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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC=NOC1C1=NSC=C1C | Cc1csnc1C1ON=CCC1C | false | CC1CCCCC1C1CCCC1C | C1=NOC(c2ccsn2)CC1 | 196.275 | 52.95 | 2.53482 | 4 | 0 | 25 | 34.48 |
CCC(=C)C(=O)C1=NC(C)=C(O)S1 | C=C(CC)C(=O)c1nc(C)c(O)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | c1cscn1 | 197.259 | 52.2773 | 2.30602 | 4 | 1 | 24 | 50.19 |
C=CNC(=N)C=CN1CCNC1=S | C=CNC(=N)C=CN1CCNC1=S | true | CCCC(C)CCC1CCCC1C | S=C1NCCN1 | 196.279 | 57.5061 | 0.40057 | 2 | 3 | 25 | 51.15 |
OC12CNC3=C(SC=N3)C1OC2=O | O=C1OC2c3scnc3NCC12O | false | CC1CC2C3CCCC3CCC12C | O=C1OC2c3scnc3NCC12 | 198.203 | 44.3865 | -0.1024 | 6 | 2 | 19 | 71.45 |
CCCC(C(=O)N(C)N)S(N)(=O)=O | CCCC(C(=O)N(C)N)S(N)(=O)=O | true | CCCC(C(C)C(C)C)C(C)(C)C | 209.271 | 48.7606 | -1.2243 | 4 | 2 | 28 | 106.49 | |
CCC1=CSC2=C1CNC(=N)C2=C | C=C1C(=N)NCc2c(CC)csc21 | false | CCC1CCC2C(C)C(C)CCC12 | C=C1C(=N)NCc2ccsc21 | 192.287 | 57.2974 | 2.40417 | 2 | 2 | 25 | 35.88 |
C=CCC1C2CC(C=O)S(=O)(=O)N12 | C=CCC1C2CC(C=O)S(=O)(=O)N12 | true | CCCC1C2CC(CC)C(C)(C)C12 | O=S1(=O)CCC2CN21 | 201.247 | 47.6178 | -0.0837 | 3 | 0 | 24 | 54.22 |
CC1=CSC(CCC(=O)C2CO2)=N1 | Cc1csc(CCC(=O)C2CO2)n1 | false | CC1CCC(CCC(C)C2CC2)C1 | O=C(CCc1nccs1)C1CO1 | 197.259 | 49.919 | 1.35202 | 4 | 0 | 24 | 42.49 |
OCCN1CC1C1=NSC=C1C=O | O=Cc1csnc1C1CN1CCO | false | CCCC1CC1C1CCCC1CC | c1cc(C2CN2)ns1 | 198.247 | 48.9013 | 0.3046 | 5 | 1 | 23 | 53.2 |
CS(=O)(=O)N1N=CCC2(N)CC1C2 | CS(=O)(=O)N1N=CCC2(N)CC1C2 | true | CC12CCCC(C(C)(C)C)C(C1)C2 | C1=NNC2CC(C1)C2 | 203.267 | 49.7322 | -0.5026 | 4 | 1 | 26 | 75.76 |
CCC1OC2=C(N)SC(CC#C)=C12 | C#CCc1sc(N)c2c1C(CC)O2 | false | CCCC1CC(C)C2CC(CC)C12 | c1scc2c1CO2 | 193.271 | 54.9284 | 2.3495 | 3 | 1 | 24 | 35.25 |
CC1OS(=O)(=O)OC(=NN)C2NC12 | CC1OS(=O)(=O)OC(=NN)C2NC12 | true | CCC1CC(C)(C)CC(C)C2CC12 | N=C1OS(=O)(=O)OCC2NC12 | 207.211 | 42.8859 | -1.7209 | 7 | 2 | 22 | 112.92 |
CCC1=C(Cl)C(C)=C(O1)C(C)=CC | CC=C(C)c1oc(CC)c(Cl)c1C | false | CCC(C)C1CC(CC)C(C)C1C | c1ccoc1 | 198.693 | 57.158 | 4.22702 | 1 | 0 | 28 | 13.14 |
CN=CNC1=C(C=O)N=CS1(=O)=O | CN=CNC1=C(C=O)N=CS1(=O)=O | true | CCCCC1C(CC)CCC1(C)C | O=S1(=O)C=CN=C1 | 201.207 | 48.0535 | -0.9412 | 5 | 1 | 20 | 87.96 |
O=CC1=NN=C(OC2CC=CO2)S1 | O=Cc1nnc(OC2CC=CO2)s1 | false | CCC1CCC(CC2CCCC2)C1 | C1=COC(Oc2nncs2)C1 | 198.203 | 44.5545 | 0.9895 | 6 | 0 | 19 | 61.31 |
CCN(CC)CCC1=CC(C)=CS1 | CCN(CC)CCc1cc(C)cs1 | false | CCC(CC)CCC1CCC(C)C1 | c1ccsc1 | 197.347 | 60.548 | 2.94082 | 2 | 0 | 32 | 3.24 |
NCCCC1(O)C(NS1(=O)=O)C#C | C#CC1NS(=O)(=O)C1(O)CCCN | false | CCCCC1(C)C(CC)CC1(C)C | O=S1(=O)CCN1 | 204.251 | 47.9147 | -1.6513 | 4 | 3 | 25 | 92.42 |
OS(=O)(=O)C1CC(CC2NC12)C#C | C#CC1CC2NC2C(S(=O)(=O)O)C1 | false | CCC1CC2CC2C(C(C)(C)C)C1 | C1CCC2NC2C1 | 201.247 | 47.6053 | -0.3736 | 3 | 2 | 24 | 76.31 |
NC1=C(Cl)C=CC2=NSC=C2C1=N | N=c1c(N)c(Cl)ccc2nscc12 | false | CC1CCC2CCCC2C(C)C1C | N=c1ccccc2nscc12 | 211.677 | 54.8971 | 2.01137 | 4 | 2 | 19 | 62.76 |
CC1C2NC(C2=O)C1(O)S(C)(=O)=O | CC1C2NC(C2=O)C1(O)S(C)(=O)=O | true | CC1C2CC1C(C)(C(C)(C)C)C2C | O=C1C2CCC1N2 | 205.235 | 44.6763 | -1.7212 | 5 | 2 | 24 | 83.47 |
CC1CS(=O)(=O)C2C(NN=C12)C=O | CC1CS(=O)(=O)C2C1=NNC2C=O | false | CCC1CCC2C(C)CC(C)(C)C12 | O=S1(=O)CCC2=NNCC21 | 202.235 | 47.1615 | -1.0538 | 5 | 1 | 23 | 75.6 |
C=NN=C1CS(=O)(=O)NC=CCN1 | C=NN=C1CS(=O)(=O)NC=CCN1 | true | CCCC1CCCCCC(C)(C)C1 | N=C1CS(=O)(=O)NC=CCN1 | 202.239 | 51.0492 | -0.9632 | 4 | 2 | 23 | 82.92 |
O=C1NSC2=C1C=CC1OCC1N2 | O=c1[nH]sc2c1C=CC1OCC1N2 | false | CC1CCC2CC3CCC3CCC12 | O=c1[nH]sc2c1C=CC1OCC1N2 | 196.231 | 51.1244 | 0.6425 | 4 | 2 | 21 | 54.12 |
CN1CC2NCS(=O)(=O)C=C2N=C1 | CN1C=NC2=CS(=O)(=O)CNC2C1 | false | CC1CCC2CC(C)(C)CCC2C1 | O=S1(=O)C=C2N=CNCC2NC1 | 201.251 | 49.9155 | -0.8544 | 5 | 1 | 24 | 61.77 |
CCC(O)C1CC1CC1=NSN=N1 | CCC(O)C1CC1Cc1nnsn1 | false | CCC(C)C1CC1CC1CCCC1 | C1CC1Cc1nnsn1 | 199.279 | 49.3028 | 0.8826 | 5 | 1 | 26 | 58.9 |
O=CC1C2CC(CC#N)(C2)S1(=O)=O | N#CCC12CC(C1)C(C=O)S2(=O)=O | false | CCCC12CC(C1)C(CC)C2(C)C | O=S1(=O)CC2CC1C2 | 199.231 | 44.4568 | 0.04478 | 4 | 0 | 22 | 75 |
CN1C2CC1(C)C=C2CS(O)(=O)=O | CN1C2CC1(C)C=C2CS(=O)(=O)O | false | CC1C2CC1(C)CC2CC(C)(C)C | C1=CC2CC1N2 | 203.263 | 49.0716 | 0.277 | 3 | 1 | 26 | 57.61 |
CC1=CCC=NN=C1C1=CC=CS1 | CC1=CCC=NN=C1c1cccs1 | false | CC1CCCCCC1C1CCCC1 | C1=CC(c2cccs2)=NN=CC1 | 190.271 | 57.722 | 2.873 | 3 | 0 | 23 | 24.72 |
NS(=O)(=O)C1CN2C1CC=CC2=O | NS(=O)(=O)C1CN2C(=O)C=CCC12 | false | CC1CCCC2C1CC2C(C)(C)C | O=C1C=CCC2CCN12 | 202.235 | 46.1532 | -1.1858 | 3 | 1 | 23 | 80.47 |
O=CCOC(=O)C=C1CNC(=S)N1 | O=CCOC(=O)C=C1CNC(=S)N1 | true | CCCCC(C)CC1CCC(C)C1 | C=C1CNC(=S)N1 | 200.219 | 48.8424 | -0.9099 | 4 | 2 | 21 | 67.43 |
NC1=CC(=CC=N1)C1=CSC(=O)S1 | Nc1cc(-c2csc(=O)s2)ccn1 | false | CC1CCCC(C2CCC(C)C2)C1 | O=c1scc(-c2ccncc2)s1 | 210.283 | 56.1094 | 1.814 | 5 | 1 | 19 | 55.98 |
NNC(=S)NC(C#C)C1CCCO1 | C#CC(NC(=S)NN)C1CCCO1 | false | CCC(C)CC(CC)C1CCCC1 | C1CCOC1 | 199.279 | 54.6518 | -0.495 | 3 | 3 | 26 | 59.31 |
CC1=C(C#C)C(=CC1)N(N)C(N)=S | C#CC1=C(C)CC=C1N(N)C(N)=S | false | CCC1C(C)CCC1C(C)C(C)C | C1=CCC=C1 | 193.275 | 57.0448 | 0.643 | 2 | 2 | 24 | 55.28 |
CC(=N)N1OCS(=O)(=O)OCC=C1 | CC(=N)N1C=CCOS(=O)(=O)CO1 | false | CC(C)C1CCCCC(C)(C)CC1 | O=S1(=O)CONC=CCO1 | 206.223 | 45.2035 | 0.04837 | 5 | 1 | 23 | 79.69 |
CC1COC2(CC3CC2O3)S1(=O)=O | CC1COC2(CC3CC2O3)S1(=O)=O | true | CC1CCC2(CC3CC2C3)C1(C)C | O=S1(=O)CCOC12CC1CC2O1 | 204.247 | 44.9598 | 0.0774 | 4 | 0 | 25 | 52.6 |
CC=C(C)C=CCNC(=S)NN=C | C=NNC(=S)NCC=CC(C)=CC | false | CCCC(C)CCCCC(C)CC | 197.307 | 61.8564 | 1.5885 | 2 | 2 | 28 | 36.42 | |
CCC1(CC2=NSC(=N)N12)C(C)=O | CCC1(C(C)=O)Cc2nsc(=N)n21 | false | CCC1(C(C)C)CC2CCC(C)C21 | N=c1snc2n1CC2 | 197.263 | 48.6087 | 0.67447 | 5 | 1 | 24 | 58.74 |
CN1C(C)(C)C2OC2CCS1(=O)=O | CN1C(C)(C)C2OC2CCS1(=O)=O | true | CC1C(C)(C)CCC2CC2C1(C)C | O=S1(=O)CCC2OC2CN1 | 205.279 | 48.9068 | 0.1977 | 3 | 0 | 28 | 49.91 |
CC1OC2(C)C1OCC(O)S2(=O)=O | CC1OC2(C)C1OCC(O)S2(=O)=O | true | CC1CC2(C)C1CCC(C)C2(C)C | O=S1(=O)CCOC2COC21 | 208.235 | 43.6186 | -0.7467 | 5 | 1 | 25 | 72.83 |
CCC1(CCC2=C1C=CS2)C(C)O | CCC1(C(C)O)CCc2sccc21 | false | CCC1(C(C)C)CCC2CCCC21 | c1cc2c(s1)CCC2 | 196.315 | 56.2898 | 2.7229 | 2 | 1 | 29 | 20.23 |
CC=C(C)S(=O)(=O)OC(=C)CCN | C=C(CCN)OS(=O)(=O)C(C)=CC | false | CCCC(C)CC(C)(C)C(C)CC | 205.279 | 52.2472 | 1.119 | 4 | 1 | 28 | 69.39 | |
CN1CCC(C1)C(=O)C1=NC=NS1 | CN1CCC(C(=O)c2ncns2)C1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=C(c1ncns1)C1CCNC1 | 197.263 | 49.8435 | 0.6725 | 5 | 0 | 24 | 46.09 |
CC1OC2=C(NS1(=O)=O)C(N)C=C2 | CC1OC2=C(NS1(=O)=O)C(N)C=C2 | true | CC1CCC2CC(C)C(C)(C)CC12 | O=S1(=O)COC2=C(CC=C2)N1 | 202.235 | 46.7439 | -0.6093 | 4 | 2 | 23 | 81.42 |
CC1CC2(CN2C)C2OS(=O)(=O)C12 | CC1CC2(CN2C)C2OS(=O)(=O)C12 | true | CC1CC2(CC2C)C2CC(C)(C)C12 | O=S1(=O)OC2C1CCC21CN1 | 203.263 | 46.7228 | -0.1924 | 4 | 0 | 26 | 46.38 |
NN1C2=C(C(N)=CN2)C(=C)S1(=O)=O | C=C1c2c(N)c[nH]c2N(N)S1(=O)=O | false | CC1CCC2C1C(C)C(C)(C)C2C | C=C1c2cc[nH]c2NS1(=O)=O | 200.223 | 49.8253 | -0.4089 | 4 | 3 | 21 | 105.21 |
CCC1C(=C)S(=O)(=O)NC=C1CC | C=C1C(CC)C(CC)=CNS1(=O)=O | false | CCC1CCC(C)(C)C(C)C1CC | C=C1CC=CNS1(=O)=O | 201.291 | 53.3505 | 1.7532 | 2 | 1 | 28 | 46.17 |
CC1C2CC1C(NC(=S)NN)C2O | CC1C2CC1C(NC(=S)NN)C2O | true | CCC(C)CC1C(C)C2CC1C2C | C1CC2CC1C2 | 201.295 | 53.6126 | -0.6605 | 3 | 4 | 28 | 70.31 |
CS(=O)(=O)C12CNCCC1ON=C2 | CS(=O)(=O)C12C=NOC1CCNC2 | false | CC(C)(C)C12CCCCC1CCC2 | C1=NOC2CCNCC12 | 204.251 | 48.4265 | -0.8523 | 5 | 1 | 25 | 67.76 |
COC1=NN(C)C2=C1NC(C)=C2Cl | COc1nn(C)c2c(Cl)c(C)[nH]c12 | false | CCC1CC(C)C2C(C)C(C)CC12 | c1cc2[nH]ncc2[nH]1 | 199.641 | 51.3637 | 1.87182 | 3 | 1 | 23 | 42.84 |
C=CCCCC1=CC=C(OC=C)S1 | C=CCCCc1ccc(OC=C)s1 | false | CCCCCC1CCC(CCC)C1 | c1ccsc1 | 194.299 | 58.279 | 3.7791 | 2 | 0 | 27 | 9.23 |
S=C1NC2CC3CC(N1)C2OC=C3 | S=C1NC2CC3C=COC2C(C3)N1 | false | CC1CC2CC3CCCC2C(C1)C3 | S=C1NC2CC3C=COC2C(C3)N1 | 196.275 | 53.1824 | 0.5238 | 2 | 2 | 25 | 33.29 |
CCC1=CCON2C=C(Cl)C(=N)N12 | CCC1=CCOn2cc(Cl)c(=N)n21 | false | CCC1CCCC2CC(C)C(C)C12 | N=c1ccn2n1C=CCO2 | 199.641 | 49.2977 | 1.11557 | 4 | 1 | 23 | 42.94 |
NC1=CNC2=C1C1=C(S2)C=C(O)S1 | Nc1c[nH]c2sc3cc(O)sc3c12 | false | CC1CC2CC3CCC(C)C3C2C1 | c1cc2c([nH]1)sc1ccsc12 | 210.283 | 57.6359 | 2.7319 | 4 | 3 | 19 | 62.04 |
C=C1C=NN2C1=NC1(CC1)S2(=O)=O | C=c1cnn2c1=NC1(CC1)S2(=O)=O | false | CC1CCC2C1CC1(CC1)C2(C)C | C=c1cnn2c1=NC1(CC1)S2(=O)=O | 197.219 | 44.8128 | -1.4054 | 5 | 0 | 20 | 64.32 |
CC1COC(O1)C1=C(Cl)C=CN1N | CC1COC(c2c(Cl)ccn2N)O1 | false | CC1CCC(C2C(C)CCC2C)C1 | c1c[nH]c(C2OCCO2)c1 | 202.641 | 48.8324 | 1.2892 | 4 | 1 | 24 | 49.41 |
NN=CC1(OC=NO1)C1=CC=CS1 | NN=CC1(c2cccs2)OC=NO1 | false | CCCC1(C2CCCC2)CCCC1 | C1=NOC(c2cccs2)O1 | 197.219 | 49.3384 | 0.8355 | 6 | 1 | 20 | 69.2 |
CS(=O)(=O)N1CC2=NN=CC2=C1N | CS(=O)(=O)N1CC2=NN=CC2=C1N | true | CC1C2CCCC2CC1C(C)(C)C | C1=NN=C2CNC=C12 | 200.223 | 48.6902 | -1.1277 | 5 | 1 | 21 | 88.12 |
NCC(NC1=CSC=C1)=CC=NO | NCC(=CC=NO)Nc1ccsc1 | false | CCCCC(CC)CC1CCCC1 | c1ccsc1 | 197.263 | 55.3576 | 1.4626 | 5 | 3 | 24 | 70.64 |
CCN1C(=S)NN(C)CC=C1CO | CCN1C(=S)NN(C)CC=C1CO | true | CCC1CCC(C)CC(C)C1CC | S=C1NC=CCNN1 | 201.295 | 55.9125 | -0.0806 | 3 | 2 | 28 | 38.74 |
CCC1=C(CN)C(=CS1)C1COC1 | CCc1scc(C2COC2)c1CN | false | CCC1CCC(C2CCC2)C1CC | c1cc(C2COC2)cs1 | 197.303 | 55.1484 | 1.883 | 3 | 1 | 28 | 35.25 |
CC1OC2=C(C1C=NO)C(=O)SN2 | CC1Oc2[nH]sc(=O)c2C1C=NO | false | CCCC1C(C)CC2CCC(C)C21 | O=c1s[nH]c2c1CCO2 | 200.219 | 48.0492 | 0.7609 | 5 | 2 | 21 | 74.68 |
CC1=CN2C(CO)C(N=C2S1)C#C | C#CC1N=C2SC(C)=CN2C1CO | false | CCC1CC2CC(C)CC2C1CC | C1=CN2CCN=C2S1 | 194.259 | 54.1168 | 0.6288 | 4 | 1 | 23 | 35.83 |
C=C1CC=CCC(=O)C2=NC1=CS2 | C=C1CC=CCC(=O)c2nc1cs2 | false | CC1CCCCC(C)C2CCC1C2 | C=C1CC=CCC(=O)c2nc1cs2 | 191.255 | 53.8525 | 2.689 | 3 | 0 | 22 | 29.96 |
CCN(C=C)C=NC1=CSC(C)=C1 | C=CN(C=Nc1csc(C)c1)CC | false | CCC(CC)CCC1CCC(C)C1 | c1ccsc1 | 194.303 | 59.785 | 3.18172 | 2 | 0 | 27 | 15.6 |
CC1(C)CC1NC(CO)S(C)(=O)=O | CC1(C)CC1NC(CO)S(C)(=O)=O | true | CCC(CC1CC1(C)C)C(C)(C)C | C1CC1 | 207.295 | 51.0393 | -0.2625 | 4 | 2 | 30 | 66.4 |
CN1NC2=C3OCOC3=CN2C1=S | Cn1[nH]c2c3c(cn2c1=S)OCO3 | false | CC1CC2C3CCCC3CC2C1C | S=c1[nH][nH]c2c3c(cn12)OCO3 | 197.219 | 47.6757 | 1.06409 | 5 | 1 | 20 | 43.59 |
CC1NN(CC1=C(C)C)S(N)(=O)=O | CC(C)=C1CN(S(N)(=O)=O)NC1C | false | CC(C)C1CC(C(C)(C)C)CC1C | C=C1CNNC1 | 205.283 | 50.7849 | -0.265 | 3 | 2 | 28 | 75.43 |
CCC1=C(NC2=C1SC(C)=C2)C#N | CCc1c(C#N)[nH]c2cc(C)sc12 | false | CCC1CC2CC(C)CC2C1CC | c1cc2sccc2[nH]1 | 190.271 | 55.0057 | 2.9719 | 2 | 1 | 23 | 39.58 |
ClC1=CNC(NC2COC2C=C)=C1 | C=CC1OCC1Nc1cc(Cl)c[nH]1 | false | CCC1CCC1CC1CCC(C)C1 | c1c[nH]c(NC2COC2)c1 | 198.653 | 53.1504 | 2.0334 | 2 | 2 | 24 | 37.05 |
O=S1(=O)C=CC2C3CC3C(C#N)N12 | N#CC1C2CC2C2C=CS(=O)(=O)N12 | false | CCC1C2CC2C2CCC(C)(C)C12 | O=S1(=O)C=CC2C3CC3CN21 | 196.231 | 44.6848 | 0.05598 | 3 | 0 | 21 | 61.17 |
CC1=CC2CC(O2)C(=C)CS1(=O)=O | C=C1CS(=O)(=O)C(C)=CC2CC1O2 | false | CC1CC(C)(C)C(C)CC2CC1C2 | C=C1CS(=O)(=O)C=CC2CC1O2 | 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 43.37 |
CC(N)C1C(C)C1NC1=CC=CS1 | CC(N)C1C(C)C1Nc1cccs1 | false | CC(C)C1C(C)C1CC1CCCC1 | c1csc(NC2CC2)c1 | 196.319 | 58.0331 | 2.1417 | 3 | 2 | 29 | 38.05 |
OCC(=C)C1=NC(=O)C2=C1N=NS2 | C=C(CO)C1=NC(=O)c2snnc21 | false | CCC(C)C1CC(C)C2CCCC21 | O=C1N=Cc2nnsc21 | 195.203 | 47.0023 | 0.0295 | 5 | 1 | 18 | 75.44 |
CC1=CCN2C(=O)SC=C2C(=O)C1 | CC1=CCn2c(csc2=O)C(=O)C1 | false | CC1CCC2C(C)CCC2C(C)C1 | O=C1CC=CCn2c1csc2=O | 195.243 | 51.2835 | 1.4425 | 4 | 0 | 22 | 39.07 |
OC1=C2CNC2=C(S1)C1=CCC=C1 | Oc1sc(C2=CCC=C2)c2c1CN2 | false | CC1CC(C2CCCC2)C2CCC12 | C1=CC(c2scc3c2NC3)=CC1 | 191.255 | 55.0445 | 2.7225 | 3 | 2 | 22 | 32.26 |
CC1C2C=CCN(N)C(=S)N2C1=O | CC1C(=O)N2C(=S)N(N)CC=CC12 | false | CC1CCCC2C(C)C(C)C2C1C | O=C1CC2C=CCNC(=S)N12 | 197.263 | 52.4294 | -0.1363 | 3 | 1 | 24 | 49.57 |
CC(=O)N1C(=C)C=CC(O)S1(=O)=O | C=C1C=CC(O)S(=O)(=O)N1C(C)=O | false | CC(C)C1C(C)CCC(C)C1(C)C | C=C1C=CCS(=O)(=O)N1 | 203.219 | 45.7266 | -0.4334 | 4 | 1 | 22 | 74.68 |
OC1=C2NC(=N)OCOCC2=CS1 | N=C1Nc2c(csc2O)COCO1 | false | CC1CCCCC2CCC(C)C2C1 | N=C1Nc2cscc2COCO1 | 200.219 | 48.0742 | 1.30467 | 5 | 3 | 21 | 74.57 |
C=COCC1CNC(=N)OS1(=O)=O | C=COCC1CNC(=N)OS1(=O)=O | true | CCCCC1CCC(C)CC1(C)C | N=C1NCCS(=O)(=O)O1 | 206.223 | 45.6712 | -0.60053 | 5 | 2 | 23 | 88.48 |
O=CC1=C2C3OCC(CO3)C2=NS1 | O=Cc1snc2c1C1OCC2CO1 | false | CCC1CCC2C3CCC(CC3)C12 | c1snc2c1C1OCC2CO1 | 197.215 | 44.8875 | 1.0982 | 5 | 0 | 20 | 48.42 |
ON=C1NCS(=O)(=O)C(=C)C2CN12 | C=C1C2CN2C(=NO)NCS1(=O)=O | false | CCC1CCC(C)(C)C(C)C2CC12 | C=C1C2CN2C(=N)NCS1(=O)=O | 203.223 | 45.778 | -1.095 | 4 | 2 | 22 | 81.77 |
C=NNCC1CNC(=S)NC=CC1 | C=NNCC1CC=CNC(=S)NC1 | false | CCCCC1CCCCC(C)CC1 | S=C1NC=CCCCN1 | 198.295 | 58.5351 | 0.1893 | 3 | 3 | 27 | 48.45 |
CCOCC1OC2=CSC=C2C=C1 | CCOCC1C=Cc2cscc2O1 | false | CCCCC1CCC2CCCC2C1 | C1=Cc2cscc2OC1 | 196.271 | 54.262 | 2.5588 | 3 | 0 | 25 | 18.46 |
CC(CO)C1NS(=O)(=O)C1C(N)=O | CC(CO)C1NS(=O)(=O)C1C(N)=O | true | CCC(C)C1CC(C)(C)C1C(C)C | O=S1(=O)CCN1 | 208.239 | 45.0757 | -2.2297 | 4 | 3 | 25 | 109.49 |
OCCC(=C)C12CN1S(=O)(=O)CC2 | C=C(CCO)C12CCS(=O)(=O)N1C2 | false | CCCC(C)C12CCC(C)(C)C1C2 | O=S1(=O)CCC2CN21 | 203.263 | 48.6836 | -0.2871 | 3 | 1 | 26 | 57.38 |
COC1CCC2=C(NC=C2Cl)C1=O | COC1CCc2c(Cl)c[nH]c2C1=O | false | CCC1CCC2C(C)CCC2C1C | O=C1CCCc2cc[nH]c21 | 199.637 | 49.2512 | 1.812 | 2 | 1 | 23 | 42.09 |
CC1C2C(C(O)=O)C3=C(SC=N3)N12 | CC1C2C(C(=O)O)c3ncsc3N12 | false | CC(C)C1C2CCCC2C2C(C)C12 | c1nc2c(s1)N1CC1C2 | 196.231 | 48.2198 | 0.902 | 4 | 1 | 21 | 53.2 |
COC1=NOC(C=C)C(C)S1(=O)=O | C=CC1ON=C(OC)S(=O)(=O)C1C | false | CCC1CCC(CC)C(C)(C)C1C | O=S1(=O)C=NOCC1 | 205.235 | 47.8958 | 0.2919 | 5 | 0 | 24 | 64.96 |
CN1C(=N)C2N(CCS2(=O)=O)C1=N | CN1C(=N)C2N(CCS2(=O)=O)C1=N | true | CC1C(C)C2CCC(C)(C)C2C1C | N=C1NC(=N)N2CCS(=O)(=O)C12 | 202.239 | 47.4972 | -1.09966 | 4 | 2 | 23 | 88.32 |
OCC(=C)CNC1=NSC(C=C)=N1 | C=Cc1nc(NCC(=C)CO)ns1 | false | CCC(C)CCC1CCC(CC)C1 | c1ncsn1 | 197.263 | 54.7155 | 1.1415 | 5 | 2 | 24 | 58.04 |
CNC=C(C=O)C1=C(C)SC(C)=N1 | CNC=C(C=O)c1nc(C)sc1C | false | CCCC(CC)C1CC(C)CC1C | c1cscn1 | 196.275 | 54.6887 | 1.51914 | 4 | 1 | 25 | 41.99 |
CC1=COC2=C1COC(=C)S2(=O)=O | C=C1OCc2c(C)coc2S1(=O)=O | false | CC1CCC2C1CCC(C)C2(C)C | C=C1OCc2ccoc2S1(=O)=O | 200.215 | 44.5598 | 1.36312 | 4 | 0 | 21 | 56.51 |
CN1NC(=N)OCC2=C1C(O)=CS2 | CN1NC(=N)OCc2scc(O)c21 | false | CC1CCC2CCC(C)C2C(C)C1 | N=C1NNc2ccsc2CO1 | 199.235 | 50.0382 | 0.85947 | 5 | 3 | 22 | 68.58 |
O=CNC1=CSN=C1OC=CC#C | C#CC=COc1nscc1NC=O | false | CCCCCC1CCCC1CCC | c1cnsc1 | 194.215 | 50.4017 | 1.2371 | 4 | 1 | 19 | 51.22 |
CC1NC1C1CN2OC=C(Cl)C2=N1 | CC1NC1C1CN2OC=C(Cl)C2=N1 | true | CC1CC1C1CC2CCC(C)C2C1 | C1=CC2=NC(C3CN3)CN2O1 | 199.641 | 49.3357 | 0.4548 | 4 | 1 | 23 | 46.77 |
C1NC2=C3SN=C2CCCOC=C13 | C1=C2CNc3c(nsc32)CCCO1 | false | C1CCC2CCC3C(CC1)CCC23 | C1=C2CNc3c(nsc32)CCCO1 | 194.259 | 52.8537 | 1.8723 | 4 | 1 | 23 | 34.15 |
CCCCCOC=CS(=O)(=O)CO | CCCCCOC=CS(=O)(=O)CO | true | CCCCCCCCC(C)(C)CC | 208.279 | 50.6226 | 1.029 | 4 | 1 | 29 | 63.6 | |
C=NN1C(=C)C2CC2(C#C)S1(=O)=O | C#CC12CC1C(=C)N(N=C)S2(=O)=O | false | CCC1C(C)C2CC2(CC)C1(C)C | C=C1NS(=O)(=O)C2CC12 | 196.231 | 49.1188 | 0.153 | 3 | 0 | 21 | 49.74 |
O=C1CNC(=S)NC(CC=C1)C#N | N#CC1CC=CC(=O)CNC(=S)N1 | false | CCC1CCCC(C)CCC(C)C1 | O=C1C=CCCNC(=S)NC1 | 195.247 | 51.9014 | -0.12832 | 3 | 2 | 22 | 64.92 |
CC(CO)S(=O)(=O)C=CC1CC1C | CC1CC1C=CS(=O)(=O)C(C)CO | false | CCC(C)C(C)(C)CCC1CC1C | C1CC1 | 204.291 | 51.8786 | 0.9517 | 3 | 1 | 29 | 54.37 |
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