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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(C)C12CNC1S(=O)(=O)CC2 | CCN(C)C12CCS(=O)(=O)C1NC2 | false | CCC(C)C12CCC1C(C)(C)CC2 | O=S1(=O)CCC2CNC21 | 204.295 | 51.2295 | -0.5753 | 4 | 1 | 29 | 49.41 |
CC1OC(CN(O1)C(=S)NO)C=C | C=CC1CN(C(=S)NO)OC(C)O1 | false | CCC1CC(C)CC(C(C)CC)C1 | C1COCON1 | 204.251 | 49.8432 | 0.4145 | 4 | 2 | 25 | 53.96 |
ClC1=CNC=C1CC#CCC1CO1 | Clc1c[nH]cc1CC#CCC1CO1 | false | CC1CCCC1CCCCC1CC1 | C(#CCC1CO1)Cc1cc[nH]c1 | 195.649 | 51.6397 | 2.0029 | 1 | 1 | 23 | 28.32 |
CC(N)CN=C1N(C)C(=S)NC1=C | C=C1NC(=S)N(C)C1=NCC(C)N | false | CC(C)CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=N | 198.295 | 58.5881 | 0.0657 | 3 | 2 | 27 | 53.65 |
CC(C)C12CCC1C=NNS2(=O)=O | CC(C)C12CCC1C=NNS2(=O)=O | true | CC(C)C12CCC1CCCC2(C)C | O=S1(=O)NN=CC2CCC21 | 202.279 | 50.8405 | 0.71 | 3 | 1 | 27 | 58.53 |
CN1C(=O)SC2=C1OCC1OCC21 | Cn1c2c(sc1=O)C1COC1CO2 | false | CC1CC2C3CCC3CCC2C1C | O=c1[nH]c2c(s1)C1COC1CO2 | 199.231 | 47.536 | 0.3216 | 5 | 0 | 22 | 40.46 |
CN=CN(C)C1=C2COCC2=NS1 | CN=CN(C)c1snc2c1COC2 | false | CCCC(C)C1CCC2CCCC21 | c1snc2c1COC2 | 197.263 | 53.426 | 1.2676 | 4 | 0 | 24 | 37.72 |
CN(C=O)C(=NCC#C)S(N)(=O)=O | C#CCN=C(N(C)C=O)S(N)(=O)=O | false | CCCCC(C(C)CC)C(C)(C)C | 203.223 | 48.0692 | -1.6477 | 4 | 1 | 22 | 92.83 | |
O=C1C=C(C#N)S(=O)(=O)CC2NC12 | N#CC1=CC(=O)C2NC2CS1(=O)=O | false | CCC1CC(C)C2CC2CC1(C)C | O=C1C=CS(=O)(=O)CC2NC12 | 198.203 | 43.2015 | -1.26822 | 5 | 1 | 19 | 96.94 |
CCC=CC(C)(N)C1=NSC=C1O | CCC=CC(C)(N)c1nscc1O | false | CCCCC(C)(C)C1CCCC1C | c1cnsc1 | 198.291 | 54.7492 | 1.9888 | 4 | 2 | 27 | 59.14 |
COC=CCC12CC1NC(=S)N2N | COC=CCC12CC1NC(=S)N2N | true | CCCCCC12CC1CC(C)C2C | S=C1NC2CC2N1 | 199.279 | 53.6621 | 0.1115 | 3 | 2 | 26 | 50.52 |
CCC(NCC1=NC(O)=CS1)C#C | C#CC(CC)NCc1nc(O)cs1 | false | CCC(CC)CCC1CCC(C)C1 | c1cscn1 | 196.275 | 53.5305 | 1.3501 | 4 | 2 | 25 | 45.15 |
CC(N)C1=NSC(CC2COC2)=N1 | CC(N)c1nsc(CC2COC2)n1 | false | CC(C)C1CCC(CC2CCC2)C1 | c1nsc(CC2COC2)n1 | 199.279 | 50.5244 | 0.7467 | 5 | 1 | 26 | 61.03 |
CC1(C)NC(=S)NC2=CC(=N)N=C12 | CC1(C)NC(=S)NC2=CC(=N)N=C21 | false | CC1CC2CC(C)CC(C)(C)C2C1 | N=C1C=C2NC(=S)NCC2=N1 | 194.263 | 56.1931 | 0.55847 | 2 | 3 | 23 | 60.27 |
OCC1NC(CC1=O)C1=CC=NS1 | O=C1CC(c2ccns2)NC1CO | false | CCC1CC(C2CCCC2)CC1C | O=C1CNC(c2ccns2)C1 | 198.247 | 48.4885 | 0.1075 | 5 | 2 | 23 | 62.22 |
CC(=C)C1(C)CC(=C)C2=C1SN=N2 | C=C1CC(C)(C(=C)C)c2snnc21 | false | CC1CC(C)(C(C)C)C2CCCC12 | C=C1CCc2snnc21 | 192.287 | 55.726 | 2.7888 | 3 | 0 | 25 | 25.78 |
CC1CC=CC1CNC(=S)N(C)O | CC1CC=CC1CNC(=S)N(C)O | true | CC(C)C(C)CCC1CCCC1C | C1=CCCC1 | 200.307 | 56.5612 | 1.3941 | 2 | 2 | 29 | 35.5 |
CN(C)NC(=O)C1=CSC(C)=C1O | Cc1scc(C(=O)NN(C)C)c1O | false | CC(C)CC(C)C1CCC(C)C1C | c1ccsc1 | 200.263 | 51.874 | 0.96852 | 4 | 2 | 25 | 52.57 |
C=C1C2C(NC1=N)=CCCS2(=O)=O | C=C1C(=N)NC2=CCCS(=O)(=O)C12 | false | CC1CC2CCCC(C)(C)C2C1C | C=C1C(=N)NC2=CCCS(=O)(=O)C12 | 198.247 | 50.2772 | 0.19407 | 3 | 2 | 23 | 70.02 |
COC(C)C#CC1=C(Cl)C(O)=CS1 | COC(C)C#Cc1scc(O)c1Cl | false | CCC(C)CCC1CCC(C)C1C | c1ccsc1 | 216.689 | 54.3428 | 2.4935 | 3 | 1 | 22 | 29.46 |
CC(C)=CN(C=O)N1C=C(Cl)C=N1 | CC(C)=CN(C=O)n1cc(Cl)cn1 | false | CCC(CC(C)C)C1CCC(C)C1 | c1cn[nH]c1 | 199.641 | 50.949 | 1.5546 | 3 | 0 | 23 | 38.13 |
O=C1SNC2=C1N=CNC(=O)CC2 | O=C1CCc2[nH]sc(=O)c2N=CN1 | false | CC1CCCC2C(C)CCC2CC1 | O=C1CCc2[nH]sc(=O)c2N=CN1 | 197.219 | 49.5554 | 0.1586 | 4 | 2 | 20 | 74.32 |
CC(CC1OC1C=O)CS(C)(=O)=O | CC(CC1OC1C=O)CS(C)(=O)=O | true | CCC1CC1CC(C)CC(C)(C)C | C1CO1 | 206.263 | 48.2168 | 0.0235 | 4 | 0 | 27 | 63.74 |
NN=CC1C2CNC(=S)NCC1O2 | NN=CC1C2CNC(=S)NCC1O2 | true | CCCC1C2CCC(C)CCC1C2 | S=C1NCC2CC(CN1)O2 | 200.267 | 53.4338 | -1.2078 | 4 | 3 | 25 | 71.67 |
CON=CCN1C2CC2(C)NC1=S | CON=CCN1C(=S)NC2(C)CC12 | false | CCCCCC1C(C)CC2(C)CC12 | S=C1NC2CC2N1 | 199.279 | 54.7507 | 0.3397 | 3 | 1 | 26 | 36.86 |
CCNCC1=C(SC(N)=N1)C(C)C | CCNCc1nc(N)sc1C(C)C | false | CCCCC1CC(C)CC1C(C)C | c1cscn1 | 199.323 | 57.9961 | 1.9582 | 4 | 2 | 30 | 50.94 |
CC1NN=CC(O)C2=C1NC=C2Cl | CC1NN=CC(O)c2c(Cl)c[nH]c21 | false | CC1CCCC(C)C2C(C)CCC12 | C1=NNCc2[nH]ccc2C1 | 199.641 | 50.8052 | 1.3515 | 3 | 3 | 23 | 60.41 |
CNC1=NSC(=N1)C(OC=C)=CC | C=COC(=CC)c1nc(NC)ns1 | false | CCCC(CC)C1CCC(CC)C1 | c1ncsn1 | 197.263 | 54.3887 | 2.1007 | 5 | 1 | 24 | 47.04 |
CCCC(NN)=NOCS(O)(=O)=O | CCCC(=NOCS(=O)(=O)O)NN | false | CCCC(CC)CCCC(C)(C)C | 211.243 | 47.1667 | -0.5748 | 5 | 3 | 26 | 114.01 | |
NC1=C2SC(NCCNCC2=O)=N1 | Nc1nc2sc1C(=O)CNCCN2 | false | CC1CCCCCC2CC(C)C1C2 | O=C1CNCCNc2ncc1s2 | 198.251 | 52.2163 | -0.0769 | 6 | 3 | 23 | 80.04 |
CC1C2C(=O)C3C(CCN13)S2(=O)=O | CC1C2C(=O)C3C(CCN13)S2(=O)=O | true | CC1C2CCC3C2C(C)C1C3(C)C | O=C1C2C3CCN2CC1S3(=O)=O | 201.247 | 46.0758 | -0.8025 | 4 | 0 | 24 | 54.45 |
O=C1CS(=O)(=O)C(=O)C1OCC#C | C#CCOC1C(=O)CS(=O)(=O)C1=O | false | CCCCC1C(C)CC(C)(C)C1C | O=C1CC(=O)S(=O)(=O)C1 | 202.187 | 42.3738 | -1.4711 | 5 | 0 | 19 | 77.51 |
CCC(C)NC1C(CS1(=O)=O)C=C | C=CC1CS(=O)(=O)C1NC(C)CC | false | CCC(C)CC1C(CC)CC1(C)C | O=S1(=O)CCC1 | 203.307 | 54.1505 | 0.9312 | 3 | 1 | 30 | 46.17 |
N=C1C=CSN1C1CC2=COC=C12 | N=c1ccsn1C1Cc2cocc21 | false | CC1CCCC1C1CC2CCCC21 | N=c1ccsn1C1Cc2cocc21 | 192.243 | 48.7147 | 1.76757 | 4 | 1 | 21 | 41.92 |
CC1=CC(NN(C1)C(=S)NN)C=C | C=CC1C=C(C)CN(C(=S)NN)N1 | false | CCC1CC(C)CC(C(C)CC)C1 | C1=CCNNC1 | 198.295 | 57.5048 | 0.0557 | 3 | 3 | 27 | 53.32 |
OCC1CN1C1=CC2=C(CCO2)S1 | OCC1CN1c1cc2c(s1)CCO2 | false | CCC1CC1C1CC2CCCC2C1 | c1c(N2CC2)sc2c1OCC2 | 197.259 | 51.7378 | 0.8639 | 4 | 1 | 24 | 32.47 |
NC(C1CC1C=C)C(=C)S(N)(=O)=O | C=CC1CC1C(N)C(=C)S(N)(=O)=O | false | CCC1CC1C(C)C(C)C(C)(C)C | C1CC1 | 202.279 | 52.0166 | -0.062 | 3 | 2 | 27 | 86.18 |
CCC1=NN(C=NN1)S(=O)(=O)C=C | C=CS(=O)(=O)N1C=NNC(CC)=N1 | false | CCC1CCCC(C(C)(C)CC)C1 | C1=NNC=NN1 | 202.239 | 50.3095 | 0.0317 | 5 | 1 | 23 | 74.13 |
CN(CC1(CC#N)CCN1)C(N)=S | CN(CC1(CC#N)CCN1)C(N)=S | true | CCCC1(CC(C)C(C)C)CCC1 | C1CNC1 | 198.295 | 54.9961 | -0.19242 | 3 | 2 | 27 | 65.08 |
CN1NC(=S)NC2COC2(C)C1=O | CN1NC(=S)NC2COC2(C)C1=O | true | CC1CC(C)C(C)C2(C)CCC2C1 | O=C1NNC(=S)NC2COC12 | 201.251 | 49.7844 | -1.005 | 3 | 2 | 24 | 53.6 |
OC1CC2=NSC=C2CC1=CC#N | N#CC=C1Cc2csnc2CC1O | false | CCCC1CC2CCCC2CC1C | C=C1CCc2nscc2C1 | 192.243 | 49.2248 | 1.05258 | 4 | 1 | 21 | 56.91 |
CC1C=NN2C=CC(Cl)=C2C2NC12 | CC1C=Nn2ccc(Cl)c2C2NC12 | false | CC1CCC2CCC(C)C2C2CC12 | C1=Nn2cccc2C2NC2C1 | 195.653 | 52.1607 | 1.638 | 3 | 1 | 23 | 39.23 |
NC(=S)N1N=C(CC1=C)C(O)C=C | C=CC(O)C1=NN(C(N)=S)C(=C)C1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | C=C1CC=NN1 | 197.263 | 56.0202 | 0.3523 | 3 | 2 | 24 | 61.85 |
CNC(C)CNC(=S)N(C)C=NO | CNC(C)CNC(=S)N(C)C=NO | true | CCCC(C)C(C)CCC(C)CC | 204.299 | 57.1639 | -0.1819 | 4 | 3 | 29 | 59.89 | |
O=S1(=O)OC(C#C)C2=NN=CC=C12 | C#CC1OS(=O)(=O)c2ccnnc21 | false | CCC1CC(C)(C)C2CCCCC12 | O=S1(=O)OCc2nnccc21 | 196.187 | 41.8768 | -0.1302 | 5 | 0 | 17 | 69.15 |
CCC(C=O)C1=NSC(CC)=C1Cl | CCc1snc(C(C=O)CC)c1Cl | false | CCC1CCC(C(CC)CC)C1C | c1cnsc1 | 217.721 | 55.598 | 3.0514 | 3 | 0 | 25 | 29.96 |
OC1C2C3CNN=CN3C1S2(=O)=O | O=S1(=O)C2C(O)C1N1C=NNCC21 | false | CC1C2C3CCCCC3C1C2(C)C | O=S1(=O)C2CC1N1C=NNCC21 | 203.223 | 44.6243 | -2.2989 | 6 | 2 | 22 | 82 |
CCC(=C)CC1=CC(=NN)N(O)S1 | C=C(CC)Cc1cc(=NN)n(O)s1 | false | CCC(C)CC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 199.279 | 52.3789 | 1.07 | 5 | 2 | 26 | 63.54 |
COCC1=CSC(C=C)=C1C(C)=C | C=Cc1scc(COC)c1C(=C)C | false | CCCC1CCC(CC)C1C(C)C | c1ccsc1 | 194.299 | 59.831 | 3.5706 | 2 | 0 | 27 | 9.23 |
OC1=C(CCNC=CC#N)N=NS1 | N#CC=CNCCc1nnsc1O | false | CCCCCCCC1CCCC1C | c1csnn1 | 196.235 | 48.0335 | 0.41308 | 6 | 2 | 21 | 81.83 |
CC1NC(=S)NC(C)=NCCC1=C | C=C1CCN=C(C)NC(=S)NC1C | false | CC1CCCC(C)C(C)CC(C)C1 | C=C1CCN=CNC(=S)NC1 | 197.307 | 60.0644 | 1.2173 | 2 | 2 | 28 | 36.42 |
NCCOC1=NN=NC2=CSC=C12 | NCCOc1nnnc2cscc12 | false | CCCCC1CCCC2CCCC12 | c1nnnc2cscc12 | 196.235 | 49.7594 | 0.4238 | 6 | 1 | 21 | 73.92 |
CC1C2C(OS1(=O)=O)C2(CO)C=C | C=CC1(CO)C2OS(=O)(=O)C(C)C21 | false | CCC1(CC)C2CC(C)(C)C(C)C21 | O=S1(=O)CC2CC2O1 | 204.247 | 46.4606 | -0.102 | 4 | 1 | 25 | 63.6 |
NC1=CC(O)=C(CC2CN2C=N)S1 | N=CN1CC1Cc1sc(N)cc1O | false | CCC1CC1CC1CC(C)CC1C | c1csc(CC2CN2)c1 | 197.263 | 53.3779 | 0.86967 | 4 | 3 | 24 | 73.11 |
C=C(C#C)C(=O)C1NC2=CSN=C12 | C#CC(=C)C(=O)C1Nc2csnc21 | false | CCC(C)C(C)C1CC2CCCC21 | c1snc2c1NC2 | 190.227 | 51.4577 | 1.3682 | 4 | 1 | 19 | 41.99 |
OC12CCN3CS(=O)(=O)C1(O)CC23 | O=S1(=O)CN2CCC3(O)C2CC31O | false | CC1(C)CC2CCC3(C)C2CC13C | O=S1(=O)CN2CCC3C2CC31 | 205.235 | 43.4144 | -1.73 | 5 | 2 | 24 | 77.84 |
CC1CN2C(=O)SN=C2CC1CN | CC1Cn2c(nsc2=O)CC1CN | false | CCC1CC2CCC(C)C2CC1C | O=c1snc2n1CCCC2 | 199.279 | 51.7864 | 0.0719 | 5 | 1 | 26 | 60.91 |
OC1C2=CC(=C)CC2=NNS1(=O)=O | C=C1C=C2C(=NNS(=O)(=O)C2O)C1 | false | CC1CC2CCC(C)(C)C(C)C2C1 | C=C1C=C2CS(=O)(=O)NN=C2C1 | 200.219 | 47.3373 | -0.5199 | 4 | 2 | 21 | 78.76 |
CCC1C(C)N(C)N(C=C)S1(=O)=O | C=CN1N(C)C(C)C(CC)S1(=O)=O | false | CCC1C(C)C(C)C(CC)C1(C)C | O=S1(=O)CCNN1 | 204.295 | 52.2598 | 0.7892 | 3 | 0 | 29 | 40.62 |
CS(=O)(=O)CCC(=N)NOCC=C | C=CCONC(=N)CCS(C)(=O)=O | false | CCCCCC(C)CCC(C)(C)C | 206.267 | 51.3392 | 0.10557 | 4 | 2 | 27 | 79.25 | |
CC1=C(CN2CCC12C)S(C)(=O)=O | CC1=C(S(C)(=O)=O)CN2CCC12C | false | CC1C(C(C)(C)C)CC2CCC21C | C1=CC2CCN2C1 | 201.291 | 52.1388 | 0.783 | 3 | 0 | 28 | 37.38 |
OC1CC1C=CN1N=CCNC1=S | OC1CC1C=CN1N=CCNC1=S | true | CC1CCCCC1CCC1CC1C | S=C1NCC=NN1C=CC1CC1 | 197.263 | 54.1855 | 0.0568 | 3 | 2 | 24 | 47.86 |
CC1N=CN(C=N)C(=S)NC1C#C | C#CC1NC(=S)N(C=N)C=NC1C | false | CCC1CCC(C)C(CC)CC1C | S=C1NC=NCCN1 | 194.263 | 56.9314 | 0.20217 | 3 | 2 | 23 | 51.48 |
CC(C#C)C1=CN2C=C(N)SC2=N1 | C#CC(C)c1cn2cc(N)sc2n1 | false | CCC(C)C1CC2CC(C)CC2C1 | c1cn2ccsc2n1 | 191.259 | 54.7294 | 1.7147 | 4 | 1 | 22 | 43.32 |
NC1=C(N=C(CC=O)S1)C(=O)C=C | C=CC(=O)c1nc(CC=O)sc1N | false | CCCC1CC(C)C(C(C)CC)C1 | c1cscn1 | 196.231 | 50.8219 | 0.8354 | 5 | 1 | 21 | 73.05 |
NCCOCC1CNC2=C1N=NS2 | NCCOCC1CNc2snnc21 | false | CCCCCC1CCC2CCCC12 | C1Cc2nnsc2N1 | 200.267 | 51.0131 | 0.0225 | 6 | 2 | 25 | 73.06 |
CC(O)C(CN)CC1=NC(N)=CS1 | CC(O)C(CN)Cc1nc(N)cs1 | false | CCC(CC1CCC(C)C1)C(C)C | c1cscn1 | 201.295 | 54.4556 | 0.2235 | 5 | 3 | 28 | 85.16 |
CN1NC(C=CCC1=O)S(O)(=O)=O | CN1NC(S(=O)(=O)O)C=CCC1=O | false | CC1CCCC(C(C)(C)C)CC1C | O=C1CC=CCNN1 | 206.223 | 44.9993 | -0.8768 | 4 | 2 | 23 | 86.71 |
NC1=C(OCC2CC2)N=C(S1)C=C | C=Cc1nc(OCC2CC2)c(N)s1 | false | CCC1CC(C)C(CCC2CC2)C1 | c1nc(OCC2CC2)cs1 | 196.275 | 54.8364 | 2.1571 | 4 | 1 | 25 | 48.14 |
NC1=NC2CC2N2C1C2S(O)(=O)=O | NC1=NC2CC2N2C1C2S(=O)(=O)O | false | CC1CC2CC2C2C1C2C(C)(C)C | C1=NC2CC2N2CC12 | 203.223 | 44.779 | -1.6038 | 5 | 2 | 22 | 95.76 |
CS(=O)(=O)CN=CNOCC1CO1 | CS(=O)(=O)CN=CNOCC1CO1 | true | CC(C)(C)CCCCCCC1CC1 | C1CO1 | 208.239 | 47.0305 | -1.0632 | 5 | 1 | 25 | 80.29 |
N=C1CC2COCC=C2S(=O)(=O)N1 | N=C1CC2COCC=C2S(=O)(=O)N1 | true | CC1CC2CCCCC2C(C)(C)C1 | N=C1CC2COCC=C2S(=O)(=O)N1 | 202.235 | 46.7912 | -0.18293 | 4 | 2 | 23 | 79.25 |
CNC1=NC2=C(O1)SC(COC)=C2 | CNc1nc2cc(COC)sc2o1 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2ccsc2o1 | 198.247 | 52.1457 | 2.0774 | 5 | 1 | 23 | 47.29 |
NC1=CC2=C(S1)C1CC(CO)(C2)N1 | Nc1cc2c(s1)C1CC(CO)(C2)N1 | false | CCC12CC3CC(C)CC3C(C1)C2 | c1cc2c(s1)C1CC(C2)N1 | 196.275 | 52.7459 | 0.6519 | 4 | 3 | 25 | 58.28 |
CC(O)(C=O)C=CN1CCS1(=O)=O | CC(O)(C=O)C=CN1CCS1(=O)=O | true | CCC(C)(C)CCC1CCC1(C)C | O=S1(=O)CCN1 | 205.235 | 46.3206 | -0.9046 | 4 | 1 | 24 | 74.68 |
N#CC1=C(CCCC1)C1=NSC=C1 | N#CC1=C(c2ccsn2)CCCC1 | false | CCC1CCCCC1C1CCCC1 | C1=C(c2ccsn2)CCCC1 | 190.271 | 53.115 | 2.99428 | 3 | 0 | 23 | 36.68 |
OC1C2N(OCC3=C2SN=C3)C1=O | O=C1C(O)C2c3sncc3CON12 | false | CC1C(C)C2C3CCCC3CCC12 | O=C1CC2c3sncc3CON12 | 198.203 | 42.4968 | -0.1675 | 5 | 1 | 19 | 62.66 |
C=C1CC(=O)C2=C(SC=C2)C(=C)O1 | C=C1CC(=O)c2ccsc2C(=C)O1 | false | CC1CC(C)C2CCCC2C(C)C1 | C=C1CC(=O)c2ccsc2C(=C)O1 | 192.239 | 52.5255 | 2.8355 | 3 | 0 | 21 | 26.3 |
COC(C)C(OC)C1=C(Cl)C=CO1 | COC(C)C(OC)c1occc1Cl | false | CCC(C)C(CC)C1CCCC1C | c1ccoc1 | 204.653 | 49.939 | 2.6554 | 3 | 0 | 26 | 31.6 |
COC(C#C)C1CCCS(=O)(=O)C1 | C#CC(OC)C1CCCS(=O)(=O)C1 | false | CCC(CC)C1CCCC(C)(C)C1 | O=S1(=O)CCCCC1 | 202.275 | 51.0078 | 0.4594 | 3 | 0 | 27 | 43.37 |
CC(=O)N1NCS(=O)(=O)C1CCO | CC(=O)N1NCS(=O)(=O)C1CCO | true | CCCC1C(C(C)C)CCC1(C)C | O=S1(=O)CNNC1 | 208.239 | 44.9333 | -1.5661 | 5 | 2 | 25 | 86.71 |
NC12C=CC(NC=O)C1OS2(=O)=O | NC12C=CC(NC=O)C1OS2(=O)=O | true | CCCC1CCC2(C)C1CC2(C)C | O=S1(=O)OC2CC=CC21 | 204.207 | 42.8389 | -1.9456 | 5 | 2 | 21 | 98.49 |
CCC1OC2CC(C)C2CS1(=O)=O | CCC1OC2CC(C)C2CS1(=O)=O | true | CCC1CC2CC(C)C2CC1(C)C | O=S1(=O)COC2CCC2C1 | 204.291 | 50.0098 | 1.1921 | 3 | 0 | 29 | 43.37 |
CC1C(C)C1C(=C)NS(=O)(=O)C#N | C=C(NS(=O)(=O)C#N)C1C(C)C1C | false | CCC(C)(C)CC(C)C1C(C)C1C | C1CC1 | 200.263 | 48.6265 | 0.80258 | 3 | 1 | 25 | 69.96 |
NN=CNOCC1CCOS1(=O)=O | NN=CNOCC1CCOS1(=O)=O | true | CCCCCCC1CCCC1(C)C | O=S1(=O)CCCO1 | 209.227 | 45.0439 | -1.4717 | 6 | 2 | 24 | 103.01 |
NC1=C(Cl)C(CCC#CC#C)=NN1 | C#CC#CCCc1n[nH]c(N)c1Cl | false | CCCCCCC1CCC(C)C1C | c1cn[nH]c1 | 193.637 | 52.9401 | 1.2145 | 2 | 2 | 21 | 54.7 |
O=C1NCCC2=C1N=C(CC#C)S2 | C#CCc1nc2c(s1)CCNC2=O | false | CCCC1CC2CCCC(C)C2C1 | O=C1NCCc2scnc21 | 192.243 | 50.6882 | 0.6047 | 3 | 1 | 21 | 41.99 |
CC(C)(O)CC1=NSN(C=C)C1=O | C=Cn1snc(CC(C)(C)O)c1=O | false | CCC1CCC(CC(C)(C)C)C1C | O=c1cns[nH]1 | 200.263 | 52.7628 | 0.7187 | 5 | 1 | 25 | 55.12 |
N=C(NC(=S)NCC#C)OCC#N | C#CCNC(=S)NC(=N)OCC#N | false | CCCCC(C)CC(C)CCCC | 196.235 | 51.8611 | -0.44135 | 4 | 3 | 21 | 80.93 | |
OCC1CN2N=C(NO)C(Cl)=C2C1 | OCC1Cc2c(Cl)c(NO)nn2C1 | false | CCC1CC2CC(CC)C(C)C2C1 | c1cc2n(n1)CCC2 | 203.629 | 46.926 | 0.5022 | 5 | 3 | 23 | 70.31 |
CC1NS(=O)(=O)CC1N1C=CC=N1 | CC1NS(=O)(=O)CC1n1cccn1 | false | CC1CC(C)(C)CC1C1CCCC1 | O=S1(=O)CC(n2cccn2)CN1 | 201.251 | 47.6485 | -0.2543 | 4 | 1 | 24 | 63.99 |
CS(=O)(=O)C1=NNCC=C1CC=C | C=CCC1=CCNN=C1S(C)(=O)=O | false | CCCC1CCCCC1C(C)(C)C | C1=CCNN=C1 | 200.263 | 53.1785 | 0.4502 | 4 | 1 | 25 | 58.53 |
OCC#CC(CO)=CC1=NSN=N1 | OCC#CC(=Cc1nnsn1)CO | false | CCCCC(CC)CC1CCCC1 | c1nnsn1 | 197.219 | 47.6286 | -0.6955 | 6 | 2 | 20 | 79.13 |
C1CC2CC=CC3=C(N=NS3)C2O1 | C1=Cc2snnc2C2OCCC2C1 | false | C1CC2CCCC2C2CCCC2C1 | C1=Cc2snnc2C2OCCC2C1 | 194.259 | 50.36 | 2.0326 | 4 | 0 | 23 | 35.01 |
CNCC12NC1CC1NC1S2(=O)=O | CNCC12NC1CC1NC1S2(=O)=O | true | CCCC12CC1CC1CC1C2(C)C | O=S1(=O)C2NC2CC2NC21 | 203.267 | 47.8299 | -2.0097 | 5 | 3 | 26 | 90.05 |
CN(N)S(=O)(=O)C(=NO)C(=C)C=C | C=CC(=C)C(=NO)S(=O)(=O)N(C)N | false | CCC(C)C(CC)C(C)(C)C(C)C | 205.239 | 49.4287 | -0.3484 | 5 | 2 | 24 | 95.99 | |
CC1=C(SC=C1C=C)C1=CC=CN1 | C=Cc1csc(-c2ccc[nH]2)c1C | false | CCC1CCC(C2CCCC2)C1C | c1c[nH]c(-c2cccs2)c1 | 189.283 | 58.9337 | 3.69462 | 1 | 1 | 24 | 15.79 |
O=C1NC2=C(OCC2CC2CC2)S1 | O=c1[nH]c2c(s1)OCC2CC1CC1 | false | CC1CC2CCC(CC3CC3)C2C1 | O=c1[nH]c2c(s1)OCC2CC1CC1 | 197.259 | 50.5167 | 1.7125 | 3 | 1 | 24 | 42.09 |
CC1CN2C1C(C#C)C1=NSN=C21 | C#CC1c2nsnc2N2CC(C)C12 | false | CCC1C2CCCC2C2CC(C)C12 | C1CN2c3nsnc3CC12 | 191.259 | 51.781 | 1.0932 | 4 | 0 | 22 | 29.02 |
CC1=C2SN=C1OC=CCOC2=O | Cc1c2nsc1C(=O)OCC=CO2 | false | CC1CCCCCC2CCC1C2C | O=C1OCC=COc2cc1sn2 | 197.215 | 46.9015 | 1.51442 | 5 | 0 | 20 | 48.42 |
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