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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNS(=O)(=O)NC(=C)OC | C=C(NS(=O)(=O)NC)OC | false | CCC(C)CC(C)(C)CC | 166.202 | 37.2642 | -0.8422 | 3 | 2 | 20 | 67.43 |
|
NC=C1COC(=C)S1(=O)=O | C=C1OCC(=CN)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1COC(=C)S1(=O)=O | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
N=C1SNC(CCC#C)=N1 | C#CCCc1nc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 153.21 | 39.4734 | 0.51647 | 3 | 2 | 17 | 52.53 |
CC1=C(O)SC(N1)=NN=C | C=NN=c1[nH]c(C)c(O)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 157.198 | 40.1835 | 0.60652 | 4 | 2 | 17 | 60.74 |
N=C1N=NOC2=CSC=C12 | N=c1nnoc2cscc12 | false | CC1CCCC2CCCC12 | N=c1nnoc2cscc12 | 153.166 | 35.5357 | 0.76377 | 5 | 1 | 13 | 62.77 |
CC(CC1CN1)S(C)(=O)=O | CC(CC1CN1)S(C)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CN1 | 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 56.08 |
CCCC1=NSC(C)=C1N | CCCc1nsc(C)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.254 | 45.2584 | 1.98622 | 3 | 1 | 22 | 38.91 |
CC1=NC2=C(S1)C=NNC2 | Cc1nc2c(s1)C=NNC2 | false | CC1CC2CCCCC2C1 | C1=NNCc2ncsc21 | 153.21 | 41.2847 | 0.88862 | 4 | 1 | 17 | 37.28 |
CC1COC=CNS1(=O)=O | CC1COC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCOC=CN1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
NC1CC(C1)S(=O)(=O)NO | NC1CC(S(=O)(=O)NO)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CCC1 | 166.202 | 34.8394 | -1.2153 | 4 | 3 | 20 | 92.42 |
CC(C)CCC1=CC=NS1 | CC(C)CCc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.266 | 45.273 | 2.7317 | 2 | 0 | 23 | 12.89 |
OC(=O)C1=C(C=NS1)C#C | C#Cc1cnsc1C(=O)O | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.162 | 37.0083 | 0.8226 | 3 | 1 | 13 | 50.19 |
NC1=NSC=C1CCC=O | Nc1nscc1CCC=O | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 40.9114 | 0.8568 | 4 | 1 | 18 | 55.98 |
CCN(C=NN)S(C)(=O)=O | CCN(C=NN)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.218 | 39.9032 | -0.8301 | 4 | 1 | 21 | 75.76 |
|
CN(C)C(=N)C1=CN=CS1 | CN(C)C(=N)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.226 | 42.6297 | 1.03007 | 3 | 1 | 19 | 39.98 |
CC(C)C1=NSC(C=O)=N1 | CC(C)c1nsc(C=O)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 156.21 | 39.3855 | 1.474 | 4 | 0 | 18 | 42.85 |
CCCNC1=CSC(O)=C1 | CCCNc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.238 | 44.7645 | 2.2756 | 3 | 2 | 21 | 32.26 |
CCS(=O)(=O)NN=C(C)N | CCS(=O)(=O)NN=C(C)N | true | CCC(C)(C)CCC(C)C | 165.218 | 39.8929 | -0.7822 | 3 | 2 | 21 | 84.55 |
|
CC(O)C1=C(N)C(Cl)=CS1 | CC(O)c1scc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 177.656 | 44.3752 | 2.037 | 3 | 2 | 18 | 46.25 |
CC1CCOS(=O)(=O)N1N | CC1CCOS(=O)(=O)N1N | true | CC1CCCC(C)(C)C1C | O=S1(=O)NCCCO1 | 166.202 | 34.9772 | -0.7843 | 4 | 1 | 20 | 72.63 |
CN=C1SN2NC=CC2=C1 | CN=c1cc2cc[nH]n2s1 | false | CCC1CC2CCCC2C1 | N=c1cc2cc[nH]n2s1 | 153.21 | 41.1117 | 0.8594 | 3 | 1 | 17 | 32.56 |
CC1(C)CS(=O)(=O)NN=C1 | CC1(C)C=NNS(=O)(=O)C1 | false | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCC=NN1 | 162.214 | 39.1955 | -0.0686 | 3 | 1 | 20 | 58.53 |
CC1=NC(=O)C2=CSN=C12 | CC1=NC(=O)c2csnc21 | false | CC1CC(C)C2CCCC12 | O=C1N=Cc2nscc21 | 152.178 | 38.6555 | 1.1059 | 3 | 0 | 14 | 42.32 |
C=CC12CN1C(=S)NNC2 | C=CC12CNNC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NNCC2CN12 | 155.226 | 43.3704 | -0.3805 | 2 | 2 | 19 | 27.07 |
CN1C=NC2=C1SC=C2O | Cn1cnc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | c1nc2ccsc2[nH]1 | 154.194 | 40.2558 | 1.3404 | 4 | 1 | 16 | 38.05 |
OCC1CCS(=O)(=O)CC1 | O=S1(=O)CCC(CO)CC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCCC1 | 164.226 | 38.4636 | -0.1965 | 3 | 1 | 22 | 54.37 |
CN=C1OCS(=O)(=O)N1C | CN=C1OCS(=O)(=O)N1C | true | CCC1CCC(C)(C)C1C | N=C1NS(=O)(=O)CO1 | 164.186 | 35.9938 | -0.7785 | 4 | 0 | 18 | 58.97 |
CC1NCC2=C1SC(=N)N2 | CC1NCc2[nH]c(=N)sc21 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CNC2 | 155.226 | 39.7791 | 0.71987 | 3 | 3 | 19 | 51.67 |
CC1=C(O)N2SC=NC2=N1 | Cc1nc2ncsn2c1O | false | CC1CC2CCCC2C1C | c1cn2scnc2n1 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
CCNNS(=O)(=O)C1CC1 | CCNNS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 164.23 | 38.7542 | -0.4073 | 3 | 2 | 22 | 58.2 |
CC1=NC(=N)SN1CC=C | C=CCn1sc(=N)nc1C | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 155.226 | 40.8927 | 0.91849 | 4 | 1 | 19 | 41.67 |
O=CC1C=CC2=C1N=NS2 | O=CC1C=Cc2snnc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 152.178 | 37.748 | 0.8474 | 4 | 0 | 14 | 42.85 |
CC1=CSC(CC(N)=N)=N1 | Cc1csc(CC(=N)N)n1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 155.226 | 42.4691 | 0.92999 | 3 | 2 | 19 | 62.76 |
NC(=S)NCC1NC1CO | NC(=S)NCC1NC1CO | true | CCC1CC1CCC(C)C | C1CN1 | 161.23 | 42.5856 | -1.8477 | 3 | 4 | 21 | 80.22 |
O=S1(=O)CC2CC(N1)C=C2 | O=S1(=O)CC2C=CC(C2)N1 | false | CC1(C)CC2CCC(C2)C1 | O=S1(=O)CC2C=CC(C2)N1 | 159.21 | 37.9575 | -0.1359 | 2 | 1 | 19 | 46.17 |
C=C1C2CC(C=C2)S1(=O)=O | C=C1C2C=CC(C2)S1(=O)=O | false | CC1C2CCC(C2)C1(C)C | C=C1C2C=CC(C2)S1(=O)=O | 156.206 | 39.0948 | 0.8732 | 2 | 0 | 18 | 34.14 |
O=S1(=O)CCC1C1CCN1 | O=S1(=O)CCC1C1CCN1 | true | CC1(C)CCC1C1CCC1 | O=S1(=O)CCC1C1CCN1 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
O=C1CC2CC2S(=O)(=O)C1 | O=C1CC2CC2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | O=C1CC2CC2S(=O)(=O)C1 | 160.194 | 35.3058 | -0.2375 | 3 | 0 | 18 | 51.21 |
OC1=C(CC=C)SC(=O)N1 | C=CCc1sc(=O)[nH]c1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 40.5055 | 0.8705 | 3 | 2 | 17 | 53.09 |
CC=CN(N)S(=O)(=O)CO | CC=CN(N)S(=O)(=O)CO | true | CCCC(C)C(C)(C)CC | 166.202 | 36.846 | -1.0247 | 4 | 2 | 20 | 83.63 |
|
CC(=C)OC1=CC(C)=CS1 | C=C(C)Oc1cc(C)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 154.234 | 44.498 | 2.96892 | 2 | 0 | 20 | 9.23 |
OC1=CN2C=CSC2=C1Cl | Oc1cn2ccsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sccn2c1 | 173.624 | 41.9488 | 2.3598 | 3 | 1 | 14 | 24.64 |
C1C=CC(=C1)C1=NC=CS1 | C1=CC(c2nccs2)=CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2nccs2)=CC1 | 149.218 | 43.848 | 2.4864 | 2 | 0 | 17 | 12.89 |
O=S1(=O)NC2C=CC=C2N1 | O=S1(=O)NC2=CC=CC2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)NC2=CC=CC2N1 | 158.182 | 36.2022 | -0.7537 | 2 | 2 | 16 | 58.2 |
CC1=CSN=C1C#CCO | Cc1csnc1C#CCO | false | CCCCC1CCCC1C | c1cnsc1 | 153.206 | 40.8148 | 0.79532 | 3 | 1 | 17 | 33.12 |
NS(=O)(=O)C1(CC#C)CO1 | C#CCC1(S(N)(=O)=O)CO1 | false | CCCC1(C(C)(C)C)CC1 | C1CO1 | 161.182 | 35.2402 | -0.9753 | 3 | 1 | 17 | 72.69 |
CCNC1=C(SN=N1)C=O | CCNc1nnsc1C=O | false | CCCC1CCCC1CC | c1csnn1 | 157.198 | 39.4602 | 0.7824 | 5 | 1 | 17 | 54.88 |
C1CC(=NO1)C1=CSN=N1 | c1snnc1C1=NOCC1 | false | C1CCC(C2CCCC2)C1 | c1snnc1C1=NOCC1 | 155.182 | 37.015 | 0.6625 | 5 | 0 | 15 | 47.37 |
CNN1C(C)C(=O)NC1=S | CNN1C(=S)NC(=O)C1C | false | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 159.214 | 41.1014 | -0.774 | 3 | 2 | 19 | 44.37 |
CCC=NNS(=O)(=O)C#C | C#CS(=O)(=O)NN=CCC | false | CCCCCC(C)(C)CC | 160.198 | 39.6715 | -0.1077 | 3 | 1 | 18 | 58.53 |
|
NS(=O)(=O)C(CC#C)C#N | C#CCC(C#N)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 158.182 | 35.9582 | -0.80962 | 3 | 1 | 16 | 83.95 |
|
CON(C)S(=O)(=O)C(C)C | CON(C)S(=O)(=O)C(C)C | true | CCC(C)C(C)(C)C(C)C | 167.23 | 38.8278 | 0.2178 | 3 | 0 | 23 | 46.61 |
|
CNCC1=CC=CC=C1Cl | CNCc1ccccc1Cl | false | CCCC1CCCCC1C | c1ccccc1 | 155.628 | 44.2157 | 2.0594 | 1 | 1 | 20 | 12.03 |
CC1=NS(=O)(=O)NC1=CN | CC1=NS(=O)(=O)NC1=CN | true | CCC1CC(C)(C)CC1C | C=C1C=NS(=O)(=O)N1 | 161.186 | 37.4349 | -0.9046 | 3 | 2 | 17 | 84.55 |
CC1=C(C=C(O)S1)C1CO1 | Cc1sc(O)cc1C1CO1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CO2)cs1 | 156.206 | 39.4138 | 1.83342 | 3 | 1 | 18 | 32.76 |
CCC#CS(=O)(=O)C(O)=O | CCC#CS(=O)(=O)C(=O)O | false | CCCCC(C)(C)C(C)C | 162.166 | 35.0116 | 0.4501 | 3 | 1 | 16 | 71.44 |
|
CC1=CC2=C(CN2)C=C1Cl | Cc1cc2c(cc1Cl)CN2 | false | CC1CC2CCC2CC1C | c1ccc2c(c1)CN2 | 153.612 | 43.5157 | 2.57392 | 1 | 1 | 18 | 12.03 |
CC(O)C1C(C)N1C(N)=S | CC(O)C1C(C)N1C(N)=S | true | CC(C)C1C(C)C1C(C)C | C1CN1 | 160.242 | 43.5552 | -0.3165 | 2 | 2 | 22 | 49.26 |
NC=CS(=O)(=O)CN=CN | NC=CS(=O)(=O)CN=CN | true | CCCCC(C)(C)CCC | 163.202 | 39.7936 | -1.2244 | 4 | 2 | 19 | 98.54 |
|
CC1=C(CCCO)C=NS1 | Cc1sncc1CCCO | false | CCCCC1CCCC1C | c1cnsc1 | 157.238 | 42.2578 | 1.37642 | 3 | 1 | 21 | 33.12 |
CC1CCC1(N)S(N)(=O)=O | CC1CCC1(N)S(N)(=O)=O | true | CC1CCC1(C)C(C)(C)C | C1CCC1 | 164.23 | 38.4236 | -0.6402 | 3 | 2 | 22 | 86.18 |
ONC(=S)N1CC=CCN1 | ONC(=S)N1CC=CCN1 | true | CCC(C)C1CCCCC1 | C1=CCNNC1 | 159.214 | 41.3689 | -0.3735 | 3 | 3 | 19 | 47.53 |
NN=C1CC(=C)S(=O)(=O)N1 | C=C1CC(=NN)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CC(=N)NS1(=O)=O | 161.186 | 37.4349 | -0.9046 | 4 | 2 | 17 | 84.55 |
C(OC1=NSC=C1)C1CO1 | c1cc(OCC2CO2)ns1 | false | C1CCC(CCC2CC2)C1 | c1cc(OCC2CO2)ns1 | 157.194 | 37.349 | 0.9207 | 4 | 0 | 17 | 34.65 |
CC1=CSC=C1N(N)C=N | Cc1cscc1N(N)C=N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.226 | 44.5061 | 1.34369 | 3 | 2 | 19 | 53.11 |
CC1=NSC(C=CC#N)=N1 | Cc1nsc(C=CC#N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 151.194 | 39.293 | 1.3833 | 4 | 0 | 15 | 49.57 |
O=C1NC2=CSC=C2CO1 | O=C1Nc2cscc2CO1 | false | CC1CCC2CCCC2C1 | O=C1Nc2cscc2CO1 | 155.178 | 38.1267 | 1.8102 | 3 | 1 | 15 | 38.33 |
C1CCC2=C(OC1)SN=C2 | c1nsc2c1CCCCO2 | false | C1CCC2CCCC2CC1 | c1nsc2c1CCCCO2 | 155.222 | 40.547 | 1.8582 | 3 | 0 | 19 | 22.12 |
CS(=O)(=O)N1CCC(O)C1 | CS(=O)(=O)N1CCC(O)C1 | true | CC1CCC(C(C)(C)C)C1 | C1CCNC1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
CC12CCC1CCS2(=O)=O | CC12CCC1CCS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)CCC2CCC21 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
OCC1=NC=C(Cl)C=C1Cl | OCc1ncc(Cl)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 178.018 | 40.1798 | 1.8807 | 2 | 1 | 15 | 33.12 |
CNC1=C(C)SC=C1OC | CNc1c(OC)csc1C | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.238 | 45.1547 | 2.10682 | 3 | 1 | 21 | 21.26 |
NCC#CC1=NNSC1=O | NCC#Cc1n[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cn[nH]s1 | 155.182 | 38.6671 | -0.8584 | 4 | 2 | 15 | 71.77 |
CC(N)CN(C)C(=S)NO | CC(N)CN(C)C(=S)NO | true | CCC(C)C(C)CC(C)C | 163.246 | 43.7996 | -0.4709 | 3 | 3 | 23 | 61.52 |
|
CN=C1CCOS(=O)(=O)N1 | CN=C1CCOS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | N=C1CCOS(=O)(=O)N1 | 164.186 | 35.9835 | -0.7306 | 4 | 1 | 18 | 67.76 |
NCC1=C(N)SC(N)=C1Cl | NCc1c(N)sc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 177.66 | 46.0452 | 1.0246 | 4 | 3 | 18 | 78.06 |
ClC1=CN=C2CCNC2=C1 | Clc1cnc2c(c1)NCC2 | false | CC1CCC2CCCC2C1 | c1cnc2c(c1)NCC2 | 154.6 | 41.4407 | 1.703 | 2 | 1 | 17 | 24.92 |
CC=CC1=C(CN)SC=N1 | CC=Cc1ncsc1CN | false | CCCC1CCCC1CC | c1cscn1 | 154.238 | 44.7134 | 1.6349 | 3 | 1 | 20 | 38.91 |
COC1=C(C)SN=C1CN | COc1c(CN)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 158.226 | 41.2944 | 0.91882 | 4 | 1 | 20 | 48.14 |
CN1CCC=CN(O)C1=S | CN1CCC=CN(O)C1=S | true | CC1CCCCC(C)C1C | S=C1NC=CCCN1 | 158.226 | 42.6105 | 0.8117 | 2 | 1 | 20 | 26.71 |
CC1CC2=CNSC2=NO1 | CC1CC2=CNSC2=NO1 | true | CC1CCC2CCCC2C1 | C1=C2CCON=C2SN1 | 156.21 | 41.4087 | 1.244 | 4 | 1 | 18 | 33.62 |
NC(C1(O)CC1)S(N)(=O)=O | NC(C1(O)CC1)S(N)(=O)=O | true | CC(C(C)(C)C)C1(C)CC1 | C1CC1 | 166.202 | 35.2664 | -1.9154 | 4 | 3 | 20 | 106.41 |
NCCC1=C(N)SC=C1N | NCCc1c(N)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 157.242 | 45.9022 | 0.4137 | 4 | 3 | 21 | 78.06 |
C=CC1CC2=CSC(=O)N12 | C=CC1Cc2csc(=O)n21 | false | CCC1CC2CCC(C)C12 | O=c1scc2n1CC2 | 153.206 | 41.517 | 1.193 | 3 | 0 | 17 | 22 |
ClC1=C2CCN2C=C1C=O | O=Cc1cn2c(c1Cl)CC2 | false | CCC1CC2CCC2C1C | c1cc2n(c1)CC2 | 155.584 | 38.5335 | 1.5101 | 2 | 0 | 16 | 22 |
C=CS(=O)(=O)C1=NC=CN1 | C=CS(=O)(=O)c1ncc[nH]1 | false | CCC(C)(C)C1CCCC1 | c1c[nH]cn1 | 158.182 | 35.9705 | 0.3269 | 3 | 1 | 16 | 62.82 |
ClC1=CNC(ONC=N)=C1 | N=CNOc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 159.576 | 38.3501 | 1.15857 | 2 | 3 | 16 | 60.9 |
S=C1NC2C(N1)C2N1CC1 | S=C1NC2C(N1)C2N1CC1 | true | CC1CC2C(C1)C2C1CC1 | S=C1NC2C(N1)C2N1CC1 | 155.226 | 41.8064 | -1.1009 | 2 | 2 | 19 | 27.07 |
COCC(O)C1=CSN=C1 | COCC(O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 159.21 | 38.9498 | 0.8229 | 4 | 1 | 19 | 42.35 |
NC1CNS(=O)(=O)C=CC1 | NC1CC=CS(=O)(=O)NC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCCN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
N#CC1NC1C1=NSC=N1 | N#CC1NC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CN2)ns1 | 152.182 | 35.1867 | 0.07458 | 5 | 1 | 14 | 71.51 |
CN1C(CONC1=S)C#C | C#CC1CONC(=S)N1C | false | CCC1CCCC(C)C1C | S=C1NCCON1 | 156.21 | 42.0697 | -0.2603 | 2 | 1 | 18 | 24.5 |
CN=C1SN=CN1CC=C | C=CCn1cnsc1=NC | false | CCCC1CCCC1CC | N=c1[nH]cns1 | 155.226 | 41.788 | 0.6611 | 4 | 0 | 19 | 30.18 |
OC1=C(SN=C1)C1CCN1 | Oc1cnsc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCN2)sn1 | 156.21 | 39.1395 | 0.8831 | 4 | 2 | 18 | 45.15 |
CCN(C(N)=S)C(=N)CO | CCN(C(=N)CO)C(N)=S | false | CCC(C)C(CC)C(C)C | 161.23 | 43.9779 | -0.47853 | 3 | 3 | 21 | 73.34 |
|
O=S1(=O)CCC2(CCO2)C1 | O=S1(=O)CCC2(CCO2)C1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CCC2(CCO2)C1 | 162.21 | 36.5708 | -0.036 | 3 | 0 | 20 | 43.37 |
CC1=NN=CC(Cl)=C1C#N | Cc1nncc(Cl)c1C#N | false | CCC1C(C)CCCC1C | c1ccnnc1 | 153.572 | 36.494 | 1.3101 | 3 | 0 | 14 | 49.57 |
CCNC1=NC(C=O)=CS1 | CCNc1nc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
CCC1=C(C)C=C(S1)C=C | C=Cc1cc(C)c(CC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.262 | 48.525 | 3.26192 | 1 | 0 | 22 | 0 |
NCC#CCONC(N)=S | NCC#CCONC(N)=S | true | CCCCCCCC(C)C | 159.214 | 42.7035 | -1.2867 | 3 | 3 | 19 | 73.3 |
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