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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COCCS(=O)(=O)C#CC | CC#CS(=O)(=O)CCOC | false | CCCCC(C)(C)CCC | 162.21 | 39.1128 | 0.0284 | 3 | 0 | 20 | 43.37 |
|
NC1=C2CS(=O)(=O)C2=CO1 | Nc1occ2c1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cc2cocc21 | 159.166 | 34.0102 | 0.1491 | 4 | 1 | 15 | 73.3 |
CCN(C)CC1=CN=CS1 | CCN(C)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.254 | 44.122 | 1.5948 | 3 | 0 | 22 | 16.13 |
C=C1CNC2=C(C1)N=NS2 | C=C1CNc2snnc2C1 | false | CC1CCC2CCCC2C1 | C=C1CNc2snnc2C1 | 153.21 | 41.2427 | 1.0623 | 4 | 1 | 17 | 37.81 |
CC1(O)CNN(C1)C(N)=S | CC1(O)CNN(C(N)=S)C1 | false | CC(C)C1CCC(C)(C)C1 | C1CNNC1 | 161.23 | 42.1179 | -1.1988 | 3 | 3 | 21 | 61.52 |
CC(C)(O)CCS(C)(=O)=O | CC(C)(O)CCS(C)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 |
|
CC1NS(=O)(=O)C(N)C1N | CC1NS(=O)(=O)C(N)C1N | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCN1 | 165.218 | 37.4683 | -2.08 | 4 | 3 | 21 | 98.21 |
NC(=S)NC(=C)CCCO | C=C(CCCO)NC(N)=S | false | CCCCC(C)CC(C)C | 160.242 | 45.3809 | 0.1058 | 2 | 3 | 22 | 58.28 |
|
CC1=C(N)SC(C#C)=C1N | C#Cc1sc(N)c(C)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 152.222 | 45.8158 | 1.20222 | 3 | 2 | 18 | 52.04 |
CCC1=CS(=O)(=O)CC1=C | C=C1CS(=O)(=O)C=C1CC | false | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC(C)C1CNNC(=S)N1 | CC(C)C1CNNC(=S)N1 | true | CC1CCCC(C(C)C)C1 | S=C1NCCNN1 | 159.258 | 45.4981 | -0.0067 | 2 | 3 | 23 | 36.09 |
OCCNC1=COC=C1Cl | OCCNc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 161.588 | 39.2935 | 1.3372 | 3 | 2 | 18 | 45.4 |
CNCC1=C(N)SC=C1O | CNCc1c(O)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 158.226 | 43.1599 | 0.7553 | 4 | 3 | 20 | 58.28 |
CC#CCC#CS(N)(=O)=O | CC#CCC#CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 157.194 | 38.9502 | -0.3508 | 2 | 1 | 17 | 60.16 |
|
NC(=S)NCCCC1CC1 | NC(=S)NCCCC1CC1 | true | CC(C)CCCCC1CC1 | C1CC1 | 158.27 | 46.7461 | 1.0098 | 1 | 2 | 24 | 38.05 |
ClC1=CSC2=C1C1NC1C2 | Clc1csc2c1C1NC1C2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)CC1NC21 | 171.652 | 42.6977 | 1.9705 | 2 | 1 | 16 | 21.94 |
CC1=NC2=C(S1)N(O)C=C2 | Cc1nc2ccn(O)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsc2[nH]1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CC=CC=CC1=NSC=C1 | CC=CC=Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
OCC1=CN(C=C)C=C1Cl | C=Cn1cc(Cl)c(CO)c1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 157.6 | 41.7518 | 1.7343 | 2 | 1 | 18 | 25.16 |
NCC1=C(CO)C(Cl)=CO1 | NCc1occ(Cl)c1CO | false | CCC1CCC(C)C1CC | c1ccoc1 | 161.588 | 37.5322 | 0.884 | 3 | 2 | 18 | 59.39 |
CC(C)CC(=O)S(O)(=O)=O | CC(C)CC(=O)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 166.198 | 36.0106 | 0.4469 | 3 | 1 | 20 | 71.44 |
|
O=S1(=O)CN2CC3C(C2)C13 | O=S1(=O)CN2CC3C(C2)C31 | false | CC1(C)CC2CC3C(C2)C31 | O=S1(=O)CN2CC3C(C2)C31 | 159.21 | 36.1278 | -0.6975 | 3 | 0 | 19 | 37.38 |
CCC1=C(SNC1=O)C#C | C#Cc1s[nH]c(=O)c1CC | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 153.206 | 42.2527 | 0.9801 | 2 | 1 | 17 | 32.86 |
NC1=C(O)C=C(Cl)C=C1O | Nc1c(O)cc(Cl)cc1O | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 159.572 | 39.194 | 1.3334 | 3 | 3 | 16 | 66.48 |
CCOC1=C(N)N=C(N)S1 | CCOc1sc(N)nc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 159.214 | 42.1078 | 0.7062 | 5 | 2 | 19 | 74.16 |
CC(=C)C(N)C1=CSN=N1 | C=C(C)C(N)c1csnn1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 155.226 | 41.6514 | 1.114 | 4 | 1 | 19 | 51.8 |
CCC#CC1=C(O)N=CS1 | CCC#Cc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 153.206 | 40.9478 | 1.6102 | 3 | 1 | 17 | 33.12 |
C1NNC=CC2=C1SC=C2 | C1=Cc2ccsc2CNN1 | false | C1CCC2CCCC2CC1 | C1=Cc2ccsc2CNN1 | 152.222 | 43.3284 | 1.3266 | 3 | 2 | 18 | 24.06 |
CC1CN1C1=CSC=C1Cl | CC1CN1c1cscc1Cl | false | CC1CCCC1C1CC1C | c1cc(N2CC2)cs1 | 173.668 | 46.137 | 2.61 | 2 | 0 | 18 | 3.01 |
ON1C(=C)CC=NNC1=S | C=C1CC=NNC(=S)N1O | false | CC1CCCCC(C)C1C | C=C1CC=NNC(=S)N1 | 157.198 | 41.6082 | 0.4553 | 3 | 2 | 17 | 47.86 |
CC(N)C(N)=CS(N)(=O)=O | CC(N)C(N)=CS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 165.218 | 39.027 | -1.5778 | 4 | 3 | 21 | 112.2 |
|
CC(N)=CC(=O)NC(N)=S | CC(N)=CC(=O)NC(N)=S | true | CC(C)CC(C)CC(C)C | 159.214 | 42.8725 | -0.7913 | 3 | 3 | 19 | 81.14 |
|
CC(C)S(=O)(=O)OC(C)=C | C=C(C)OS(=O)(=O)C(C)C | false | CC(C)CC(C)(C)C(C)C | 164.226 | 39.9548 | 1.2748 | 3 | 0 | 22 | 43.37 |
|
CC(=O)C1=CSN=C1CO | CC(=O)c1csnc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.194 | 38.0413 | 0.838 | 4 | 1 | 17 | 50.19 |
NN1C2CCC2ONC1=S | NN1C(=S)NOC2CCC21 | false | CC1CCC2CCC2C1C | S=C1NOC2CCC2N1 | 159.214 | 39.6551 | -0.4872 | 3 | 2 | 19 | 50.52 |
NC1=CSC2=C1CC(=O)O2 | Nc1csc2c1CC(=O)O2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2ccsc2O1 | 155.178 | 38.0704 | 0.7918 | 4 | 1 | 15 | 52.32 |
O=CNC1=C(SN=C1)C#C | C#Cc1sncc1NC=O | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 39.7357 | 0.6927 | 3 | 1 | 14 | 41.99 |
C=CC1=CC(NC=N)=NS1 | C=Cc1cc(NC=N)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.21 | 44.6114 | 1.80507 | 3 | 2 | 17 | 48.77 |
CC1NCC2CS(=O)(=O)C12 | CC1NCC2CS(=O)(=O)C21 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)CC2CNCC21 | 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 46.17 |
CCNC1=CC(Cl)=CN1C | CCNc1cc(Cl)cn1C | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 158.632 | 44.5867 | 2.1103 | 2 | 1 | 21 | 16.96 |
O=CN1CS(=O)(=O)CC=C1 | O=CN1C=CCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CNC1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
CCN(C)NC(=S)N1CC1 | CCN(C)NC(=S)N1CC1 | true | CCC(C)CC(C)C1CC1 | C1CN1 | 159.258 | 45.6107 | 0.0432 | 2 | 1 | 23 | 18.28 |
C=CN1SC(=N)N=C1C=C | C=Cc1nc(=N)sn1C=C | false | CCC1CC(C)CC1CC | N=c1nc[nH]s1 | 153.21 | 42.4367 | 1.16757 | 4 | 1 | 17 | 41.67 |
CNCC1=C(C=CS1)C#N | CNCc1sccc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 152.222 | 41.7977 | 1.33918 | 3 | 1 | 18 | 35.82 |
ON1C(=C)NC=CS1(=O)=O | C=C1NC=CS(=O)(=O)N1O | false | CC1CCCC(C)(C)C1C | C=C1NC=CS(=O)(=O)N1 | 162.17 | 33.961 | -0.447 | 4 | 2 | 16 | 69.64 |
CC1OC1C1=NNC(=N)S1 | CC1OC1c1n[nH]c(=N)s1 | false | CC1CCC(C2CC2C)C1 | N=c1[nH]nc(C2CO2)s1 | 157.198 | 35.6074 | 0.41047 | 4 | 2 | 17 | 65.06 |
CC(OC1CC1)S(N)(=O)=O | CC(OC1CC1)S(N)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 165.214 | 36.6762 | -0.2001 | 3 | 1 | 21 | 69.39 |
CC(=O)NCC1=CN=NS1 | CC(=O)NCc1cnns1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 157.198 | 37.4297 | 0.1742 | 4 | 1 | 17 | 54.88 |
OCC1C2CN1CS2(=O)=O | O=S1(=O)CN2CC1C2CO | false | CCC1C2CC1C(C)(C)C2 | O=S1(=O)CN2CC1C2 | 163.198 | 35.1546 | -1.5826 | 4 | 1 | 19 | 57.61 |
OC1CCC(=C)NS1(=O)=O | C=C1CCC(O)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CCCS(=O)(=O)N1 | 163.198 | 36.4363 | -0.4683 | 3 | 2 | 19 | 66.4 |
CC(C)(C=O)C1=CSN=C1 | CC(C)(C=O)c1cnsc1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 155.222 | 41.204 | 1.6196 | 3 | 0 | 19 | 29.96 |
CCCNC1=CNC=C1Cl | CCCNc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 158.632 | 44.5834 | 2.49 | 1 | 2 | 21 | 27.82 |
C=C1CNC2=C(C1)SC=C2 | C=C1CNc2ccsc2C1 | false | CC1CCC2CCCC2C1 | C=C1CNc2ccsc2C1 | 151.234 | 45.6527 | 2.2723 | 2 | 1 | 19 | 12.03 |
O=CS(=O)(=O)C#CC1CN1 | O=CS(=O)(=O)C#CC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 159.166 | 35.237 | -1.4759 | 4 | 1 | 15 | 73.15 |
CC(C)N1CCS(=O)(=O)C1 | CC(C)N1CCS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCNC1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.38 |
CC1=NSC2=C1C1NC1C2 | Cc1nsc2c1C1NC1C2 | false | CC1CCC2CC3CC3C12 | c1nsc2c1C1NC1C2 | 152.222 | 40.2197 | 1.02052 | 3 | 1 | 18 | 34.83 |
CC1=C(C)SC(N1)=NC=N | Cc1[nH]c(=NC=N)sc1C | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 155.226 | 42.4904 | 1.20081 | 2 | 2 | 19 | 52 |
CC1(C)CC1CS(C)(=O)=O | CC1(C)CC1CS(C)(=O)=O | true | CC(C)(C)CC1CC1(C)C | C1CC1 | 162.254 | 41.5988 | 1.0771 | 2 | 0 | 24 | 34.14 |
CCC(=C)CCS(N)(=O)=O | C=C(CC)CCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.242 | 42.0222 | 0.6312 | 2 | 1 | 23 | 60.16 |
|
CCNNC(=S)NC1CC1 | CCNNC(=S)NC1CC1 | true | CCCCC(C)CC1CC1 | C1CC1 | 159.258 | 45.5681 | 0.1374 | 2 | 3 | 23 | 36.09 |
CC1=C(O)SC(NC=N)=N1 | Cc1nc(NC=N)sc1O | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.198 | 40.9222 | 1.17609 | 4 | 3 | 17 | 69 |
CC(=CS(N)(=O)=O)C(N)=O | CC(=CS(N)(=O)=O)C(N)=O | true | CC(C)C(C)CC(C)(C)C | 164.186 | 36.0586 | -1.336 | 3 | 2 | 18 | 103.25 |
|
OC1CC=CS(=O)(=O)C=C1 | O=S1(=O)C=CCC(O)C=C1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCC=C1 | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
CC1C2N1C(=S)NCC2=C | C=C1CNC(=S)N2C(C)C12 | false | CC1CCC(C)C2C(C)C12 | C=C1CNC(=S)N2CC12 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.04 |
CNC1=NC=CC(Cl)=C1O | CNc1nccc(Cl)c1O | false | CCC1CCCC(C)C1C | c1ccncc1 | 158.588 | 40.4585 | 1.4823 | 3 | 2 | 17 | 45.15 |
NN=C1OC2=C(CCN2)S1 | NN=c1oc2c(s1)CCN2 | false | CCC1CC2CCCC2C1 | N=c1oc2c(s1)CCN2 | 157.198 | 38.5291 | 0.0835 | 5 | 2 | 17 | 63.55 |
ON=C1CNS(=O)(=O)C1=C | C=C1C(=NO)CNS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C(=N)CNS1(=O)=O | 162.17 | 35.284 | -0.7367 | 4 | 2 | 16 | 78.76 |
COC=CC1=C(Cl)C=CN1 | COC=Cc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 157.6 | 41.8457 | 2.2852 | 1 | 1 | 18 | 25.02 |
OCC1=CN(C=C)C(=O)S1 | C=Cn1cc(CO)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 157.194 | 40.8888 | 0.5026 | 4 | 1 | 17 | 42.23 |
CCCCC1=C(N)SC=C1 | CCCCc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 155.266 | 47.3434 | 2.6729 | 2 | 1 | 23 | 26.02 |
CC1=NC2=C(COCC2)S1 | Cc1nc2c(s1)COCC2 | false | CC1CC2CCCCC2C1 | c1nc2c(s1)COCC2 | 155.222 | 40.211 | 1.52422 | 3 | 0 | 19 | 22.12 |
CC1=C(Cl)C=CC=C1CO | Cc1c(Cl)cccc1CO | false | CCC1CCCC(C)C1C | c1ccccc1 | 156.612 | 42.1118 | 2.14072 | 1 | 1 | 19 | 20.23 |
CCCCOC1=CC=NS1 | CCCCOc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.238 | 42.517 | 2.322 | 3 | 0 | 21 | 22.12 |
OCCCNC(=S)NC=N | N=CNC(=S)NCCCO | false | CCCCCC(C)CCC | 161.23 | 44.2229 | -0.56003 | 3 | 4 | 21 | 68.14 |
|
CC(C)(CCN)S(O)(=O)=O | CC(C)(CCN)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 167.23 | 39.299 | 0.0016 | 3 | 2 | 23 | 80.39 |
|
CC(=C)OC1=CNC(=O)S1 | C=C(C)Oc1c[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 40.3817 | 1.3488 | 3 | 1 | 17 | 42.09 |
CC(C1CC1O)S(O)(=O)=O | CC(C1CC1O)S(=O)(=O)O | false | CC1CC1C(C)C(C)(C)C | C1CC1 | 166.198 | 35.1244 | -0.3565 | 3 | 2 | 20 | 74.6 |
NCC(CO)C1=NN=CS1 | NCC(CO)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 159.214 | 38.7902 | -0.4273 | 5 | 2 | 19 | 72.03 |
NCC1=C(N=CS1)C(N)=O | NCc1scnc1C(N)=O | false | CCC1CCCC1C(C)C | c1cscn1 | 157.198 | 38.5233 | -0.2993 | 4 | 2 | 17 | 82 |
S=C1NC=C(C=NN1)C#N | N#CC1=CNC(=S)NN=C1 | false | CCC1CCCC(C)CC1 | S=C1NC=CC=NN1 | 152.182 | 41.0574 | -0.14262 | 3 | 2 | 14 | 60.21 |
NCC(=C)C1=NC(N)=CS1 | C=C(CN)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.226 | 44.6148 | 0.6972 | 4 | 2 | 19 | 64.93 |
C=CC(C#N)S(=O)(=O)C#N | C=CC(C#N)S(=O)(=O)C#N | true | CCC(CC)C(C)(C)CC | 156.166 | 34.1308 | -0.03954 | 4 | 0 | 14 | 81.72 |
|
N#CC1=CC(=CS1)N1CC1 | N#Cc1cc(N2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(N2CC2)cs1 | 150.206 | 41.247 | 1.43978 | 3 | 0 | 16 | 26.8 |
CCNCC1=C(O)SN=N1 | CCNCc1nnsc1O | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 38.9545 | 0.3532 | 5 | 2 | 19 | 58.04 |
CS(=O)(=O)N1N=CCC1=O | CS(=O)(=O)N1N=CCC1=O | true | CC1CCCC1C(C)(C)C | O=C1CC=NN1 | 162.17 | 34.7988 | -0.8359 | 4 | 0 | 16 | 66.81 |
O=CC1COC2=C1SN=C2 | O=CC1COc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1OCC2 | 155.178 | 36.414 | 0.818 | 4 | 0 | 15 | 39.19 |
CC(C=CC#C)S(O)(=O)=O | C#CC=CC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 160.194 | 38.9836 | 0.4521 | 2 | 1 | 18 | 54.37 |
|
NC1=C(Cl)C(C#C)=C(N)S1 | C#Cc1c(N)sc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 172.64 | 46.0888 | 1.5472 | 3 | 2 | 15 | 52.04 |
O=S1(=O)CC(NN1)C1CC1 | O=S1(=O)CC(C2CC2)NN1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CC2)NN1 | 162.214 | 36.5702 | -0.7974 | 3 | 2 | 20 | 58.2 |
CC1=NC=C(S1)C(O)C=C | C=CC(O)c1cnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.222 | 42.0078 | 1.67092 | 3 | 1 | 19 | 33.12 |
CN1C2CC2(C)CS1(=O)=O | CN1C2CC2(C)CS1(=O)=O | true | CC1C2CC2(C)CC1(C)C | O=S1(=O)CC2CC2N1 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.38 |
CCC(CS(N)(=O)=O)=NN | CCC(CS(N)(=O)=O)=NN | true | CCC(CC)CC(C)(C)C | 165.218 | 39.8876 | -1.0004 | 4 | 2 | 21 | 98.54 |
|
CC1=CSC2=C1C(N)=CN2 | Cc1csc2[nH]cc(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2[nH]1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
CCN1SC=C(Cl)C1=NN | CCn1scc(Cl)c1=NN | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 177.66 | 42.7434 | 0.9973 | 4 | 1 | 18 | 43.31 |
CC=C1CS(=O)(=O)C=C1N | CC=C1CS(=O)(=O)C=C1N | true | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)C1 | 159.21 | 39.8142 | 0.1612 | 3 | 1 | 19 | 60.16 |
CNCCNS(=O)(=O)C#C | C#CS(=O)(=O)NCCNC | false | CCCCCC(C)(C)CC | 162.214 | 39.6822 | -1.2841 | 3 | 2 | 20 | 58.2 |
|
CCC1=C(N=CS1)C#CC | CC#Cc1ncsc1CC | false | CCCC1CCCC1CC | c1cscn1 | 151.234 | 44.044 | 2.0769 | 2 | 0 | 19 | 12.89 |
N#CC1=NC2=CSN=C2N1 | N#Cc1nc2csnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2csnc2[nH]1 | 150.166 | 36.4807 | 0.89108 | 4 | 1 | 12 | 65.36 |
S=C1NNC2CC2(N1)C#C | C#CC12CC1NNC(=S)N2 | false | CCC12CC(C)CCC1C2 | S=C1NNC2CC2N1 | 153.21 | 41.9741 | -0.887 | 2 | 3 | 17 | 36.09 |
CC1=C(Cl)C(O)=C(O1)C#C | C#Cc1oc(C)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 156.568 | 38.0548 | 1.92832 | 2 | 1 | 15 | 33.37 |
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