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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC1N2CC22C=NNC2S1(=O)=O | C=CC1N2CC23C=NNC3S1(=O)=O | false | CCC1C2CC23CCCC3C1(C)C | O=S1(=O)CN2CC23C=NNC31 | 199.235 | 47.7575 | -1.1036 | 5 | 1 | 22 | 61.54 |
CC1(CN)NS(=O)(=O)C2=CCCC12 | CC1(CN)NS(=O)(=O)C2=CCCC21 | false | CCC1(C)CC(C)(C)C2CCCC21 | O=S1(=O)NCC2CCC=C21 | 202.279 | 50.3219 | -0.0693 | 3 | 2 | 27 | 72.19 |
CC1=C(C=C)C2=NOC(=NN)N2S1 | C=Cc1c(C)sn2c(=NN)onc12 | false | CCC1CCC2C(CC)C(C)CC12 | N=c1onc2ccsn12 | 196.235 | 49.9134 | 0.71462 | 6 | 1 | 21 | 68.82 |
C=C1OC2=CS(=O)(=O)OC2=C1C#N | C=c1oc2c(c1C#N)OS(=O)(=O)C=2 | false | CCC1C(C)CC2CC(C)(C)CC21 | C=c1cc2c(o1)=CS(=O)(=O)O2 | 197.171 | 42.2078 | -0.97822 | 5 | 0 | 16 | 80.3 |
CC1OC2C(C)(O)C1N(N)S2(=O)=O | CC1OC2C(C)(O)C1N(N)S2(=O)=O | true | CC1CC2C(C)(C)C(C)C1C2(C)C | O=S1(=O)NC2COC1C2 | 208.239 | 43.693 | -1.6301 | 5 | 2 | 25 | 92.86 |
NC(=S)N1C=C(NC(=O)C=N1)C=C | C=CC1=CN(C(N)=S)N=CC(=O)N1 | false | CCC1CC(C)CCC(C(C)C)C1 | O=C1C=NNC=CN1 | 196.235 | 53.5391 | -0.325 | 3 | 2 | 21 | 70.72 |
COC1=CC(NC1S(C)(=O)=O)C=O | COC1=CC(C=O)NC1S(C)(=O)=O | false | CCC1CC(CC)C(C(C)(C)C)C1 | C1=CCNC1 | 205.235 | 46.7115 | -0.9419 | 5 | 1 | 24 | 72.47 |
CC1C2N(C=O)C(=S)NC12C(C)=O | CC(=O)C12NC(=S)N(C=O)C1C2C | false | CCC1C(C)CC2(C(C)C)C(C)C12 | S=C1NC2CC2N1 | 198.247 | 50.0007 | -0.321 | 3 | 1 | 23 | 49.41 |
CN=CN1C(=S)NCC(C)=C1CN | CN=CN1C(=S)NCC(C)=C1CN | true | CCCC1C(C)CCC(C)C1CC | S=C1NC=CCN1 | 198.295 | 58.6101 | 0.0673 | 3 | 2 | 27 | 53.65 |
O=S1(=O)C2CCC3COC1C(O2)O3 | O=S1(=O)C2CCC3COC1C(O3)O2 | false | CC1(C)C2CCC3CCC1C(C3)C2 | O=S1(=O)C2CCC3COC1C(O3)O2 | 206.219 | 41.4278 | -0.3811 | 5 | 0 | 23 | 61.83 |
C=CCCNN=CS(=O)(=O)NN=C | C=CCCNN=CS(=O)(=O)NN=C | true | CCCCCCCC(C)(C)CCC | 204.255 | 52.9132 | -0.3696 | 5 | 2 | 25 | 82.92 |
|
C1C2OC2C2CC1C1=C(N2)N=CS1 | c1nc2c(s1)C1CC(N2)C2OC2C1 | false | C1CC2CC3CC(CC4CC34)C2C1 | c1nc2c(s1)C1CC(N2)C2OC2C1 | 194.259 | 50.1607 | 1.582 | 4 | 1 | 23 | 37.45 |
CN1CC23CC2(C1)N(O)S(=O)(=O)O3 | CN1CC23CC2(C1)N(O)S(=O)(=O)O3 | true | CC1CC23CC(C)(C)C(C)C2(C1)C3 | O=S1(=O)NC23CNCC2(C3)O1 | 206.223 | 41.2063 | -1.2207 | 5 | 1 | 23 | 70.08 |
CC(C=C)C1=C2OC(O)=CC2=CS1 | C=CC(C)c1scc2cc(O)oc12 | false | CCC(C)C1CCC2CC(C)CC21 | c1cc2cscc2o1 | 194.255 | 54.3678 | 3.4894 | 3 | 1 | 23 | 33.37 |
CC(C)C(=O)C1CON(C)S1(=O)=O | CC(C)C(=O)C1CON(C)S1(=O)=O | true | CC(C)C(C)C1CCC(C)C1(C)C | O=S1(=O)CCON1 | 207.251 | 46.2678 | -0.2131 | 4 | 0 | 26 | 63.68 |
CC(=CC#C)C1=NSC(C=NN)=C1 | C#CC=C(C)c1cc(C=NN)sn1 | false | CCCC1CCC(C(C)CCC)C1 | c1cnsc1 | 191.259 | 56.3794 | 1.4722 | 4 | 1 | 22 | 51.27 |
CCCC1=CN=C(S1)C(NC)=NN | CCCc1cnc(C(=NN)NC)s1 | false | CCCC1CCC(C(CC)CC)C1 | c1cscn1 | 198.295 | 55.8931 | 0.9353 | 4 | 2 | 27 | 63.3 |
CN1CCC2C(N2C(N)=O)S1(=O)=O | CN1CCC2C(N2C(N)=O)S1(=O)=O | true | CC(C)C1C2CCC(C)C(C)(C)C21 | O=S1(=O)NCCC2NC21 | 205.239 | 45.1652 | -1.2593 | 3 | 1 | 24 | 83.48 |
CC1CN2C=C(Cl)C(C=C)=C2C1=O | C=Cc1c(Cl)cn2c1C(=O)C(C)C2 | false | CCC1C(C)CC2CC(C)C(C)C21 | O=C1CCn2cccc21 | 195.649 | 53.0275 | 2.6169 | 2 | 0 | 23 | 22 |
O=C1NC(=S)NNCC#CC1C#C | C#CC1C#CCNNC(=S)NC1=O | false | CCC1CCCCCC(C)CC1C | O=C1CC#CCNNC(=S)N1 | 193.231 | 51.9781 | -1.2519 | 3 | 3 | 20 | 53.16 |
C=CC(CCC1=NNC(=O)S1)C=C | C=CC(C=C)CCc1n[nH]c(=O)s1 | false | CCC(CC)CCC1CCC(C)C1 | O=c1[nH]ncs1 | 196.275 | 54.9397 | 1.7522 | 3 | 1 | 25 | 45.75 |
COC1=CC2CC2N=C1NC(N)=S | COC1=CC2CC2N=C1NC(N)=S | true | CCC1CC2CC2CC1CC(C)C | C1=CC2CC2N=C1 | 197.263 | 54.3431 | 0.1505 | 3 | 2 | 24 | 59.64 |
CC1NC(=S)N(NC=N)C2CCC12 | CC1NC(=S)N(NC=N)C2CCC12 | true | CCCC1C(C)CC(C)C2CCC12 | S=C1NCC2CCC2N1 | 198.295 | 55.4661 | 0.45527 | 2 | 3 | 27 | 51.15 |
CC1CC(O)C2=C(Cl)C=CC(Cl)=C12 | CC1CC(O)c2c(Cl)ccc(Cl)c21 | false | CC1CCC(C)C2C(C)CC(C)C12 | c1ccc2c(c1)CCC2 | 217.095 | 54.4538 | 3.534 | 1 | 1 | 23 | 20.23 |
CC1OCCS(=O)(=O)C(=C)C1(C)O | C=C1C(C)(O)C(C)OCCS1(=O)=O | false | CC1CCCC(C)(C)C(C)C1(C)C | C=C1CCOCCS1(=O)=O | 206.263 | 48.9646 | 0.0846 | 4 | 1 | 27 | 63.6 |
CCCC1=NSN=C1N(O)C(C)=O | CCCc1nsnc1N(O)C(C)=O | false | CCCC1CCCC1C(C)C(C)C | c1cnsn1 | 201.251 | 48.8505 | 1.2327 | 5 | 1 | 24 | 66.32 |
OC1CC2=C(CCC2=O)S(=O)(=O)C1 | O=C1CCC2=C1CC(O)CS2(=O)=O | false | CC1CC2C(C)CCC2C(C)(C)C1 | O=C1CCC2=C1CCCS2(=O)=O | 202.231 | 45.6776 | -0.2172 | 4 | 1 | 23 | 71.44 |
CNN=C1ON=CC(=N)C(C)=C1Cl | CNN=c1oncc(=N)c(C)c1Cl | false | CCCC1CCCC(C)C(C)C1C | N=c1ccc(=N)onc1 | 200.629 | 46.7274 | 0.15099 | 5 | 2 | 22 | 74.27 |
CC(=C)CC(C)=CC1=C(Cl)C=NO1 | C=C(C)CC(C)=Cc1oncc1Cl | false | CC(C)CC(C)CC1CCCC1C | c1cnoc1 | 197.665 | 54.595 | 3.6975 | 2 | 0 | 25 | 26.03 |
OCC(CO)CC(O)C1=NSN=C1 | OCC(CO)CC(O)c1cnsn1 | false | CCC(CC)CC(C)C1CCCC1 | c1cnsn1 | 204.251 | 47.1474 | -0.4376 | 6 | 3 | 25 | 86.47 |
OCC(C#C)=C1CCNNC(=S)N1 | C#CC(CO)=C1CCNNC(=S)N1 | false | CCC(CC)C1CCCCC(C)C1 | C=C1CCNNC(=S)N1 | 197.263 | 54.4339 | -0.7616 | 3 | 4 | 24 | 56.32 |
CC(COS(N)(=O)=O)NC(=N)C=C | C=CC(=N)NC(C)COS(N)(=O)=O | false | CCC(C)CC(C)CCC(C)(C)C | 207.255 | 49.5806 | -0.65213 | 4 | 3 | 26 | 105.27 |
|
CCC(C=C)=C1CNC2=C1N=NS2 | C=CC(CC)=C1CNc2snnc21 | false | CCC(CC)C1CCC2CCCC21 | C=C1CNc2snnc21 | 193.275 | 55.8067 | 2.3132 | 4 | 1 | 24 | 37.81 |
NC(=S)N1CC2(O)CC2C=C1C=O | NC(=S)N1CC2(O)CC2C=C1C=O | true | CCC1CC2CC2(C)CC1C(C)C | C1=CC2CC2CN1 | 198.247 | 50.6952 | -0.6206 | 3 | 2 | 23 | 66.56 |
CN(CC(C)(C)ON=C)C(=S)NN | C=NOC(C)(C)CN(C)C(=S)NN | false | CCCC(C)(C)CC(C)C(C)CC | 204.299 | 57.2641 | 0.0772 | 4 | 2 | 29 | 62.88 |
|
CC=C(C#N)C1CN(C1)S(N)(=O)=O | CC=C(C#N)C1CN(S(N)(=O)=O)C1 | false | CCC(CC)C1CC(C(C)(C)C)C1 | C1CNC1 | 201.251 | 47.5402 | -0.40842 | 3 | 1 | 24 | 87.19 |
CCNC(C)C(OCC)S(C)(=O)=O | CCNC(C)C(OCC)S(C)(=O)=O | true | CCCC(C)C(CCC)C(C)(C)C | 209.311 | 53.3965 | 0.3916 | 4 | 1 | 32 | 55.4 |
|
CS(=O)(=O)C(=O)C(C=CC=O)C#C | C#CC(C=CC=O)C(=O)S(C)(=O)=O | false | CCCCC(CC)C(C)C(C)(C)C | 200.215 | 47.3778 | -0.4379 | 4 | 0 | 21 | 68.28 |
|
O=S1(=O)C2OC2(C#C)C2CCC1C2 | C#CC12OC1S(=O)(=O)C1CCC2C1 | false | CCC12CC1C(C)(C)C1CCC2C1 | O=S1(=O)C2CCC(C2)C2OC21 | 198.243 | 46.4858 | 0.3118 | 3 | 0 | 23 | 46.67 |
C=C1NS(=O)(=O)CC2OCC2C1=O | C=C1NS(=O)(=O)CC2OCC2C1=O | true | CC1CC(C)(C)CC2CCC2C1C | C=C1NS(=O)(=O)CC2OCC2C1=O | 203.219 | 44.2995 | -0.9828 | 4 | 1 | 22 | 72.47 |
CC1(CCCOC1CN)S(N)(=O)=O | CC1(S(N)(=O)=O)CCCOC1CN | false | CCC1CCCCC1(C)C(C)(C)C | C1CCOCC1 | 208.283 | 49.5406 | -0.8287 | 4 | 2 | 29 | 95.41 |
NC(=N)C1NC(=O)CC2=CSC=C12 | N=C(N)C1NC(=O)Cc2cscc21 | false | CC1CC2CCCC2C(C(C)C)C1 | O=C1Cc2cscc2CN1 | 195.247 | 50.8208 | 0.39747 | 3 | 3 | 22 | 78.97 |
NC(=O)CNCC1=NSN=C1C#C | C#Cc1nsnc1CNCC(N)=O | false | CCC1CCCC1CCCC(C)C | c1cnsn1 | 196.235 | 48.7451 | -0.9057 | 5 | 2 | 21 | 80.9 |
CCOC=C(C=O)C1=C(N)C=NS1 | CCOC=C(C=O)c1sncc1N | false | CCCCC(CC)C1CCCC1C | c1cnsc1 | 198.247 | 52.1934 | 1.3016 | 5 | 1 | 23 | 65.21 |
COS(=O)(=O)CC(=C)C1=CSN=C1 | C=C(CS(=O)(=O)OC)c1cnsc1 | false | CCC(C)(C)CC(C)C1CCCC1 | c1cnsc1 | 219.287 | 51.9438 | 1.1325 | 5 | 0 | 22 | 56.26 |
C=C(CN1SC=NC1=N)C=CC#N | C=C(C=CC#N)Cn1scnc1=N | false | CCCCC(C)CC1CCCC1C | N=c1ncs[nH]1 | 192.247 | 49.8517 | 1.06005 | 5 | 1 | 21 | 65.46 |
CC1NC1CC1C2NS(=O)(=O)OC12 | CC1NC1CC1C2NS(=O)(=O)OC12 | true | CC1CC1CC1C2CC(C)(C)CC12 | O=S1(=O)NC2C(CC3CN3)C2O1 | 204.251 | 45.2092 | -1.0316 | 4 | 2 | 25 | 77.34 |
CC1NNC(=O)CCOCS1(=O)=O | CC1NNC(=O)CCOCS1(=O)=O | true | CC1CCCCC(C)(C)C(C)CC1 | O=C1CCOCS(=O)(=O)CNN1 | 208.239 | 45.0962 | -1.2542 | 5 | 2 | 25 | 84.5 |
CCC=C(C=C)N1SC(C=C1)=NO | C=CC(=CCC)n1ccc(=NO)s1 | false | CCCC(CC)C1CCC(CC)C1 | N=c1cc[nH]s1 | 196.275 | 54.4195 | 2.2764 | 4 | 1 | 25 | 37.52 |
NC1C=NN2CC3=C(C12)C(Cl)=CS3 | NC1C=NN2Cc3scc(Cl)c3C12 | false | CC1CCC2CC3CCC(C)C3C12 | C1=NN2Cc3sccc3C2C1 | 213.693 | 54.0804 | 1.5849 | 4 | 1 | 21 | 41.62 |
CC1OCCC11CN(O)C(=S)NO1 | CC1OCCC12CN(O)C(=S)NO2 | false | CC1CCC2(CCCC2C)CC1C | S=C1NCC2(CCOC2)ON1 | 204.251 | 48.0732 | 0.0449 | 4 | 2 | 25 | 53.96 |
O=CC1=C2CC3C=CCC3C2=CS1 | O=Cc1scc2c1CC1C=CCC21 | false | CCC1CCC2C3CCCC3CC12 | C1=CC2Cc3cscc3C2C1 | 190.267 | 53.3985 | 2.7764 | 2 | 0 | 23 | 17.07 |
CC12CC3OC3C(O1)C2S(N)(=O)=O | CC12CC3OC3C(O1)C2S(N)(=O)=O | true | CC(C)(C)C1C2CC1(C)CC1CC12 | C1C2CC3OC3C1O2 | 205.235 | 43.4512 | -1.0279 | 4 | 1 | 24 | 81.92 |
S=C1NOC2C3C4CCC(C4)C23N1 | S=C1NOC2C3C4CCC(C4)C23N1 | true | CC1CCC2C3C4CCC(C4)C23C1 | S=C1NOC2C3C4CCC(C4)C23N1 | 196.275 | 50.7944 | 0.5628 | 2 | 2 | 25 | 33.29 |
C(OC1=C2OCC2=NS1)C1CCC1 | C1CC(COc2snc3c2OC3)C1 | false | C1CC(CCC2CCC3CCC23)C1 | C1CC(COc2snc3c2OC3)C1 | 197.259 | 49.282 | 2.2144 | 4 | 0 | 24 | 31.35 |
O=C1C2CCN3CC3C2=CS1(=O)=O | O=C1C2CCN3CC3C2=CS1(=O)=O | true | CC1C2CCC3CC3C2CC1(C)C | O=C1C2CCN3CC3C2=CS1(=O)=O | 199.231 | 45.4778 | -0.4706 | 4 | 0 | 22 | 54.22 |
CNC1(C#C)C(CC=C)CS1(=O)=O | C#CC1(NC)C(CC=C)CS1(=O)=O | false | CCCC1CC(C)(C)C1(CC)CC | O=S1(=O)CCC1 | 199.275 | 52.7145 | 0.156 | 3 | 1 | 26 | 46.17 |
CC#CC1=C(C)N(C=C1Cl)C(C)=O | CC#Cc1c(Cl)cn(C(C)=O)c1C | false | CCCC1C(C)CC(C(C)C)C1C | c1cc[nH]c1 | 195.649 | 53.0315 | 2.48142 | 2 | 0 | 23 | 22 |
CCN(O)C(=S)NC=CCC(O)=O | CCN(O)C(=S)NC=CCC(=O)O | false | CCC(C)C(C)CCCCC(C)C | 204.251 | 51.293 | 0.5604 | 3 | 3 | 25 | 72.8 |
|
OC(C#N)C#CS(=O)(=O)C(=O)C=C | C=CC(=O)S(=O)(=O)C#CC(O)C#N | false | CCC(C)CCC(C)(C)C(C)CC | 199.187 | 43.5196 | -1.04082 | 5 | 1 | 18 | 95.23 |
|
NC1=C2C(CNS2(=O)=O)C2NCC12 | NC1=C2C(CNS2(=O)=O)C2NCC12 | true | CC1C2CCC2C2CCC(C)(C)C12 | O=S1(=O)NCC2C1=CC1CNC12 | 201.251 | 46.9066 | -1.6925 | 4 | 3 | 24 | 84.22 |
ON=CS(=O)(=O)C1OC1CC1CC1 | O=S(=O)(C=NO)C1OC1CC1CC1 | false | CCCC(C)(C)C1CC1CC1CC1 | C1CC1CC1CO1 | 205.235 | 45.2003 | 0.3437 | 5 | 1 | 24 | 79.26 |
CC=CNS(=O)(=O)C1=NOCON1 | CC=CNS(=O)(=O)C1=NOCON1 | true | CCCCC(C)(C)C1CCCCC1 | C1=NOCON1 | 207.211 | 44.4772 | -0.7807 | 6 | 2 | 22 | 89.02 |
NC1C2CC3CC1C2NN3C(N)=S | NC(=S)N1NC2C3CC1CC2C3N | false | CC(C)C1CC2C3CC1CC2C3C | C1C2CC3CC1C3NN2 | 198.295 | 53.5255 | -0.8455 | 3 | 3 | 27 | 67.31 |
CN=C1N(O)C(CN)=CC(N)=C1Cl | CN=c1c(Cl)c(N)cc(CN)n1O | false | CCC1CC(C)C(C)C(CC)C1C | N=c1cccc[nH]1 | 202.645 | 50.4173 | -0.0498 | 5 | 3 | 24 | 89.56 |
COC1(C)CCNNC(=S)NC1=N | COC1(C)CCNNC(=S)NC1=N | true | CCC1(C)CCCCC(C)CC1C | N=C1CCCNNC(=S)N1 | 202.283 | 54.6298 | -0.25883 | 4 | 4 | 27 | 69.17 |
C1NC2C=COC(C12)C1=CSC=N1 | C1=CC2NCC2C(c2cscn2)O1 | false | C1CCC(C2CCCC3CCC32)C1 | C1=CC2NCC2C(c2cscn2)O1 | 194.259 | 50.3607 | 1.3161 | 4 | 1 | 23 | 34.15 |
CCN=C1NC(=O)C(Cl)=C(O)N1C | CCN=c1[nH]c(=O)c(Cl)c(O)n1C | false | CCCC1CC(C)C(C)C(C)C1C | N=c1[nH]ccc(=O)[nH]1 | 203.629 | 48.8125 | -0.007 | 4 | 2 | 23 | 70.38 |
O=C1NCC2=C(OC=NN1)SC=C2 | O=C1NCc2ccsc2OC=NN1 | false | CC1CCCCC2CCCC2CC1 | O=C1NCc2ccsc2OC=NN1 | 197.219 | 48.8104 | 0.883 | 4 | 2 | 20 | 62.72 |
COC1=NOC2CC(C1)NS2(=O)=O | COC1=NOC2CC(C1)NS2(=O)=O | true | CCC1CCC2CC(C1)CC2(C)C | O=S1(=O)NC2CC=NOC1C2 | 206.223 | 44.3945 | -0.6156 | 5 | 1 | 23 | 76.99 |
CC1=C(SN=C1)C1=CCC(=N)N1N | Cc1cnsc1C1=CCC(=N)N1N | false | CC1CCC(C2CCCC2C)C1C | N=C1CC=C(c2ccns2)N1 | 194.263 | 53.1981 | 1.34909 | 4 | 2 | 23 | 66 |
CC12CNC1C(=O)S(=O)(=O)C(=C)C2 | C=C1CC2(C)CNC2C(=O)S1(=O)=O | false | CC1CC2(C)CCC2C(C)C1(C)C | C=C1CC2CNC2C(=O)S1(=O)=O | 201.247 | 47.5815 | -0.1767 | 4 | 1 | 24 | 63.24 |
OCCC1COCC2=C1NSC2=O | O=c1s[nH]c2c1COCC2CCO | false | CCCC1CCCC2C(C)CCC12 | O=c1s[nH]c2c1COCC2 | 201.247 | 49.0395 | 0.4326 | 4 | 2 | 24 | 62.32 |
CC1=C2CC3=C(NSC3=O)C2=CS1 | Cc1scc2c1Cc1c-2[nH]sc1=O | false | CC1CCC2C1CC1C(C)CCC12 | O=c1s[nH]c2c1Cc1cscc1-2 | 209.295 | 55.7957 | 2.37752 | 3 | 1 | 20 | 32.86 |
NC(CCS(=O)(=O)N1CCC1)C=C | C=CC(N)CCS(=O)(=O)N1CCC1 | false | CCC(C)CCC(C)(C)C1CCC1 | C1CNC1 | 204.295 | 52.7662 | -0.0747 | 3 | 1 | 29 | 63.4 |
CCCC1=CSN=C1OC=CC#C | C#CC=COc1nscc1CCC | false | CCCCCC1CCCC1CCC | c1cnsc1 | 193.271 | 54.71 | 2.6213 | 3 | 0 | 24 | 22.12 |
NCC12C3CC(OS(=O)(=O)C13)C2N | NCC12C(N)C3CC1C2S(=O)(=O)O3 | false | CCC12C(C)C3CC1C2C(C)(C)C3 | O=S1(=O)OC2CC3C(C2)C31 | 204.251 | 45.1506 | -1.6105 | 5 | 2 | 25 | 95.41 |
OS(=O)(=O)CC=CN1C=NOC=N1 | O=S(=O)(O)CC=CN1C=NOC=N1 | false | CC(C)(C)CCCC1CCCCC1 | C1=NNC=NO1 | 205.195 | 45.4636 | -0.3933 | 6 | 1 | 20 | 91.56 |
CC(=O)C1=C(C)C2=C(O1)SC=C2C | CC(=O)c1oc2scc(C)c2c1C | false | CC(C)C1CC2CCC(C)C2C1C | c1cc2ccsc2o1 | 194.255 | 53.5695 | 3.31374 | 3 | 0 | 23 | 30.21 |
COC1=NSC2=C1N1CCCC1=N2 | COc1nsc2nc3n(c12)CCC3 | false | CCC1CCC2CC3CCCC3C12 | c1nsc2nc3n(c12)CCC3 | 195.247 | 50.278 | 1.4476 | 5 | 0 | 22 | 39.94 |
CCC1=C(N=C(CO)S1)C(C)C#C | C#CC(C)c1nc(CO)sc1CC | false | CCC1CC(CC)C(C(C)CC)C1 | c1cscn1 | 195.287 | 54.6628 | 1.9345 | 3 | 1 | 26 | 33.12 |
O=S1(=O)CC2=CN3N=NC=C3C2N1 | O=S1(=O)CC2=Cn3nncc3C2N1 | false | CC1(C)CC2CC3CCCC3C2C1 | O=S1(=O)CC2=Cn3nncc3C2N1 | 198.207 | 43.9585 | -0.8933 | 5 | 1 | 19 | 76.88 |
C=CC1=C2ONC(=S)NNC2=CN1 | C=Cc1[nH]cc2[nH][nH]c(=S)[nH]oc12 | false | CCC1CCC2CCC(C)CCC12 | S=c1[nH][nH]c2c[nH]cc2o[nH]1 | 196.235 | 52.1698 | 2.24209 | 2 | 4 | 21 | 76.3 |
[O-][N+](=O)C1=NSC=C1C(=C)CC=O | C=C(CC=O)c1csnc1[N+](=O)[O-] | false | CCCC(C)C1CCCC1C(C)C | c1cnsc1 | 198.203 | 48.4834 | 1.6535 | 5 | 0 | 19 | 73.1 |
CCC1OS(=O)(=O)NC1C1(C)CO1 | CCC1OS(=O)(=O)NC1C1(C)CO1 | true | CCC1CC(C)(C)CC1C1(C)CC1 | O=S1(=O)NC(C2CO2)CO1 | 207.251 | 45.3645 | -0.2129 | 4 | 1 | 26 | 67.93 |
CCC1(C)CCN(NC1)S(N)(=O)=O | CCC1(C)CCN(S(N)(=O)=O)NC1 | false | CCC1(C)CCC(C(C)(C)C)CC1 | C1CCNNC1 | 207.299 | 50.8309 | -0.1835 | 3 | 2 | 30 | 75.43 |
CC1CC2(CN2C(=S)N1N)C(C)=C | C=C(C)C12CC(C)N(N)C(=S)N1C2 | false | CC1CC2(C(C)C)CC2C(C)C1C | S=C1NCCC2CN12 | 197.307 | 56.9544 | 0.8697 | 2 | 1 | 28 | 32.27 |
OCC=C1OC(CO)C(=C)S1(=O)=O | C=C1C(CO)OC(=CCO)S1(=O)=O | false | CCCC1CC(CC)C(C)C1(C)C | C=C1COC(=C)S1(=O)=O | 206.219 | 45.1874 | -0.8603 | 5 | 2 | 23 | 83.83 |
CC12CC3(CN=C1N3)S(=O)(=O)CO2 | CC12CC3(CN=C1N3)S(=O)(=O)CO2 | true | CC12CCC(C)(C)C3(CCC1C3)C2 | O=S1(=O)COC2CC13CN=C2N3 | 202.235 | 46.0625 | -0.7507 | 5 | 1 | 23 | 67.76 |
CCC(CC#C)N1SN=C(N)C1=O | C#CCC(CC)n1snc(N)c1=O | false | CCCC(CC)C1CCC(C)C1C | O=c1cns[nH]1 | 197.263 | 53.5644 | 0.8614 | 5 | 1 | 24 | 60.91 |
CC1CC(C1)ON1N=CC(Cl)=C1N | CC1CC(On2ncc(Cl)c2N)C1 | false | CC1CC(CC2CCC(C)C2C)C1 | c1cnn(OC2CCC2)c1 | 201.657 | 50.4154 | 1.3458 | 4 | 1 | 25 | 53.07 |
CC(OCC#N)S(=O)(=O)NC(C)=N | CC(=N)NS(=O)(=O)C(C)OCC#N | false | CCCCC(C)C(C)(C)CC(C)C | 205.239 | 46.4832 | -0.21085 | 5 | 2 | 24 | 103.04 |
|
CC1=C(Cl)C=C2NC3CC3N2C1=O | Cc1c(Cl)cc2n(c1=O)C1CC1N2 | false | CC1CC2CC3CC3C2C(C)C1C | O=c1cccc2n1C1CC1N2 | 196.637 | 51.5137 | 1.54902 | 3 | 1 | 22 | 34.03 |
CS(=O)(=O)CC1C2CN(O)C(=O)C12 | CS(=O)(=O)CC1C2CN(O)C(=O)C21 | false | CC1CC2C(CC(C)(C)C)C2C1C | O=C1NCC2CC12 | 205.235 | 43.6803 | -0.8754 | 4 | 1 | 24 | 74.68 |
O=C1C2CC3=C(SC=C3)C2C1C#N | N#CC1C(=O)C2Cc3ccsc3C12 | false | CCC1C(C)C2CC3CCCC3C12 | O=C1CC2c3sccc3CC12 | 189.239 | 48.364 | 1.72648 | 3 | 0 | 20 | 40.86 |
CN1NS(=O)(=O)OC2=C1NC=C2C | Cc1c[nH]c2c1OS(=O)(=O)NN2C | false | CC1CC(C)(C)CC2C(C)CCC12 | O=S1(=O)NNc2[nH]ccc2O1 | 203.223 | 46.6162 | -0.09888 | 4 | 2 | 22 | 74.43 |
CCNCC1=CN(OC=C)C(=N)S1 | C=COn1cc(CNCC)sc1=N | false | CCCCC1CC(C)C(CCC)C1 | N=c1[nH]ccs1 | 199.279 | 52.3214 | 0.71067 | 5 | 2 | 26 | 50.04 |
OCC(CCC1=CSC=N1)NN=C | C=NNC(CO)CCc1cscn1 | false | CCCC(CC)CCC1CCCC1 | c1cscn1 | 199.279 | 53.9935 | 0.6418 | 5 | 2 | 26 | 57.51 |
C=COC1=NNS(=O)(=O)COC=C1 | C=COC1=NNS(=O)(=O)COC=C1 | true | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)COC=CC=NN1 | 204.207 | 45.8645 | -0.1192 | 5 | 1 | 21 | 76.99 |
NCC(CN)C1=C(Cl)C=NOC1=O | NCC(CN)c1c(Cl)cnoc1=O | false | CCC(CC)C1C(C)CCCC1C | O=c1cccno1 | 203.629 | 48.6328 | -0.3108 | 5 | 2 | 23 | 95.14 |
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