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(CC#C)=C(C)C1=NC(=N)NS1 | C#CCC(C)=C(C)c1nc(=N)[nH]s1 | false | CCCC(C)C(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 193.275 | 54.0374 | 1.76737 | 3 | 2 | 24 | 52.53 |
CC1(C)CC2C1C=CC1=CSN=C21 | CC1(C)CC2c3nscc3C=CC21 | false | CC1(C)CC2C3CCCC3CCC21 | C1=CC2CCC2c2nscc21 | 191.299 | 55.777 | 3.2996 | 2 | 0 | 26 | 12.89 |
CCC1COC2=C(CN1)SC(=N)N2 | CCC1COc2[nH]c(=N)sc2CN1 | false | CCC1CCC2CC(C)CC2CC1 | N=c1[nH]c2c(s1)CNCCO2 | 199.279 | 50.9381 | 0.81627 | 4 | 3 | 26 | 60.9 |
CC1=NN2CC(=C)S(=O)(=O)C2=NC1 | C=C1CN2N=C(C)CN=C2S1(=O)=O | false | CC1CCC2C(C1)CC(C)C2(C)C | C=C1CN2N=CCN=C2S1(=O)=O | 199.235 | 50.1768 | -0.024 | 5 | 0 | 22 | 62.1 |
O=C1NC2=CSC=C2OC(=C1)C#N | N#CC1=CC(=O)Nc2cscc2O1 | false | CCC1CC(C)CC2CCCC2C1 | O=C1C=COc2cscc2N1 | 192.199 | 47.2727 | 1.48648 | 4 | 1 | 17 | 62.12 |
CN1CCC(CC1)OC1=CSN=C1 | CN1CCC(Oc2cnsc2)CC1 | false | CC1CCC(CC2CCCC2)CC1 | c1nscc1OC1CCNCC1 | 198.291 | 53.261 | 1.6161 | 4 | 0 | 27 | 25.36 |
CC=CC1NC(C1O)C1=NSN=C1 | CC=CC1NC(c2cnsn2)C1O | false | CCCC1CC(C2CCCC2)C1C | c1nsnc1C1CCN1 | 197.263 | 50.3945 | 0.488 | 5 | 2 | 24 | 58.04 |
CC1=CN=C2N3CCCN=C3SN12 | Cc1cnc2n1SC1=NCCCN12 | false | CC1CCC2C1CC1CCCCC12 | c1cn2c(n1)N1CCCN=C1S2 | 194.263 | 54.218 | 1.26752 | 5 | 0 | 23 | 33.42 |
CC1C2CC(N2)C1N(C)NC(N)=S | CC1C2CC(N2)C1N(C)NC(N)=S | true | CC(C)CC(C)C1C2CC(C2)C1C | C1CC2CC1N2 | 200.311 | 55.9648 | -0.5848 | 3 | 3 | 29 | 53.32 |
O=C(C1CO1)C1=C2CC(=O)C2=CS1 | O=C1Cc2c1csc2C(=O)C1CO1 | false | CC1CC2C1CCC2C(C)C1CC1 | O=C1Cc2c1csc2C(=O)C1CO1 | 194.211 | 46.424 | 1.0684 | 4 | 0 | 19 | 46.67 |
NCC1CC1(CN)N(C=O)C(N)=S | NCC1CC1(CN)N(C=O)C(N)=S | true | CCC1CC1(CC)C(CC)C(C)C | C1CC1 | 202.283 | 53.6352 | -1.6355 | 4 | 3 | 27 | 98.37 |
CCC(=N)N=C1SN=CN1C(C)=C | C=C(C)n1cnsc1=NC(=N)CC | false | CCC(C)CC1CCCC1C(C)C | N=c1[nH]cns1 | 196.279 | 54.6887 | 1.72317 | 4 | 1 | 25 | 54.03 |
CC1=CSC2=C1CC(OC=O)C2O | Cc1csc2c1CC(OC=O)C2O | false | CCCC1CC2C(C)CCC2C1C | c1cc2c(s1)CCC2 | 198.243 | 48.6568 | 1.18762 | 4 | 1 | 23 | 46.53 |
CCC(O)C1C(=NOS1(=O)=O)C#C | C#CC1=NOS(=O)(=O)C1C(O)CC | false | CCC(C)C1C(CC)CCC1(C)C | O=S1(=O)CC=NO1 | 203.219 | 46.3586 | -0.5249 | 5 | 1 | 22 | 75.96 |
CNN1C(N)=NC2=C1C(C=C)=CS2 | C=Cc1csc2nc(N)n(NC)c12 | false | CCC1CCC2CC(C)C(CC)C12 | c1nc2sccc2[nH]1 | 194.263 | 57.3981 | 1.4963 | 5 | 2 | 23 | 55.87 |
CC1CC(CO)S(=O)(=O)CNN=C1 | CC1C=NNCS(=O)(=O)C(CO)C1 | false | CCC1CC(C)CCCCC1(C)C | O=S1(=O)CCCC=NNC1 | 206.267 | 50.0693 | -0.6652 | 5 | 2 | 27 | 78.76 |
CC1N(NC2=C1SC=C2)C(=N)CO | CC1c2sccc2NN1C(=N)CO | false | CCC(C)C1CC2CCCC2C1C | c1cc2c(s1)CNN2 | 197.263 | 53.0082 | 1.42117 | 4 | 3 | 24 | 59.35 |
CC1=CC=CC2=C(C1)C(Cl)=C(N)N2 | CC1=CC=Cc2[nH]c(N)c(Cl)c2C1 | false | CC1CCCC2CC(C)C(C)C2C1 | C1=CCc2cc[nH]c2C=C1 | 194.665 | 56.7101 | 2.7659 | 1 | 2 | 24 | 41.81 |
CN1NC(C)(C)C(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)N(C)NC1(C)C | false | CCC1CC(C)(C)C(C)CC1(C)C | O=S1(=O)CCCNN1 | 202.279 | 51.0875 | -0.2058 | 3 | 1 | 27 | 49.41 |
O=C1SN2C(CCOCC2=N1)C#C | C#CC1CCOCc2nc(=O)sn21 | false | CCC1CCCCC2CC(C)CC12 | O=c1nc2n(s1)CCCOC2 | 196.231 | 48.517 | 0.3994 | 5 | 0 | 21 | 44.12 |
CCOC=COC1=CC(Cl)=C(C)S1 | CCOC=COc1cc(Cl)c(C)s1 | false | CCCCCCC1CC(C)C(C)C1 | c1ccsc1 | 218.705 | 55.46 | 3.59642 | 3 | 0 | 24 | 18.46 |
CC1(CC2=CC=C(Cl)C=C2O)CN1 | CC1(Cc2ccc(Cl)cc2O)CN1 | false | CC1CCC(CC2(C)CC2)C(C)C1 | c1ccc(CC2CN2)cc1 | 197.665 | 53.2285 | 1.95 | 2 | 2 | 25 | 42.17 |
COC1=NC(OC2=CN=CS2)=CO1 | COc1nc(Oc2cncs2)co1 | false | CCC1CCC(CC2CCCC2)C1 | c1nc(Oc2cncs2)co1 | 198.203 | 45.243 | 1.932 | 6 | 0 | 19 | 57.38 |
OC1=C(COCCNC=N)SC=C1 | N=CNCCOCc1sccc1O | false | CCCCCCCC1CCCC1C | c1ccsc1 | 200.263 | 52.4262 | 1.16697 | 4 | 3 | 25 | 65.34 |
O=S1(=O)NCC2=C1C=CC1NC1C2 | O=S1(=O)NCC2=C1C=CC1NC1C2 | true | CC1(C)CCC2CC3CC3CCC21 | O=S1(=O)NCC2=C1C=CC1NC1C2 | 198.247 | 48.4172 | -0.5262 | 3 | 2 | 23 | 68.11 |
O=C1C2CN2CC2C1CCS2(=O)=O | O=C1C2CCS(=O)(=O)C2CN2CC12 | false | CC1C2CC2CC2C1CCC2(C)C | O=C1C2CCS(=O)(=O)C2CN2CC12 | 201.247 | 46.0498 | -0.9434 | 4 | 0 | 24 | 54.22 |
CN1C(CC#N)CNC(=S)NC1=O | CN1C(=O)NC(=S)NCC1CC#N | false | CCCC1CCC(C)CC(C)C1C | O=C1NCCNC(=S)N1 | 198.251 | 50.9134 | -0.20182 | 3 | 2 | 23 | 68.16 |
CC=CC12C(O)C1OS(=O)(=O)C2=C | C=C1C2(C=CC)C(O)C2OS1(=O)=O | false | CCCC12C(C)C1CC(C)(C)C2C | C=C1C2CC2OS1(=O)=O | 202.231 | 46.1866 | 0.1657 | 4 | 1 | 23 | 63.6 |
NCC1CNCC2=CC(NO1)=NS2 | NCC1CNCc2cc(ns2)NO1 | false | CCC1CCCC2CCC(CC1)C2 | c1c2nsc1CNCCON2 | 200.267 | 51.3708 | -0.0829 | 6 | 3 | 25 | 72.2 |
CCC(C1CN(N)S1(=O)=O)C(N)=O | CCC(C(N)=O)C1CN(N)S1(=O)=O | false | CCC(C(C)C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 207.255 | 46.5766 | -1.6144 | 4 | 2 | 26 | 106.49 |
NC(=O)C1CC2=NSN=C2C1C#N | N#CC1c2nsnc2CC1C(N)=O | false | CCC1C(C(C)C)CC2CCCC21 | C1Cc2nsnc2C1 | 194.219 | 44.6514 | -0.19712 | 5 | 1 | 19 | 92.66 |
O=C(CC1=NSN=C1)N1CCCC1 | O=C(Cc1cnsn1)N1CCCC1 | false | CC(CC1CCCC1)C1CCCC1 | O=C(Cc1cnsn1)N1CCCC1 | 197.263 | 49.427 | 0.703 | 4 | 0 | 24 | 46.09 |
CC1N(N)C(=N)C2NS(=O)(=O)C=C12 | CC1C2=CS(=O)(=O)NC2C(=N)N1N | false | CC1C(C)C2CC(C)(C)CC2C1C | N=C1NCC2=CS(=O)(=O)NC12 | 202.239 | 47.1416 | -1.27303 | 4 | 3 | 23 | 99.28 |
CC1C=CN2C(=S)NC(=N)CC2=C1 | CC1C=CN2C(=S)NC(=N)CC2=C1 | true | CC1CCC2C(C)CC(C)CC2C1 | N=C1CC2=CCC=CN2C(=S)N1 | 193.275 | 56.3034 | 1.59117 | 2 | 2 | 24 | 39.12 |
OC1C(O)S(=O)(=O)C2=C1CC(=C)C2 | C=C1CC2=C(C1)S(=O)(=O)C(O)C2O | false | CC1CC2C(C)C(C)C(C)(C)C2C1 | C=C1CC2=C(C1)S(=O)(=O)CC2 | 202.231 | 46.3334 | -0.3018 | 4 | 2 | 23 | 74.6 |
CC12NN=CC11C2OC2=NSN=C12 | CC12NN=CC13c1nsnc1OC23 | false | CC12CCCC13C1CCCC1CC23 | C1=NNC2C3Oc4nsnc4C123 | 194.219 | 46.0357 | -0.1018 | 6 | 1 | 19 | 59.4 |
CC1(CC1)C1OS(=O)(=O)C(CN)=C1 | CC1(C2C=C(CN)S(=O)(=O)O2)CC1 | false | CCC1CC(C2(C)CC2)CC1(C)C | O=S1(=O)C=CC(C2CC2)O1 | 203.263 | 48.2712 | 0.3577 | 4 | 1 | 26 | 69.39 |
NC1=CC(=NO)N(S1)C1CC1C=C | C=CC1CC1n1sc(N)cc1=NO | false | CCC1CC(C)CC1C1CC1CC | N=c1ccsn1C1CC1 | 197.263 | 51.4119 | 1.1687 | 5 | 2 | 24 | 63.54 |
CCC(C)C1=C(Cl)C(=NO1)N(C)O | CCC(C)c1onc(N(C)O)c1Cl | false | CCC(C)C1CCC(C(C)C)C1C | c1cnoc1 | 204.657 | 50.4085 | 2.6669 | 4 | 1 | 26 | 49.5 |
CC=C1C2NC2C2=CC=C(Cl)C=C12 | CC=C1c2cc(Cl)ccc2C2NC12 | false | CCC1C2CC(C)CCC2C2CC12 | C=C1c2ccccc2C2NC12 | 191.661 | 54.7677 | 2.7698 | 1 | 1 | 23 | 21.94 |
N=C1C=C(N=C2SNC(=O)N12)C#C | C#Cc1cc(=N)n2c(=O)[nH]sc2n1 | false | CCC1CC(C)C2C(C)CCC2C1 | N=c1ccnc2s[nH]c(=O)n12 | 192.203 | 47.4794 | -0.45513 | 5 | 2 | 17 | 74.01 |
O=C1SC=NN1NC1C2CCC1N2 | O=c1scnn1NC1C2CCC1N2 | false | CC1CCCC1CC1C2CCC1C2 | O=c1scnn1NC1C2CCC1N2 | 198.251 | 49.4684 | -0.6489 | 6 | 2 | 23 | 58.95 |
O=S1(=O)CC2COC(=C2)C#CCN1 | O=S1(=O)CC2C=C(C#CCN1)OC2 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)CC2C=C(C#CCN1)OC2 | 199.231 | 47.0905 | -0.5469 | 3 | 1 | 22 | 55.4 |
C=C1C2CC(N2)C=C1C1=CSC=C1 | C=C1C(c2ccsc2)=CC2CC1N2 | false | CC1C2CC(C2)CC1C1CCCC1 | C=C1C(c2ccsc2)=CC2CC1N2 | 189.283 | 56.7647 | 2.4318 | 2 | 1 | 24 | 12.03 |
CC(C)NC(=S)N(N)C(=S)N(C)C | CC(C)NC(=S)N(N)C(=S)N(C)C | true | CC(C)CC(C)C(C)C(C)C(C)C | 220.367 | 63.1811 | 0.2915 | 3 | 2 | 29 | 44.53 | |
O=S1(=O)NNC23CC12OCC1CC31 | O=S1(=O)NNC23CC21OCC1CC13 | false | CC1(C)CCC23CC12CCC1CC13 | O=S1(=O)NNC23CC21OCC1CC13 | 202.235 | 42.8192 | -1.0709 | 4 | 2 | 23 | 67.43 |
CCCC1=C(C)C(Cl)=CC(O)=C1O | CCCc1c(C)c(Cl)cc(O)c1O | false | CCCC1C(C)C(C)CC(C)C1C | c1ccccc1 | 200.665 | 53.5136 | 3.01212 | 2 | 2 | 26 | 40.46 |
O=S1(=O)CNC2C3CC3ON=C2O1 | O=S1(=O)CNC2C(=NOC3CC32)O1 | false | CC1(C)CCC2C(CCC3CC32)C1 | O=S1(=O)CNC2C(=NOC3CC32)O1 | 204.207 | 42.2105 | -1.0057 | 6 | 1 | 21 | 76.99 |
CC(=C)C1=CC(=CS1)C(=C)C(O)=O | C=C(C(=O)O)c1csc(C(=C)C)c1 | false | CC(C)C1CCC(C(C)C(C)C)C1 | c1ccsc1 | 194.255 | 55.6968 | 2.879 | 2 | 1 | 23 | 37.3 |
CC1=CCCC2N1C(=N)NS2(=O)=O | CC1=CCCC2N1C(=N)NS2(=O)=O | true | CC1CCCC2C1C(C)CC2(C)C | N=C1NS(=O)(=O)C2CCC=CN12 | 201.251 | 48.4002 | 0.17987 | 3 | 2 | 24 | 73.26 |
O=C1CS(=O)(=O)C2C3CC4C(C23)C14 | O=C1CS(=O)(=O)C2C3CC4C1C4C32 | false | CC1CC(C)(C)C2C3CC4C1C4C32 | O=C1CS(=O)(=O)C2C3CC4C1C4C32 | 198.243 | 44.6488 | -0.1356 | 3 | 0 | 23 | 51.21 |
OC1CCC2C1C(=O)C(=C)S2(=O)=O | C=C1C(=O)C2C(O)CCC2S1(=O)=O | false | CC1CCC2C1C(C)C(C)C2(C)C | C=C1C(=O)C2CCCC2S1(=O)=O | 202.231 | 45.5856 | -0.3629 | 4 | 1 | 23 | 71.44 |
CC#CC1=C2C(C)CCC2=C(C)S1 | CC#Cc1sc(C)c2c1C(C)CC2 | false | CCCC1CC(C)C2CCC(C)C12 | c1scc2c1CCC2 | 190.311 | 58.344 | 3.47762 | 1 | 0 | 27 | 0 |
CCC=C(CN)C1=NSC(=N)N1O | CCC=C(CN)c1nsc(=N)n1O | false | CCCC(CC)C1CCC(C)C1C | N=c1[nH]cns1 | 200.267 | 50.4656 | 0.41347 | 6 | 3 | 25 | 87.92 |
CON=CC1CCOC2=CSN=C12 | CON=CC1CCOc2csnc21 | false | CCCCC1CCCC2CCCC12 | c1snc2c1OCCC2 | 198.247 | 50.468 | 1.6414 | 5 | 0 | 23 | 43.71 |
C=C(OC1CC1)S(=O)(=O)NC1CC1 | C=C(OC1CC1)S(=O)(=O)NC1CC1 | true | CC(CC1CC1)C(C)(C)CC1CC1 | C=C(OC1CC1)S(=O)(=O)NC1CC1 | 203.263 | 48.3245 | 0.7184 | 3 | 1 | 26 | 55.4 |
CC1=C(NC=C1C#C)C1=CSN=N1 | C#Cc1c[nH]c(-c2csnn2)c1C | false | CCC1CCC(C2CCCC2)C1C | c1c[nH]c(-c2csnn2)c1 | 189.243 | 52.3677 | 1.82292 | 3 | 1 | 20 | 41.57 |
O=S1(=O)NC=CC2CC3OC2C3O1 | O=S1(=O)NC=CC2CC3OC2C3O1 | true | CC1(C)CCCC2CC3CC2C3C1 | O=S1(=O)NC=CC2CC3OC2C3O1 | 203.219 | 42.8365 | -0.4794 | 4 | 1 | 22 | 64.63 |
CC1C(C#C)C1C1=C(O)SN=C1N | C#CC1C(C)C1c1c(N)nsc1O | false | CCC1C(C)C1C1C(C)CCC1C | c1nscc1C1CC1 | 194.259 | 52.4192 | 1.4136 | 4 | 2 | 23 | 59.14 |
C=C1OC2ON=CC1C1=C2N=NS1 | C=C1OC2ON=CC1c1snnc12 | false | CC1CC2CCCC1C1CCCC21 | C=C1OC2ON=CC1c1snnc12 | 195.203 | 45.193 | 1.1802 | 6 | 0 | 18 | 56.6 |
CC1(C2CCC(C=C)C12)S(C)(=O)=O | C=CC1CCC2C1C2(C)S(C)(=O)=O | false | CCC1CCC2C1C2(C)C(C)(C)C | C1CC2CC2C1 | 200.303 | 53.1498 | 1.6317 | 2 | 0 | 29 | 34.14 |
COC1=C2C(C)ONC(=N)C2=NS1 | COc1snc2c1C(C)ONC2=N | false | CCC1CCC2C(C)CCC(C)C12 | N=C1NOCc2csnc21 | 199.235 | 48.1304 | 1.07287 | 5 | 2 | 22 | 67.23 |
OS(=O)(=O)CCC1OC=CC(=C)O1 | C=C1C=COC(CCS(=O)(=O)O)O1 | false | CC1CCCC(CCC(C)(C)C)C1 | C=C1C=COCO1 | 206.219 | 45.2706 | 0.6646 | 4 | 1 | 23 | 72.83 |
CC=C1OCC(=C1)C1=CC(C)=CS1 | CC=C1C=C(c2cc(C)cs2)CO1 | false | CCC1CCC(C2CCC(C)C2)C1 | C=C1C=C(c2cccs2)CO1 | 192.283 | 56.742 | 3.37392 | 2 | 0 | 25 | 9.23 |
NC(=S)N1CCC(C#N)C11CNC1 | N#CC1CCN(C(N)=S)C12CNC2 | false | CCC1CCC(C(C)C)C12CCC2 | C1CNC2(C1)CNC2 | 196.279 | 52.8121 | -0.58252 | 3 | 2 | 25 | 65.08 |
CCOC(=C)CN1SC(=O)C=C1O | C=C(Cn1sc(=O)cc1O)OCC | false | CCCC(C)CC1CC(C)CC1C | O=c1cc[nH]s1 | 201.247 | 51.0098 | 1.1656 | 5 | 1 | 24 | 51.46 |
COC1=NC(C=C)=C(Cl)C(O)=C1Cl | C=Cc1nc(OC)c(Cl)c(O)c1Cl | false | CCC1CC(CC)C(C)C(C)C1C | c1ccncc1 | 220.055 | 52.5648 | 2.7456 | 3 | 1 | 20 | 42.35 |
CC12CC(N)=NC1=CS(=O)(=O)OC2 | CC12COS(=O)(=O)C=C1N=C(N)C2 | false | CC1CC2CC(C)(C)CCC2(C)C1 | O=S1(=O)C=C2N=CCC2CO1 | 202.235 | 47.3012 | -0.045 | 5 | 1 | 23 | 81.75 |
CCON1C=C(C)C(C)(N)S1(=O)=O | CCON1C=C(C)C(C)(N)S1(=O)=O | true | CCCC1CC(C)C(C)(C)C1(C)C | O=S1(=O)CC=CN1 | 206.267 | 48.7342 | 0.162 | 4 | 1 | 27 | 72.63 |
NN=C1NC(=S)NC2CCC(C2)O1 | NN=C1NC(=S)NC2CCC(C2)O1 | true | CCC1CC(C)CC2CCC(C1)C2 | N=C1NC(=S)NC2CCC(C2)O1 | 200.267 | 53.0038 | -0.3685 | 4 | 3 | 25 | 71.67 |
CCNC1C(N)C2C1ONS2(=O)=O | CCNC1C(N)C2C1ONS2(=O)=O | true | CCCC1C(C)C2C1CCC2(C)C | O=S1(=O)NOC2CCC21 | 207.255 | 46.1566 | -2.0928 | 5 | 3 | 26 | 93.45 |
O=C1SNC2=C1OCOC=CC#C2 | O=c1s[nH]c2c1OCOC=CC#C2 | false | CC1CCC2CCCCCCCC12 | O=c1s[nH]c2c1OCOC=CC#C2 | 195.199 | 47.5377 | 0.6681 | 4 | 1 | 18 | 51.32 |
NNC(=S)NNCC1=CCC(=C)O1 | C=C1CC=C(CNNC(=S)NN)O1 | false | CCC(C)CCCC1CCC(C)C1 | C=C1CC=CO1 | 200.267 | 53.9845 | -0.3533 | 4 | 4 | 25 | 71.34 |
CC(=C)CCC=CC1CCS1(=O)=O | C=C(C)CCC=CC1CCS1(=O)=O | false | CC(C)CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 200.303 | 55.3798 | 2.086 | 2 | 0 | 29 | 34.14 |
CC(CCOC1=CN=NS1)C(C)=O | CC(=O)C(C)CCOc1cnns1 | false | CC(C)C(C)CCCC1CCCC1 | c1csnn1 | 200.263 | 49.866 | 1.5321 | 5 | 0 | 25 | 52.08 |
CC1C(C)C2=C(Cl)C(=O)OC1=C2O | CC1c2oc(=O)c(Cl)c(c2O)C1C | false | CC1CC2C(C)C(C)C(C1C)C2C | O=c1cc2cc(o1)CC2 | 200.621 | 48.4828 | 2.2194 | 3 | 1 | 22 | 50.44 |
OC1CC1C1C=NN=C2N=CSN12 | OC1CC1C1C=NN=C2N=CSN21 | false | CC1CC1C1CCCC2CCCC21 | C1=NN=C2N=CSN2C1C1CC1 | 196.235 | 51.7508 | 0.0833 | 6 | 1 | 21 | 60.55 |
CC1(CC1)C(=C)CN(N)C(=S)NN | C=C(CN(N)C(=S)NN)C1(C)CC1 | false | CCC(C)C(C)CC(C)C1(C)CC1 | C1CC1 | 200.311 | 57.2955 | 0.2666 | 3 | 3 | 29 | 67.31 |
CC(N)=C1N(C(N)=S)C(=C)OC1=O | C=c1oc(=O)c(=C(C)N)n1C(N)=S | false | CC(C)C1C(C)CC(C)C1C(C)C | C=c1[nH]c(=C)c(=O)o1 | 199.235 | 53.1928 | -1.9699 | 5 | 2 | 22 | 87.18 |
COC(=N)NC(C)CNS(C)(=O)=O | COC(=N)NC(C)CNS(C)(=O)=O | true | CCC(C)CC(C)CCC(C)(C)C | 209.271 | 50.1799 | -0.90513 | 4 | 3 | 28 | 91.28 | |
CC=C1N(NC2=CSN=C12)C(C)=N | CC=C1c2nscc2NN1C(C)=N | false | CCC1C(C(C)C)CC2CCCC21 | C=C1NNc2csnc21 | 194.263 | 54.6274 | 2.14357 | 4 | 2 | 23 | 52.01 |
CN1CC2(CON=C2)C=NNC1=S | CN1CC2(C=NNC1=S)C=NOC2 | false | CC1CCCC2(CCCC2)CC1C | S=C1NCC2(C=NN1)C=NOC2 | 198.251 | 53.7327 | -0.2055 | 4 | 1 | 23 | 49.22 |
NCC12NC(=S)NCC3COC1C23 | NCC12NC(=S)NCC3COC1C32 | false | CCC12CC(C)CCC3CCC1C32 | S=C1NCC2COC3C(N1)C23 | 199.279 | 52.2418 | -1.1936 | 3 | 3 | 26 | 59.31 |
CCC(O)C#CC1=NSN=C1NC | CCC(O)C#Cc1nsnc1NC | false | CCC(C)CCC1CCCC1CC | c1cnsn1 | 197.263 | 52.6315 | 0.7022 | 5 | 2 | 24 | 58.04 |
O=S(=O)(NCC#C)C(=CC#C)C#N | C#CC=C(C#N)S(=O)(=O)NCC#C | false | CCCCC(C)(C)C(CC)CCC | 194.215 | 48.2845 | -0.42032 | 3 | 1 | 19 | 69.96 | |
CC#CC1CN=C2N(N)SN=C2O1 | CC#CC1CN=C2C(=NSN2N)O1 | false | CCCC1CCC2C(C)CCC2C1 | C1COC2=NSNC2=N1 | 196.235 | 51.6774 | -0.042 | 6 | 1 | 21 | 63.21 |
CCON=C1OC2=C(CNC2=O)S1 | CCON=c1oc2c(s1)CNC2=O | false | CCCCC1CC2CCC(C)C2C1 | N=c1oc2c(s1)CNC2=O | 200.219 | 44.9442 | 0.4367 | 5 | 1 | 21 | 63.83 |
C=C1C(CCN(C=O)S1(=O)=O)C#C | C#CC1CCN(C=O)S(=O)(=O)C1=C | false | CCC1CCC(CC)C(C)(C)C1C | C=C1CCCNS1(=O)=O | 199.231 | 47.7698 | -0.0586 | 3 | 0 | 22 | 54.45 |
CNC1CC1(C1CN1)S(=O)(=O)OC | CNC1CC1(C1CN1)S(=O)(=O)OC | true | CCC1CC1(C1CC1)C(C)(C)CC | C1CC1C1CN1 | 206.267 | 47.9152 | -1.3351 | 5 | 2 | 27 | 77.34 |
CC1(O)CC2(NCC2S1(=O)=O)C#N | CC1(O)CC2(C#N)NCC2S1(=O)=O | false | CCC12CCC1C(C)(C)C(C)(C)C2 | O=S1(=O)CCC2NCC21 | 202.235 | 44.2953 | -1.25242 | 5 | 2 | 23 | 90.19 |
CCC(C=C)S(=O)(=O)NOC=NN | C=CC(CC)S(=O)(=O)NOC=NN | false | CCCCCC(C)(C)C(CC)CC | 207.255 | 50.0959 | -0.296 | 5 | 2 | 26 | 93.78 | |
CC(C(=C)C#CC=O)C1=NSC=C1 | C=C(C#CC=O)C(C)c1ccsn1 | false | CCCCC(C)C(C)C1CCCC1 | c1cnsc1 | 191.255 | 53.509 | 2.0051 | 3 | 0 | 22 | 29.96 |
CNC1=NC2CC(O)C2S(=O)(=O)N1 | CNC1=NC2CC(O)C2S(=O)(=O)N1 | true | CCC1CC2CC(C)C2C(C)(C)C1 | O=S1(=O)NC=NC2CCC21 | 205.239 | 46.75 | -2.0034 | 5 | 3 | 24 | 90.79 |
CC=C1CC=CC11CS(=O)(=O)NO1 | CC=C1CC=CC12CS(=O)(=O)NO2 | false | CCC1CCCC12CCC(C)(C)C2 | C=C1CC=CC12CS(=O)(=O)NO2 | 201.247 | 48.2525 | 0.496 | 3 | 1 | 24 | 55.4 |
CC1=C(N)NC(N)=C1CS(O)(=O)=O | Cc1c(N)[nH]c(N)c1CS(=O)(=O)O | false | CC1CC(C)C(CC(C)(C)C)C1C | c1cc[nH]c1 | 205.239 | 49.6071 | -0.12468 | 4 | 4 | 24 | 122.2 |
CC(NC(N)=CS(=O)(=O)C#N)=NO | CC(=NO)NC(N)=CS(=O)(=O)C#N | false | CCC(C)CC(C)CC(C)(C)CC | 204.211 | 44.8344 | -0.96292 | 6 | 3 | 21 | 128.57 | |
OC1=C(NC=N)SC(OCC#C)=C1 | C#CCOc1cc(O)c(NC=N)s1 | false | CCCCC1CC(C)C(CCC)C1 | c1ccsc1 | 196.231 | 52.7182 | 1.48467 | 4 | 3 | 21 | 65.34 |
CN1C2CCC2(C)OC2=C1N=CS2 | CN1c2ncsc2OC2(C)CCC12 | false | CC1C2CCCC2CC2(C)CCC12 | c1nc2c(s1)OC1CCC1N2 | 196.275 | 52.572 | 1.8928 | 4 | 0 | 25 | 25.36 |
CC(=O)NC(C)(C)CNS(N)(=O)=O | CC(=O)NC(C)(C)CNS(N)(=O)=O | true | CC(C)CC(C)(C)CCC(C)(C)C | 209.271 | 49.0056 | -1.3058 | 3 | 3 | 28 | 101.29 | |
CC1=CC2=C(S1)C1=COCC1(C)O2 | Cc1cc2c(s1)C1=COCC1(C)O2 | false | CC1CC2CC3(C)CCCC3C2C1 | C1=C2c3sccc3OC2CO1 | 194.255 | 52.018 | 2.57872 | 3 | 0 | 23 | 18.46 |
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