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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)C=CC1CCO1 | NS(=O)(=O)C=CC1CCO1 | true | CC(C)(C)CCC1CCC1 | C1COC1 | 163.198 | 36.6042 | -0.4225 | 3 | 1 | 19 | 69.39 |
CC(=CC=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)=CC=O | false | CCCC(C)C(C)(C)CC | 158.178 | 37.5738 | 0.0946 | 3 | 0 | 16 | 51.21 | |
NC(=S)NCCC1CNC1 | NC(=S)NCCC1CNC1 | true | CC(C)CCCC1CCC1 | C1CNC1 | 159.258 | 45.7648 | -0.5709 | 2 | 3 | 23 | 50.08 |
NC(C=C)(C#C)S(O)(=O)=O | C#CC(N)(C=C)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 161.182 | 37.497 | -0.6516 | 3 | 2 | 17 | 80.39 | |
CN1CC(=CS1(=O)=O)C#C | C#CC1=CS(=O)(=O)N(C)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCN1 | 157.194 | 38.4658 | -0.2213 | 2 | 0 | 17 | 37.38 |
NN=C1NC=C(CC=C)S1 | C=CCc1c[nH]c(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 155.226 | 42.3211 | 0.5791 | 3 | 2 | 19 | 54.17 |
CCN1CC(C)NNC1=S | CCN1CC(C)NNC1=S | true | CCC1CC(C)CCC1C | S=C1NCCNN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
CCC=CN1C=NSC1=O | CCC=Cn1cnsc1=O | false | CCCCC1CCCC1C | O=c1[nH]cns1 | 156.21 | 41.995 | 1.1855 | 4 | 0 | 18 | 34.89 |
O=S1(=O)CCC2=C1OCC2 | O=S1(=O)CCC2=C1OCC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=C1OCC2 | 160.194 | 35.9988 | 0.4368 | 3 | 0 | 18 | 43.37 |
CCOC=CC1=CC=CS1 | CCOC=Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 44.979 | 2.7553 | 2 | 0 | 20 | 9.23 |
CN1NC(CNC1=S)C=O | CN1NC(C=O)CNC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NCCNN1 | 159.214 | 41.3514 | -1.1216 | 3 | 2 | 19 | 44.37 |
CNC1CC(=C)OS1(=O)=O | C=C1CC(NC)S(=O)(=O)O1 | false | CCC1CC(C)CC1(C)C | C=C1CCS(=O)(=O)O1 | 163.198 | 36.6095 | -0.2043 | 4 | 1 | 19 | 55.4 |
ON1CC2(CC2)NNC1=S | ON1CC2(CC2)NNC1=S | true | CC1CCC2(CC2)CC1C | S=C1NCC2(CC2)NN1 | 159.214 | 39.3269 | -0.3971 | 3 | 3 | 19 | 47.53 |
NCCC(=C)C1=CSN=N1 | C=C(CCN)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
CC1C2C=C(C)S(=O)(=O)C12 | CC1=CC2C(C)C2S1(=O)=O | false | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)C=CC2CC21 | 158.222 | 39.1188 | 0.9531 | 2 | 0 | 20 | 34.14 |
CC1=C(C)N=C(S1)C=NN | Cc1nc(C=NN)sc1C | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 155.226 | 43.3694 | 1.05254 | 4 | 1 | 19 | 51.27 |
C=C(C#N)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(=C)C#N | false | CCCC(C)(C)C(C)CC | 155.178 | 37.3728 | 0.07168 | 3 | 0 | 15 | 57.93 | |
CC1(C)NCC(=C)S1(=O)=O | C=C1CNC(C)(C)S1(=O)=O | false | CC1CCC(C)(C)C1(C)C | C=C1CNCS1(=O)=O | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
O=C1SC=CN1OCC#C | C#CCOn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 155.178 | 38.859 | -0.0284 | 4 | 0 | 15 | 31.23 |
CC1CCNC(=S)N1C=C | C=CN1C(=S)NCCC1C | false | CCC1C(C)CCCC1C | S=C1NCCCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
NC1=C(N)N=C(CC#N)S1 | N#CCc1nc(N)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 154.198 | 40.2558 | 0.37358 | 5 | 2 | 16 | 88.72 |
CNCC#CC1=NC=CS1 | CNCC#Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 152.222 | 42.9187 | 0.714 | 3 | 1 | 18 | 24.92 |
C1OCC(=C1)C1=CN=NS1 | C1=C(c2cnns2)COC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cnns2)COC1 | 154.194 | 38.705 | 0.9517 | 4 | 0 | 16 | 35.01 |
CC1CCCOS(=O)(=O)N1 | CC1CCCOS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)NCCCCO1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
S=C1NOC2(CC2)C=CN1 | S=C1NC=CC2(CC2)ON1 | false | CC1CCCC2(CC1)CC2 | S=C1NC=CC2(CC2)ON1 | 156.21 | 41.0594 | 0.442 | 2 | 2 | 18 | 33.29 |
CCC(C)=CNC(=S)NN | CCC(C)=CNC(=S)NN | true | CCC(C)CCC(C)CC | 159.258 | 47.1048 | 0.638 | 2 | 3 | 23 | 50.08 | |
NCC1=C2NCCC2=NS1 | NCc1snc2c1NCC2 | false | CCC1CCC2CCCC12 | c1snc2c1NCC2 | 155.226 | 42.1991 | 0.5698 | 4 | 2 | 19 | 50.94 |
CC1CS(=O)(=O)CCC1=C | C=C1CCS(=O)(=O)CC1C | false | CC1CCC(C)(C)CC1C | C=C1CCS(=O)(=O)CC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
CNC1CC(=N)NS1(=O)=O | CNC1CC(=N)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | N=C1CCS(=O)(=O)N1 | 163.202 | 37.2469 | -1.16773 | 4 | 3 | 19 | 82.05 |
CN1C2C=NOC2S1(=O)=O | CN1C2C=NOC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)NC2C=NOC21 | 162.17 | 33.8358 | -1.0277 | 4 | 0 | 16 | 58.97 |
CC1=CS(=O)(=O)CC1C=C | C=CC1CS(=O)(=O)C=C1C | false | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 158.222 | 41.2308 | 1.1208 | 2 | 0 | 20 | 34.14 |
NCC=C1CNS(=O)(=O)N1 | NCC=C1CNS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | C=C1CNS(=O)(=O)N1 | 163.202 | 37.1956 | -1.7334 | 3 | 3 | 19 | 84.22 |
CS(=O)(=O)C=CC#CC#N | CS(=O)(=O)C=CC#CC#N | true | CCCCCCC(C)(C)C | 155.178 | 37.3728 | 0.07168 | 3 | 0 | 15 | 57.93 | |
CC#CC1=NSN=C1C#N | CC#Cc1nsnc1C#N | false | CCCC1CCCC1CC | c1cnsn1 | 149.178 | 37.176 | 0.78118 | 4 | 0 | 13 | 49.57 |
CC1=CCCCS(=O)(=O)O1 | CC1=CCCCS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCC=CO1 | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
CC12NCCC1OS2(=O)=O | CC12NCCC1OS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)OC2CCNC21 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 55.4 |
CC1OC1C=CS(C)(=O)=O | CC1OC1C=CS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CO1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 46.67 |
CCC1=NOCS(=O)(=O)N1 | CCC1=NOCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CON=CN1 | 164.186 | 35.7335 | -0.383 | 4 | 1 | 18 | 67.76 |
N=C1C=CNC(=O)S1(=O)=O | N=C1C=CNC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | N=C1C=CNC(=O)S1(=O)=O | 160.154 | 34.3182 | -0.38463 | 4 | 2 | 14 | 87.09 |
ON=C1NCC2=NSC=C12 | ON=C1NCc2nscc21 | false | CCC1CCC2CCCC12 | N=C1NCc2nscc21 | 155.182 | 37.2772 | 0.3821 | 4 | 2 | 15 | 57.51 |
CCC1=CC2=C(S1)N=CS2 | CCc1cc2scnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2s1 | 169.274 | 46.875 | 2.9202 | 3 | 0 | 17 | 12.89 |
CNC1CS(=O)(=O)CC1=O | CNC1CS(=O)(=O)CC1=O | true | CCC1CC(C)(C)CC1C | O=C1CCS(=O)(=O)C1 | 163.198 | 36.5085 | -1.4281 | 4 | 1 | 19 | 63.24 |
C=CCNS(=O)(=O)NC=O | C=CCNS(=O)(=O)NC=O | true | CCCCC(C)(C)CCC | 164.186 | 36.3192 | -1.2472 | 3 | 2 | 18 | 75.27 | |
S=C(NCCC#C)N1CC1 | C#CCCNC(=S)N1CC1 | false | CCCCCC(C)C1CC1 | C1CN1 | 154.238 | 45.6237 | 0.1998 | 1 | 1 | 20 | 15.04 |
NC1=CSC(CCO)=C1Cl | Nc1csc(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 177.656 | 44.5312 | 1.5185 | 3 | 2 | 18 | 46.25 |
CC1CCC2=NC(=O)SN12 | CC1CCc2nc(=O)sn21 | false | CC1CC2CCC(C)C2C1 | O=c1nc2n(s1)CCC2 | 156.21 | 39.406 | 0.812 | 4 | 0 | 18 | 34.89 |
CC(=O)C=CC1=NSN=C1 | CC(=O)C=Cc1cnsn1 | false | CC(C)CCC1CCCC1 | c1cnsn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
CNS(=O)(=O)C=CC(C)=C | C=C(C)C=CS(=O)(=O)NC | false | CCC(C)(C)CCC(C)C | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
CC1=CC(C=C)=C(S1)C#N | C=Cc1cc(C)sc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 149.218 | 43.862 | 2.5712 | 2 | 0 | 17 | 23.79 |
CNN=C1SC(C)=CN1O | CNN=c1sc(C)cn1O | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 159.214 | 38.8532 | 0.13042 | 5 | 2 | 19 | 49.55 |
NCCN1CCONC1=S | NCCN1CCONC1=S | true | CCCC1CCCCC1C | S=C1NCCON1 | 161.23 | 42.3131 | -0.9332 | 3 | 2 | 21 | 50.52 |
CC1CC(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)C(C)C1 | false | CC1CCC(C)(C)C(C)C1 | C=C1C=CS(=O)(=O)CC1 | 158.222 | 41.2788 | 1.2633 | 2 | 0 | 20 | 34.14 |
ClC1=CC=C(Cl)C(=C1)C#C | C#Cc1cc(Cl)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 171.026 | 44.397 | 2.9747 | 0 | 0 | 14 | 0 |
CNCC1=CC(Cl)=CN1N | CNCc1cc(Cl)cn1N | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.62 | 42.3561 | 0.5747 | 3 | 2 | 20 | 42.98 |
C=CC1=CN(N=C)C(=N)S1 | C=Cc1cn(N=C)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 153.21 | 43.2017 | 1.13577 | 4 | 1 | 17 | 41.14 |
NC(=S)NCC1=NC=CO1 | NC(=S)NCc1ncco1 | false | CC(C)CCC1CCCC1 | c1cocn1 | 157.198 | 40.1281 | 0.0078 | 3 | 2 | 17 | 64.08 |
CC1=C(C)C(Cl)=C(CN)O1 | Cc1oc(CN)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 159.616 | 41.0834 | 2.00854 | 2 | 1 | 20 | 39.16 |
C=CCCS(=O)(=O)CC=C | C=CCCS(=O)(=O)CC=C | true | CCCCC(C)(C)CCC | 160.238 | 43.6648 | 1.1633 | 2 | 0 | 22 | 34.14 | |
CC1C2C=NOC2S1(=O)=O | CC1C2C=NOC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2C=NOC21 | 161.182 | 35.2368 | -0.2384 | 4 | 0 | 17 | 55.73 |
ClC1=CC=CC2=C1OC=C2 | Clc1cccc2ccoc12 | false | CC1CCCC2CCCC12 | c1ccc2occc2c1 | 152.58 | 41.224 | 3.0862 | 1 | 0 | 15 | 13.14 |
CS(=O)(=O)C(=C)COC=C | C=COCC(=C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 | |
CNC(C)C1=CSN=C1N | CNC(C)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.242 | 44.0011 | 1.0057 | 4 | 2 | 21 | 50.94 |
O=C1NCS(=O)(=O)C11CC1 | O=C1NCS(=O)(=O)C12CC2 | false | CC1CCC(C)(C)C12CC2 | O=C1NCS(=O)(=O)C12CC2 | 161.182 | 33.8945 | -0.9789 | 3 | 1 | 17 | 63.24 |
CN1C(CO)C=CS1(=O)=O | CN1C(CO)C=CS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCN1 | 163.198 | 36.6966 | -0.8638 | 3 | 1 | 19 | 57.61 |
NC1CNC(=S)N(O)C=C1 | NC1C=CN(O)C(=S)NC1 | false | CC1CCC(C)C(C)CC1 | S=C1NC=CCCN1 | 159.214 | 41.3416 | -0.5933 | 3 | 3 | 19 | 61.52 |
CCCC1=CSC(CN)=C1 | CCCc1csc(CN)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.266 | 46.2054 | 2.1593 | 2 | 1 | 23 | 26.02 |
ClC1=C2CCC2=NNC1=O | O=c1[nH]nc2c(c1Cl)CC2 | false | CC1CCC2CCC2C1C | O=c1cc2c(n[nH]1)CC2 | 156.572 | 37.2757 | 0.5219 | 2 | 1 | 15 | 45.75 |
CC1=CN=C(CCCN)S1 | Cc1cnc(CCCN)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.254 | 44.2264 | 1.34282 | 3 | 1 | 22 | 38.91 |
CCN(C)C1=NN=C(C)S1 | CCN(C)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 157.242 | 43.59 | 1.30262 | 4 | 0 | 21 | 29.02 |
C1OC2C1NC1=C2SC=C1 | c1cc2c(s1)C1OCC1N2 | false | C1CC2CC3CCC3C2C1 | c1cc2c(s1)C1OCC1N2 | 153.206 | 40.4227 | 1.6135 | 3 | 1 | 17 | 21.26 |
CC1CC1C#CS(C)(=O)=O | CC1CC1C#CS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CC1 | 158.222 | 39.8908 | 0.6479 | 2 | 0 | 20 | 34.14 |
CC#CCOC1=NSC=N1 | CC#CCOc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 38.854 | 0.9402 | 4 | 0 | 16 | 35.01 |
CNC(C)(C)C1=NSN=C1 | CNC(C)(C)c1cnsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsn1 | 157.242 | 41.9947 | 0.9926 | 4 | 1 | 21 | 37.81 |
CC1C(=C)NC(=S)NC1=O | C=C1NC(=S)NC(=O)C1C | false | CC1CC(C)C(C)C(C)C1 | C=C1CC(=O)NC(=S)N1 | 156.21 | 42.1804 | 0.1405 | 2 | 2 | 18 | 41.13 |
CS(=O)(=O)C(O)C=CC=O | CS(=O)(=O)C(O)C=CC=O | true | CCCCC(C)C(C)(C)C | 164.182 | 36.0546 | -0.8955 | 4 | 1 | 18 | 71.44 | |
CC=C(CS(C)(=O)=O)C#N | CC=C(C#N)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 159.21 | 39.0808 | 0.50088 | 3 | 0 | 19 | 57.93 | |
CN1C=CC(=N1)S(C)(=O)=O | Cn1ccc(S(C)(=O)=O)n1 | false | CC1CCC(C(C)(C)C)C1 | c1cn[nH]c1 | 160.198 | 36.3178 | -0.1764 | 4 | 0 | 18 | 51.96 |
N=CN1CC1C1=CSC=C1 | N=CN1CC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CN2)cs1 | 152.222 | 42.5497 | 1.71187 | 2 | 1 | 18 | 26.86 |
O=C1OC2=C(SC=C12)C#C | C#Cc1scc2c1OC2=O | false | CCC1CCC2C(C)CC12 | O=C1Oc2cscc21 | 150.158 | 37.2125 | 1.262 | 3 | 0 | 12 | 26.3 |
CC1=C(C#C)N(O)C(=N)S1 | C#Cc1c(C)sc(=N)n1O | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 154.194 | 38.0202 | 0.55609 | 4 | 2 | 16 | 49.01 |
O=C1NN=C(CC2CC2)S1 | O=c1[nH]nc(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]nc(CC2CC2)s1 | 156.21 | 39.1627 | 0.7839 | 3 | 1 | 18 | 45.75 |
NC1=C(SC(C=O)=N1)C#C | C#Cc1sc(C=O)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 152.178 | 39.8489 | 0.5191 | 4 | 1 | 14 | 55.98 |
O=S1(=O)C=CCC11CCO1 | O=S1(=O)C=CCC12CCO2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)C=CCC12CCO2 | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 43.37 |
NCC1=CC=C2SC=CN12 | NCc1ccc2sccn12 | false | CCC1CCC2CCCC12 | c1cc2sccn2c1 | 152.222 | 43.1654 | 1.4595 | 3 | 1 | 18 | 30.43 |
CCNC1=C(OC)N=NS1 | CCNc1snnc1OC | false | CCCC1CCCC1CC | c1csnn1 | 159.214 | 40.6247 | 0.9785 | 5 | 1 | 19 | 47.04 |
S=C1NCC(N1)C1COC1 | S=C1NCC(C2COC2)N1 | false | CC1CCC(C2CCC2)C1 | S=C1NCC(C2COC2)N1 | 158.226 | 41.8334 | -0.5209 | 2 | 2 | 20 | 33.29 |
NC1CC1C(=O)NC(N)=S | NC(=S)NC(=O)C1CC1N | false | CC(C)CC(C)C1CC1C | C1CC1 | 159.214 | 41.0105 | -1.3066 | 3 | 3 | 19 | 81.14 |
OC1CS(=O)(=O)C(=C)C1O | C=C1C(O)C(O)CS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CCCS1(=O)=O | 164.182 | 34.9404 | -1.3497 | 4 | 2 | 18 | 74.6 |
CC1CNC(C1)S(N)(=O)=O | CC1CNC(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1CCNC1 | 164.23 | 38.6789 | -0.7696 | 3 | 2 | 22 | 72.19 |
CC(=O)C1=CCNS1(=O)=O | CC(=O)C1=CCNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CCN1 | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
CCC(C)(O)S(=O)(=O)C=O | CCC(C)(O)S(=O)(=O)C=O | true | CCC(C)(C)C(C)(C)CC | 166.198 | 36.5851 | -0.2901 | 4 | 1 | 20 | 71.44 | |
CC1=C(CC=O)C(N)=NS1 | Cc1snc(N)c1CC=O | false | CCCC1C(C)CCC1C | c1cnsc1 | 156.21 | 41.0314 | 0.77512 | 4 | 1 | 18 | 55.98 |
NC(=S)N1OCC=C1C#C | C#CC1=CCON1C(N)=S | false | CCC1CCCC1C(C)C | C1=CNOC1 | 154.194 | 41.4924 | -0.0057 | 2 | 1 | 16 | 38.49 |
CS(=O)(=O)NCCN=CN | CS(=O)(=O)NCCN=CN | true | CCCCCCC(C)(C)C | 165.218 | 40.3929 | -1.4774 | 3 | 2 | 21 | 84.55 | |
CCCNC(=S)N(N)C=C | C=CN(N)C(=S)NCCC | false | CCCCC(C)C(C)CC | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 | |
CC1(CC2=NSN=C12)C#C | C#CC1(C)Cc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Cc2nsnc21 | 150.206 | 39.798 | 0.9851 | 3 | 0 | 16 | 25.78 |
O=S1(=O)NC2C3CC2C1O3 | O=S1(=O)NC2C3CC2C1O3 | true | CC1(C)CC2C3CC2C1C3 | O=S1(=O)NC2C3CC2C1O3 | 161.182 | 32.6115 | -0.9672 | 3 | 1 | 17 | 55.4 |
CC(=O)C1CS(=O)(=O)CO1 | CC(=O)C1CS(=O)(=O)CO1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCOC1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
NC1=C(CC=O)SC(O)=C1 | Nc1cc(O)sc1CC=O | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.194 | 40.1642 | 0.7773 | 4 | 2 | 17 | 63.32 |
NC1=CSC(O)=C1C1CN1 | Nc1csc(O)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CN2)cs1 | 156.21 | 41.1399 | 0.6802 | 4 | 3 | 18 | 68.19 |
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