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#CC1=C(C2CO2)C(N)=C(O)S1 | CC#Cc1sc(O)c(N)c1C1CO1 | false | CCCC1CC(C)C(C)C1C1CC1 | c1cc(C2CO2)cs1 | 195.243 | 51.6412 | 1.4786 | 4 | 2 | 22 | 58.78 |
NC1=NC2=NCC(CN2S1)C1CC1 | NC1=NC2=NCC(C3CC3)CN2S1 | false | CC1CC2CCC(C3CC3)CC2C1 | C1=NC2=NCC(C3CC3)CN2S1 | 196.279 | 54.4354 | 0.6607 | 5 | 1 | 25 | 53.98 |
CC(=C)COCC(=C)S(=O)(=O)NN | C=C(C)COCC(=C)S(=O)(=O)NN | false | CCC(C)(C)C(C)CCCC(C)C | 206.267 | 51.0159 | -0.1141 | 4 | 2 | 27 | 81.42 | |
CC1=C(CCN)N(C=O)C(S1)=NO | Cc1sc(=NO)n(C=O)c1CCN | false | CCCC1C(C)CC(CC)C1CC | N=c1[nH]ccs1 | 201.251 | 49.3024 | -0.31258 | 6 | 2 | 24 | 80.61 |
CC(C=O)C1(CN1)C(=O)NC(N)=S | CC(C=O)C1(C(=O)NC(N)=S)CN1 | false | CCC(C)C1(C(C)CC(C)C)CC1 | C1CN1 | 201.251 | 50.8898 | -1.4768 | 4 | 3 | 24 | 94.13 |
CCNC1=CSC(C(N)C=C)=C1O | C=CC(N)c1scc(NCC)c1O | false | CCCC1CCC(C(C)CC)C1C | c1ccsc1 | 198.291 | 57.2729 | 2.0713 | 4 | 3 | 27 | 58.28 |
CNC1CC1CC1=NSN(O)C1=N | CNC1CC1Cc1nsn(O)c1=N | false | CCC1CC1CC1CCC(C)C1C | N=c1[nH]snc1CC1CC1 | 200.267 | 47.8019 | -0.18823 | 6 | 3 | 25 | 73.93 |
OC1=C(Cl)C2=C(NCC=C2C#N)O1 | N#CC1=CCNc2oc(O)c(Cl)c21 | false | CCC1CCCC2CC(C)C(C)C12 | C1=Cc2ccoc2NC1 | 196.593 | 47.4625 | 1.97108 | 4 | 2 | 18 | 69.19 |
CC1=C(N2C=NCC=N2)C(Cl)=CN1 | Cc1[nH]cc(Cl)c1N1C=NCC=N1 | false | CC1CCC(C)C1C1CCCCC1 | C1=NCC=NN1c1cc[nH]c1 | 196.641 | 54.8697 | 1.81062 | 3 | 1 | 22 | 43.75 |
CC1N(OCC1=O)S(=O)(=O)C=CN | CC1C(=O)CON1S(=O)(=O)C=CN | false | CCCC(C)(C)C1CCC(C)C1C | O=C1CNOC1 | 206.223 | 44.5072 | -1.0491 | 5 | 1 | 23 | 89.7 |
OC(C1CCC=NN1)C1=NN=CS1 | OC(c1nncs1)C1CCC=NN1 | false | CC(C1CCCCC1)C1CCCC1 | C1=NNC(Cc2nncs2)CC1 | 198.251 | 49.5185 | 0.3093 | 6 | 2 | 23 | 70.4 |
ON=CCC(CC1=NC=NS1)C=O | O=CC(CC=NO)Cc1ncns1 | false | CCCCC(CC)CC1CCCC1 | c1ncsn1 | 199.235 | 48.0625 | 0.7458 | 6 | 1 | 22 | 75.44 |
CC1(O)CN(C(C=C)=NN)S1(=O)=O | C=CC(=NN)N1CC(C)(O)S1(=O)=O | false | CCC(CC)C1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 205.239 | 48.069 | -1.2015 | 5 | 2 | 24 | 95.99 |
CC(=O)C1=NSC=C1CC(=O)C#C | C#CC(=O)Cc1csnc1C(C)=O | false | CCC(C)CC1CCCC1C(C)C | c1cnsc1 | 193.227 | 49.6625 | 1.0905 | 4 | 0 | 20 | 47.03 |
CN1C(N)=NC2=C1OS(=O)(=O)C2=O | Cn1c(N)nc2c1OS(=O)(=O)C2=O | false | CC1CC2C(CC(C)(C)C2C)C1C | O=C1c2nc[nH]c2OS1(=O)=O | 203.179 | 41.4987 | -1.1353 | 7 | 1 | 18 | 104.28 |
CNS(=O)(=O)C1CC2CCC1C2O | CNS(=O)(=O)C1CC2CCC1C2O | true | CCC(C)(C)C1CC2CCC1C2C | C1CC2CCC1C2 | 205.279 | 48.6053 | -0.305 | 3 | 2 | 28 | 66.4 |
CNN1SC=C2C1=NCC2(C)C=O | CNN1SC=C2C1=NCC2(C)C=O | true | CCC1CCC2C1CCC2(C)CC | C1=C2CCN=C2NS1 | 197.263 | 53.0457 | 0.5858 | 5 | 1 | 24 | 44.7 |
NC1=NC2CC(C2)(C1)S(=O)(=O)CO | NC1=NC2CC(S(=O)(=O)CO)(C1)C2 | false | CCC(C)(C)C12CC(C)CC(C1)C2 | C1=NC2CC(C1)C2 | 204.251 | 47.998 | -0.9869 | 5 | 2 | 25 | 92.75 |
CC(=N)N1OC2=C(SC=C2C)N=C1 | CC(=N)N1C=Nc2scc(C)c2O1 | false | CC(C)C1CCC2CCC(C)C2C1 | C1=Nc2sccc2ON1 | 195.247 | 53.0757 | 2.32289 | 4 | 1 | 22 | 48.68 |
O=C1COC2=CCS(=O)(=O)CNN12 | O=C1COC2=CCS(=O)(=O)CNN12 | true | CC1CCC2CCC(C)(C)CCC12 | O=C1COC2=CCS(=O)(=O)CNN12 | 204.207 | 42.6705 | -1.4229 | 5 | 1 | 21 | 75.71 |
CNNC1=NSC2=C1C1(O)CN2C1 | CNNc1nsc2c1C1(O)CN2C1 | false | CCCC1CCC2C3CC(C)(C3)C12 | c1nsc2c1C1CN2C1 | 198.251 | 50.9062 | -0.2894 | 6 | 3 | 23 | 60.42 |
COC(=NN1CC1)S(=O)(=O)N(C)C | COC(=NN1CC1)S(=O)(=O)N(C)C | true | CCC(CC1CC1)C(C)(C)C(C)C | C1CN1 | 207.255 | 48.6238 | -0.8892 | 5 | 0 | 26 | 61.98 |
OCCCC1=CCOC2=C1SC=N2 | OCCCC1=CCOc2ncsc21 | false | CCCCC1CCCC2CCCC12 | C1=Cc2scnc2OC1 | 197.259 | 51.9058 | 1.6914 | 4 | 1 | 24 | 42.35 |
ON1C=CC2=CC=CC=CN2C1=S | ON1C=CC2=CC=CC=CN2C1=S | true | CC1CCC2CCCCCC2C1C | S=C1NC=CC2=CC=CC=CN12 | 192.243 | 53.5655 | 1.7592 | 2 | 1 | 21 | 26.71 |
O=S1(=O)NOCC2=CC3OC12C=C3 | O=S1(=O)NOCC2=CC3C=CC21O3 | false | CC1(C)CCCC2CC3CCC21C3 | O=S1(=O)NOCC2=CC3C=CC21O3 | 201.203 | 42.8345 | -0.5577 | 4 | 1 | 20 | 64.63 |
CC12CC3NC3C1NS(=O)(=O)C2O | CC12CC3NC3C1NS(=O)(=O)C2O | true | CC1C(C)(C)CC2C3CC3CC21C | O=S1(=O)CC2CC3NC3C2N1 | 204.251 | 45.286 | -1.6432 | 4 | 3 | 25 | 88.34 |
CCN1N=CC2=C(NC1=O)SC=C2 | CCN1N=Cc2ccsc2NC1=O | false | CCC1CCC2CCCC2CC1C | O=C1NN=Cc2ccsc2N1 | 195.247 | 53.3117 | 1.9494 | 3 | 1 | 22 | 44.7 |
NC1=CC(Cl)=CN1N1CCS1(=O)=O | Nc1cc(Cl)cn1N1CCS1(=O)=O | false | CC1CC(C)C(C2CCC2(C)C)C1 | O=S1(=O)CCN1n1cccc1 | 221.669 | 50.7252 | 0.0051 | 4 | 1 | 21 | 68.33 |
CC(N)C#CC1(C)NS(=O)(=O)C=C1 | CC(N)C#CC1(C)C=CS(=O)(=O)N1 | false | CC(C)CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 200.263 | 51.0259 | -0.4576 | 3 | 2 | 25 | 72.19 |
OCC1=CNC(=S)N(O)C1CC=C | C=CCC1C(CO)=CNC(=S)N1O | false | CCCC1C(CC)CCC(C)C1C | S=C1NC=CCN1 | 200.263 | 53.13 | 0.3866 | 3 | 3 | 25 | 55.73 |
CCC(CC)C1=C2C=CSN2C=N1 | CCC(CC)c1ncn2sccc12 | false | CCC(CC)C1CCC2CCCC21 | c1cc2cncn2s1 | 194.303 | 56.392 | 3.2994 | 3 | 0 | 27 | 17.3 |
CC(N=C1SNC=N1)C1(O)COC1 | CC(N=c1nc[nH]s1)C1(O)COC1 | false | CC(CC1CCCC1)C1(C)CCC1 | c1nc(=NCC2COC2)s[nH]1 | 201.251 | 47.2585 | -0.4783 | 5 | 2 | 24 | 70.5 |
ONC(=S)NC(C=C)C(=C)C1CO1 | C=CC(NC(=S)NO)C(=C)C1CO1 | false | CCC(C)CC(CC)C(C)C1CC1 | C1CO1 | 200.263 | 53.5209 | 0.3493 | 3 | 3 | 25 | 56.82 |
CCC(C=C)C1CC11CNC(=S)N1 | C=CC(CC)C1CC12CNC(=S)N2 | false | CCC(CC)C1CC12CCC(C)C2 | S=C1NCC2(CC2)N1 | 196.319 | 58.5524 | 1.435 | 1 | 2 | 29 | 24.06 |
CCC1=CCOS(=O)(=O)C1(O)C#N | CCC1=CCOS(=O)(=O)C1(O)C#N | true | CCC1CCCC(C)(C)C1(C)CC | O=S1(=O)CC=CCO1 | 203.219 | 43.8086 | -0.10502 | 5 | 1 | 22 | 87.39 |
O=C1CN(C1)C=NCC1=NSN=C1 | O=C1CN(C=NCc2cnsn2)C1 | false | CC1CC(CCCC2CCCC2)C1 | O=C1CN(C=NCc2cnsn2)C1 | 196.235 | 48.685 | -0.0489 | 5 | 0 | 21 | 58.45 |
ON=CN(C=C)C1=CC=NC=C1Cl | C=CN(C=NO)c1ccncc1Cl | false | CCCC(CC)C1CCCCC1C | c1ccncc1 | 197.625 | 52.2015 | 2.1024 | 3 | 1 | 21 | 48.72 |
CCC1=NOC(C)C=CNS1(=O)=O | CCC1=NOC(C)C=CNS1(=O)=O | true | CCC1CCC(C)CCCC1(C)C | O=S1(=O)C=NOCC=CN1 | 204.251 | 49.4685 | 0.5617 | 4 | 1 | 25 | 67.76 |
CC(C(=C)CO)C1=C(C=O)N=NS1 | C=C(CO)C(C)c1snnc1C=O | false | CCC(C)C(C)C1CCCC1CC | c1csnn1 | 198.247 | 49.9373 | 1.0026 | 5 | 1 | 23 | 63.08 |
CC(N)C12C(O)C1C=COS2(=O)=O | CC(N)C12C(O)C1C=COS2(=O)=O | true | CC(C)C12C(C)C1CCCC2(C)C | O=S1(=O)OC=CC2CC21 | 205.235 | 45.022 | -1.0632 | 5 | 2 | 24 | 89.62 |
COC1=C2CNN=C2SN1C(C)=N | COC1=C2CNN=C2SN1C(C)=N | true | CCC1C(C(C)C)CC2CCCC21 | C1=C2CNN=C2SN1 | 198.251 | 52.3034 | 0.72207 | 5 | 2 | 23 | 60.71 |
NC1=C(O)SC=C1N=C1NC=CN1 | Nc1c(N=c2[nH]cc[nH]2)csc1O | false | CC1CCC(CC2CCCC2)C1C | c1c[nH]c(=Nc2ccsc2)[nH]1 | 196.235 | 50.7626 | 0.9245 | 4 | 4 | 21 | 90.19 |
CC1=C2OC(C=COC2=CS1)C#N | Cc1scc2c1OC(C#N)C=CO2 | false | CCC1CCCC2CCC(C)C2C1 | C1=COc2cscc2OC1 | 193.227 | 48.853 | 2.2336 | 4 | 0 | 20 | 42.25 |
CC(O)C1=C(N)C(Cl)=C2NN=CN12 | CC(O)c1c(N)c(Cl)c2[nH]ncn12 | false | CC(C)C1C(C)C(C)C2CCCC21 | c1cc2[nH]ncn2c1 | 200.629 | 49.5989 | 0.9513 | 4 | 3 | 22 | 79.34 |
COS(=O)(=O)NC(=N)C(=C)C(C)=O | C=C(C(=N)NS(=O)(=O)OC)C(C)=O | false | CCC(C)(C)CC(C)C(C)C(C)C | 206.223 | 46.6122 | -0.41033 | 5 | 2 | 23 | 96.32 | |
CC1=NN=C(S1)C(O)CNCC#C | C#CCNCC(O)c1nnc(C)s1 | false | CCCCCC(C)C1CCC(C)C1 | c1nncs1 | 197.263 | 51.3085 | 0.10272 | 5 | 2 | 24 | 58.04 |
OCCC12CCC1C1=NSN=C1C2 | OCCC12CCC1c1nsnc1C2 | false | CCCC12CCC1C1CCCC1C2 | C1CC2c3nsnc3CC12 | 196.275 | 49.7238 | 1.3404 | 4 | 1 | 25 | 46.01 |
CN=C1NC2C=COC1CS2(=O)=O | CN=C1NC2C=COC1CS2(=O)=O | true | CCC1CC2CCCC1CC2(C)C | N=C1NC2C=COC1CS2(=O)=O | 202.235 | 48.0825 | -0.7287 | 4 | 1 | 23 | 67.76 |
OC12CC1NCC2CC1=NN=NS1 | OC12CC1NCC2Cc1nnns1 | false | CC12CC1CCC2CC1CCCC1 | C1NC2CC2C1Cc1nnns1 | 198.251 | 46.2555 | -0.8016 | 6 | 2 | 23 | 70.93 |
CNC1CC1NC(=S)N(C)C=NC | CN=CN(C)C(=S)NC1CC1NC | false | CCCC(C)C(C)CC1CC1CC | C1CC1 | 200.311 | 59.1654 | -0.1889 | 3 | 2 | 29 | 39.66 |
ONC(=O)C=CS(=O)(=O)CC1CN1 | O=C(C=CS(=O)(=O)CC1CN1)NO | false | CCC(C)CCC(C)(C)CC1CC1 | C1CN1 | 206.223 | 44.6467 | -1.6079 | 5 | 3 | 23 | 105.41 |
CN1C=C(CC1=N)NS(=O)(=O)C#C | C#CS(=O)(=O)NC1=CN(C)C(=N)C1 | false | CCC(C)(C)CC1CC(C)C(C)C1 | N=C1CC=CN1 | 199.235 | 49.0782 | -0.34933 | 3 | 2 | 22 | 73.26 |
OCC1=NOCC2=C(Cl)C=NC=C12 | OCC1=NOCc2c(Cl)cncc21 | false | CCC1CCCC2C(C)CCCC12 | C1=NOCc2ccncc21 | 198.609 | 47.6588 | 0.9616 | 4 | 1 | 20 | 54.71 |
C=CC12CC=CC(=O)S(=O)(=O)C1O2 | C=CC12CC=CC(=O)S(=O)(=O)C1O2 | true | CCC12CCCC(C)C(C)(C)C1C2 | O=C1C=CCC2OC2S1(=O)=O | 200.215 | 45.4848 | 0.1688 | 4 | 0 | 21 | 63.74 |
CNCC(CO)NC(=S)N(O)C=C | C=CN(O)C(=S)NC(CO)CNC | false | CCCC(CC)CC(C)C(C)CC | 205.283 | 54.3567 | -0.7241 | 4 | 4 | 28 | 67.76 | |
COC(C)=C(C)CN(N)S(C)(=O)=O | COC(C)=C(C)CN(N)S(C)(=O)=O | true | CCC(C)C(C)CC(C)C(C)(C)C | 208.283 | 51.1202 | 0.062 | 4 | 1 | 29 | 72.63 | |
NC(=S)N1C2C(=O)CC3=NN=CC123 | NC(=S)N1C2C(=O)CC3=NN=CC321 | false | CC(C)C1C2C(C)CC3CCCC312 | O=C1CC2=NN=CC23NC13 | 194.219 | 50.6944 | -0.9338 | 4 | 1 | 19 | 70.82 |
CNCC1(CO)CS(=O)(=O)C=C1N | CNCC1(CO)CS(=O)(=O)C=C1N | true | CCCC1(CC)CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 206.267 | 49.5027 | -1.587 | 5 | 3 | 27 | 92.42 |
CS(=O)(=O)NNCC1=CC=CN=C1 | CS(=O)(=O)NNCc1cccnc1 | false | CC(C)(C)CCCC1CCCCC1 | c1ccncc1 | 201.251 | 49.0562 | -0.3646 | 4 | 2 | 24 | 71.09 |
N=C1NCC=CC1CC1=CC=CS1 | N=C1NCC=CC1Cc1cccs1 | false | CC1CCCCC1CC1CCCC1 | N=C1NCC=CC1Cc1cccs1 | 192.287 | 56.3824 | 2.04347 | 2 | 2 | 25 | 35.88 |
CC1OC(C)(C=C1)C1=CSC(=O)S1 | CC1C=CC(C)(c2csc(=O)s2)O1 | false | CC1CCC(C2(C)CCC(C)C2)C1 | O=c1scc(C2C=CCO2)s1 | 214.311 | 55.505 | 2.3599 | 4 | 0 | 23 | 26.3 |
CCC(=O)CC(=C)C1=C(O)C=CS1 | C=C(CC(=O)CC)c1sccc1O | false | CCC(C)CC(C)C1CCCC1C | c1ccsc1 | 196.271 | 54.9328 | 2.8361 | 3 | 1 | 25 | 37.3 |
NN1C(=C)C(=N)NC(C#C)S1(=O)=O | C#CC1NC(=N)C(=C)N(N)S1(=O)=O | false | CCC1CC(C)C(C)C(C)C1(C)C | C=C1NS(=O)(=O)CNC1=N | 200.223 | 47.5696 | -1.45463 | 4 | 3 | 21 | 99.28 |
CC1=NSC=C1C1=NN=C(CO)C1 | Cc1nscc1C1=NN=C(CO)C1 | false | CCC1CCC(C2CCCC2C)C1 | C1=NN=C(c2cnsc2)C1 | 195.247 | 52.5258 | 0.99262 | 5 | 1 | 22 | 57.84 |
C=CS(=O)(=O)CN1NC2CC2C1=O | C=CS(=O)(=O)CN1NC2CC2C1=O | true | CCC(C)(C)CC1CC2CC2C1C | O=C1NNC2CC12 | 202.235 | 45.8605 | -0.7625 | 4 | 1 | 23 | 66.48 |
OCCC1CCN(C1)S(=O)(=O)C#N | N#CS(=O)(=O)N1CCC(CCO)C1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1CCNC1 | 204.251 | 45.9156 | -0.49842 | 4 | 1 | 25 | 81.4 |
CC1C(=O)OCC(O)(C=C)S1(=O)=O | C=CC1(O)COC(=O)C(C)S1(=O)=O | false | CCC1(C)CCC(C)C(C)C1(C)C | O=C1CS(=O)(=O)CCO1 | 206.219 | 44.4876 | -0.7789 | 5 | 1 | 23 | 80.67 |
O=S1(=O)C2C3OC4(CCCC14)OC23 | O=S1(=O)C2C3OC4(CCCC41)OC32 | false | CC1(C)C2C3CC4(CCCC41)CC32 | O=S1(=O)C2C3OC4(CCCC41)OC32 | 202.231 | 42.8238 | -0.1702 | 4 | 0 | 23 | 52.6 |
OCS(=O)(=O)C1C=CN2N=CC=C12 | O=S(=O)(CO)C1C=Cn2nccc21 | false | CCC(C)(C)C1CCC2CCCC21 | C1=Cn2nccc2C1 | 200.219 | 46.3036 | -0.2269 | 5 | 1 | 21 | 72.19 |
CC1COC=CC2(CC12)S(O)(=O)=O | CC1COC=CC2(S(=O)(=O)O)CC12 | false | CC1CCCCC2(C(C)(C)C)CC12 | C1=CC2CC2CCO1 | 204.247 | 46.6426 | 0.8129 | 3 | 1 | 25 | 63.6 |
CNC(=O)C(=NN)C1=C(C)C=CS1 | CNC(=O)C(=NN)c1sccc1C | false | CCC(C)C(CC)C1CCCC1C | c1ccsc1 | 197.263 | 53.8471 | 0.46532 | 4 | 2 | 24 | 67.48 |
CS(=O)(=O)C12CC(C1)CCC2CO | CS(=O)(=O)C12CC(CCC1CO)C2 | false | CCC1CCC2CC1(C(C)(C)C)C2 | C1CC2CC(C1)C2 | 204.291 | 50.1086 | 0.5821 | 3 | 1 | 29 | 54.37 |
CCC1=C(C)OC(N(N)C=O)=C1Cl | CCc1c(C)oc(N(N)C=O)c1Cl | false | CCC(C)C1CC(C)C(CC)C1C | c1ccoc1 | 202.641 | 50.5634 | 1.64032 | 3 | 1 | 24 | 59.47 |
CC1(C)CN=C(NO1)C1=NSC=N1 | CC1(C)CN=C(c2ncsn2)NO1 | false | CC1(C)CCC(C2CCCC2)CC1 | c1nc(C2=NCCON2)ns1 | 198.251 | 49.6127 | 0.5981 | 6 | 1 | 23 | 59.4 |
CC(C)OC(=O)C(C)C1=NSN=C1 | CC(C)OC(=O)C(C)c1cnsn1 | false | CC(C)CC(C)C(C)C1CCCC1 | c1cnsn1 | 200.263 | 49.552 | 1.5932 | 5 | 0 | 25 | 52.08 |
CC=CCC1(CC1C=C)NC(N)=S | C=CC1CC1(CC=CC)NC(N)=S | false | CCCCC1(CC(C)C)CC1CC | C1CC1 | 196.319 | 60.3871 | 1.7305 | 1 | 2 | 29 | 38.05 |
NS(=O)(=O)C#CC1(COC1)OC=C | C=COC1(C#CS(N)(=O)=O)COC1 | false | CCCC1(CCC(C)(C)C)CCC1 | C1COC1 | 203.219 | 45.7152 | -0.8351 | 4 | 1 | 22 | 78.62 |
CC1C(N)C1(C)C(=C)NS(N)(=O)=O | C=C(NS(N)(=O)=O)C1(C)C(C)C1N | false | CC(CC(C)(C)C)C1(C)C(C)C1C | C1CC1 | 205.283 | 50.6293 | -0.7235 | 3 | 3 | 28 | 98.21 |
NS(=O)(=O)COC=CC1CCCN1 | NS(=O)(=O)COC=CC1CCCN1 | true | CC(C)(C)CCCCC1CCCC1 | C1CCNC1 | 206.267 | 49.2239 | -0.4853 | 4 | 2 | 27 | 81.42 |
CN(C=O)C(C)(C=C)C1=CN=CS1 | C=CC(C)(c1cncs1)N(C)C=O | false | CCC(C)C(C)(CC)C1CCCC1 | c1cscn1 | 196.275 | 53.49 | 1.6325 | 3 | 0 | 25 | 33.2 |
C1CC1N1SC=CC1=NC1CCC1 | c1cc(=NC2CCC2)n(C2CC2)s1 | false | C1CC(CC2CCCC2C2CC2)C1 | c1cc(=NC2CCC2)n(C2CC2)s1 | 194.303 | 53.782 | 2.3377 | 3 | 0 | 27 | 17.29 |
CS(=O)(=O)N(CCCO)OC=NN | CS(=O)(=O)N(CCCO)OC=NN | true | CCCCC(CCCC)C(C)(C)C | 211.243 | 47.017 | -1.536 | 6 | 2 | 26 | 105.22 | |
COC1(C)CC(=C)NC(=S)NC1C | C=C1CC(C)(OC)C(C)NC(=S)N1 | false | CCC1(C)CC(C)CC(C)CC1C | C=C1CCCNC(=S)N1 | 200.307 | 57.5024 | 1.1615 | 2 | 2 | 29 | 33.29 |
C=CC1=C2C(C=CC2=NS1)C1CN1 | C=Cc1snc2c1C(C1CN1)C=C2 | false | CCC1CCC2CCC(C3CC3)C12 | C1=CC(C2CN2)c2csnc21 | 190.271 | 55.7707 | 1.8683 | 3 | 1 | 23 | 34.83 |
CC(C)(N)C(=C)C1C2NC(=S)NC12 | C=C(C1C2NC(=S)NC21)C(C)(C)N | false | CC1CC2C(C1)C2C(C)C(C)(C)C | S=C1NC2CC2N1 | 197.307 | 57.3418 | 0.1246 | 2 | 3 | 28 | 50.08 |
C=CCOC12CCCC1NS2(=O)=O | C=CCOC12CCCC1NS2(=O)=O | true | CCCCC12CCCC1CC2(C)C | O=S1(=O)NC2CCCC21 | 203.263 | 48.5745 | 0.3708 | 3 | 1 | 26 | 55.4 |
CCOC1CCCOS(=O)(=O)OC1 | CCOC1CCCOS(=O)(=O)OC1 | true | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)OCCCCCO1 | 210.251 | 45.4718 | 0.4633 | 5 | 0 | 27 | 61.83 |
C1ON=CC=CC(=C1)C1=NSN=C1 | C1=CC(c2cnsn2)=CCON=C1 | false | C1CCCC(C2CCCC2)CCC1 | C1=CC(c2cnsn2)=CCON=C1 | 193.231 | 51.47 | 1.4937 | 5 | 0 | 20 | 47.37 |
NCC1(O)CC2C1CC1=C2SC=C1 | NCC1(O)CC2c3sccc3CC21 | false | CCC1(C)CC2C3CCCC3CC21 | c1cc2c(s1)C1CCC1C2 | 195.287 | 52.8752 | 1.0975 | 3 | 2 | 26 | 46.25 |
ON=C1OC(=C)C2=C1N=C(S2)C=O | C=C1OC(=NO)c2nc(C=O)sc21 | false | CCC1CC2C(C)CC(CC)C2C1 | C=C1OC(=N)c2ncsc21 | 196.187 | 45.944 | 1.0923 | 6 | 1 | 17 | 71.78 |
C#CCCC1OCCC2=C1C=NS2 | C#CCCC1OCCc2sncc21 | false | CCCCC1CCCC2CCCC12 | c1nsc2c1COCC2 | 193.271 | 52.578 | 2.1703 | 3 | 0 | 24 | 22.12 |
NC(=S)N1C=COC2OCCC2=C1 | NC(=S)N1C=COC2OCCC2=C1 | true | CC(C)C1CCCC2CCCC2C1 | C1=COC2OCCC2=CN1 | 198.247 | 51.2894 | 0.6637 | 3 | 1 | 23 | 47.72 |
O=S1(=O)NC2CC3(NC3C2O1)C#C | C#CC12CC3NS(=O)(=O)OC3C1N2 | false | CCC12CC3CC(C)(C)CC3C1C2 | O=S1(=O)NC2CC3NC3C2O1 | 200.219 | 43.8212 | -1.6643 | 4 | 2 | 21 | 77.34 |
CC(C)=CC1=C2C(O)=COC2=CS1 | CC(C)=Cc1scc2occ(O)c12 | false | CC(C)CC1CCC2CCC(C)C21 | c1cc2cscc2o1 | 194.255 | 55.0808 | 3.6231 | 3 | 1 | 23 | 33.37 |
CCC1=CC(Cl)=C(C=C)C(CC)=N1 | C=Cc1c(Cl)cc(CC)nc1CC | false | CCC1CC(C)C(CC)C(CC)C1 | c1ccncc1 | 195.693 | 58.094 | 3.5028 | 1 | 0 | 27 | 12.89 |
CCOCS(=O)(=O)C1(CN1)C=NO | CCOCS(=O)(=O)C1(C=NO)CN1 | false | CCCCC(C)(C)C1(CCC)CC1 | C1CN1 | 208.239 | 46.425 | -0.8453 | 6 | 2 | 25 | 97.9 |
O=S1(=O)NC23CCN(C2)C2CC1C32 | O=S1(=O)NC23CCN(C2)C2CC1C23 | false | CC1(C)CC23CCC(C2)C2CC1C23 | O=S1(=O)NC23CCN(C2)C2CC1C23 | 200.263 | 46.6595 | -0.8654 | 3 | 1 | 25 | 49.41 |
CC1CONC(=S)NC(=CN)C1=O | CC1CONC(=S)NC(=CN)C1=O | true | CCC1CC(C)CCCC(C)C1C | C=C1NC(=S)NOCCC1=O | 201.251 | 51.2628 | -0.599 | 4 | 3 | 24 | 76.38 |
CCCN(CCC)C1=C(N)SC=N1 | CCCN(CCC)c1ncsc1N | false | CCCC(CCC)C1CCCC1C | c1cscn1 | 199.323 | 59.3214 | 2.3517 | 4 | 1 | 30 | 42.15 |
CC=C1OC2=C(C=NS2(=O)=O)C=C1 | CC=C1C=CC2=C(O1)S(=O)(=O)N=C2 | false | CCC1CCC2CCC(C)(C)C2C1 | C=C1C=CC2=C(O1)S(=O)(=O)N=C2 | 197.215 | 48.4198 | 1.1024 | 3 | 0 | 20 | 55.73 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.