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(C)CC#CC(=O)ONC(N)=S | CC(C)CC#CC(=O)ONC(N)=S | true | CC(C)CCCC(C)CCC(C)C | 200.263 | 53.2441 | 0.3273 | 3 | 2 | 25 | 64.35 | |
CC1CC(CC2=C(O)C(Cl)=CS2)N1 | CC1CC(Cc2scc(Cl)c2O)N1 | false | CC1CC(CC2CCC(C)C2C)C1 | c1csc(CC2CCN2)c1 | 217.721 | 55.7005 | 2.4 | 3 | 2 | 25 | 32.26 |
C1NN=CC2C1C=CC1=CSC=C21 | C1=CC2CNN=CC2c2cscc21 | false | C1CCC2C(C1)CCC1CCCC12 | C1=CC2CNN=CC2c2cscc21 | 190.271 | 56.0787 | 2.0637 | 3 | 1 | 23 | 24.39 |
CC1=CC(NNS1(=O)=O)C=CC#C | C#CC=CC1C=C(C)S(=O)(=O)NN1 | false | CCCCC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CCNN1 | 198.247 | 50.7092 | -0.1142 | 3 | 2 | 23 | 58.2 |
CC(CC=NNS(=O)(=O)C=C)=NO | C=CS(=O)(=O)NN=CCC(C)=NO | false | CCC(C)CCCCC(C)(C)CC | 205.239 | 50.257 | 0.2753 | 5 | 2 | 24 | 91.12 | |
CC1=C2N3CC3C(O)CN2C=C1Cl | Cc1c(Cl)cn2c1N1CC1C(O)C2 | false | CC1CC2CC(C)C3CC3C2C1C | c1cc2n(c1)CCC1CN21 | 198.653 | 51.3198 | 1.01302 | 3 | 1 | 24 | 28.17 |
CCCC(=N)NOCS(=O)(=O)OC | CCCC(=N)NOCS(=O)(=O)OC | true | CCCC(C)CCCC(C)(C)CC | 210.255 | 47.6512 | 0.21867 | 5 | 2 | 27 | 88.48 | |
CC(O)CCNC1=CSC(N)=C1Cl | CC(O)CCNc1csc(N)c1Cl | false | CC(C)CCCC1CCC(C)C1C | c1ccsc1 | 220.725 | 58.5289 | 2.1665 | 4 | 3 | 26 | 58.28 |
ClC1=CN=C2C(=C1)C(=N)NC21CC1 | N=C1NC2(CC2)c2ncc(Cl)cc21 | false | CC1CCC2C(C1)C(C)CC21CC1 | N=C1NC2(CC2)c2ncccc21 | 193.637 | 50.1234 | 1.65267 | 2 | 2 | 21 | 48.77 |
CNC(=O)ON=CCC1=CC=CS1 | CNC(=O)ON=CCc1cccs1 | false | CCC(C)CCCCC1CCCC1 | c1ccsc1 | 198.247 | 52.0557 | 1.6324 | 4 | 1 | 23 | 50.69 |
CC1OCC2=NSC(CC3CO3)=C12 | CC1OCc2nsc(CC3CO3)c21 | false | CC1CCC2CCC(CC3CC3)C12 | C1OCc2c1nsc2CC1CO1 | 197.259 | 48.762 | 1.6756 | 4 | 0 | 24 | 34.65 |
ON=CCCC1=CN=NC(O)=C1Cl | ON=CCCc1cnnc(O)c1Cl | false | CCCCCC1CCCC(C)C1C | c1ccnnc1 | 201.613 | 47.3063 | 1.2282 | 5 | 2 | 21 | 78.6 |
CC(C)(C)C1=NC(=NO1)S(N)(=O)=O | CC(C)(C)c1nc(S(N)(=O)=O)no1 | false | CC(C)(C)C1CCC(C(C)(C)C)C1 | c1ncon1 | 205.239 | 44.3712 | 0.0145 | 5 | 1 | 24 | 99.08 |
CCOCCC1=CSC2=C1CC=C2 | CCOCCc1csc2c1CC=C2 | false | CCCCCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 194.299 | 57.254 | 2.8964 | 2 | 0 | 27 | 9.23 |
COCCC(OC(C)=C)S(O)(=O)=O | C=C(C)OC(CCOC)S(=O)(=O)O | false | CCCCC(CC(C)C)C(C)(C)C | 210.251 | 47.7286 | 0.787 | 4 | 1 | 27 | 72.83 | |
OC1COCC1=CC1=C(O)C=NS1 | Oc1cnsc1C=C1COCC1O | false | CC1CCCC1CC1CCCC1C | C(=C1CCOC1)c1ccns1 | 199.231 | 48.5816 | 0.6232 | 5 | 2 | 22 | 62.58 |
CCC1(CC(=O)CS1(=O)=O)OC=C | C=COC1(CC)CC(=O)CS1(=O)=O | false | CCCC1(CC)CC(C)CC1(C)C | O=C1CCS(=O)(=O)C1 | 204.247 | 47.7148 | 0.6404 | 4 | 0 | 25 | 60.44 |
CC1C2CC(C3CN3C)C1S2(=O)=O | CC1C2CC(C3CN3C)C1S2(=O)=O | true | CC1CC1C1CC2C(C)C1C2(C)C | O=S1(=O)C2CC(C3CN3)C1C2 | 201.291 | 50.1848 | 0.122 | 3 | 0 | 28 | 37.15 |
CC1=CSC(C)=C1N1C=CNC1=O | Cc1csc(C)c1-n1cc[nH]c1=O | false | CC1CCCC1C1C(C)CCC1C | O=c1[nH]ccn1-c1ccsc1 | 194.259 | 53.7407 | 1.84394 | 3 | 1 | 23 | 37.79 |
CCCC1(C)NC(=S)NC=NC1C | CCCC1(C)NC(=S)NC=NC1C | true | CCCC1(C)CC(C)CCCC1C | S=C1NC=NCCN1 | 199.323 | 60.1364 | 1.4397 | 2 | 2 | 30 | 36.42 |
OCC1NCC2NC2C2=NSN=C12 | OCC1NCC2NC2c2nsnc21 | false | CCC1CCC2CC2C2CCCC12 | C1NCC2NC2c2nsnc21 | 198.251 | 47.4032 | -0.8124 | 6 | 3 | 23 | 79.98 |
O=C1NN=CC2C(OCS2(=O)=O)=C1 | O=C1C=C2OCS(=O)(=O)C2C=NN1 | false | CC1CCCC2C(CCC2(C)C)C1 | O=C1C=C2OCS(=O)(=O)C2C=NN1 | 202.191 | 43.3775 | -1.243 | 5 | 1 | 19 | 84.83 |
CNS(=O)(=O)N1CC(C)CNC1=N | CNS(=O)(=O)N1CC(C)CNC1=N | true | CCC(C)(C)C1CC(C)CCC1C | N=C1NCCCN1 | 206.271 | 49.5789 | -1.07333 | 3 | 3 | 27 | 85.29 |
CC1C2C3CC2OCS(=O)(=O)C1O3 | CC1C2C3CC2OC1S(=O)(=O)CO3 | false | CC1C2C3CCC(C)(C)C1CC2C3 | O=S1(=O)COC2CC3OC1CC23 | 204.247 | 44.5918 | 0.1384 | 4 | 0 | 25 | 52.6 |
CCN=C1SN2NC=C(C)C2=C1C | CCN=c1sn2[nH]cc(C)c2c1C | false | CCCC1CC2CCC(C)C2C1C | N=c1cc2cc[nH]n2s1 | 195.291 | 55.2027 | 1.86634 | 3 | 1 | 26 | 32.56 |
ON=CC1(CC1)NN=C1SNC=C1 | ON=CC1(NN=c2cc[nH]s2)CC1 | false | CCCC1(CCC2CCCC2)CC1 | c1cc(=NNC2CC2)s[nH]1 | 198.251 | 49.6119 | 0.4741 | 5 | 3 | 23 | 72.77 |
CN1C=NC(=O)C2N1C(=S)NC2=C | C=C1NC(=S)N2C1C(=O)N=CN2C | false | CC1CCC(C)C2C(C)CC(C)C12 | C=C1NC(=S)N2NC=NC(=O)C12 | 196.235 | 51.7627 | -0.5259 | 3 | 1 | 21 | 47.94 |
CCNC12CC1S(=O)(=O)C(=C)CC2 | C=C1CCC2(NCC)CC2S1(=O)=O | false | CCCC12CCC(C)C(C)(C)C1C2 | C=C1CCC2CC2S1(=O)=O | 201.291 | 52.1065 | 0.8293 | 3 | 1 | 28 | 46.17 |
CCCC1CC11CCCS(=O)(=O)C1 | CCCC1CC12CCCS(=O)(=O)C2 | false | CCCC1CC12CCCC(C)(C)C2 | O=S1(=O)CCCC2(CC2)C1 | 202.319 | 53.3358 | 2.0014 | 2 | 0 | 31 | 34.14 |
CCOC1=C(CC)N=C(OC=C)S1 | C=COc1nc(CC)c(OCC)s1 | false | CCCC1CC(CC)C(CCC)C1 | c1cscn1 | 199.275 | 53.486 | 2.6265 | 4 | 0 | 26 | 31.35 |
CN=CNC1=NSC2=C1C=C(O)C2 | CN=CNc1nsc2c1C=C(O)C2 | false | CCCCC1CCC2CC(C)CC12 | C1=Cc2cnsc2C1 | 195.247 | 54.4625 | 1.6681 | 4 | 2 | 22 | 57.51 |
CC12CC1CN1SC(=O)N=C1CC2 | CC12CCc3nc(=O)sn3CC1C2 | false | CC1CC2CCC3(C)CC3CC2C1 | O=c1nc2n(s1)CC1CC1CC2 | 196.275 | 50.909 | 1.2772 | 4 | 0 | 25 | 34.89 |
COCC1NCC11NS(=O)(=O)C=C1 | COCC1NCC12C=CS(=O)(=O)N2 | false | CCCC1CCC12CCC(C)(C)C2 | O=S1(=O)C=CC2(CNC2)N1 | 204.251 | 47.5932 | -1.2099 | 4 | 2 | 25 | 67.43 |
CC1=CC(=O)C=NC2=C1C(N)=CS2 | Cc1cc(=O)cnc2scc(N)c12 | false | CC1CCC2CCC(C)C2C(C)C1 | O=c1ccc2ccsc2nc1 | 192.243 | 55.0394 | 1.54712 | 4 | 1 | 21 | 55.98 |
CCC=NN=C1SC=C(NC)N1C | CCC=NN=c1scc(NC)n1C | false | CCCCCC1CCC(CC)C1C | N=c1[nH]ccs1 | 198.295 | 57.1827 | 1.4248 | 5 | 1 | 27 | 41.68 |
O=S1(=O)CCC2OC(C=C12)C1CN1 | O=S1(=O)CCC2OC(C3CN3)C=C21 | false | CC1(C)CCC2CC(C3CC3)CC21 | O=S1(=O)CCC2OC(C3CN3)C=C21 | 201.247 | 46.9385 | -0.572 | 4 | 1 | 24 | 65.31 |
NC1COC=CCNC2=CSN=C12 | NC1COC=CCNc2csnc21 | false | CC1CCCCCCC2CCCC12 | C1=COCCc2nscc2NC1 | 197.263 | 52.6241 | 1.0987 | 5 | 2 | 24 | 60.17 |
O=C1OC2=C(C=NS2)C11C=NN=C1 | O=C1Oc2sncc2C12C=NN=C2 | false | CC1CC2CCCC2C12CCCC2 | O=C1Oc2sncc2C12C=NN=C2 | 193.187 | 46.411 | 0.3701 | 6 | 0 | 16 | 63.91 |
NC1=CC(Cl)=C(N)C(=C1)C1CNC1 | Nc1cc(Cl)c(N)c(C2CNC2)c1 | false | CC1CC(C)C(C)C(C2CCC2)C1 | c1ccc(C2CNC2)cc1 | 197.669 | 55.8875 | 1.1912 | 3 | 3 | 25 | 64.07 |
NC(=S)N1OC2CC3(O)C=CC1C23 | NC(=S)N1OC2CC3(O)C=CC1C23 | true | CC(C)C1CC2CC3(C)CCC1C23 | C1=CC2NOC3CC1C23 | 198.247 | 49.4822 | -0.4648 | 3 | 2 | 23 | 58.72 |
CCC1=C(CC#N)SC(C=C)=C1O | C=Cc1sc(CC#N)c(CC)c1O | false | CCCC1CC(CC)C(C)C1CC | c1ccsc1 | 193.271 | 54.7698 | 2.72518 | 3 | 1 | 24 | 44.02 |
NCCCCC=NN1C=C(Cl)C=N1 | NCCCCC=Nn1cc(Cl)cn1 | false | CCCCCCCC1CCC(C)C1 | c1cn[nH]c1 | 200.673 | 54.0324 | 1.4994 | 4 | 1 | 26 | 56.2 |
CC(=C)C1(CC1)N(C=O)S(N)(=O)=O | C=C(C)C1(N(C=O)S(N)(=O)=O)CC1 | false | CCC(C(C)(C)C)C1(C(C)C)CC1 | C1CC1 | 204.251 | 47.7892 | -0.243 | 3 | 1 | 25 | 80.47 |
O=S1(=O)C2CC3COC(C=C3)C1N2 | O=S1(=O)C2CC3C=CC(OC3)C1N2 | false | CC1(C)C2CC3CCC(CC3)C1C2 | O=S1(=O)C2CC3C=CC(OC3)C1N2 | 201.247 | 46.6185 | -0.3685 | 4 | 1 | 24 | 55.4 |
CNS(=O)(=O)N(O)C=CC(N)C#C | C#CC(N)C=CN(O)S(=O)(=O)NC | false | CCC(C)CCC(C)C(C)(C)CC | 205.239 | 47.5534 | -1.384 | 4 | 3 | 24 | 95.66 | |
O=C1NC2=C(CC(C#N)C3CN23)S1 | N#CC1Cc2sc(=O)[nH]c2N2CC12 | false | CCC1CC2CC(C)CC2C2CC12 | O=c1[nH]c2c(s1)CCC1CN21 | 193.231 | 48.8807 | 0.32088 | 4 | 1 | 20 | 59.66 |
CC1CC2=NNSC2=NN=C1C#C | C#CC1=NN=C2SNN=C2CC1C | false | CCC1CCC2CCCC2CC1C | C1=NN=C2SNN=C2CC1 | 192.247 | 55.6457 | 1.0213 | 5 | 1 | 21 | 49.11 |
CCC1OC(=O)C2=C(SC=N2)C=C1 | CCC1C=Cc2scnc2C(=O)O1 | false | CCC1CCC2CCCC2C(C)C1 | O=C1OCC=Cc2scnc21 | 195.243 | 50.6425 | 2.1053 | 4 | 0 | 22 | 39.19 |
CC1=C2C(NC2(C=C)C=C)=C(N)S1 | C=CC1(C=C)Nc2c(N)sc(C)c21 | false | CCC1(CC)CC2C(C)CC(C)C21 | c1scc2c1CN2 | 192.287 | 59.1631 | 2.63152 | 3 | 2 | 25 | 38.05 |
CC=CC(=O)OC1=CC(C)=C(N)S1 | CC=CC(=O)Oc1cc(C)c(N)s1 | false | CCCC(C)CC1CC(C)C(C)C1 | c1ccsc1 | 197.259 | 53.9174 | 2.12022 | 4 | 1 | 24 | 52.32 |
CC1C=COCC2=NSN=C2C1C | CC1C=COCc2nsnc2C1C | false | CC1CCCCC2CCCC2C1C | C1=COCc2nsnc2CC1 | 196.275 | 51.417 | 2.3216 | 4 | 0 | 25 | 35.01 |
CNC(=S)N(C=C)C1C(O)C1C#N | C=CN(C(=S)NC)C1C(O)C1C#N | false | CCC(C)C(CC)C1C(C)C1CC | C1CC1 | 197.263 | 52.5915 | -0.18092 | 3 | 2 | 24 | 59.29 |
OC(C#CC#N)C1=C(O)NC=C1Cl | N#CC#CC(O)c1c(Cl)c[nH]c1O | false | CCCCC(C)C1C(C)CCC1C | c1cc[nH]c1 | 196.593 | 45.8163 | 0.93408 | 3 | 3 | 18 | 80.04 |
CC#CC1=CON2C(=N)SN=C2C1 | CC#CC1=COn2c(nsc2=N)C1 | false | CCCC1CCC2C(C)CCC2C1 | N=c1snc2n1OC=CC2 | 193.231 | 47.7757 | 0.31597 | 5 | 1 | 20 | 50.9 |
CCC1CC1C1CNC(=S)NC1=N | CCC1CC1C1CNC(=S)NC1=N | true | CCC1CC1C1CCC(C)CC1C | N=C1NC(=S)NCC1C1CC1 | 197.307 | 56.8411 | 1.10367 | 2 | 3 | 28 | 47.91 |
CC(CC=COC(C)=O)NC(N)=S | CC(=O)OC=CCC(C)NC(N)=S | false | CC(C)CCCCC(C)CC(C)C | 202.279 | 54.9061 | 0.675 | 3 | 2 | 27 | 64.35 | |
C#CC1=CSC2=C1ON1N=CC=C21 | C#Cc1csc2c1on1nccc21 | false | CCC1CCC2C3CCCC3CC12 | c1cc2c3sccc3on2n1 | 188.211 | 50.776 | 2.1233 | 4 | 0 | 17 | 30.44 |
CCC1C(NS1(=O)=O)C1CC1C=O | CCC1C(C2CC2C=O)NS1(=O)=O | false | CCC1CC1C1CC(C)(C)C1CC | O=S1(=O)CC(C2CC2)N1 | 203.263 | 47.5835 | -0.0984 | 3 | 1 | 26 | 63.24 |
NC1=C(CO)C=NC2=CNSC2=N1 | NC1=C(CO)C=NC2=CNSC2=N1 | true | CCC1CCC2CCCC2CC1C | C1=CN=C2SNC=C2N=C1 | 196.235 | 53.0359 | -0.2753 | 6 | 3 | 21 | 83 |
CCCS(=O)(=O)C#CC1CCC1O | CCCS(=O)(=O)C#CC1CCC1O | true | CCCC(C)(C)CCC1CCC1C | C1CCC1 | 202.275 | 50.5846 | 0.543 | 3 | 1 | 27 | 54.37 |
NC1C2=C(CN=C2NS1(=O)=O)C=C | C=CC1=C2C(=NC1)NS(=O)(=O)C2N | false | CCC1CCC2CC(C)(C)C(C)C12 | O=S1(=O)CC2=CCN=C2N1 | 199.235 | 49.5559 | -0.9011 | 4 | 2 | 22 | 84.55 |
ClC1=CNC2=C(C(C2)N2CC2)C1=O | O=c1c(Cl)c[nH]c2c1C(N1CC1)C2 | false | CC1CCC2CC(C3CC3)C2C1C | O=c1cc[nH]c2c1C(N1CC1)C2 | 196.637 | 50.0907 | 0.9411 | 2 | 1 | 22 | 35.87 |
NC1=C(Cl)C(=CN1)C1CC(C1)C=O | Nc1[nH]cc(C2CC(C=O)C2)c1Cl | false | CCC1CC(C2CCC(C)C2C)C1 | c1cc(C2CCC2)c[nH]1 | 198.653 | 51.7441 | 1.9428 | 2 | 2 | 24 | 58.88 |
C=CC1C2CC(NC12)C1=NSC=C1 | C=CC1C2CC(c3ccsn3)NC12 | false | CCC1C2CC(C3CCCC3)CC12 | c1cc(C2CC3CC3N2)ns1 | 192.287 | 53.5727 | 1.9781 | 3 | 1 | 25 | 24.92 |
O=C1C=CC2NS(=O)(=O)N3CC3C12 | O=C1C=CC2NS(=O)(=O)N3CC3C12 | true | CC1CCC2CC(C)(C)C3CC3C12 | O=C1C=CC2NS(=O)(=O)N3CC3C12 | 200.219 | 43.9745 | -1.3577 | 3 | 1 | 21 | 66.25 |
OC1C2OCC(C12)S(=O)(=O)C1CO1 | O=S(=O)(C1CO1)C1COC2C(O)C21 | false | CC1C2CCC(C(C)(C)C3CC3)C12 | O=S(=O)(C1CO1)C1COC2CC21 | 206.219 | 41.6846 | -1.4844 | 5 | 1 | 23 | 76.13 |
O=S1(=O)NC2(CC2)CC2CCC1N2 | O=S1(=O)NC2(CC2)CC2CCC1N2 | true | CC1(C)CC2(CC2)CC2CCC1C2 | O=S1(=O)NC2(CC2)CC2CCC1N2 | 202.279 | 48.5832 | -0.0798 | 3 | 2 | 27 | 58.2 |
CC1C2CC3C(CC#C)N3C(=S)N12 | C#CCC1C2CC3C(C)N3C(=S)N12 | false | CCCC1C2CC3C(C)C3C(C)C12 | S=C1N2CC2CC2CN12 | 192.287 | 55.169 | 0.8238 | 1 | 0 | 25 | 6.02 |
CC(C)NC(C)C1=C(Cl)C(=N)SN1 | CC(C)NC(C)c1[nH]sc(=N)c1Cl | false | CC(C)CC(C)C1CCC(C)C1C | N=c1cc[nH]s1 | 219.741 | 56.2211 | 2.26807 | 3 | 3 | 27 | 51.67 |
CC#CC(C#C)=C1OS(=O)(=O)C=C1 | C#CC(C#CC)=C1C=CS(=O)(=O)O1 | false | CCCC(CC)C1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)O1 | 194.211 | 48.4538 | 0.7707 | 3 | 0 | 19 | 43.37 |
ONC(=S)NC1=CCCC11CNC1 | ONC(=S)NC1=CCCC12CNC2 | false | CCC(C)CC1CCCC12CCC2 | C1=CC2(CC1)CNC2 | 199.279 | 53.2756 | 0.107 | 3 | 4 | 26 | 56.32 |
CC1CC(ON=C2NN=NS2)C=C1 | CC1C=CC(ON=c2[nH]nns2)C1 | false | CC1CCC(CCC2CCCC2)C1 | C1=CC(ON=c2[nH]nns2)CC1 | 198.251 | 47.6167 | 0.6631 | 5 | 1 | 23 | 63.16 |
O=S1(=O)CC2COC(C2)C1CC#N | N#CCC1C2CC(CO2)CS1(=O)=O | false | CCCC1C2CCC(C2)CC1(C)C | O=S1(=O)CC2COC(C2)C1 | 201.247 | 45.6518 | 0.10218 | 4 | 0 | 24 | 67.16 |
CCNC1=NC2=C(S1)C1OC1CC2 | CCNc1nc2c(s1)C1OC1CC2 | false | CCCC1CC2CCC3CC3C2C1 | c1nc2c(s1)C1OC1CC2 | 196.275 | 52.2127 | 1.961 | 4 | 1 | 25 | 37.45 |
CC=CNS(=O)(=O)C=NN=C(C)C | CC=CNS(=O)(=O)C=NN=C(C)C | true | CCCCC(C)(C)CCCC(C)C | 203.267 | 54.1445 | 0.8635 | 4 | 1 | 26 | 70.89 | |
CNC1CN2C(C3CN3C2=S)C1C | CNC1CN2C(=S)N3CC3C2C1C | false | CCC1CC2C(C)C3CC3C2C1C | S=C1N2CCCC2C2CN12 | 197.307 | 55.5977 | -0.1226 | 2 | 1 | 28 | 18.28 |
CC=CCCC1=C(SN=N1)C(C)=C | C=C(C)c1snnc1CCC=CC | false | CCCCCC1CCCC1C(C)C | c1csnn1 | 194.303 | 57.752 | 3.0799 | 3 | 0 | 27 | 25.78 |
NC1C=CCN2SC=C(C#C1)C2=O | NC1C#Cc2csn(c2=O)CC=C1 | false | CC1CCCC2CCC(CC1)C2C | O=c1c2csn1CC=CCC#C2 | 192.243 | 52.5724 | 0.1584 | 4 | 1 | 21 | 48.02 |
C=CC1OC=C(C=C)C=CS1(=O)=O | C=CC1=COC(C=C)S(=O)(=O)C=C1 | false | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)C=CC=COC1 | 198.243 | 51.4098 | 1.5271 | 3 | 0 | 23 | 43.37 |
O=CC1=COS(=O)(=O)C(CC#C)C1 | C#CCC1CC(C=O)=COS1(=O)=O | false | CCCC1CC(CC)CCC1(C)C | O=S1(=O)CCC=CO1 | 200.215 | 46.0068 | 0.2112 | 4 | 0 | 21 | 60.44 |
O=CCC1CN(C=O)S(=O)(=O)C=C1 | O=CCC1C=CS(=O)(=O)N(C=O)C1 | false | CCCC1CCC(C)(C)C(CC)C1 | O=S1(=O)C=CCCN1 | 203.219 | 45.0008 | -0.4929 | 4 | 0 | 22 | 71.52 |
NC(=O)C(=C)C1(CO)CNS1(=O)=O | C=C(C(N)=O)C1(CO)CNS1(=O)=O | false | CCC1(C(C)C(C)C)CCC1(C)C | O=S1(=O)CCN1 | 206.223 | 45.0737 | -2.308 | 4 | 3 | 23 | 109.49 |
C=C1CC(=O)C2NCC2S(=O)(=O)O1 | C=C1CC(=O)C2NCC2S(=O)(=O)O1 | true | CC1CC(C)C2CCC2C(C)(C)C1 | C=C1CC(=O)C2NCC2S(=O)(=O)O1 | 203.219 | 44.3475 | -0.8403 | 5 | 1 | 22 | 72.47 |
CC(CO)C(C=C)=CNC(=S)NN | C=CC(=CNC(=S)NN)C(C)CO | false | CCC(C)CCC(CC)C(C)CC | 201.295 | 57.5866 | 0.0225 | 3 | 4 | 28 | 70.31 | |
CC1=CN(CC=CC2CO2)C(=O)S1 | Cc1cn(CC=CC2CO2)c(=O)s1 | false | CC1CC(C)C(CCCC2CC2)C1 | O=c1sccn1CC=CC1CO1 | 197.259 | 52.196 | 1.17322 | 4 | 0 | 24 | 34.53 |
CC=CN1C(=S)NC(=O)C1(C)C#C | C#CC1(C)C(=O)NC(=S)N1C=CC | false | CCCC1C(C)CC(C)C1(C)CC | O=C1CNC(=S)N1 | 194.259 | 54.6317 | 0.6286 | 2 | 1 | 23 | 32.34 |
CCCNC(=O)NS(=O)(=O)C1CO1 | CCCNC(=O)NS(=O)(=O)C1CO1 | true | CCCCC(C)CC(C)(C)C1CC1 | C1CO1 | 208.239 | 45.4852 | -0.6183 | 4 | 2 | 25 | 87.8 |
NCC1=NC2CC(CN1)OS2(=O)=O | NCC1=NC2CC(CN1)OS2(=O)=O | true | CCC1CCC2CC(C1)C(C)(C)C2 | O=S1(=O)OC2CNC=NC1C2 | 205.239 | 46.6899 | -1.6084 | 6 | 2 | 24 | 93.78 |
COC1CCC1N1SC=C(Cl)C1=N | COC1CCC1n1scc(Cl)c1=N | false | CCC1CCC1C1CCC(C)C1C | N=c1ccsn1C1CCC1 | 218.709 | 52.2417 | 2.03237 | 4 | 1 | 24 | 38.01 |
CC1C2OC2C2(CN12)S(=O)(=O)C#C | C#CS(=O)(=O)C12CN1C(C)C1OC12 | false | CCC(C)(C)C12CC1C(C)C1CC12 | C1C2OC2C2CN12 | 199.231 | 45.3128 | -0.8267 | 4 | 0 | 22 | 49.68 |
CC1C=C(CO)OC2=C1SC=C2N | CC1C=C(CO)Oc2c(N)csc21 | false | CCC1CC(C)C2CCC(C)C2C1 | C1=COc2ccsc2C1 | 197.259 | 52.9432 | 1.7024 | 4 | 2 | 24 | 55.48 |
CONC(=S)N(C)C1COCC=C1 | CONC(=S)N(C)C1C=CCOC1 | false | CCCC(C)C(C)C1CCCCC1 | C1=CCOCC1 | 202.279 | 54.2527 | 0.3091 | 3 | 1 | 27 | 33.73 |
CC1=CC2CCC2NS(=O)(=O)OC1 | CC1=CC2CCC2NS(=O)(=O)OC1 | true | CC1CCC(C)(C)CC2CCC2C1 | O=S1(=O)NC2CCC2C=CCO1 | 203.263 | 48.2765 | 0.5759 | 3 | 1 | 26 | 55.4 |
CC(CC1(C)CCC1=O)S(N)(=O)=O | CC(CC1(C)CCC1=O)S(N)(=O)=O | true | CC(CC1(C)CCC1C)C(C)(C)C | O=C1CCC1 | 205.279 | 49.5342 | 0.4227 | 3 | 1 | 28 | 77.23 |
N=C1NOCC2NS(=O)(=O)CC2O1 | N=C1NOCC2NS(=O)(=O)CC2O1 | true | CC1CCCC2CC(C)(C)CC2C1 | N=C1NOCC2NS(=O)(=O)CC2O1 | 207.211 | 42.3979 | -1.85723 | 5 | 3 | 22 | 100.51 |
CCN1C(=S)N2CC2(C)CC1=NC | CCN1C(=S)N2CC2(C)CC1=NC | true | CCC1CC2(C)CC2C(C)C1CC | N=C1CC2CN2C(=S)N1 | 197.307 | 58.065 | 1.0995 | 2 | 0 | 28 | 18.61 |
CC(=C)N1CC2=C(NC(=N)S2)N=C1 | C=C(C)N1C=Nc2[nH]c(=N)sc2C1 | false | CC1CC2CCC(C(C)C)CC2C1 | N=c1[nH]c2c(s1)CNC=N2 | 194.263 | 53.0334 | 1.56467 | 4 | 2 | 23 | 55.24 |
CN(O)C(=S)N1NCCC1=CC#C | C#CC=C1CCNN1C(=S)N(C)O | false | CCCC1CCCC1C(C)C(C)C | C=C1CCNN1 | 197.263 | 53.5222 | 0.3197 | 3 | 2 | 24 | 38.74 |
CN1C(CCO)C1S(=O)(=O)CC#C | C#CCS(=O)(=O)C1C(CCO)N1C | false | CCCC1C(C)C1C(C)(C)CCC | C1CN1 | 203.263 | 49.6616 | -0.9431 | 4 | 1 | 26 | 57.38 |
OC1CC2CC(C2=O)C2=C1C=NS2 | O=C1C2CC(O)c3cnsc3C1C2 | false | CC1CC2CC(C2C)C2CCCC12 | O=C1C2CCc3cnsc3C1C2 | 195.243 | 47.5458 | 1.2528 | 4 | 1 | 22 | 50.19 |
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