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(=C)C1=NC(=O)SN1N | C=C(C)c1nc(=O)sn1N | false | CC1CC(C)C(C(C)C)C1 | O=c1nc[nH]s1 | 157.198 | 41.2324 | 0.0517 | 5 | 1 | 17 | 60.91 |
NN1C(SC=C1C#C)=NO | C#Cc1csc(=NO)n1N | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 155.182 | 37.7439 | -0.4654 | 5 | 2 | 15 | 63.54 |
CC=CC1(C)CNC(=S)N1 | CC=CC1(C)CNC(=S)N1 | true | CCCC1(C)CCC(C)C1 | S=C1NCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CC1(CN(O)C(N)=S)CN1 | CC1(CN(O)C(N)=S)CN1 | true | CC(C)C(C)CC1(C)CC1 | C1CN1 | 161.23 | 41.6856 | -0.7169 | 3 | 3 | 21 | 71.43 |
CN1SC(C=C)=C(O)C1=O | C=Cc1sn(C)c(=O)c1O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 157.194 | 41.3158 | 0.7954 | 4 | 1 | 17 | 42.23 |
CC1CC1(C=C)S(N)(=O)=O | C=CC1(S(N)(=O)=O)CC1C | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 161.226 | 39.8162 | 0.2395 | 2 | 1 | 21 | 60.16 |
OC1(CCC1)C1=CSC=N1 | OC1(c2cscn2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nc(C2CCC2)cs1 | 155.222 | 39.8618 | 1.5146 | 3 | 1 | 19 | 33.12 |
CC12CN1NS(=O)(=O)NC2 | CC12CNS(=O)(=O)NN1C2 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)NCC2CN2N1 | 163.202 | 35.1692 | -1.5867 | 3 | 2 | 19 | 61.21 |
COC1=CSN2CCN=C12 | COC1=CSN2CCN=C12 | true | CCC1CCC2CCCC12 | C1=CC2=NCCN2S1 | 156.21 | 41.691 | 0.8501 | 4 | 0 | 18 | 24.83 |
CC1CC(C)ONC(=S)N1 | CC1CC(C)ONC(=S)N1 | true | CC1CCC(C)CC(C)C1 | S=C1NCCCON1 | 160.242 | 43.4954 | 0.5628 | 2 | 2 | 22 | 33.29 |
CNC(=O)CC1=NSN=C1 | CNC(=O)Cc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 157.198 | 37.6797 | -0.1734 | 4 | 1 | 17 | 54.88 |
C=C1C=COC2=C1C=CS2 | C=C1C=COc2sccc21 | false | CC1CCCC2CCCC12 | C=C1C=COc2sccc21 | 150.202 | 43.121 | 2.6674 | 2 | 0 | 16 | 9.23 |
CC(OC=O)=CS(C)(=O)=O | CC(=CS(C)(=O)=O)OC=O | false | CCCC(C)CC(C)(C)C | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
CC1=C2ONC=NC2=NS1 | Cc1snc2c1ONC=N2 | false | CC1CCC2CCCCC12 | C1=Nc2nscc2ON1 | 155.182 | 38.7667 | 1.00832 | 5 | 1 | 15 | 46.51 |
CCOC1=NSC(CO)=C1 | CCOc1cc(CO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 159.21 | 39.2058 | 1.0341 | 4 | 1 | 19 | 42.35 |
C=NN1C2C=CS(=O)(=O)C12 | C=NN1C2C=CS(=O)(=O)C21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)C=CC2NC21 | 158.182 | 37.0238 | -0.4456 | 4 | 0 | 16 | 49.51 |
OCCC(=C)C1=CSC=C1 | C=C(CCO)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.234 | 45.0558 | 2.1437 | 2 | 1 | 20 | 20.23 |
CC(C#C)C1=CSN=C1C | C#CC(C)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 151.234 | 44.099 | 2.18822 | 2 | 0 | 19 | 12.89 |
CC=CC1=CSC(C)=C1Cl | CC=Cc1csc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 172.68 | 48.774 | 3.74302 | 1 | 0 | 19 | 0 |
CC12CN1NC(=S)NC2=C | C=C1NC(=S)NN2CC12C | false | CC1CC(C)C2(C)CC2C1 | C=C1NC(=S)NN2CC12 | 155.226 | 43.1204 | -0.0329 | 2 | 2 | 19 | 27.07 |
CCN1SC(OC)=CC1=N | CCn1sc(OC)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 158.226 | 40.3897 | 1.05757 | 4 | 1 | 20 | 38.01 |
CCC1=C(Cl)C(=N)N(C)O1 | CCc1on(C)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1cco[nH]1 | 160.604 | 37.9217 | 1.31337 | 3 | 1 | 19 | 41.92 |
CC1=C(SC(O1)=NN)C=C | C=Cc1sc(=NN)oc1C | false | CCC1CC(C)C(CC)C1 | N=c1occs1 | 156.21 | 41.1634 | 1.06692 | 4 | 1 | 18 | 51.52 |
CC(=O)CC1=NC(C)=NS1 | CC(=O)Cc1nc(C)ns1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 156.21 | 39.031 | 0.97802 | 4 | 0 | 18 | 42.85 |
CC1=CC(C=CC#C)=NS1 | C#CC=Cc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
O=C1CCC2=C(C1)C=NS2 | O=C1CCc2sncc2C1 | false | CC1CCC2CCCC2C1 | O=C1CCc2sncc2C1 | 153.206 | 39.146 | 1.2009 | 3 | 0 | 17 | 29.96 |
C=C1C=CS(=O)(=O)C1C#N | C=C1C=CS(=O)(=O)C1C#N | true | CCC1C(C)CCC1(C)C | C=C1C=CS(=O)(=O)C1 | 155.178 | 36.6008 | 0.37688 | 3 | 0 | 15 | 57.93 |
NS(=O)(=O)OC1=CNC=C1 | NS(=O)(=O)Oc1cc[nH]c1 | false | CC(C)(C)CC1CCCC1 | c1cc[nH]c1 | 162.17 | 34.5279 | -0.403 | 3 | 2 | 16 | 85.18 |
C1ONC=CC2=C1C=CS2 | C1=Cc2sccc2CON1 | false | C1CCC2CCCC2CC1 | C1=Cc2sccc2CON1 | 153.206 | 41.2777 | 1.7536 | 3 | 1 | 17 | 21.26 |
CCC1=CNCCS1(=O)=O | CCC1=CNCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CNCC1 | 161.226 | 40.1635 | 0.2558 | 3 | 1 | 21 | 46.17 |
CCC1=NC2=C(NC=C2)S1 | CCc1nc2cc[nH]c2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2[nH]1 | 152.222 | 43.3487 | 2.1868 | 2 | 1 | 18 | 28.68 |
CNN=C1ONC(C)=C1Cl | CNN=c1o[nH]c(C)c1Cl | false | CCCC1CCC(C)C1C | N=c1cc[nH]o1 | 161.592 | 37.4284 | 0.60462 | 3 | 2 | 18 | 53.32 |
NC1=CC2=CC(=O)SN2N1 | Nc1cc2cc(=O)sn2[nH]1 | false | CC1CC2CC(C)CC2C1 | O=c1cc2cc[nH]n2s1 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
NN1CC2CC2(O)S1(=O)=O | NN1CC2CC2(O)S1(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)NCC2CC21 | 164.186 | 32.87 | -1.786 | 4 | 2 | 18 | 83.63 |
CCC1CCNCS1(=O)=O | CCC1CCNCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCNC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
CC1CS(=O)(=O)C=CC1=C | C=C1C=CS(=O)(=O)CC1C | false | CC1CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)CC1 | 158.222 | 41.2308 | 1.1208 | 2 | 0 | 20 | 34.14 |
COC(=C)CNNC(N)=S | C=C(CNNC(N)=S)OC | false | CCC(C)CCCC(C)C | 161.23 | 44.0728 | -0.5157 | 3 | 3 | 21 | 59.31 | |
CN(N1CC1)S(=O)(=O)C=C | C=CS(=O)(=O)N(C)N1CC1 | false | CCC(C)(C)C(C)C1CC1 | C1CN1 | 162.214 | 38.4528 | -0.3779 | 3 | 0 | 20 | 40.39 |
COC=CC1=NOC=C1Cl | COC=Cc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 159.572 | 37.556 | 1.9451 | 3 | 0 | 16 | 35.26 |
C#CC=NN=C1OC=CS1 | C#CC=NN=c1occs1 | false | CCCCCC1CCCC1 | N=c1occs1 | 152.178 | 39.473 | 0.8608 | 4 | 0 | 14 | 37.86 |
S=C1NC23CC2(CCC3)N1 | S=C1NC23CCCC2(C3)N1 | false | CC1CC23CCCC2(C1)C3 | S=C1NC23CCCC2(C3)N1 | 154.238 | 42.7994 | 0.5293 | 1 | 2 | 20 | 24.06 |
CNS(=O)(=O)C1CC(C)O1 | CNS(=O)(=O)C1CC(C)O1 | true | CCC(C)(C)C1CC(C)C1 | C1COC1 | 165.214 | 36.9315 | -0.3295 | 3 | 1 | 21 | 55.4 |
CN1C(=S)NC(=O)C1(C)C | CN1C(=S)NC(=O)C1(C)C | true | CC1CC(C)C(C)(C)C1C | O=C1CNC(=S)N1 | 158.226 | 42.5827 | 0.1115 | 2 | 1 | 20 | 32.34 |
O=S1(=O)NOCC1N1CC1 | O=S1(=O)NOCC1N1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)NOCC1N1CC1 | 164.186 | 33.3685 | -1.5073 | 4 | 1 | 18 | 58.41 |
NCC1=CC=CC(Cl)=C1Cl | NCc1cccc(Cl)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 176.046 | 44.3534 | 2.4521 | 1 | 1 | 17 | 26.02 |
CC1CC2=CC(Cl)=CC=C12 | CC1Cc2cc(Cl)ccc21 | false | CC1CCC2C(C)CC2C1 | c1ccc2c(c1)CC2 | 152.624 | 43.571 | 2.9996 | 0 | 0 | 19 | 0 |
CC1OCC2=C1N=C(C)S2 | Cc1nc2c(s1)COC2C | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)COC2 | 155.222 | 40.055 | 2.04272 | 3 | 0 | 19 | 22.12 |
CC(CN)C1=C(Cl)C=CN1 | CC(CN)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 158.632 | 43.2721 | 1.7303 | 1 | 2 | 21 | 41.81 |
CNN(C=C(C)C)C(N)=S | CNN(C=C(C)C)C(N)=S | true | CCC(CC(C)C)C(C)C | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 | |
OC1=CSC=C1C(=O)C=C | C=CC(=O)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.19 | 40.5113 | 1.8224 | 3 | 1 | 16 | 37.3 |
CC1=CC(CN)=C(Cl)C=N1 | Cc1cc(CN)c(Cl)cn1 | false | CCC1CC(C)CCC1C | c1ccncc1 | 156.616 | 41.8754 | 1.50212 | 2 | 1 | 19 | 38.91 |
CC1NC1C1=CC(N)=CS1 | CC1NC1c1cc(N)cs1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CN2)c1 | 154.238 | 44.0701 | 1.3631 | 3 | 2 | 20 | 47.96 |
CON1CCS(=O)(=O)C1=N | CON1CCS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1NCCS1(=O)=O | 164.186 | 35.2285 | -0.78703 | 4 | 1 | 18 | 70.46 |
CC(=O)C=CC1=NSC=N1 | CC(=O)C=Cc1ncsn1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
OCC(C=C)S(=O)(=O)CO | C=CC(CO)S(=O)(=O)CO | false | CCC(CC)C(C)(C)CC | 166.198 | 37.0764 | -1.1021 | 4 | 2 | 20 | 74.6 | |
CC1=C(CCC=C)N=CS1 | C=CCCc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
OC1=CSC(CON=C)=C1 | C=NOCc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.194 | 40.3218 | 1.5859 | 4 | 1 | 17 | 41.82 |
CC(=C)C1=C(Cl)C=C(O)S1 | C=C(C)c1sc(O)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 174.652 | 45.7018 | 3.1402 | 2 | 1 | 17 | 20.23 |
O=S1(=O)NC2=NOCC2=C1 | O=S1(=O)C=C2CON=C2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2CON=C2N1 | 160.154 | 33.5255 | -0.853 | 4 | 1 | 14 | 67.76 |
CC=CS(=O)(=O)NNC=O | CC=CS(=O)(=O)NNC=O | true | CCCCC(C)(C)CCC | 164.186 | 36.0692 | -0.8996 | 3 | 2 | 18 | 75.27 | |
CCNC1=CC(C)=C(C)S1 | CCNc1cc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 155.266 | 47.9567 | 2.79674 | 2 | 1 | 23 | 12.03 |
C(NC1=CSC=N1)C1CO1 | c1nc(NCC2CO2)cs1 | false | C1CCC(CCC2CC2)C1 | c1nc(NCC2CO2)cs1 | 156.21 | 40.3437 | 0.9538 | 4 | 1 | 18 | 37.45 |
O=C1CC2=C(SN=C2)C1=O | O=C1Cc2cnsc2C1=O | false | CC1CC2CCCC2C1C | O=C1Cc2cnsc2C1=O | 153.162 | 35.1555 | 0.451 | 4 | 0 | 13 | 47.03 |
OCC=CCC1=CSN=C1 | OCC=CCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 42.0438 | 1.2341 | 3 | 1 | 19 | 33.12 |
COC=CN1C=CC(Cl)=C1 | COC=Cn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 157.6 | 41.781 | 2.2161 | 2 | 0 | 18 | 14.16 |
CC(C)C(=CN)S(N)(=O)=O | CC(C)C(=CN)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 164.23 | 40.2156 | -0.269 | 3 | 2 | 22 | 86.18 | |
ONC(=S)N1CCCCC1 | ONC(=S)N1CCCCC1 | true | CCC(C)C1CCCCC1 | C1CCNCC1 | 160.242 | 42.9442 | 0.736 | 2 | 2 | 22 | 35.5 |
NCC1(O)CC2=NSC=C12 | NCC1(O)Cc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 156.21 | 38.7692 | -0.1545 | 4 | 2 | 18 | 59.14 |
CN1OC2=C(SN=C2)N=C1 | CN1C=Nc2sncc2O1 | false | CC1CCC2CCCC2C1 | C1=Nc2sncc2ON1 | 155.182 | 38.657 | 1.0421 | 5 | 0 | 15 | 37.72 |
CC1NCC1C1=CC=NS1 | CC1NCC1c1ccns1 | false | CC1CCC1C1CCCC1 | c1cc(C2CNC2)sn1 | 154.238 | 42.3197 | 1.2184 | 3 | 1 | 20 | 24.92 |
CNNC(=S)NC(=C)C=O | C=C(C=O)NC(=S)NNC | false | CCCC(C)CC(C)CC | 159.214 | 43.1331 | -0.7025 | 3 | 3 | 19 | 53.16 | |
CC1=C(N)SC2=C1ON=N2 | Cc1c(N)sc2nnoc12 | false | CC1CC2CCCC2C1C | c1cc2onnc2s1 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
CC1CN(CC=C1)C(N)=S | CC1C=CCN(C(N)=S)C1 | false | CC1CCCC(C(C)C)C1 | C1=CCNCC1 | 156.254 | 46.6624 | 0.7379 | 1 | 1 | 22 | 29.26 |
CC12CC(O1)C1=C2SC=C1 | CC12CC(O1)c1ccsc12 | false | CC12CC(C1)C1CCCC12 | c1cc2c(s1)C1CC2O1 | 152.218 | 40.114 | 2.4383 | 2 | 0 | 18 | 9.23 |
CCC1=C(OC)SC(C)=N1 | CCc1nc(C)sc1OC | false | CCC1CC(C)CC1CC | c1cscn1 | 157.238 | 42.781 | 2.02252 | 3 | 0 | 21 | 22.12 |
CN1CCS(=O)(=O)ON=C1 | CN1C=NOS(=O)(=O)CC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCNC=NO1 | 164.186 | 35.9938 | -0.7785 | 5 | 0 | 18 | 58.97 |
CC1(O)CC2=C1C(=N)SN2 | CC1(O)Cc2[nH]sc(=N)c21 | false | CC1CCC2CC(C)(C)C12 | N=c1s[nH]c2c1CC2 | 156.21 | 37.7992 | 0.31927 | 3 | 3 | 18 | 59.87 |
CC1C=CC2=C1NC=C2Cl | CC1C=Cc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | C1=Cc2cc[nH]c2C1 | 153.612 | 43.2517 | 2.7984 | 0 | 1 | 18 | 15.79 |
CC1C(C)C1OS(C)(=O)=O | CC1C(C)C1OS(C)(=O)=O | true | CC1C(C)C1CC(C)(C)C | C1CC1 | 164.226 | 38.0448 | 0.617 | 3 | 0 | 22 | 43.37 |
C=C1CNC2=C1NC(=O)S2 | C=C1CNc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | C=C1CNc2sc(=O)[nH]c21 | 154.194 | 42.4634 | 0.8751 | 3 | 2 | 16 | 44.89 |
COS(=O)(=O)C(=C)CC#C | C#CCC(=C)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 | |
CC1=CC2=C(C=NS2)C1=O | CC1=Cc2sncc2C1=O | false | CC1CC2CCCC2C1C | O=C1C=Cc2sncc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
CC1=NC=C(Cl)C(=O)C=N1 | Cc1ncc(Cl)c(=O)cn1 | false | CC1CCC(C)C(C)CC1 | O=c1ccncnc1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
CC1(O)C=CCOS1(=O)=O | CC1(O)C=CCOS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CC=CCO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
OCC(C#C)C1=NSN=C1 | C#CC(CO)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 154.194 | 38.5688 | 0.2472 | 4 | 1 | 16 | 46.01 |
CN=C(NC(N)=S)C1CC1 | CN=C(NC(N)=S)C1CC1 | true | CCC(CC(C)C)C1CC1 | C1CC1 | 157.242 | 46.0041 | 0.2579 | 2 | 2 | 21 | 50.41 |
CC(C=C)C1=NC(=N)SN1 | C=CC(C)c1nc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 155.226 | 40.9314 | 1.24017 | 3 | 2 | 19 | 52.53 |
CCCC#CCS(N)(=O)=O | CCCC#CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 161.226 | 40.6582 | 0.0784 | 2 | 1 | 21 | 60.16 | |
CCC1=C(SC(O)=C1)C#C | C#Cc1sc(O)cc1CC | false | CCC1CC(C)CC1CC | c1ccsc1 | 152.218 | 43.2968 | 1.9974 | 2 | 1 | 18 | 20.23 |
OCC1=NSC=C1[N+]([O-])=O | O=[N+]([O-])c1csnc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 160.154 | 34.6912 | 0.5436 | 5 | 1 | 14 | 76.26 |
CC1CN(C)C(=S)N2CC12 | CC1CN(C)C(=S)N2CC12 | true | CC1CC(C)C2CC2C1C | S=C1NCCC2CN12 | 156.254 | 44.886 | 0.537 | 1 | 0 | 22 | 6.25 |
CC1CC(NS1(=O)=O)C=O | CC1CC(C=O)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 163.198 | 35.9865 | -0.7345 | 3 | 1 | 19 | 63.24 |
CC(CO)(C=C)S(C)(=O)=O | C=CC(C)(CO)S(C)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 164.226 | 40.5316 | -0.032 | 3 | 1 | 22 | 54.37 | |
CNC1=C(O)NC(S1)=NC | CN=c1[nH]c(O)c(NC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 41.3682 | 0.354 | 4 | 3 | 19 | 60.41 |
CC1OC1C1=C(N)SC=N1 | CC1OC1c1ncsc1N | false | CC1CCCC1C1CC1C | c1nc(C2CO2)cs1 | 156.21 | 39.8144 | 1.1851 | 4 | 1 | 18 | 51.44 |
CC(C)N=C1NSC(=O)N1 | CC(C)N=c1[nH]sc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]sc(=O)[nH]1 | 159.214 | 39.9894 | 0.0736 | 3 | 2 | 19 | 61.01 |
CCNS(=O)(=O)N(C)OC | CCNS(=O)(=O)N(C)OC | true | CCCC(C)(C)C(C)CC | 168.218 | 37.3685 | -0.6661 | 3 | 1 | 22 | 58.64 | |
NCCC1=C(N)SNC1=O | NCCc1c(N)s[nH]c1=O | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 159.214 | 42.1105 | -0.4802 | 4 | 3 | 19 | 84.9 |
CC1C(CC1=O)S(O)(=O)=O | CC1C(=O)CC1S(=O)(=O)O | false | CC1CC(C(C)(C)C)C1C | O=C1CCC1 | 164.182 | 34.1246 | -0.1483 | 3 | 1 | 18 | 71.44 |
NC1=CC(Cl)=C(O1)C1CN1 | Nc1cc(Cl)c(C2CN2)o1 | false | CC1CC(C)C(C2CC2)C1 | c1coc(C2CN2)c1 | 158.588 | 38.8741 | 1.1595 | 3 | 2 | 17 | 61.1 |
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