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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=N)OC12CC1CC(O)S2(=O)=O | N=C(N)OC12CC1CC(O)S2(=O)=O | false | CC(C)CC12CC1CC(C)C2(C)C | O=S1(=O)CCC2CC21 | 206.223 | 43.3807 | -1.25043 | 5 | 3 | 23 | 113.47 |
CCS(=O)(=O)NC(CCCO)=NC | CCS(=O)(=O)NC(CCCO)=NC | true | CCCCC(CC)CC(C)(C)CC | 208.283 | 52.2753 | -0.2735 | 4 | 2 | 29 | 78.76 | |
CCC1=C(O)SC=C1C1=NSC=N1 | CCc1c(-c2ncsn2)csc1O | false | CCC1C(C)CCC1C1CCCC1 | c1cc(-c2ncsn2)cs1 | 212.299 | 54.2648 | 2.5346 | 5 | 1 | 21 | 46.01 |
O=CS(=O)(=O)C1=CCCC2OCC12 | O=CS(=O)(=O)C1=CCCC2OCC12 | true | CCC(C)(C)C1CCCC2CCC21 | C1=CC2COC2CC1 | 202.231 | 46.2173 | 0.2841 | 4 | 0 | 23 | 60.44 |
CCNC(=S)NC1=C2OCC2=CS1 | CCNC(=S)Nc1scc2c1OC2 | false | CCCC(C)CC1CCC2CCC21 | c1scc2c1CO2 | 214.315 | 58.5484 | 1.9468 | 3 | 2 | 23 | 33.29 |
CON1C2C(C3CC3C2=O)S1(=O)=O | CON1C2C(=O)C3CC3C2S1(=O)=O | false | CCC1C2C(C)C3CC3C2C1(C)C | O=C1C2CC2C2C1NS2(=O)=O | 203.219 | 41.9478 | -0.8508 | 4 | 0 | 22 | 63.68 |
CC1C(C=C)C11NNS(=O)(=O)C1N | C=CC1C(C)C12NNS(=O)(=O)C2N | false | CCC1C(C)C12CCC(C)(C)C2C | O=S1(=O)CC2(CC2)NN1 | 203.267 | 48.7486 | -1.1005 | 4 | 3 | 26 | 84.22 |
CN=C1C2C(CO)N2C(=S)N1C=N | CN=C1C2C(CO)N2C(=S)N1C=N | true | CCC1C(C)C2C(CC)C2C1CC | N=C1NC(=S)N2CC12 | 198.251 | 53.0805 | -0.73263 | 4 | 2 | 23 | 62.69 |
CC=CC(=C)S(=O)(=O)N1CC1C=C | C=CC1CN1S(=O)(=O)C(=C)C=CC | false | CCCC(C)C(C)(C)C1CC1CC | C1CN1 | 199.275 | 53.5648 | 1.2762 | 2 | 0 | 26 | 37.15 |
C=CC(=O)C1=CC2=C(S1)C1CC1C2 | C=CC(=O)c1cc2c(s1)C1CC1C2 | false | CCC(C)C1CC2CC3CC3C2C1 | c1cc2c(s1)C1CC1C2 | 190.267 | 53.3985 | 2.7764 | 2 | 0 | 23 | 17.07 |
CC1(OC(=C)C=C1)C1=C(Cl)C=CO1 | C=C1C=CC(C)(c2occc2Cl)O1 | false | CC1CCC(C)(C2CCCC2C)C1 | C=C1C=CC(c2ccco2)O1 | 196.633 | 50.435 | 3.2483 | 2 | 0 | 22 | 22.37 |
CC1=C2C(=NS1)C(=O)C(=N)N=C2C | CC1=NC(=N)C(=O)c2nsc(C)c21 | false | CC1CC(C)C2C(C)CCC2C1C | N=C1N=Cc2csnc2C1=O | 193.231 | 51.1192 | 1.43409 | 4 | 1 | 20 | 66.17 |
C=C1C(=O)C2=C(C=C1C#C)N=NS2 | C#CC1=Cc2nnsc2C(=O)C1=C | false | CCC1CC2CCCC2C(C)C1C | C=C1C=Cc2nnsc2C1=O | 188.211 | 50.1895 | 1.3072 | 4 | 0 | 17 | 42.85 |
O=S(=O)(C#N)C1=NNC2(COC2)C1 | N#CS(=O)(=O)C1=NNC2(COC2)C1 | false | CCC(C)(C)C1CCC2(CCC2)C1 | C1=NNC2(C1)COC2 | 201.207 | 43.2705 | -1.04192 | 6 | 1 | 20 | 91.55 |
CC1CC(C=O)N1C1=C(C)SN=C1 | Cc1sncc1N1C(C)CC1C=O | false | CCC1CC(C)C1C1CCCC1C | c1nscc1N1CCC1 | 196.275 | 53.261 | 1.61762 | 4 | 0 | 25 | 33.2 |
O=S1(=O)C=NN=C1C1=CC2CC1O2 | O=S1(=O)C=NN=C1C1=CC2CC1O2 | true | CC1(C)CCCC1C1CC2CC1C2 | O=S1(=O)C=NN=C1C1=CC2CC1O2 | 198.203 | 46.2078 | -0.1459 | 5 | 0 | 19 | 68.09 |
CNN1C(=O)C(CN)OCS1(=O)=O | CNN1C(=O)C(CN)OCS1(=O)=O | true | CCC1CCC(C)(C)C(CC)C1C | O=C1COCS(=O)(=O)N1 | 209.227 | 43.6199 | -2.4058 | 6 | 2 | 24 | 101.73 |
NS(=O)(=O)C1CC(=CC#C)C=NN1 | C#CC=C1C=NNC(S(N)(=O)=O)C1 | false | CCCC1CCCC(C(C)(C)C)C1 | C=C1C=NNCC1 | 199.235 | 50.0559 | -0.8603 | 4 | 2 | 22 | 84.55 |
OCC1C2CC(O)C2C(=C)S1(=O)=O | C=C1C2C(O)CC2C(CO)S1(=O)=O | false | CCC1C2CC(C)C2C(C)C1(C)C | C=C1C2CCC2CS1(=O)=O | 204.247 | 46.5374 | -0.7136 | 4 | 2 | 25 | 74.6 |
O=CCC1CN2SC=CC2=NN=C1 | O=CCC1C=NN=C2C=CSN2C1 | false | CCCC1CCCC2CCCC2C1 | C1=CC2=NN=CCCN2S1 | 195.247 | 53.535 | 1.067 | 5 | 0 | 22 | 45.03 |
CC1(CN)ON(C=CC1N)C(N)=S | CC1(CN)ON(C(N)=S)C=CC1N | false | CCC1(C)CC(C(C)C)CCC1C | C1=CNOCC1 | 202.283 | 54.2842 | -0.9644 | 4 | 3 | 27 | 90.53 |
CC1(CC=CC1OS(N)(=O)=O)C=O | CC1(C=O)CC=CC1OS(N)(=O)=O | false | CCC1(C)CCCC1CC(C)(C)C | C1=CCCC1 | 205.235 | 45.9082 | -0.2598 | 4 | 1 | 24 | 86.46 |
N=C1NC(NS(=O)(=O)C1=O)=CC=O | N=C1NC(=CC=O)NS(=O)(=O)C1=O | false | CCCC1CC(C)C(C)C(C)(C)C1 | C=C1NC(=N)C(=O)S(=O)(=O)N1 | 203.179 | 42.0719 | -1.94683 | 5 | 3 | 18 | 116.19 |
NS(=O)(=O)C1OCOCCC2NC12 | NS(=O)(=O)C1OCOCCC2NC21 | false | CC(C)(C)C1CCCCCC2CC21 | C1CC2NC2COCO1 | 208.239 | 44.1279 | -1.6642 | 5 | 2 | 25 | 100.56 |
CCC(=O)C1=C2NS(=O)(=O)C2=NN1 | CCC(=O)c1[nH]nc2c1NS2(=O)=O | false | CCC(C)C1CCC2C1CC2(C)C | O=S1(=O)Nc2c[nH]nc21 | 201.207 | 44.0177 | 0.1166 | 4 | 2 | 20 | 91.92 |
CN1N=CC(NC1=N)S(=O)(=O)C=C | C=CS(=O)(=O)C1C=NN(C)C(=N)N1 | false | CCC(C)(C)C1CCC(C)C(C)C1 | N=C1NCC=NN1 | 202.239 | 50.0222 | -0.67363 | 4 | 2 | 23 | 85.62 |
CCC(=C)S(=O)(=O)CC=COC=O | C=C(CC)S(=O)(=O)CC=COC=O | false | CCCCCCC(C)(C)C(C)CC | 204.247 | 49.5068 | 1.0116 | 4 | 0 | 25 | 60.44 | |
CC(=O)C1C2C3C=CC(N12)S3(=O)=O | CC(=O)C1C2C3C=CC(N12)S3(=O)=O | true | CC(C)C1C2C1C1CCC2C1(C)C | O=S1(=O)C2C=CC1N1CC21 | 199.231 | 45.7318 | -0.6789 | 4 | 0 | 22 | 54.22 |
CC1=NC(CC=C)=C(S1)C(=O)CO | C=CCc1nc(C)sc1C(=O)CO | false | CCCC1CC(C)CC1C(C)CC | c1cscn1 | 197.259 | 52.1683 | 1.35502 | 4 | 1 | 24 | 50.19 |
CC1=C(C)C(Cl)=C(COCC=C)O1 | C=CCOCc1oc(C)c(C)c1Cl | false | CCCCCC1CC(C)C(C)C1C | c1ccoc1 | 200.665 | 53.045 | 3.25244 | 2 | 0 | 26 | 22.37 |
OC=C1C=CC=C1C1=CC(O)=CS1 | OC=C1C=CC=C1c1cc(O)cs1 | false | CCC1CCCC1C1CCC(C)C1 | C=C1C=CC=C1c1cccs1 | 192.239 | 53.8126 | 2.8488 | 3 | 2 | 21 | 40.46 |
CCC1CN2N(C1)C(=S)NNC2=O | CCC1CN2C(=O)NNC(=S)N2C1 | false | CCC1CC2C(C)CCC(C)C2C1 | O=C1NNC(=S)N2CCCN12 | 200.267 | 51.4584 | 0.0579 | 2 | 2 | 25 | 47.61 |
CNC1=NC(NC(=O)C#N)=C(C)S1 | CNc1nc(NC(=O)C#N)c(C)s1 | false | CCC(C)CC1CC(CC)CC1C | c1cscn1 | 196.235 | 50.6404 | 0.9553 | 5 | 2 | 21 | 77.81 |
CC1=C2C=C(O)SC2=NN1C=NO | Cc1c2cc(O)sc2nn1C=NO | false | CCCC1CC2CC(C)CC2C1C | c1cc2c[nH]nc2s1 | 197.219 | 49.6883 | 1.37742 | 6 | 2 | 20 | 70.64 |
ON=C1NC(=S)NC=CC2CC2O1 | ON=C1NC(=S)NC=CC2CC2O1 | true | CCC1CC(C)CCCC2CC2C1 | N=C1NC(=S)NC=CC2CC2O1 | 199.235 | 50.2109 | 0.1281 | 4 | 3 | 22 | 65.88 |
CCN1C(=C)C(=C)C(=CN)S1(=O)=O | C=C1C(=C)N(CC)S(=O)(=O)C1=CN | false | CCC1C(C)C(C)C(CC)C1(C)C | C=C1NS(=O)(=O)C(=C)C1=C | 200.263 | 51.8502 | 0.5217 | 3 | 1 | 25 | 63.4 |
CNN(C=N)C(=S)NC1C(C)C1C | CNN(C=N)C(=S)NC1C(C)C1C | true | CCC(CC)C(C)CC1C(C)C1C | C1CC1 | 200.311 | 57.5321 | 0.55877 | 3 | 3 | 29 | 51.15 |
OC1C2N(NCC2=C)C(=S)NC1=C | C=C1NC(=S)N2NCC(=C)C2C1O | false | CC1CC(C)C2CCC(C)C2C1C | C=C1CC2C(=C)CNN2C(=S)N1 | 197.263 | 53.6502 | -0.5059 | 3 | 3 | 24 | 47.53 |
CC1=CCN2C(=O)NSC2=NC1=N | CC1=CCN2C(=O)NSC2=NC1=N | true | CC1CCC2C(C)CCC2CC1C | N=C1C=CCN2C(=O)NSC2=N1 | 196.235 | 51.7474 | 0.95297 | 3 | 2 | 21 | 68.55 |
CC1CC11CNS(=O)(=O)NNC1=O | CC1CC12CNS(=O)(=O)NNC2=O | false | CC1CCC(C)(C)CCC12CC2C | O=C1NNS(=O)(=O)NCC12CC2 | 205.239 | 44.4149 | -1.5186 | 3 | 3 | 24 | 87.3 |
OCC=CC1=CS(=O)(=O)C(C=O)=N1 | O=CC1=NC(C=CCO)=CS1(=O)=O | false | CCCCC1CC(CC)C(C)(C)C1 | O=S1(=O)C=CN=C1 | 201.203 | 46.7276 | -0.5979 | 5 | 1 | 20 | 83.8 |
CCNN=C1C=NC=NC(O)=C1Cl | CCNN=c1cncnc(O)c1Cl | false | CCCCC1CCCCC(C)C1C | N=c1ccncnc1 | 200.629 | 47.9465 | 0.2608 | 5 | 2 | 22 | 70.4 |
CC12CCN1CS(=O)(=O)C21CCN1 | CC12CCN1CS(=O)(=O)C21CCN1 | true | CC1(C)CC2CCC2(C)C12CCC2 | O=S1(=O)CN2CCC2C12CCN2 | 202.279 | 48.8655 | -0.4737 | 4 | 1 | 27 | 49.41 |
NC1=CNC(NC(=N)CC#N)=C1Cl | N#CCC(=N)Nc1[nH]cc(N)c1Cl | false | CCCC(C)CC1CCC(C)C1C | c1cc[nH]c1 | 197.629 | 51.7945 | 1.55315 | 3 | 4 | 21 | 101.48 |
CC1C2N1CCC1=C2N=C(CN)S1 | CC1C2c3nc(CN)sc3CCN12 | false | CCC1CC2CCC3C(C)C3C2C1 | c1nc2c(s1)CCN1CC21 | 195.291 | 52.6184 | 0.9031 | 4 | 1 | 26 | 41.92 |
OC1=CC2=C(NC3CN2C3)C=C1Cl | Oc1cc2c(cc1Cl)NC1CN2C1 | false | CC1CC2CC3CC(C3)C2CC1C | c1ccc2c(c1)NC1CN2C1 | 196.637 | 52.7405 | 1.6597 | 3 | 2 | 22 | 35.5 |
CCC1C(C)ON=C(C)N1C(N)=S | CCC1C(C)ON=C(C)N1C(N)=S | true | CCC1C(C)CCC(C)C1C(C)C | C1=NOCCN1 | 201.295 | 56.3594 | 1.0627 | 3 | 1 | 28 | 50.85 |
CC=C(CC=NN)C1=C(N)C=CS1 | CC=C(CC=NN)c1sccc1N | false | CCCCC(CC)C1CCCC1C | c1ccsc1 | 195.291 | 59.6788 | 2.0682 | 4 | 2 | 26 | 64.4 |
CC12C(CO)C=NN1C(=S)NC2=C | C=C1NC(=S)N2N=CC(CO)C12C | false | CCC1CCC2C(C)CC(C)C12C | C=C1NC(=S)N2N=CCC12 | 197.263 | 54.1855 | 0.0568 | 3 | 2 | 24 | 47.86 |
CN1C(CC=O)S(=O)(=O)COC1=N | CN1C(=N)OCS(=O)(=O)C1CC=O | false | CCCC1C(C)C(C)CCC1(C)C | N=C1NCS(=O)(=O)CO1 | 206.223 | 44.8305 | -0.82943 | 5 | 1 | 23 | 87.53 |
CCC1=NSC=C1NCC1CN1C | CCc1nscc1NCC1CN1C | false | CCC1CCCC1CCC1CC1C | c1nscc1NCC1CN1 | 197.307 | 56.3997 | 1.4314 | 4 | 1 | 28 | 27.93 |
S=C1NC=NCC=C(N1)C1CCN1 | S=C1NC=NCC=C(C2CCN2)N1 | false | CC1CCCCCC(C2CCC2)C1 | S=C1NC=NCC=C(C2CCN2)N1 | 196.279 | 56.7191 | -0.2618 | 3 | 3 | 25 | 48.45 |
OC1=C(NC(=O)CCC#C)N=CS1 | C#CCCC(=O)Nc1ncsc1O | false | CCCCC(C)CC1CCCC1C | c1cscn1 | 196.231 | 50.4755 | 1.2006 | 4 | 2 | 21 | 62.22 |
CN=C1NC(CC=CC#N)=C(O)S1 | CN=c1[nH]c(CC=CC#N)c(O)s1 | false | CCCCCC1CC(CC)CC1C | N=c1[nH]ccs1 | 195.247 | 50.2785 | 0.93458 | 4 | 2 | 22 | 72.17 |
O=C1NC2=C(COC(CC#C)=C2)S1 | C#CCC1=Cc2[nH]c(=O)sc2CO1 | false | CCCC1CCC2CC(C)CC2C1 | O=c1[nH]c2c(s1)COC=C2 | 193.227 | 51.1557 | 1.3308 | 3 | 1 | 20 | 42.09 |
ON1C2(CC2C=NNS1(=O)=O)C=C | C=CC12CC1C=NNS(=O)(=O)N2O | false | CCC12CC1CCCC(C)(C)C2C | O=S1(=O)NN=CC2CC2N1 | 203.223 | 45.208 | -0.5439 | 4 | 2 | 22 | 82 |
C=C1CC(=O)C23CN2C(=S)NNC13 | C=C1CC(=O)C23CN2C(=S)NNC13 | true | CC1CC(C)C23CC2C(C)CCC13 | C=C1CC(=O)C23CN2C(=S)NNC13 | 195.247 | 50.8584 | -0.6689 | 3 | 2 | 22 | 44.14 |
CC1CC2C(=O)NN=C2CS1(=O)=O | CC1CC2C(=O)NN=C2CS1(=O)=O | true | CC1CCC2CC(C)(C)C(C)CC12 | O=C1NN=C2CS(=O)(=O)CCC12 | 202.235 | 46.9335 | -0.7046 | 4 | 1 | 23 | 75.6 |
O=C1SN2C(SC3=C2C=NNC3)=C1 | O=c1cc2sc3c(n2s1)C=NNC3 | false | CC1CC2CC3CCCCC3C2C1 | O=c1cc2sc3c(n2s1)C=NNC3 | 211.271 | 53.8547 | 0.8596 | 6 | 1 | 18 | 45.87 |
O=S1(=O)COC1C=CC1CC1C#C | C#CC1CC1C=CC1OCS1(=O)=O | false | CCC1CC1CCC1CCC1(C)C | O=S1(=O)COC1C=CC1CC1 | 198.243 | 48.2298 | 0.5405 | 3 | 0 | 23 | 43.37 |
CC(CC(C)=C)NC1=NNC(=O)S1 | C=C(C)CC(C)Nc1n[nH]c(=O)s1 | false | CC(C)CC(C)CC1CCC(C)C1 | O=c1[nH]ncs1 | 199.279 | 55.2504 | 1.598 | 4 | 2 | 26 | 57.78 |
CC1CNN=CC1C1=CNC=C1Cl | CC1CNN=CC1c1c[nH]cc1Cl | false | CC1CCCCC1C1CCCC1C | C1=NNCCC1c1cc[nH]c1 | 197.669 | 54.2024 | 1.9768 | 2 | 2 | 25 | 40.18 |
CCC1=C(O)SN=C1NN1CCC1 | CCc1c(NN2CCC2)nsc1O | false | CCC1C(C)CCC1CC1CCC1 | c1cc(NN2CCC2)ns1 | 199.279 | 52.9695 | 1.4437 | 5 | 2 | 26 | 48.39 |
COC1=CNC(=S)N(CC=O)OC1 | COC1=CNC(=S)N(CC=O)OC1 | true | CCCC1CCC(CC)CCC1C | S=C1NC=CCON1 | 202.235 | 49.5477 | -0.2052 | 4 | 1 | 23 | 50.8 |
NCC1(CCC2CC12)NC(=S)NO | NCC1(NC(=S)NO)CCC2CC21 | false | CCC(C)CC1(CC)CCC2CC21 | C1CC2CC2C1 | 201.295 | 53.2723 | -0.0329 | 3 | 4 | 28 | 70.31 |
CC1NC1C1CCNC1S(N)(=O)=O | CC1NC1C1CCNC1S(N)(=O)=O | true | CC1CC1C1CCCC1C(C)(C)C | C1CC(C2CN2)CN1 | 205.283 | 49.3906 | -1.4292 | 4 | 3 | 28 | 94.13 |
COC1=CC2(CN)CS(=O)(=O)N2C1 | COC1=CC2(CN)CS(=O)(=O)N2C1 | true | CCC1CC2C(C)(C)CC2(CC)C1 | O=S1(=O)CC2C=CCN21 | 204.251 | 47.3702 | -1.1268 | 4 | 1 | 25 | 72.63 |
COC1=CN2C(SC=C2C(C)N)=N1 | COc1cn2c(C(C)N)csc2n1 | false | CCC1CC2CCC(C(C)C)C2C1 | c1cn2ccsc2n1 | 197.263 | 52.2234 | 1.4241 | 5 | 1 | 24 | 52.55 |
NC1C2OCCOC3=C(SN=N3)C12 | NC1C2OCCOc3nnsc3C12 | false | CC1C2CCCCC3CCCC3C12 | C1COC2CC2c2snnc2O1 | 199.235 | 45.8604 | -0.2598 | 6 | 1 | 22 | 70.26 |
CC12CC(O)(C=CCC1O)S2(=O)=O | CC12CC(O)(C=CCC1O)S2(=O)=O | true | CC1CCCC2(C)CC1(C)C2(C)C | O=S1(=O)C2C=CCCC1C2 | 204.247 | 46.6554 | -0.427 | 4 | 2 | 25 | 74.6 |
NN1CC2(CC=CC2)CCS1(=O)=O | NN1CC2(CC=CC2)CCS1(=O)=O | true | CC1CC2(CCCC2)CCC1(C)C | O=S1(=O)CCC2(CC=CC2)CN1 | 202.279 | 50.1042 | 0.232 | 3 | 1 | 27 | 63.4 |
CC1C2CC(O)CC12NNC(N)=S | CC1C2CC(O)CC12NNC(N)=S | true | CC(C)CCC12CC(C)CC1C2C | C1CC2CC2C1 | 201.295 | 53.6826 | -0.5164 | 3 | 4 | 28 | 70.31 |
NC(C=CCO)C1=CC(O)=C(O)S1 | NC(C=CCO)c1cc(O)c(O)s1 | false | CCCCC(C)C1CC(C)C(C)C1 | c1ccsc1 | 201.247 | 50.8028 | 0.7076 | 5 | 4 | 24 | 86.71 |
NC1CC2C(C1)N2S(=O)(=O)CC=C | C=CCS(=O)(=O)N1C2CC(N)CC21 | false | CCCC(C)(C)C1C2CC(C)CC21 | C1CC2NC2C1 | 202.279 | 50.6082 | -0.3239 | 3 | 1 | 27 | 63.17 |
CCOS(=O)(=O)C1(OC1C#C)C#N | C#CC1OC1(C#N)S(=O)(=O)OCC | false | CCCC(C)(C)C1(CC)CC1CC | C1CO1 | 201.203 | 42.5958 | -0.39542 | 5 | 0 | 20 | 79.69 |
CNC1CC2(C)C3C2S(=O)(=O)NC13 | CNC1CC2(C)C3C1NS(=O)(=O)C32 | false | CCC1CC2(C)C3C1CC(C)(C)C32 | O=S1(=O)NC2CCC3C2C31 | 202.279 | 48.6932 | -0.7156 | 3 | 2 | 27 | 58.2 |
CC12CC(C1)N(C2)C1=NSC(N)=C1 | CC12CC(C1)N(c1cc(N)sn1)C2 | false | CC1CCC(C2CC3(C)CC2C3)C1 | c1cc(N2CC3CC2C3)ns1 | 195.291 | 55.0014 | 1.714 | 4 | 1 | 26 | 42.15 |
COC12C(CCC1=C)C1=CSC=C21 | C=C1CCC2c3cscc3C12OC | false | CCC12C(C)CCC1C1CCCC12 | C=C1CCC2c3cscc3C12 | 192.283 | 54.121 | 3.037 | 2 | 0 | 25 | 9.23 |
CC1C2NNC(=S)NCC2C1C=O | CC1C(C=O)C2CNC(=S)NNC12 | false | CCC1C(C)C2CCC(C)CCC12 | S=C1NCC2CCC2NN1 | 199.279 | 52.8681 | -0.5817 | 3 | 3 | 26 | 53.16 |
CC1CN(OCC=C)C(=O)S1(=O)=O | C=CCON1CC(C)S(=O)(=O)C1=O | false | CCCCC1CC(C)C(C)(C)C1C | O=C1NCCS1(=O)=O | 205.235 | 46.6328 | 0.3429 | 4 | 0 | 24 | 63.68 |
ONC(=S)NC1CC1(O)C=CC#C | C#CC=CC1(O)CC1NC(=S)NO | false | CCCCC1(C)CC1CC(C)CC | C1CC1 | 198.247 | 51.9837 | -0.4675 | 3 | 4 | 23 | 64.52 |
C1CC2=COC=CC3=CSC(=N1)N23 | C1=CC2=CSC3=NCCC(=CO1)N23 | false | C1CCC2CCC3CCCC(C1)C23 | C1=CC2=CSC3=NCCC(=CO1)N23 | 192.243 | 52.74 | 2.0216 | 4 | 0 | 21 | 24.83 |
CCNC(=S)NC(=N)N(O)CC=C | C=CCN(O)C(=N)NC(=S)NCC | false | CCCC(C)CC(C)C(C)CCC | 202.283 | 55.8266 | 0.28237 | 3 | 4 | 27 | 71.38 | |
CC1COC11CC2=C(C1)SC(=O)N2 | CC1COC12Cc1[nH]c(=O)sc1C2 | false | CC1CC2CC3(CCC3C)CC2C1 | O=c1[nH]c2c(s1)CC1(CCO1)C2 | 197.259 | 50.1947 | 0.9401 | 3 | 1 | 24 | 42.09 |
NCC=C1OCCOS(=O)(=O)C=C1 | NCC=C1C=CS(=O)(=O)OCCO1 | false | CCCC1CCCCC(C)(C)CC1 | C=C1C=CS(=O)(=O)OCCO1 | 205.235 | 47.1012 | -0.2807 | 5 | 1 | 24 | 78.62 |
COC1=NC(N)=CC(NC=O)=C1Cl | COc1nc(N)cc(NC=O)c1Cl | false | CCCC1CC(C)CC(CC)C1C | c1ccncc1 | 201.613 | 49.8981 | 0.8941 | 4 | 2 | 21 | 77.24 |
OCC1=NNC(=C1)C1=CSC(=O)N1 | O=c1[nH]c(-c2cc(CO)n[nH]2)cs1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1[nH]c(-c2ccn[nH]2)cs1 | 197.219 | 48.4442 | 0.3188 | 4 | 3 | 20 | 81.77 |
COCC(=O)C1=CN2SC=CC2=C1 | COCC(=O)c1cc2ccsn2c1 | false | CCCC(C)C1CC2CCCC2C1 | c1cc2ccsn2c1 | 195.243 | 51.4805 | 1.8299 | 4 | 0 | 22 | 30.71 |
OC1=C(SC=N1)C1=NC(CN1)C=C | C=CC1CNC(c2scnc2O)=N1 | false | CCC1CCC(C2CCCC2C)C1 | c1ncc(C2=NCCN2)s1 | 195.247 | 52.3035 | 0.7531 | 5 | 2 | 22 | 57.51 |
ClC1=CNC(C=C)=C1C1CC1C=O | C=Cc1[nH]cc(Cl)c1C1CC1C=O | false | CCC1CC1C1C(C)CCC1CC | c1cc(C2CC2)c[nH]1 | 195.649 | 52.8057 | 2.6135 | 1 | 1 | 23 | 32.86 |
C1C2COC=CC1N2C1=NSN=N1 | C1=CC2CC(CO1)N2c1nnsn1 | false | C1CCC(C2C3CCCCC2C3)C1 | C1=CC2CC(CO1)N2c1nnsn1 | 196.235 | 47.468 | 0.4243 | 6 | 0 | 21 | 51.14 |
CC1C2C=CC(C=NO)C2S1(=O)=O | CC1C2C=CC(C=NO)C2S1(=O)=O | true | CCCC1CCC2C(C)C(C)(C)C12 | O=S1(=O)CC2C=CCC21 | 201.247 | 48.5683 | 0.4341 | 4 | 1 | 24 | 66.73 |
O=C1ON=C(S1)C12CC3C(C1)C3C2 | O=c1onc(C23CC4C(C2)C4C3)s1 | false | CC1CCC(C23CC4C(C2)C4C3)C1 | O=c1onc(C23CC4C(C2)C4C3)s1 | 195.243 | 46.649 | 1.3938 | 4 | 0 | 22 | 43.1 |
CC1CC1C1=CSC(O)=C1C(N)=N | CC1CC1c1csc(O)c1C(=N)N | false | CC(C)C1C(C)CCC1C1CC1C | c1cc(C2CC2)cs1 | 196.275 | 53.5219 | 1.86117 | 3 | 3 | 25 | 70.1 |
CC1CC2(CC2C(C)=C1)NC(N)=S | CC1=CC(C)CC2(NC(N)=S)CC12 | false | CC(C)CC12CC(C)CC(C)C1C2 | C1=CC2CC2CC1 | 196.319 | 58.2971 | 1.5644 | 1 | 2 | 29 | 38.05 |
OCS(=O)(=O)CC1COC(C1)C#C | C#CC1CC(CS(=O)(=O)CO)CO1 | false | CCC1CCC(CC(C)(C)CC)C1 | C1CCOC1 | 204.247 | 47.5526 | -0.6107 | 4 | 1 | 25 | 63.6 |
CCC1(C)NCCC2=C1SC(=N)N2 | CCC1(C)NCCc2[nH]c(=N)sc21 | false | CCC1(C)CCCC2CC(C)CC21 | N=c1[nH]c2c(s1)CNCC2 | 197.307 | 53.8741 | 1.32657 | 3 | 3 | 28 | 51.67 |
NC(C1=NNC2CC1C2)S(N)(=O)=O | NC(C1=NNC2CC1C2)S(N)(=O)=O | true | CC(C1CCC2CC1C2)C(C)(C)C | C1=NNC2CC1C2 | 204.255 | 48.1653 | -1.7025 | 5 | 3 | 25 | 110.57 |
O=S1(=O)OC2C3CC(CN3)C=C2O1 | O=S1(=O)OC2=CC3CNC(C3)C2O1 | false | CC1(C)CC2CC3CCC(C3)C2C1 | O=S1(=O)OC2=CC3CNC(C3)C2O1 | 203.219 | 42.8585 | -0.4778 | 5 | 1 | 22 | 64.63 |
CC=CCOC(CN)C1=NC=CS1 | CC=CCOC(CN)c1nccs1 | false | CCCCCC(CC)C1CCCC1 | c1cscn1 | 198.291 | 54.6754 | 1.7356 | 4 | 1 | 27 | 48.14 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.