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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1NN=C2SC=C(S2)C#CCO1 | O=C1NN=C2SC=C(C#CCO1)S2 | false | CC1CCCCC2CCC(CC1)C2 | O=C1NN=C2SC=C(C#CCO1)S2 | 212.255 | 52.9597 | 1.322 | 5 | 1 | 17 | 50.69 |
O=C1NC(=NS1)C1=CC=CCCO1 | O=c1[nH]c(C2=CC=CCCO2)ns1 | false | CC1CCC(C2CCCCCC2)C1 | O=c1[nH]c(C2=CC=CCCO2)ns1 | 196.231 | 50.4207 | 1.1488 | 4 | 1 | 21 | 54.98 |
ClC1=C(OC(=C)C(=O)C=C)SC=C1 | C=CC(=O)C(=C)Oc1sccc1Cl | false | CCC(C)C(C)CC1CCCC1C | c1ccsc1 | 214.673 | 54.301 | 3.0491 | 3 | 0 | 20 | 26.3 |
CS(=O)(=O)C#CC1=C(Cl)C=C(N)S1 | CS(=O)(=O)C#Cc1sc(N)cc1Cl | false | CC1CC(C)C(CCC(C)(C)C)C1 | c1ccsc1 | 235.717 | 55.4632 | 1.3373 | 4 | 1 | 19 | 60.16 |
ONC(=S)NC(=O)C12CCCC1N2 | O=C(NC(=S)NO)C12CCCC1N2 | false | CCC(C)CC(C)C12CCCC1C2 | C1CC2NC2C1 | 201.251 | 49.1686 | -0.7392 | 4 | 4 | 24 | 83.3 |
NC1=NC=C2COC3=C(SC=C3)N12 | Nc1ncc2n1-c1sccc1OC2 | false | CC1CCC2CCC3CCCC3C12 | c1cc2c(s1)-n1cncc1CO2 | 193.231 | 50.1854 | 1.4084 | 5 | 1 | 20 | 53.07 |
CC1=CC(C)(C)NCC(=C)S1(=O)=O | C=C1CNC(C)(C)C=C(C)S1(=O)=O | false | CC1CCC(C)(C)CC(C)C1(C)C | C=C1CNCC=CS1(=O)=O | 201.291 | 53.8985 | 1.2005 | 3 | 1 | 28 | 46.17 |
CC(N)C(CN)=NN1SC=CC1=O | CC(N)C(CN)=Nn1sccc1=O | false | CCC(CC1CCCC1C)C(C)C | O=c1ccs[nH]1 | 200.267 | 54.1158 | -0.5802 | 6 | 2 | 25 | 86.4 |
CCNC1C2=NSN=C2CC11CC1 | CCNC1c2nsnc2CC12CC2 | false | CCCC1C2CCCC2CC12CC2 | C1CC12Cc1nsnc1C2 | 195.291 | 51.6977 | 1.525 | 4 | 1 | 26 | 37.81 |
CC(=O)C1=CSC=C1NCC(N)=N | CC(=O)c1cscc1NCC(=N)N | false | CC(C)CCC1CCCC1C(C)C | c1ccsc1 | 197.263 | 54.7273 | 1.29857 | 4 | 3 | 24 | 78.97 |
CC1NC(=O)C1C1=COS(=O)(=O)C1 | CC1NC(=O)C1C1=COS(=O)(=O)C1 | true | CC1CC(C)C1C1CCC(C)(C)C1 | O=C1NCC1C1=COS(=O)(=O)C1 | 203.219 | 44.0495 | -0.6352 | 4 | 1 | 22 | 72.47 |
CCOC1CC(C)(C1)C1=CN=NS1 | CCOC1CC(C)(c2cnns2)C1 | false | CCCC1CC(C)(C2CCCC2)C1 | c1nnsc1C1CCC1 | 198.291 | 51.909 | 1.9947 | 4 | 0 | 27 | 35.01 |
CC1N2C(=S)N3CC3CC12CC#N | CC1N2C(=S)N3CC3CC12CC#N | true | CCCC12CC3CC3C(C)C1C2C | S=C1N2CC2CC2CN12 | 193.275 | 51.971 | 0.71578 | 2 | 0 | 24 | 29.81 |
CCC1=CCN=C2C=CS(=O)(=O)N12 | CCC1=CCN=C2C=CS(=O)(=O)N12 | true | CCC1CCCC2CCC(C)(C)C12 | O=S1(=O)C=CC2=NCC=CN21 | 198.247 | 50.5748 | 0.8515 | 3 | 0 | 23 | 49.74 |
COC1=CC2=C(S1)C1NCC1CO2 | COc1cc2c(s1)C1NCC1CO2 | false | CCC1CC2CCC3CCC3C2C1 | c1cc2c(s1)C1NCC1CO2 | 197.259 | 50.5997 | 1.4096 | 4 | 1 | 24 | 30.49 |
CS(=O)(=O)C1OC1C=C1CON=C1 | CS(=O)(=O)C1OC1C=C1C=NOC1 | false | CC(C)(C)C1CC1CC1CCCC1 | C1=NOCC1=CC1CO1 | 203.219 | 46.0318 | -0.3017 | 5 | 0 | 22 | 68.26 |
CCN=C1NC2=C(CNC(C)C2)S1 | CCN=c1[nH]c2c(s1)CNC(C)C2 | false | CCCC1CC2CCC(C)CC2C1 | N=c1[nH]c2c(s1)CNCC2 | 197.307 | 54.7794 | 1.031 | 3 | 2 | 28 | 40.18 |
CN(C)N=C1SNC2=C1CC1OC21 | CN(C)N=c1s[nH]c2c1CC1OC21 | false | CC(C)CC1CCC2C1CC1CC12 | N=c1s[nH]c2c1CC1OC21 | 197.263 | 49.2377 | 0.4495 | 4 | 1 | 24 | 43.92 |
CC1=C(NN=N1)C1=CSC(N)=C1C | Cc1nn[nH]c1-c1csc(N)c1C | false | CC1CCC(C2CCCC2C)C1C | c1cc(-c2cnn[nH]2)cs1 | 194.263 | 53.5821 | 1.73224 | 4 | 2 | 23 | 67.59 |
N=C1NCS(=O)(=O)OCC1CC#N | N#CCC1COS(=O)(=O)CNC1=N | false | CCCC1CCC(C)(C)CCC1C | N=C1CCOS(=O)(=O)CN1 | 203.223 | 44.3212 | -0.59935 | 5 | 2 | 22 | 103.04 |
C=CC1OC(CCS1(=O)=O)=CC#C | C#CC=C1CCS(=O)(=O)C(C=C)O1 | false | CCCC1CCC(C)(C)C(CC)C1 | C=C1CCS(=O)(=O)CO1 | 198.243 | 50.3898 | 0.8507 | 3 | 0 | 23 | 43.37 |
CCC1=C2C(NCC(=O)C2=C)=NS1 | C=C1C(=O)CNc2nsc(CC)c21 | false | CCC1CCC2CCC(C)C(C)C12 | C=C1C(=O)CNc2nscc21 | 194.259 | 54.0227 | 1.7133 | 4 | 1 | 23 | 41.99 |
OCC1=C2COS(=O)(=O)C=C2OC1 | O=S1(=O)C=C2OCC(CO)=C2CO1 | false | CCC1CCC2CC(C)(C)CCC12 | O=S1(=O)C=C2OCC=C2CO1 | 204.203 | 43.0186 | -0.4931 | 5 | 1 | 21 | 72.83 |
CCC1=CC2N(O)S(=O)(=O)C2(N)C1 | CCC1=CC2N(O)S(=O)(=O)C2(N)C1 | true | CCC1CC2C(C)C(C)(C)C2(C)C1 | O=S1(=O)NC2C=CCC21 | 204.251 | 46.2427 | -0.2153 | 4 | 2 | 25 | 83.63 |
CC1(CN2SC(N)=CC2=N1)C(O)=O | CC1(C(=O)O)CN2SC(N)=CC2=N1 | false | CC1CC2CC(C)(C(C)C)CC2C1 | C1=CC2=NCCN2S1 | 199.235 | 50.0432 | 0.0057 | 5 | 2 | 22 | 78.92 |
CCCC=CC1=CSC2=C1OC=N2 | CCCC=Cc1csc2ncoc12 | false | CCCCCC1CCC2CCCC12 | c1nc2sccc2o1 | 193.271 | 55.828 | 3.7026 | 3 | 0 | 24 | 26.03 |
NC1C2N(CC#C)C1C1=C2SN=N1 | C#CCN1C2c3nnsc3C1C2N | false | CCCC1C2C(C)C1C1CCCC12 | C1C2NC1c1snnc12 | 192.247 | 48.9054 | -0.09 | 5 | 1 | 21 | 55.04 |
NCC1=CSC=C1C1C=CCC1N | NCc1cscc1C1C=CCC1N | false | CCC1CCCC1C1CCCC1C | C1=CC(c2ccsc2)CC1 | 194.303 | 56.6838 | 1.5776 | 3 | 2 | 27 | 52.04 |
CC(O)C12CC(C)(CCN1)S2(=O)=O | CC(O)C12CC(C)(CCN1)S2(=O)=O | true | CC(C)C12CCCC(C)(C1)C2(C)C | O=S1(=O)C2CCNC1C2 | 205.279 | 48.9733 | -0.366 | 4 | 2 | 28 | 66.4 |
CC(C)NC1=C(C=CS1)C(O)CO | CC(C)Nc1sccc1C(O)CO | false | CCC(C)C1CCCC1CC(C)C | c1ccsc1 | 201.291 | 55.1233 | 1.5941 | 4 | 3 | 28 | 52.49 |
CCOC(=CNN=C)C1=CSC=C1 | C=NNC=C(OCC)c1ccsc1 | false | CCCCC(CCC)C1CCCC1 | c1ccsc1 | 196.275 | 56.6067 | 2.2882 | 4 | 1 | 25 | 33.62 |
NC(=N)C1(CS(=O)(=O)CO1)C1CO1 | N=C(N)C1(C2CO2)CS(=O)(=O)CO1 | false | CC(C)C1(C2CC2)CCC(C)(C)C1 | O=S1(=O)COC(C2CO2)C1 | 206.223 | 44.1239 | -1.53753 | 5 | 2 | 23 | 105.77 |
CNC(=S)N1C=CC(=NN=C1)C#C | C#CC1=NN=CN(C(=S)NC)C=C1 | false | CCC1CCCC(C(C)CC)CC1 | C1=CNC=NN=C1 | 192.247 | 57.3967 | 0.3375 | 3 | 1 | 21 | 39.99 |
CC#CC1(C)CCC(C=O)S1(=O)=O | CC#CC1(C)CCC(C=O)S1(=O)=O | true | CCCC1(C)CCC(CC)C1(C)C | O=S1(=O)CCCC1 | 200.259 | 49.8608 | 0.5445 | 3 | 0 | 25 | 51.21 |
OC=C1N2C(=N)CCC2=CS1(=O)=O | N=C1CCC2=CS(=O)(=O)C(=CO)N12 | false | CCC1C2C(C)CCC2CC1(C)C | C=C1N2C(=N)CCC2=CS1(=O)=O | 200.219 | 46.5143 | 0.68617 | 4 | 2 | 21 | 81.46 |
CC(OCC(=O)CS(N)(=O)=O)C=C | C=CC(C)OCC(=O)CS(N)(=O)=O | false | CCC(C)CCC(C)CC(C)(C)C | 207.251 | 48.5922 | -0.5649 | 4 | 1 | 26 | 86.46 | |
ON1C=NC=C1S(=O)(=O)NCC#N | N#CCNS(=O)(=O)c1cncn1O | false | CCCCC(C)(C)C1CCCC1C | c1c[nH]cn1 | 202.195 | 40.213 | -1.07772 | 6 | 2 | 19 | 108.01 |
CCN1C(CS1(=O)=O)C1CC(=O)O1 | CCN1C(C2CC(=O)O2)CS1(=O)=O | false | CCC1C(C2CC(C)C2)CC1(C)C | O=C1CC(C2CS(=O)(=O)N2)O1 | 205.235 | 44.4518 | -0.6642 | 4 | 0 | 24 | 63.68 |
C=CC(=O)CNC1=NSC(=N1)C#N | C=CC(=O)CNc1nsc(C#N)n1 | false | CCC(C)CCC1CCC(CC)C1 | c1ncsn1 | 194.219 | 48.3177 | 0.57678 | 6 | 1 | 19 | 78.67 |
NC1CN=C2SNC3=C2C1COC3 | NC1CN=C2SNC3=C2C1COC3 | true | CC1CCC2CCC3CCCC1C32 | C1CC2COCC3=C2C(=N1)SN3 | 197.263 | 52.3391 | -0.1223 | 5 | 2 | 24 | 59.64 |
CC12CCC1(OC1=NSN=C21)C#N | CC12CCC1(C#N)Oc1nsnc12 | false | CCC12CCC1(C)C1CCCC1C2 | C1CC2c3nsnc3OC12 | 193.231 | 45.467 | 1.24438 | 5 | 0 | 20 | 58.8 |
CC1=CSC2=C1OCC1=C2CON1 | Cc1csc2c1OCC1=C2CON1 | false | CC1CCC2C1CCC1CCCC12 | c1cc2c(s1)C1=C(CO2)NOC1 | 195.243 | 50.5587 | 1.69482 | 4 | 1 | 22 | 30.49 |
ClC1=CNN2C1=NOC(C=C)C2=C | C=CC1ON=C2C(Cl)=CNN2C1=C | false | CCC1CCC2C(C)CCC2C1C | C=C1CON=C2C=CNN12 | 197.625 | 50.5557 | 1.2988 | 4 | 1 | 21 | 36.86 |
CC1CC(CC2(C)CNS2(=O)=O)N1 | CC1CC(CC2(C)CNS2(=O)=O)N1 | true | CC1CC(CC2(C)CCC2(C)C)C1 | O=S1(=O)NCC1CC1CCN1 | 204.295 | 50.9472 | -0.1814 | 3 | 2 | 29 | 58.2 |
NC1C(=CCC=C)C(=N)NS1(=O)=O | C=CCC=C1C(=N)NS(=O)(=O)C1N | false | CCCCC1C(C)CC(C)(C)C1C | C=C1CS(=O)(=O)NC1=N | 201.251 | 50.6546 | -0.31603 | 4 | 3 | 24 | 96.04 |
CC(CCC#N)N1C=CC(Cl)=C1O | CC(CCC#N)n1ccc(Cl)c1O | false | CCCCC(C)C1CCC(C)C1C | c1cc[nH]c1 | 198.653 | 50.6648 | 2.71188 | 3 | 1 | 24 | 48.95 |
CNC1CC2C(C1)S(=O)(=O)CC2=O | CNC1CC2C(=O)CS(=O)(=O)C2C1 | false | CCC1CC2C(C)CC(C)(C)C2C1 | O=C1CS(=O)(=O)C2CCCC12 | 203.263 | 48.1535 | -0.6495 | 4 | 1 | 26 | 63.24 |
CN(O)C(=S)N(C)C1CC1C(C)=O | CC(=O)C1CC1N(C)C(=S)N(C)O | false | CC(C)C(C)C(C)C1CC1C(C)C | C1CC1 | 202.279 | 52.4865 | 0.5016 | 3 | 1 | 27 | 43.78 |
CC(COC(=C)C=O)C1=CSC=N1 | C=C(C=O)OCC(C)c1cscn1 | false | CCC(C)CCC(C)C1CCCC1 | c1cscn1 | 197.259 | 51.685 | 1.9758 | 4 | 0 | 24 | 39.19 |
NC1=C2C3ON=CN(O)C3C2=CS1 | Nc1scc2c1C1ON=CN(O)C21 | false | CC1CCCC2C1C1CCC(C)C21 | C1=NOC2c3cscc3C2N1 | 197.219 | 47.4159 | 1.0908 | 6 | 2 | 20 | 71.08 |
CCC1CC2CC1(N)C1=C2SN=N1 | CCC1CC2CC1(N)c1nnsc12 | false | CCC1CC2CC1(C)C1CCCC21 | C1CC2CC1c1nnsc12 | 195.291 | 51.5304 | 1.6093 | 4 | 1 | 26 | 51.8 |
O=CC(C1CCCC1)C1=NSC=N1 | O=CC(c1ncsn1)C1CCCC1 | false | CCC(C1CCCC1)C1CCCC1 | c1nc(CC2CCCC2)ns1 | 196.275 | 50.672 | 2.0108 | 4 | 0 | 25 | 42.85 |
CC1CC(C)=C2CCN(C12)C(N)=S | CC1=C2CCN(C(N)=S)C2C(C)C1 | false | CC(C)C1CCC2C(C)CC(C)C12 | C1=C2CCNC2CC1 | 196.319 | 58.3774 | 1.6606 | 1 | 1 | 29 | 29.26 |
OC1=C(CC(=O)CCC=C)SC=N1 | C=CCCC(=O)Cc1scnc1O | false | CCCCC(C)CC1CCCC1C | c1cscn1 | 197.259 | 51.9208 | 1.9265 | 4 | 1 | 24 | 50.19 |
CC1CNC(=S)NN=C2NCC1O2 | CC1CNC(=S)NN=C2NCC1O2 | true | CC1CCC2CCC(C2)C(C)CC1 | S=C1NCCC2CNC(=NN1)O2 | 200.267 | 53.2111 | -0.6404 | 4 | 3 | 25 | 57.68 |
NCC(C#C)N1CC(C1)NC(N)=S | C#CC(CN)N1CC(NC(N)=S)C1 | false | CCC(CC)C1CC(CC(C)C)C1 | C1CNC1 | 198.295 | 56.9575 | -1.5357 | 3 | 3 | 27 | 67.31 |
C=NNC(=S)N1C2CC=CC12C=O | C=NNC(=S)N1C2CC=CC21C=O | false | CCCC(C)C1C2CCCC21CC | C1=CC2NC2C1 | 195.247 | 53.4617 | 0.0583 | 3 | 1 | 22 | 44.47 |
CCNS(=O)(=O)C=CC(C=O)C#C | C#CC(C=O)C=CS(=O)(=O)NCC | false | CCCC(C)(C)CCC(CC)CC | 201.247 | 50.1235 | -0.1123 | 3 | 1 | 24 | 63.24 | |
C1N=CNC1C1=CC2=C(C1)N=NS2 | C1=NCC(C2=Cc3snnc3C2)N1 | false | C1CCC(C2CC3CCCC3C2)C1 | C1=NCC(C2=Cc3snnc3C2)N1 | 192.247 | 51.8727 | 0.4777 | 5 | 1 | 21 | 50.17 |
CNC1(COC1)C1=NN(C)C=C1Cl | CNC1(c2nn(C)cc2Cl)COC1 | false | CCC1(C2CC(C)CC2C)CCC1 | c1cc(C2COC2)n[nH]1 | 201.657 | 49.7747 | 0.5184 | 4 | 1 | 25 | 39.08 |
CC1C=COC1C1CNS(=O)(=O)O1 | CC1C=COC1C1CNS(=O)(=O)O1 | true | CC1CCCC1C1CCC(C)(C)C1 | O=S1(=O)NCC(C2CC=CO2)O1 | 205.235 | 44.9725 | -0.2318 | 4 | 1 | 24 | 64.63 |
CC(C)N1C(C)=NC2=C1NC(=N)S2 | Cc1nc2sc(=N)[nH]c2n1C(C)C | false | CC1CC2CC(C)C(C(C)C)C2C1 | N=c1[nH]c2[nH]cnc2s1 | 196.279 | 52.9374 | 1.79469 | 4 | 2 | 25 | 57.46 |
CONC(=O)CC#CC1=CC=CS1 | CONC(=O)CC#Cc1cccs1 | false | CCCC(C)CCCC1CCCC1 | c1ccsc1 | 195.243 | 50.9657 | 1.1673 | 3 | 1 | 22 | 38.33 |
CC12CNCC=C1OC1=CSN=C21 | CC12CNCC=C1Oc1csnc12 | false | CC12CCCCC1CC1CCCC12 | C1=C2Oc3csnc3C2CNC1 | 194.259 | 51.0467 | 1.2803 | 4 | 1 | 23 | 34.15 |
NS(=O)(=O)C1=CN(CC=C1)C1CC1 | NS(=O)(=O)C1=CN(C2CC2)CC=C1 | false | CC(C)(C)C1CCCC(C2CC2)C1 | C1=CCN(C2CC2)C=C1 | 200.263 | 50.0582 | 0.1505 | 3 | 1 | 25 | 63.4 |
CN1CC2=NSC=C2C(O)C1(C)C | CN1Cc2nscc2C(O)C1(C)C | false | CC1CC2CCCC2C(C)C1(C)C | c1snc2c1CCNC2 | 198.291 | 52.6198 | 1.4005 | 4 | 1 | 27 | 36.36 |
ON1C(=N)SC2=C1N=C(CC=C)S2 | C=CCc1nc2c(s1)sc(=N)n2O | false | CCCC1CC2CC(C)C(C)C2C1 | N=c1[nH]c2ncsc2s1 | 213.287 | 52.4272 | 1.60457 | 6 | 2 | 20 | 61.9 |
COCC=CC1CC1ONC(N)=S | COCC=CC1CC1ONC(N)=S | true | CCCCCC1CC1CCC(C)C | C1CC1 | 202.279 | 53.9171 | 0.3423 | 3 | 2 | 27 | 56.51 |
CC(=C)C(C)=CC1=C(CN)SC=N1 | C=C(C)C(C)=Cc1ncsc1CN | false | CCC1CCCC1CC(C)C(C)C | c1cscn1 | 194.303 | 58.4704 | 2.5812 | 3 | 1 | 27 | 38.91 |
ONC(=S)N1CCOCC2(CC2)O1 | ONC(=S)N1CCOCC2(CC2)O1 | true | CCC(C)C1CCCCC2(CC2)C1 | C1COCC2(CC2)ON1 | 204.251 | 48.0952 | 0.0465 | 4 | 2 | 25 | 53.96 |
CC(=N)NC(=O)CS(=O)(=O)OC=C | C=COS(=O)(=O)CC(=O)NC(C)=N | false | CCCC(C)(C)CC(C)CC(C)C | 206.223 | 46.6122 | -0.41033 | 5 | 2 | 23 | 96.32 | |
CC(OC1=CC=CS1)C#CCC=O | CC(C#CCC=O)Oc1cccs1 | false | CCCCCC(C)CC1CCCC1 | c1ccsc1 | 194.255 | 52.866 | 2.1078 | 3 | 0 | 23 | 26.3 |
O=S1(=O)NC(CC#C)C2CCOC12 | C#CCC1NS(=O)(=O)C2OCCC12 | false | CCCC1CC(C)(C)C2CCCC12 | O=S1(=O)NCC2CCOC21 | 201.247 | 47.1405 | -0.3261 | 3 | 1 | 24 | 55.4 |
CC1=CCN2N1C=NOCS2(=O)=O | CC1=CCN2N1C=NOCS2(=O)=O | true | CC1CCC2C1CCCCC2(C)C | O=S1(=O)CON=CN2C=CCN21 | 203.223 | 45.6658 | -0.3164 | 5 | 0 | 22 | 62.21 |
CC(C)C(=O)NC(=S)N(C)C(N)=O | CC(C)C(=O)NC(=S)N(C)C(N)=O | true | CC(C)C(C)CC(C)C(C)C(C)C | 203.267 | 52.9251 | 0.054 | 3 | 2 | 26 | 75.43 | |
CCC1CC(O)CS(=O)(=O)C1OC | CCC1CC(O)CS(=O)(=O)C1OC | true | CCC1CC(C)CC(C)(C)C1CC | O=S1(=O)CCCCC1 | 208.279 | 48.9886 | 0.1645 | 4 | 1 | 29 | 63.6 |
C=CC1=C(SC(C=O)=C1C#N)C#N | C=Cc1c(C#N)sc(C=O)c1C#N | false | CCC1CC(CC)C(CC)C1CC | c1ccsc1 | 188.211 | 49.2275 | 1.94696 | 4 | 0 | 17 | 64.65 |
CN(C)CCC(C=O)S(=O)(=O)NO | CN(C)CCC(C=O)S(=O)(=O)NO | true | CCC(CCC(C)C)C(C)(C)CC | 210.255 | 46.865 | -1.1858 | 5 | 2 | 27 | 86.71 | |
CCOCCC=CS(=O)(=O)C(C)O | CCOCCC=CS(=O)(=O)C(C)O | true | CCCCCCCC(C)(C)C(C)C | 208.279 | 50.8506 | 0.6798 | 4 | 1 | 29 | 63.6 | |
COC(OC1=C(N=CS1)C#C)C#N | C#Cc1ncsc1OC(C#N)OC | false | CCC(CC)CC1CCCC1CC | c1cscn1 | 194.215 | 47.087 | 0.99928 | 5 | 0 | 19 | 55.14 |
OCCC1C2C1C1=C(Cl)C(Cl)=C2N1 | OCCC1C2c3[nH]c(c(Cl)c3Cl)C12 | false | CCCC1C2C3CC(C(C)C3C)C12 | c1cc2[nH]c1C1CC21 | 218.083 | 51.4875 | 2.5145 | 1 | 2 | 22 | 36.02 |
ClC1=CNC2=C1C=CC2=CN1CC1 | Clc1c[nH]c2c1C=CC2=CN1CC1 | false | CC1CCC2C(CC3CC3)CCC12 | C1=Cc2cc[nH]c2C1=CN1CC1 | 192.649 | 54.3867 | 2.3514 | 1 | 1 | 22 | 18.8 |
CC=COC1=C(O)N(SC1=O)C=N | CC=COc1c(O)n(C=N)sc1=O | false | CCCCC1C(C)CC(CC)C1C | O=c1cc[nH]s1 | 200.219 | 49.8675 | 0.98297 | 6 | 2 | 21 | 75.31 |
NC(=S)NC12CC(OC1=C)C1OC21 | C=C1OC2CC1(NC(N)=S)C1OC21 | false | CC(C)CC12CC(CC1C)C1CC12 | C=C1OC2CC1C1OC21 | 198.247 | 49.9431 | -0.358 | 3 | 2 | 23 | 59.81 |
CS(=O)(=O)C(=O)CC#CCC(O)=O | CS(=O)(=O)C(=O)CC#CCC(=O)O | false | CC(C)CCCCC(C)C(C)(C)C | 204.203 | 44.4966 | -0.5742 | 4 | 1 | 21 | 88.51 | |
CN(CS(C)(=O)=O)C1(CC1)C(O)=O | CN(CS(C)(=O)=O)C1(C(=O)O)CC1 | false | CC(C)C1(C(C)CC(C)(C)C)CC1 | C1CC1 | 207.251 | 47.0746 | -0.4625 | 4 | 1 | 26 | 74.68 |
CNN(C=N)C1CCCCS1(=O)=O | CNN(C=N)C1CCCCS1(=O)=O | true | CCC(CC)C1CCCCC1(C)C | O=S1(=O)CCCCC1 | 205.283 | 51.1082 | -0.04533 | 4 | 2 | 28 | 73.26 |
O=S1(=O)CC(C#C)N2C3C=CC1C23 | C#CC1CS(=O)(=O)C2C=CC3C2N13 | false | CCC1CC(C)(C)C2CCC3C1C32 | O=S1(=O)CCN2C3C=CC1C32 | 195.243 | 48.7508 | -0.5922 | 3 | 0 | 22 | 37.15 |
N=C1CC(C#C)N(N2CC2)C(=S)N1 | C#CC1CC(=N)NC(=S)N1N1CC1 | false | CCC1CC(C)CC(C)C1C1CC1 | N=C1CCN(N2CC2)C(=S)N1 | 194.263 | 54.1104 | -0.22373 | 3 | 2 | 23 | 42.13 |
CC=C(C)C1CN1CS(=O)(=O)C#N | CC=C(C)C1CN1CS(=O)(=O)C#N | true | CCC(C)C1CC1CC(C)(C)CC | C1CN1 | 200.263 | 49.3248 | 0.49018 | 4 | 0 | 25 | 60.94 |
CC(C)C1=C(O)SC2=C1CCCN2 | CC(C)c1c(O)sc2c1CCCN2 | false | CC(C)C1C(C)CC2CCCCC21 | c1cc2c(s1)NCCC2 | 197.303 | 56.8835 | 2.9352 | 3 | 2 | 28 | 32.26 |
NN1C(C=C)=NC2=C(SC=C12)C#C | C#Cc1scc2c1nc(C=C)n2N | false | CCC1CC2C(CC)CCC2C1C | c1nc2cscc2[nH]1 | 189.243 | 55.7864 | 1.4359 | 4 | 1 | 20 | 43.84 |
O=S1(=O)NCC2CC(C=CC#C)N12 | C#CC=CC1CC2CNS(=O)(=O)N12 | false | CCCCC1CC2CCC(C)(C)C12 | O=S1(=O)NCC2CCN21 | 198.247 | 48.9275 | -0.5333 | 2 | 1 | 23 | 49.41 |
O=CC#CC1NS(=O)(=O)C2CC1C2 | O=CC#CC1NS(=O)(=O)C2CC1C2 | true | CCCCC1CC(C)(C)C2CC1C2 | O=S1(=O)NCC2CC1C2 | 199.231 | 46.1955 | -0.7311 | 3 | 1 | 22 | 63.24 |
CC1NCC(CC(C)=O)=CS1(=O)=O | CC(=O)CC1=CS(=O)(=O)C(C)NC1 | false | CC(C)CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=CCNC1 | 203.263 | 49.7655 | 0.2134 | 4 | 1 | 26 | 63.24 |
CCC(CC)OC(C)(C)S(C)(=O)=O | CCC(CC)OC(C)(C)S(C)(=O)=O | true | CCC(CC)CC(C)(C)C(C)(C)C | 208.323 | 54.3778 | 1.9723 | 3 | 0 | 33 | 43.37 | |
CCC1=NC2=C(S1)N(C)CC2(C)C | CCc1nc2c(s1)N(C)CC2(C)C | false | CCC1CC2C(C)CC(C)(C)C2C1 | c1nc2c(s1)NCC2 | 196.319 | 57.788 | 2.4329 | 3 | 0 | 29 | 16.13 |
CN1C2CC2NN=C(C=C)S1(=O)=O | C=CC1=NNC2CC2N(C)S1(=O)=O | false | CCC1CCC2CC2C(C)C1(C)C | O=S1(=O)C=NNC2CC2N1 | 201.251 | 49.6435 | -0.5084 | 4 | 1 | 24 | 61.77 |
N=C1NC2=CSN=C2OC=CC#C1 | N=c1c#cccoc2nscc2[nH]1 | false | CC1CCCCCC2CCCC2C1 | N=c1c#cccoc2nscc2[nH]1 | 191.215 | 47.3914 | 1.42165 | 4 | 2 | 18 | 65.67 |
O=C1CC#CCCOC2=C1N=NS2 | O=C1CC#CCCOc2snnc21 | false | CC1CCCCCCC2CCCC12 | O=C1CC#CCCOc2snnc21 | 194.215 | 46.7445 | 0.8968 | 5 | 0 | 19 | 52.08 |
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