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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCOC1=CSC(=N)N1 | CCCOc1csc(=N)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 158.226 | 40.3104 | 1.34447 | 3 | 2 | 20 | 48.87 |
NN1C(=O)CC2=C1SC=N2 | NN1C(=O)Cc2ncsc21 | false | CC1CC2CCCC2C1C | O=C1Cc2ncsc2N1 | 155.182 | 37.4914 | -0.0941 | 4 | 1 | 15 | 59.22 |
COCC1=NSC(C)=C1C | COCc1nsc(C)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.238 | 42.301 | 1.90634 | 3 | 0 | 21 | 22.12 |
NC(=S)NCCC1CCN1 | NC(=S)NCCC1CCN1 | true | CC(C)CCCC1CCC1 | C1CNC1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 50.08 |
O=C1NCC2CN2S1(=O)=O | O=C1NCC2CN2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=C1NCC2CN2S1(=O)=O | 162.17 | 32.8125 | -1.2764 | 3 | 1 | 16 | 66.25 |
CNC1=CS(=O)(=O)NCC1 | CNC1=CS(=O)(=O)NCC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCN1 | 162.214 | 38.6822 | -0.6297 | 3 | 2 | 20 | 58.2 |
CC(N)C1=C(CO)N=NS1 | CC(N)c1snnc1CO | false | CCC1CCCC1C(C)C | c1csnn1 | 159.214 | 38.4342 | 0.0501 | 5 | 2 | 19 | 72.03 |
CC1(O)CNS(=O)(=O)C1N | CC1(O)CNS(=O)(=O)C1N | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCCN1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
CC1=CC2=C(O)SN=C2O1 | Cc1cc2c(O)snc2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2csnc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
CN=C1NS(=O)(=O)C(C)=C1 | CN=C1C=C(C)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | N=C1C=CS(=O)(=O)N1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CNC1=NSC(C=C)=C1Cl | C=Cc1snc(NC)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 174.656 | 46.7617 | 2.4812 | 3 | 1 | 17 | 24.92 |
CNC1=C(C)C(O)=C(O)S1 | CNc1sc(O)c(O)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.21 | 41.9323 | 1.50942 | 4 | 3 | 19 | 52.49 |
CCC1CC=CS(=O)(=O)N1 | CCC1CC=CS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CCCC1=C(N)C(C)=NS1 | CCCc1snc(C)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.254 | 45.2584 | 1.98622 | 3 | 1 | 22 | 38.91 |
CN=C1CCS(=O)(=O)N1C | CN=C1CCS(=O)(=O)N1C | true | CCC1CCC(C)(C)C1C | N=C1CCS(=O)(=O)N1 | 162.214 | 39.5258 | -0.32 | 3 | 0 | 20 | 49.74 |
CC(N)C1=C(Cl)C(N)=NS1 | CC(N)c1snc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 177.66 | 44.1388 | 1.3984 | 4 | 2 | 18 | 64.93 |
CNC(C=CC)S(O)(=O)=O | CC=CC(NC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 165.214 | 39.2103 | -0.0042 | 3 | 2 | 21 | 66.4 | |
O=C1NS(=O)(=O)CC2CC12 | O=C1NS(=O)(=O)CC2CC12 | true | CC1CC(C)(C)CC2CC12 | O=C1NS(=O)(=O)CC2CC12 | 161.182 | 33.5265 | -0.9179 | 3 | 1 | 17 | 63.24 |
NC1=C2C=C(O)SC2=CS1 | Nc1scc2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2cscc2s1 | 171.246 | 45.7792 | 2.2506 | 4 | 2 | 15 | 46.25 |
C=C(C#C)C1=NC(=N)NS1 | C#CC(=C)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 151.194 | 40.1864 | 0.59707 | 3 | 2 | 15 | 52.53 |
CNC1=NS(=O)(=O)CCN1 | CNC1=NS(=O)(=O)CCN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCNC=N1 | 163.202 | 38.2842 | -1.5052 | 4 | 2 | 19 | 70.56 |
CC(C)(N)C1=COC=C1Cl | CC(C)(N)c1cocc1Cl | false | CC1CCCC1C(C)(C)C | c1ccoc1 | 159.616 | 40.9314 | 2.1268 | 2 | 1 | 20 | 39.16 |
CC1C(C1(C)C)S(O)(=O)=O | CC1C(S(=O)(=O)O)C1(C)C | false | CC1C(C(C)(C)C)C1(C)C | C1CC1 | 164.226 | 38.2816 | 0.9187 | 2 | 1 | 22 | 54.37 |
CNC1=CC(Cl)=C(C)N=N1 | CNc1cc(Cl)c(C)nn1 | false | CCC1CCC(C)C(C)C1 | c1ccnnc1 | 157.604 | 41.3257 | 1.48012 | 3 | 1 | 18 | 37.81 |
O=CNC1CCNS1(=O)=O | O=CNC1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 164.186 | 34.5272 | -1.6184 | 3 | 2 | 18 | 75.27 |
NC(C1CO1)C1=NSC=N1 | NC(c1ncsn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1nc(CC2CO2)ns1 | 157.198 | 36.5774 | -0.0633 | 5 | 1 | 17 | 64.33 |
CC(C)CC1=CSC=C1C | Cc1cscc1CC(C)C | false | CC(C)CC1CCCC1C | c1ccsc1 | 154.278 | 47.598 | 3.25502 | 1 | 0 | 24 | 0 |
CCC(=O)S(=O)(=O)CNC | CCC(=O)S(=O)(=O)CNC | true | CCCC(C)(C)C(C)CC | 165.214 | 38.1445 | -0.4853 | 4 | 1 | 21 | 63.24 | |
NN=C1SC=C(C=C)N1O | C=Cc1csc(=NN)n1O | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 157.198 | 39.3349 | 0.2043 | 5 | 2 | 17 | 63.54 |
CC(C(N)CN)S(N)(=O)=O | CC(C(N)CN)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 167.234 | 39.599 | -2.0506 | 4 | 3 | 23 | 112.2 | |
CCOC(=C)C1=NSN=C1 | C=C(OCC)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 156.21 | 40.569 | 1.5453 | 4 | 0 | 18 | 35.01 |
CCC1=C(SC=N1)C(N)=O | CCc1ncsc1C(N)=O | false | CCC1CCCC1C(C)C | c1cscn1 | 156.21 | 40.0099 | 0.8044 | 3 | 1 | 18 | 55.98 |
CC1CC(NC(N)=S)C=C1 | CC1C=CC(NC(N)=S)C1 | false | CC(C)CC1CCC(C)C1 | C1=CCCC1 | 156.254 | 46.6301 | 0.7842 | 1 | 2 | 22 | 38.05 |
CC1(C)CC=CN1C(N)=S | CC1(C)CC=CN1C(N)=S | true | CC(C)C1CCCC1(C)C | C1=CNCC1 | 156.254 | 46.4604 | 1.228 | 1 | 1 | 22 | 29.26 |
CCC1=CSC(O)=C1C#N | CCc1csc(O)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.206 | 40.0768 | 1.88778 | 3 | 1 | 17 | 44.02 |
CC=CN1C=CCNC1=S | CC=CN1C=CCNC1=S | true | CCCC1CCCCC1C | S=C1NC=CCN1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
OC1=CC2=C(NCC=C2)S1 | Oc1cc2c(s1)NCC=C2 | false | CC1CC2CCCCC2C1 | C1=Cc2ccsc2NC1 | 153.206 | 43.5075 | 1.8924 | 3 | 2 | 17 | 32.26 |
C#CC#CCC1=NSC=N1 | C#CC#CCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 148.19 | 40.222 | 0.7172 | 3 | 0 | 14 | 25.78 |
S=C1NCC2=CCCNN12 | S=C1NCC2=CCCNN12 | true | CC1CCC2CCCCC12 | S=C1NCC2=CCCNN12 | 155.226 | 43.1424 | -0.0313 | 2 | 2 | 19 | 27.3 |
CC1C(N)CNC(=S)N1O | CC1C(N)CNC(=S)N1O | true | CC1CCC(C)C(C)C1C | S=C1NCCCN1 | 161.23 | 41.6636 | -0.7185 | 3 | 3 | 21 | 61.52 |
NC1=C2C(Cl)=CNC2=CS1 | Nc1scc2[nH]cc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cscc2[nH]1 | 172.64 | 45.5981 | 2.465 | 2 | 2 | 15 | 41.81 |
CS(=O)(=O)CC(=O)CC=C | C=CCC(=O)CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.21 | 39.5318 | 0.1762 | 3 | 0 | 20 | 51.21 | |
CC1CS(=O)(=O)OC(C)=C1 | CC1=CC(C)CS(=O)(=O)O1 | false | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CCC=CO1 | 162.21 | 37.7928 | 0.8863 | 3 | 0 | 20 | 43.37 |
CN1C(=S)NCC2CC12C | CN1C(=S)NCC2CC21C | false | CC1CCC2CC2(C)C1C | S=C1NCC2CC2N1 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.27 |
CC=CN(N)C(=S)NC=O | CC=CN(N)C(=S)NC=O | true | CCCC(C)C(C)CCC | 159.214 | 42.6381 | -0.2734 | 3 | 2 | 19 | 58.36 | |
CC1CC(=C)C2=C1SC=C2 | C=C1CC(C)c2sccc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2sccc21 | 150.246 | 46.385 | 3.2685 | 1 | 0 | 20 | 0 |
NC1CC2=C(N=CS2)C1=C | C=C1c2ncsc2CC1N | false | CC1CC2CCCC2C1C | C=C1CCc2scnc21 | 152.222 | 42.8274 | 1.0397 | 3 | 1 | 18 | 38.91 |
OCC1=NSC=C1OC=C | C=COc1csnc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 38.8618 | 1.1577 | 4 | 1 | 17 | 42.35 |
CC1=NSC(=C1)C(N)C=C | C=CC(N)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 154.238 | 43.9764 | 1.63732 | 3 | 1 | 20 | 38.91 |
O=CCN1CC2=NSC=C12 | O=CCN1Cc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1NC2 | 154.194 | 39.228 | 0.662 | 4 | 0 | 16 | 33.2 |
CC12CNC1CS(=O)(=O)C2 | CC12CNC1CS(=O)(=O)C2 | true | CC1(C)CC2CCC2(C)C1 | O=S1(=O)CC2CNC2C1 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 46.17 |
CC1C(CC=O)NS1(=O)=O | CC1C(CC=O)NS1(=O)=O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 163.198 | 35.9865 | -0.7345 | 3 | 1 | 19 | 63.24 |
CCN1N(C)C=C(Cl)C1=N | CCn1c(=N)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | N=c1cc[nH][nH]1 | 159.62 | 39.9417 | 0.97937 | 3 | 1 | 20 | 33.71 |
OCC=CS(=O)(=O)CC=C | C=CCS(=O)(=O)C=CCO | false | CCCCC(C)(C)CCC | 162.21 | 40.2096 | 0.0932 | 3 | 1 | 20 | 54.37 | |
OCC1COC2=C1SC=N2 | OCC1COc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCO2 | 157.194 | 37.4358 | 0.6114 | 4 | 1 | 17 | 42.35 |
OC1(C=C)C=COS1(=O)=O | C=CC1(O)C=COS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CO1 | 162.166 | 34.2916 | -0.2653 | 4 | 1 | 16 | 63.6 |
CC1CC=CN(N1)C(N)=S | CC1CC=CN(C(N)=S)N1 | false | CC1CCCC(C(C)C)C1 | C1=CNNCC1 | 157.242 | 44.9791 | 0.3425 | 2 | 2 | 21 | 41.29 |
CNS(=O)(=O)NC1CC1C | CNS(=O)(=O)NC1CC1C | true | CCC(C)(C)CC1CC1C | C1CC1 | 164.23 | 38.6842 | -0.5514 | 2 | 2 | 22 | 58.2 |
S=C1NC=NC=C(N1)C#N | N#CC1=CN=CNC(=S)N1 | false | CCC1CCCCC(C)C1 | S=C1NC=CN=CN1 | 152.182 | 41.0574 | -0.14262 | 3 | 2 | 14 | 60.21 |
CC1C2CS(=O)(=O)C(=O)N12 | CC1C2CS(=O)(=O)C(=O)N12 | true | CC1C2CC(C)(C)C(C)C12 | O=C1N2CC2CS1(=O)=O | 161.182 | 34.2718 | -0.3925 | 3 | 0 | 17 | 54.22 |
CC=CCCC1=CSC=C1 | CC=CCCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 152.262 | 47.454 | 3.2568 | 1 | 0 | 22 | 0 |
CN(C1CCCC1)C(N)=S | CN(C(N)=S)C1CCCC1 | false | CC(C)C(C)C1CCCC1 | C1CCCC1 | 158.27 | 46.8044 | 1.1044 | 1 | 1 | 24 | 29.26 |
C=CC(=O)OC1=CC=CS1 | C=CC(=O)Oc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.19 | 40.151 | 1.8395 | 3 | 0 | 16 | 26.3 |
OCS(=O)(=O)C1=NCCN1 | O=S(=O)(CO)C1=NCCN1 | false | CCC(C)(C)C1CCCC1 | C1=NCCN1 | 164.186 | 36.3103 | -1.6898 | 5 | 2 | 18 | 78.76 |
CCC=C1CONS1(=O)=O | CCC=C1CONS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1CONS1(=O)=O | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
CCNC(=S)N1CCN=C1 | CCNC(=S)N1C=NCC1 | false | CCCC(C)C1CCCC1 | C1=NCCN1 | 157.242 | 46.3397 | 0.2247 | 2 | 1 | 21 | 27.63 |
O=CC1CC2=CNSC2=N1 | O=CC1CC2=CNSC2=N1 | true | CCC1CC2CCCC2C1 | C1=C2CCN=C2SN1 | 154.194 | 40.7137 | 0.4914 | 4 | 1 | 16 | 41.46 |
O=S1(=O)CC=CCOC=C1 | O=S1(=O)C=COCC=CC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=COCC=CC1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CC1=CSC(CC#N)=C1C | Cc1csc(CC#N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 151.234 | 43.11 | 2.43102 | 2 | 0 | 19 | 23.79 |
O=S1(=O)C2NC2C2CNC12 | O=S1(=O)C2NCC2C2NC21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2NCC2C2NC21 | 160.198 | 34.9122 | -1.7418 | 4 | 2 | 18 | 68.11 |
NNC(=O)C1=CNC=C1Cl | NNC(=O)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 159.576 | 37.4563 | 0.2716 | 2 | 3 | 16 | 70.91 |
NC(=O)C1=NSN=C1C=C | C=Cc1nsnc1C(N)=O | false | CCC1CCCC1C(C)C | c1cnsn1 | 155.182 | 38.5179 | 0.28 | 4 | 1 | 15 | 68.87 |
CC1=NC(CCCN)=NS1 | Cc1nc(CCCN)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.242 | 42.0214 | 0.73782 | 4 | 1 | 21 | 51.8 |
NN=C1SC(O)=C2CCN12 | NN=c1sc(O)c2n1CC2 | false | CCC1CC(C)C2CCC12 | N=c1scc2n1CC2 | 157.198 | 37.4282 | -0.4143 | 5 | 2 | 17 | 63.54 |
N#CC1=C(SC=N1)C1CN1 | N#Cc1ncsc1C1CN1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CN2)s1 | 151.194 | 37.5727 | 0.65908 | 4 | 1 | 15 | 58.62 |
CC1(CC1)C1=NNC(=N)S1 | CC1(c2n[nH]c(=N)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | N=c1[nH]nc(C2CC2)s1 | 155.226 | 38.9054 | 1.00217 | 3 | 2 | 19 | 52.53 |
CCC(=C)S(=O)(=O)NOC | C=C(CC)S(=O)(=O)NOC | false | CCCC(C)(C)C(C)CC | 165.214 | 38.4955 | 0.3909 | 3 | 1 | 21 | 55.4 | |
CC1C2OS(=O)(=O)NC12C | CC1C2OS(=O)(=O)NC12C | true | CC1C2CC(C)(C)CC12C | O=S1(=O)NC2CC2O1 | 163.198 | 34.4975 | -0.372 | 3 | 1 | 19 | 55.4 |
CC1=C(C=NS1)C1CC1N | Cc1sncc1C1CC1N | false | CC1CCCC1C1CC1C | c1nscc1C1CC1 | 154.238 | 42.1844 | 1.26612 | 3 | 1 | 20 | 38.91 |
C=CC(=C)C1=CC(=N)SN1 | C=CC(=C)c1cc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1cc[nH]s1 | 152.222 | 43.7554 | 1.75487 | 2 | 2 | 18 | 39.64 |
CC(=C)CC1=C(O)N=NS1 | C=C(C)Cc1snnc1O | false | CC(C)CC1CCCC1C | c1csnn1 | 156.21 | 40.0918 | 1.3623 | 4 | 1 | 18 | 46.01 |
CNC(=S)NC(=O)N(C)C | CNC(=S)NC(=O)N(C)C | true | CCC(C)CC(C)C(C)C | 161.23 | 43.8764 | -0.2381 | 2 | 2 | 21 | 44.37 | |
CN(CC=C)S(=O)(=O)CO | C=CCN(C)S(=O)(=O)CO | false | CCCC(C)C(C)(C)CC | 165.214 | 38.8326 | -0.6162 | 3 | 1 | 21 | 57.61 | |
CNC(C)(C=O)S(C)(=O)=O | CNC(C)(C=O)S(C)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 165.214 | 38.3725 | -0.8345 | 4 | 1 | 21 | 63.24 | |
NS(=O)(=O)N1CC1CC#C | C#CCC1CN1S(N)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CN1 | 160.198 | 37.0512 | -1.1026 | 2 | 1 | 18 | 63.17 |
CN1C(CCO)CS1(=O)=O | CN1C(CCO)CS1(=O)=O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
CCN1NCCN(C)C1=S | CCN1NCCN(C)C1=S | true | CCC1CCCC(C)C1C | S=C1NCCNN1 | 159.258 | 45.6107 | 0.0432 | 2 | 1 | 23 | 18.51 |
CC1CNC(=S)N(O)C1=C | C=C1C(C)CNC(=S)N1O | false | CC1CCC(C)C(C)C1C | C=C1CCNC(=S)N1 | 158.226 | 42.5302 | 0.7155 | 2 | 2 | 20 | 35.5 |
CC=CC1=C(C=O)N=NS1 | CC=Cc1snnc1C=O | false | CCCC1CCCC1CC | c1csnn1 | 154.194 | 40.0045 | 1.3837 | 4 | 0 | 16 | 42.85 |
CC#CC1=C(C)C(N)=NS1 | CC#Cc1snc(N)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 152.222 | 43.8154 | 1.40512 | 3 | 1 | 18 | 38.91 |
CC(=O)C1C2CNC(=S)N12 | CC(=O)C1C2CNC(=S)N21 | false | CC(C)C1C2CCC(C)C21 | S=C1NCC2CN12 | 156.21 | 40.6967 | -0.4837 | 2 | 1 | 18 | 32.11 |
OC1=C(O)C2=C(C1)SN=C2 | OC1=C(O)c2cnsc2C1 | false | CC1CC2CCCC2C1C | C1=Cc2cnsc2C1 | 155.178 | 37.9956 | 1.4838 | 4 | 2 | 15 | 53.35 |
CC=CCCNNC(N)=S | CC=CCCNNC(N)=S | true | CCCCCCCC(C)C | 159.258 | 47.3548 | 0.2904 | 2 | 3 | 23 | 50.08 | |
CC(C)S(=O)(=O)NC(N)=N | CC(C)S(=O)(=O)NC(=N)N | false | CC(C)CC(C)(C)C(C)C | 165.218 | 39.1056 | -0.79233 | 3 | 3 | 21 | 96.04 | |
CN(C(C)=N)C(=S)NC=C | C=CNC(=S)N(C)C(C)=N | false | CCCC(C)C(C)C(C)C | 157.242 | 47.0944 | 0.93337 | 2 | 2 | 21 | 39.12 | |
OC1=CC2=C(C1)C(Cl)=CN2 | OC1=Cc2[nH]cc(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2[nH]ccc2C1 | 155.584 | 40.1125 | 2.1231 | 1 | 2 | 16 | 36.02 |
CS(=O)(=O)C1C2CNCC12 | CS(=O)(=O)C1C2CNCC21 | false | CC(C)(C)C1C2CCCC21 | C1NCC2CC12 | 161.226 | 38.4815 | -0.7512 | 3 | 1 | 21 | 46.17 |
NC1=NSC(=N1)C#CC#N | N#CC#Cc1nc(N)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 150.166 | 36.8124 | -0.00462 | 5 | 1 | 12 | 75.59 |
OC12CC1OC1=CSN=C21 | OC12CC1Oc1csnc12 | false | CC12CC1CC1CCCC12 | c1snc2c1OC1CC21 | 155.178 | 35.0438 | 0.4954 | 4 | 1 | 15 | 42.35 |
O=S1(=O)CC(O1)C1CCN1 | O=S1(=O)CC(C2CCN2)O1 | false | CC1(C)CC(C2CCC2)C1 | O=S1(=O)CC(C2CCN2)O1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
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