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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CC1=C(N=CS1)C#N | CC#Cc1scnc1C#N | false | CCCC1CCCC1CC | c1cscn1 | 148.19 | 39.381 | 1.38618 | 3 | 0 | 14 | 36.68 |
CC#CC1CN(C)C(=S)N1 | CC#CC1CN(C)C(=S)N1 | true | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 154.238 | 45.6017 | 0.1982 | 1 | 1 | 20 | 15.27 |
CC1(O)C=NN=CS1(=O)=O | CC1(O)C=NN=CS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)C=NN=CC1 | 162.17 | 36.5276 | -0.8626 | 5 | 1 | 16 | 79.09 |
CC1=CSC2=C1CCOC2 | Cc1csc2c1CCOC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)COCC2 | 154.234 | 42.416 | 2.12922 | 2 | 0 | 20 | 9.23 |
CC(NCCN)S(N)(=O)=O | CC(NCCN)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 167.234 | 39.6263 | -1.8308 | 4 | 3 | 23 | 98.21 | |
COCCC1=C(C)N=CS1 | COCCc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 157.238 | 42.431 | 1.64042 | 3 | 0 | 21 | 22.12 |
CCOC1=CS(=O)(=O)NC1 | CCOC1=CS(=O)(=O)NC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
ClC1=CNN2C=CC(Cl)=C12 | Clc1ccn2[nH]cc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cc[nH]n2c1 | 175.018 | 41.7677 | 2.5742 | 1 | 1 | 14 | 20.2 |
CC1C(=C)C=C(C)S1(=O)=O | C=C1C=C(C)S(=O)(=O)C1C | false | CC1CC(C)C(C)(C)C1C | C=C1C=CS(=O)(=O)C1 | 158.222 | 41.2788 | 1.2633 | 2 | 0 | 20 | 34.14 |
O=S1(=O)OCCC1C1CC1 | O=S1(=O)OCCC1C1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)OCCC1C1CC1 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
OCCCOC1=NC=CS1 | OCCCOc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 159.21 | 39.3118 | 0.9043 | 4 | 1 | 19 | 42.35 |
CC(N)C(=C)C1=CN=CS1 | C=C(c1cncs1)C(C)N | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 154.238 | 44.7974 | 1.5035 | 3 | 1 | 20 | 38.91 |
NC1=CC(O)=C(NC=N)S1 | N=CNc1sc(N)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.198 | 42.8026 | 1.05487 | 4 | 4 | 17 | 82.13 |
N#CC1=CN2C=NSC2=C1 | N#Cc1cc2sncn2c1 | false | CCC1CC2CCCC2C1 | c1cc2sncn2c1 | 149.178 | 37.784 | 1.26748 | 4 | 0 | 13 | 41.09 |
N=CNS(=O)(=O)CCC#N | N#CCCS(=O)(=O)NC=N | false | CCCCC(C)(C)CCC | 161.186 | 35.9362 | -0.57345 | 4 | 2 | 17 | 93.81 | |
CC1COC2=CC(=O)SN12 | CC1COc2cc(=O)sn21 | false | CC1CC2CCC(C)C2C1 | O=c1cc2n(s1)CCO2 | 157.194 | 38.785 | 0.8632 | 4 | 0 | 17 | 31.23 |
COCC1OC2=CSN=C12 | COCC1Oc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1OC2 | 157.194 | 37.359 | 1.223 | 4 | 0 | 17 | 31.35 |
CNCC1CN1S(N)(=O)=O | CNCC1CN1S(N)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CN1 | 165.218 | 37.5279 | -1.9065 | 3 | 2 | 21 | 75.2 |
CC(O)C1=C(N)SC(C)=N1 | Cc1nc(C(C)O)c(N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 158.226 | 41.8972 | 1.08702 | 4 | 2 | 20 | 59.14 |
O=C1CCC2=NSC=C2O1 | O=C1CCc2nscc2O1 | false | CC1CCC2CCCC2C1 | O=C1CCc2nscc2O1 | 155.178 | 36.07 | 0.9947 | 4 | 0 | 15 | 39.19 |
CN1CCC2(CN2)S1(=O)=O | CN1CCC2(CN2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)NCCC12CN2 | 162.214 | 36.9005 | -1.0488 | 3 | 1 | 20 | 59.32 |
CC1=C2N=CNCC2=CS1 | Cc1scc2c1N=CNC2 | false | CC1CCC2CCCCC12 | C1=Nc2cscc2CN1 | 152.222 | 44.0477 | 1.81952 | 3 | 1 | 18 | 24.39 |
COCC=NN(C)C(N)=S | COCC=NN(C)C(N)=S | true | CCCCCC(C)C(C)C | 161.23 | 44.9164 | -0.206 | 3 | 1 | 21 | 50.85 | |
CC(=C)OCS(=O)(=O)C=C | C=CS(=O)(=O)COC(=C)C | false | CCC(C)(C)CCC(C)C | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
CC1NC(=S)N2CC2C1=C | C=C1C(C)NC(=S)N2CC12 | false | CC1CC(C)C2CC2C1C | C=C1CNC(=S)N2CC12 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.04 |
CN1N=CCC2CN2C1=S | CN1N=CCC2CN2C1=S | true | CC1CCCC2CC2C1C | S=C1NN=CCC2CN12 | 155.226 | 43.964 | 0.2768 | 2 | 0 | 19 | 18.61 |
CNS(=O)(=O)CCC(C)=C | C=C(C)CCS(=O)(=O)NC | false | CCC(C)(C)CCC(C)C | 163.242 | 42.2775 | 0.5018 | 2 | 1 | 23 | 46.17 | |
CC1C2OC2C(=C)S1(=O)=O | C=C1C2OC2C(C)S1(=O)=O | false | CC1C2CC2C(C)C1(C)C | C=C1C2OC2CS1(=O)=O | 160.194 | 36.1828 | 0.0844 | 3 | 0 | 18 | 46.67 |
CC(NC(=S)NC=C)C#N | C=CNC(=S)NC(C)C#N | false | CCCC(C)CC(C)CC | 155.226 | 44.1414 | 0.50608 | 2 | 2 | 19 | 47.85 | |
OC1=C(CCC#N)SN=C1 | N#CCCc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 154.194 | 37.7128 | 1.30488 | 4 | 1 | 16 | 56.91 |
NC1=NC=C2OCC2=C1Cl | Nc1ncc2c(c1Cl)CO2 | false | CC1CCC2CCC2C1C | c1cc2c(cn1)OC2 | 156.572 | 37.9914 | 1.2096 | 3 | 1 | 15 | 48.14 |
O=CC12CN1C=CS2(=O)=O | O=CC12CN1C=CS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)C=CN2CC21 | 159.166 | 33.5608 | -0.9032 | 4 | 0 | 15 | 54.22 |
ON=CCCC1=CSC=N1 | ON=CCCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 40.7135 | 1.5357 | 4 | 1 | 18 | 45.48 |
NS(=O)(=O)C(C=C)=CC=C | C=CC=C(C=C)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 159.21 | 41.5842 | 0.5308 | 2 | 1 | 19 | 60.16 | |
OCCC1=NN=NC=C1Cl | OCCc1nnncc1Cl | false | CCCC1CCCCC1C | c1cnnnc1 | 159.576 | 35.6268 | 0.0598 | 4 | 1 | 16 | 58.9 |
CC(CN)C1=NSN=C1C | Cc1nsnc1C(C)CN | false | CCC(C)C1CCCC1C | c1cnsn1 | 157.242 | 42.1154 | 0.90872 | 4 | 1 | 21 | 51.8 |
CC1=C(Cl)C(C=NO)=CO1 | Cc1occ(C=NO)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.572 | 37.8355 | 2.04952 | 3 | 1 | 16 | 45.73 |
CCC#CS(=O)(=O)C(N)=O | CCC#CS(=O)(=O)C(N)=O | true | CCCCC(C)(C)C(C)C | 161.182 | 36.5702 | -0.1492 | 3 | 1 | 17 | 77.23 | |
CN1C(C=C)C2=NSN=C12 | C=CC1c2nsnc2N1C | false | CCC1C(C)C2CCCC12 | C1Nc2nsnc21 | 153.21 | 41.25 | 1.215 | 4 | 0 | 17 | 29.02 |
C=C1COC2=C(C1)SN=N2 | C=C1COc2nnsc2C1 | false | CC1CCC2CCCC2C1 | C=C1COc2nnsc2C1 | 154.194 | 38.248 | 1.0292 | 4 | 0 | 16 | 35.01 |
COC1(C)C=COS1(=O)=O | COC1(C)C=COS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
CC1CC2N1N=CS2(=O)=O | CC1CC2N1N=CS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)C=NN2CCC21 | 160.198 | 37.1178 | -0.2216 | 4 | 0 | 18 | 49.74 |
CNC1=NSC(C)=C1C#N | CNc1nsc(C)c1C#N | false | CCC1CCC(C)C1CC | c1cnsc1 | 153.21 | 41.1127 | 1.3649 | 4 | 1 | 17 | 48.71 |
CN1C=NS(=O)(=O)C1=CN | CN1C=NS(=O)(=O)C1=CN | true | CCC1C(C)CCC1(C)C | C=C1NC=NS1(=O)=O | 161.186 | 37.4452 | -0.9525 | 4 | 1 | 17 | 75.76 |
OS(=O)(=O)C=NN=CC#C | C#CC=NN=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 160.154 | 37.3656 | -0.4785 | 4 | 1 | 14 | 79.09 | |
C1NCC2=C(C=C1)N=NS2 | C1=Cc2nnsc2CNC1 | false | C1CCC2CCCC2CC1 | C1=Cc2nnsc2CNC1 | 153.21 | 40.6497 | 0.6545 | 4 | 1 | 17 | 37.81 |
CN1CC(C)=CN(N)C1=S | CC1=CN(N)C(=S)N(C)C1 | false | CC1CC(C)C(C)C(C)C1 | S=C1NC=CCN1 | 157.242 | 45.0114 | 0.2962 | 2 | 1 | 21 | 32.5 |
S=C(NCC#C)NC1CC1 | C#CCNC(=S)NC1CC1 | false | CCCCC(C)CC1CC1 | C1CC1 | 154.238 | 45.5914 | 0.2461 | 1 | 2 | 20 | 24.06 |
CN=C1NC2CC2S1(=O)=O | CN=C1NC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | N=C1NC2CC2S1(=O)=O | 160.198 | 37.6075 | -0.8689 | 3 | 1 | 18 | 58.53 |
N=C1NCC2CS(=O)(=O)C12 | N=C1NCC2CS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | N=C1NCC2CS(=O)(=O)C12 | 160.198 | 36.7942 | -1.01993 | 3 | 2 | 18 | 70.02 |
NC1C(=C)CCOS1(=O)=O | C=C1CCOS(=O)(=O)C1N | false | CC1CCCC(C)(C)C1C | C=C1CCOS(=O)(=O)C1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
C=C1C=NN=COS1(=O)=O | C=C1C=NN=COS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=NN=COS1(=O)=O | 160.154 | 36.1288 | -0.1258 | 5 | 0 | 14 | 68.09 |
CCCN=CNC(=S)NC | CCCN=CNC(=S)NC | true | CCCCCCC(C)CC | 159.258 | 48.4434 | 0.5186 | 2 | 2 | 23 | 36.42 | |
CNC(=O)C(C)NC(N)=S | CNC(=O)C(C)NC(N)=S | true | CCC(C)C(C)CC(C)C | 161.23 | 43.4498 | -1.0459 | 2 | 3 | 21 | 67.15 | |
N=CNCCC1=NC=CS1 | N=CNCCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.226 | 42.6044 | 0.88227 | 3 | 2 | 19 | 48.77 |
C1C2CN=C3C=CSN3C12 | C1=CC2=NCC3CC3N2S1 | false | C1CC2CCC3CC3C2C1 | C1=CC2=NCC3CC3N2S1 | 152.222 | 42.767 | 1.2645 | 3 | 0 | 18 | 15.6 |
OCC#CCC1=CSC=N1 | OCC#CCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 40.6798 | 0.6813 | 3 | 1 | 17 | 33.12 |
COC1C2CNS(=O)(=O)C12 | COC1C2CNS(=O)(=O)C21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)NCC2CC21 | 163.198 | 34.9975 | -1.0672 | 3 | 1 | 19 | 55.4 |
C=NN1C(CS1(=O)=O)C#N | C=NN1C(C#N)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 159.17 | 34.5758 | -0.86042 | 4 | 0 | 15 | 73.53 |
CC1=C(N)SC2=C1SN=C2 | Cc1c(N)sc2cnsc12 | false | CC1CC2CCCC2C1C | c1cc2sncc2s1 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
NCC1=C(SC=C1N)C=C | C=Cc1scc(N)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.238 | 46.7138 | 1.432 | 3 | 2 | 20 | 52.04 |
CCNC1=C(Cl)C=C(N)S1 | CCNc1sc(N)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 176.672 | 47.9051 | 2.4155 | 3 | 2 | 19 | 38.05 |
CC(C)S(=O)(=O)OCCN | CC(C)S(=O)(=O)OCCN | true | CCCCC(C)(C)C(C)C | 167.23 | 39.0622 | -0.3001 | 4 | 1 | 23 | 69.39 | |
ClC1=CON=C1C#CC#N | N#CC#Cc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 152.54 | 34.004 | 1.20308 | 3 | 0 | 11 | 49.82 |
CCC1=CSC(N)=C1CN | CCc1csc(N)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.254 | 46.0008 | 1.3514 | 3 | 2 | 22 | 52.04 |
NC12CC(C1)N(O)S2(=O)=O | NC12CC(C1)N(O)S2(=O)=O | true | CC1C2CC(C)(C2)C1(C)C | O=S1(=O)NC2CC1C2 | 164.186 | 32.4857 | -1.1616 | 4 | 2 | 18 | 83.63 |
O=S1(=O)C2NC2CC1C#C | C#CC1CC2NC2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2NC21 | 157.194 | 36.8695 | -0.8954 | 3 | 1 | 17 | 56.08 |
NC(=O)CCC1=CN=NS1 | NC(=O)CCc1cnns1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 157.198 | 37.4244 | -0.044 | 4 | 1 | 17 | 68.87 |
CC1=C(O)SC(C=C)=C1O | C=Cc1sc(O)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 156.206 | 42.4766 | 2.11072 | 3 | 2 | 18 | 40.46 |
C#CC1CN1C1=CSC=N1 | C#CC1CN1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(N2CC2)cs1 | 150.206 | 42.081 | 0.9649 | 3 | 0 | 16 | 15.9 |
NC(=O)C1CNC(=S)NC1 | NC(=O)C1CNC(=S)NC1 | true | CC1CCC(C(C)C)CC1 | S=C1NCCCN1 | 159.214 | 41.2878 | -1.4344 | 2 | 3 | 19 | 67.15 |
CN(C)C(CO)S(N)(=O)=O | CN(C)C(CO)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 168.218 | 37.668 | -1.8451 | 4 | 2 | 22 | 83.63 | |
COC1=C(Cl)C(=NS1)C#C | C#Cc1nsc(OC)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 173.624 | 41.611 | 1.7864 | 3 | 0 | 14 | 22.12 |
CCC1C(N1C)S(C)(=O)=O | CCC1C(S(C)(=O)=O)N1C | false | CCC1C(C)C1C(C)(C)C | C1CN1 | 163.242 | 40.4738 | 0.0811 | 3 | 0 | 23 | 37.15 |
C=CCC1=NC(C=O)=CS1 | C=CCc1nc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 41.4025 | 1.6841 | 3 | 0 | 17 | 29.96 |
CC1=C(Cl)C(=CO1)N1CC1 | Cc1occ(N2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(N2CC2)co1 | 157.6 | 40.668 | 2.06142 | 2 | 0 | 18 | 16.15 |
CC1CNCCOS1(=O)=O | CC1CNCCOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCNCCO1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
CC(O)(C1CO1)S(C)(=O)=O | CC(O)(C1CO1)S(C)(=O)=O | true | CC(C)(C)C(C)(C)C1CC1 | C1CO1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 66.9 |
CC1(O)C(CS1(=O)=O)C=C | C=CC1CS(=O)(=O)C1(C)O | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 38.0976 | -0.0745 | 3 | 1 | 20 | 54.37 |
CC1=C(C2CO2)C(=O)SN1 | Cc1[nH]sc(=O)c1C1CO1 | false | CC1CCC(C)C1C1CC1 | O=c1s[nH]cc1C1CO1 | 157.194 | 38.3697 | 0.81612 | 3 | 1 | 17 | 45.39 |
NC1=NC2=C(S1)C1CC1O2 | Nc1nc2c(s1)C1CC1O2 | false | CC1CC2CC3CC3C2C1 | c1nc2c(s1)C1CC1O2 | 154.194 | 38.3004 | 0.9736 | 4 | 1 | 16 | 48.14 |
CC(C)C1=NC(=N)SN1C | CC(C)c1nc(=N)sn1C | false | CC1CC(C)C(C(C)C)C1 | N=c1nc[nH]s1 | 157.242 | 41.0287 | 1.08447 | 4 | 1 | 21 | 41.67 |
CC1=CC=C(Cl)C=C1NO | Cc1ccc(Cl)cc1NO | false | CCC1CC(C)CCC1C | c1ccccc1 | 157.6 | 41.5982 | 2.44952 | 2 | 2 | 18 | 32.26 |
O=S1(=O)NCC2CC2CO1 | O=S1(=O)NCC2CC2CO1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)NCC2CC2CO1 | 163.198 | 34.4715 | -0.5129 | 3 | 1 | 19 | 55.4 |
O=C1NN2C3CC3N=C2S1 | O=C1NN2C(=NC3CC32)S1 | false | CC1CC2CC3CC3C2C1 | O=C1NN2C(=NC3CC32)S1 | 155.182 | 37.5897 | 0.1703 | 4 | 1 | 15 | 44.7 |
ON=CCS(=O)(=O)C1CC1 | O=S(=O)(CC=NO)C1CC1 | false | CCCCC(C)(C)C1CC1 | C1CC1 | 163.198 | 37.0873 | 0.0236 | 4 | 1 | 19 | 66.73 |
O=C1NN=C(CN2CC2)S1 | O=c1[nH]nc(CN2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]nc(CN2CC2)s1 | 157.198 | 38.0117 | -0.353 | 4 | 1 | 17 | 48.76 |
C=CCN=C1NSC(=O)N1 | C=CCN=c1[nH]sc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]sc(=O)[nH]1 | 157.198 | 39.9174 | -0.1488 | 3 | 2 | 17 | 61.01 |
CCOC1=NSC(NC)=C1 | CCOc1cc(NC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 158.226 | 42.8297 | 1.5835 | 4 | 1 | 20 | 34.15 |
CNS(=O)(=O)C(=O)C#CC | CC#CC(=O)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 161.182 | 36.4365 | -0.9145 | 3 | 1 | 17 | 63.24 | |
N=NC1=CC2=C(N1)C=CS2 | N=Nc1cc2sccc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2[nH]1 | 151.194 | 40.9834 | 2.89187 | 3 | 2 | 15 | 52 |
ON1CC=CC(=C)NC1=S | C=C1C=CCN(O)C(=S)N1 | false | CC1CCCC(C)C(C)C1 | C=C1C=CCNC(=S)N1 | 156.21 | 42.5062 | 0.6356 | 2 | 2 | 18 | 35.5 |
CC1=NC(C)=C(S1)C=NO | Cc1nc(C)c(C=NO)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 156.21 | 40.9685 | 1.56804 | 4 | 1 | 18 | 45.48 |
NS(=O)(=O)CCC=CC=C | C=CC=CCCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 161.226 | 41.9282 | 0.4072 | 2 | 1 | 21 | 60.16 | |
CC(CCS(C)(=O)=O)C#N | CC(C#N)CCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.226 | 39.1048 | 0.58078 | 3 | 0 | 21 | 57.93 | |
N=CNC=CC1=NSC=C1 | N=CNC=Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.21 | 43.0674 | 1.31047 | 3 | 2 | 17 | 48.77 |
O=S1(=O)NC=NC1C1CO1 | O=S1(=O)NC=NC1C1CO1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)NC=NC1C1CO1 | 162.17 | 34.0755 | -1.3274 | 4 | 1 | 16 | 71.06 |
OC1C2NC2C2=CSC=C12 | OC1c2cscc2C2NC12 | false | CC1C2CCCC2C2CC12 | c1scc2c1CC1NC21 | 153.206 | 38.9435 | 0.808 | 3 | 2 | 17 | 42.17 |
CCCC1=C(N)C(N)=CS1 | CCCc1scc(N)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.254 | 47.1388 | 1.865 | 3 | 2 | 22 | 52.04 |
CS(=O)(=O)C=CCC(N)=N | CS(=O)(=O)C=CCC(=N)N | false | CC(C)CCCC(C)(C)C | 162.214 | 40.5149 | -0.12923 | 3 | 2 | 20 | 84.01 |
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