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(CO)S(=O)(=O)CC#N | CC(CO)S(=O)(=O)CC#N | true | CCCC(C)(C)C(C)CC | 163.198 | 35.9476 | -0.69442 | 4 | 1 | 19 | 78.16 | |
C=CC1=C2CCN=C2SN1 | C=CC1=C2CCN=C2SN1 | true | CCC1CCC2CCCC12 | C1=C2CCN=C2SN1 | 152.222 | 44.8687 | 1.4801 | 3 | 1 | 18 | 24.39 |
CCCN1SC=NC1=NC | CCCn1scnc1=NC | false | CCCC1CCCC1CC | N=c1ncs[nH]1 | 157.242 | 41.882 | 0.8851 | 4 | 0 | 21 | 30.18 |
NCC1=C(SN=C1N)C#C | C#Cc1snc(N)c1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 153.21 | 42.3528 | 0.1653 | 4 | 2 | 17 | 64.93 |
CC1=C(O)C2=NN=CN2S1 | Cc1sn2cnnc2c1O | false | CC1CC2CCCC2C1C | c1cc2nncn2s1 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
O=S1(=O)CCC1(C#N)C#N | N#CC1(C#N)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 156.166 | 32.3608 | -0.40914 | 4 | 0 | 14 | 81.72 |
CC(C=NN)C1=NSC=C1 | CC(C=NN)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.226 | 43.2084 | 1.1911 | 4 | 1 | 19 | 51.27 |
OC1=CC=C(Cl)C(=N1)C#C | C#Cc1nc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 153.568 | 38.8468 | 1.4219 | 2 | 1 | 14 | 33.12 |
CC12NC1S(=O)(=O)NN=C2 | CC12C=NNS(=O)(=O)C1N2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)NN=CC2NC21 | 161.186 | 35.8762 | -1.4068 | 4 | 2 | 17 | 80.47 |
CCC(C)NC(=S)NC=O | CCC(C)NC(=S)NC=O | true | CCCC(C)CC(C)CC | 160.242 | 44.6864 | 0.4054 | 2 | 2 | 22 | 41.13 | |
CC=C(C(C)=C)S(C)(=O)=O | C=C(C)C(=CC)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
NN(C=CCCO)C(N)=S | NC(=S)N(N)C=CCCO | false | CCCCCC(C)C(C)C | 161.23 | 43.6546 | -0.6982 | 3 | 3 | 21 | 75.51 | |
CNC1=C(N=CS1)C(C)N | CNc1scnc1C(C)N | false | CCC1CCCC1C(C)C | c1cscn1 | 157.242 | 44.2631 | 1.2045 | 4 | 2 | 21 | 50.94 |
ClC1=CNC=C1C(=C)C#N | C=C(C#N)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 152.584 | 40.4497 | 2.20488 | 1 | 1 | 15 | 39.58 |
OC1=C(N=NS1)N1CCC1 | Oc1snnc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1snnc1N1CCC1 | 157.198 | 38.4038 | 0.4538 | 5 | 1 | 17 | 49.25 |
CCC1=C(SN=C1C)C#N | CCc1c(C)nsc1C#N | false | CCC1CCC(C)C1CC | c1cnsc1 | 152.222 | 40.944 | 1.8856 | 3 | 0 | 18 | 36.68 |
CN1C(=O)NC2=C1SC=N2 | Cn1c(=O)[nH]c2ncsc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2ncsc2[nH]1 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
NCC12CN1C(=S)NC2=O | NCC12CN1C(=S)NC2=O | true | CCC12CC1C(C)CC2C | O=C1NC(=S)N2CC12 | 157.198 | 39.2321 | -1.5858 | 3 | 2 | 17 | 58.13 |
CC1=C(Cl)C(NC=O)=CO1 | Cc1occ(NC=O)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.572 | 38.1417 | 1.80972 | 2 | 1 | 16 | 42.24 |
CCC1CCS(=O)(=O)CO1 | CCC1CCS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCOC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
NC(C(N)=N)C1=CC=CS1 | N=C(N)C(N)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 155.226 | 43.1615 | 0.68387 | 3 | 3 | 19 | 75.89 |
S=C1NC=COC2CC2N1 | S=C1NC=COC2CC2N1 | true | CC1CCCCC2CC2C1 | S=C1NC=COC2CC2N1 | 156.21 | 41.2874 | 0.0928 | 2 | 2 | 18 | 33.29 |
COC(C)C1=NSC(O)=C1 | COC(C)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 159.21 | 39.2028 | 1.5561 | 4 | 1 | 19 | 42.35 |
OC1(CCNS1(=O)=O)C=C | C=CC1(O)CCNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CS(=O)(=O)C#CC(=O)CO | CS(=O)(=O)C#CC(=O)CO | true | CCC(C)CCC(C)(C)C | 162.166 | 34.7126 | -1.4467 | 4 | 1 | 16 | 71.44 | |
CNC1=CSC(C)=C1OC | CNc1csc(C)c1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.238 | 45.1547 | 2.10682 | 3 | 1 | 21 | 21.26 |
CCOS(=O)(=O)C1CNC1 | CCOS(=O)(=O)C1CNC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
C#CC1OC1C1=NSC=N1 | C#CC1OC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CO2)ns1 | 152.178 | 36.356 | 0.6112 | 4 | 0 | 14 | 38.31 |
OC1C(O)C1C1=CSN=C1 | OC1C(O)C1c1cnsc1 | false | CC1C(C)C1C1CCCC1 | c1nscc1C1CC1 | 157.194 | 36.8686 | -0.0379 | 4 | 2 | 17 | 53.35 |
CCC1=C(C=CS1)C(C)=C | C=C(C)c1ccsc1CC | false | CCC1CCCC1C(C)C | c1ccsc1 | 152.262 | 48.405 | 3.3436 | 1 | 0 | 22 | 0 |
CNC1=CS(=O)(=O)N(C)C1 | CNC1=CS(=O)(=O)N(C)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCN1 | 162.214 | 38.6925 | -0.6776 | 3 | 1 | 20 | 49.41 |
CC1=CCC(=C)S(=O)(=O)C1 | C=C1CC=C(C)CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1CC=CCS1(=O)=O | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
NC1CCC2=CSN=C2C1 | NC1CCc2csnc2C1 | false | CC1CCC2CCCC2C1 | c1snc2c1CCCC2 | 154.238 | 42.1144 | 0.9591 | 3 | 1 | 20 | 38.91 |
S1C=CC(=C1)C1=NN=CS1 | c1cc(-c2nncs2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2nncs2)cs1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
CC1=COC2C1NS2(=O)=O | CC1=COC2C1NS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)NC2C=COC21 | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 55.4 |
CNC(C)C1=CSC(=N)N1 | CNC(C)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 41.9991 | 0.83607 | 3 | 3 | 21 | 51.67 |
NCC1CN2SC=CC2=N1 | NCC1CN2SC=CC2=N1 | true | CCC1CC2CCCC2C1 | C1=CC2=NCCN2S1 | 155.226 | 43.7144 | 0.2033 | 4 | 1 | 19 | 41.62 |
ClC1=C(NC=C1C#C)C=C | C#Cc1c[nH]c(C=C)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 151.596 | 43.8287 | 2.2924 | 0 | 1 | 16 | 15.79 |
CC1=C2C(NS2(=O)=O)=CO1 | Cc1occ2c1S(=O)(=O)N2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Nc2cocc21 | 159.166 | 34.2535 | 0.70222 | 3 | 1 | 15 | 59.31 |
CC1=CSC=C1C1CC1N | Cc1cscc1C1CC1N | false | CC1CCCC1C1CC1C | c1cc(C2CC2)cs1 | 153.25 | 44.3894 | 1.87112 | 2 | 1 | 21 | 26.02 |
CC1N(C=C)C(=S)NC1=O | C=CN1C(=S)NC(=O)C1C | false | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 156.21 | 42.2387 | 0.2351 | 2 | 1 | 18 | 32.34 |
CC(C(C)=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)C(=C)C | false | CCC(C)(C)C(C)C(C)C | 158.222 | 42.0288 | 0.9565 | 2 | 0 | 20 | 34.14 | |
ON=C1CC2=C(N1)SC=N2 | ON=C1Cc2ncsc2N1 | false | CCC1CC2CCCC2C1 | N=C1Cc2ncsc2N1 | 155.182 | 38.6622 | 0.8988 | 4 | 2 | 15 | 57.51 |
C=C1CC=CCCS1(=O)=O | C=C1CC=CCCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CC=CCCS1(=O)=O | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
NN(C(N)=S)C(=C)CC=C | C=CCC(=C)N(N)C(N)=S | false | CCCC(C)C(C)C(C)C | 157.242 | 46.7658 | 0.4955 | 2 | 2 | 21 | 55.28 | |
CC1=C(NCC=C)N=CS1 | C=CCNc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 154.238 | 45.5377 | 2.04942 | 3 | 1 | 20 | 24.92 |
CC=CC#CC1=CC=CS1 | CC=CC#Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 148.23 | 46.011 | 2.6757 | 1 | 0 | 18 | 0 |
OC1=C(C=NS1)C1CCC1 | Oc1sncc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1nscc1C1CCC1 | 155.222 | 40.3708 | 2.1162 | 3 | 1 | 19 | 33.12 |
CCN1C(C)=CSC1=NO | CCn1c(C)csc1=NO | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 158.226 | 40.0695 | 1.16782 | 4 | 1 | 20 | 37.52 |
ClC1=COC(C=C)=NC1=O | C=Cc1nc(=O)c(Cl)co1 | false | CCC1CCC(C)C(C)C1 | O=c1ccocn1 | 157.556 | 37.874 | 1.3312 | 3 | 0 | 14 | 43.1 |
CCCC1=CSC(C)=C1O | CCCc1csc(C)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.25 | 44.7158 | 2.71462 | 2 | 1 | 22 | 20.23 |
OCC1=C(Cl)C=CN1C=C | C=Cn1ccc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 157.6 | 41.7518 | 1.7343 | 2 | 1 | 18 | 25.16 |
O=CC1CC1C1=CN=CS1 | O=CC1CC1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(C2CC2)s1 | 153.206 | 39.026 | 1.4455 | 3 | 0 | 17 | 29.96 |
CC(N)CC(O)S(N)(=O)=O | CC(N)CC(O)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 168.218 | 37.3804 | -1.6694 | 4 | 3 | 22 | 106.41 | |
CCS(=O)(=O)C(=C)C#CC | C=C(C#CC)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
CS(=O)(=O)C1C2CCC1O2 | CS(=O)(=O)C1C2CCC1O2 | true | CC(C)(C)C1C2CCC1C2 | C1CC2CC1O2 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 43.37 |
CN(C)S(=O)(=O)C(=C)CO | C=C(CO)S(=O)(=O)N(C)C | false | CCC(C)C(C)(C)C(C)C | 165.214 | 38.8326 | -0.6162 | 3 | 1 | 21 | 57.61 | |
NC1=C(Cl)C=CC(O)=C1O | Nc1c(Cl)ccc(O)c1O | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 159.572 | 39.194 | 1.3334 | 3 | 3 | 16 | 66.48 |
CC1=C2SC(=O)NN2C=C1 | Cc1ccn2[nH]c(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]n2cccc2s1 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
O=CC1CCCS(=O)(=O)N1 | O=CC1CCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCN1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
CN(C)C1=C(Cl)C=C(N)N1 | CN(C)c1[nH]c(N)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 159.62 | 44.5421 | 1.3163 | 2 | 2 | 20 | 45.05 |
CC(CCO)C1=CSC=C1 | CC(CCO)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.25 | 44.4368 | 2.234 | 2 | 1 | 22 | 20.23 |
CC(N1CC1)C1=NSC=N1 | CC(c1ncsn1)N1CC1 | false | CC(C1CCCC1)C1CC1 | c1nc(CN2CC2)ns1 | 155.226 | 39.897 | 0.9147 | 4 | 0 | 19 | 28.79 |
N=C1SC=CN1OC1CC1 | N=c1sccn1OC1CC1 | false | CC1CCCC1CC1CC1 | N=c1sccn1OC1CC1 | 156.21 | 37.7657 | 0.62007 | 4 | 1 | 18 | 38.01 |
NN1CC2(CC2)OS1(=O)=O | NN1CC2(CC2)OS1(=O)=O | true | CC1CC2(CC2)CC1(C)C | O=S1(=O)NCC2(CC2)O1 | 164.186 | 32.8632 | -1.0303 | 4 | 1 | 18 | 72.63 |
CC#CC1=CC(C=C)=NS1 | C=Cc1cc(C#CC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
C1COC2=NSN=C2CN1 | C1COc2nsnc2CN1 | false | C1CCC2CCCC2CC1 | C1COc2nsnc2CN1 | 157.198 | 37.1107 | 0.0201 | 5 | 1 | 17 | 47.04 |
OS(=O)(=O)C(=C)CCC#N | C=C(CCC#N)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 161.182 | 35.5356 | 0.69168 | 3 | 1 | 17 | 78.16 | |
CN(C(C=C)C=C)C(N)=S | C=CC(C=C)N(C)C(N)=S | false | CCC(CC)C(C)C(C)C | 156.254 | 48.7304 | 0.9024 | 1 | 1 | 22 | 29.26 | |
CCC1=C(CO)SC(N)=C1 | CCc1cc(N)sc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 157.238 | 44.0322 | 1.385 | 3 | 2 | 21 | 46.25 |
CC#CC1=CN(N)C(=N)S1 | CC#Cc1cn(N)c(=N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 153.21 | 40.8661 | 0.11427 | 4 | 2 | 17 | 54.8 |
ClC1=CC=C2OC=NC2=C1 | Clc1ccc2ocnc2c1 | false | CC1CCC2CCCC2C1 | c1ccc2ocnc2c1 | 153.568 | 39.019 | 2.4812 | 2 | 0 | 14 | 26.03 |
CCOCC1=CC(=O)SN1 | CCOCc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 159.21 | 40.2697 | 0.9729 | 3 | 1 | 19 | 42.09 |
CC(C)(C#C)N(N)C(N)=S | C#CC(C)(C)N(N)C(N)=S | false | CCC(C)(C)C(C)C(C)C | 157.242 | 45.7238 | -0.1825 | 2 | 2 | 21 | 55.28 | |
OC(=O)C1=CC=C(Cl)C=C1 | O=C(O)c1ccc(Cl)cc1 | false | CC1CCC(C(C)C)CC1 | c1ccccc1 | 156.568 | 38.4113 | 2.0382 | 1 | 1 | 15 | 37.3 |
CC1CC1NCS(O)(=O)=O | CC1CC1NCS(=O)(=O)O | false | CC1CC1CCC(C)(C)C | C1CC1 | 165.214 | 37.1203 | -0.1703 | 3 | 2 | 21 | 66.4 |
CC(=N)NC1=CC(O)=CS1 | CC(=N)Nc1cc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.21 | 43.0072 | 1.86277 | 3 | 3 | 18 | 56.11 |
CNS(=O)(=O)C=C(C)OC | CNS(=O)(=O)C=C(C)OC | true | CCC(C)CC(C)(C)CC | 165.214 | 38.7455 | 0.0433 | 3 | 1 | 21 | 55.4 | |
CC1=C(N)C(CCN)=NS1 | Cc1snc(CCN)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.242 | 44.0218 | 0.53492 | 4 | 2 | 21 | 64.93 |
ONC1=NSC=C1[N+]([O-])=O | O=[N+]([O-])c1csnc1NO | false | CCC1CCCC1C(C)C | c1cnsc1 | 161.142 | 34.1776 | 0.8524 | 6 | 2 | 13 | 88.29 |
CCC(=N)N(N)S(C)(=O)=O | CCC(=N)N(N)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.218 | 38.8879 | -0.49103 | 4 | 2 | 21 | 87.25 | |
O=S1(=O)CCC2=C1ON=N2 | O=S1(=O)CCc2nnoc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2nnoc21 | 160.154 | 30.0548 | -0.6006 | 5 | 0 | 14 | 73.06 |
CC1C=NNC1S(C)(=O)=O | CC1C=NNC1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NNCC1 | 162.214 | 39.4235 | -0.4178 | 4 | 1 | 20 | 58.53 |
CC(=C)OCC1=CC=NS1 | C=C(C)OCc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.222 | 41.717 | 2.1933 | 3 | 0 | 19 | 22.12 |
NCC(N)C1=CSC(=O)N1 | NCC(N)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 159.214 | 40.9225 | -0.6051 | 4 | 3 | 19 | 84.9 |
C=CCC1C=NNS1(=O)=O | C=CCC1C=NNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=NN1 | 160.198 | 39.1495 | -0.1501 | 3 | 1 | 18 | 58.53 |
ClC1=COC2=C1CNC=N2 | Clc1coc2c1CNC=N2 | false | CC1CCC2CCCCC12 | C1=Nc2occc2CN1 | 156.572 | 38.7097 | 1.696 | 3 | 1 | 15 | 37.53 |
CC1=CC2=C(S1)C(N)CO2 | Cc1cc2c(s1)C(N)CO2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCO2 | 155.222 | 41.4794 | 1.44872 | 3 | 1 | 19 | 35.25 |
C=CC1C2C3CN3C(=S)N12 | C=CC1C2C3CN3C(=S)N12 | true | CCC1C2C(C)C3CC3C12 | S=C1N2CC2C2CN12 | 152.222 | 42.704 | 0.2079 | 1 | 0 | 18 | 6.02 |
CC#CC(=O)S(=O)(=O)C=O | CC#CC(=O)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 160.15 | 34.1273 | -0.8587 | 4 | 0 | 14 | 68.28 | |
O1C=C(N=N1)C1=CN=CS1 | c1ncc(-c2conn2)s1 | false | C1CCC(C2CCCC2)C1 | c1ncc(-c2conn2)s1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CC1(NC2=NSN=C12)C#C | C#CC1(C)Nc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Nc2nsnc21 | 151.194 | 39.7167 | 0.812 | 4 | 1 | 15 | 37.81 |
C=COC1=CS(=O)(=O)NC1 | C=COC1=CS(=O)(=O)NC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
CNC1=NC(CC=C)=CS1 | C=CCc1csc(NC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.238 | 45.5617 | 1.9133 | 3 | 1 | 20 | 24.92 |
C=CN1CC=NOS1(=O)=O | C=CN1CC=NOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCC=NO1 | 162.17 | 35.3998 | -0.3073 | 4 | 0 | 16 | 58.97 |
CCN(C=N)S(=O)(=O)C#C | C#CS(=O)(=O)N(C=N)CC | false | CCC(CC)C(C)(C)CC | 160.198 | 38.9165 | -0.16413 | 3 | 1 | 18 | 61.23 | |
CC1OC2CC2(O)S1(=O)=O | CC1OC2CC2(O)S1(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)COC2CC21 | 164.182 | 32.8216 | -0.7617 | 4 | 1 | 18 | 63.6 |
OCC1C2CC(O2)S1(=O)=O | O=S1(=O)C2CC(O2)C1CO | false | CCC1C2CC(C2)C1(C)C | O=S1(=O)CC2CC1O2 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
NC1C2NC3=CSC=C3C12 | NC1C2Nc3cscc3C12 | false | CC1C2CC3CCCC3C12 | c1scc2c1NC1CC21 | 152.222 | 42.4461 | 0.9667 | 3 | 2 | 18 | 38.05 |
NCC1COC2=C1C=CS2 | NCC1COc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCC2 | 155.222 | 41.6094 | 1.1828 | 3 | 1 | 19 | 35.25 |
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