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(=CC#N)C1=CSC=N1 | CC(=CC#N)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
C=CN1NCC2CN2C1=S | C=CN1NCC2CN2C1=S | true | CCC1CCC2CC2C1C | S=C1NNCC2CN12 | 155.226 | 43.1307 | -0.0808 | 2 | 1 | 19 | 18.28 |
C=CN1C(=N)SN=C1C#N | C=Cn1c(C#N)nsc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 152.182 | 37.0607 | 0.39625 | 5 | 1 | 14 | 65.46 |
CC1=C(C#C)N(O)C(=O)S1 | C#Cc1c(C)sc(=O)n1O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 155.178 | 38.4355 | 0.43682 | 4 | 1 | 15 | 42.23 |
CCCN(N)C(=S)NOC | CCCN(N)C(=S)NOC | true | CCCC(C)C(C)CCC | 163.246 | 43.9271 | 0.008 | 3 | 2 | 23 | 50.52 | |
CCNN=C1OC=C(C)S1 | CCNN=c1occ(C)s1 | false | CCCCC1CCC(C)C1 | N=c1occs1 | 158.226 | 40.5617 | 1.07472 | 4 | 1 | 20 | 37.53 |
CCC1=C(N)N(C)C(=N)S1 | CCc1sc(=N)n(C)c1N | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 157.242 | 42.9351 | 0.71067 | 4 | 2 | 21 | 54.8 |
O=S1(=O)N=CC2=C1OC=N2 | O=S1(=O)N=Cc2ncoc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=Cc2ncoc21 | 158.138 | 31.2828 | -0.2042 | 4 | 0 | 12 | 72.53 |
CNS(=O)(=O)NC=CCO | CNS(=O)(=O)NC=CCO | true | CCCCCC(C)(C)CC | 166.202 | 37.341 | -1.4538 | 3 | 3 | 20 | 78.43 | |
COCC1=CC=NC=C1Cl | COCc1ccncc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 157.6 | 39.96 | 1.8814 | 2 | 0 | 18 | 22.12 |
CN1CC(O)CS(=O)(=O)N1 | CN1CC(O)CS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CCCNN1 | 166.202 | 35.5593 | -1.8729 | 4 | 2 | 20 | 69.64 |
O=C1NSC2=C1CC1CC21 | O=c1[nH]sc2c1CC1CC21 | false | CC1CCC2C1CC1CC12 | O=c1[nH]sc2c1CC1CC21 | 153.206 | 39.4917 | 1.096 | 2 | 1 | 17 | 32.86 |
O=CC1OC1C1=CSC=C1 | O=CC1OC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CO2)cs1 | 154.19 | 37.997 | 1.3869 | 3 | 0 | 16 | 29.6 |
CC(C#N)N1C=C(Cl)C=N1 | CC(C#N)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 155.588 | 37.561 | 1.62108 | 3 | 0 | 16 | 41.61 |
C=CCS(=O)(=O)C(=C)C=O | C=CCS(=O)(=O)C(=C)C=O | true | CCCC(C)(C)C(C)CC | 160.194 | 39.1878 | 0.2998 | 3 | 0 | 18 | 51.21 | |
CC(=O)C1=CC(=CS1)C#C | C#Cc1csc(C(C)=O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 150.202 | 42.2585 | 1.932 | 2 | 0 | 16 | 17.07 |
COC1=NC(C)=NC=C1Cl | COc1nc(C)ncc1Cl | false | CCC1CC(C)CCC1C | c1cncnc1 | 158.588 | 38.331 | 1.44702 | 3 | 0 | 17 | 35.01 |
C1C2C=CC1C1=NSN=C21 | C1=CC2CC1c1nsnc12 | false | C1CC2C3CCC(C3)C2C1 | C1=CC2CC1c1nsnc12 | 150.206 | 39.148 | 1.6788 | 3 | 0 | 16 | 25.78 |
CC1OCC1C1=NSN=N1 | CC1OCC1c1nnsn1 | false | CC1CCC1C1CCCC1 | C1OCC1c1nnsn1 | 157.198 | 35.859 | 0.4354 | 5 | 0 | 17 | 47.9 |
ON1CC(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)N(O)C1 | false | CC1CCC(C)(C)C(C)C1 | C=C1C=CS(=O)(=O)NC1 | 161.182 | 35.6923 | 0.0909 | 3 | 1 | 17 | 57.61 |
C=CC(=O)C1=CNC(=O)S1 | C=CC(=O)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 155.178 | 39.4672 | 0.8051 | 3 | 1 | 15 | 49.93 |
CC1=C(Cl)C=CC(Cl)=C1N | Cc1c(Cl)ccc(Cl)c1N | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 176.046 | 45.6114 | 2.88402 | 1 | 1 | 17 | 26.02 |
CC1OS(=O)(=O)C2NCC12 | CC1OS(=O)(=O)C2NCC12 | true | CC1CC(C)(C)C2CCC12 | O=S1(=O)OCC2CNC21 | 163.198 | 34.7475 | -0.7196 | 4 | 1 | 19 | 55.4 |
CNC1=C(C#C)C(Cl)=CO1 | C#Cc1c(Cl)coc1NC | false | CCC1CCC(C)C1CC | c1ccoc1 | 155.584 | 41.1997 | 1.956 | 2 | 1 | 16 | 25.17 |
C=C1OS(=O)(=O)CC11CC1 | C=C1OS(=O)(=O)CC12CC2 | false | CC1CC(C)(C)CC12CC2 | C=C1OS(=O)(=O)CC12CC2 | 160.194 | 35.6788 | 0.6403 | 3 | 0 | 18 | 43.37 |
CCCC1=NSC(C=C)=C1 | C=Cc1cc(CCC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
C#CCON=C1SNC=C1 | C#CCON=c1cc[nH]s1 | false | CCCCCC1CCCC1 | N=c1cc[nH]s1 | 154.194 | 39.0177 | 0.5417 | 3 | 1 | 16 | 37.38 |
O=C1C2CC2C2=C1SN=C2 | O=C1c2sncc2C2CC12 | false | CC1C2CCCC2C2CC12 | O=C1c2sncc2C2CC12 | 151.19 | 37.2925 | 1.4429 | 3 | 0 | 15 | 29.96 |
CNCCS(=O)(=O)C=CN | CNCCS(=O)(=O)C=CN | true | CCCCC(C)(C)CCC | 164.23 | 41.0409 | -0.9495 | 4 | 2 | 22 | 72.19 | |
NN(C(CO)C=C)C(N)=S | C=CC(CO)N(N)C(N)=S | false | CCC(CC)C(C)C(C)C | 161.23 | 43.8826 | -1.0474 | 3 | 3 | 21 | 75.51 | |
CC1=CNC(CC=O)=C1Cl | Cc1c[nH]c(CC=O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 157.6 | 40.3077 | 1.71792 | 1 | 1 | 18 | 32.86 |
CC1=NSC2=C1C(Cl)=CS2 | Cc1nsc2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cnsc2s1 | 189.692 | 47.244 | 3.31962 | 3 | 0 | 14 | 12.89 |
CN1C=CCN(N)S1(=O)=O | CN1C=CCN(N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)NC=CCN1 | 163.202 | 36.7162 | -1.134 | 3 | 1 | 19 | 66.64 |
CC1=CC2=CC(C)=CN2S1 | Cc1cc2cc(C)sn2c1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsn2c1 | 151.234 | 44.748 | 2.61764 | 2 | 0 | 19 | 4.41 |
C#CC(C#N)C1=CSC=C1 | C#CC(C#N)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 147.202 | 41.506 | 1.98848 | 2 | 0 | 15 | 23.79 |
CCOC1=CN(C)C(=O)S1 | CCOc1cn(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.729 | 0.8455 | 4 | 0 | 19 | 31.23 |
O=S1(=O)NC=C2CCOC12 | O=S1(=O)NC=C2CCOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NC=C2CCOC21 | 161.182 | 34.4955 | -0.4503 | 3 | 1 | 17 | 55.4 |
O=S1(=O)CC=CCCON1 | O=S1(=O)CC=CCCON1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=CCCON1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CC1CON(C1C)C(N)=S | CC1CON(C(N)=S)C1C | false | CC(C)C1CCC(C)C1C | C1CNOC1 | 160.242 | 43.2024 | 0.5018 | 2 | 1 | 22 | 38.49 |
ClC1=CN(N=C1)C(=C)C=C | C=CC(=C)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 154.6 | 42.764 | 2.1932 | 2 | 0 | 17 | 17.82 |
CC(C)C1=CSC(N)=C1O | CC(C)c1csc(N)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.238 | 44.4852 | 2.1593 | 3 | 2 | 21 | 46.25 |
CC1CNS(=O)(=O)C=C1C | CC1=CS(=O)(=O)NCC1C | false | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCCN1 | 161.226 | 39.8435 | 0.4593 | 2 | 1 | 21 | 46.17 |
O=C1CC=CS(=O)(=O)NN1 | O=C1CC=CS(=O)(=O)NN1 | true | CC1CCCC(C)(C)CC1 | O=C1CC=CS(=O)(=O)NN1 | 162.17 | 33.9552 | -1.1456 | 3 | 2 | 16 | 75.27 |
C=C(CC#C)S(=O)(=O)C#N | C#CCC(=C)S(=O)(=O)C#N | false | CCCC(C)C(C)(C)CC | 155.178 | 37.1228 | 0.41928 | 3 | 0 | 15 | 57.93 | |
CN1NC2C(O)C2S1(=O)=O | CN1NC2C(O)C2S1(=O)=O | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)NNC2CC21 | 164.186 | 33.4013 | -2.1221 | 4 | 2 | 18 | 69.64 |
CC(CCN)C1=CSN=C1 | CC(CCN)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.254 | 44.2004 | 1.5954 | 3 | 1 | 22 | 38.91 |
CCC(C)C1=COC=C1Cl | CCC(C)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 158.628 | 42.424 | 3.4465 | 1 | 0 | 21 | 13.14 |
N=CNCC1=CNC(=O)S1 | N=CNCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 40.5631 | 0.13307 | 3 | 3 | 17 | 68.74 |
NC(CO)C1=CC=C(O)S1 | NC(CO)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 159.21 | 39.998 | 0.4458 | 4 | 3 | 19 | 66.48 |
C1OC11CNC2=CSN=C12 | c1snc2c1NCC21CO1 | false | C1CC2CCC3(CC3)C2C1 | c1snc2c1NCC21CO1 | 154.194 | 38.2337 | 0.7941 | 4 | 1 | 16 | 37.45 |
CC(O)CC1=CSC(=N)N1 | CC(O)Cc1csc(=N)[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 158.226 | 39.9092 | 0.47897 | 3 | 3 | 20 | 59.87 |
OC1=CSC2=C1NCC=C2 | Oc1csc2c1NCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sccc2NC1 | 153.206 | 43.5075 | 1.8924 | 3 | 2 | 17 | 32.26 |
O=C1CCC=CCS1(=O)=O | O=C1CCC=CCS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CCC=CCS1(=O)=O | 160.194 | 37.1678 | 0.2778 | 3 | 0 | 18 | 51.21 |
CC1N(C)C(C)(C)S1(=O)=O | CC1N(C)C(C)(C)S1(=O)=O | true | CC1C(C)C(C)(C)C1(C)C | O=S1(=O)CNC1 | 163.242 | 40.2238 | 0.4287 | 3 | 0 | 23 | 37.38 |
C=CC1=CSC(=O)N1N=C | C=Cc1csc(=O)n1N=C | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 154.194 | 43.617 | 1.0165 | 4 | 0 | 16 | 34.36 |
CCC1=NSC(=N)N1OC | CCc1nsc(=N)n1OC | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 159.214 | 37.8407 | 0.04487 | 5 | 1 | 19 | 50.9 |
C=NN1SC=CC1=NC=O | C=Nn1sccc1=NC=O | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 155.182 | 38.883 | 0.0704 | 4 | 0 | 15 | 46.72 |
CCC1=NSC2=C1C=NO2 | CCc1nsc2oncc12 | false | CCC1CCC2CCCC12 | c1noc2sncc12 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
COC1(C)COCS1(=O)=O | COC1(C)COCS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
CNC1C=CC2=C1SN=C2 | CNC1C=Cc2cnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 152.222 | 42.9487 | 1.4304 | 3 | 1 | 18 | 24.92 |
OCC1=NC2=C(N1)SC=N2 | OCc1nc2ncsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2ncsc2[nH]1 | 155.182 | 37.6885 | 0.5117 | 4 | 2 | 15 | 61.8 |
OC1=CC(Cl)=C2C=CON12 | Oc1cc(Cl)c2ccon12 | false | CC1CC(C)C2CCCC12 | c1cc2ccon2c1 | 157.556 | 36.3378 | 1.8913 | 3 | 1 | 14 | 37.78 |
ClC1=CSC2=C1COCC2 | Clc1csc2c1COCC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CCOC2 | 174.652 | 42.689 | 2.4742 | 2 | 0 | 17 | 9.23 |
CC(C#C)C1=NC(N)=CS1 | C#CC(C)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.222 | 43.7744 | 1.462 | 3 | 1 | 18 | 38.91 |
CC12CCC1S(=O)(=O)CO2 | CC12CCC1S(=O)(=O)CO2 | true | CC1(C)CCC2(C)CCC12 | O=S1(=O)COC2CCC21 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
NC(=S)N(O)CCC1CC1 | NC(=S)N(O)CCC1CC1 | true | CC(C)C(C)CCC1CC1 | C1CC1 | 160.242 | 42.6189 | 0.7213 | 2 | 2 | 22 | 49.49 |
CN1CC1C1=CSC(=O)N1 | CN1CC1c1csc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(C2CN2)cs1 | 156.21 | 40.3107 | 0.4229 | 3 | 1 | 18 | 35.87 |
CC(NS(N)(=O)=O)=NC=C | C=CN=C(C)NS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 163.202 | 39.5489 | -0.6586 | 3 | 2 | 19 | 84.55 | |
CNC1=NCCS(=O)(=O)O1 | CNC1=NCCS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCN=CO1 | 164.186 | 36.2335 | -1.0782 | 5 | 1 | 18 | 67.76 |
COCC1CS(=O)(=O)NN1 | COCC1CS(=O)(=O)NN1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCNN1 | 166.202 | 35.7222 | -1.561 | 4 | 2 | 20 | 67.43 |
CCCCC1=C(Cl)C=NO1 | CCCCc1oncc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 159.616 | 40.125 | 2.6706 | 2 | 0 | 20 | 26.03 |
CN1C(=C)CONS1(=O)=O | C=C1CONS(=O)(=O)N1C | false | CC1CCCC(C)(C)C1C | C=C1CONS(=O)(=O)N1 | 164.186 | 34.9105 | -0.7885 | 3 | 1 | 18 | 58.64 |
NC(=S)N1CC(CC=C)C1 | C=CCC1CN(C(N)=S)C1 | false | CCCC1CC(C(C)C)C1 | C1CNC1 | 156.254 | 46.6624 | 0.7379 | 1 | 1 | 22 | 29.26 |
CC(=N)NC=CS(C)(=O)=O | CC(=N)NC=CS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 162.214 | 40.5202 | 0.08897 | 3 | 2 | 20 | 70.02 | |
NC=C1CCC(=C)S1(=O)=O | C=C1CCC(=CN)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1CCC(=C)S1(=O)=O | 159.21 | 39.5642 | 0.5088 | 3 | 1 | 19 | 60.16 |
CC(=O)C1=C(N)C=C(N)S1 | CC(=O)c1sc(N)cc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.21 | 43.1483 | 1.1151 | 4 | 2 | 18 | 69.11 |
CC=NNC1=CC(O)=CS1 | CC=NNc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 43.7725 | 1.8713 | 4 | 2 | 18 | 44.62 |
CC1=C(O)SC(=O)N1C=C | C=Cn1c(C)c(O)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 157.194 | 41.3678 | 1.02432 | 4 | 1 | 17 | 42.23 |
ClC1=C(ON=C1)C#CC#C | C#CC#Cc1oncc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 151.552 | 37.224 | 1.3127 | 2 | 0 | 12 | 26.03 |
O=S1(=O)CC(C1)C1CNC1 | O=S1(=O)CC(C2CNC2)C1 | false | CC1(C)CC(C2CCC2)C1 | O=S1(=O)CC(C2CNC2)C1 | 161.226 | 38.5035 | -0.7496 | 3 | 1 | 21 | 46.17 |
NCC1=C2SC=NN2C=C1 | NCc1ccn2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnn2c1 | 153.21 | 40.9604 | 0.8545 | 4 | 1 | 17 | 43.32 |
CC1CN=C(C)NC(=S)N1 | CC1=NCC(C)NC(=S)N1 | false | CC1CCC(C)CC(C)C1 | S=C1NC=NCCN1 | 157.242 | 46.3074 | 0.271 | 2 | 2 | 21 | 36.42 |
N=C1SC=C2N1C=NC2=O | N=c1scc2n1C=NC2=O | false | CC1CCC2C(C)CCC12 | N=c1scc2n1C=NC2=O | 153.166 | 36.3842 | 0.05927 | 4 | 1 | 13 | 58.21 |
NC1C(C#C)C1S(N)(=O)=O | C#CC1C(N)C1S(N)(=O)=O | false | CCC1C(C)C1C(C)(C)C | C1CC1 | 160.198 | 37.1936 | -1.7662 | 3 | 2 | 18 | 86.18 |
CC(C)C1NC(=S)NN=C1 | CC(C)C1C=NNC(=S)N1 | false | CC1CCCC(C(C)C)C1 | S=C1NCC=NN1 | 157.242 | 45.9874 | 0.4745 | 2 | 2 | 21 | 36.42 |
NC(=S)N(O)C1CCNC1 | NC(=S)N(O)C1CCNC1 | true | CC(C)C(C)C1CCCC1 | C1CCNC1 | 161.23 | 41.6856 | -0.7169 | 3 | 3 | 21 | 61.52 |
NS(=O)(=O)C1CC1NC=O | NS(=O)(=O)C1CC1NC=O | true | CCCC1CC1C(C)(C)C | C1CC1 | 164.186 | 34.4999 | -1.8382 | 3 | 2 | 18 | 89.26 |
CC1=C2NCCNC2=CS1 | Cc1scc2c1NCCN2 | false | CC1CCC2CCCCC12 | c1scc2c1NCCN2 | 154.238 | 46.0354 | 1.89392 | 3 | 2 | 20 | 24.06 |
N=C1SNC(CNC=O)=C1 | N=c1cc(CNC=O)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 157.198 | 37.4281 | -0.19833 | 3 | 3 | 17 | 68.74 |
CCC1(CCN1)S(O)(=O)=O | CCC1(S(=O)(=O)O)CCN1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 165.214 | 37.1903 | -0.0262 | 3 | 2 | 21 | 66.4 |
CCOC1=CC(NC)=NS1 | CCOc1cc(NC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 158.226 | 42.8297 | 1.5835 | 4 | 1 | 20 | 34.15 |
CC(C#N)C1=NSC=C1N | CC(C#N)c1nscc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.21 | 40.5544 | 1.35238 | 4 | 1 | 17 | 62.7 |
O=C1NN=C(C#C)S1(=O)=O | C#CC1=NNC(=O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=C1NN=CS1(=O)=O | 158.138 | 33.7195 | -0.9289 | 4 | 1 | 12 | 75.6 |
CNC1=C(C)C(CO)=CS1 | CNc1scc(CO)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.238 | 44.5255 | 1.59052 | 3 | 2 | 21 | 32.26 |
NC(C=C)C1=C(N)N=CS1 | C=CC(N)c1scnc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 155.226 | 43.6518 | 0.9111 | 4 | 2 | 19 | 64.93 |
CCOC1=CC(C)=C(C)S1 | CCOc1cc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 156.25 | 44.962 | 2.76364 | 2 | 0 | 22 | 9.23 |
C=NNS(=O)(=O)CCC#C | C#CCCS(=O)(=O)NN=C | false | CCCCC(C)(C)CCC | 160.198 | 39.9215 | -0.4553 | 3 | 1 | 18 | 58.53 | |
NC(=O)C1OC2=CSC=C12 | NC(=O)C1Oc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CO2 | 155.178 | 36.8824 | 0.6669 | 3 | 1 | 15 | 52.32 |
CCN=C1NC(C=O)=NS1 | CCN=c1[nH]c(C=O)ns1 | false | CCCC1CCC(CC)C1 | N=c1[nH]cns1 | 157.198 | 37.9562 | 0.2043 | 4 | 1 | 17 | 58.11 |
C=CC1CC1C1=CC=CS1 | C=CC1CC1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CC2)c1 | 150.246 | 45.364 | 3.0376 | 1 | 0 | 20 | 0 |
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