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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1C2CCN(C2)C1C1=CSN=C1 | OC1C2CCN(C2)C1c1cnsc1 | false | CC1C2CCC(C2)C1C1CCCC1 | c1nscc1C1CC2CCN1C2 | 196.275 | 50.5418 | 0.8806 | 4 | 1 | 25 | 36.36 |
OCCOCC1(O)CCCS1(=O)=O | O=S1(=O)CCCC1(O)COCCO | false | CCCCCC1(C)CCCC1(C)C | O=S1(=O)CCCC1 | 210.251 | 45.8754 | -1.1075 | 5 | 2 | 27 | 83.83 |
N=C(N=CN1CC1)N1SC=CC1=O | N=C(N=CN1CC1)n1sccc1=O | false | CC1CCCC1C(C)CCC1CC1 | N=C(N=CN1CC1)n1sccc1=O | 196.235 | 51.7687 | 0.03657 | 4 | 1 | 21 | 61.22 |
C=CC12CS(=O)(=O)C(=O)C1C=NO2 | C=CC12CS(=O)(=O)C(=O)C1C=NO2 | true | CCC12CCCC1C(C)C(C)(C)C2 | O=C1C2C=NOC2CS1(=O)=O | 201.203 | 44.7888 | -0.5016 | 5 | 0 | 20 | 72.8 |
CC1C(=O)C2CC1(NC(=S)N2)C#C | C#CC12CC(NC(=S)N1)C(=O)C2C | false | CCC12CC(C)CC(C1)C(C)C2C | O=C1CC2CC1NC(=S)N2 | 194.259 | 53.0094 | -0.1864 | 2 | 2 | 23 | 41.13 |
CCC1C(C)NC(=S)NC(=C)C1C | C=C1NC(=S)NC(C)C(CC)C1C | false | CCC1C(C)CC(C)CC(C)C1C | C=C1CCCNC(=S)N1 | 198.335 | 60.4164 | 2.0286 | 1 | 2 | 31 | 24.06 |
CCC12NC(=S)NCC1(O)CC2=O | CCC12NC(=S)NCC1(O)CC2=O | true | CCC12CC(C)CCC1(C)CC2C | O=C1CC2CNC(=S)NC12 | 200.263 | 51.3322 | -0.6832 | 3 | 3 | 25 | 61.36 |
CS(=O)(=O)ON=CC12CC(C1)C=C2 | CS(=O)(=O)ON=CC12C=CC(C1)C2 | false | CC(C)(C)CCCC12CCC(C1)C2 | C1=CC2CC1C2 | 201.247 | 48.7178 | 0.9146 | 4 | 0 | 24 | 55.73 |
CC(NC(=S)NO)C1=C(C)SC=C1 | Cc1sccc1C(C)NC(=S)NO | false | CCC(C)CC(C)C1CCCC1C | c1ccsc1 | 216.331 | 58.1269 | 1.97082 | 3 | 3 | 25 | 44.29 |
CN(C(CC1(C)CC1)C=C)C(N)=S | C=CC(CC1(C)CC1)N(C)C(N)=S | false | CCC(CC1(C)CC1)C(C)C(C)C | C1CC1 | 198.335 | 60.4914 | 1.9066 | 1 | 1 | 31 | 29.26 |
CC1NC2C(C=NOS2(=O)=O)C1N | CC1NC2C(C=NOS2(=O)=O)C1N | true | CC1CC2C(CCCC2(C)C)C1C | O=S1(=O)ON=CC2CCNC21 | 205.239 | 46.3479 | -1.4065 | 6 | 2 | 24 | 93.78 |
C=CC1C2CC3=C(C=NS3)N=CN12 | C=CC1C2Cc3sncc3N=CN12 | false | CCC1C2CCC3CCCC3CC12 | C1=Nc2cnsc2CC2CN12 | 191.259 | 53.582 | 1.5978 | 4 | 0 | 22 | 28.26 |
OS(=O)(=O)C=CC1NN(C=N)C=C1 | N=CN1C=CC(C=CS(=O)(=O)O)N1 | false | CCC1CCC(CCC(C)(C)C)C1 | C1=CNNC1 | 203.223 | 47.375 | -0.30253 | 4 | 3 | 22 | 93.49 |
C=NN=C1SC=CN1C(=O)C1CO1 | C=NN=c1sccn1C(=O)C1CO1 | false | CCCC1CCCC1C(C)C1CC1 | N=c1sccn1C(=O)C1CO1 | 197.219 | 47.7875 | 0.1049 | 6 | 0 | 20 | 59.25 |
CCC1(OCCNS1(=O)=O)C=CC | CC=CC1(CC)OCCNS1(=O)=O | false | CCCC1(CC)CCCCC1(C)C | O=S1(=O)COCCN1 | 205.279 | 50.7105 | 0.6184 | 3 | 1 | 28 | 55.4 |
CN1C=C(SC1=N)C=CC=C(C)C | CC(C)=CC=Cc1cn(C)c(=N)s1 | false | CC(C)CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 194.303 | 57.6097 | 2.54547 | 3 | 1 | 27 | 28.78 |
CNC(C#CC#CC)S(=O)(=O)CO | CC#CC#CC(NC)S(=O)(=O)CO | false | CCCCCC(CC)C(C)(C)CC | 201.247 | 50.0793 | -1.0768 | 4 | 2 | 24 | 66.4 |
|
NC1C2C3=CC1(C=C3)C1=NSC=C21 | NC1C2C3=CC1(C=C3)c1nscc12 | false | CC1C2C3CCC1(C3)C1CCCC21 | C1=CC23C=C1C(C2)c1csnc13 | 188.255 | 51.7314 | 1.3152 | 3 | 1 | 21 | 38.91 |
CC1NC1C1=CC=C(S1)C=CNN | CC1NC1c1ccc(C=CNN)s1 | false | CCCCC1CCC(C2CC2C)C1 | c1csc(C2CN2)c1 | 195.291 | 56.0148 | 1.2149 | 4 | 3 | 26 | 59.99 |
COC1=NSC(N)=C1OC(=C)C=C | C=CC(=C)Oc1c(OC)nsc1N | false | CCC(C)CC1C(C)CCC1CC | c1cnsc1 | 198.247 | 53.0434 | 1.8124 | 5 | 1 | 23 | 57.37 |
CCC1=C(Cl)C(=NC)N(N)C(=O)O1 | CCc1oc(=O)n(N)c(=NC)c1Cl | false | CCC1CC(C)C(C)C(CC)C1C | N=c1ccoc(=O)[nH]1 | 203.629 | 48.9934 | -0.0986 | 5 | 1 | 23 | 73.52 |
CON(C1(CC1)C(C)=O)S(N)(=O)=O | CON(C1(C(C)=O)CC1)S(N)(=O)=O | false | CCC(C(C)(C)C)C1(C(C)C)CC1 | C1CC1 | 208.239 | 44.6012 | -0.8251 | 4 | 1 | 25 | 89.7 |
CC1CC2C=CCN2S(=O)(=O)CO1 | CC1CC2C=CCN2S(=O)(=O)CO1 | true | CC1CCC(C)(C)C2CCCC2C1 | O=S1(=O)COCCC2C=CCN21 | 203.263 | 48.5848 | 0.3229 | 3 | 0 | 26 | 46.61 |
CCC1C(C(C#C)S(C)(=O)=O)N1C | C#CC(C1C(CC)N1C)S(C)(=O)=O | false | CCC1C(C)C1C(CC)C(C)(C)C | C1CN1 | 201.291 | 53.0948 | 0.1254 | 3 | 0 | 28 | 37.15 |
O=CC12C=CCC11CNS(=O)(=O)N21 | O=CC12C=CCC13CNS(=O)(=O)N23 | false | CCC12CCCC13CCC(C)(C)C23 | O=S1(=O)NCC23CC=CC2N31 | 200.219 | 44.0445 | -1.2136 | 3 | 1 | 21 | 66.25 |
CC1C=CN(OC11COC1)C(N)=S | CC1C=CN(C(N)=S)OC12COC2 | false | CC(C)C1CCC(C)C2(CCC2)C1 | C1=CNOC2(C1)COC2 | 200.263 | 51.5634 | 0.396 | 3 | 1 | 25 | 47.72 |
CN1C2=C(CC1(C)CO)SC(=N)N2 | CN1c2[nH]c(=N)sc2CC1(C)CO | false | CCC1(C)CC2CC(C)CC2C1C | N=c1[nH]c2c(s1)CCN2 | 199.279 | 52.1222 | 0.29897 | 4 | 3 | 26 | 63.11 |
CON=CNC(=CC)C1=NC=CS1 | CC=C(NC=NOC)c1nccs1 | false | CCCCCC(CC)C1CCCC1 | c1cscn1 | 197.263 | 54.4017 | 1.6832 | 4 | 1 | 24 | 46.51 |
C=CS(=O)(=O)C1=CNC(=N)C2NC12 | C=CS(=O)(=O)C1=CNC(=N)C2NC12 | true | CCC(C)(C)C1CCC(C)C2CC21 | N=C1NC=CC2NC12 | 199.235 | 48.7739 | -0.69303 | 4 | 3 | 22 | 91.96 |
CN1CC2CC2C1(C)C1=CSN=C1 | CN1CC2CC2C1(C)c1cnsc1 | false | CC1CC2CC2C1(C)C1CCCC1 | c1nscc1C1NCC2CC21 | 194.303 | 53.693 | 1.9398 | 3 | 0 | 27 | 16.13 |
NCCC#CC=CCC1=NSC=N1 | NCCC#CC=CCc1ncsn1 | false | CCCCCCCCC1CCCC1 | c1ncsn1 | 193.275 | 54.2004 | 0.989 | 4 | 1 | 24 | 51.8 |
C1OC2=C(C=NS2)C11COC=CC1 | C1=COCC2(C1)COc1sncc12 | false | C1CCC2(CC1)CCC1CCCC12 | C1=COCC2(C1)COc1sncc12 | 195.243 | 48.996 | 1.7073 | 4 | 0 | 22 | 31.35 |
CC12CC(=O)C1C(C=O)S(=O)(=O)N2 | CC12CC(=O)C1C(C=O)S(=O)(=O)N2 | true | CCC1C2C(C)CC2(C)CC1(C)C | O=C1CC2NS(=O)(=O)CC12 | 203.219 | 43.4265 | -1.1654 | 4 | 1 | 22 | 80.31 |
COCC(=C)CC=NOS(C)(=O)=O | C=C(CC=NOS(C)(=O)=O)COC | false | CCCC(C)CCCCC(C)(C)C | 207.251 | 50.0538 | 0.5411 | 5 | 0 | 26 | 64.96 |
|
NC(=S)N1CC2(CC=O)CC2C=N1 | NC(=S)N1CC2(CC=O)CC2C=N1 | true | CCCC12CC(C(C)C)CCC1C2 | C1=NNCC2CC12 | 197.263 | 53.2044 | 0.1267 | 3 | 1 | 24 | 58.69 |
OC1C2CC2CNNC(=O)S1(=O)=O | O=C1NNCC2CC2C(O)S1(=O)=O | false | CC1CCCC2CC2C(C)C1(C)C | O=C1NNCC2CC2CS1(=O)=O | 206.223 | 43.058 | -1.4165 | 5 | 3 | 23 | 95.5 |
CC1C2CC(CS1(=O)=O)N1CCC21 | CC1C2CC(CS1(=O)=O)N1CCC21 | true | CC1C2CC(CC1(C)C)C1CCC12 | O=S1(=O)CC2CC(C1)N1CCC21 | 201.291 | 50.2548 | 0.2661 | 3 | 0 | 28 | 37.38 |
COC1=C(SC2=C1N=C(N)S2)C=O | COc1c(C=O)sc2sc(N)nc12 | false | CCC1CC2CC(C)CC2C1CC | c1cc2ncsc2s1 | 214.271 | 53.8489 | 1.7611 | 6 | 1 | 19 | 65.21 |
CC1C(CC(C)=COS1(=O)=O)C=O | CC1=COS(=O)(=O)C(C)C(C=O)C1 | false | CCC1CC(C)CCC(C)(C)C1C | O=S1(=O)CCCC=CO1 | 204.247 | 47.3948 | 0.8439 | 4 | 0 | 25 | 60.44 |
O=C1CC2=C(N=CS2)C(=CO1)C#C | C#CC1=COC(=O)Cc2scnc21 | false | CCC1CCC(C)CC2CCCC12 | O=C1Cc2scnc2C=CO1 | 191.211 | 48.72 | 1.2165 | 4 | 0 | 18 | 39.19 |
N=CN1C(=S)NCC2CC=CC=C12 | N=CN1C(=S)NCC2CC=CC=C21 | false | CCC1C(C)CCC2CCCCC21 | S=C1NCC2CC=CC=C2N1 | 193.275 | 56.5534 | 1.24357 | 2 | 2 | 24 | 39.12 |
CC(C)C#CS(=O)(=O)C1CC1C=C | C=CC1CC1S(=O)(=O)C#CC(C)C | false | CCC1CC1C(C)(C)CCC(C)C | C1CC1 | 198.287 | 53.6258 | 1.5926 | 2 | 0 | 27 | 34.14 |
CNC(C)C#CC1=C(Cl)C=C(C)O1 | CNC(C)C#Cc1oc(C)cc1Cl | false | CCC(C)CCC1CC(C)CC1C | c1ccoc1 | 197.665 | 53.8547 | 2.20082 | 2 | 1 | 25 | 25.17 |
CC1C(C2CN2)C2N1C(=S)NC2=O | CC1C(C2CN2)C2C(=O)NC(=S)N12 | false | CC1CC(C)C2C1C(C)C2C1CC1 | O=C1NC(=S)N2CC(C3CN3)C12 | 197.263 | 51.1104 | -0.9382 | 3 | 2 | 24 | 54.28 |
CCC1=NC=C(N)C2=C1NC(=S)N2 | CCc1ncc(N)c2[nH]c(=S)[nH]c12 | false | CCC1CCC(C)C2CC(C)CC12 | S=c1[nH]c2ccncc2[nH]1 | 194.263 | 55.0688 | 1.76509 | 3 | 3 | 23 | 70.49 |
NC(=N)C=C1CNC(=S)N2CCC12 | N=C(N)C=C1CNC(=S)N2CCC12 | false | CC(C)CC1CCC(C)C2CCC12 | C=C1CNC(=S)N2CCC12 | 196.279 | 55.7088 | -0.18883 | 2 | 3 | 25 | 65.14 |
CC1=C(SN=C1)C1=NC(CN)=CS1 | Cc1cnsc1-c1nc(CN)cs1 | false | CCC1CCC(C2CCCC2C)C1 | c1cc(-c2nccs2)sn1 | 211.315 | 55.8504 | 2.03372 | 5 | 1 | 22 | 51.8 |
OCC1(CC1)S(=O)(=O)C1=NNCC1 | O=S(=O)(C1=NNCC1)C1(CO)CC1 | false | CCC1(C(C)(C)C2CCCC2)CC1 | O=S(=O)(C1=NNCC1)C1CC1 | 204.251 | 48.0253 | -0.7671 | 5 | 2 | 25 | 78.76 |
CN1C=C(CC1C(O)=O)S(C)(=O)=O | CN1C=C(S(C)(=O)=O)CC1C(=O)O | false | CC(C)C1CC(C(C)(C)C)CC1C | C1=CNCC1 | 205.235 | 46.7306 | -0.3389 | 4 | 1 | 24 | 74.68 |
CC(O)(C=C)C1CCN1S(N)(=O)=O | C=CC(C)(O)C1CCN1S(N)(=O)=O | false | CCC(C)(C)C1CCC1C(C)(C)C | C1CNC1 | 206.267 | 49.039 | -0.7988 | 3 | 2 | 27 | 83.63 |
CC1=C(O)N=CN1N=CS(O)(=O)=O | Cc1c(O)ncn1N=CS(=O)(=O)O | false | CC1CCC(CCC(C)(C)C)C1C | c1c[nH]cn1 | 205.195 | 44.0674 | -0.42368 | 6 | 2 | 20 | 104.78 |
CC(=C(C#C)C#N)C1=NC(N)=NS1 | C#CC(C#N)=C(C)c1nc(N)ns1 | false | CCC(CC)C(C)C1CCC(C)C1 | c1ncsn1 | 190.231 | 51.3614 | 1.05058 | 5 | 1 | 19 | 75.59 |
O=C1SN2CCC3=C(C=CS3)C2=C1 | O=c1cc2n(s1)CCc1sccc1-2 | false | CC1CC2CCC3CCCC3C2C1 | O=c1cc2n(s1)CCc1sccc1-2 | 209.295 | 55.596 | 2.1944 | 4 | 0 | 20 | 22 |
COC=CC1NC(=S)N2OCCC12 | COC=CC1NC(=S)N2OCCC12 | true | CCCCC1CC(C)C2CCCC12 | S=C1NCC2CCON12 | 200.263 | 51.8667 | 0.4091 | 3 | 1 | 25 | 33.73 |
CC1=CCCC2CCC12S(O)(=O)=O | CC1=CCCC2CCC12S(=O)(=O)O | false | CC1CCCC2CCC12C(C)(C)C | C1=CC2CCC2CC1 | 202.275 | 49.9946 | 1.7631 | 2 | 1 | 27 | 54.37 |
OC1CS(=O)(=O)N(O)C11CC1C=C | C=CC1CC12C(O)CS(=O)(=O)N2O | false | CCC1CC12C(C)CC(C)(C)C2C | O=S1(=O)CCC2(CC2)N1 | 205.235 | 44.4541 | -0.6734 | 4 | 2 | 24 | 77.84 |
CN1CCC1C1=CS(=O)(=O)N=C1C | CC1=NS(=O)(=O)C=C1C1CCN1C | false | CC1CCC1C1CC(C)(C)CC1C | O=S1(=O)C=C(C2CCN2)C=N1 | 200.263 | 51.1468 | 0.3787 | 3 | 0 | 25 | 49.74 |
O=CC1C=CCC1C1CNC(=S)N1 | O=CC1C=CCC1C1CNC(=S)N1 | true | CCC1CCCC1C1CCC(C)C1 | S=C1NCC(C2CC=CC2)N1 | 196.275 | 54.3254 | 0.2239 | 2 | 2 | 25 | 41.13 |
CC1=C(C=C(N)N1)C1=C(C)N=NS1 | Cc1nnsc1-c1cc(N)[nH]c1C | false | CC1CC(C)C(C2CCCC2C)C1 | c1cc(-c2cnns2)c[nH]1 | 194.263 | 53.5821 | 1.73224 | 4 | 2 | 23 | 67.59 |
CCOC(CC1=NNSC1=O)OC | CCOC(Cc1n[nH]sc1=O)OC | false | CCCC(CC)CC1CCCC1C | O=c1cn[nH]s1 | 204.251 | 48.8617 | 0.3829 | 5 | 1 | 25 | 64.21 |
CC=C1N=CNCCON1C(N)=S | CC=C1N=CNCCON1C(N)=S | true | CCC1CCCCCCC1C(C)C | C=C1N=CNCCON1 | 200.267 | 54.8281 | -0.0436 | 4 | 2 | 25 | 62.88 |
CC12CN(CC1O2)NC(=S)NC=C | C=CNC(=S)NN1CC2OC2(C)C1 | false | CCCC(C)CC1CC2CC2(C)C1 | C1NCC2OC12 | 199.279 | 53.9174 | -0.0179 | 3 | 2 | 26 | 39.83 |
OCC1C2C(O)CC2C(O)S1(=O)=O | O=S1(=O)C(O)C2CC(O)C2C1CO | false | CCC1C2C(C)CC2C(C)C1(C)C | O=S1(=O)CC2CCC2C1 | 208.235 | 43.4042 | -1.9089 | 5 | 3 | 25 | 94.83 |
CN(C1=CC=CS1)C1=NC(O)=CS1 | CN(c1cccs1)c1nc(O)cs1 | false | CC1CCC(C(C)C2CCCC2)C1 | c1csc(Nc2nccs2)c1 | 212.299 | 56.1608 | 2.6781 | 5 | 1 | 21 | 36.36 |
CCS(=O)(=O)C(=O)C1C(C)CN1C | CCS(=O)(=O)C(=O)C1C(C)CN1C | true | CCC(C)(C)C(C)C1C(C)CC1C | C1CNC1 | 205.279 | 50.0498 | -0.1022 | 4 | 0 | 28 | 54.45 |
CC=CC(=C)C1(C)CC1S(C)(=O)=O | C=C(C=CC)C1(C)CC1S(C)(=O)=O | false | CCCC(C)C1(C)CC1C(C)(C)C | C1CC1 | 200.303 | 55.3098 | 1.9419 | 2 | 0 | 29 | 34.14 |
CON=C1NS(=O)(=O)C(C)(C)C1=O | CON=C1NS(=O)(=O)C(C)(C)C1=O | true | CCCC1CC(C)(C)C(C)(C)C1C | N=C1NS(=O)(=O)CC1=O | 206.223 | 45.5855 | -0.773 | 5 | 1 | 23 | 84.83 |
C=CCN1N=CC=C1C1=NSC=N1 | C=CCn1nccc1-c1ncsn1 | false | CCCC1CCCC1C1CCCC1 | c1cc(-c2ncsn2)[nH]n1 | 192.247 | 51.327 | 1.5876 | 5 | 0 | 21 | 43.6 |
CC(=O)N1CC2=CNC=C2S1(=O)=O | CC(=O)N1Cc2c[nH]cc2S1(=O)=O | false | CC(C)C1CC2CCCC2C1(C)C | O=S1(=O)NCc2c[nH]cc21 | 200.219 | 44.2025 | 0.0655 | 3 | 1 | 21 | 70.24 |
CNC1=C(C=CCC1O)S(O)(=O)=O | CNC1=C(S(=O)(=O)O)C=CCC1O | false | CCC1C(C)CCCC1C(C)(C)C | C1=CCCC=C1 | 205.235 | 47.3981 | -0.374 | 4 | 3 | 24 | 86.63 |
CC1=NN=C2C(CCOS2(=O)=O)=N1 | Cc1nnc2c(n1)CCOS2(=O)=O | false | CC1CCC2C(CCCC2(C)C)C1 | O=S1(=O)OCCc2ncnnc21 | 201.207 | 41.4058 | -0.55858 | 6 | 0 | 20 | 82.04 |
ON1CC2C(C=CNC1=S)N2C=N | N=CN1C2C=CNC(=S)N(O)CC21 | false | CCC1C2CCCC(C)C(C)CC12 | S=C1NC=CC2NC2CN1 | 198.251 | 51.5649 | -0.26073 | 3 | 3 | 23 | 62.36 |
CC1CNC2CC(C=C2C)S1(=O)=O | CC1=CC2CC1NCC(C)S2(=O)=O | false | CC1CC2CC1CCC(C)C2(C)C | O=S1(=O)CCNC2C=CC1C2 | 201.291 | 52.3345 | 0.4801 | 3 | 1 | 28 | 46.17 |
OCC1=NN2C(C1)=CSC2=NC=O | O=CN=c1scc2n1N=C(CO)C2 | false | CCCC1CCC2CC(CC)CC12 | N=c1scc2n1N=CC2 | 197.219 | 47.5588 | -0.6408 | 5 | 1 | 20 | 66.95 |
OC1C2CC(=C)C(ON=C2)S1(=O)=O | C=C1CC2C=NOC1S(=O)(=O)C2O | false | CC1CC2CCCC1C(C)(C)C2C | C=C1CC2C=NOC1S(=O)(=O)C2 | 203.219 | 45.5386 | -0.3622 | 5 | 1 | 22 | 75.96 |
CCC1=CC(N)=C(CNCC#C)S1 | C#CCNCc1sc(CC)cc1N | false | CCCCCC1CC(CC)CC1C | c1ccsc1 | 194.303 | 58.6491 | 1.6155 | 3 | 2 | 27 | 38.05 |
NC1CC(OC2=CSC=C2O)C=C1 | NC1C=CC(Oc2cscc2O)C1 | false | CC1CCC(CC2CCCC2C)C1 | C1=CC(Oc2ccsc2)CC1 | 197.259 | 52.1322 | 1.4883 | 4 | 2 | 24 | 55.48 |
CC1C2C3C2S(=O)(=O)CC1NC3=O | CC1C2CS(=O)(=O)C3C(C(=O)N2)C13 | false | CC1CC2CC(C)(C)C3C1C3C2C | O=C1NC2CC3C1C3S(=O)(=O)C2 | 201.247 | 45.6495 | -0.8361 | 3 | 1 | 24 | 63.24 |
O=CC1=CNNC(=S)NCC11CC1 | O=CC1=CNNC(=S)NCC12CC2 | false | CCC1CCCC(C)CCC12CC2 | S=C1NCC2(C=CNN1)CC2 | 197.263 | 52.6861 | -0.1683 | 3 | 3 | 24 | 53.16 |
NC(=S)N1CC2(O)CCC(O)C2O1 | NC(=S)N1CC2(O)CCC(O)C2O1 | true | CC(C)C1CC2C(C)CCC2(C)C1 | C1CC2CNOC2C1 | 204.251 | 48.555 | -1.2684 | 4 | 3 | 25 | 78.95 |
NCC1(CC2=C(O1)C(=N)SN2)C#C | C#CC1(CN)Cc2[nH]sc(=N)c2O1 | false | CCC1(CC)CC2CCC(C)C2C1 | N=c1s[nH]c2c1OCC2 | 195.247 | 49.4748 | -0.17873 | 4 | 3 | 22 | 74.89 |
CN1CC23C=CC4C(ON2C1=S)C34 | CN1CC23C=CC4C(ON2C1=S)C43 | false | CC1CC23CCC4C(CC2C1C)C43 | S=C1NCC23C=CC4C(ON12)C43 | 194.259 | 50.791 | 0.3871 | 2 | 0 | 23 | 15.71 |
COCC1CC(=O)N=C2SC=CN12 | COCC1CC(=O)N=C2SC=CN21 | false | CCCC1CC(C)CC2CCCC12 | O=C1CCN2C=CSC2=N1 | 198.247 | 51.293 | 0.8077 | 4 | 0 | 23 | 41.9 |
CC(C)=CCN(N)C(=S)N(O)C=C | C=CN(O)C(=S)N(N)CC=C(C)C | false | CCC(C)C(C)C(C)CCC(C)C | 201.295 | 56.7449 | 1.2479 | 3 | 2 | 28 | 52.73 |
|
CC12C(O)C1OS(=O)(=O)C2(C)C=O | CC12C(O)C1OS(=O)(=O)C2(C)C=O | true | CCC1(C)C(C)(C)CC2C(C)C21C | O=S1(=O)CC2CC2O1 | 206.219 | 42.3756 | -0.9466 | 5 | 1 | 23 | 80.67 |
CN(C)C1=NSC=C1CC#CC#C | C#CC#CCc1csnc1N(C)C | false | CCCCCC1CCCC1C(C)C | c1cnsc1 | 190.271 | 56.754 | 1.3882 | 3 | 0 | 23 | 16.13 |
CC(N(C)C(=S)NN=C)C(=C)C=O | C=NNC(=S)N(C)C(C)C(=C)C=O | false | CCCC(C)C(C)C(C)C(C)CC | 199.279 | 57.7117 | 0.5519 | 3 | 1 | 26 | 44.7 |
|
CN1C=NS(=O)(=O)C1=CC1CC1O | CN1C=NS(=O)(=O)C1=CC1CC1O | true | CC1CC1CC1C(C)CCC1(C)C | O=S1(=O)N=CNC1=CC1CC1 | 202.235 | 47.3716 | -0.4879 | 4 | 1 | 23 | 69.97 |
CNC1C(CCOCS1(=O)=O)OC | CNC1C(OC)CCOCS1(=O)=O | false | CCC1CCCCC(C)(C)C1CC | O=S1(=O)CCCCOC1 | 209.267 | 48.0005 | -0.6605 | 5 | 1 | 28 | 64.63 |
CC(C)S(=O)(=O)C1=NOC(O1)C=C | C=CC1ON=C(S(=O)(=O)C(C)C)O1 | false | CCC1CCC(C(C)(C)C(C)C)C1 | C1=NOCO1 | 205.235 | 47.6458 | 0.6395 | 5 | 0 | 24 | 64.96 |
CN=C1CN(C)C(=S)N1CC(C)C | CN=C1CN(C)C(=S)N1CC(C)C | true | CCC1CC(C)C(C)C1CC(C)C | N=C1CNC(=S)N1 | 199.323 | 60.131 | 1.203 | 2 | 0 | 30 | 18.84 |
CC1=CN=C(S1)C1=NCCC(=N)N1 | Cc1cnc(C2=NCCC(=N)N2)s1 | false | CC1CCCC(C2CCC(C)C2)C1 | N=C1CCN=C(c2nccs2)N1 | 194.263 | 53.7344 | 1.16869 | 4 | 2 | 23 | 61.13 |
O=S1(=O)CNC2C=CC3CCC3C12 | O=S1(=O)CNC2C=CC3CCC3C21 | false | CC1(C)CCC2CCC3CCC3C21 | O=S1(=O)CNC2C=CC3CCC3C21 | 199.275 | 49.8525 | 0.2951 | 3 | 1 | 26 | 46.17 |
CC(NC(C)C1=CN=NS1)C(O)=O | CC(NC(C)c1cnns1)C(=O)O | false | CC(C)C(C)CC(C)C1CCCC1 | c1csnn1 | 201.251 | 48.5575 | 0.6618 | 5 | 2 | 24 | 75.11 |
CC(C=C)N(C)S(=O)(=O)N1CCC1 | C=CC(C)N(C)S(=O)(=O)N1CCC1 | false | CCC(C)C(C)C(C)(C)C1CCC1 | C1CNC1 | 204.295 | 52.5318 | 0.4432 | 2 | 0 | 29 | 40.62 |
CC1=CC2=C(C=CC1O)C(Cl)=CN2 | CC1=Cc2[nH]cc(Cl)c2C=CC1O | false | CC1CCC2C(C)CCC2CC1C | C1=Cc2cc[nH]c2C=CC1 | 195.649 | 54.4945 | 2.4591 | 1 | 2 | 23 | 36.02 |
CN1CC(C)(C#C)N(C=C)S1(=O)=O | C#CC1(C)CN(C)S(=O)(=O)N1C=C | false | CCC1C(C)(CC)CC(C)C1(C)C | O=S1(=O)NCCN1 | 200.263 | 50.8238 | 0.014 | 2 | 0 | 25 | 40.62 |
CC1CC2C(C(C=O)S2(=O)=O)C1C | CC1CC2C(C1C)C(C=O)S2(=O)=O | false | CCC1C2C(C)C(C)CC2C1(C)C | O=S1(=O)CC2CCCC21 | 202.275 | 48.9948 | 0.643 | 3 | 0 | 27 | 51.21 |
ONS(=O)(=O)C1=CC2C3CC1NC23 | O=S(=O)(NO)C1=CC2C3CC1NC23 | false | CCC(C)(C)C1CC2C3CC1CC32 | C1=CC2C3CC1NC23 | 202.235 | 44.2337 | -0.831 | 4 | 3 | 23 | 78.43 |
ON(CS(=O)(=O)C(C=C)C#C)C=N | C#CC(C=C)S(=O)(=O)CN(O)C=N | false | CCC(C)CC(C)(C)C(CC)CC | 202.235 | 49.014 | -0.15523 | 4 | 2 | 23 | 81.46 |
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