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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=CSN=C1C=NN | CCc1csnc1C=NN | false | CCCC1CCCC1CC | c1cnsc1 | 155.226 | 43.2734 | 0.9981 | 4 | 1 | 19 | 51.27 |
C=CN1C(=C)CNS1(=O)=O | C=CN1C(=C)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CNS(=O)(=O)N1 | 160.198 | 38.0985 | -0.2064 | 2 | 1 | 18 | 49.41 |
CN1CC(=C)C2=CSN=C12 | C=C1CN(C)c2nscc21 | false | CC1CC(C)C2CCCC12 | C=C1CNc2nscc21 | 152.222 | 44.418 | 1.6061 | 3 | 0 | 18 | 16.13 |
CN1CC2(CO2)S(=O)(=O)N1 | CN1CC2(CO2)S(=O)(=O)N1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)NNCC12CO2 | 164.186 | 33.3685 | -1.5073 | 4 | 1 | 18 | 61.94 |
S=C1N2CC2CN1CC#C | C#CCN1CC2CN2C1=S | false | CCCC1CC2CC2C1C | S=C1NCC2CN12 | 152.222 | 43.498 | -0.0957 | 1 | 0 | 18 | 6.25 |
CN1C(=O)SC2=C1CCN2 | Cn1c2c(sc1=O)NCC2 | false | CC1CC2CCCC2C1C | O=c1[nH]c2c(s1)NCC2 | 156.21 | 41.7537 | 0.4148 | 4 | 1 | 18 | 34.03 |
CC(=C)C1OCCS1(=O)=O | C=C(C)C1OCCS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
NS(=O)(=O)C1C2CN1CC2 | NS(=O)(=O)C1C2CCN1C2 | false | CC(C)(C)C1C2CCC1C2 | C1CN2CC1C2 | 162.214 | 36.5752 | -1.0635 | 3 | 1 | 20 | 63.4 |
CC1=CNN=COS1(=O)=O | CC1=CNN=COS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CNN=CO1 | 162.17 | 35.3895 | -0.2594 | 5 | 1 | 16 | 67.76 |
CC(=O)CNS(=O)(=O)C=C | C=CS(=O)(=O)NCC(C)=O | false | CCC(C)(C)CCC(C)C | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
CN=C1C=C(SN1C)C#C | C#Cc1cc(=NC)n(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 152.222 | 42.712 | 0.5984 | 3 | 0 | 18 | 17.29 |
COC(=CC)S(=O)(=O)CO | CC=C(OC)S(=O)(=O)CO | false | CCC(CC)C(C)(C)CC | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 | |
CN1C(O)=CSC1=NC=N | Cn1c(O)csc1=NC=N | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 157.198 | 39.3015 | 0.29997 | 4 | 2 | 17 | 61.37 |
CC1C(COS1(=O)=O)C=O | CC1C(C=O)COS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCO1 | 164.182 | 33.8878 | -0.45 | 4 | 0 | 18 | 60.44 |
CC(=C)C1=NSC(O)=C1O | C=C(C)c1nsc(O)c1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.194 | 40.1516 | 1.5874 | 4 | 2 | 17 | 53.35 |
CCC1=C(N=CS1)N(C)C | CCc1scnc1N(C)C | false | CCC1CCCC1C(C)C | c1cscn1 | 156.254 | 45.819 | 1.7715 | 3 | 0 | 22 | 16.13 |
CN1C=C(Cl)C(OC=O)=C1 | Cn1cc(Cl)c(OC=O)c1 | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.572 | 37.115 | 1.2137 | 3 | 0 | 16 | 31.23 |
NCCC1=NN=C(S1)C#C | C#Cc1nnc(CCN)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 153.21 | 40.6024 | 0.0206 | 4 | 1 | 17 | 51.8 |
C=CC(=O)NC1=CSC=C1 | C=CC(=O)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 153.206 | 43.1457 | 1.8726 | 2 | 1 | 17 | 29.1 |
CCN1C=C(Cl)C(=C1)C#N | CCn1cc(Cl)c(C#N)c1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 154.6 | 39.831 | 2.03308 | 2 | 0 | 17 | 28.72 |
CC=C(C)S(=O)(=O)N(C)N | CC=C(C)S(=O)(=O)N(C)N | true | CCC(C)C(C)(C)C(C)C | 164.23 | 40.3012 | 0.0454 | 3 | 1 | 22 | 63.4 | |
COC=CC1=CC(N)=CS1 | COC=Cc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 44.7744 | 1.9474 | 3 | 1 | 19 | 35.25 |
CN1CC=C(NC1=S)C=O | CN1CC=C(C=O)NC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 156.21 | 42.5107 | -0.1109 | 2 | 1 | 18 | 32.34 |
ClC1=C2CNC2=COC1=O | O=c1occ2c(c1Cl)CN2 | false | CC1CCC2CCC2C1C | O=c1cc2c(co1)NC2 | 157.556 | 37.3147 | 1.2187 | 3 | 1 | 14 | 42.24 |
CCC1NC(=S)NCC1=O | CCC1NC(=S)NCC1=O | true | CCC1CC(C)CCC1C | O=C1CNC(=S)NC1 | 158.226 | 42.8224 | -0.1882 | 2 | 2 | 20 | 41.13 |
C1CC2=C(CC=C1)C=NS2 | C1=CCc2cnsc2CC1 | false | C1CCC2CCCC2CC1 | C1=CCc2cnsc2CC1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
CC1(C)CC1C1=CC=NS1 | CC1(C)CC1c1ccns1 | false | CC1(C)CC1C1CCCC1 | c1cc(C2CC2)sn1 | 153.25 | 43.253 | 2.6566 | 2 | 0 | 21 | 12.89 |
O=S1(=O)C=CCCC11CN1 | O=S1(=O)C=CCCC12CN2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)C=CCCC12CN2 | 159.21 | 38.0275 | 0.0082 | 3 | 1 | 19 | 56.08 |
CNCC1=NC=C(NC)S1 | CNCc1ncc(NC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.242 | 44.4244 | 0.9042 | 4 | 2 | 21 | 36.95 |
N#CC1=CC2=C(N1)SC=N2 | N#Cc1cc2ncsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2[nH]1 | 149.178 | 38.6857 | 1.49608 | 3 | 1 | 13 | 52.47 |
NC1=C(SC=C1CO)C=O | Nc1c(CO)csc1C=O | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.194 | 40.0417 | 0.6351 | 4 | 2 | 17 | 63.32 |
NCC(CN)C1=CSC=C1 | NCC(CN)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.254 | 45.1688 | 0.7491 | 3 | 2 | 22 | 52.04 |
CC1OS(=O)(=O)C2(C)NC12 | CC1OS(=O)(=O)C2(C)NC12 | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)OCC2NC21 | 163.198 | 34.7955 | -0.5771 | 4 | 1 | 19 | 65.31 |
O=C1SN2CC(C#N)C2=C1 | N#CC1Cn2sc(=O)cc21 | false | CCC1CC2CC(C)CC12 | O=c1cc2n(s1)CC2 | 152.178 | 36.933 | 0.53058 | 4 | 0 | 14 | 45.79 |
CS(=O)(=O)CC(C=C)C#N | C=CC(C#N)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 159.21 | 39.0108 | 0.35678 | 3 | 0 | 19 | 57.93 | |
O=S(=O)(CCC#N)CC#C | C#CCS(=O)(=O)CCC#N | false | CCCCC(C)(C)CCC | 157.194 | 37.7168 | -0.05192 | 3 | 0 | 17 | 57.93 | |
O=S1(=O)COC2=COC=C12 | O=S1(=O)COc2cocc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COc2cocc21 | 160.15 | 31.3888 | 0.4032 | 4 | 0 | 14 | 56.51 |
CC1NC1C(=C)S(C)(=O)=O | C=C(C1NC1C)S(C)(=O)=O | false | CC1CC1C(C)C(C)(C)C | C1CN1 | 161.226 | 40.3695 | -0.095 | 3 | 1 | 21 | 56.08 |
CC(N)C1=C(N)C(N)=CS1 | CC(N)c1scc(N)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.242 | 45.7462 | 0.9322 | 4 | 3 | 21 | 78.06 |
OC(=O)CC1=C(Cl)C=CN1 | O=C(O)Cc1[nH]ccc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 159.572 | 37.1425 | 1.2952 | 1 | 2 | 16 | 53.09 |
NC1=C(Cl)C(=O)C=NC=N1 | Nc1ncncc(=O)c1Cl | false | CC1CCCCC(C)C1C | O=c1ccncnc1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
OC1CC2NC2S(=O)(=O)C1 | O=S1(=O)CC(O)CC2NC21 | false | CC1CC2CC2C(C)(C)C1 | O=S1(=O)CCCC2NC21 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 76.31 |
CC1(CC1)NCS(N)(=O)=O | CC1(NCS(N)(=O)=O)CC1 | false | CC(C)(C)CCC1(C)CC1 | C1CC1 | 164.23 | 38.7489 | -0.6255 | 3 | 2 | 22 | 72.19 |
C=CC1C2CNC(=S)NN12 | C=CC1C2CNC(=S)NN12 | true | CCC1C2CCC(C)CC12 | S=C1NCC2CN2N1 | 155.226 | 43.3484 | -0.3821 | 2 | 2 | 19 | 27.07 |
CC1=C(NC(N)=O)N=CS1 | Cc1scnc1NC(N)=O | false | CC(C)CC1CCCC1C | c1cscn1 | 157.198 | 40.0571 | 0.94212 | 3 | 2 | 17 | 68.01 |
CC1CNC=C1S(C)(=O)=O | CC1CNC=C1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CNCC1 | 161.226 | 40.0935 | 0.1117 | 3 | 1 | 21 | 46.17 |
C1OC2=C(C=NS2)C2OC12 | c1nsc2c1C1OC1CO2 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1C1OC1CO2 | 155.178 | 35.223 | 0.9754 | 4 | 0 | 15 | 34.65 |
O=S1(=O)OCCCCCO1 | O=S1(=O)OCCCCCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)OCCCCCO1 | 166.198 | 34.6748 | 0.4483 | 4 | 0 | 20 | 52.6 |
O=S(=O)(C1CO1)C1CNC1 | O=S(=O)(C1CNC1)C1CO1 | false | CC(C)(C1CCC1)C1CC1 | O=S(=O)(C1CNC1)C1CO1 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 58.7 |
CC1=CC=C(Cl)C(O)=C1C | Cc1ccc(Cl)c(O)c1C | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 156.612 | 42.5908 | 2.66244 | 1 | 1 | 19 | 20.23 |
CN=C1NN=C(S1)C#CC | CC#Cc1n[nH]c(=NC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ncs1 | 153.21 | 40.5037 | 0.3731 | 3 | 1 | 17 | 41.04 |
CS(=O)(=O)C1OC1CCO | CS(=O)(=O)C1OC1CCO | true | CCCC1CC1C(C)(C)C | C1CO1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 66.9 |
NCC1=C(CO)NC(=N)S1 | N=c1[nH]c(CO)c(CN)s1 | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 159.214 | 38.3386 | -0.49333 | 4 | 4 | 19 | 85.89 |
CN(C)C1=CC(C=C)=NS1 | C=Cc1cc(N(C)C)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 154.238 | 46.532 | 1.8521 | 3 | 0 | 20 | 16.13 |
O=CC=CCC1=NSC=N1 | O=CC=CCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 38.817 | 0.8357 | 4 | 0 | 16 | 42.85 |
CC1(C)NCC2=C1C=CS2 | CC1(C)NCc2sccc21 | false | CC1(C)CCC2CCCC21 | c1cc2c(s1)CNC2 | 153.25 | 44.1847 | 2.0864 | 2 | 1 | 21 | 12.03 |
CC(C)N1C=C(Cl)C(N)=N1 | CC(C)n1cc(Cl)c(N)n1 | false | CC(C)C1CC(C)C(C)C1 | c1cn[nH]c1 | 159.62 | 42.0344 | 1.6996 | 3 | 1 | 20 | 43.84 |
CC1CNNS(=O)(=O)OC1 | CC1CNNS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NNCCCO1 | 166.202 | 35.1742 | -1.0083 | 4 | 2 | 20 | 67.43 |
CN1C=CC2=C1SC(C)=C2 | Cc1cc2ccn(C)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 151.234 | 45.533 | 2.54822 | 2 | 0 | 19 | 4.93 |
CCN=C1SN=C2CCN12 | CCN=c1snc2n1CC2 | false | CCCC1CCC2CCC12 | N=c1snc2n1CC2 | 155.226 | 39.912 | 0.4213 | 4 | 0 | 19 | 30.18 |
CC1=NOC2=C1C(N)=NS2 | Cc1noc2snc(N)c12 | false | CC1CCC2CCC(C)C12 | c1noc2sncc12 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
CS(=O)(=O)C=CC=CC#N | CS(=O)(=O)C=CC=CC#N | true | CCCCCCC(C)(C)C | 157.194 | 38.7368 | 0.62448 | 3 | 0 | 17 | 57.93 | |
C=C1CNCS(=O)(=O)NC1 | C=C1CNCS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | C=C1CNCS(=O)(=O)NC1 | 162.214 | 38.9322 | -0.9773 | 3 | 2 | 20 | 58.2 |
CC(O)C1=CSC(CN)=C1 | CC(O)c1csc(CN)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.238 | 42.8442 | 1.2601 | 3 | 2 | 21 | 46.25 |
CC1NS(=O)(=O)C1OC=C | C=COC1C(C)NS1(=O)=O | false | CCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 163.198 | 36.5875 | -0.2059 | 3 | 1 | 19 | 55.4 |
CS(=O)(=O)N1CCC1CN | CS(=O)(=O)N1CCC1CN | true | CCC1CCC1C(C)(C)C | C1CNC1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.4 |
O=CC1=COC2=C1SC=N2 | O=Cc1coc2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnc2o1 | 153.162 | 37.2735 | 1.7018 | 4 | 0 | 13 | 43.1 |
CCCC(=C)S(=O)(=O)NC | C=C(CCC)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 | |
CCC=CC1=CC(=O)NS1 | CCC=Cc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 155.222 | 44.2647 | 1.8596 | 2 | 1 | 19 | 32.86 |
CCC=CC#CS(O)(=O)=O | CCC=CC#CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 160.194 | 38.7556 | 0.8013 | 2 | 1 | 18 | 54.37 | |
CCC1=CSC(O)=C1C#C | C#Cc1c(CC)csc1O | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.218 | 43.2968 | 1.9974 | 2 | 1 | 18 | 20.23 |
CNC1=CSC2=C1OC=C2 | CNc1csc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2o1 | 153.206 | 43.6377 | 2.536 | 3 | 1 | 17 | 25.17 |
CC1(C)OC1C1=NC=CS1 | CC1(C)OC1c1nccs1 | false | CC1(C)CC1C1CCCC1 | c1csc(C2CO2)n1 | 155.222 | 40.019 | 1.993 | 3 | 0 | 19 | 25.42 |
N=C1NN=C(S1)C1COC1 | N=c1[nH]nc(C2COC2)s1 | false | CC1CCC(C2CCC2)C1 | N=c1[nH]nc(C2COC2)s1 | 157.198 | 35.8794 | 0.06447 | 4 | 2 | 17 | 61.76 |
CCNC(=S)N(O)C(C)=C | C=C(C)N(O)C(=S)NCC | false | CCCC(C)C(C)C(C)C | 160.242 | 44.7142 | 1.1056 | 2 | 2 | 22 | 35.5 | |
CCN(C=NC)C(=S)NC | CCN(C=NC)C(=S)NC | true | CCCC(CC)C(C)CC | 159.258 | 48.4537 | 0.4707 | 2 | 1 | 23 | 27.63 | |
CCC(C=C)N(C)C(N)=S | C=CC(CC)N(C)C(N)=S | false | CCC(CC)C(C)C(C)C | 158.27 | 48.8244 | 1.1264 | 1 | 1 | 24 | 29.26 | |
CC1=C(O)NC(CO)=C1Cl | Cc1c(O)[nH]c(CO)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.588 | 38.1273 | 1.17442 | 2 | 3 | 18 | 56.25 |
ONS(=O)(=O)NC(=C)C#C | C#CC(=C)NS(=O)(=O)NO | false | CCC(C)CC(C)(C)CC | 162.17 | 34.9507 | -1.0535 | 3 | 3 | 16 | 78.43 | |
CCC1=C(CN)OC(=O)S1 | CCc1sc(=O)oc1CN | false | CCC1CC(C)CC1CC | O=c1occs1 | 159.21 | 40.1244 | 0.7224 | 4 | 1 | 19 | 56.23 |
CN(C=N)C1=NC(C)=CS1 | Cc1csc(N(C)C=N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.226 | 44.0377 | 1.49479 | 3 | 1 | 19 | 39.98 |
CNC1=C(Cl)C=CN1C=O | CNc1c(Cl)ccn1C=O | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 158.588 | 41.1372 | 1.2215 | 3 | 1 | 17 | 34.03 |
O=S1(=O)NC(CC=C1)C#C | C#CC1CC=CS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCN1 | 157.194 | 38.4335 | -0.175 | 2 | 1 | 17 | 46.17 |
NN1SC(=O)C=C1C1CC1 | Nn1sc(=O)cc1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1cc(C2CC2)[nH]s1 | 156.21 | 40.7044 | 0.501 | 4 | 1 | 18 | 48.02 |
CC1C=CCC2=NSC=C12 | CC1C=CCc2nscc21 | false | CC1CCCC2CCCC12 | C1=CCc2nscc2C1 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
C=C1CCC(=O)CS1(=O)=O | C=C1CCC(=O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | C=C1CCC(=O)CS1(=O)=O | 160.194 | 37.1678 | 0.2778 | 3 | 0 | 18 | 51.21 |
CC12CC1COS(=O)(=O)C2 | CC12CC1COS(=O)(=O)C2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)CC2CC2CO1 | 162.21 | 35.9528 | 0.3726 | 3 | 0 | 20 | 43.37 |
CC#CC(NC(N)=S)C=O | CC#CC(C=O)NC(N)=S | false | CCCC(CC)CC(C)C | 156.21 | 43.2231 | -0.5896 | 2 | 2 | 18 | 55.12 | |
CC(=O)CCCNC(N)=S | CC(=O)CCCNC(N)=S | true | CC(C)CCCCC(C)C | 160.242 | 44.7031 | 0.1888 | 2 | 2 | 22 | 55.12 | |
CC1C(N)C1(N)S(O)(=O)=O | CC1C(N)C1(N)S(=O)(=O)O | false | CC1C(C)C1(C)C(C)(C)C | C1CC1 | 166.202 | 35.6064 | -1.4938 | 4 | 3 | 20 | 106.41 |
O1N=NC=C1C1=CN=CS1 | c1ncc(-c2cnno2)s1 | false | C1CCC(C2CCCC2)C1 | c1ncc(-c2cnno2)s1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
O=S1(=O)C2NC2C2CCN12 | O=S1(=O)C2NC2C2CCN21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2NC2C2CCN21 | 160.198 | 34.7425 | -1.298 | 3 | 1 | 18 | 59.32 |
CCCC1=C(SN=N1)C#C | C#Cc1snnc1CCC | false | CCCC1CCCC1CC | c1csnn1 | 152.222 | 41.839 | 1.4719 | 3 | 0 | 18 | 25.78 |
CNC(=S)NCC1CCN1 | CNC(=S)NCC1CCN1 | true | CCC(C)CCC1CCC1 | C1CNC1 | 159.258 | 46.0681 | -0.5578 | 2 | 3 | 23 | 36.09 |
COC1=CCC2=C1SN=C2 | COC1=CCc2cnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
C#CC1=NC2=C(S1)C=NO2 | C#Cc1nc2oncc2s1 | false | CCC1CC2CCCC2C1 | c1nc2oncc2s1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
COC1=CCC2=C1N=NS2 | COC1=CCc2snnc21 | false | CCC1CCC2CCCC12 | C1=Cc2nnsc2C1 | 154.194 | 38.599 | 1.0815 | 4 | 0 | 16 | 35.01 |
CCC(C)(C)CS(C)(=O)=O | CCC(C)(C)CS(C)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 164.27 | 43.7828 | 1.4672 | 2 | 0 | 26 | 34.14 | |
OCC(=C)NC(=S)NC=N | C=C(CO)NC(=S)NC=N | false | CCCC(C)CC(C)CC | 159.214 | 43.8789 | -0.43643 | 3 | 4 | 19 | 68.14 | |
NCC1(CC1N)S(O)(=O)=O | NCC1(S(=O)(=O)O)CC1N | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 166.202 | 35.9264 | -1.6973 | 4 | 3 | 20 | 106.41 |
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