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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCS(=O)(=O)C(C)C#C | C#CC(C)S(=O)(=O)CNC | false | CCCC(C)(C)C(C)CC | 161.226 | 41.1415 | -0.4002 | 3 | 1 | 21 | 46.17 | |
NS(=O)(=O)NC1COC=C1 | NS(=O)(=O)NC1C=COC1 | false | CC(C)(C)CC1CCCC1 | C1=COCC1 | 164.186 | 35.1229 | -1.308 | 3 | 2 | 18 | 81.42 |
CC(C)=C1COCS1(=O)=O | CC(C)=C1COCS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1COCS1(=O)=O | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
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 | 167.234 | 39.599 | -2.0506 | 4 | 3 | 23 | 112.2 | |
CCCOC1=NC(C)=CS1 | CCCOc1nc(C)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.238 | 42.637 | 2.24032 | 3 | 0 | 21 | 22.12 |
OC1(C=NNS1(=O)=O)C#C | C#CC1(O)C=NNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 160.154 | 34.3303 | -1.773 | 4 | 2 | 14 | 78.76 |
OC1CC2=C(C=C1)N=CS2 | OC1C=Cc2ncsc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2ncsc2CC1 | 153.206 | 40.8588 | 1.0733 | 3 | 1 | 17 | 33.12 |
CNCCNC(=S)N1CC1 | CNCCNC(=S)N1CC1 | true | CCCCCC(C)C1CC1 | C1CN1 | 159.258 | 46.1004 | -0.6041 | 2 | 2 | 23 | 27.07 |
O=S1(=O)CN2CC3OC3C12 | O=S1(=O)CN2CC3OC3C21 | false | CC1(C)CC2CC3CC3C21 | O=S1(=O)CN2CC3OC3C21 | 161.182 | 32.9418 | -1.2186 | 4 | 0 | 17 | 49.91 |
C1OCC2=C(CO1)C=NS2 | c1nsc2c1COCOC2 | false | C1CCC2CCCC2CC1 | c1nsc2c1COCOC2 | 157.194 | 36.559 | 1.1474 | 4 | 0 | 17 | 31.35 |
O=S1(=O)NOCC2CCN12 | O=S1(=O)NOCC2CCN21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NOCC2CCN21 | 164.186 | 33.1185 | -1.1597 | 3 | 1 | 18 | 58.64 |
OC1=C(N=C(S1)C=C)C#N | C=Cc1nc(C#N)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 152.178 | 38.5848 | 1.36338 | 4 | 1 | 14 | 56.91 |
NC(=S)N(NC1CC1)C=C | C=CN(NC1CC1)C(N)=S | false | CCC(CC1CC1)C(C)C | C1CC1 | 157.242 | 44.9791 | 0.3425 | 2 | 2 | 21 | 41.29 |
NC1C(ONS1(=O)=O)C=C | C=CC1ONS(=O)(=O)C1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCON1 | 164.186 | 35.1009 | -1.3096 | 4 | 2 | 18 | 81.42 |
NS(=O)(=O)C=CC(O)C#C | C#CC(O)C=CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.182 | 37.087 | -1.2173 | 3 | 2 | 17 | 80.39 | |
C=CC1=CCC2=C1C=NS2 | C=CC1=CCc2sncc21 | false | CCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
CNCC(O)C1=CC=CS1 | CNCC(O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 157.238 | 43.2055 | 1.0009 | 3 | 2 | 21 | 32.26 |
CC(C)NC1=C(Cl)C=CO1 | CC(C)Nc1occc1Cl | false | CC(C)CC1CCCC1C | c1ccoc1 | 159.616 | 42.4767 | 2.7533 | 2 | 1 | 20 | 25.17 |
CC1=C(N)C=CC(O)=C1Cl | Cc1c(N)ccc(O)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
O=S1(=O)CNC2C(C#N)C12 | N#CC1C2NCS(=O)(=O)C12 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)CNC2CC21 | 158.182 | 33.6015 | -1.14752 | 4 | 1 | 16 | 69.96 |
CC=CC1=C(Cl)C(Cl)=CO1 | CC=Cc1occ(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 177.03 | 43.436 | 3.6195 | 1 | 0 | 16 | 13.14 |
OC(C=O)C1=CC(Cl)=CN1 | O=CC(O)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 159.572 | 36.8265 | 0.9004 | 2 | 2 | 16 | 53.09 |
OCC1CCC2=CSN=C12 | OCC1CCc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCC2 | 155.222 | 40.2618 | 1.1652 | 3 | 1 | 19 | 33.12 |
CC=NOC1=C(O)C=CS1 | CC=NOc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.194 | 40.7778 | 1.8382 | 4 | 1 | 17 | 41.82 |
CC1=C(C=NO)C(N)=NS1 | Cc1snc(N)c1C=NO | false | CCCC1C(C)CCC1C | c1cnsc1 | 157.198 | 40.6439 | 0.84182 | 5 | 2 | 17 | 71.5 |
CC1OCCS(=O)(=O)C1C | CC1OCCS(=O)(=O)C1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCOCC1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 43.37 |
CC12CN1NC(=S)NCC2 | CC12CCNC(=S)NN1C2 | false | CC1CCCC2(C)CC2C1 | S=C1NCCC2CN2N1 | 157.242 | 43.4644 | -0.1565 | 2 | 2 | 21 | 27.07 |
C=C1C(=O)OC2=C1SC=C2 | C=C1C(=O)Oc2ccsc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Oc2ccsc21 | 152.174 | 38.988 | 1.6803 | 3 | 0 | 14 | 26.3 |
CN1N=C(N)C(Cl)=CC1=O | Cn1nc(N)c(Cl)cc1=O | false | CC1CC(C)C(C)CC1C | O=c1cccn[nH]1 | 159.576 | 38.9004 | 0.0159 | 4 | 1 | 16 | 60.91 |
CC1=CNC(=S)NC1CO | CC1=CNC(=S)NC1CO | true | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 158.226 | 43.5002 | -0.2712 | 2 | 3 | 20 | 44.29 |
CCOCC1=C(O)N=CS1 | CCOCc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 159.21 | 39.1088 | 1.3852 | 4 | 1 | 19 | 42.35 |
O=C1C=CC2=NNSC2=N1 | O=c1ccc2n[nH]sc-2n1 | false | CC1CCC2CCCC2C1 | O=c1ccc2n[nH]sc-2n1 | 153.166 | 37.1517 | 0.3312 | 4 | 1 | 13 | 58.64 |
CC(C)C1=NC(=O)SN1N | CC(C)c1nc(=O)sn1N | false | CC1CC(C)C(C(C)C)C1 | O=c1nc[nH]s1 | 159.214 | 40.6134 | 0.142 | 5 | 1 | 19 | 60.91 |
CC1=NC=NC(=N)C=C1Cl | Cc1ncnc(=N)cc1Cl | false | CC1CCCC(C)C(C)C1 | N=c1cccncn1 | 155.588 | 37.6337 | 0.91789 | 3 | 1 | 16 | 49.63 |
ClC1=C2CCN2C(C=C)=C1 | C=Cc1cc(Cl)c2n1CC2 | false | CCC1CC(C)C2CCC12 | c1cc2n(c1)CC2 | 153.612 | 43.237 | 2.3406 | 1 | 0 | 18 | 4.93 |
CCC1=NC(=NS1)C(N)=O | CCc1nc(C(N)=O)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 157.198 | 37.8049 | 0.1994 | 4 | 1 | 17 | 68.87 |
COS(=O)(=O)C#CC(C)=C | C=C(C)C#CS(=O)(=O)OC | false | CCC(C)(C)CCC(C)C | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 | |
OC(C#C)S(=O)(=O)NN=C | C#CC(O)S(=O)(=O)NN=C | false | CCCC(C)(C)C(C)CC | 162.17 | 36.4443 | -1.527 | 4 | 2 | 16 | 78.76 | |
NC1=CC(O)=C2SC=CN12 | Nc1cc(O)c2sccn12 | false | CC1CC(C)C2CCCC12 | c1cc2sccn2c1 | 154.194 | 41.3512 | 1.2886 | 4 | 2 | 16 | 50.66 |
NCC1NCC2=NSC=C12 | NCC1NCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CNC2 | 155.226 | 40.7491 | 0.2461 | 4 | 2 | 19 | 50.94 |
C1NC1C1=C2NCC2=NS1 | C1Nc2c1nsc2C1CN1 | false | C1CC1C1CCC2CCC21 | C1Nc2c1nsc2C1CN1 | 153.21 | 40.1844 | 0.7129 | 4 | 2 | 17 | 46.86 |
CC=CC1=C2COC2=NS1 | CC=Cc1snc2c1CO2 | false | CCCC1CCC2CCC12 | c1snc2c1CO2 | 153.206 | 41.154 | 2.0686 | 3 | 0 | 17 | 22.12 |
CCC#CC1=NC(O)=CS1 | CCC#Cc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.206 | 40.9478 | 1.6102 | 3 | 1 | 17 | 33.12 |
CNC1=C(OC)C(Cl)=CO1 | CNc1occ(Cl)c1OC | false | CCC1CCC(C)C1CC | c1ccoc1 | 161.588 | 39.8167 | 1.9833 | 3 | 1 | 18 | 34.4 |
CC(O)C1=C(SN=C1)C#C | C#Cc1sncc1C(C)O | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.206 | 40.6828 | 1.1777 | 3 | 1 | 17 | 33.12 |
C=C1CN=C2SNC=C2C1 | C=C1CN=C2SNC=C2C1 | true | CC1CCC2CCCC2C1 | C=C1CN=C2SNC=C2C1 | 152.222 | 44.8687 | 1.4801 | 3 | 1 | 18 | 24.39 |
CON1C2CC(C2)NC1=S | CON1C(=S)NC2CC1C2 | false | CCC1C(C)CC2CC1C2 | S=C1NC2CC(C2)N1 | 158.226 | 41.3917 | 0.2689 | 2 | 1 | 20 | 24.5 |
OCCNC1=CNSC1=N | N=c1s[nH]cc1NCCO | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 159.214 | 40.0999 | -0.04013 | 4 | 4 | 19 | 71.9 |
CCN(C=C)C(=S)NN=C | C=CN(CC)C(=S)NN=C | false | CCCC(C)C(CC)CC | 157.242 | 47.8597 | 0.9419 | 2 | 1 | 21 | 27.63 | |
O=C(CC1=CSC=N1)C#N | N#CC(=O)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 152.178 | 36.438 | 0.77828 | 4 | 0 | 14 | 53.75 |
O=S1(=O)CN=CN1CC#N | N#CCN1C=NCS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CN=CN1 | 159.17 | 34.5978 | -0.85882 | 4 | 0 | 15 | 73.53 |
CNC(=S)NC1COC=C1 | CNC(=S)NC1C=COC1 | false | CCC(C)CC1CCCC1 | C1=COCC1 | 158.226 | 43.6734 | -0.0072 | 2 | 2 | 20 | 33.29 |
C=CCCOC1=NC=CS1 | C=CCCOc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 42.423 | 2.098 | 3 | 0 | 19 | 22.12 |
CC1CS(=O)(=O)CCC1=O | CC1CS(=O)(=O)CCC1=O | true | CC1CCC(C)(C)CC1C | O=C1CCS(=O)(=O)CC1 | 162.21 | 37.4418 | 0.0101 | 3 | 0 | 20 | 51.21 |
NN1SC(=CC1=N)C1CO1 | N=c1cc(C2CO2)sn1N | false | CC1CC(C2CC2)CC1C | N=c1cc(C2CO2)s[nH]1 | 157.198 | 37.0071 | -0.18583 | 5 | 2 | 17 | 67.33 |
CN(N)C(=S)NC(=O)C#C | C#CC(=O)NC(=S)N(C)N | false | CCC(C)CC(C)C(C)C | 157.198 | 41.5241 | -1.1738 | 3 | 2 | 17 | 58.36 | |
OCC1C(O)C=CS1(=O)=O | O=S1(=O)C=CC(O)C1CO | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 164.182 | 34.9404 | -1.3497 | 4 | 2 | 18 | 74.6 |
CC1=CC=NNS(=O)(=O)C1 | CC1=CC=NNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=CC=NN1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CC1CN(C=N)S(=O)(=O)N1 | CC1CN(C=N)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)NCCN1 | 163.202 | 37.0072 | -0.86803 | 3 | 2 | 19 | 73.26 |
CC1NC2=CSC(CN)=C12 | CC1Nc2csc(CN)c21 | false | CCC1CCC2CC(C)C12 | c1scc2c1CN2 | 154.238 | 44.2481 | 1.6933 | 3 | 2 | 20 | 38.05 |
CCCC1=CC(=CS1)C#C | C#Cc1csc(CCC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 150.246 | 46.249 | 2.6819 | 1 | 0 | 20 | 0 |
CC1OC(=O)C2=CSC=C12 | CC1OC(=O)c2cscc21 | false | CC1CC(C)C2CCCC12 | O=C1OCc2cscc21 | 154.19 | 38.1495 | 1.9795 | 3 | 0 | 16 | 26.3 |
CNN1C(O)=CC(Cl)=C1C | CNn1c(O)cc(Cl)c1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 41.1285 | 1.32882 | 3 | 2 | 19 | 37.19 |
CCOCCCS(C)(=O)=O | CCOCCCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 166.242 | 40.8208 | 0.4576 | 3 | 0 | 24 | 43.37 | |
C=NN1C=CC=CNC1=S | C=NN1C=CC=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=CC=CN1 | 153.21 | 45.4017 | 0.8195 | 2 | 1 | 17 | 27.63 |
CC(C=C)N1SN=NC1=O | C=CC(C)n1snnc1=O | false | CCC(C)C1CCCC1C | O=c1nns[nH]1 | 157.198 | 39.077 | 0.4468 | 5 | 0 | 17 | 47.78 |
CN1C(=O)NS(=O)(=O)C1=C | C=C1N(C)C(=O)NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1NC(=O)NS1(=O)=O | 162.17 | 34.3545 | -0.5576 | 3 | 1 | 16 | 66.48 |
CC1CCN(C)S(=O)(=O)C1 | CC1CCN(C)S(=O)(=O)C1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCCN1 | 163.242 | 40.1978 | 0.2878 | 2 | 0 | 23 | 37.38 |
CCN1C2CC2CNC1=S | CCN1C(=S)NCC2CC21 | false | CCC1C(C)CCC2CC21 | S=C1NCC2CC2N1 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.27 |
CCC1=CC(CNC)=CS1 | CCc1cc(CNC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.266 | 46.4607 | 2.0299 | 2 | 1 | 23 | 12.03 |
NC1=CS(=O)(=O)C=C1C#C | C#CC1=CS(=O)(=O)C=C1N | false | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=C1 | 155.178 | 38.1062 | -0.268 | 3 | 1 | 15 | 60.16 |
C=CC1NNC2=NSC=C12 | C=CC1NNc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CNN2 | 153.21 | 41.8104 | 1.3003 | 4 | 2 | 17 | 36.95 |
O=S1(=O)CCC11CON=C1 | O=S1(=O)CCC12C=NOC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CCC12C=NOC2 | 161.182 | 35.5788 | -0.4403 | 4 | 0 | 17 | 55.73 |
NC(=O)C1=NN=CC=C1Cl | NC(=O)c1nnccc1Cl | false | CC(C)C1CCCCC1C | c1ccnnc1 | 157.56 | 35.5599 | 0.2289 | 3 | 1 | 14 | 68.87 |
O=C1OC(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)C(=O)O1 | false | CCC1CC(C)C(C)(C)C1 | O=C1OCCS1(=O)=O | 160.15 | 32.8888 | -0.4468 | 4 | 0 | 14 | 60.44 |
NC1=NSC2=C1CN1CC21 | Nc1nsc2c1CN1CC21 | false | CC1CCC2C1CC1CC12 | c1nsc2c1CN1CC21 | 153.21 | 39.6774 | 0.5956 | 4 | 1 | 17 | 41.92 |
CC1CC1C1=NSN=C1C | Cc1nsnc1C1CC1C | false | CC1CCCC1C1CC1C | c1nsnc1C1CC1 | 154.238 | 41.168 | 1.96992 | 3 | 0 | 20 | 25.78 |
CNC1=C(Cl)C(O)=CN1N | CNc1c(Cl)c(O)cn1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.592 | 40.8039 | 0.6026 | 4 | 3 | 18 | 63.21 |
CC1=CSN2C(=O)CN=C12 | CC1=CSN2C(=O)CN=C12 | true | CC1CCC2C(C)CCC12 | O=C1CN=C2C=CSN12 | 154.194 | 40.496 | 0.7927 | 3 | 0 | 16 | 32.67 |
C=C1CNC(=S)N1NC=O | C=C1CNC(=S)N1NC=O | true | CCCC1C(C)CCC1C | C=C1CNC(=S)N1 | 157.198 | 40.7794 | -0.6488 | 2 | 2 | 17 | 44.37 |
CN=C1C=NSN1CC#N | CN=c1cnsn1CC#N | false | CCCC1CCCC1CC | N=c1cns[nH]1 | 154.198 | 37.204 | -0.00132 | 5 | 0 | 16 | 53.97 |
NC(=S)N1NC(C=C1)C#N | N#CC1C=CN(C(N)=S)N1 | false | CCC1CCC(C(C)C)C1 | C1=CNNC1 | 154.198 | 40.3011 | -0.54392 | 3 | 2 | 16 | 65.08 |
CC1CC(=NN)S(=O)(=O)O1 | CC1CC(=NN)S(=O)(=O)O1 | true | CCC1CC(C)CC1(C)C | N=C1CCOS1(=O)=O | 164.186 | 35.7062 | -0.6028 | 5 | 1 | 18 | 81.75 |
COC1=CC2OC1S2(=O)=O | COC1=CC2OC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2C=CC1O2 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
C=C1OC2OCC1S2(=O)=O | C=C1OC2OCC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | C=C1OC2OCC1S2(=O)=O | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
CCN(C=CCO)C(N)=S | CCN(C=CCO)C(N)=S | true | CCCCC(CC)C(C)C | 160.242 | 45.3912 | 0.0579 | 2 | 2 | 22 | 49.49 | |
CNC(C)C1=CC(C)=CS1 | CNC(C)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.266 | 46.5307 | 2.33692 | 2 | 1 | 23 | 12.03 |
CCS(=O)(=O)C(=O)C(C)=C | C=C(C)C(=O)S(=O)(=O)CC | false | CCC(C)(C)C(C)C(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
C=C1C=NN=C2C=CSN12 | C=C1C=NN=C2C=CSN12 | true | CC1CCCC2CCCC12 | C=C1C=NN=C2C=CSN12 | 151.194 | 43.637 | 1.3755 | 4 | 0 | 15 | 27.96 |
COS(=O)(=O)C1CCNC1 | COS(=O)(=O)C1CCNC1 | true | CCC(C)(C)C1CCCC1 | C1CCNC1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
NCCC1NC(=S)N2CC12 | NCCC1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | S=C1NCC2CN12 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 41.06 |
CC(C)(OS(N)(=O)=O)C=C | C=CC(C)(C)OS(N)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 165.214 | 38.4682 | 0.1711 | 3 | 1 | 21 | 69.39 | |
NN1C(CO)CCS1(=O)=O | NN1C(CO)CCS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 166.202 | 35.304 | -1.7435 | 4 | 2 | 20 | 83.63 |
OC1C=CCC2=C1N=CS2 | OC1C=CCc2scnc21 | false | CC1CCCC2CCCC12 | C1=CCc2scnc2C1 | 153.206 | 39.9178 | 1.2888 | 3 | 1 | 17 | 33.12 |
NC12CC(C1)C1=NSN=C21 | NC12CC(C1)c1nsnc12 | false | CC12CC(C1)C1CCCC12 | C1C2CC1c1nsnc12 | 153.21 | 37.7494 | 0.5831 | 4 | 1 | 17 | 51.8 |
ClC1=C(C#C)N(C=C1)N=C | C#Cc1c(Cl)ccn1N=C | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 152.584 | 42.324 | 1.5865 | 2 | 0 | 15 | 17.29 |
O=S1(=O)CC2CC=CCN12 | O=S1(=O)CC2CC=CCN21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2CC=CCN21 | 159.21 | 38.0378 | -0.0397 | 2 | 0 | 19 | 37.38 |
NCC(=O)N1CCNC1=S | NCC(=O)N1CCNC1=S | true | CCC(C)C1CCCC1C | S=C1NCCN1 | 159.214 | 41.3681 | -1.3382 | 3 | 2 | 19 | 58.36 |
NCC(=C)CCS(N)(=O)=O | C=C(CN)CCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 164.23 | 40.7856 | -0.8201 | 3 | 2 | 22 | 86.18 | |
CC(O)CS(=O)(=O)C(N)=N | CC(O)CS(=O)(=O)C(=N)N | false | CC(C)CC(C)(C)C(C)C | 166.202 | 37.3817 | -1.32453 | 4 | 3 | 20 | 104.24 |
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