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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNN1C=CC(O)=C1OS(C)(=O)=O | CNn1ccc(O)c1OS(C)(=O)=O | false | CCC1CCC(C)C1CC(C)(C)C | c1cc[nH]c1 | 206.223 | 46.8533 | -0.2946 | 6 | 2 | 23 | 80.56 |
CC1CC1C(C=O)C1=NC(N)=CS1 | CC1CC1C(C=O)c1nc(N)cs1 | false | CCC(C1CCC(C)C1)C1CC1C | c1csc(CC2CC2)n1 | 196.275 | 52.6024 | 1.6638 | 4 | 1 | 25 | 55.98 |
CC1(C)CN=C(N1)C1=C(O)SN=C1 | CC1(C)CN=C(c2cnsc2O)N1 | false | CC1CCCC1C1CCC(C)(C)C1 | c1nscc1C1=NCCN1 | 197.263 | 52.3975 | 0.9771 | 5 | 2 | 24 | 57.51 |
CS(=O)(=O)N1CC2=C(C=CN2)C1=C | C=C1c2cc[nH]c2CN1S(C)(=O)=O | false | CC1C2CCCC2CC1C(C)(C)C | C=C1NCc2[nH]ccc21 | 198.247 | 50.2135 | 0.7606 | 2 | 1 | 23 | 53.17 |
CCC1CC(C2C(C)C12)S(O)(=O)=O | CCC1CC(S(=O)(=O)O)C2C(C)C12 | false | CCC1CC(C(C)(C)C)C2C(C)C12 | C1CC2CC2C1 | 204.291 | 49.8786 | 1.5548 | 2 | 1 | 29 | 54.37 |
CCOC(C)C(C=O)C1=CSN=N1 | CCOC(C)C(C=O)c1csnn1 | false | CCCC(C)C(CC)C1CCCC1 | c1csnn1 | 200.263 | 49.802 | 1.2456 | 5 | 0 | 25 | 52.08 |
CC(O)C(C)C1=NC=C(O)C=C1Cl | CC(O)C(C)c1ncc(O)cc1Cl | false | CC1CCC(C(C)C(C)C)C(C)C1 | c1ccncc1 | 201.653 | 51.0076 | 1.9249 | 3 | 2 | 25 | 53.35 |
CC1C(CN)C2=NSN=C2C11CO1 | CC1C(CN)c2nsnc2C12CO2 | false | CCC1C2CCCC2C2(CC2)C1C | C1CC2(CO2)c2nsnc21 | 197.263 | 48.4984 | 0.4556 | 5 | 1 | 24 | 64.33 |
O=C1NC=C2N3CC3S(=O)(=O)C2=C1 | O=c1cc2c(c[nH]1)N1CC1S2(=O)=O | false | CC1CCC2C3CC3C(C)(C)C2C1 | O=c1cc2c(c[nH]1)N1CC1S2(=O)=O | 198.203 | 45.3825 | -0.6917 | 4 | 1 | 19 | 70.01 |
CCC1=CN=NC(=N1)S(=O)(=O)C#N | CCc1cnnc(S(=O)(=O)C#N)n1 | false | CCC1CCCC(C(C)(C)CC)C1 | c1cnncn1 | 198.207 | 42.0038 | -0.31122 | 6 | 0 | 19 | 96.6 |
CCC(NN=C)=C(CN)S(O)(=O)=O | C=NNC(CC)=C(CN)S(=O)(=O)O | false | CCCC(CC)C(CC)C(C)(C)C | 207.255 | 50.6047 | -0.3403 | 5 | 3 | 26 | 104.78 | |
CCCN1C(=N)C(C)=C(C)S1(=O)=O | CCCN1C(=N)C(C)=C(C)S1(=O)=O | true | CCCC1C(C)C(C)C(C)C1(C)C | N=C1C=CS(=O)(=O)N1 | 202.279 | 52.0175 | 1.31297 | 3 | 1 | 27 | 61.23 |
CNNC1=NSC2=C1CC1NC1C2 | CNNc1nsc2c1CC1NC1C2 | false | CCCC1CCC2CC3CC3CC12 | c1nsc2c1CC1NC1C2 | 196.279 | 52.9161 | 0.1284 | 5 | 3 | 25 | 58.89 |
NC1=CN2C(CC3(CO3)S2(=O)=O)=C1 | Nc1cc2n(c1)S(=O)(=O)C1(CO1)C2 | false | CC1CC2CC3(CC3)C(C)(C)C2C1 | O=S1(=O)n2cccc2CC12CO2 | 200.219 | 45.5492 | -0.4692 | 5 | 1 | 21 | 77.62 |
CC1=CC(=NS1)C1=NC(C=C)=CN1 | C=Cc1c[nH]c(-c2cc(C)sn2)n1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1c[nH]c(-c2ccsn2)n1 | 191.259 | 54.5237 | 2.48462 | 3 | 1 | 22 | 41.57 |
CC1=CC2=CSN=C2C2OC12CN | CC1=Cc2csnc2C2OC12CN | false | CCC12CC1C1CCCC1CC2C | C1=CC2OC2c2nscc21 | 194.259 | 51.3764 | 1.3288 | 4 | 1 | 23 | 51.44 |
CC1=NSC2=C1C1C(NC1=O)C2O | Cc1nsc2c1C1C(=O)NC1C2O | false | CC1CCC2C(C)C3CC(C)C3C12 | O=C1NC2Cc3sncc3C12 | 196.231 | 46.4825 | 0.08052 | 4 | 2 | 21 | 62.22 |
CCC12CC(NS(=O)(=O)N1C)C2O | CCC12CC(NS(=O)(=O)N1C)C2O | true | CCC12CC(CC(C)(C)C1C)C2C | O=S1(=O)NC2CC(C2)N1 | 206.267 | 47.2523 | -0.9518 | 3 | 2 | 27 | 69.64 |
CC1CC(CCO)C2N1CS2(=O)=O | CC1CC(CCO)C2N1CS2(=O)=O | true | CCCC1CC(C)C2CC(C)(C)C12 | O=S1(=O)CN2CCCC21 | 205.279 | 48.6856 | -0.2088 | 4 | 1 | 28 | 57.61 |
C=CCC1CC(=O)S(=O)(=O)ON=C1 | C=CCC1C=NOS(=O)(=O)C(=O)C1 | false | CCCC1CCCC(C)(C)C(C)C1 | O=C1CCC=NOS1(=O)=O | 203.219 | 46.4248 | 0.4412 | 5 | 0 | 22 | 72.8 |
O=C1OC(C=COCS1(=O)=O)C#C | C#CC1C=COCS(=O)(=O)C(=O)O1 | false | CCC1CCCCC(C)(C)C(C)C1 | O=C1OCC=COCS1(=O)=O | 202.187 | 43.1138 | 0.041 | 5 | 0 | 19 | 69.67 |
CC(COC=C)ON(C)S(C)(=O)=O | C=COCC(C)ON(C)S(C)(=O)=O | false | CCCCC(C)CC(C)C(C)(C)C | 209.267 | 49.3028 | 0.358 | 4 | 0 | 28 | 55.84 | |
O=S1(=O)OC2COC1CC1(CC1)C2 | O=S1(=O)OC2COC1CC1(CC1)C2 | true | CC1(C)CC2CCC1CC1(CC1)C2 | O=S1(=O)OC2COC1CC1(CC1)C2 | 204.247 | 44.4338 | 0.6317 | 4 | 0 | 25 | 52.6 |
CC1N2C(OC1=NO)=CCNC2=S | CC1C(=NO)OC2=CCNC(=S)N21 | false | CCC1CC2CCCC(C)C2C1C | N=C1CN2C(=S)NCC=C2O1 | 199.235 | 50.2912 | 0.2243 | 4 | 2 | 22 | 57.09 |
CN(CC(N)=O)C(=S)N(N)CC#C | C#CCN(N)C(=S)N(C)CC(N)=O | false | CCCC(C)C(C)C(C)CC(C)C | 200.267 | 54.1488 | -1.5027 | 3 | 2 | 25 | 75.59 | |
OC1=CC(O)=C2C=CC(Cl)=CC2=N1 | Oc1cc(O)c2ccc(Cl)cc2n1 | false | CC1CCC2C(C)CC(C)CC2C1 | c1ccc2ncccc2c1 | 195.605 | 50.0826 | 2.2994 | 3 | 2 | 19 | 53.35 |
COC1=C(NC(=O)S1)C(N)C1CO1 | COc1sc(=O)[nH]c1C(N)C1CO1 | false | CCC1CC(C)CC1C(C)C1CC1 | O=c1[nH]c(CC2CO2)cs1 | 202.235 | 48.1601 | -0.1564 | 5 | 2 | 23 | 80.64 |
NC1CCCC2=C(CC1)C(=O)SN2 | NC1CCCc2[nH]sc(=O)c2CC1 | false | CC1CCCC2CCC(C)C2CC1 | O=c1s[nH]c2c1CCCCCC2 | 198.291 | 54.1741 | 1.0326 | 3 | 2 | 27 | 58.88 |
COC1=C(C=CC1)C1=CSN=C1C | COC1=C(c2csnc2C)C=CC1 | false | CCC1CCCC1C1CCCC1C | C1=CC(c2cnsc2)=CC1 | 193.271 | 54.537 | 2.76892 | 3 | 0 | 24 | 22.12 |
CC=CC(=O)C(C)CCS(O)(=O)=O | CC=CC(=O)C(C)CCS(=O)(=O)O | false | CCCC(C)C(C)CCC(C)(C)C | 206.263 | 50.0176 | 1.0456 | 3 | 1 | 27 | 71.44 | |
CC(C)N(N=CC#C)S(=O)(=O)NN | C#CC=NN(C(C)C)S(=O)(=O)NN | false | CCCCC(C(C)C)C(C)(C)CC | 204.255 | 50.5429 | -0.9761 | 4 | 2 | 25 | 87.79 | |
CC(=C)C1CC2CN3C1C3S2(=O)=O | C=C(C)C1CC2CN3C1C3S2(=O)=O | false | CC(C)C1CC2CC3C1C3C2(C)C | O=S1(=O)C2CCC3C1N3C2 | 199.275 | 49.9108 | 0.3897 | 3 | 0 | 26 | 37.15 |
CC(=O)C12CC(N1)S(=O)(=O)C2(C)C | CC(=O)C12CC(N1)S(=O)(=O)C2(C)C | true | CC(C)C12CC(C1)C(C)(C)C2(C)C | O=S1(=O)CC2CC1N2 | 203.263 | 47.9515 | -0.1594 | 4 | 1 | 26 | 63.24 |
CC(C)C1N(O)C(=S)N2CC12C#N | CC(C)C1N(O)C(=S)N2CC12C#N | true | CCC12CC1C(C)C(C)C2C(C)C | S=C1NCC2CN12 | 197.263 | 49.8995 | 0.57868 | 3 | 1 | 24 | 50.27 |
OCC1CC2(CCN2)C2=C1SN=N2 | OCC1CC2(CCN2)c2nnsc21 | false | CCC1CC2(CCC2)C2CCCC12 | C1CC2(CCc3snnc32)N1 | 197.263 | 48.6505 | 0.2063 | 5 | 2 | 24 | 58.04 |
CNS(=O)(=O)N(CCC=C)CC#C | C#CCN(CCC=C)S(=O)(=O)NC | false | CCCCC(CCC)C(C)(C)CC | 202.279 | 53.1995 | -0.0381 | 2 | 1 | 27 | 49.41 | |
C=CC1=C(SN=C1C#C)C1COC1 | C#Cc1nsc(C2COC2)c1C=C | false | CCC1CCC(C2CCC2)C1CC | c1cc(C2COC2)sn1 | 191.255 | 53.7 | 1.8812 | 3 | 0 | 22 | 22.12 |
CCC(=CN(C)C1=NSN=N1)C#N | CCC(C#N)=CN(C)c1nnsn1 | false | CCC(CC)CC(C)C1CCCC1 | c1nnsn1 | 195.251 | 50.094 | 1.18678 | 6 | 0 | 22 | 65.7 |
CNCC(O)(CN)C1=NSC(C)=N1 | CNCC(O)(CN)c1nsc(C)n1 | false | CCCC(C)(CC)C1CCC(C)C1 | c1ncsn1 | 202.283 | 51.5239 | -0.78778 | 6 | 3 | 27 | 84.06 |
OCC1OCC11CCS(=O)(=O)CC1 | O=S1(=O)CCC2(CC1)COC2CO | false | CCC1CCC12CCC(C)(C)CC2 | O=S1(=O)CCC2(CC1)COC2 | 206.263 | 47.1466 | -0.4275 | 4 | 1 | 27 | 63.6 |
C1OC11CCC2C1CC1=C2N=NS1 | C1CC2(CO2)C2Cc3snnc3C12 | false | C1CC2CC3C(CCC34CC4)C2C1 | C1CC2(CO2)C2Cc3snnc3C12 | 194.259 | 47.761 | 1.3568 | 4 | 0 | 23 | 38.31 |
CNC1C(C1(O)C=C)S(=O)(=O)NO | C=CC1(O)C(NC)C1S(=O)(=O)NO | false | CCC1C(C(C)(C)CC)C1(C)CC | C1CC1 | 208.239 | 45.6245 | -1.8177 | 5 | 4 | 25 | 98.66 |
CCC1=C(C)SC(NC(C)=O)=C1C | CCc1c(C)sc(NC(C)=O)c1C | false | CCC1C(C)CC(CC(C)C)C1C | c1ccsc1 | 197.303 | 57.4747 | 2.88574 | 2 | 1 | 28 | 29.1 |
S=C1NCC2=NC=NC3=C2N1OC3 | S=C1NCc2ncnc3c2N1OC3 | false | CC1CCC2CCCC3CCC1C23 | S=C1NCc2ncnc3c2N1OC3 | 194.219 | 48.7377 | 0.1163 | 4 | 1 | 19 | 50.28 |
CN1C(C=C)=CC2=NS(=O)(=O)C=C12 | C=Cc1cc2c(n1C)=CS(=O)(=O)N=2 | false | CCC1CC2CC(C)(C)CC2C1C | O=S1(=O)C=c2[nH]ccc2=N1 | 196.231 | 49.6698 | -0.6309 | 3 | 0 | 21 | 51.43 |
ClC1=CN=NC2=C1N(CC=C)CC2 | C=CCN1CCc2nncc(Cl)c21 | false | CCCC1CCC2CCCC(C)C12 | c1cc2c(nn1)CCN2 | 195.653 | 53.156 | 1.6785 | 3 | 0 | 23 | 29.02 |
NNS(=O)(=O)CC1C2CON=CC12 | NNS(=O)(=O)CC1C2C=NOCC21 | false | CCC(C)(C)CC1C2CCCCC21 | C1=NOCC2CC12 | 205.239 | 46.0239 | -1.3423 | 5 | 2 | 24 | 93.78 |
CC#CC1ONC(=S)N(C)C1C#N | CC#CC1ONC(=S)N(C)C1C#N | true | CCCC1CCC(C)C(C)C1CC | S=C1NCCON1 | 195.247 | 51.2207 | 0.02198 | 3 | 1 | 22 | 48.29 |
CCCC1CCC(=O)C2=CSN=C12 | CCCC1CCC(=O)c2csnc21 | false | CCCC1CCC(C)C2CCCC12 | O=C1CCCc2nscc21 | 195.287 | 53.3275 | 3.0033 | 3 | 0 | 26 | 29.96 |
CC1=NSC(CCC(N)C2CC2)=N1 | Cc1nsc(CCC(N)C2CC2)n1 | false | CC1CCC(CCC(C)C2CC2)C1 | c1nsc(CCCC2CC2)n1 | 197.307 | 53.6664 | 1.51642 | 4 | 1 | 28 | 51.8 |
NC=C(C#N)C1OC=CCS1(=O)=O | N#CC(=CN)C1OC=CCS1(=O)=O | false | CCC(CC)C1CCCCC1(C)C | O=S1(=O)CC=COC1 | 200.219 | 45.6832 | -0.36262 | 5 | 1 | 21 | 93.18 |
CC#CCC(CO)S(=O)(=O)NN=C | C=NNS(=O)(=O)C(CO)CC#CC | false | CCCCC(CC)C(C)(C)CCC | 204.251 | 50.5453 | -0.7043 | 4 | 2 | 25 | 78.76 | |
CC(C)C1=C2C=CC=C2OS1(=O)=O | CC(C)C1=C2C=CC=C2OS1(=O)=O | true | CC(C)C1C2CCCC2CC1(C)C | O=S1(=O)C=C2C=CC=C2O1 | 198.243 | 49.0918 | 1.7102 | 3 | 0 | 23 | 43.37 |
CN1C=C(N)SC1=NCC1CCO1 | Cn1cc(N)sc1=NCC1CCO1 | false | CC1CC(C)C(CCC2CCC2)C1 | c1csc(=NCC2CCO2)[nH]1 | 199.279 | 52.4894 | 0.3584 | 5 | 1 | 26 | 52.54 |
CCC1(NCC(=O)NS1(=O)=O)C#C | C#CC1(CC)NCC(=O)NS1(=O)=O | false | CCC1(CC)CCC(C)CC1(C)C | O=C1CNCS(=O)(=O)N1 | 202.235 | 46.9202 | -1.2249 | 4 | 2 | 23 | 75.27 |
CC(N)C#CCNS(=O)(=O)C(C)O | CC(N)C#CCNS(=O)(=O)C(C)O | true | CC(C)CCCCC(C)(C)C(C)C | 206.267 | 50.0287 | -1.4053 | 4 | 3 | 27 | 92.42 | |
COC1=CS(=O)(=O)C2CC1N1CC21 | COC1=CS(=O)(=O)C2CC1N1CC21 | true | CCC1CC(C)(C)C2CC1C1CC12 | O=S1(=O)C=CC2CC1C1CN21 | 201.247 | 46.6988 | -0.2723 | 4 | 0 | 24 | 46.38 |
OC1=CC(OC23CC(C2)OC3)=NS1 | Oc1cc(OC23COC(C2)C3)ns1 | false | CC1CCC(CC23CCC(C2)C3)C1 | c1cc(OC23COC(C2)C3)ns1 | 199.231 | 46.1118 | 1.1589 | 5 | 1 | 22 | 51.58 |
CCN1SC(=CC1=N)C(=O)N1CC1 | CCn1sc(C(=O)N2CC2)cc1=N | false | CCC1CC(C(C)C2CC2)CC1C | N=c1cc(C(=O)N2CC2)s[nH]1 | 197.263 | 49.7412 | 0.50477 | 4 | 1 | 24 | 48.86 |
CNC(=S)NC1=CN=C2CC(C)N12 | CNC(=S)Nc1cnc2n1C(C)C2 | false | CCC(C)CC1CCC2CC(C)C12 | c1cn2c(n1)CC2 | 196.279 | 55.9224 | 0.9164 | 3 | 2 | 25 | 41.88 |
OCC=NN=C1SC=C2CCCN12 | OCC=NN=c1scc2n1CCC2 | false | CCCCCC1CCC2CCCC12 | N=c1scc2n1CCC2 | 197.263 | 51.7708 | 0.3746 | 5 | 1 | 24 | 49.88 |
CC1C2C(CC(=N)N2S1(=O)=O)C=C | C=CC1CC(=N)N2C1C(C)S2(=O)=O | false | CCC1CC(C)C2C1C(C)C2(C)C | N=C1CCC2CS(=O)(=O)N12 | 200.263 | 50.0395 | 0.57207 | 3 | 1 | 25 | 61.23 |
CN1C(C)=CC2=NSC(NC=N)=C12 | Cc1cc2nsc(NC=N)c2n1C | false | CCCC1CCC2CC(C)C(C)C12 | c1cc2nscc2[nH]1 | 194.263 | 55.7344 | 1.96219 | 4 | 2 | 23 | 53.7 |
C=CC1=C2C3CC(O3)C2OS1(=O)=O | C=CC1=C2C3CC(O3)C2OS1(=O)=O | true | CCC1C2C3CC(C3)C2CC1(C)C | O=S1(=O)C=C2C3CC(O3)C2O1 | 200.215 | 44.2938 | 0.3262 | 4 | 0 | 21 | 52.6 |
CC(=CC1=CC(C#N)=C(N)S1)C#C | C#CC(C)=Cc1cc(C#N)c(N)s1 | false | CCC(C)CC1CC(C)C(CC)C1 | c1ccsc1 | 188.255 | 55.9304 | 2.23848 | 3 | 1 | 21 | 49.81 |
CCNC1=CSC2=C1N=NOC2=O | CCNc1csc2c(=O)onnc12 | false | CCCC1CCC2C(C)CCCC12 | O=c1onnc2ccsc12 | 197.219 | 50.1147 | 1.0763 | 6 | 1 | 20 | 68.02 |
CC12CC3(C=NN=C3)C(N1)S2(=O)=O | CC12CC3(C=NN=C3)C(N1)S2(=O)=O | true | CC12CC(C3(CCCC3)C1)C2(C)C | O=S1(=O)C2CC3(C=NN=C3)C1N2 | 199.235 | 48.2825 | -0.493 | 5 | 1 | 22 | 70.89 |
COC1(C)CCS(=O)(=O)C2CC1C2 | COC1(C)CCS(=O)(=O)C2CC1C2 | true | CCC1(C)CCC(C)(C)C2CC1C2 | O=S1(=O)CCCC2CC1C2 | 204.291 | 50.3298 | 0.9886 | 3 | 0 | 29 | 43.37 |
CC(C)C(N)C(O)C1=C(Cl)C=CO1 | CC(C)C(N)C(O)c1occc1Cl | false | CC(C)C(C)C(C)C1CCCC1C | c1ccoc1 | 203.669 | 51.4912 | 1.9497 | 3 | 2 | 27 | 59.39 |
CC1(C)C2C1(C)CCOCS2(=O)=O | CC1(C)C2C1(C)CCOCS2(=O)=O | true | CC1(C)CCCCC2(C)C1C2(C)C | O=S1(=O)COCCC2CC21 | 204.291 | 50.0318 | 1.1937 | 3 | 0 | 29 | 43.37 |
CC=CC1CCS(=O)(=O)CNN=C1 | CC=CC1C=NNCS(=O)(=O)CC1 | false | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)CCCC=NNC1 | 202.279 | 53.2025 | 0.5301 | 4 | 1 | 27 | 58.53 |
CC(C#C)C1=C(SN=C1C)N1CC1 | C#CC(C)c1c(C)nsc1N1CC1 | false | CCC(C)C1C(C)CCC1C1CC1 | c1cc(N2CC2)sn1 | 192.287 | 56.312 | 2.00822 | 3 | 0 | 25 | 15.9 |
CC1(C#C)C(OC2=NSN=C12)=NO | C#CC1(C)C(=NO)Oc2nsnc21 | false | CCC1CC2CCCC2C1(C)CC | N=C1Cc2nsnc2O1 | 195.203 | 45.9435 | 0.6091 | 6 | 1 | 18 | 67.6 |
CCC1C2NC2C(C)C2=CSN=C12 | CCC1c2nscc2C(C)C2NC12 | false | CCC1C2CCCC2C(C)C2CC21 | c1snc2c1CC1NC1C2 | 194.303 | 54.2727 | 2.0942 | 3 | 1 | 27 | 34.83 |
CN(C1CC11CCCN1)S(N)(=O)=O | CN(C1CC12CCCN2)S(N)(=O)=O | false | CC(C1CC12CCCC2)C(C)(C)C | C1CNC2(C1)CC2 | 205.283 | 49.2429 | -0.9838 | 3 | 2 | 28 | 75.43 |
COC1=C2C(CC#C)NC2=C(O)S1 | C#CCC1Nc2c(O)sc(OC)c21 | false | CCCC1CC2C(C)CC(CC)C12 | c1scc2c1CN2 | 195.243 | 52.3495 | 1.9522 | 4 | 2 | 22 | 41.49 |
CC12NC(=O)C1C1=C(C=C2)N=NS1 | CC12C=Cc3nnsc3C1C(=O)N2 | false | CC1CC2(C)CCC3CCCC3C12 | O=C1NC2C=Cc3nnsc3C12 | 193.231 | 48.2317 | 0.537 | 4 | 1 | 20 | 54.88 |
CC1C2(CCC1(N2)S(O)(=O)=O)C#N | CC1C2(C#N)CCC1(S(=O)(=O)O)N2 | false | CCC12CCC(C(C)(C)C)(C1)C2C | C1CC2CC1N2 | 202.235 | 44.1573 | -0.13402 | 4 | 2 | 23 | 90.19 |
CC(=C)C(C1=CSC=C1)S(N)(=O)=O | C=C(C)C(c1ccsc1)S(N)(=O)=O | false | CC(C)C(C1CCCC1)C(C)(C)C | c1ccsc1 | 217.315 | 54.9812 | 1.6538 | 3 | 1 | 24 | 60.16 |
CNC1CCC=C1N(C)C(=S)NO | CNC1CCC=C1N(C)C(=S)NO | true | CCC(C)C(C)C1CCCC1CC | C1=CCCC1 | 201.295 | 55.4479 | 0.4476 | 3 | 3 | 28 | 47.53 |
OC1CC2NC3C1C3C1=C2SC=C1 | OC1CC2NC3C(c4ccsc42)C13 | false | CC1CC2CC3C1C3C1CCCC21 | c1cc2c(s1)C1CCC3C(N1)C23 | 193.271 | 50.8385 | 1.239 | 3 | 2 | 24 | 32.26 |
O1C=CC2=NC3=CSN=C3C=CN12 | C1=CC2=Nc3csnc3C=CN2O1 | false | C1CC2CCC3CCCC3CC2C1 | C1=CC2=Nc3csnc3C=CN2O1 | 191.215 | 50.307 | 1.9183 | 5 | 0 | 18 | 37.72 |
COCC1(N)C2OC1C1=C2SN=C1 | COCC1(N)C2OC1c1sncc12 | false | CCCC1(C)C2CC1C1CCCC12 | c1nsc2c1C1CC2O1 | 198.247 | 47.4754 | 0.613 | 5 | 1 | 23 | 57.37 |
CC1=NC=NOCCOS(=O)(=O)N1 | CC1=NC=NOCCOS(=O)(=O)N1 | true | CC1CCCCCCCC(C)(C)C1 | O=S1(=O)NC=NC=NOCCO1 | 207.211 | 45.5605 | -0.7707 | 6 | 1 | 22 | 89.35 |
CCOC1C2CC2NC(=S)NC1C | CCOC1C(C)NC(=S)NC2CC21 | false | CCCC1C(C)CC(C)CC2CC21 | S=C1NCCC2CC2N1 | 200.307 | 55.6404 | 0.6462 | 2 | 2 | 29 | 33.29 |
CC(O)C1=C(SC(C)=C1N)C1CO1 | Cc1sc(C2CO2)c(C(C)O)c1N | false | CC(C)C1C(C)C(C)CC1C1CC1 | c1csc(C2CO2)c1 | 199.275 | 52.7952 | 1.76332 | 4 | 2 | 26 | 58.78 |
CC1=NSC(C2CCN2)=C1[N+]([O-])=O | Cc1nsc(C2CCN2)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C1CCC1 | c1cc(C2CCN2)sn1 | 199.235 | 48.8661 | 1.39412 | 5 | 1 | 22 | 68.06 |
NC=NCC(NC=O)S(=O)(=O)CO | NC=NCC(NC=O)S(=O)(=O)CO | true | CCCCC(CCC)C(C)(C)CC | 209.227 | 46.5397 | -2.5899 | 5 | 3 | 24 | 121.85 | |
CC1C(C)C1C(C)(N)CS(N)(=O)=O | CC1C(C)C1C(C)(N)CS(N)(=O)=O | true | CC1C(C)C1C(C)(C)CC(C)(C)C | C1CC1 | 206.311 | 52.3846 | -0.1057 | 3 | 2 | 31 | 86.18 |
CC(ON=CN)C#CS(=O)(=O)C#N | CC(C#CS(=O)(=O)C#N)ON=CN | false | CCCCC(C)CCC(C)(C)CC | 201.207 | 45.5352 | -0.84972 | 5 | 1 | 20 | 105.54 | |
CC1C2N=C(CC2S1(=O)=O)N1CC1 | CC1C2N=C(N3CC3)CC2S1(=O)=O | false | CC1C2CC(C3CC3)CC2C1(C)C | O=S1(=O)CC2N=C(N3CC3)CC21 | 200.263 | 49.5828 | -0.3417 | 4 | 0 | 25 | 49.51 |
CCC1=C(CCNC(=S)N1)C(N)=N | CCC1=C(C(=N)N)CCNC(=S)N1 | false | CCC1CC(C)CCCC1C(C)C | S=C1NC=CCCN1 | 198.295 | 57.5845 | 0.45427 | 2 | 4 | 27 | 73.93 |
CC1=NSC(=C1O)C(C)(O)CC=C | C=CCC(C)(O)c1snc(C)c1O | false | CCCC(C)(C)C1CCC(C)C1C | c1cnsc1 | 199.275 | 52.9006 | 1.94072 | 4 | 2 | 26 | 53.35 |
CC(=CCC=O)C(O)CS(O)(=O)=O | CC(=CCC=O)C(O)CS(=O)(=O)O | false | CCCCC(C)C(C)CC(C)(C)C | 208.235 | 46.8604 | -0.2296 | 4 | 2 | 25 | 91.67 | |
CC(C)(O)C(O)=C1C=CNS1(=O)=O | CC(C)(O)C(O)=C1C=CNS1(=O)=O | true | CC(C1CCCC1(C)C)C(C)(C)C | C=C1C=CNS1(=O)=O | 205.235 | 47.1481 | -0.0264 | 4 | 3 | 24 | 86.63 |
CNN=C1C(C)S(=O)(=O)CCN1O | CNN=C1C(C)S(=O)(=O)CCN1O | true | CCCC1C(C)CCC(C)(C)C1C | N=C1CS(=O)(=O)CCN1 | 207.255 | 48.236 | -0.9726 | 5 | 2 | 26 | 82 |
CC1=C(O)C(CC=CC2CC2)=CS1 | Cc1scc(CC=CC2CC2)c1O | false | CC1CCC(CCCC2CC2)C1C | C(=CC1CC1)Cc1ccsc1 | 194.299 | 56.2888 | 3.27082 | 2 | 1 | 27 | 20.23 |
CC1CS(=O)(=O)NC(=N)CC11CN1 | CC1CS(=O)(=O)NC(=N)CC12CN2 | false | CC1CC(C)(C)CC(C)C2(CC2)C1 | N=C1CC2(CCS(=O)(=O)N1)CN2 | 203.267 | 49.1639 | -0.73513 | 4 | 3 | 26 | 91.96 |
CC(CNCC#N)C1=NNC(=O)S1 | CC(CNCC#N)c1n[nH]c(=O)s1 | false | CCCCCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 198.251 | 49.6324 | 0.04808 | 5 | 2 | 23 | 81.57 |
O=C1C(=O)C2=C(SN=N2)C1=CC#N | N#CC=C1C(=O)C(=O)c2nnsc21 | false | CCCC1C(C)C(C)C2CCCC12 | C=C1C(=O)C(=O)c2nnsc21 | 191.171 | 42.8365 | 0.21048 | 6 | 0 | 14 | 83.71 |
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