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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CC=CC1OC1=NSC(=O)N1 | CC1=CC=CC1Oc1nsc(=O)[nH]1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1[nH]c(OC2C=CC=C2)ns1 | 196.231 | 50.0477 | 1.0949 | 4 | 1 | 21 | 54.98 |
CC12CC(=C)C3C1C3S(=O)(=O)CN2 | C=C1CC2(C)NCS(=O)(=O)C3C1C32 | false | CC1CC2(C)CCC(C)(C)C3C1C32 | C=C1CC2NCS(=O)(=O)C3C1C23 | 199.275 | 49.8525 | 0.2951 | 3 | 1 | 26 | 46.17 |
C=CC1C(CS1(=O)=O)C=COC=O | C=CC1C(C=COC=O)CS1(=O)=O | false | CCCCCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 202.231 | 47.5508 | 0.2723 | 4 | 0 | 23 | 60.44 |
CC(=O)C1=CN(C=NN=C)C=C1Cl | C=NN=Cn1cc(Cl)c(C(C)=O)c1 | false | CCCCC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 197.625 | 52.8855 | 1.8361 | 4 | 0 | 21 | 46.72 |
ONC(=S)N1CC(CC=C1)ON=C | C=NOC1CC=CN(C(=S)NO)C1 | false | CCCC1CCCC(C(C)CC)C1 | C1=CNCCC1 | 201.251 | 52.4052 | 0.4703 | 4 | 2 | 24 | 57.09 |
CNCC(C)(CS(N)(=O)=O)N(C)C | CNCC(C)(CS(N)(=O)=O)N(C)C | true | CCCC(C)(CC(C)(C)C)C(C)C | 209.315 | 53.9929 | -1.1854 | 4 | 2 | 32 | 75.43 | |
CN1CCC=C(C)C1(C)S(N)(=O)=O | CC1=CCCN(C)C1(C)S(N)(=O)=O | false | CC1CCCC(C)C1(C)C(C)(C)C | C1=CCNCC1 | 204.295 | 52.5162 | 0.2729 | 3 | 1 | 29 | 63.4 |
OS(=O)(=O)C(=O)CCCC=CC#C | C#CC=CCCCC(=O)S(=O)(=O)O | false | CCCCCCCC(C)C(C)(C)C | 202.231 | 48.3796 | 0.7605 | 3 | 1 | 23 | 71.44 | |
CC1(COC1)C=C(NC(N)=S)C=O | CC1(C=C(C=O)NC(N)=S)COC1 | false | CCC(CC(C)C)CC1(C)CCC1 | C1COC1 | 200.263 | 52.9941 | -0.0611 | 3 | 2 | 25 | 64.35 |
COC(NC1=CSC=C1)=NCCO | COC(=NCCO)Nc1ccsc1 | false | CCCCC(CC)CC1CCCC1 | c1ccsc1 | 200.263 | 54.3385 | 1.1547 | 4 | 2 | 25 | 53.85 |
CC1C(N)C1(C)N=C1NC(C)=CS1 | Cc1csc(=NC2(C)C(C)C2N)[nH]1 | false | CC1CCC(CC2(C)C(C)C2C)C1 | c1csc(=NC2CC2)[nH]1 | 197.307 | 54.5141 | 1.02102 | 3 | 2 | 28 | 54.17 |
CCOC1ONS(=O)(=O)C=C1CC | CCOC1ONS(=O)(=O)C=C1CC | true | CCCC1CCC(C)(C)CC1CC | O=S1(=O)C=CCON1 | 207.251 | 46.9285 | 0.5075 | 4 | 1 | 26 | 64.63 |
NC1=CS(=O)(=O)CNC2CCC1C2 | NC1=CS(=O)(=O)CNC2CCC1C2 | true | CC1CC(C)(C)CCC2CCC1C2 | O=S1(=O)C=CC2CCC(C2)NC1 | 202.279 | 50.3219 | -0.0693 | 4 | 2 | 27 | 72.19 |
CCOC1=C(N)C=C(OC=NO)S1 | CCOc1sc(OC=NO)cc1N | false | CCCCC1CC(C)C(CCC)C1 | c1ccsc1 | 202.235 | 50.8069 | 1.5253 | 6 | 2 | 23 | 77.07 |
CC=C(C)N(O)C(=S)NNCC#N | CC=C(C)N(O)C(=S)NNCC#N | true | CCCCCC(C)C(C)C(C)CC | 200.267 | 52.4059 | 0.50398 | 4 | 3 | 25 | 71.32 | |
CC1C(O)C2(C=CNS2(=O)=O)C1=O | CC1C(=O)C2(C=CNS2(=O)=O)C1O | false | CC1C(C)C2(CCCC2(C)C)C1C | O=C1CCC12C=CNS2(=O)=O | 203.219 | 44.1043 | -1.2484 | 4 | 2 | 22 | 83.47 |
CNC(CC#CCO)S(=O)(=O)CO | CNC(CC#CCO)S(=O)(=O)CO | true | CCCCCC(CC)C(C)(C)CC | 207.251 | 48.3321 | -1.7177 | 5 | 3 | 26 | 86.63 | |
CC(=CCC=O)C#CC1=NSN=N1 | CC(C#Cc1nnsn1)=CCC=O | false | CCCCC(C)CCC1CCCC1 | c1nnsn1 | 193.231 | 49.02 | 0.8199 | 5 | 0 | 20 | 55.74 |
CC1C(C=O)C11NN=CCS1(=O)=O | CC1C(C=O)C12NN=CCS2(=O)=O | false | CCC1C(C)C12CCCCC2(C)C | O=S1(=O)CC=NNC12CC2 | 202.235 | 46.8635 | -0.8487 | 5 | 1 | 23 | 75.6 |
O=S1(=O)OCC2C1N1CC2(C1)C#N | N#CC12CN(C1)C1C2COS1(=O)=O | false | CCC12CC(C1)C1C2CCC1(C)C | O=S1(=O)OCC2C3CN(C3)C21 | 200.219 | 41.7688 | -0.87212 | 5 | 0 | 21 | 70.4 |
CCC1=C(SN=C1)C1CC1OC=O | CCc1cnsc1C1CC1OC=O | false | CCCC1CC1C1CCCC1CC | c1cc(C2CC2)sn1 | 197.259 | 49.787 | 1.7344 | 4 | 0 | 24 | 39.19 |
CC1=CC2=C(NCC(=C)N2C=O)S1 | C=C1CNc2sc(C)cc2N1C=O | false | CCC1C(C)CCC2CC(C)CC21 | C=C1CNc2sccc2N1 | 194.259 | 55.2287 | 1.95852 | 3 | 1 | 23 | 32.34 |
CC1C=CCN2SN=CC2=NN1C | CC1C=CCN2SN=CC2=NN1C | true | CC1CCCC2CCCC2CC1C | C1=CCN2SN=CC2=NNC1 | 196.279 | 56.589 | 1.1396 | 5 | 0 | 25 | 31.2 |
OC1C(C2OC2C1=C)S(=O)(=O)C#N | C=C1C(O)C(S(=O)(=O)C#N)C2OC12 | false | CCC(C)(C)C1C(C)C(C)C2CC21 | C=C1CCC2OC12 | 201.203 | 42.1286 | -1.05102 | 5 | 1 | 20 | 90.69 |
CS(=O)(=O)C=CC(=O)C=C(N)CO | CS(=O)(=O)C=CC(=O)C=C(N)CO | true | CCC(C)CC(C)CCC(C)(C)C | 205.235 | 48.347 | -1.0513 | 5 | 2 | 24 | 97.46 | |
CC1CNN(C)S(=O)(=O)C2(CC2)O1 | CC1CNN(C)S(=O)(=O)C2(CC2)O1 | true | CC1CCC(C)C(C)(C)C2(CC2)C1 | O=S1(=O)NNCCOC12CC2 | 206.267 | 47.1975 | -0.3386 | 4 | 1 | 27 | 58.64 |
C=C1C2C=CCC3CC(N23)S1(=O)=O | C=C1C2C=CCC3CC(N32)S1(=O)=O | false | CC1C2CCCC3CC(C32)C1(C)C | C=C1C2C=CCC3CC(N32)S1(=O)=O | 197.259 | 49.6368 | 0.6574 | 3 | 0 | 24 | 37.38 |
CCCC1(C=O)C(=C)COS1(=O)=O | C=C1COS(=O)(=O)C1(C=O)CCC | false | CCCC1(CC)C(C)CCC1(C)C | C=C1COS(=O)(=O)C1 | 204.247 | 47.7148 | 0.6404 | 4 | 0 | 25 | 60.44 |
CCCC1=CCCN1S(=O)(=O)NN | CCCC1=CCCN1S(=O)(=O)NN | true | CCCC1CCCC1C(C)(C)CC | C1=CNCC1 | 205.283 | 50.5569 | 0.0842 | 3 | 2 | 28 | 75.43 |
OC1=C(Cl)C2=C(S1)C1(O)CC(C1)N2 | Oc1sc2c(c1Cl)NC1CC2(O)C1 | false | CC1CC2C(CC3CC2(C)C3)C1C | c1cc2c(s1)C1CC(C1)N2 | 217.677 | 51.5353 | 1.8826 | 4 | 3 | 21 | 52.49 |
COC1CC2CC(C3NC23)S1(=O)=O | COC1CC2CC(C3NC23)S1(=O)=O | true | CCC1CC2CC(C3CC23)C1(C)C | O=S1(=O)CCC2CC1C1NC21 | 203.263 | 46.9405 | -0.4937 | 4 | 1 | 26 | 65.31 |
COC(=CC)C(NC(N)=S)C(C)=C | C=C(C)C(NC(N)=S)C(=CC)OC | false | CCC(CC)C(CC(C)C)C(C)C | 200.307 | 59.2891 | 1.3145 | 2 | 2 | 29 | 47.28 | |
CC(O)CC1=C(C)C(C)=C(S1)C=C | C=Cc1sc(CC(C)O)c(C)c1C | false | CCC1CC(CC(C)C)C(C)C1C | c1ccsc1 | 196.315 | 59.2688 | 2.93124 | 2 | 1 | 29 | 20.23 |
CC1N(C)CCN2C(=N)SC(N)=C12 | CC1c2c(N)sc(=N)n2CCN1C | false | CC1CCC2C(C)CC(C)C2C1C | N=c1scc2n1CCNC2 | 198.295 | 53.6211 | 0.61767 | 5 | 2 | 27 | 58.04 |
COC1=C(OC)C2=NCC=NN2S1 | COC1=C(OC)C2=NCC=NN2S1 | true | CCC1CC2CCCCC2C1CC | C1=CC2=NCC=NN2S1 | 199.235 | 51.268 | 0.81 | 6 | 0 | 22 | 46.42 |
ON1CC=NNC=CC(=O)S1(=O)=O | O=C1C=CNN=CCN(O)S1(=O)=O | false | CC1CCCCCCC(C)C1(C)C | O=C1C=CNN=CCNS1(=O)=O | 205.195 | 43.187 | -1.3633 | 6 | 2 | 20 | 99.07 |
N=C(N1CC1CC#C)C1=NC=CS1 | C#CCC1CN1C(=N)c1nccs1 | false | CCCC1CC1C(C)C1CCCC1 | N=C(c1nccs1)N1CC1 | 191.259 | 52.8867 | 1.17597 | 3 | 1 | 22 | 39.75 |
N=C1CCC(CN1)S(=O)(=O)C1CO1 | N=C1CCC(S(=O)(=O)C2CO2)CN1 | false | CC1CCC(C(C)(C)C2CC2)CC1 | N=C1CCC(S(=O)(=O)C2CO2)CN1 | 204.251 | 47.4112 | -0.51323 | 4 | 2 | 25 | 82.55 |
ON=C(C#C)N1NC2CC2S1(=O)=O | C#CC(=NO)N1NC2CC2S1(=O)=O | false | CCC(CC)C1CC2CC2C1(C)C | O=S1(=O)NNC2CC21 | 201.207 | 44.142 | -1.3018 | 5 | 2 | 20 | 82 |
CC1C(O)C2C1CNC2S(C)(=O)=O | CC1C(O)C2C1CNC2S(C)(=O)=O | true | CC1C(C)C2C1CCC2C(C)(C)C | C1CC2CNCC12 | 205.279 | 48.7853 | -0.7967 | 4 | 2 | 28 | 66.4 |
CC12CCC1(C)C(=NN2)S(O)(=O)=O | CC12CCC1(C)C(S(=O)(=O)O)=NN2 | false | CC(C)(C)C1CCC2(C)CCC12C | C1=NNC2CCC12 | 204.251 | 47.8653 | 0.3497 | 4 | 2 | 25 | 78.76 |
O=C1N=C2OC1=CNC(=S)NC=C2 | O=C1N=C2C=CNC(=S)NC=C1O2 | false | CC1CCCC2CC(C)C(CC1)C2 | O=C1N=C2C=CNC(=S)NC=C1O2 | 195.203 | 49.6194 | -0.2255 | 3 | 2 | 18 | 62.72 |
CC1COCS(=O)(=O)OC(C1)C=O | CC1COCS(=O)(=O)OC(C=O)C1 | false | CCC1CC(C)CCCC(C)(C)C1 | O=S1(=O)COCCCCO1 | 208.235 | 44.4568 | -0.0858 | 5 | 0 | 25 | 69.67 |
NCC1=CC2(COS(=O)(=O)N2)C=C1 | NCC1=CC2(C=C1)COS(=O)(=O)N2 | false | CCC1CCC2(CCC(C)(C)C2)C1 | O=S1(=O)NC2(C=CC=C2)CO1 | 202.235 | 47.0159 | -0.9553 | 4 | 2 | 23 | 81.42 |
CC1=C(N)C2=C(S1)N=CN2CC#N | Cc1sc2ncn(CC#N)c2c1N | false | CCCC1CCC2CC(C)C(C)C12 | c1nc2sccc2[nH]1 | 192.247 | 52.3724 | 1.512 | 5 | 1 | 21 | 67.63 |
N=C1NCC(CC#C)S(=O)(=O)CN1 | C#CCC1CNC(=N)NCS1(=O)=O | false | CCCC1CCC(C)CCC1(C)C | N=C1NCCS(=O)(=O)CN1 | 201.251 | 49.8899 | -1.12183 | 3 | 3 | 24 | 82.05 |
OC1=CC2=NC(CC3CN3)CN2S1 | OC1=CC2=NC(CC3CN3)CN2S1 | true | CC1CC2CC(CC3CC3)CC2C1 | C1=CC2=NC(CC3CN3)CN2S1 | 197.263 | 52.6395 | 0.4922 | 5 | 2 | 24 | 57.77 |
CCC(C)C(=O)C1CS(=O)(=O)C=C1 | CCC(C)C(=O)C1C=CS(=O)(=O)C1 | false | CCC(C)C(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 202.275 | 50.8788 | 1.1599 | 3 | 0 | 27 | 51.21 |
CNC(CNC(C)(C)C)S(N)(=O)=O | CNC(CNC(C)(C)C)S(N)(=O)=O | true | CCC(CCC(C)(C)C)C(C)(C)C | 209.315 | 53.7106 | -0.7915 | 4 | 3 | 32 | 84.22 | |
NC1CC(O)C(C=C1)C1=NSN=C1 | NC1C=CC(c2cnsn2)C(O)C1 | false | CC1CCC(C2CCCC2)C(C)C1 | C1=CC(c2cnsn2)CCC1 | 197.263 | 50.3892 | 0.2698 | 5 | 2 | 24 | 72.03 |
CC1(C)C=CC2=C1C(NN=C)=NS2 | C=NNc1nsc2c1C(C)(C)C=C2 | false | CCCC1CCC2CCC(C)(C)C12 | C1=Cc2sncc2C1 | 193.275 | 57.3457 | 2.475 | 4 | 1 | 24 | 37.28 |
NC1CC2CC3C2CC1N3C(N)=S | NC(=S)N1C2CC3C(CC2N)CC31 | false | CC(C)C1C2CC3C(CC2C)CC31 | C1CC2CC3NC1CC23 | 197.307 | 55.0068 | 0.04 | 2 | 2 | 28 | 55.28 |
C=CC1ONS(=O)(=O)N2CC12C#C | C#CC12CN1S(=O)(=O)NOC2C=C | false | CCC1CCC(C)(C)C2CC12CC | O=S1(=O)NOCC2CN21 | 200.219 | 45.3955 | -0.9918 | 3 | 1 | 21 | 58.41 |
CC1NCC11OS(=O)(=O)N(C)C=C1 | CC1NCC12C=CN(C)S(=O)(=O)O2 | false | CC1CCC2(CCC2C)CC1(C)C | O=S1(=O)NC=CC2(CNC2)O1 | 204.251 | 47.1035 | -0.5626 | 4 | 1 | 25 | 58.64 |
CCN=CNC1=C(C=CC)N=NS1 | CC=Cc1nnsc1NC=NCC | false | CCCCCC1CCCC1CCC | c1csnn1 | 196.279 | 57.2727 | 2.0313 | 4 | 1 | 25 | 50.17 |
CC1=C2C=CN(N3CCC3)C2=NS1 | Cc1snc2c1ccn2N1CCC1 | false | CC1CCC2C1CCC2C1CCC1 | c1cn(N2CCC2)c2nscc12 | 193.275 | 54.915 | 1.74792 | 4 | 0 | 24 | 21.06 |
CC(C)=CN1SC=NC1=NOC=O | CC(C)=Cn1scnc1=NOC=O | false | CCCCC1CCCC1CC(C)C | N=c1ncs[nH]1 | 199.235 | 48.437 | 0.814 | 6 | 0 | 22 | 56.48 |
O=C(C#CC#N)C1=C2NCC2=NS1 | N#CC#CC(=O)c1snc2c1NC2 | false | CCCCC(C)C1CCC2CCC21 | c1snc2c1NC2 | 189.199 | 47.1602 | 0.77828 | 5 | 1 | 16 | 65.78 |
CCC(N)C1=NSC2=C1CC(O)C2 | CCC(N)c1nsc2c1CC(O)C2 | false | CCC(C)C1CCC2CC(C)CC21 | c1nsc2c1CCC2 | 198.291 | 52.7482 | 1.0124 | 4 | 2 | 27 | 59.14 |
NC1=NSC(CCOCCO)=C1Cl | Nc1nsc(CCOCCO)c1Cl | false | CCCCCCC1CCC(C)C1C | c1cnsc1 | 222.697 | 53.1452 | 0.9301 | 5 | 2 | 24 | 68.37 |
CNC(CO)CC1=CN(O)SC1=O | CNC(CO)Cc1cn(O)sc1=O | false | CCC(CC)CC1CC(C)CC1C | O=c1cc[nH]s1 | 204.251 | 49.401 | -0.7301 | 6 | 3 | 25 | 74.49 |
OCC12CCN1N=CNC(=S)NC2 | OCC12CCN1N=CNC(=S)NC2 | true | CCC12CCC(C)CCCC1CC2 | S=C1NC=NN2CCC2CN1 | 200.267 | 53.3682 | -1.1558 | 4 | 3 | 25 | 59.89 |
CCOC(C)(C=O)C1=NSC=C1C | CCOC(C)(C=O)c1nscc1C | false | CCCC(C)(CC)C1CCCC1C | c1cnsc1 | 199.275 | 51.893 | 1.90212 | 4 | 0 | 26 | 39.19 |
CC1C(O)C(C2COC2)N1C(N)=S | CC1C(O)C(C2COC2)N1C(N)=S | true | CC(C)C1C(C)C(C)C1C1CCC1 | C1CC(C2COC2)N1 | 202.279 | 52.1902 | -0.69 | 3 | 2 | 27 | 58.72 |
CN1C2=NSC=C2C=C(O)C1(C)C | CN1c2nscc2C=C(O)C1(C)C | false | CC1CC2CCCC2C(C)C1(C)C | C1=Cc2csnc2NC1 | 196.275 | 55.2018 | 2.2704 | 4 | 1 | 25 | 36.36 |
OCCC1=CC(O)S(=O)(=O)CCO1 | O=S1(=O)CCOC(CCO)=CC1O | false | CCCC1CCCC(C)(C)C(C)C1 | O=S1(=O)CC=COCC1 | 208.235 | 45.5314 | -0.9839 | 5 | 2 | 25 | 83.83 |
CCC(C=O)C(=C)C1=CC(Cl)=CN1 | C=C(c1cc(Cl)c[nH]1)C(C=O)CC | false | CCC(CC)C(C)C1CCC(C)C1 | c1cc[nH]c1 | 197.665 | 54.6817 | 2.9064 | 1 | 1 | 25 | 32.86 |
O=S1(=O)NOC23CC4CC4NC2C13 | O=S1(=O)NOC23CC4CC4NC2C31 | false | CC1(C)CCC23CC4CC4CC2C13 | O=S1(=O)NOC23CC4CC4NC2C31 | 202.235 | 43.0952 | -1.2776 | 4 | 2 | 23 | 67.43 |
COC1CN(NC(C)C)S(=O)(=O)C1 | COC1CN(NC(C)C)S(=O)(=O)C1 | true | CCC1CC(CC(C)C)C(C)(C)C1 | O=S1(=O)CCCN1 | 208.283 | 49.5615 | -0.4402 | 4 | 1 | 29 | 58.64 |
CCS(=O)(=O)CCC(C)=CCC=C | C=CCC=C(C)CCS(=O)(=O)CC | false | CCCCC(C)CCC(C)(C)CC | 202.319 | 57.5158 | 2.3336 | 2 | 0 | 31 | 34.14 | |
CC1=CCC(=O)CCCCS1(=O)=O | CC1=CCC(=O)CCCCS1(=O)=O | true | CC1CCCCC(C)(C)C(C)CC1 | O=C1CC=CS(=O)(=O)CCCC1 | 202.275 | 51.0188 | 1.4481 | 3 | 0 | 27 | 51.21 |
N=C1SC=C2COC3CCN=C3N12 | N=c1scc2n1C1=NCCC1OC2 | false | CC1CCC2CCC3CCCC3C12 | N=c1scc2n1C1=NCCC1OC2 | 195.247 | 49.0577 | 0.57817 | 5 | 1 | 22 | 50.37 |
CN(C)NC(=O)S(=O)(=O)NC1CC1 | CN(C)NC(=O)S(=O)(=O)NC1CC1 | true | CC(C)CC(C)C(C)(C)CC1CC1 | C1CC1 | 207.255 | 47.2962 | -0.7456 | 4 | 2 | 26 | 78.51 |
CC(C)C1=C(Cl)C(N)=C(O1)C(C)=C | C=C(C)c1oc(C(C)C)c(Cl)c1N | false | CC(C)C1CC(C(C)C)C(C)C1C | c1ccoc1 | 199.681 | 56.9274 | 3.6717 | 2 | 1 | 27 | 39.16 |
CCN1OC(=O)SC1=NNCC#C | C#CCNN=c1sc(=O)on1CC | false | CCCCCC1CC(C)CC1CC | N=c1[nH]oc(=O)s1 | 199.235 | 48.9177 | -0.4388 | 6 | 1 | 22 | 59.53 |
CCC=CC=NNS(=O)(=O)C#CC | CC#CS(=O)(=O)NN=CC=CCC | false | CCCCCCCC(C)(C)CCC | 200.263 | 53.4285 | 0.8386 | 3 | 1 | 25 | 58.53 | |
NN1C2CC(N3CC3CC2)S1(=O)=O | NN1C2CCC3CN3C(C2)S1(=O)=O | false | CC1C2CCC3CC3C(C2)C1(C)C | O=S1(=O)NC2CCC3CN3C1C2 | 203.267 | 46.8672 | -0.9317 | 4 | 1 | 26 | 66.41 |
O=S1(=O)CC2CC2C2CC2C=NO1 | O=S1(=O)CC2CC2C2CC2C=NO1 | true | CC1(C)CCCC2CC2C2CC2C1 | O=S1(=O)CC2CC2C2CC2C=NO1 | 201.247 | 46.5578 | 0.6044 | 4 | 0 | 24 | 55.73 |
CCC#CC1=CC2C(C1)NS2(=O)=O | CCC#CC1=CC2C(C1)NS2(=O)=O | true | CCCCC1CC2CC(C)(C)C2C1 | O=S1(=O)NC2CC=CC21 | 197.259 | 50.3985 | 0.4001 | 2 | 1 | 24 | 46.17 |
COC(=C(C)O)C1=C(C)C(Cl)=CO1 | COC(=C(C)O)c1occ(Cl)c1C | false | CCC(C(C)C)C1CCC(C)C1C | c1ccoc1 | 202.637 | 50.6868 | 3.13432 | 3 | 1 | 24 | 42.6 |
CCC(OS(=O)(=O)NCC#N)C=C | C=CC(CC)OS(=O)(=O)NCC#N | false | CCCCC(C)(C)CC(CC)CC | 204.251 | 47.8965 | 0.32558 | 4 | 1 | 25 | 79.19 | |
CC#CC=CC1=CSC(N1)=NC=N | CC#CC=Cc1csc(=NC=N)[nH]1 | false | CCCCCC1CCC(CCC)C1 | N=c1[nH]ccs1 | 191.259 | 55.5004 | 1.62047 | 2 | 2 | 22 | 52 |
COC1CCC2=C1CNN2C(N)=S | COC1CCC2=C1CNN2C(N)=S | true | CCC1CCC2C(C(C)C)CCC12 | C1CC2=C(C1)NNC2 | 199.279 | 53.6841 | 0.1131 | 3 | 2 | 26 | 50.52 |
NC1=C(Cl)C=COC1=NOC1CC1 | Nc1c(Cl)ccoc1=NOC1CC1 | false | CC1CCCC(CCC2CC2)C1C | c1ccc(=NOC2CC2)oc1 | 200.625 | 47.8004 | 1.5099 | 4 | 1 | 22 | 60.75 |
CCC=COC1CCC1S(O)(=O)=O | CCC=COC1CCC1S(=O)(=O)O | false | CCCCCC1CCC1C(C)(C)C | C1CCC1 | 206.263 | 48.8746 | 1.3455 | 3 | 1 | 27 | 63.6 |
NC(=S)NCC1CC2(O)C=NOC12 | NC(=S)NCC1CC2(O)C=NOC12 | true | CC(C)CCC1CC2(C)CCCC12 | C1=NOC2CCC12 | 201.251 | 51.2099 | -1.0448 | 4 | 3 | 24 | 79.87 |
NC1(CC2=CSC=C12)C(CO)C#C | C#CC(CO)C1(N)Cc2cscc21 | false | CCC(CC)C1(C)CC2CCCC21 | c1scc2c1CC2 | 193.271 | 53.2972 | 0.6999 | 3 | 2 | 24 | 46.25 |
CC(O)C1(C)COS(=O)(=O)C1C=O | CC(O)C1(C)COS(=O)(=O)C1C=O | true | CCC1C(C)(C)CCC1(C)C(C)C | O=S1(=O)CCCO1 | 208.235 | 44.5116 | -0.699 | 5 | 1 | 25 | 80.67 |
CC=CN1C2=C(CNC1=O)C=CS2 | CC=CN1C(=O)NCc2ccsc21 | false | CCCC1C(C)CCC2CCCC21 | O=C1NCc2ccsc2N1 | 194.259 | 53.8477 | 2.3113 | 2 | 1 | 23 | 32.34 |
COCC1(C)OC1C1=CNC(=N)S1 | COCC1(C)OC1c1c[nH]c(=N)s1 | false | CCCC1(C)CC1C1CCC(C)C1 | N=c1[nH]cc(C2CO2)s1 | 200.263 | 48.6314 | 1.03207 | 4 | 2 | 25 | 61.4 |
OC1CC(COC=CS1(=O)=O)C#C | C#CC1COC=CS(=O)(=O)C(O)C1 | false | CCC1CCCCC(C)(C)C(C)C1 | O=S1(=O)C=COCCCC1 | 202.231 | 46.9586 | -0.1395 | 4 | 1 | 23 | 63.6 |
CC(=O)C1CC1CCC1=CSN=N1 | CC(=O)C1CC1CCc1csnn1 | false | CC(C)C1CC1CCC1CCCC1 | c1snnc1CCC1CC1 | 196.275 | 50.508 | 1.6958 | 4 | 0 | 25 | 42.85 |
O=S(=O)(CC1=C2OCC2=NO1)C#C | C#CS(=O)(=O)Cc1onc2c1OC2 | false | CCC(C)(C)CC1CCC2CCC21 | c1onc2c1OC2 | 199.187 | 42.2918 | 0.0725 | 5 | 0 | 18 | 69.4 |
COC1(C)C2(O)CC(C2O)S1(=O)=O | COC1(C)C2(O)CC(C2O)S1(=O)=O | true | CCC1(C)C(C)(C)C2CC1(C)C2C | O=S1(=O)CC2CC1C2 | 208.235 | 43.6954 | -1.3583 | 5 | 2 | 25 | 83.83 |
CCC1(C)NC(=S)NOC(C)C1O | CCC1(C)NC(=S)NOC(C)C1O | true | CCC1(C)CC(C)CCC(C)C1C | S=C1NCCCON1 | 204.295 | 54.1192 | 0.3138 | 3 | 3 | 29 | 53.52 |
O=S1(=O)CNC(CN1)C1CC=CC1 | O=S1(=O)CNC(C2CC=CC2)CN1 | false | CC1(C)CCC(C2CCCC2)CC1 | O=S1(=O)CNC(C2CC=CC2)CN1 | 202.279 | 50.5772 | -0.1987 | 3 | 2 | 27 | 58.2 |
NC(=S)N(OCC#C)C1=NCCO1 | C#CCON(C(N)=S)C1=NCCO1 | false | CCCCC(C(C)C)C1CCCC1 | C1=NCCO1 | 199.235 | 51.6634 | -0.517 | 4 | 1 | 22 | 60.08 |
CC=CN1CCC2=CSN=C2C1=O | CC=CN1CCc2csnc2C1=O | false | CCCC1CCC2CCCC2C1C | O=C1NCCc2csnc21 | 194.259 | 51.6685 | 1.675 | 3 | 0 | 23 | 33.2 |
OC1=C(C#N)C2=C(S1)C=COCC2 | N#Cc1c(O)sc2c1CCOC=C2 | false | CCC1C(C)CC2CCCCCC21 | C1=Cc2sccc2CCO1 | 193.227 | 49.3888 | 1.86878 | 4 | 1 | 20 | 53.25 |
OC1=C2CCCNNC=CC(S2)=C1 | Oc1cc2sc1CCCNNC=C2 | false | CC1CC2CCCCCCCC1C2 | C1=Cc2ccc(s2)CCCNN1 | 196.275 | 54.4772 | 1.4648 | 4 | 3 | 25 | 44.29 |
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