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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(O)C(=NS1)C1CO1 | Cc1snc(C2CO2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)ns1 | 157.194 | 37.2088 | 1.22842 | 4 | 1 | 17 | 45.65 |
NC(=S)NC1C=CCC=C1 | NC(=S)NC1C=CCC=C1 | true | CC(C)CC1CCCCC1 | C1=CCC=CC1 | 154.238 | 46.6061 | 0.7043 | 1 | 2 | 20 | 38.05 |
CN1CC1C1=CSC(N)=C1 | CN1CC1c1csc(N)c1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CN2)cs1 | 154.238 | 44.1024 | 1.3168 | 3 | 1 | 20 | 29.03 |
C=C1NC(=N)COS1(=O)=O | C=C1NC(=N)COS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | C=C1NC(=N)COS1(=O)=O | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CC1=CN2C=C(C)N=C2S1 | Cc1cn2cc(C)sc2n1 | false | CC1CC2CC(C)CC2C1 | c1cn2ccsc2n1 | 152.222 | 42.543 | 2.01264 | 3 | 0 | 18 | 17.3 |
OS(=O)(=O)C1COCC1=C | C=C1COCC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C=C1CCOC1 | 164.182 | 35.2956 | -0.1708 | 3 | 1 | 18 | 63.6 |
CC1=C2C=C(N)SC2=NS1 | Cc1snc2sc(N)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2csnc2s1 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
CC=NNC1=NOC=C1Cl | CC=NNc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 159.576 | 39.3017 | 1.7456 | 4 | 1 | 16 | 50.42 |
CN=C1NC(C=C)=C(C)S1 | C=Cc1[nH]c(=NC)sc1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 154.238 | 44.9847 | 1.55812 | 2 | 1 | 20 | 28.15 |
CN(C)N(CCO)C(N)=S | CN(C)N(CCO)C(N)=S | true | CCCC(C(C)C)C(C)C | 163.246 | 44.2642 | -0.9991 | 3 | 2 | 23 | 52.73 | |
CC1OC2=CN=CC(Cl)=C12 | CC1Oc2cncc(Cl)c21 | false | CC1CCCC2CC(C)C12 | c1cc2c(cn1)OC2 | 155.584 | 38.29 | 2.1884 | 2 | 0 | 16 | 22.12 |
O=C1OC2CC1CS2(=O)=O | O=C1OC2CC1CS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=C1OC2CC1CS2(=O)=O | 162.166 | 31.7738 | -0.696 | 4 | 0 | 16 | 60.44 |
CNC1=C(SC=N1)C(C)C | CNc1ncsc1C(C)C | false | CCC1CCCC1C(C)C | c1cscn1 | 156.254 | 45.7497 | 2.3082 | 3 | 1 | 22 | 24.92 |
CC1OCS(=O)(=O)C(C)=C1 | CC1=CC(C)OCS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CCOC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1CCC2=C1C(O)=CS2 | CC1CCc2scc(O)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c(s1)CCC2 | 154.234 | 42.7198 | 2.5034 | 2 | 1 | 20 | 20.23 |
NC1=NC=C(S1)C(=C)C#C | C#CC(=C)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 150.206 | 44.3934 | 1.3717 | 3 | 1 | 16 | 38.91 |
NC1=C(N)C(C=C)=C(O)S1 | C=Cc1c(O)sc(N)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 156.21 | 44.8996 | 1.2611 | 4 | 3 | 18 | 72.27 |
CNN=C(C)S(=O)(=O)C=O | CNN=C(C)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 164.186 | 37.839 | -0.8558 | 5 | 1 | 18 | 75.6 | |
CC1NC1C1CS(=O)(=O)C1 | CC1NC1C1CS(=O)(=O)C1 | true | CC1CC1C1CC(C)(C)C1 | O=S1(=O)CC(C2CN2)C1 | 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 56.08 |
CC1=C(CN)C(Cl)=CN1O | Cc1c(CN)c(Cl)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 39.2549 | 1.14592 | 3 | 2 | 19 | 51.18 |
C=CN1C(=N)C(=O)NC1=S | C=CN1C(=N)C(=O)NC1=S | true | CCC1C(C)CC(C)C1C | N=C1NC(=S)NC1=O | 155.182 | 40.5034 | -0.17613 | 3 | 2 | 15 | 56.19 |
CC(N)C(N)CS(O)(=O)=O | CC(N)C(N)CS(=O)(=O)O | false | CC(C)C(C)CC(C)(C)C | 168.218 | 38.0404 | -1.4513 | 4 | 3 | 22 | 106.41 | |
O=S1(=O)CC(=CN1)C1CO1 | O=S1(=O)CC(C2CO2)=CN1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CO2)=CN1 | 161.182 | 34.7455 | -0.7979 | 3 | 1 | 17 | 58.7 |
C=C1CCNC(=S)NNC1 | C=C1CCNC(=S)NNC1 | true | CC1CCCC(C)CCC1 | C=C1CCNC(=S)NNC1 | 157.242 | 45.4961 | -0.085 | 2 | 3 | 21 | 36.09 |
O=C1SC=C2NCCNN12 | O=c1scc2n1NCCN2 | false | CC1CCC2CCCCC12 | O=c1scc2n1NCCN2 | 157.198 | 41.2964 | -0.1212 | 5 | 2 | 17 | 46.06 |
CC(CN)C1=CC(N)=CS1 | CC(CN)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.254 | 46.2008 | 1.3925 | 3 | 2 | 22 | 52.04 |
NCC(=C)C1=CC(Cl)=CN1 | C=C(CN)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 156.616 | 43.8911 | 1.64 | 1 | 2 | 19 | 41.81 |
NS(=O)(=O)N(CC=O)C=C | C=CN(CC=O)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.186 | 36.0742 | -1.1657 | 3 | 1 | 18 | 80.47 | |
CC1(CC1)S(=O)(=O)NC=C | C=CNS(=O)(=O)C1(C)CC1 | false | CCCC(C)(C)C1(C)CC1 | C1CC1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CNC(=S)NCC1CC1C | CNC(=S)NCC1CC1C | true | CCC(C)CCC1CC1C | C1CC1 | 158.27 | 46.9314 | 0.7363 | 1 | 2 | 24 | 24.06 |
NC=C1NS(=O)(=O)CC1=O | NC=C1NS(=O)(=O)CC1=O | true | CCC1CC(C)(C)CC1C | C=C1NS(=O)(=O)CC1=O | 162.17 | 34.1999 | -1.7114 | 4 | 2 | 16 | 89.26 |
CCCNCC1=NSN=C1 | CCCNCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 157.242 | 41.9067 | 1.0377 | 4 | 1 | 21 | 37.81 |
CC=CC=CNC(=S)NN | CC=CC=CNC(=S)NN | true | CCCCCCC(C)CC | 157.242 | 47.0108 | 0.414 | 2 | 3 | 21 | 50.08 | |
CCC=C(C)NC(=S)NN | CCC=C(C)NC(=S)NN | true | CCCC(C)CC(C)CC | 159.258 | 47.1048 | 0.638 | 2 | 3 | 23 | 50.08 | |
NCC1=CCC2=NSC=C12 | NCC1=CCc2nscc21 | false | CCC1CCC2CCCC12 | C1=Cc2csnc2C1 | 152.222 | 42.8494 | 1.0413 | 3 | 1 | 18 | 38.91 |
CN1C2CC(C2)CS1(=O)=O | CN1C2CC(C2)CS1(=O)=O | true | CC1C2CC(C2)CC1(C)C | O=S1(=O)CC2CC(C2)N1 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.38 |
COS(=O)(=O)CC(C)C#C | C#CC(C)CS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 162.21 | 38.7928 | 0.2319 | 3 | 0 | 20 | 43.37 | |
OC1=CSC=C1C(=C)C=C | C=CC(=C)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 152.218 | 45.2148 | 2.6529 | 2 | 1 | 18 | 20.23 |
O=CNC1=CC=CS1(=O)=O | O=CNC1=CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CC=C1 | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
C=CC=CNS(=O)(=O)C#C | C#CS(=O)(=O)NC=CC=C | false | CCCCCC(C)(C)CC | 157.194 | 40.2255 | 0.1962 | 2 | 1 | 17 | 46.17 | |
CC12CC1S(=O)(=O)C=CO2 | CC12CC1S(=O)(=O)C=CO2 | true | CC1(C)CCCC2(C)CC12 | O=S1(=O)C=COC2CC21 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
CN=C(C)NC1=CN=CS1 | CN=C(C)Nc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.226 | 44.7697 | 1.6032 | 3 | 1 | 19 | 37.28 |
NS(=O)(=O)CCC=NN=C | C=NN=CCCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 163.202 | 40.6322 | -0.6486 | 4 | 1 | 19 | 84.88 | |
NN(CC=CC#C)C(N)=S | C#CC=CCN(N)C(N)=S | false | CCCCCC(C)C(C)C | 155.226 | 45.6518 | -0.4049 | 2 | 2 | 19 | 55.28 | |
CC1C2C=COC2S1(=O)=O | CC1C2C=COC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2C=COC21 | 160.194 | 35.8848 | 0.2895 | 3 | 0 | 18 | 43.37 |
NC1=CSN=C1OCC#C | C#CCOc1nscc1N | false | CCCCC1CCCC1C | c1cnsc1 | 154.194 | 40.8544 | 0.7373 | 4 | 1 | 16 | 48.14 |
O1N=CN=C1C1=CC=NS1 | c1cc(-c2ncno2)sn1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ncno2)sn1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
N#CC1=CC2=C(S1)C=CC2 | N#Cc1cc2c(s1)C=CC2 | false | CCC1CC2CCCC2C1 | C1=Cc2sccc2C1 | 147.202 | 41.772 | 2.18908 | 2 | 0 | 15 | 23.79 |
OCC1OCC2=C1C=NS2 | OCC1OCc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1COC2 | 157.194 | 36.7298 | 0.7067 | 4 | 1 | 17 | 42.35 |
CNC1CS(=O)(=O)C1C#C | C#CC1C(NC)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 159.21 | 39.2555 | -0.9954 | 3 | 1 | 19 | 46.17 |
N=CN1CS(=O)(=O)OC=C1 | N=CN1C=COS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CNC=CO1 | 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
NC(=S)NC(=CC#C)C#C | C#CC=C(C#C)NC(N)=S | false | CCCC(CC)CC(C)C | 150.206 | 45.6701 | -0.0301 | 1 | 2 | 16 | 38.05 | |
OCC#CC1=NC=C(O)S1 | OCC#Cc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.178 | 37.7426 | 0.1925 | 4 | 2 | 15 | 53.35 |
CC=C(C)CC1=NC=CS1 | CC=C(C)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
CN=C1N(O)CCS1(=O)=O | CN=C1N(O)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1NCCS1(=O)=O | 164.186 | 35.6383 | -0.9082 | 4 | 1 | 18 | 69.97 |
NS(=O)(=O)CC(=O)C1CN1 | NS(=O)(=O)CC(=O)C1CN1 | true | CC(CC(C)(C)C)C1CC1 | C1CN1 | 164.186 | 34.7719 | -2.1842 | 4 | 2 | 18 | 99.17 |
O=CC1=C(C#C)C(=O)NS1 | C#Cc1c(C=O)s[nH]c1=O | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 153.162 | 38.2622 | 0.2302 | 3 | 1 | 13 | 49.93 |
OC1(CC1)S(=O)(=O)CC=O | O=CCS(=O)(=O)C1(O)CC1 | false | CCCC(C)(C)C1(C)CC1 | C1CC1 | 164.182 | 34.0346 | -0.9175 | 4 | 1 | 18 | 71.44 |
OCCCC1=NSC=C1O | OCCCc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 159.21 | 39.1856 | 0.7736 | 4 | 2 | 19 | 53.35 |
CC(=N)NC(=S)NCC#C | C#CCNC(=S)NC(C)=N | false | CCCCC(C)CC(C)C | 155.226 | 45.9701 | 0.08087 | 2 | 3 | 19 | 47.91 | |
CC1(O)CCCS(=O)(=O)C1 | CC1(O)CCCS(=O)(=O)C1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCCCC1 | 164.226 | 38.5116 | -0.054 | 3 | 1 | 22 | 54.37 |
CN(CC=C)S(=O)(=O)C=C | C=CCN(C)S(=O)(=O)C=C | false | CCCC(C)C(C)(C)CC | 161.226 | 41.9438 | 0.5775 | 2 | 0 | 21 | 37.38 | |
CCC1=CCC(C)S1(=O)=O | CCC1=CCC(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
NS(=O)(=O)C(NC=N)C#C | C#CC(NC=N)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.186 | 37.6476 | -1.56913 | 3 | 3 | 17 | 96.04 | |
ClC1=C(C=COC1=O)C#C | C#Cc1ccoc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cccco1 | 154.552 | 37.923 | 1.2745 | 2 | 0 | 13 | 30.21 |
NC1C2CNS(=O)(=O)OC12 | NC1C2CNS(=O)(=O)OC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)NCC2CC2O1 | 164.186 | 33.2609 | -1.8233 | 4 | 2 | 18 | 81.42 |
C1C2ON=C3N=CSN3C12 | C1=NC2=NOC3CC3N2S1 | false | C1CC2CCC3CC3C2C1 | C1=NC2=NOC3CC3N2S1 | 155.182 | 38.635 | 0.4206 | 5 | 0 | 15 | 37.19 |
CC1CNC(=S)N(N)C1=C | C=C1C(C)CNC(=S)N1N | false | CC1CCC(C)C(C)C1C | C=C1CCNC(=S)N1 | 157.242 | 44.9311 | 0.2 | 2 | 2 | 21 | 41.29 |
S=C1NNCCCC2CN12 | S=C1NNCCCC2CN12 | true | CC1CCCCCC2CC12 | S=C1NNCCCC2CN12 | 157.242 | 43.4644 | -0.1565 | 2 | 2 | 21 | 27.07 |
CC1OS(=O)(=O)CC1C=O | CC1OS(=O)(=O)CC1C=O | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 164.182 | 33.8878 | -0.45 | 4 | 0 | 18 | 60.44 |
CC1=C(N)C(CC=C)=NS1 | C=CCc1nsc(C)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 154.238 | 45.1644 | 1.76222 | 3 | 1 | 20 | 38.91 |
O=S1(=O)COC=CC2CN12 | O=S1(=O)COC=CC2CN21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)COC=CC2CN21 | 161.182 | 34.5058 | -0.4982 | 3 | 0 | 17 | 46.38 |
CC(C)(N1CC1)S(C)(=O)=O | CC(C)(N1CC1)S(C)(=O)=O | true | CC(C)(C)C(C)(C)C1CC1 | C1CN1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.15 |
CCCNS(=O)(=O)NCC | CCCNS(=O)(=O)NCC | true | CCCCC(C)(C)CCC | 166.246 | 40.8902 | -0.1597 | 2 | 2 | 24 | 58.2 | |
ClC1=CSC(N2CC2)=C1Cl | Clc1csc(N2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1csc(N2CC2)c1 | 194.086 | 46.552 | 2.8749 | 2 | 0 | 15 | 3.01 |
OCC1=CSC(C=NO)=C1 | OCc1csc(C=NO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.194 | 39.6223 | 1.0485 | 4 | 2 | 17 | 52.82 |
CC1=CN2SN=C(C)C2=N1 | Cc1cn2snc(C)c2n1 | false | CC1CC2CCC(C)C2C1 | c1cn2sncc2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
CC1=C2N=CSC2=NN1O | Cc1c2ncsc2nn1O | false | CC1CC2CCCC2C1C | c1nc2c[nH]nc2s1 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
NS(=O)(=O)CC1=CC=CO1 | NS(=O)(=O)Cc1ccco1 | false | CC(C)(C)CC1CCCC1 | c1ccoc1 | 161.182 | 35.5192 | 0.0681 | 3 | 1 | 17 | 73.3 |
O=C1NC2=NSC=C2C=N1 | O=c1ncc2csnc2[nH]1 | false | CC1CCC2CCCC2C1 | O=c1ncc2csnc2[nH]1 | 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
ClC1=CNC=C1C1CNC1 | Clc1c[nH]cc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CNC2)c[nH]1 | 156.616 | 41.4134 | 1.3549 | 1 | 2 | 19 | 27.82 |
CC1C=CC2=NC(=O)SN12 | CC1C=Cc2nc(=O)sn21 | false | CC1CC2CCC(C)C2C1 | O=c1nc2n(s1)CC=C2 | 154.194 | 40.119 | 0.8926 | 4 | 0 | 16 | 34.89 |
NC1=CN=CC(Cl)=C1CO | Nc1cncc(Cl)c1CO | false | CCC1C(C)CCCC1C | c1ccncc1 | 158.588 | 39.5822 | 0.8095 | 3 | 2 | 17 | 59.14 |
CS(=O)(=O)C(=C)NC(N)=N | C=C(NC(=N)N)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 163.202 | 39.0336 | -1.01473 | 3 | 3 | 19 | 96.04 | |
C=CC12CC(C1)OS2(=O)=O | C=CC12CC(C1)OS2(=O)=O | true | CCC12CC(CC1(C)C)C2 | O=S1(=O)OC2CC1C2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
NC(=S)N1CCC1CC#C | C#CCC1CCN1C(N)=S | false | CCCC1CCC1C(C)C | C1CNC1 | 154.238 | 45.3464 | 0.3276 | 1 | 1 | 20 | 29.26 |
CNCCS(=O)(=O)CC=O | CNCCS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 165.214 | 38.6445 | -1.1805 | 4 | 1 | 21 | 63.24 | |
CCS(=O)(=O)N1CC(N)C1 | CCS(=O)(=O)N1CC(N)C1 | true | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.4 |
N=CNC1=CC=CS1(=O)=O | N=CNC1=CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CC=C1 | 158.182 | 38.0622 | -0.03343 | 3 | 2 | 16 | 70.02 |
CC=CC(C)NC(=S)NO | CC=CC(C)NC(=S)NO | true | CCCC(C)CC(C)CC | 160.242 | 44.9319 | 0.8043 | 2 | 3 | 22 | 44.29 | |
CC(C)NC(C)S(O)(=O)=O | CC(C)NC(C)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 167.23 | 39.2823 | 0.2182 | 3 | 2 | 23 | 66.4 | |
ClC1=CN2CC(C#C)C2=C1 | C#CC1Cn2cc(Cl)cc21 | false | CCC1CC2CC(C)CC12 | c1cc2n(c1)CC2 | 151.596 | 41.016 | 1.8719 | 1 | 0 | 16 | 4.93 |
C1C2OCC3=CSC=C3C12 | c1scc2c1COC1CC21 | false | C1CC2CCC3CC3C2C1 | c1scc2c1COC1CC21 | 152.218 | 40.254 | 2.1342 | 2 | 0 | 18 | 9.23 |
CCOCC1=NC=C(C)S1 | CCOCc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.238 | 42.181 | 1.98802 | 3 | 0 | 21 | 22.12 |
O=C(CC1=CSN=C1)C#N | N#CC(=O)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 152.178 | 36.438 | 0.77828 | 4 | 0 | 14 | 53.75 |
C=C1C=CC2C1CS2(=O)=O | C=C1C=CC2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | C=C1C=CC2C1CS2(=O)=O | 156.206 | 39.3448 | 0.5256 | 2 | 0 | 18 | 34.14 |
CC(O)C(C)NS(N)(=O)=O | CC(O)C(C)NS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 168.218 | 37.3857 | -1.4512 | 3 | 3 | 22 | 92.42 | |
OC(=O)C1=CCS(=O)(=O)C1 | O=C(O)C1=CCS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 162.166 | 34.3726 | -0.5742 | 3 | 1 | 16 | 71.44 |
CC1=CSC=C1NC(N)=O | Cc1cscc1NC(N)=O | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.21 | 42.2621 | 1.54712 | 2 | 2 | 18 | 55.12 |
COC(=C)CC1=NSN=C1 | C=C(Cc1cnsn1)OC | false | CCC(C)CC1CCCC1 | c1cnsn1 | 156.21 | 39.762 | 1.2407 | 4 | 0 | 18 | 35.01 |
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