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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=NN=CC(Cl)=C1CO | Nc1nncc(Cl)c1CO | false | CCC1C(C)CCCC1C | c1ccnnc1 | 159.576 | 37.3772 | 0.2045 | 4 | 2 | 16 | 72.03 |
CC(=O)C1(C)CCS1(=O)=O | CC(=O)C1(C)CCS1(=O)=O | true | CC(C)C1(C)CCC1(C)C | O=S1(=O)CCC1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
NCC1=CC2CN2S1(=O)=O | NCC1=CC2CN2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2CN21 | 160.198 | 36.5512 | -1.1434 | 3 | 1 | 18 | 63.17 |
CN1C2CCN=C2NC1=S | CN1C(=S)NC2=NCCC21 | false | CC1CC2CCCC2C1C | S=C1NC2=NCCC2N1 | 155.226 | 44.2037 | -0.0229 | 2 | 1 | 19 | 27.63 |
OC1CCC2=C(C1)N=NS2 | OC1CCc2snnc2C1 | false | CC1CCC2CCCC2C1 | C1CCc2snnc2C1 | 156.21 | 37.9408 | 0.3877 | 4 | 1 | 18 | 46.01 |
CNCC1=CC(O)=C(C)S1 | CNCc1cc(O)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 157.238 | 43.4845 | 1.48152 | 3 | 2 | 21 | 32.26 |
CCNCS(=O)(=O)C(C)C | CCNCS(=O)(=O)C(C)C | true | CCCCC(C)(C)C(C)C | 165.258 | 42.5995 | 0.3766 | 3 | 1 | 25 | 46.17 | |
CC1=CN2C(C)=NN=C2S1 | Cc1cn2c(C)nnc2s1 | false | CC1CC2CCC(C)C2C1 | c1cn2cnnc2s1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
CC1=CN=C(C)NC(=S)N1 | CC1=CN=C(C)NC(=S)N1 | true | CC1CCC(C)CC(C)C1 | S=C1NC=CN=CN1 | 155.226 | 45.7354 | 0.7438 | 2 | 2 | 19 | 36.42 |
OC1=CSN=C1C=CC=O | O=CC=Cc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 155.178 | 38.8768 | 1.0608 | 4 | 1 | 15 | 50.19 |
[O-][N+](=O)C1=C(SN=N1)C#C | C#Cc1snnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1csnn1 | 155.138 | 34.4984 | 0.4276 | 5 | 0 | 11 | 68.92 |
OS(=O)(=O)CC#CCC=C | C=CCC#CCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 160.194 | 39.0056 | 0.4537 | 2 | 1 | 18 | 54.37 | |
CC1=CN=C(N1)S(C)(=O)=O | Cc1cnc(S(C)(=O)=O)[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1c[nH]cn1 | 160.198 | 36.4345 | 0.12162 | 3 | 1 | 18 | 62.82 |
CC1(C)NCC2=CSN=C12 | CC1(C)NCc2csnc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1CNC2 | 154.238 | 41.9797 | 1.4814 | 3 | 1 | 20 | 24.92 |
ON1SC=C2NCCN=C12 | ON1SC=C2NCCN=C21 | false | CC1CCC2CCCCC12 | C1=C2NCCN=C2NS1 | 157.198 | 39.6042 | 0.1825 | 5 | 2 | 17 | 47.86 |
OC1=CONC2=C1SC=C2 | OC1=CONc2ccsc21 | false | CC1CCCC2CCCC12 | C1=Cc2sccc2NO1 | 155.178 | 39.6325 | 1.9616 | 4 | 2 | 15 | 41.49 |
CC1=NC=C(S1)C(N)CO | Cc1ncc(C(N)CO)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 158.226 | 40.8652 | 0.44362 | 4 | 2 | 20 | 59.14 |
CNN1C(=O)CCS1(=O)=O | CNN1C(=O)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1CCS(=O)(=O)N1 | 164.186 | 34.3095 | -1.3171 | 4 | 1 | 18 | 66.48 |
CC12OCCC1NS2(=O)=O | CC12OCCC1NS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)NC2CCOC21 | 163.198 | 34.8175 | -0.5755 | 3 | 1 | 19 | 55.4 |
OC1=CN(NC=N)C=C1Cl | N=CNn1cc(O)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.576 | 39.2512 | 0.99767 | 3 | 3 | 16 | 61.04 |
CCC(OS(C)(=O)=O)C#C | C#CC(CC)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 162.21 | 38.8408 | 0.3744 | 3 | 0 | 20 | 43.37 | |
NC1=C(N=NS1)C(O)C#C | C#CC(O)c1nnsc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 155.182 | 38.1142 | -0.2131 | 5 | 2 | 15 | 72.03 |
CNC1=NC=C(Cl)C(=O)N1 | CNc1ncc(Cl)c(=O)[nH]1 | false | CCC1CCC(C)C(C)C1 | O=c1ccnc[nH]1 | 159.576 | 39.4144 | 0.465 | 3 | 2 | 16 | 57.78 |
CC=C1N(O)C(=S)NC1=N | CC=C1C(=N)NC(=S)N1O | false | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=N | 157.198 | 40.8429 | 0.44677 | 3 | 3 | 17 | 59.35 |
CS(=O)(=O)C12CC(C1)CO2 | CS(=O)(=O)C12CC(CO1)C2 | false | CC(C)(C)C12CCC(C1)C2 | C1OC2CC1C2 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
N=CN1CS(=O)(=O)C2CC12 | N=CN1CS(=O)(=O)C2CC21 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)CNC2CC21 | 160.198 | 36.6025 | -0.57773 | 3 | 1 | 18 | 61.23 |
NC12CC1NS(=O)(=O)C=C2 | NC12C=CS(=O)(=O)NC1C2 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)C=CC2CC2N1 | 160.198 | 36.5189 | -1.0971 | 3 | 2 | 18 | 72.19 |
CCCNC1=NSC=C1N | CCCNc1nscc1N | false | CCCCC1CCCC1C | c1cnsc1 | 157.242 | 45.3071 | 1.5472 | 4 | 2 | 21 | 50.94 |
CC(CCCO)NC(N)=S | CC(CCCO)NC(N)=S | true | CCCCC(C)CC(C)C | 162.258 | 45.7029 | -0.0194 | 2 | 3 | 24 | 58.28 | |
NN=COCC1=CC=CS1 | NN=COCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.21 | 41.7874 | 1.1667 | 4 | 1 | 18 | 47.61 |
NCC1=NSC2=C1C=NO2 | NCc1nsc2oncc12 | false | CCC1CCC2CCCC12 | c1noc2sncc12 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
O=S(=O)(CC1CC1)N1CC1 | O=S(=O)(CC1CC1)N1CC1 | true | CC(C)(CC1CC1)C1CC1 | O=S(=O)(CC1CC1)N1CC1 | 161.226 | 38.0838 | 0.0418 | 2 | 0 | 21 | 37.15 |
CC(C)=COC1=NSN=N1 | CC(C)=COc1nnsn1 | false | CC(C)CCC1CCCC1 | c1nnsn1 | 157.198 | 37.763 | 1.2356 | 5 | 0 | 17 | 47.9 |
C1CC=CC2=C(O1)SN=N2 | C1=Cc2nnsc2OCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2nnsc2OCC1 | 154.194 | 39.055 | 1.3338 | 4 | 0 | 16 | 35.01 |
OC1(COCS1(=O)=O)C#C | C#CC1(O)COCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 162.166 | 33.5216 | -1.2893 | 4 | 1 | 16 | 63.6 |
CC=C(OS(C)(=O)=O)C#C | C#CC(=CC)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 | |
O=CC1CCS(=O)(=O)NC1 | O=CC1CCS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCCN1 | 163.198 | 35.9605 | -0.8754 | 3 | 1 | 19 | 63.24 |
CC1(C(O)C1O)S(C)(=O)=O | CC1(S(C)(=O)=O)C(O)C1O | false | CC1C(C)C1(C)C(C)(C)C | C1CC1 | 166.198 | 35.2624 | -1.4749 | 4 | 2 | 20 | 74.6 |
CC#CC(C)(N)S(O)(=O)=O | CC#CC(C)(N)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 163.198 | 37.591 | -0.4276 | 3 | 2 | 19 | 80.39 | |
CCC=CC1=CNSC1=O | CCC=Cc1c[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cc[nH]s1 | 155.222 | 44.2647 | 1.8596 | 2 | 1 | 19 | 32.86 |
CNC(=O)CC1=CSN=N1 | CNC(=O)Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 157.198 | 37.6797 | -0.1734 | 4 | 1 | 17 | 54.88 |
NCCOS(=O)(=O)CC#C | C#CCS(=O)(=O)OCCN | false | CCCCC(C)(C)CCC | 163.198 | 37.6262 | -1.0753 | 4 | 1 | 19 | 69.39 | |
ON1C(=N)CC2CN2C1=S | N=C1CC2CN2C(=S)N1O | false | CC1CC2CC2C(C)C1C | N=C1CC2CN2C(=S)N1 | 157.198 | 39.0612 | 0.02767 | 3 | 2 | 17 | 50.33 |
COC=CC1=CC(=O)NS1 | COC=Cc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 157.194 | 40.9827 | 1.0535 | 3 | 1 | 17 | 42.09 |
NC(=N)C1=NC(C=C)=CS1 | C=Cc1csc(C(=N)N)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.21 | 43.2211 | 1.07017 | 3 | 2 | 17 | 62.76 |
ONC(=S)NNCC1CC1 | ONC(=S)NNCC1CC1 | true | CCC(C)CCCC1CC1 | C1CC1 | 161.23 | 41.3826 | -0.2457 | 3 | 4 | 21 | 56.32 |
CC=CC1=C(N)SC(=O)O1 | CC=Cc1oc(=O)sc1N | false | CCCC1CC(C)CC1C | O=c1occs1 | 157.194 | 41.9754 | 1.3166 | 4 | 1 | 17 | 56.23 |
C=NN1C=CC(=C)S1(=O)=O | C=NN1C=CC(=C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1C=CNS1(=O)=O | 158.182 | 38.5878 | 0.2748 | 3 | 0 | 16 | 49.74 |
CS(=O)(=O)C(C=O)=CC=C | C=CC=C(C=O)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.194 | 39.1878 | 0.2998 | 3 | 0 | 18 | 51.21 | |
OCCCCC1=CC=CS1 | OCCCCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.25 | 44.3428 | 2.0631 | 2 | 1 | 22 | 20.23 |
C=C1C=NN2C(=N)SC=C12 | C=c1cnn2c(=N)scc12 | false | CC1CCC2C(C)CCC12 | C=c1cnn2c(=N)scc12 | 151.194 | 39.6637 | 0.00447 | 4 | 1 | 15 | 41.15 |
ON=C(C#C)C1=CSN=C1 | C#CC(=NO)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 152.178 | 39.2705 | 0.9546 | 4 | 1 | 14 | 45.48 |
ClC1=CN(N=C1)C(=N)C=O | N=C(C=O)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 157.56 | 36.4257 | 0.56077 | 4 | 1 | 14 | 58.74 |
CC(CO)C1=CNC(=N)S1 | CC(CO)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 158.226 | 40.0252 | 0.65147 | 3 | 3 | 20 | 59.87 |
CC1(COS(=O)(=O)N1)C#C | C#CC1(C)COS(=O)(=O)N1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)NCCO1 | 161.182 | 35.2455 | -0.7571 | 3 | 1 | 17 | 55.4 |
NC1COS(=O)(=O)NC=C1 | NC1C=CNS(=O)(=O)OC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)NC=CCCO1 | 164.186 | 35.1229 | -1.308 | 4 | 2 | 18 | 81.42 |
N=CNCCC1=CSN=C1 | N=CNCCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 42.6044 | 0.88227 | 3 | 2 | 19 | 48.77 |
CCC1=C(N)N(C)C=C1Cl | CCc1c(Cl)cn(C)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.632 | 44.2134 | 1.8231 | 2 | 1 | 21 | 30.95 |
CN(NC=O)C1=CSC=N1 | CN(NC=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.198 | 39.7167 | 0.2403 | 4 | 1 | 17 | 45.23 |
CN1CC2(CN2C1=S)C=C | C=CC12CN(C)C(=S)N1C2 | false | CCC12CC(C)C(C)C1C2 | S=C1NCC2CN12 | 154.238 | 44.862 | 0.4571 | 1 | 0 | 20 | 6.25 |
CC1CNC(=S)NC1=NO | CC1CNC(=S)NC1=NO | true | CCC1CC(C)CCC1C | N=C1CCNC(=S)N1 | 159.214 | 42.1219 | -0.1121 | 3 | 3 | 19 | 56.65 |
NC(=N)C1=CC(=NS1)C#N | N#Cc1cc(C(=N)N)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 152.182 | 37.8451 | 0.29885 | 4 | 2 | 14 | 86.55 |
CCCN1CCCNC1=S | CCCN1CCCNC1=S | true | CCCC1CCCCC1C | S=C1NCCCN1 | 158.27 | 47.0817 | 0.9766 | 1 | 1 | 24 | 15.27 |
NC1=C2C(O)CNC2=CS1 | Nc1scc2c1C(O)CN2 | false | CC1CCC2CCC(C)C12 | c1scc2c1CCN2 | 156.21 | 42.1809 | 0.7892 | 4 | 3 | 18 | 58.28 |
CS(=O)(=O)C(OC=C)C=O | C=COC(C=O)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.182 | 35.9778 | -0.2839 | 4 | 0 | 18 | 60.44 | |
CC1NC(=S)NNCC1O | CC1NC(=S)NNCC1O | true | CC1CCCC(C)C(C)C1 | S=C1NCCCNN1 | 161.23 | 42.3409 | -1.2819 | 3 | 4 | 21 | 56.32 |
C1CC1NN=C1OC=NS1 | c1nsc(=NNC2CC2)o1 | false | C1CCC(CCC2CC2)C1 | c1nsc(=NNC2CC2)o1 | 157.198 | 36.1007 | 0.3038 | 5 | 1 | 17 | 50.42 |
CCC1CC1C1=NN=CS1 | CCC1CC1c1nncs1 | false | CCC1CC1C1CCCC1 | c1nnc(C2CC2)s1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
CC#CCN1N=CSC1=N | CC#CCn1ncsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ncs1 | 153.21 | 39.4087 | 0.44737 | 4 | 1 | 17 | 41.67 |
COS(=O)(=O)C=CN(C)C | COS(=O)(=O)C=CN(C)C | true | CCC(C)(C)CCC(C)C | 165.214 | 38.7558 | -0.0046 | 4 | 0 | 21 | 46.61 | |
CC(=CN)S(=O)(=O)C1CO1 | CC(=CN)S(=O)(=O)C1CO1 | true | CCC(C)C(C)(C)C1CC1 | C1CO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 72.69 |
C=CN1C=NNCS1(=O)=O | C=CN1C=NNCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CNN=CN1 | 161.186 | 37.4505 | -0.7343 | 4 | 1 | 17 | 61.77 |
CCCN1C(=O)SN=C1N | CCCn1c(N)nsc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]cns1 | 159.214 | 41.0774 | 0.297 | 5 | 1 | 19 | 60.91 |
ClC1=CNC(C=CC=O)=C1 | O=CC=Cc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 155.584 | 40.9007 | 1.8802 | 1 | 1 | 16 | 32.86 |
NN=CCC1=NSC(O)=C1 | NN=CCc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.198 | 40.1622 | 0.3357 | 5 | 2 | 17 | 71.5 |
CC1OC2=C(SC=C12)C=C | C=Cc1scc2c1OC2C | false | CCC1CCC2C(C)CC12 | c1scc2c1CO2 | 152.218 | 43.453 | 2.8445 | 2 | 0 | 18 | 9.23 |
CC1CC(C)OS(=O)(=O)N1 | CC1CC(C)OS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)NCCCO1 | 165.214 | 36.6815 | 0.0181 | 3 | 1 | 21 | 55.4 |
CC1=C(Cl)C2=C(CC=C2)S1 | Cc1sc2c(c1Cl)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2ccsc2C1 | 170.664 | 46.804 | 3.27922 | 1 | 0 | 17 | 0 |
CC1=C(C)C(CO)=C(C)S1 | Cc1sc(C)c(CO)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 156.25 | 44.4528 | 2.16566 | 2 | 1 | 22 | 20.23 |
NC(=S)NC1=CCCC1=C | C=C1CCC=C1NC(N)=S | false | CC(C)CC1CCCC1C | C=C1C=CCC1 | 154.238 | 46.3781 | 1.0535 | 1 | 2 | 20 | 38.05 |
NS(=O)(=O)C(NC=O)C#C | C#CC(NC=O)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.17 | 34.9279 | -2.0198 | 3 | 2 | 16 | 89.26 | |
NC1=C(C#C)C(SN1)=NO | C#Cc1c(N)[nH]sc1=NO | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 155.182 | 38.3666 | -0.0704 | 4 | 3 | 15 | 74.4 |
CCCC1=C(OC)SN=N1 | CCCc1nnsc1OC | false | CCCC1CCCC1CC | c1csnn1 | 158.226 | 40.456 | 1.4992 | 4 | 0 | 20 | 35.01 |
NC1=C(O)C=C2C=CSN12 | Nc1c(O)cc2ccsn12 | false | CC1CC2CCCC2C1C | c1cc2ccsn2c1 | 154.194 | 41.3512 | 1.2886 | 4 | 2 | 16 | 50.66 |
CN(C=CC(C)=C)C(N)=S | C=C(C)C=CN(C)C(N)=S | false | CC(C)CCC(C)C(C)C | 156.254 | 48.5024 | 1.2516 | 1 | 1 | 22 | 29.26 | |
OCC1=CCCCS1(=O)=O | O=S1(=O)CCCC=C1CO | false | CCC1CCCCC1(C)C | O=S1(=O)C=CCCC1 | 162.21 | 38.1896 | 0.0712 | 3 | 1 | 20 | 54.37 |
C(CC1=NC=CS1)C1CN1 | c1csc(CCC2CN2)n1 | false | C1CCC(CCC2CC2)C1 | c1csc(CCC2CN2)n1 | 154.238 | 42.2257 | 1.0475 | 3 | 1 | 20 | 34.83 |
CN(NC(N)=S)C1CC1O | CN(NC(N)=S)C1CC1O | true | CC(C)CC(C)C1CC1C | C1CC1 | 161.23 | 42.0959 | -1.2004 | 3 | 3 | 21 | 61.52 |
O=S1(=O)N=CC=C1CC#C | C#CCC1=CC=NS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)C=CC=N1 | 155.178 | 38.9448 | 0.3078 | 2 | 0 | 15 | 46.5 |
OC1=CSN2C3CC3N=C12 | OC1=CSN2C1=NC1CC12 | false | CC1CCC2C1CC1CC12 | C1=CC2=NC3CC3N2S1 | 154.194 | 39.7698 | 0.9026 | 4 | 1 | 16 | 35.83 |
CC(CC#N)C1=CN=CS1 | CC(CC#N)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 152.222 | 40.759 | 2.16028 | 3 | 0 | 18 | 36.68 |
CC(C)OC=CNC(N)=S | CC(C)OC=CNC(N)=S | true | CC(C)CCCCC(C)C | 160.242 | 45.2821 | 0.7158 | 2 | 2 | 22 | 47.28 | |
C1C2COC3=CSN=C3N12 | c1snc2c1OCC1CN21 | false | C1CC2CCC3CC3C2C1 | c1snc2c1OCC1CN21 | 154.194 | 38.743 | 0.7241 | 4 | 0 | 16 | 25.13 |
CC(C)C1=C(C)N=C(N)S1 | Cc1nc(N)sc1C(C)C | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 156.254 | 45.3524 | 2.15712 | 3 | 1 | 22 | 38.91 |
CC1=CN(SC1=NO)N=C | C=Nn1cc(C)c(=NO)s1 | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 157.198 | 39.3425 | 0.61162 | 5 | 1 | 17 | 49.88 |
CC1NC(=S)NC2CNC12 | CC1NC(=S)NC2CNC12 | true | CC1CC(C)C2CCC2C1 | S=C1NCC2NCC2N1 | 157.242 | 43.9101 | -0.807 | 2 | 3 | 21 | 36.09 |
CC(C#C)N1C=CSC1=O | C#CC(C)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 153.206 | 42.123 | 1.104 | 3 | 0 | 17 | 22 |
CC=CC(=C)S(=O)(=O)C=O | C=C(C=CC)S(=O)(=O)C=O | false | CCCC(C)C(C)(C)CC | 160.194 | 39.6243 | 0.6812 | 3 | 0 | 18 | 51.21 | |
CCOC(C)S(=O)(=O)C#N | CCOC(C)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 163.198 | 35.6208 | 0.26478 | 4 | 0 | 19 | 67.16 | |
OC1=C(NC2CC2)N=NS1 | Oc1snnc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1snnc1NC1CC1 | 157.198 | 38.2185 | 0.818 | 5 | 2 | 17 | 58.04 |
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