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=S(=O)(C1CO1)N1CC2CCC2O1 | O=S(=O)(C1CO1)N1CC2CCC2O1 | true | CC(C)(C1CC1)C1CC2CCC2C1 | O=S(=O)(C1CO1)N1CC2CCC2O1 | 205.235 | 42.9628 | -0.3017 | 4 | 0 | 24 | 59.14 |
O=C1C=CNN1C1=NSC(=C1)C#C | C#Cc1cc(-n2[nH]ccc2=O)ns1 | false | CCC1CCC(C2CCCC2C)C1 | O=c1cc[nH]n1-c1ccsn1 | 191.215 | 49.9967 | 0.6034 | 4 | 1 | 18 | 50.68 |
NCC1C=CNS(=O)(=O)CN2CC12 | NCC1C=CNS(=O)(=O)CN2CC12 | true | CCC1CCCC(C)(C)CC2CC12 | O=S1(=O)CN2CC2CC=CN1 | 203.267 | 49.1009 | -1.3503 | 4 | 2 | 26 | 75.2 |
NC1CC2CC3CC2(C1)OS3(=O)=O | NC1CC2CC3CC2(C1)OS3(=O)=O | true | CC1CC2CC3CC2(C1)CC3(C)C | O=S1(=O)OC23CCCC2CC1C3 | 203.263 | 46.4572 | -0.0151 | 4 | 1 | 26 | 69.39 |
ON=C1NC(=O)S(=O)(=O)C(=C)C=C1 | C=C1C=CC(=NO)NC(=O)S1(=O)=O | false | CCC1CCC(C)C(C)(C)C(C)C1 | C=C1C=CC(=N)NC(=O)S1(=O)=O | 202.191 | 44.953 | -0.018 | 5 | 2 | 19 | 95.83 |
CC=C1C=CC2NC1C1=C2SN=C1 | CC=C1C=CC2NC1c1cnsc12 | false | CCC1CCC2CC1C1CCCC21 | C=C1C=CC2NC1c1cnsc12 | 190.271 | 53.6287 | 2.3446 | 3 | 1 | 23 | 24.92 |
CC1CC2C(OCCS2(=O)=O)C=C1 | CC1C=CC2OCCS(=O)(=O)C2C1 | false | CC1CCC2CCCC(C)(C)C2C1 | O=S1(=O)CCOC2C=CCCC21 | 202.275 | 50.2358 | 0.7646 | 3 | 0 | 27 | 43.37 |
C=CC1CC=NNCC2=CC1=CS2 | C=CC1CC=NNCc2cc1cs2 | false | CCC1CCCCCC2CCC1C2 | C1=NNCc2cc(cs2)CC1 | 192.287 | 57.2057 | 2.4968 | 3 | 1 | 25 | 24.39 |
CC=C(C)C1=C(C=O)N(C)C=C1Cl | CC=C(C)c1c(Cl)cn(C)c1C=O | false | CCC(C)C1C(C)CC(C)C1CC | c1cc[nH]c1 | 197.665 | 55.1355 | 2.9142 | 2 | 0 | 25 | 22 |
NC1=C(CCC#CCC#C)SN=C1 | C#CCC#CCCc1sncc1N | false | CCCCCCCC1CCCC1C | c1cnsc1 | 190.271 | 56.0734 | 1.6846 | 3 | 1 | 23 | 38.91 |
CNC1=NC2=C(CCNC(=S)N2)O1 | CNc1nc2c(o1)CCNC(=S)N2 | false | CCC1CC2CCCC(C)CC2C1 | S=C1NCCc2ocnc2N1 | 198.251 | 53.9771 | 0.5588 | 4 | 3 | 23 | 62.12 |
CC=CNS(=O)(=O)C1=CC(=O)OC1 | CC=CNS(=O)(=O)C1=CC(=O)OC1 | true | CCCCC(C)(C)C1CCC(C)C1 | O=C1C=CCO1 | 203.219 | 45.9115 | -0.1199 | 4 | 1 | 22 | 72.47 |
CN(C)C(=N)OCCNS(C)(=O)=O | CN(C)C(=N)OCCNS(C)(=O)=O | true | CC(C)C(C)CCCCC(C)(C)C | 209.271 | 50.2122 | -0.95143 | 4 | 2 | 28 | 82.49 |
|
CON=C1OC2=C(N=CS2)C(N)=C1 | CON=c1cc(N)c2ncsc2o1 | false | CCCC1CC(C)C2CCCC2C1 | N=c1ccc2ncsc2o1 | 197.219 | 48.8704 | 0.9336 | 6 | 1 | 20 | 73.64 |
CNCCCCNCC1=CSN=C1 | CNCCCCNCc1cnsc1 | false | CCCCCCCCC1CCCC1 | c1cnsc1 | 199.323 | 56.9814 | 1.2323 | 4 | 2 | 30 | 36.95 |
CC(C)(C)S(=O)(=O)OC(C=O)C#N | CC(C)(C)S(=O)(=O)OC(C#N)C=O | false | CCC(CC)CC(C)(C)C(C)(C)C | 205.235 | 45.2228 | 0.22238 | 5 | 0 | 24 | 84.23 |
|
CCC12CC(CS1(=O)=O)CN=C2N | CCC12CC(CN=C1N)CS2(=O)=O | false | CCC12CC(CCC1C)CC2(C)C | O=S1(=O)CC2CN=CC1C2 | 202.279 | 51.4052 | -0.0593 | 4 | 1 | 27 | 72.52 |
CCNC(=S)NC1CC(C1)N(C)C | CCNC(=S)NC1CC(N(C)C)C1 | false | CCCC(C)CC1CC(C(C)C)C1 | C1CCC1 | 201.339 | 59.9074 | 0.563 | 2 | 2 | 32 | 27.3 |
CC1N2CC1(N)C1=C2SC(CO)=C1 | CC1N2CC1(N)c1cc(CO)sc12 | false | CCC1CC2C3CC(C)(C3C)C2C1 | c1cc2c(s1)N1CC2C1 | 196.275 | 52.9152 | 0.6165 | 4 | 2 | 25 | 49.49 |
O=C1SN2CC3NN=CC3CC2=C1 | O=c1cc2n(s1)CC1NN=CC1C2 | false | CC1CC2CC3CCCC3CC2C1 | O=c1cc2n(s1)CC1NN=CC1C2 | 195.247 | 51.1887 | 0.0397 | 5 | 1 | 22 | 46.39 |
O=C1NC2CC3NS(=O)(=O)OC1C23 | O=C1NC2CC3NS(=O)(=O)OC1C23 | true | CC1CC2CC3CC(C)(C)CC1C23 | O=C1NC2CC3NS(=O)(=O)OC1C23 | 204.207 | 40.7542 | -1.8935 | 4 | 2 | 21 | 84.5 |
CC#CC=C(C=C)C1=CSC(=O)N1 | C=CC(=CC#CC)c1csc(=O)[nH]1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1[nH]ccs1 | 191.255 | 56.5637 | 2.0291 | 2 | 1 | 22 | 32.86 |
CC(=N)NN1CC2OC(C1)S2(=O)=O | CC(=N)NN1CC2OC(C1)S2(=O)=O | true | CC(C)CC1CC2CC(C1)C2(C)C | O=S1(=O)C2CNCC1O2 | 205.239 | 45.6902 | -1.09903 | 5 | 2 | 24 | 82.49 |
CC=COC1=C(O)SN=C1NN=C | C=NNc1nsc(O)c1OC=CC | false | CCCCC1C(C)CCC1CCC | c1cnsc1 | 199.235 | 52.3925 | 1.7886 | 6 | 2 | 22 | 66.74 |
CC(CC(O)CN)C1=CSC(C)=N1 | Cc1nc(C(C)CC(O)CN)cs1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1cscn1 | 200.307 | 54.9442 | 1.26472 | 4 | 2 | 29 | 59.14 |
CN=C1OC(CS(C)(=O)=O)CN1O | CN=C1OC(CS(C)(=O)=O)CN1O | true | CCC1CC(CC(C)(C)C)CC1C | N=C1NCCO1 | 208.239 | 46.4353 | -0.8932 | 5 | 1 | 25 | 79.2 |
ClC1=COC=C1C1CC1OCC#C | C#CCOC1CC1c1cocc1Cl | false | CCCCC1CC1C1CCCC1C | c1cc(C2CC2)co1 | 196.633 | 49.649 | 2.4387 | 2 | 0 | 22 | 22.37 |
NC1C(O)C2CC1C1=C2NC(=O)S1 | NC1C2CC(c3[nH]c(=O)sc32)C1O | false | CC1CC2C3CC(C(C)C3C)C2C1 | O=c1[nH]c2c(s1)C1CCC2C1 | 198.247 | 49.0209 | -0.2909 | 4 | 3 | 23 | 79.11 |
CCC(N)CNC(C)CS(O)(=O)=O | CCC(N)CNC(C)CS(=O)(=O)O | false | CCC(C)CCC(C)CC(C)(C)C | 210.299 | 52.1467 | -0.4104 | 4 | 3 | 31 | 92.42 |
|
O=S1(=O)OCC(=CC=C1)C1CCC1 | O=S1(=O)C=CC=C(C2CCC2)CO1 | false | CC1(C)CCCC(C2CCC2)CC1 | O=S1(=O)C=CC=C(C2CCC2)CO1 | 200.259 | 49.4358 | 1.5866 | 3 | 0 | 25 | 43.37 |
CCC1=CC(N)C2=C(NC(=O)S2)O1 | CCC1=CC(N)c2sc(=O)[nH]c2O1 | false | CCC1CC(C)C2CC(C)CC2C1 | O=c1[nH]c2c(s1)CC=CO2 | 198.247 | 50.8701 | 1.1225 | 4 | 2 | 23 | 68.11 |
CN1C(C#C)C1C1=NC(C)=C(C)S1 | C#CC1C(c2nc(C)c(C)s2)N1C | false | CCC1C(C)C1C1CC(C)C(C)C1 | c1csc(C2CN2)n1 | 192.287 | 54.713 | 1.74824 | 3 | 0 | 25 | 15.9 |
CC1CNC2C(N)C12N(C)C(N)=S | CC1CNC2C(N)C12N(C)C(N)=S | true | CC(C)C(C)C12C(C)CCC1C2C | C1CC2CC2N1 | 200.311 | 56.2095 | -1.1506 | 3 | 3 | 29 | 67.31 |
COC(C)C1C2C(O)C2OS1(=O)=O | COC(C)C1C2C(O)C2OS1(=O)=O | true | CCC(C)C1C2C(C)C2CC1(C)C | O=S1(=O)CC2CC2O1 | 208.235 | 43.5486 | -0.8908 | 5 | 1 | 25 | 72.83 |
CC(C)=CC#CC1=CSC(N)=C1C | CC(C)=CC#Cc1csc(N)c1C | false | CC(C)CCCC1CCC(C)C1C | c1ccsc1 | 191.299 | 59.7774 | 2.95642 | 2 | 1 | 26 | 26.02 |
CCCCON1C(N)=CSC1=NC | CCCCOn1c(N)csc1=NC | false | CCCCCC1C(C)CCC1CC | N=c1[nH]ccs1 | 201.295 | 54.5634 | 0.891 | 5 | 1 | 28 | 52.54 |
CNCC1=C2N=CSC2=C(O)N1C | CNCc1c2ncsc2c(O)n1C | false | CCCC1C(C)C(C)C2CCCC12 | c1nc2c[nH]cc2s1 | 197.263 | 53.0195 | 1.0598 | 5 | 2 | 24 | 50.08 |
CNC1CCCS(=O)(=O)C1CC#C | C#CCC1C(NC)CCCS1(=O)=O | false | CCCC1C(CC)CCCC1(C)C | O=S1(=O)CCCCC1 | 201.291 | 53.1065 | 0.1749 | 3 | 1 | 28 | 46.17 |
CCCC1C(O)C1(OC)S(N)(=O)=O | CCCC1C(O)C1(OC)S(N)(=O)=O | true | CCCC1C(C)C1(CC)C(C)(C)C | C1CC1 | 209.267 | 47.252 | -0.5916 | 4 | 2 | 28 | 89.62 |
NC1CC2(COC(=C)C2)OS1(=O)=O | C=C1CC2(CO1)CC(N)S(=O)(=O)O2 | false | CC1CCC2(C1)CC(C)C(C)(C)C2 | C=C1CC2(CCS(=O)(=O)O2)CO1 | 205.235 | 45.0372 | -0.3059 | 5 | 1 | 24 | 78.62 |
CN1SC(=O)C2=C1C=C(C)C2CO | CC1=Cc2c(c(=O)sn2C)C1CO | false | CCC1C(C)CC2C(C)CC(C)C12 | O=c1s[nH]c2c1CC=C2 | 197.259 | 53.0378 | 0.9396 | 4 | 1 | 24 | 42.23 |
CONS(=O)(=O)CC(=C)N=C(C)N | C=C(CS(=O)(=O)NOC)N=C(C)N | false | CCCC(C)(C)CC(C)CC(C)C | 207.255 | 50.3679 | -0.642 | 4 | 2 | 26 | 93.78 |
|
NC(=N)C1=NSN=C1C1CC(=O)C1 | N=C(N)c1nsnc1C1CC(=O)C1 | false | CC1CC(C2CCCC2C(C)C)C1 | O=C1CC(c2cnsn2)C1 | 196.235 | 47.9071 | 0.26867 | 5 | 2 | 21 | 92.72 |
COC1OC2=CSC(=O)N2CC1C | COC1Oc2csc(=O)n2CC1C | false | CCC1CC2CCC(C)C2CC1C | O=c1scc2n1CCCO2 | 201.247 | 49.168 | 0.9108 | 5 | 0 | 24 | 40.46 |
OC1C2N(CC3=C2SC=N3)NC1=O | O=C1NN2Cc3ncsc3C2C1O | false | CC1CC2CC3CCCC3C2C1C | O=C1CC2c3scnc3CN2N1 | 197.219 | 44.5475 | -0.5945 | 5 | 2 | 20 | 65.46 |
CCS(=O)(=O)N1CCC(N)CC1=O | CCS(=O)(=O)N1CCC(N)CC1=O | true | CCC(C)(C)C1CCC(C)CC1C | O=C1CCCCN1 | 206.267 | 48.3832 | -0.7142 | 4 | 1 | 27 | 80.47 |
CCC1=C(N=CS1)C1=C(N)N=NS1 | CCc1scnc1-c1snnc1N | false | CCC1CCCC1C1CCCC1C | c1nc(-c2cnns2)cs1 | 212.303 | 54.8074 | 1.8062 | 6 | 1 | 21 | 64.69 |
NCC1(CC2=C(SN=C12)C=C)C=C | C=Cc1snc2c1CC2(C=C)CN | false | CCC1CCC2C1CC2(CC)CC | c1snc2c1CC2 | 192.287 | 56.8384 | 1.7247 | 3 | 1 | 25 | 38.91 |
CC=CC1CN(C)CS(=O)(=O)N1O | CC=CC1CN(C)CS(=O)(=O)N1O | true | CCCC1CC(C)CC(C)(C)C1C | O=S1(=O)CNCCN1 | 206.267 | 48.6443 | -0.145 | 4 | 1 | 27 | 60.85 |
COCC12CC(C1)CS(=O)(=O)N2N | COCC12CC(C1)CS(=O)(=O)N2N | true | CCCC12CC(CC(C)(C)C1C)C2 | O=S1(=O)CC2CC(C2)N1 | 206.267 | 47.1442 | -0.6993 | 4 | 1 | 27 | 72.63 |
CC1CC2C1CS(=O)(=O)NC2CO | CC1CC2C(CO)NS(=O)(=O)CC12 | false | CCC1CC(C)(C)CC2C(C)CC12 | O=S1(=O)CC2CCC2CN1 | 205.279 | 48.5573 | -0.4475 | 3 | 2 | 28 | 66.4 |
CCN1SC(=O)C2=C1C(N)C(C)O2 | CCn1sc(=O)c2c1C(N)C(C)O2 | false | CCC1CC(C)C2CC(C)C(C)C12 | O=c1s[nH]c2c1OCC2 | 200.263 | 51.2714 | 0.7104 | 5 | 1 | 25 | 57.25 |
OC1=CC2=NCC(C=O)(C#N)N2S1 | N#CC1(C=O)CN=C2C=C(O)SN21 | false | CCC1(CC)CCC2CC(C)CC21 | C1=CC2=NCCN2S1 | 195.203 | 46.8518 | 0.22298 | 6 | 1 | 18 | 76.69 |
CC1ON2C(=S)NCC=C2C2NC12 | CC1ON2C(=S)NCC=C2C2NC12 | true | CC1CCCC2C1CC(C)C1CC12 | S=C1NCC=C2C3NC3CON12 | 197.263 | 51.7814 | -0.2655 | 3 | 2 | 24 | 46.44 |
CC(=C)CON1SC=C(C#C)C1=N | C#Cc1csn(OCC(=C)C)c1=N | false | CCC1CCC(CCC(C)C)C1C | N=c1ccs[nH]1 | 194.259 | 52.3597 | 1.01507 | 4 | 1 | 23 | 38.01 |
NC1=NC2=CSC(C(O)C=O)=C2C1 | NC1=Nc2csc(C(O)C=O)c2C1 | false | CCC(C)C1CCC2CC(C)CC21 | C1=Nc2cscc2C1 | 196.231 | 50.3292 | 0.5252 | 5 | 2 | 21 | 75.68 |
CC1C2CC1(N)CC(=C)NS2(=O)=O | C=C1CC2(N)CC(C2C)S(=O)(=O)N1 | false | CC1CC(C)(C)C2CC(C)(C1)C2C | C=C1CC2CC(C2)S(=O)(=O)N1 | 202.279 | 50.2999 | -0.0709 | 3 | 2 | 27 | 72.19 |
CCC1=NS(=O)(=O)C(O1)=CCCN | CCC1=NS(=O)(=O)C(=CCCN)O1 | false | CCCCC1CC(CC)CC1(C)C | C=C1OC=NS1(=O)=O | 204.251 | 49.4852 | 0.3451 | 4 | 1 | 25 | 81.75 |
CCC=C1NC(=S)NN=C1C1CN1 | CCC=C1NC(=S)NN=C1C1CN1 | true | CCCC1CC(C)CCC1C1CC1 | C=C1NC(=S)NN=C1C1CN1 | 196.279 | 56.4691 | 0.0858 | 3 | 3 | 25 | 58.36 |
CN1C2=NSN=C2C2C(N)C12C=C | C=CC12C(N)C1c1nsnc1N2C | false | CCC12C(C)C3CCCC3C1C2C | C1C2Nc3nsnc3C12 | 194.263 | 51.9564 | 0.3372 | 5 | 1 | 23 | 55.04 |
CC1=C2C(SN1)=NCC(C)=C2CO | CC1=C(CO)C2=C(C)NSC2=NC1 | false | CCC1C(C)CCC2CCC(C)C21 | C1=CC2=CNSC2=NC1 | 196.275 | 55.5145 | 1.2327 | 4 | 2 | 25 | 44.62 |
NCC1CC=CC2N3C(=S)NCC123 | NCC1CC=CC2N3C(=S)NCC123 | true | CCC1CCCC2C3C(C)CCC123 | S=C1NCC23CCC=CC2N13 | 195.291 | 55.2601 | -0.1677 | 2 | 2 | 26 | 41.06 |
CN(CC1=CC=NOC1=O)C(N)=S | CN(Cc1ccnoc1=O)C(N)=S | false | CC(C)C(C)CC1CCCCC1C | O=c1cccno1 | 199.235 | 51.0254 | -0.2898 | 4 | 1 | 22 | 72.36 |
NCC#CC=C1OS(=O)(=O)CC1=C | C=C1CS(=O)(=O)OC1=CC#CCN | false | CCCCCC1CC(C)(C)CC1C | C=C1CS(=O)(=O)OC1=C | 199.231 | 48.9252 | -0.2514 | 4 | 1 | 22 | 69.39 |
CC1C2CN(C)NC(=S)N(C)NC12 | CC1C2CN(C)NC(=S)N(C)NC12 | true | CC1CC(C)C(C)CC2C(C)C2C1 | S=C1NNCC2CC2NN1 | 200.311 | 55.7044 | -0.2078 | 3 | 2 | 29 | 30.54 |
CC=CC1=CN2C(C)(CS2(=O)=O)C1 | CC=CC1=CN2C(C)(C1)CS2(=O)=O | false | CCCC1CC2C(C)(C)CC2(C)C1 | O=S1(=O)CC2CC=CN21 | 199.275 | 51.5448 | 1.2542 | 2 | 0 | 26 | 37.38 |
CCC#CC(=O)N1N=CCS1(=O)=O | CCC#CC(=O)N1N=CCS1(=O)=O | true | CCCCC(C)C1CCCC1(C)C | O=S1(=O)CC=NN1 | 200.219 | 47.1918 | -0.4424 | 4 | 0 | 21 | 66.81 |
CCC1=NNC(=O)C(Cl)=C1N(C)C | CCc1n[nH]c(=O)c(Cl)c1N(C)C | false | CCC1CCC(C)C(C)C1C(C)C | O=c1cccn[nH]1 | 201.657 | 53.5727 | 1.0517 | 3 | 1 | 25 | 48.99 |
COCC1=C(Cl)C=C(O)C(N)=C1O | COCc1c(Cl)cc(O)c(N)c1O | false | CCCC1C(C)CC(C)C(C)C1C | c1ccccc1 | 203.625 | 49.907 | 1.4798 | 4 | 3 | 23 | 75.71 |
CC1NC(C)C1C1=CSN(C)C1=N | CC1NC(C)C1c1csn(C)c1=N | false | CC1CCC(C2C(C)CC2C)C1C | N=c1[nH]scc1C1CNC1 | 197.307 | 53.9454 | 1.02987 | 4 | 2 | 28 | 40.81 |
COCC=C1COS(=O)(=O)N1N=C | C=NN1C(=CCOC)COS1(=O)=O | false | CCCCC1CCC(C)(C)C1CC | C=C1COS(=O)(=O)N1 | 206.223 | 46.2188 | -0.2907 | 5 | 0 | 23 | 68.2 |
CC(=CCOCC#N)C1=NN=CS1 | CC(=CCOCC#N)c1nncs1 | false | CCCCCCC(C)C1CCCC1 | c1nncs1 | 195.247 | 49.992 | 1.48158 | 5 | 0 | 22 | 58.8 |
NS(=O)(=O)C=NNC(=O)CC1CC1 | NS(=O)(=O)C=NNC(=O)CC1CC1 | true | CC(CCCC(C)(C)C)CC1CC1 | C1CC1 | 205.239 | 47.0829 | -0.8655 | 4 | 2 | 24 | 101.62 |
C1C#CC=COC2=CC(=NS2)C#C1 | C1#CCC#Cc2cc(sn2)OC=C1 | false | C1CCCCC2CCC(CCC1)C2 | C1#CCC#Cc2cc(sn2)OC=C1 | 187.223 | 51.153 | 1.7942 | 3 | 0 | 18 | 22.12 |
CNN=CON1C2CC2CNC1=S | CNN=CON1C(=S)NCC2CC21 | false | CCCCCC1C(C)CCC2CC21 | S=C1NCC2CC2N1 | 200.267 | 52.9714 | -0.3407 | 4 | 2 | 25 | 48.89 |
CC1=C(Cl)C=C2N=CC=CN2C1=O | Cc1c(Cl)cc2ncccn2c1=O | false | CC1CC2CCCCC2C(C)C1C | O=c1cccc2ncccn12 | 194.621 | 51.209 | 1.65632 | 3 | 0 | 20 | 34.37 |
O=CC1COCC2=NCS(=O)(=O)N12 | O=CC1COCC2=NCS(=O)(=O)N21 | false | CCC1CCCC2CCC(C)(C)C12 | O=S1(=O)CN=C2COCCN21 | 204.207 | 43.7318 | -1.4145 | 5 | 0 | 21 | 76.04 |
CC(C)C1NCC1(C)S(=O)(=O)NO | CC(C)C1NCC1(C)S(=O)(=O)NO | true | CCC(C)(C)C1(C)CCC1C(C)C | C1CNC1 | 208.283 | 48.8757 | -0.3185 | 4 | 3 | 29 | 78.43 |
NC(=S)NCC(CCC#C)C=NO | C#CCCC(C=NO)CNC(N)=S | false | CCCCC(CCC)CCC(C)C | 199.279 | 56.6236 | 0.3092 | 3 | 3 | 26 | 70.64 |
|
CC1COC=C1C1=C(Cl)C(C)=NS1 | Cc1nsc(C2=COCC2C)c1Cl | false | CC1CCC(C2CCCC2C)C1C | C1=C(c2ccns2)CCO1 | 215.705 | 54.954 | 3.11212 | 3 | 0 | 23 | 22.12 |
CC1C(CN1N=C)C1=CC(=N)SN1 | C=NN1CC(c2cc(=N)s[nH]2)C1C | false | CCC1CC(C2CCC(C)C2)C1C | N=c1cc(C2CNC2)[nH]s1 | 196.279 | 52.9824 | 0.95897 | 4 | 2 | 25 | 55.24 |
CC(=C)C1=CSC2=C1CCC2C=C | C=CC1CCc2c(C(=C)C)csc21 | false | CCC1CCC2C(C(C)C)CCC12 | c1cc2c(s1)CCC2 | 190.311 | 60.286 | 3.997 | 1 | 0 | 27 | 0 |
CC(=C)N(C(=O)CCO)S(N)(=O)=O | C=C(C)N(C(=O)CCO)S(N)(=O)=O | false | CCCC(C)C(C(C)C)C(C)(C)C | 208.239 | 46.47 | -1.0655 | 4 | 2 | 25 | 100.7 |
|
CC1ON=CC11OC1C1=NSC=C1 | CC1ON=CC12OC2c1ccsn1 | false | CC1CCCC12CC2C1CCCC1 | C1=NOCC12OC2c1ccsn1 | 196.231 | 47.71 | 1.3577 | 5 | 0 | 21 | 47.01 |
CN1C(C#C)S(=O)(=O)C(C#C)C1=O | C#CC1C(=O)N(C)C(C#C)S1(=O)=O | false | CCC1C(C)C(C)C(CC)C1(C)C | O=C1CS(=O)(=O)CN1 | 197.215 | 46.9318 | -1.1657 | 3 | 0 | 20 | 54.45 |
NC1(C=COC2=C1C=CS2)C1CO1 | NC1(C2CO2)C=COc2sccc21 | false | CC1(C2CC2)CCCC2CCCC21 | C1=CC(C2CO2)c2ccsc2O1 | 195.243 | 49.6924 | 1.207 | 4 | 1 | 22 | 47.78 |
NC(=S)N1CCC2CC(O)C12C#N | N#CC12C(O)CC1CCN2C(N)=S | false | CCC12C(C)CC1CCC2C(C)C | C1CC2CCC2N1 | 197.263 | 50.5662 | -0.42112 | 3 | 2 | 24 | 73.28 |
CCN1C(=O)SN(N2CCC2)C1=O | CCn1c(=O)sn(N2CCC2)c1=O | false | CCC1C(C)CC(C2CCC2)C1C | O=c1[nH]c(=O)n(N2CCC2)s1 | 201.251 | 51.081 | -0.5669 | 6 | 0 | 24 | 47.24 |
OCC=CC#CC1=NC(NS1)=NO | OCC=CC#Cc1nc(=NO)[nH]s1 | false | CCCCCCC1CCC(CC)C1 | N=c1ncs[nH]1 | 197.219 | 46.918 | -0.3389 | 5 | 3 | 20 | 81.5 |
CCC1=C(NC=O)C2=NC=NN2S1 | CCc1sn2ncnc2c1NC=O | false | CCCC1C(CC)CC2CCCC21 | c1nc2ccsn2n1 | 196.235 | 49.9287 | 0.9215 | 5 | 1 | 21 | 59.29 |
CCC(=C)CCC1=NSC(=O)N1N | C=C(CC)CCc1nsc(=O)n1N | false | CCC(C)CCC1CCC(C)C1C | O=c1[nH]cns1 | 199.279 | 54.2764 | 0.9174 | 5 | 1 | 26 | 60.91 |
CC1=NSN=C1CC=CS(C)(=O)=O | Cc1nsnc1CC=CS(C)(=O)=O | false | CC1CCCC1CCCC(C)(C)C | c1cnsn1 | 218.303 | 52.3338 | 0.94732 | 5 | 0 | 23 | 59.92 |
CN1CC2(OC2S(=O)(=O)C1)C(C)=O | CC(=O)C12CN(C)CS(=O)(=O)C1O2 | false | CC1CC(C)(C)C2CC2(C(C)C)C1 | O=S1(=O)CNCC2OC21 | 205.235 | 44.7018 | -1.0118 | 5 | 0 | 24 | 66.98 |
CC(C=C)N1N=C(C)CONC1=S | C=CC(C)N1N=C(C)CONC1=S | false | CCC(C)C1CC(C)CCCC1C | S=C1NN=CCON1 | 199.279 | 56.2927 | 1.0585 | 3 | 1 | 26 | 36.86 |
CCN1SC2=C(NC=NC2=C)C1=N | C=C1N=CNc2c1sn(CC)c2=N | false | CCC1CC2C(C)CCCC2C1C | C=C1N=CNc2c1s[nH]c2=N | 194.263 | 54.9864 | 1.47347 | 5 | 2 | 23 | 53.17 |
CCC=C1COC(NC(=S)N1)=CC | CC=C1NC(=S)NC(=CCC)CO1 | false | CCCC1CCC(CC)CC(C)C1 | C=C1COC(=C)NC(=S)N1 | 198.291 | 56.9524 | 1.6359 | 2 | 2 | 27 | 33.29 |
CCC1N=C(NOS1(=O)=O)N1CC1 | CCC1N=C(N2CC2)NOS1(=O)=O | false | CCC1CC(C2CC2)CCC1(C)C | O=S1(=O)CN=C(N2CC2)NO1 | 205.239 | 46.2275 | -0.7413 | 6 | 1 | 24 | 70.77 |
NC1COCC23C=NNC(=S)N2C13 | NC1COCC23C=NNC(=S)N2C13 | true | CC1CCCC23CCCC(C)C2C13 | S=C1NN=CC23COCCC2N13 | 198.251 | 51.3781 | -1.3592 | 4 | 2 | 23 | 62.65 |
CC(=C)CCNC(CO)S(O)(=O)=O | C=C(C)CCNC(CO)S(=O)(=O)O | false | CCC(CCCC(C)C)C(C)(C)C | 209.267 | 49.8561 | -0.2516 | 4 | 3 | 28 | 86.63 |
|
NC(=N)C1=NOC(C=CC#C)=C1Cl | C#CC=Cc1onc(C(=N)N)c1Cl | false | CCCCC1CCC(C(C)C)C1C | c1cnoc1 | 195.609 | 50.3961 | 1.25847 | 3 | 2 | 19 | 75.9 |
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