 4 | 1 | 25 | 67.76 |
CC1=C2C(OC3=NC(=O)C=C23)=CS1 | Cc1scc2oc3c(c12)=CC(=O)N=3 | false | CC1CC2CC3CCC(C)C3C2C1 | O=C1C=c2c(oc3cscc23)=N1 | 191.211 | 49.081 | 0.74302 | 3 | 0 | 18 | 42.57 |
CCC(C)(CO)C(O)C1=NC=CS1 | CCC(C)(CO)C(O)c1nccs1 | false | CCC(C)(CC)C(C)C1CCCC1 | c1cscn1 | 201.291 | 52.5576 | 1.5851 | 4 | 2 | 28 | 53.35 |
ClC1=COC2=C1CC1=NSN=C1N2 | Clc1coc2c1Cc1nsnc1N2 | false | CC1CCC2CC3CCCC3CC12 | c1cc2c(o1)Nc1nsnc1C2 | 213.649 | 49.7157 | 2.4323 | 5 | 1 | 17 | 50.95 |
CC1=C(OC(=O)O1)N1C=CSC1=N | Cc1oc(=O)oc1-n1ccsc1=N | false | CC1CC(C)C(C2CCCC2C)C1 | N=c1sccn1-c1coc(=O)o1 | 198.203 | 45.0397 | 0.87289 | 6 | 1 | 19 | 72.13 |
CC1OC2C3OC11C2C3OS1(=O)=O | CC1OC2C3OC14C2C3OS4(=O)=O | false | CC1CC2C3CC14C2C3CC4(C)C | O=S1(=O)OC2C3OC14COC3C24 | 204.203 | 39.2218 | -0.7728 | 5 | 0 | 21 | 61.83 |
CNC(=S)N1CC(CN)=C(C)C1=N | CNC(=S)N1CC(CN)=C(C)C1=N | true | CCC(C)C1CC(CC)C(C)C1C | N=C1C=CCN1 | 198.295 | 57.8448 | 0.05877 | 3 | 3 | 27 | 65.14 |
CC1=CS(=O)(=O)C2ON=C(C#N)C12 | CC1=CS(=O)(=O)C2ON=C(C#N)C12 | true | CCC1CCC2C1C(C)CC2(C)C | O=S1(=O)C=CC2C=NOC21 | 198.203 | 44.0878 | 0.17068 | 5 | 0 | 19 | 79.52 |
CCNC1=C2SC=C(O)C2=C(O)O1 | CCNc1oc(O)c2c(O)csc12 | false | CCCC1CC(C)C2C(C)CCC12 | c1cc2cocc2s1 | 199.231 | 51.5843 | 2.3373 | 5 | 3 | 22 | 65.63 |
C=CS(=O)(=O)CC=CC1=CSC=N1 | C=CS(=O)(=O)CC=Cc1cscn1 | false | CCC(C)(C)CCCC1CCCC1 | c1cscn1 | 215.299 | 55.1318 | 1.7146 | 4 | 0 | 22 | 47.03 |
C=CC1OC2(C=C)C1NNS2(=O)=O | C=CC1OC2(C=C)C1NNS2(=O)=O | true | CCC1CC2(CC)C1CCC2(C)C | O=S1(=O)NNC2COC21 | 202.235 | 46.9772 | -0.7403 | 4 | 2 | 23 | 67.43 |
CCN1SC(=NO)C(NCC=C)=C1 | C=CCNc1cn(CC)sc1=NO | false | CCCCC1CC(CC)CC1CC | N=c1cc[nH]s1 | 199.279 | 54.0192 | 1.4573 | 5 | 2 | 26 | 49.55 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.