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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(C(N)=S)C(C)=NC | CCN(C(N)=S)C(C)=NC | true | CCC(C)C(CC)C(C)C | 159.258 | 48.1984 | 0.6001 | 2 | 1 | 23 | 41.62 | |
CN(O)C(=S)N(C)N1CC1 | CN(O)C(=S)N(C)N1CC1 | true | CC(C)C(C)C(C)C1CC1 | C1CN1 | 161.23 | 41.4835 | -0.2453 | 3 | 1 | 21 | 29.72 |
CNC(=S)N(OC)C1CC1 | CNC(=S)N(OC)C1CC1 | true | CCC(C)C(CC)C1CC1 | C1CC1 | 160.242 | 43.5277 | 0.5165 | 2 | 1 | 22 | 24.5 |
NC=C1C(O)CCS1(=O)=O | NC=C1C(O)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CCCS1(=O)=O | 163.198 | 36.681 | -1.0341 | 4 | 2 | 19 | 80.39 |
CC1=COCC2=CSC=C12 | CC1=COCc2cscc21 | false | CC1CCCC2CCCC12 | C1=Cc2cscc2CO1 | 152.218 | 42.759 | 2.6391 | 2 | 0 | 18 | 9.23 |
S1C=CC(=C1)N1C=CN=C1 | c1cn(-c2ccsc2)cn1 | false | C1CCC(C2CCCC2)C1 | c1cn(-c2ccsc2)cn1 | 150.206 | 41.441 | 1.9338 | 3 | 0 | 16 | 17.82 |
C1CC2=C(OCO1)C=NS2 | c1nsc2c1OCOCC2 | false | C1CCC2CCCC2CC1 | c1nsc2c1OCOCC2 | 157.194 | 37.265 | 1.0521 | 4 | 0 | 17 | 31.35 |
ClC1=CSC2=C1NC(=O)C2 | O=C1Cc2scc(Cl)c2N1 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2sccc2N1 | 173.624 | 41.6627 | 1.8961 | 2 | 1 | 14 | 29.1 |
CN1C(=S)NC2CCN=C12 | CN1C(=S)NC2CCN=C21 | false | CC1CC2CCCC2C1C | S=C1NC2=NCCC2N1 | 155.226 | 44.2037 | -0.0229 | 2 | 1 | 19 | 27.63 |
NC(=S)NC1=CCOC=C1 | NC(=S)NC1=CCOC=C1 | true | CC(C)CC1CCCCC1 | C1=CCOC=C1 | 156.21 | 43.0961 | 0.2474 | 2 | 2 | 18 | 47.28 |
OCC1=C(SC=C1)[N+]([O-])=O | O=[N+]([O-])c1sccc1CO | false | CCC1CCCC1C(C)C | c1ccsc1 | 159.166 | 36.8962 | 1.1486 | 4 | 1 | 15 | 63.37 |
CNS(=O)(=O)NC(=N)C#C | C#CC(=N)NS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 161.186 | 37.6749 | -1.34933 | 3 | 3 | 17 | 82.05 | |
CN=C1SNC(C=O)=C1N | CN=c1s[nH]c(C=O)c1N | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 157.198 | 39.9566 | 0.0014 | 4 | 2 | 17 | 71.24 |
CCC1=NC=CC(C)=C1Cl | CCc1nccc(C)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 155.628 | 43.362 | 2.60582 | 1 | 0 | 20 | 12.89 |
NC1COS(=O)(=O)NC1=C | C=C1NS(=O)(=O)OCC1N | false | CC1CCC(C)(C)CC1C | C=C1CCOS(=O)(=O)N1 | 164.186 | 35.1229 | -1.308 | 4 | 2 | 18 | 81.42 |
O=S1(=O)CC2=CC=CN2N1 | O=S1(=O)Cc2cccn2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2cccn2N1 | 158.182 | 36.4165 | -0.125 | 3 | 1 | 16 | 51.1 |
C=CC1=C(CC#N)C=NS1 | C=Cc1sncc1CC#N | false | CCCC1CCCC1CC | c1cnsc1 | 150.206 | 41.522 | 1.85218 | 3 | 0 | 16 | 36.68 |
CC1C(=C)NS(=O)(=O)C1=O | C=C1NS(=O)(=O)C(=O)C1C | false | CC1CC(C)(C)C(C)C1C | C=C1CC(=O)S(=O)(=O)N1 | 161.182 | 35.3665 | -0.4042 | 3 | 1 | 17 | 63.24 |
O=S1(=O)CNC2(CC12)C#N | N#CC12CC1S(=O)(=O)CN2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)CNC2CC21 | 158.182 | 33.6715 | -1.00342 | 4 | 1 | 16 | 69.96 |
CNC(C)C(=C)NC(N)=S | C=C(NC(N)=S)C(C)NC | false | CCC(C)C(C)CC(C)C | 159.258 | 47.5828 | -0.0588 | 2 | 3 | 23 | 50.08 | |
CCOCC1=CC(C)=CS1 | CCOCc1cc(C)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.25 | 44.386 | 2.59302 | 2 | 0 | 22 | 9.23 |
CC1(N)CC1CS(O)(=O)=O | CC1(N)CC1CS(=O)(=O)O | false | CC(C)(C)CC1CC1(C)C | C1CC1 | 165.214 | 37.115 | -0.3885 | 3 | 2 | 21 | 80.39 |
OCC1C2CCS(=O)(=O)N12 | O=S1(=O)CCC2C(CO)N21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)CCC2CN21 | 163.198 | 34.9046 | -1.235 | 3 | 1 | 19 | 57.38 |
CC(N)=C1COCS1(=O)=O | CC(N)=C1COCS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1COCS1(=O)=O | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
CC1COC2=C1NSC2=O | CC1COc2c1[nH]sc2=O | false | CC1CCC2C(C)CCC12 | O=c1s[nH]c2c1OCC2 | 157.194 | 38.8497 | 0.9323 | 3 | 1 | 17 | 42.09 |
NC1C(N)C2=C(O)SC=C12 | NC1c2csc(O)c2C1N | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 156.21 | 39.8406 | 0.4669 | 4 | 3 | 18 | 72.27 |
OC1=C2CC=CCC2=CS1 | Oc1scc2c1CC=CC2 | false | CC1CCC2CCCCC12 | C1=CCc2cscc2C1 | 152.218 | 42.5318 | 2.1085 | 2 | 1 | 18 | 20.23 |
C#CCC1=NSC=C1C#C | C#CCc1nscc1C#C | false | CCCC1CCCC1CC | c1cnsc1 | 147.202 | 42.586 | 1.3001 | 2 | 0 | 15 | 12.89 |
CC1=CSC(C=C)=C1CO | C=Cc1scc(C)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.234 | 45.0698 | 2.19182 | 2 | 1 | 20 | 20.23 |
CNC1=CC2=C(N1)SN=C2 | CNc1cc2cnsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2cnsc2[nH]1 | 153.21 | 43.5174 | 1.6661 | 3 | 2 | 17 | 40.71 |
COCC1CNC(=S)NC1 | COCC1CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NCCCN1 | 160.242 | 43.9694 | -0.2733 | 2 | 2 | 22 | 33.29 |
CN1CS(=O)(=O)C=CN=C1 | CN1C=NC=CS(=O)(=O)C1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CN=CNC1 | 160.198 | 39.1818 | -0.1964 | 4 | 0 | 18 | 49.74 |
CC12CC(CO1)OS2(=O)=O | CC12CC(CO1)OS2(=O)=O | true | CC1(C)CC2CCC1(C)C2 | O=S1(=O)OC2COC1C2 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 52.6 |
O=S(=O)(C=CC1CC1)C#N | N#CS(=O)(=O)C=CC1CC1 | false | CCC(C)(C)CCC1CC1 | C1CC1 | 157.194 | 36.3968 | 0.80598 | 3 | 0 | 17 | 57.93 |
S1C=C(C=N1)C1=CSN=C1 | c1nscc1-c1cnsc1 | false | C1CCC(C2CCCC2)C1 | c1nscc1-c1cnsc1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
O=C1SNC=C1NC1CC1 | O=c1s[nH]cc1NC1CC1 | false | CC1CCCC1CC1CC1 | O=c1s[nH]cc1NC1CC1 | 156.21 | 41.5844 | 1.0107 | 3 | 2 | 18 | 44.89 |
NC(=S)NNCCOC=C | C=COCCNNC(N)=S | false | CCCCCCCC(C)C | 161.23 | 44.0728 | -0.5157 | 3 | 3 | 21 | 59.31 | |
CC1CC(=N)N(O)S1(=O)=O | CC1CC(=N)N(O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1CCS(=O)(=O)N1 | 164.186 | 34.351 | -0.22313 | 4 | 2 | 18 | 81.46 |
NCC(=C)CNC(=S)NO | C=C(CN)CNC(=S)NO | false | CCC(C)CCC(C)CC | 161.23 | 43.7173 | -0.6454 | 3 | 4 | 21 | 70.31 | |
CC1C(O)C2=CSC(=N)N12 | CC1C(O)c2csc(=N)n21 | false | CC1CCC2C(C)C(C)C12 | N=c1scc2n1CC2 | 156.21 | 37.8345 | 0.63707 | 4 | 2 | 18 | 49.01 |
CC(C(C)=O)C1=NN=CS1 | CC(=O)C(C)c1nncs1 | false | CC(C)C(C)C1CCCC1 | c1nncs1 | 156.21 | 39.005 | 1.2306 | 4 | 0 | 18 | 42.85 |
O=S1(=O)NCC1C=CC#N | N#CC=CC1CNS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 158.182 | 35.4635 | -0.63222 | 3 | 1 | 16 | 69.96 |
CS(=O)(=O)CCNCC#C | C#CCNCCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 161.226 | 41.4135 | -0.7462 | 3 | 1 | 21 | 46.17 | |
N=C1CC2=C(NSC2=O)N1 | N=C1Cc2c([nH]sc2=O)N1 | false | CC1CC2CCC(C)C2C1 | N=C1Cc2c([nH]sc2=O)N1 | 155.182 | 39.9931 | 0.38167 | 3 | 3 | 15 | 68.74 |
N=C1N=CC2=C1SNC2=O | N=C1N=Cc2c1s[nH]c2=O | false | CC1CCC2C(C)CCC12 | N=C1N=Cc2c1s[nH]c2=O | 153.166 | 39.3624 | 0.19427 | 3 | 2 | 13 | 69.07 |
CC1OC1C1=NSN=C1C | Cc1nsnc1C1OC1C | false | CC1CCCC1C1CC1C | c1nsnc1C1CO1 | 156.21 | 37.934 | 1.30632 | 4 | 0 | 18 | 38.31 |
C=CS(=O)(=O)N1C=NN=C1 | C=CS(=O)(=O)n1cnnc1 | false | CCC(C)(C)C1CCCC1 | c1nnc[nH]1 | 159.17 | 34.5368 | -0.4005 | 5 | 0 | 15 | 64.85 |
CC1=C(O)C(C)=C(S1)C#C | C#Cc1sc(C)c(O)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 152.218 | 43.3928 | 2.05184 | 2 | 1 | 18 | 20.23 |
COCC1=C(N)N=C(N)S1 | COCc1sc(N)nc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 159.214 | 41.6518 | 0.4539 | 5 | 2 | 19 | 74.16 |
NC1=C(Cl)C(N)=C(S1)C=C | C=Cc1sc(N)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 174.656 | 48.2448 | 2.2089 | 3 | 2 | 17 | 52.04 |
OC1=CNC(S1)=NCC=C | C=CCN=c1[nH]cc(O)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 40.9615 | 0.8685 | 3 | 2 | 18 | 48.38 |
ON1CC(CNC1=S)C#C | C#CC1CNC(=S)N(O)C1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCCN1 | 156.21 | 41.4162 | -0.1849 | 2 | 2 | 18 | 35.5 |
NC=C(CC=C)S(N)(=O)=O | C=CCC(=CN)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 40.1916 | -0.3489 | 3 | 2 | 20 | 86.18 | |
CCC(C=C)C1=NC=CS1 | C=CC(CC)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 153.25 | 45.343 | 2.8227 | 2 | 0 | 21 | 12.89 |
CC(C1(C)CC1)S(N)(=O)=O | CC(C1(C)CC1)S(N)(=O)=O | true | CC(C(C)(C)C)C1(C)CC1 | C1CC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
NC(=O)CC1=CSC=C1O | NC(=O)Cc1cscc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.194 | 38.8822 | 0.4815 | 3 | 2 | 17 | 63.32 |
CC(=O)CC1=CNC(=N)S1 | CC(=O)Cc1c[nH]c(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 38.9094 | 0.68717 | 3 | 2 | 18 | 56.71 |
CN(O)C(=S)NC1CNC1 | CN(O)C(=S)NC1CNC1 | true | CC(C)C(C)CC1CCC1 | C1CNC1 | 161.23 | 41.9409 | -0.8463 | 3 | 3 | 21 | 47.53 |
OC1=CC(=CS1)C(=C)C=C | C=CC(=C)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.218 | 45.2148 | 2.6529 | 2 | 1 | 18 | 20.23 |
CN1CCCS(=O)(=O)C=C1 | CN1C=CS(=O)(=O)CCC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CNCCC1 | 161.226 | 40.1738 | 0.2079 | 3 | 0 | 21 | 37.38 |
CN1C=NCC(=O)NC1=S | CN1C=NCC(=O)NC1=S | true | CC1CCCC(C)C(C)C1 | O=C1CN=CNC(=S)N1 | 157.198 | 41.8627 | -0.6388 | 3 | 1 | 17 | 44.7 |
CCCC1=C(C=C)C=NS1 | C=Cc1cnsc1CCC | false | CCCC1CCCC1CC | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
C=CNS(=O)(=O)N1CCC1 | C=CNS(=O)(=O)N1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 162.214 | 38.4425 | -0.33 | 2 | 1 | 20 | 49.41 |
COCC1CC1S(C)(=O)=O | COCC1CC1S(C)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CC1 | 164.226 | 38.6148 | 0.0659 | 3 | 0 | 22 | 43.37 |
COC1=C(CC=C)SC=C1 | C=CCc1sccc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 44.772 | 2.4852 | 2 | 0 | 20 | 9.23 |
CCOC1=CSC(C)=C1C | CCOc1csc(C)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.25 | 44.962 | 2.76364 | 2 | 0 | 22 | 9.23 |
CC1CS(=O)(=O)C1C=NO | CC1CS(=O)(=O)C1C=NO | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 163.198 | 37.0173 | -0.1205 | 4 | 1 | 19 | 66.73 |
CC(C)C(=C)C1=CN=NS1 | C=C(c1cnns1)C(C)C | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 154.238 | 43.781 | 2.2073 | 3 | 0 | 20 | 25.78 |
CC1CNCC2=C1SN=C2 | CC1CNCc2cnsc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CNCC2 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 24.92 |
CC1=COC2=C(C1)C=NS2 | CC1=COc2sncc2C1 | false | CC1CCC2CCCC2C1 | C1=COc2sncc2C1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
CCCCN1C=C(Cl)C=N1 | CCCCn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 158.632 | 42.145 | 2.3366 | 2 | 0 | 21 | 17.82 |
CC1=C2OC=CN2SC1=O | Cc1c(=O)sn2ccoc12 | false | CC1CC2CCCC2C1C | O=c1cc2occn2s1 | 155.178 | 38.547 | 1.26242 | 4 | 0 | 15 | 34.62 |
CC(=O)C1=C(C)SC(C)=C1 | CC(=O)c1cc(C)sc1C | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 154.234 | 43.7975 | 2.56754 | 2 | 0 | 20 | 17.07 |
O=C(C#N)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(=O)C#N | false | CCCC(C)(C)C(C)CC | 157.15 | 33.2398 | -0.91542 | 4 | 0 | 13 | 75 | |
CN1C=NC2=C1NC=C2Cl | Cn1cnc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | c1cc2nc[nH]c2[nH]1 | 155.588 | 40.0747 | 1.5548 | 2 | 1 | 16 | 33.61 |
CC1C=CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)C=CC1C | false | CC1CCC(C)(C)CC1C | C=C1CC=CS(=O)(=O)N1 | 159.21 | 39.4995 | 0.5829 | 2 | 1 | 19 | 46.17 |
CC(C)=CCC1=CSC=C1 | CC(C)=CCc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 152.262 | 47.454 | 3.2568 | 1 | 0 | 22 | 0 |
COC1=C(SN=N1)N1CC1 | COc1nnsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nnsc1N1CC1 | 157.198 | 38.674 | 0.3667 | 5 | 0 | 17 | 38.02 |
CCNC1=CSC(C=O)=N1 | CCNc1csc(C=O)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
NS(=O)(=O)N1CCCN=C1 | NS(=O)(=O)N1C=NCCC1 | false | CC(C)(C)C1CCCCC1 | C1=NCCCN1 | 163.202 | 37.7892 | -1.0761 | 3 | 1 | 19 | 75.76 |
CC(C)OC1=CSC=C1Cl | CC(C)Oc1cscc1Cl | false | CC(C)CC1CCCC1C | c1ccsc1 | 176.668 | 45.093 | 3.1887 | 2 | 0 | 19 | 9.23 |
CC1C(N)C1C1=CC=NS1 | CC1C(N)C1c1ccns1 | false | CC1C(C)C1C1CCCC1 | c1cc(C2CC2)sn1 | 154.238 | 41.9944 | 1.2037 | 3 | 1 | 20 | 38.91 |
CC(=CS(O)(=O)=O)C1CO1 | CC(=CS(=O)(=O)O)C1CO1 | false | CC(CC(C)(C)C)C1CC1 | C1CO1 | 164.182 | 35.0456 | 0.1768 | 3 | 1 | 18 | 66.9 |
CCC(=O)N(C)S(N)(=O)=O | CCC(=O)N(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.202 | 36.1682 | -0.9417 | 3 | 1 | 20 | 80.47 | |
OC1=C(SN=N1)C1CCC1 | Oc1nnsc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1nnsc1C1CCC1 | 156.21 | 38.1658 | 1.5112 | 4 | 1 | 18 | 46.01 |
CC1=COC2=C1SNC2=O | Cc1coc2c(=O)[nH]sc12 | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2ccoc12 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
CCCC1=NSC(C=C)=N1 | C=Cc1nc(CCC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.238 | 43.995 | 2.1336 | 3 | 0 | 20 | 25.78 |
CN=C1NC=C2SC=CN12 | CN=c1[nH]cc2sccn12 | false | CCC1CCC2CCCC12 | N=c1[nH]cc2sccn12 | 153.21 | 41.1117 | 0.8594 | 3 | 1 | 17 | 32.56 |
CC1=CSC2=C1C(=N)NC2 | Cc1csc2c1C(=N)NC2 | false | CC1CCC2CCC(C)C12 | N=C1NCc2sccc21 | 152.222 | 42.7244 | 1.48509 | 2 | 2 | 18 | 35.88 |
OC1CN2C=CS(=O)(=O)C12 | O=S1(=O)C=CN2CC(O)C21 | false | CC1CC2CCC(C)(C)C12 | O=S1(=O)C=CN2CCC21 | 161.182 | 34.5606 | -1.1114 | 4 | 1 | 17 | 57.61 |
CC(=NN)C1=NSC=C1Cl | CC(=NN)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 175.644 | 43.5224 | 1.4792 | 4 | 1 | 16 | 51.27 |
CC1=CN2SC(N)=CC2=C1 | Cc1cc2cc(N)sn2c1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsn2c1 | 152.222 | 44.4234 | 1.89142 | 3 | 1 | 18 | 30.43 |
CNC12CN(C1)CS2(=O)=O | CNC12CN(C1)CS2(=O)=O | true | CCC12CC(CC1(C)C)C2 | O=S1(=O)CN2CC1C2 | 162.214 | 37.1505 | -1.3964 | 4 | 1 | 20 | 49.41 |
N=C1NC2=C(NCC=C2)S1 | N=c1[nH]c2c(s1)NCC=C2 | false | CC1CC2CCCCC2C1 | N=c1[nH]c2c(s1)NCC=C2 | 153.21 | 42.0481 | 0.99437 | 3 | 3 | 17 | 51.67 |
NC(=S)NC(=N)C1CC1O | N=C(NC(N)=S)C1CC1O | false | CC(C)CC(C)C1CC1C | C1CC1 | 159.214 | 41.7616 | -0.82233 | 3 | 4 | 19 | 82.13 |
NCCCC1=C(N)SC=C1 | NCCCc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 156.254 | 46.1068 | 1.2216 | 3 | 2 | 22 | 52.04 |
CCN1C(=O)SC(C)=C1C | CCn1c(C)c(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 157.238 | 43.727 | 1.54654 | 3 | 0 | 21 | 22 |
O=S(=O)(C1CCC1)N1CC1 | O=S(=O)(C1CCC1)N1CC1 | true | CC(C)(C1CCC1)C1CC1 | O=S(=O)(C1CCC1)N1CC1 | 161.226 | 38.1318 | 0.1843 | 2 | 0 | 21 | 37.15 |
CC(C=O)N1C=C(Cl)C=N1 | CC(C=O)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 158.588 | 38.012 | 1.2964 | 3 | 0 | 17 | 34.89 |
N#CCCOC1=CSC=C1 | N#CCCOc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 153.206 | 40.044 | 2.04058 | 3 | 0 | 17 | 33.02 |
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