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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C)C(C)=CS(N)(=O)=O | CC(=CS(N)(=O)=O)N(C)C | false | CC(C)C(C)CC(C)(C)C | 164.23 | 40.5512 | -0.3022 | 3 | 1 | 22 | 63.4 | |
CCC=C(C=O)S(C)(=O)=O | CCC=C(C=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
CC1(C)CC(CO)S1(=O)=O | CC1(C)CC(CO)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
S=C1NCC23CC2N=CN13 | S=C1NCC23CC2N=CN13 | true | CC1CCC23CC2CCC13 | S=C1NCC23CC2N=CN13 | 153.21 | 42.0677 | -0.2705 | 2 | 1 | 17 | 27.63 |
C=C1C(=O)CC=CS1(=O)=O | C=C1C(=O)CC=CS1(=O)=O | true | CC1CCCC(C)(C)C1C | C=C1C(=O)CC=CS1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
CCNC1=C(C=C)N=NS1 | C=Cc1nnsc1NCC | false | CCCC1CCCC1CC | c1csnn1 | 155.226 | 44.1637 | 1.6129 | 4 | 1 | 19 | 37.81 |
CN1C2CC2C2=NSN=C12 | CN1c2nsnc2C2CC21 | false | CC1C2CCCC2C2CC12 | C1C2Nc3nsnc3C12 | 153.21 | 39.458 | 0.8438 | 4 | 0 | 17 | 29.02 |
CC1COC2=NC(=N)SN12 | CC1COc2nc(=N)sn21 | false | CC1CC2CCC(C)C2C1 | N=c1nc2n(s1)CCO2 | 157.198 | 36.1647 | 0.37747 | 5 | 1 | 17 | 50.9 |
CCNC1=C(Cl)C(C)=NN1 | CCNc1[nH]nc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 159.62 | 42.4984 | 1.80332 | 2 | 2 | 20 | 40.71 |
CC1=CCS(=O)(=O)COC1 | CC1=CCS(=O)(=O)COC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CCOC1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
O=C1CS(=O)(=O)CC2OC12 | O=C1CS(=O)(=O)CC2OC12 | true | CC1CC(C)(C)CC2CC12 | O=C1CS(=O)(=O)CC2OC12 | 162.166 | 32.3218 | -1.2487 | 4 | 0 | 16 | 63.74 |
NC(=S)NC(CC#C)=NO | C#CCC(=NO)NC(N)=S | false | CCCC(CC)CC(C)C | 157.198 | 42.5926 | -0.3694 | 3 | 3 | 17 | 70.64 | |
CC1N2CCS(=O)(=O)C12C | CC1N2CCS(=O)(=O)C12C | true | CC1C2CCC(C)(C)C12C | O=S1(=O)CCN2CC21 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.15 |
CC(N)C1=C(C)SC=C1C | Cc1csc(C)c1C(C)N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 155.266 | 46.3954 | 2.38464 | 2 | 1 | 23 | 26.02 |
CC(=C)OC1=NNC=C1Cl | C=C(C)Oc1n[nH]cc1Cl | false | CC(C)CC1CCCC1C | c1cn[nH]c1 | 158.588 | 39.0397 | 1.9755 | 2 | 1 | 17 | 37.91 |
O=CC1=CC=C(S1)C1CO1 | O=Cc1ccc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)c1 | 154.19 | 38.3995 | 1.6319 | 3 | 0 | 16 | 29.6 |
CCC1=NC=C(N)C=C1Cl | CCc1ncc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 156.616 | 43.0374 | 1.8796 | 2 | 1 | 19 | 38.91 |
CC1NC1C1=CNC(=O)S1 | CC1NC1c1c[nH]c(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]cc(C2CN2)s1 | 156.21 | 40.2784 | 0.4692 | 3 | 2 | 18 | 54.8 |
NCC1=C(SC=C1O)C=C | C=Cc1scc(O)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 43.9662 | 1.5554 | 3 | 2 | 19 | 46.25 |
CC1CN2N=CC(Cl)=C2O1 | CC1Cn2ncc(Cl)c2O1 | false | CC1CC2CCC(C)C2C1 | c1cc2n(n1)CCO2 | 158.588 | 37.327 | 1.3174 | 3 | 0 | 17 | 27.05 |
ON1CC(=C)C=NNC1=S | C=C1C=NNC(=S)N(O)C1 | false | CC1CCCC(C)C(C)C1 | C=C1C=NNC(=S)NC1 | 157.198 | 41.8582 | 0.1077 | 3 | 2 | 17 | 47.86 |
CCCNCC1=CN=CS1 | CCCNCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.254 | 44.1117 | 1.6427 | 3 | 1 | 22 | 24.92 |
NC1=CC(O)=C(S1)N1CC1 | Nc1cc(O)c(N2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(N2CC2)c1 | 156.21 | 42.6092 | 0.8559 | 4 | 2 | 18 | 49.26 |
CC1=CC=C(S1)C(C)(C)N | Cc1ccc(C(C)(C)N)s1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 155.266 | 46.2694 | 2.25032 | 2 | 1 | 23 | 26.02 |
CC1NCCC1NC(N)=S | CC1NCCC1NC(N)=S | true | CC(C)CC1CCCC1C | C1CCNC1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CC(C)CCN(N)C(N)=S | CC(C)CCN(N)C(N)=S | true | CC(C)CCC(C)C(C)C | 161.274 | 47.1338 | 0.4518 | 2 | 2 | 25 | 55.28 | |
COC1=C(N)SC=C1C=C | C=Cc1csc(N)c1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 45.3744 | 1.9819 | 3 | 1 | 19 | 35.25 |
CC#CCCOS(N)(=O)=O | CC#CCCOS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.198 | 37.1262 | -0.3801 | 3 | 1 | 19 | 69.39 | |
COCC1=C(SN=C1)C#C | C#Cc1sncc1COC | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 40.762 | 1.2708 | 3 | 0 | 17 | 22.12 |
CCCC1=NSC=C1CN | CCCc1nscc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 156.254 | 44.0004 | 1.5543 | 3 | 1 | 22 | 38.91 |
C1OC2OC1C1=CSC=C21 | c1scc2c1C1COC2O1 | false | C1CC2C3CCC(C3)C2C1 | c1scc2c1C1COC2O1 | 154.19 | 36.838 | 1.8482 | 3 | 0 | 16 | 18.46 |
CC1=C(NC(N)=S)OC=N1 | Cc1ncoc1NC(N)=S | false | CC(C)CC1CCCC1C | c1cocn1 | 157.198 | 41.6481 | 0.63852 | 3 | 2 | 17 | 64.08 |
ON(CC1=CSN=C1)C=N | N=CN(O)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 38.2272 | 0.94137 | 4 | 2 | 17 | 60.21 |
O=CC1OCC2=C1SC=C2 | O=CC1OCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)COC2 | 154.19 | 37.913 | 1.5183 | 3 | 0 | 16 | 26.3 |
CC1=C2N(OC=C2Cl)N=N1 | Cc1nnn2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cnnn2o1 | 157.56 | 35 | 1.28412 | 4 | 0 | 14 | 43.33 |
CN=C1N=CC=CS1(=O)=O | CN=C1N=CC=CS1(=O)=O | true | CCC1CCCCC1(C)C | N=C1N=CC=CS1(=O)=O | 158.182 | 39.9108 | -0.0149 | 3 | 0 | 16 | 58.86 |
NC1=CC=C(Cl)C(=O)N=N1 | Nc1ccc(Cl)c(=O)nn1 | false | CC1CCC(C)C(C)CC1 | O=c1ccccnn1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
CNC(=S)NC=C(C)C=O | CNC(=S)NC=C(C)C=O | true | CCC(C)CCC(C)CC | 158.226 | 44.6144 | 0.183 | 2 | 2 | 20 | 41.13 | |
CCON=CS(=O)(=O)CC | CCON=CS(=O)(=O)CC | true | CCCCCC(C)(C)CC | 165.214 | 39.5788 | 0.4009 | 4 | 0 | 21 | 55.73 | |
O=S1(=O)C2CC3OC2CC13 | O=S1(=O)C2CC3OC2CC31 | false | CC1(C)C2CC3CC2CC31 | O=S1(=O)C2CC3OC2CC31 | 160.194 | 34.3908 | -0.2868 | 3 | 0 | 18 | 43.37 |
CC1NC(=S)NCC1CN | CC1NC(=S)NCC1CN | true | CCC1CCC(C)CC1C | S=C1NCCCN1 | 159.258 | 45.7428 | -0.5725 | 2 | 3 | 23 | 50.08 |
O=S1(=O)C2OCOC1C=C2 | O=S1(=O)C2C=CC1OCO2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2C=CC1OCO2 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
C=CC1=C2SN=NC2=NO1 | C=Cc1onc2nnsc12 | false | CCC1CCC2CCCC12 | c1onc2nnsc12 | 153.166 | 37.567 | 1.3223 | 5 | 0 | 13 | 51.81 |
C1CC2C(N1)C1=CSN=C21 | c1snc2c1C1NCCC21 | false | C1CC2C(C1)C1CCCC21 | c1snc2c1C1NCCC21 | 152.222 | 40.2157 | 1.2747 | 3 | 1 | 18 | 24.92 |
CC(C)(N)C1=C(O)C=CS1 | CC(C)(N)c1sccc1O | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 157.238 | 43.1972 | 1.6475 | 3 | 2 | 21 | 46.25 |
OC1CC1C1=CNSC1=O | O=c1s[nH]cc1C1CC1O | false | CC1CCCC1C1CC1C | O=c1s[nH]cc1C1CC1 | 157.194 | 38.3045 | 0.2846 | 3 | 2 | 17 | 53.09 |
CC1C=CCCNS1(=O)=O | CC1C=CCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CCCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
C=CC#CC1=NNC(=N)S1 | C=CC#Cc1n[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 151.194 | 39.3944 | 0.48817 | 3 | 2 | 15 | 52.53 |
CCCCCCS(O)(=O)=O | CCCCCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.242 | 40.5576 | 1.4545 | 2 | 1 | 24 | 54.37 | |
NC1CN(C1)S(=O)(=O)C=C | C=CS(=O)(=O)N1CC(N)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 162.214 | 38.6652 | -0.8974 | 3 | 1 | 20 | 63.4 |
S=C1NCCC=CCCN1 | S=C1NCCC=CCCN1 | true | CC1CCCCCCCC1 | S=C1NCCC=CCCN1 | 156.254 | 46.9774 | 0.8005 | 1 | 2 | 22 | 24.06 |
CC(C)C(C)=CS(C)(=O)=O | CC(=CS(C)(=O)=O)C(C)C | false | CC(C)C(C)CC(C)(C)C | 162.254 | 43.4388 | 1.5908 | 2 | 0 | 24 | 34.14 | |
CC=C(C)C1=NC(C)=CS1 | CC=C(C)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
CC(N)C1OS(=O)(=O)C1N | CC(N)C1OS(=O)(=O)C1N | true | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCO1 | 166.202 | 35.4176 | -1.653 | 5 | 2 | 20 | 95.41 |
CN(CC#N)C(=S)NC=N | CN(CC#N)C(=S)NC=N | true | CCCC(C)C(C)CCC | 156.214 | 42.7604 | -0.07665 | 3 | 2 | 18 | 62.91 | |
OCC(=C)OC1=NC=CS1 | C=C(CO)Oc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.194 | 38.9678 | 1.0279 | 4 | 1 | 17 | 42.35 |
C1NC1C1CC2=NSN=C12 | C1NC1C1Cc2nsnc21 | false | C1CC2CC(C3CC3)C2C1 | C1NC1C1Cc2nsnc21 | 153.21 | 38.1447 | 0.1496 | 4 | 1 | 17 | 47.72 |
CC1=C(C=CC#C)N=NS1 | C#CC=Cc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 150.206 | 42.513 | 1.49292 | 3 | 0 | 16 | 25.78 |
O=S1(=O)C2OC1C=CC=C2 | O=S1(=O)C2C=CC=CC1O2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2C=CC=CC1O2 | 158.178 | 35.8608 | 0.2096 | 3 | 0 | 16 | 43.37 |
ClC1=C2OCC(=C)N2C=C1 | C=C1COc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | C=C1COc2cccn21 | 155.584 | 40.267 | 2.0046 | 2 | 0 | 16 | 14.16 |
C=CCN1NC(=N)SC1=O | C=CCn1[nH]c(=N)sc1=O | false | CCCC1CC(C)CC1C | N=c1[nH][nH]c(=O)s1 | 157.198 | 38.9814 | -0.09663 | 4 | 2 | 17 | 61.64 |
CCC#CCC1=NSN=N1 | CCC#CCc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 153.21 | 39.475 | 0.889 | 4 | 0 | 17 | 38.67 |
S=C1NCC2C=CN=C2N1 | S=C1NCC2C=CN=C2N1 | true | CC1CCC2CCCC2C1 | S=C1NCC2C=CN=C2N1 | 153.21 | 43.8014 | 0.0061 | 2 | 2 | 17 | 36.42 |
N#CC1=CC2=C(OC=N2)S1 | N#Cc1cc2ncoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 150.162 | 36.601 | 1.76098 | 4 | 0 | 12 | 49.82 |
CC=C(C)C1=NNC(=O)S1 | CC=C(C)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
COC(C=C)=NNC(N)=S | C=CC(=NNC(N)=S)OC | false | CCC(CC)CCC(C)C | 159.214 | 44.5621 | -0.0345 | 3 | 2 | 19 | 59.64 | |
OC1CC1C1=CC=C(O)S1 | Oc1ccc(C2CC2O)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CC2)c1 | 156.206 | 39.3486 | 1.3019 | 3 | 2 | 18 | 40.46 |
CCC(CNC(N)=S)NC | CCC(CNC(N)=S)NC | true | CCC(CC)CCC(C)C | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
CN1N=C(CC=C)SC1=O | C=CCc1nn(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ncs1 | 156.21 | 41.256 | 0.5703 | 4 | 0 | 18 | 34.89 |
CNN=CC1=NC(O)=CS1 | CNN=Cc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 40.4325 | 0.402 | 5 | 2 | 17 | 57.51 |
CC=C1C=CNC(=S)N1N | CC=C1C=CNC(=S)N1N | true | CCC1CCCC(C)C1C | C=C1C=CNC(=S)N1 | 155.226 | 44.6571 | 0.4677 | 2 | 2 | 19 | 41.29 |
CC(C(C)=O)C1=CN=NS1 | CC(=O)C(C)c1cnns1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 156.21 | 39.005 | 1.2306 | 4 | 0 | 18 | 42.85 |
CN=C1ON2C=CSC2=N1 | CN=c1nc2sccn2o1 | false | CCC1CC2CCCC2C1 | N=c1nc2sccn2o1 | 155.182 | 36.822 | 0.5193 | 5 | 0 | 15 | 42.8 |
NCC1CN(C1)C(=S)NO | NCC1CN(C(=S)NO)C1 | false | CCC1CC(C(C)CC)C1 | C1CNC1 | 161.23 | 41.6376 | -0.8594 | 3 | 3 | 21 | 61.52 |
C=CC1=CS(=O)(=O)NCC1 | C=CC1=CS(=O)(=O)NCC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
NC1=NSC(NCC=C)=C1 | C=CCNc1cc(N)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.226 | 45.2131 | 1.3232 | 4 | 2 | 19 | 50.94 |
CC1NS(=O)(=O)N(O)C1C | CC1NS(=O)(=O)N(O)C1C | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)NCCN1 | 166.202 | 34.605 | -0.6974 | 3 | 2 | 20 | 69.64 |
NCCC1=C(O)SN=C1N | NCCc1c(N)nsc1O | false | CCCC1C(C)CCC1C | c1cnsc1 | 159.214 | 40.9496 | -0.0679 | 5 | 3 | 19 | 85.16 |
CCOC(C)(C)S(N)(=O)=O | CCOC(C)(C)S(N)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 167.23 | 38.8122 | 0.0475 | 3 | 1 | 23 | 69.39 | |
CCC12CC1NC(=S)NO2 | CCC12CC1NC(=S)NO2 | true | CCC12CCC(C)CC1C2 | S=C1NOC2CC2N1 | 158.226 | 41.3814 | 0.3168 | 2 | 2 | 20 | 33.29 |
O1N=NC=C1C1=NSC=C1 | c1cc(-c2cnno2)ns1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cnno2)ns1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CNC(=S)NCC#CCN | CNC(=S)NCC#CCN | true | CCCCCCC(C)CC | 157.242 | 46.4908 | -0.9576 | 2 | 3 | 21 | 50.08 | |
CC(C)C1=C(SN=C1)C=C | C=Cc1sncc1C(C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.25 | 46.294 | 2.9095 | 2 | 0 | 21 | 12.89 |
ClC1=CN2N=CC=C2C=C1 | Clc1ccc2ccnn2c1 | false | CC1CCC2CCCC2C1 | c1ccn2nccc2c1 | 152.584 | 40.202 | 1.9877 | 2 | 0 | 15 | 17.3 |
CC1=C(C)C(=CS1)C(N)=O | Cc1scc(C(N)=O)c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 155.222 | 42.3109 | 1.46384 | 2 | 1 | 19 | 43.09 |
CCC1=NSC(CO)=C1O | CCc1nsc(CO)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 159.21 | 39.0796 | 0.9034 | 4 | 2 | 19 | 53.35 |
CC=C1CC(C)S(=O)(=O)C1 | CC=C1CC(C)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CCS(=O)(=O)C1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CN1CCC1S(=O)(=O)NO | CN1CCC1S(=O)(=O)NO | true | CCC(C)(C)C1CCC1C | C1CNC1 | 166.202 | 34.877 | -1.0434 | 4 | 2 | 20 | 69.64 |
CC(C)C(=N)NS(C)(=O)=O | CC(C)C(=N)NS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 164.23 | 40.5442 | 0.16887 | 3 | 2 | 22 | 70.02 | |
CNC(=S)N(C)N=C(C)C | CNC(=S)N(C)N=C(C)C | true | CCC(C)C(C)CC(C)C | 159.258 | 48.2037 | 0.8183 | 2 | 1 | 23 | 27.63 | |
CC(=O)C1C=CNS1(=O)=O | CC(=O)C1C=CNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=CN1 | 161.182 | 35.6645 | -0.6093 | 3 | 1 | 17 | 63.24 |
NC1=CC(Cl)=C(CC=C)O1 | C=CCc1oc(N)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 157.6 | 42.0314 | 2.2437 | 2 | 1 | 18 | 39.16 |
C=CCCC1CNS1(=O)=O | C=CCCC1CNS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
N=C1CC2(CN2)S(=O)(=O)N1 | N=C1CC2(CN2)S(=O)(=O)N1 | true | CC1CC(C)(C)C2(CC2)C1 | N=C1CC2(CN2)S(=O)(=O)N1 | 161.186 | 35.1329 | -1.41373 | 4 | 3 | 17 | 91.96 |
CC(C)(C=C)C1=CC=CS1 | C=CC(C)(C)c1cccs1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 152.262 | 47.542 | 3.2117 | 1 | 0 | 22 | 0 |
C=C1NC(=S)N2CC12C#C | C#CC12CN1C(=S)NC2=C | false | CCC12CC1C(C)CC2C | C=C1NC(=S)N2CC12 | 150.206 | 43.1437 | 0.0758 | 1 | 1 | 16 | 15.04 |
NCCC1=CSC(=N)N1O | N=c1scc(CCN)n1O | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 159.214 | 38.1066 | -0.23243 | 5 | 3 | 19 | 75.03 |
CC1CCC1S(=O)(=O)NO | CC1CCC1S(=O)(=O)NO | true | CCC(C)(C)C1CCC1C | C1CCC1 | 165.214 | 36.028 | 0.0935 | 3 | 2 | 21 | 66.4 |
COC1(C)CS(=O)(=O)C1C | COC1(C)CS(=O)(=O)C1C | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCC1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 43.37 |
[O-][N+](=O)C1=C(SN=C1)C#C | C#Cc1sncc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsc1 | 154.15 | 36.7034 | 1.0326 | 4 | 0 | 12 | 56.03 |
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