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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NCCCS(=O)(=O)NCC(O)CN | NCCCS(=O)(=O)NCC(O)CN | true | CCCCC(C)(C)CCC(C)CC | 211.287 | 50.5221 | -2.4258 | 5 | 4 | 30 | 118.44 |
|
CC1=C(SN=N1)C#CC(CO)C#N | Cc1nnsc1C#CC(C#N)CO | false | CCC(CC)CCC1CCCC1C | c1csnn1 | 193.231 | 47.7128 | 0.3301 | 5 | 1 | 20 | 69.8 |
CC#CC12CC(C)(N=CN1)S2(=O)=O | CC#CC12CC(C)(N=CN1)S2(=O)=O | true | CCCC12CCCC(C)(C1)C2(C)C | O=S1(=O)C2CC1NC=N2 | 198.247 | 49.7505 | -0.1278 | 4 | 1 | 23 | 58.53 |
CC1CC2(CN)C1C=CNS2(=O)=O | CC1CC2(CN)C1C=CNS2(=O)=O | true | CCC12CC(C)C1CCCC2(C)C | O=S1(=O)NC=CC2CCC21 | 202.279 | 50.2519 | -0.2134 | 3 | 2 | 27 | 72.19 |
N=CN=C1N(SC2=C1CCO2)C=N | N=CN=c1c2c(sn1C=N)OCC2 | false | CCCC1C(CC)CC2CCCC21 | N=c1[nH]sc2c1CCO2 | 196.235 | 50.0364 | 0.44744 | 5 | 2 | 21 | 74.22 |
CCS(=O)(=O)C12OC3CC1NCC23 | CCS(=O)(=O)C12OC3CC1NCC32 | false | CCC(C)(C)C12CC3CC1CCC32 | C1C2NCC3C1OC23 | 203.263 | 46.9625 | -0.4921 | 4 | 1 | 26 | 55.4 |
OC12CC3C4C1CC4S(=O)(=O)C3C2 | O=S1(=O)C2CC3(O)CC2C2C3CC21 | false | CC12CC3C4C1CC4C(C)(C)C3C2 | O=S1(=O)C2CC3CC2C2C3CC21 | 200.259 | 45.7666 | -0.0572 | 3 | 1 | 25 | 54.37 |
CC(N)C=CC1=C(C)SN=C1C=C | C=Cc1nsc(C)c1C=CC(C)N | false | CCC1CCC(C)C1CCC(C)C | c1cnsc1 | 194.303 | 59.6254 | 2.45492 | 3 | 1 | 27 | 38.91 |
ClC1=CC(C=O)=NC2=C1NC(=O)S2 | O=Cc1cc(Cl)c2[nH]c(=O)sc2n1 | false | CCC1CC(C)C2CC(C)CC2C1 | O=c1[nH]c2cccnc2s1 | 214.633 | 50.6382 | 1.4505 | 4 | 1 | 16 | 62.82 |
CN1C2C1S(=O)(=O)ON=CC2CO | CN1C2C(CO)C=NOS(=O)(=O)C21 | false | CCC1CCCC(C)(C)C2C(C)C12 | O=S1(=O)ON=CCC2NC21 | 206.223 | 44.4116 | -1.4192 | 6 | 1 | 23 | 78.97 |
NC(C1=CN=CS1)C1=C(N)C=CO1 | Nc1ccoc1C(N)c1cncs1 | false | CC1CCCC1C(C)C1CCCC1 | c1coc(Cc2cncs2)c1 | 195.247 | 51.2648 | 1.3664 | 5 | 2 | 22 | 78.07 |
C=CC1=NN=C(S1)C(=O)CN1CC1 | C=Cc1nnc(C(=O)CN2CC2)s1 | false | CCC1CCC(C(C)CC2CC2)C1 | O=C(CN1CC1)c1nncs1 | 195.247 | 50.7705 | 0.6794 | 5 | 0 | 22 | 45.86 |
OCCC(=O)CCC1=C(Cl)C=NN1 | O=C(CCO)CCc1[nH]ncc1Cl | false | CCCC(C)CCC1CCCC1C | c1cn[nH]c1 | 202.641 | 48.6285 | 0.9472 | 3 | 2 | 24 | 65.98 |
[O-][N+](=O)C1=NC(C=C)=C(OC=C)S1 | C=COc1sc([N+](=O)[O-])nc1C=C | false | CCCC1CC(C(C)C)CC1CC | c1cscn1 | 198.203 | 49.6844 | 2.2166 | 5 | 0 | 19 | 65.26 |
CCC1OCCC1(C)C1=CSN=N1 | CCC1OCCC1(C)c1csnn1 | false | CCC1CCCC1(C)C1CCCC1 | c1snnc1C1CCOC1 | 198.291 | 51.909 | 1.9947 | 4 | 0 | 27 | 35.01 |
CNN1C(=S)NCC1=CC1(C)CN1 | CNN1C(=S)NCC1=CC1(C)CN1 | true | CCC1C(C)CCC1CC1(C)CC1 | S=C1NCC(=CC2CN2)N1 | 198.295 | 55.9901 | -0.4433 | 3 | 3 | 27 | 49.24 |
O=S1(=O)C2C3CNC4CCC(C14)N23 | O=S1(=O)C2C3CCC2N2C(CN3)C21 | false | CC1(C)C2C3CCC2C2C(CC3)C21 | O=S1(=O)C2C3CCC2N2C(CN3)C21 | 200.263 | 46.9355 | -1.0721 | 4 | 1 | 25 | 49.18 |
CNC1=CC(=CN1)N1CS(=O)(=O)C1 | CNc1cc(N2CS(=O)(=O)C2)c[nH]1 | false | CCC1CCC(C2CC(C)(C)C2)C1 | O=S1(=O)CN(c2cc[nH]c2)C1 | 201.251 | 51.4722 | 0.2062 | 4 | 2 | 24 | 65.2 |
COCCC1CS(=O)(=O)C1CC#C | C#CCC1C(CCOC)CS1(=O)=O | false | CCCCC1CC(C)(C)C1CCC | O=S1(=O)CCC1 | 202.275 | 51.0078 | 0.4594 | 3 | 0 | 27 | 43.37 |
CC1CN=C(C2CO2)N(C1)C(N)=S | CC1CN=C(C2CO2)N(C(N)=S)C1 | false | CC1CCC(C2CC2)C(C(C)C)C1 | C1CN=C(C2CO2)NC1 | 199.279 | 54.6974 | -0.021 | 3 | 1 | 26 | 54.15 |
NC(=S)NCC1CON(C=C)C=N1 | C=CN1C=NC(CNC(N)=S)CO1 | false | CCC1CCC(CCC(C)C)CC1 | C1=NCCON1 | 200.267 | 55.0561 | -0.3928 | 4 | 2 | 25 | 62.88 |
CCN1CC(C1)S(=O)(=O)NN1CC1 | CCN1CC(S(=O)(=O)NN2CC2)C1 | false | CCC1CC(C(C)(C)CC2CC2)C1 | O=S(=O)(NN1CC1)C1CNC1 | 205.283 | 49.5305 | -1.1595 | 4 | 1 | 28 | 52.42 |
CCC1N2CCCC3C2C3S1(=O)=O | CCC1N2CCCC3C2C3S1(=O)=O | true | CCC1C2CCCC3C2C3C1(C)C | O=S1(=O)CN2CCCC3C2C31 | 201.291 | 50.0048 | 0.6137 | 3 | 0 | 28 | 37.38 |
OCC1=C2C(NNC22COC2)=NS1 | OCc1snc2c1C1(COC1)NN2 | false | CCC1CCC2CCC3(CCC3)C12 | c1snc2c1C1(COC1)NN2 | 199.235 | 47.2922 | -0.209 | 6 | 3 | 22 | 66.41 |
NC1CCC1CC(O)C1=CN=NS1 | NC1CCC1CC(O)c1cnns1 | false | CC(CC1CCC1C)C1CCCC1 | c1nnsc1CCC1CCC1 | 199.279 | 50.1852 | 0.6989 | 5 | 2 | 26 | 72.03 |
NCC1=C2C=CN(OC2=CS1)C=N | N=CN1C=Cc2c(csc2CN)O1 | false | CCC1CCC2C(CC)CCC2C1 | C1=Cc2cscc2ON1 | 195.247 | 52.4951 | 1.39397 | 4 | 2 | 22 | 62.34 |
CC1(NC2CS(=O)(=O)COC12)C#N | CC1(C#N)NC2CS(=O)(=O)COC21 | false | CCC1(C)CC2CC(C)(C)CCC21 | O=S1(=O)COC2CNC2C1 | 202.235 | 44.4685 | -0.98842 | 5 | 1 | 23 | 79.19 |
CC1CC1C1N=C2SC=CN2C1=O | CC1CC1C1N=C2SC=CN2C1=O | true | CC1CC1C1CC2CCCC2C1C | O=C1C(C2CC2)N=C2SC=CN12 | 194.259 | 52.071 | 1.4272 | 3 | 0 | 23 | 32.67 |
CN1NCC2CC(C1=O)S(=O)(=O)N2 | CN1NCC2CC(C1=O)S(=O)(=O)N2 | true | CC1CCC2CC(C1C)C(C)(C)C2 | O=C1NNCC2CC1S(=O)(=O)N2 | 205.239 | 45.0212 | -1.9767 | 4 | 2 | 24 | 78.51 |
ON=C1OCC2(CN12)S(=O)(=O)C=C | C=CS(=O)(=O)C12COC(=NO)N1C2 | false | CCC1CCC2(C(C)(C)CC)CC12 | N=C1OCC2CN12 | 204.207 | 43.7273 | -0.668 | 5 | 1 | 21 | 78.97 |
N=C1SNC(C#C)=C1C(C#N)C#N | C#Cc1[nH]sc(=N)c1C(C#N)C#N | false | CCC(CC)C1C(C)CCC1CC | N=c1cc[nH]s1 | 188.215 | 46.4264 | 0.66773 | 4 | 2 | 17 | 87.22 |
NC(=S)NC1(C#C)C2ONC(=O)C12 | C#CC1(NC(N)=S)C2ONC(=O)C21 | false | CCC1(CC(C)C)C2CCC(C)C21 | O=C1NOC2CC12 | 197.219 | 47.9908 | -1.7486 | 3 | 3 | 20 | 76.38 |
CC1CC2N(C1)CC1=C2OC=C1Cl | CC1CC2c3occ(Cl)c3CN2C1 | false | CC1CC2CC3C(C)CCC3C2C1 | c1cc2c(o1)C1CCCN1C2 | 197.665 | 50.65 | 2.8295 | 2 | 0 | 25 | 16.38 |
CCC12CC3=CSN=C3C(N1)C2N | CCC12Cc3csnc3C(N1)C2N | false | CCC12CC3CCCC3C(C1)C2C | c1snc2c1CC1CC2N1 | 195.291 | 52.6921 | 0.8196 | 4 | 2 | 26 | 50.94 |
CC12C=CC(O)C(NS1(=O)=O)C2=C | C=C1C2NS(=O)(=O)C1(C)C=CC2O | false | CC1CCC2(C)C(C)C1CC2(C)C | C=C1C2CC=CC1S(=O)(=O)N2 | 201.247 | 48.5353 | -0.4664 | 3 | 2 | 24 | 66.4 |
CC1OS(=O)(=O)C2CCC(=O)C12C | CC1OS(=O)(=O)C2CCC(=O)C12C | true | CC1CCC2C(C)(C)CC(C)C12C | O=C1CCC2C1COS2(=O)=O | 204.247 | 45.6028 | 0.4727 | 4 | 0 | 25 | 60.44 |
CC(=C)C12CN1C=CS(=O)(=O)C2=C | C=C(C)C12CN1C=CS(=O)(=O)C2=C | false | CC(C)C12CC1CCC(C)(C)C2C | C=C1C2CN2C=CS1(=O)=O | 197.259 | 51.4508 | 1.0302 | 3 | 0 | 24 | 37.15 |
C=C1C=COC1=CN1SC(=O)C=C1 | C=c1ccoc1=Cn1ccc(=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | C=c1ccoc1=Cn1ccc(=O)s1 | 193.227 | 51.922 | 0.1994 | 4 | 0 | 20 | 35.14 |
ON1C=CC2=C1SC1=C2NCCC1 | On1ccc2c3c(sc21)CCCN3 | false | CC1CCC2C1CC1CCCCC12 | c1cc2c3c(sc2[nH]1)CCCN3 | 194.259 | 53.8102 | 2.2982 | 4 | 2 | 23 | 37.19 |
CC1=CNC2=C(Cl)C(O)=C(O)N=C12 | Cc1c[nH]c2c(Cl)c(O)c(O)nc12 | false | CC1CC2C(C)CCC2C(C)C1C | c1cnc2cc[nH]c2c1 | 198.609 | 49.1703 | 1.93592 | 3 | 3 | 20 | 69.14 |
CN(C)C(=S)N1CCC(=NO)C1=N | CN(C)C(=S)N1CCC(=NO)C1=N | true | CCC1CCC(C(C)C(C)C)C1C | N=C1CCNC1=N | 200.267 | 54.5562 | 0.34607 | 4 | 2 | 25 | 62.92 |
C=C1CC(=C)C23CC12COS3(=O)=O | C=C1CC(=C)C23CC12COS3(=O)=O | true | CC1CC(C)C23CC12CCC3(C)C | C=C1CC(=C)C23CC12COS3(=O)=O | 198.243 | 47.5498 | 0.9914 | 3 | 0 | 23 | 43.37 |
OCC1=NSC2=C1C=CC1CCC21 | OCc1nsc2c1C=CC1CCC21 | false | CCC1CCC2C1CCC1CCC12 | C1=CC2CCC2c2sncc21 | 193.271 | 52.5358 | 2.1558 | 3 | 1 | 24 | 33.12 |
NN1C=CC2C3C=CC2C3S1(=O)=O | NN1C=CC2C3C=CC2C3S1(=O)=O | true | CC1CCC2C3CCC2C3C1(C)C | O=S1(=O)NC=CC2C3C=CC2C31 | 198.247 | 47.4842 | -0.1802 | 3 | 1 | 23 | 63.4 |
COCC1=CSN(C=CCO)C1=O | COCc1csn(C=CCO)c1=O | false | CCCCC1CCC(CCC)C1C | O=c1ccs[nH]1 | 201.247 | 51.7078 | 0.5192 | 5 | 1 | 24 | 51.46 |
CC1NC2CC3=C(C12)C(C=O)=CS3 | CC1NC2Cc3scc(C=O)c3C12 | false | CCC1CCC2CC3CC(C)C3C12 | c1cc2c(s1)CC1NCC21 | 193.271 | 52.5372 | 1.5606 | 3 | 1 | 24 | 29.1 |
NC1=C2OC3C=NOC3OC2=CS1 | Nc1scc2c1OC1C=NOC1O2 | false | CC1CCC2CC3CCCC3CC12 | C1=NOC2Oc3cscc3OC12 | 198.203 | 47.1404 | 0.8122 | 6 | 1 | 19 | 66.07 |
CN1OS(=O)(=O)NC(C)(C)CC1=O | CN1OS(=O)(=O)NC(C)(C)CC1=O | true | CC1CC(C)(C)CC(C)(C)CC1C | O=C1CCNS(=O)(=O)ON1 | 208.239 | 44.6065 | -0.6069 | 4 | 1 | 25 | 75.71 |
CCC12CS(=O)(=O)N(N)C=CC1O2 | CCC12CS(=O)(=O)N(N)C=CC1O2 | true | CCC12CC1CCC(C)C(C)(C)C2 | O=S1(=O)CC2OC2C=CN1 | 204.251 | 46.8482 | -0.4332 | 4 | 1 | 25 | 75.93 |
CC1CC2N1N=C(CC=C)S2(=O)=O | C=CCC1=NN2C(C)CC2S1(=O)=O | false | CCCC1CC2C(C)CC2C1(C)C | O=S1(=O)C=NN2CCC21 | 200.263 | 50.8748 | 0.7247 | 4 | 0 | 25 | 49.74 |
C1N=C2SN(NC3=CC1=CS3)C=N2 | C1=NC2=NCc3csc(c3)NN1S2 | false | C1CC2CCC(C2)CC2CCC1C2 | C1=NC2=NCc3csc(c3)NN1S2 | 210.287 | 57.0027 | 1.9367 | 6 | 1 | 19 | 39.99 |
CCN1SC(C=C)=C(C)C1=NC=N | C=Cc1sn(CC)c(=NC=N)c1C | false | CCCC1C(CC)CC(CC)C1C | N=c1ccs[nH]1 | 195.291 | 57.1577 | 2.02869 | 3 | 1 | 26 | 41.14 |
CCN1C(=N)ON=C1CS(O)(=O)=O | CCn1c(CS(=O)(=O)O)noc1=N | false | CCC1C(C)CCC1CC(C)(C)C | N=c1[nH]cno1 | 207.211 | 41.2743 | -0.63673 | 6 | 2 | 22 | 109.18 |
CCC1=CN=C2NS(=O)(=O)OCC12 | CCC1=CN=C2NS(=O)(=O)OCC12 | true | CCC1CCC2CC(C)(C)CCC12 | O=S1(=O)NC2=NC=CC2CO1 | 202.235 | 47.3065 | 0.1732 | 4 | 1 | 23 | 67.76 |
CC1N(C=N)C1(C)S(=O)(=O)C1CC1 | CC1N(C=N)C1(C)S(=O)(=O)C1CC1 | true | CCC1C(C)C1(C)C(C)(C)C1CC1 | O=S(=O)(C1CC1)C1CN1 | 202.279 | 50.4315 | 0.59097 | 3 | 1 | 27 | 61 |
CCC1=C(SC2=C1CCC2=C)C=C | C=Cc1sc2c(c1CC)CCC2=C | false | CCC1CC2C(C)CCC2C1CC | C=C1CCc2ccsc21 | 190.311 | 61.143 | 3.9129 | 1 | 0 | 27 | 0 |
CN1C2CCOC2C1S(=O)(=O)NN | CN1C2CCOC2C1S(=O)(=O)NN | true | CCC(C)(C)C1C(C)C2CCCC21 | C1CC2NCC2O1 | 207.255 | 45.9389 | -1.7915 | 5 | 2 | 26 | 84.66 |
CCCNC1C(C)C2=C(C)SN=C12 | CCCNC1c2nsc(C)c2C1C | false | CCCCC1C(C)C2C(C)CCC12 | c1snc2c1CC2 | 196.319 | 56.3007 | 2.60932 | 3 | 1 | 29 | 24.92 |
OC(CN1C=NC=C(Cl)C1=N)C#C | C#CC(O)Cn1cncc(Cl)c1=N | false | CCC(C)CC1CCCC(C)C1C | N=c1ccnc[nH]1 | 197.625 | 47.9315 | 0.01007 | 4 | 2 | 21 | 61.9 |
N=C1CC(=N)N(C=N1)C1=CSC=C1 | N=C1CC(=N)N(c2ccsc2)C=N1 | false | CC1CCC(C2CCCC2)C(C)C1 | N=C1CC(=N)N(c2ccsc2)C=N1 | 192.247 | 55.3604 | 1.94104 | 3 | 2 | 21 | 63.3 |
CC=CC1CC1C1NC(=S)NC=C1 | CC=CC1CC1C1C=CNC(=S)N1 | false | CCCC1CC1C1CCCC(C)C1 | S=C1NC=CC(C2CC2)N1 | 194.303 | 58.2084 | 1.5586 | 1 | 2 | 27 | 24.06 |
CC1OC2=CC=COCC2S1(=O)=O | CC1OC2=CC=COCC2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)COC2=CC=COCC21 | 202.231 | 46.4298 | 0.5738 | 4 | 0 | 23 | 52.6 |
NN1C=C(N)C=C1OC1=CC=CS1 | Nc1cc(Oc2cccs2)n(N)c1 | false | CC1CC(C)C(CC2CCCC2)C1 | c1c[nH]c(Oc2cccs2)c1 | 195.247 | 53.3878 | 1.6379 | 5 | 2 | 22 | 66.2 |
S=C1NN=CN=C2C=C(ON12)C#C | C#CC1=CC2=NC=NNC(=S)N2O1 | false | CCC1CC2CCCCC(C)C2C1 | S=C1NN=CN=C2C=CON12 | 192.203 | 51.5007 | -0.0194 | 4 | 1 | 17 | 49.22 |
CC1NS(=O)(=O)C2CC2(C)C2OC12 | CC1NS(=O)(=O)C2CC2(C)C2OC12 | true | CC1CC(C)(C)C2CC2(C)C2CC12 | O=S1(=O)NCC2OC2C2CC21 | 203.263 | 46.6905 | -0.1461 | 3 | 1 | 26 | 58.7 |
CNCC1=NSC2=C1N(O)C(C)=N2 | CNCc1nsc2nc(C)n(O)c12 | false | CCCC1CCC2CC(C)C(C)C12 | c1nc2sncc2[nH]1 | 198.251 | 50.0902 | 0.75792 | 6 | 2 | 23 | 62.97 |
CCN=CN(O)C1=C(CN)C=NS1 | CCN=CN(O)c1sncc1CN | false | CCCCC(C)C1CCCC1CC | c1cnsc1 | 200.267 | 53.3039 | 0.8456 | 5 | 2 | 25 | 74.74 |
CC1OC(=O)N(C(N)=S)C(=C)C1=O | C=C1C(=O)C(C)OC(=O)N1C(N)=S | false | CC(C)C1C(C)CC(C)C(C)C1C | C=C1NC(=O)OCC1=O | 200.219 | 48.7144 | 0.1535 | 4 | 1 | 21 | 72.63 |
ClC1=CN2NCCC(CC#N)C2=C1 | N#CCC1CCNn2cc(Cl)cc21 | false | CCCC1CCCC2CC(C)CC12 | c1cc2n(c1)NCCC2 | 195.653 | 51.2577 | 2.08598 | 3 | 1 | 23 | 40.75 |
CC1CN1C1CC(C)=C(C)S1(=O)=O | CC1=C(C)S(=O)(=O)C(N2CC2C)C1 | false | CC1CC1C1CC(C)C(C)C1(C)C | O=S1(=O)C=CCC1N1CC1 | 201.291 | 51.8668 | 1.129 | 3 | 0 | 28 | 37.15 |
CC(C)C1=C(C=NN)N(C)SC1=O | CC(C)c1c(C=NN)n(C)sc1=O | false | CCCC1C(C)CC(C)C1C(C)C | O=c1cc[nH]s1 | 199.279 | 55.4304 | 0.8628 | 5 | 1 | 26 | 60.38 |
CNC1C2CN(CS(=O)(=O)N2)C1C | CNC1C2CN(CS(=O)(=O)N2)C1C | true | CCC1C2CC(CC(C)(C)C2)C1C | O=S1(=O)CN2CCC(C2)N1 | 205.283 | 49.7262 | -1.4624 | 4 | 2 | 28 | 61.44 |
CCC1=C2SN=CN2N(C)C1=NO | CCc1c(=NO)n(C)n2cnsc12 | false | CCC1C(C)C2CCCC2C1CC | N=c1cc2sncn2[nH]1 | 198.251 | 48.7675 | 0.5866 | 6 | 1 | 23 | 54.82 |
CCN(C1C(N)C1C=C)C(=S)NO | C=CC1C(N)C1N(CC)C(=S)NO | false | CCC(C)C(CC)C1C(C)C1CC | C1CC1 | 201.295 | 55.3506 | 0.0837 | 3 | 3 | 28 | 61.52 |
CCN=C1C=C(CO)SN1C(N)=N | CCN=c1cc(CO)sn1C(=N)N | false | CCCC1CC(CC)CC1C(C)C | N=c1ccs[nH]1 | 200.267 | 51.6479 | -0.29593 | 5 | 3 | 25 | 87.39 |
CC(C)=C1COC2=NSC(=NO)N12 | CC(C)=C1COc2nsc(=NO)n21 | false | CCC1CCC2CCC(C(C)C)C12 | C=C1COc2nsc(=N)n21 | 199.235 | 47.5125 | 0.8778 | 6 | 1 | 22 | 59.64 |
NC(=N)C1CC(C1)OS(=O)(=O)C=C | C=CS(=O)(=O)OC1CC(C(=N)N)C1 | false | CCC(C)(C)CC1CC(C(C)C)C1 | C1CCC1 | 204.251 | 48.6279 | 0.19087 | 4 | 2 | 25 | 93.24 |
CN1CC2=CCN(C)CCN2C1=S | CN1CC=C2CN(C)C(=S)N2CC1 | false | CC1CCC2CC(C)C(C)C2CC1 | S=C1NCC2=CCNCCN12 | 197.307 | 57.514 | 0.348 | 2 | 0 | 28 | 9.72 |
C=CC(=NC1=CSC=C1)N1CCC1 | C=CC(=Nc1ccsc1)N1CCC1 | false | CCC(CC1CCCC1)C1CCC1 | C(=Nc1ccsc1)N1CCC1 | 192.287 | 57.801 | 2.6698 | 2 | 0 | 25 | 15.6 |
NCC1=CN2SC(C#C)=C(Cl)C2=C1 | C#Cc1sn2cc(CN)cc2c1Cl | false | CCC1CC2CC(CC)C(C)C2C1 | c1cc2ccsn2c1 | 210.689 | 56.1104 | 2.0942 | 3 | 1 | 20 | 30.43 |
CN(C)C(=S)NC(=C)C=CC(C)=C | C=C(C)C=CC(=C)NC(=S)N(C)C | false | CC(C)CCC(C)CC(C)C(C)C | 196.319 | 62.5147 | 2.0685 | 1 | 1 | 29 | 15.27 |
|
NN=CC1C2OC=CN(C12)C(N)=S | NN=CC1C2OC=CN(C(N)=S)C12 | false | CCCC1C2CCCC(C(C)C)C12 | C1=COC2CC2N1 | 198.251 | 52.5948 | -0.6551 | 4 | 2 | 23 | 76.87 |
NCC1OC(C=C)C(NC(N)=S)=C1 | C=CC1OC(CN)C=C1NC(N)=S | false | CCC1CC(CC)C(CC(C)C)C1 | C1=CCOC1 | 199.279 | 55.9165 | -0.3844 | 3 | 3 | 26 | 73.3 |
CCCC1=CC(Cl)=C(O1)C(O)C#N | CCCc1cc(Cl)c(C(O)C#N)o1 | false | CCCC1CC(C)C(C(C)CC)C1 | c1ccoc1 | 199.637 | 48.2858 | 2.44248 | 3 | 1 | 23 | 57.16 |
CN1C2CC1C1C2C(=C)OS1(=O)=O | C=C1OS(=O)(=O)C2C1C1CC2N1C | false | CC1CC(C)(C)C2C3CC(C3C)C12 | C=C1OS(=O)(=O)C2C3CC(N3)C12 | 201.247 | 46.3788 | -0.0688 | 4 | 0 | 24 | 46.61 |
OC1CCCC=CC2=CSC1=C2Cl | OC1CCCC=Cc2csc1c2Cl | false | CC1CCCCCC2CCC1C2C | C1=Cc2csc(c2)CCCC1 | 214.717 | 57.1738 | 3.632 | 2 | 1 | 24 | 20.23 |
CCC(CC(C=O)C#N)NC(N)=S | CCC(CC(C#N)C=O)NC(N)=S | false | CCC(CC)CC(CC)CC(C)C | 199.279 | 53.7841 | 0.32698 | 3 | 2 | 26 | 78.91 |
|
CC1C2CC(CC3=NN=NS3)C1N2 | CC1C2CC(Cc3nnns3)C1N2 | false | CC1C2CC(CC3CCCC3)C1C2 | C(c1nnns1)C1CC2CC1N2 | 196.279 | 49.3907 | 0.472 | 5 | 1 | 25 | 50.7 |
C=CC1=NSC2=C1OCCCC2=O | C=Cc1nsc2c1OCCCC2=O | false | CCC1CCC2C(C)CCCCC12 | O=C1CCCOc2cnsc21 | 195.243 | 51.2645 | 2.1414 | 4 | 0 | 22 | 39.19 |
COC=C1C2CC2C2=C1C(=O)SN2 | COC=C1c2c([nH]sc2=O)C2CC12 | false | CCCC1C2CC2C2CCC(C)C12 | C=C1c2c([nH]sc2=O)C2CC12 | 195.243 | 50.7737 | 1.5408 | 3 | 1 | 22 | 42.09 |
CC1CC2C(OC2S(C)(=O)=O)C1=C | C=C1C(C)CC2C1OC2S(C)(=O)=O | false | CC1CC2C(CC2C(C)(C)C)C1C | C=C1CCC2COC12 | 202.275 | 49.9158 | 0.9681 | 3 | 0 | 27 | 43.37 |
C=CC#CC1NS(=O)(=O)C1CC=O | C=CC#CC1NS(=O)(=O)C1CC=O | true | CCCCC1CC(C)(C)C1CCC | O=S1(=O)CCN1 | 199.231 | 48.2855 | -0.565 | 3 | 1 | 22 | 63.24 |
CC=C1C=COC1OC1=CC=NS1 | CC=C1C=COC1Oc1ccns1 | false | CCC1CCCC1CC1CCCC1 | C=C1C=COC1Oc1ccns1 | 195.243 | 50.512 | 2.3382 | 4 | 0 | 22 | 31.35 |
C=C1OC=CC11CNC2=C1N=NS2 | C=C1OC=CC12CNc1snnc12 | false | CC1CCCC12CCC1CCCC12 | C=C1OC=CC12CNc1snnc12 | 193.231 | 49.4417 | 1.259 | 5 | 1 | 20 | 47.04 |
CC1=CS(=O)(=O)C2CC1(O)C=CO2 | CC1=CS(=O)(=O)C2CC1(O)C=CO2 | true | CC1CC(C)(C)C2CCCC1(C)C2 | O=S1(=O)C=CC2C=COC1C2 | 202.231 | 46.2566 | 0.3098 | 4 | 1 | 23 | 63.6 |
NCC(=C)C1=COC=C1NC(N)=S | C=C(CN)c1cocc1NC(N)=S | false | CCC(C)C1CCCC1CC(C)C | c1ccoc1 | 197.263 | 57.2045 | 0.907 | 3 | 3 | 24 | 77.21 |
COC=CC(C)C1=NS(=O)(=O)C=N1 | COC=CC(C)C1=NS(=O)(=O)C=N1 | true | CCCCC(C)C1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 202.235 | 50.1598 | 0.5528 | 4 | 0 | 23 | 68.09 |
COC1C=CCNC2=C1SC(C)=C2 | COC1C=CCNc2cc(C)sc21 | false | CCC1CCCCC2CC(C)CC12 | C1=CCc2sccc2NC1 | 195.287 | 56.4357 | 2.72572 | 3 | 1 | 26 | 21.26 |
CC1C2CCC3=C(C=NS3)C(=N)N12 | CC1C2CCc3sncc3C(=N)N12 | false | CC1C2CCCC2CCC2C(C)C12 | N=C1c2cnsc2CCC2CN12 | 193.275 | 52.3527 | 1.48737 | 3 | 1 | 24 | 39.75 |
CN1SC2=NN=CON=CCC1=C2 | CN1SC2=NN=CON=CCC1=C2 | true | CC1CC2CCCCCCCC1C2 | C1=NN=C2C=C(CC=NO1)NS2 | 196.235 | 53.558 | 1.2118 | 6 | 0 | 21 | 49.55 |
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