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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(C)(N)C1=CSC=N1 | CCC(C)(N)c1cscn1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 156.254 | 43.9444 | 1.727 | 3 | 1 | 22 | 38.91 |
N#CC1=CC2=C(O1)N=CS2 | N#Cc1cc2scnc2o1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2o1 | 150.162 | 36.601 | 1.76098 | 4 | 0 | 12 | 49.82 |
CC1=C(OC(=O)S1)C1CC1 | Cc1sc(=O)oc1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1oc(C2CC2)cs1 | 156.206 | 39.567 | 1.88712 | 3 | 0 | 18 | 30.21 |
CNC(=S)NCCN1CC1 | CNC(=S)NCCN1CC1 | true | CCC(C)CCCC1CC1 | C1CN1 | 159.258 | 46.1004 | -0.6041 | 2 | 2 | 23 | 27.07 |
OC1=CC(Cl)=C(CC#C)O1 | C#CCc1oc(O)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 156.568 | 37.9198 | 1.8143 | 2 | 1 | 15 | 33.37 |
CN(C)S(=O)(=O)C1CCN1 | CN(C)S(=O)(=O)C1CCN1 | true | CC(C)C(C)(C)C1CCC1 | C1CNC1 | 164.23 | 39.0145 | -0.8028 | 3 | 1 | 22 | 49.41 |
CC12N=CNC1CS2(=O)=O | CC12N=CNC1CS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)CC2NC=NC21 | 160.198 | 37.6075 | -0.8689 | 4 | 1 | 18 | 58.53 |
NC(=N)C1=NSC(CO)=C1 | N=C(N)c1cc(CO)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.198 | 39.0529 | -0.08053 | 4 | 3 | 17 | 82.99 |
CC(C)(O)CC1=NSC=N1 | CC(C)(O)Cc1ncsn1 | false | CC(C)(C)CC1CCCC1 | c1ncsn1 | 158.226 | 39.9108 | 0.8515 | 4 | 1 | 20 | 46.01 |
C=CC1=C(SN=C1)C1CN1 | C=Cc1cnsc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)sn1 | 152.222 | 42.9487 | 1.4304 | 3 | 1 | 18 | 34.83 |
CC1=CC(O)CS(=O)(=O)C1 | CC1=CC(O)CS(=O)(=O)C1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CC=CCC1 | 162.21 | 38.4176 | -0.278 | 3 | 1 | 20 | 54.37 |
CCC1(CCN1)S(N)(=O)=O | CCC1(S(N)(=O)=O)CCN1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 164.23 | 38.7489 | -0.6255 | 3 | 2 | 22 | 72.19 |
CNC1=CSC(=O)N1C=N | CNc1csc(=O)n1C=N | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 157.198 | 42.3074 | 0.40667 | 5 | 2 | 17 | 57.88 |
CC#CC1=CC(=N)N(C)S1 | CC#Cc1cc(=N)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 152.222 | 41.6967 | 0.93747 | 3 | 1 | 18 | 28.78 |
NC1=C(SN=C1C=C)C#C | C#Cc1snc(C=C)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 150.206 | 44.5524 | 1.3496 | 3 | 1 | 16 | 38.91 |
OCCC1=C2CCC2=NS1 | OCCc1snc2c1CC2 | false | CCCC1CCC2CCC12 | c1snc2c1CC2 | 155.222 | 40.3118 | 0.7765 | 3 | 1 | 19 | 33.12 |
CC1=CC2CC1(C)S2(=O)=O | CC1=CC2CC1(C)S2(=O)=O | true | CC1CC2CC1(C)C2(C)C | O=S1(=O)C2C=CC1C2 | 158.222 | 39.4868 | 0.8921 | 2 | 0 | 20 | 34.14 |
ClC1=COC=C1COC=C | C=COCc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 158.584 | 38.704 | 2.5931 | 2 | 0 | 17 | 22.37 |
CNC(CS(O)(=O)=O)C#C | C#CC(CS(=O)(=O)O)NC | false | CCC(CC)CC(C)(C)C | 163.198 | 38.0963 | -0.9046 | 3 | 2 | 19 | 66.4 | |
NC1CNCCNS1(=O)=O | NC1CNCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCNCCN1 | 165.218 | 37.7676 | -2.2062 | 4 | 3 | 21 | 84.22 |
N=C1SC=C2NCCON12 | N=c1scc2n1OCCN2 | false | CC1CCC2CCCCC12 | N=c1scc2n1OCCN2 | 157.198 | 38.1004 | -0.11683 | 5 | 2 | 17 | 50.04 |
S1C=CC(=C1)C1=CC=CS1 | c1csc(-c2ccsc2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2ccsc2)c1 | 166.27 | 47.632 | 3.4766 | 2 | 0 | 16 | 0 |
C=NN1CC=CS(=O)(=O)C1 | C=NN1CC=CS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNC1 | 160.198 | 39.1818 | -0.1964 | 4 | 0 | 18 | 49.74 |
CNN1C(C)C=CS1(=O)=O | CNN1C(C)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 162.214 | 38.4205 | -0.3316 | 3 | 1 | 20 | 49.41 |
CNC1=CC(C#C)=C(O)S1 | C#Cc1cc(NC)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 43.4655 | 1.4767 | 3 | 2 | 17 | 32.26 |
NC1CC1N=C1SNC=C1 | NC1CC1N=c1cc[nH]s1 | false | CC1CC1CC1CCCC1 | c1cc(=NC2CC2)s[nH]1 | 155.226 | 40.6131 | 0.0765 | 3 | 2 | 19 | 54.17 |
CNC(=S)NOCCC=C | C=CCCONC(=S)NC | false | CCCCCCC(C)CC | 160.242 | 45.5594 | 0.588 | 2 | 2 | 22 | 33.29 | |
CC1(C)CC(=C)S(=O)(=O)O1 | C=C1CC(C)(C)OS1(=O)=O | false | CC1CC(C)(C)CC1(C)C | C=C1CCOS1(=O)=O | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
CC(CN)C1=C(O)N=NS1 | CC(CN)c1snnc1O | false | CCC(C)C1CCCC1C | c1csnn1 | 159.214 | 39.0432 | 0.3059 | 5 | 2 | 19 | 72.03 |
N=C1NC(=S)NC1=CC#C | C#CC=C1NC(=S)NC1=N | false | CCCC1CC(C)CC1C | C=C1NC(=S)NC1=N | 151.194 | 43.5121 | -0.04153 | 2 | 3 | 15 | 47.91 |
CNC(CO)C1=NC=CS1 | CNC(CO)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 158.226 | 41.0005 | 0.3959 | 4 | 2 | 20 | 45.15 |
CC1C2CC(C1C)S2(=O)=O | CC1C(C)C2CC1S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | O=S1(=O)C2CCC1C2 | 160.238 | 39.4408 | 0.8279 | 2 | 0 | 22 | 34.14 |
CNC(CO)C1=NN=CS1 | CNC(CO)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 159.214 | 38.7955 | -0.2091 | 5 | 2 | 19 | 58.04 |
CC1=C(N)C2=C(O1)C=CS2 | Cc1oc2ccsc2c1N | false | CC1CC2CCCC2C1C | c1cc2sccc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
CC1CC(N1)S(=O)(=O)NN | CC1CC(S(=O)(=O)NN)N1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 165.218 | 37.2456 | -1.5126 | 4 | 3 | 21 | 84.22 |
CC(=O)C#CC1=NN=NS1 | CC(=O)C#Cc1nnns1 | false | CC(C)CCC1CCCC1 | c1nnns1 | 153.166 | 35.263 | -0.1264 | 5 | 0 | 13 | 55.74 |
CC1=C(CCN)OC=C1Cl | Cc1c(Cl)coc1CCN | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.616 | 41.2134 | 1.74262 | 2 | 1 | 20 | 39.16 |
CCCN(CC)C(=S)NC | CCCN(CC)C(=S)NC | true | CCCC(CC)C(C)CC | 160.286 | 49.1957 | 1.2226 | 1 | 1 | 26 | 15.27 | |
O1C=CC=NC2=NSC=C12 | C1=COc2csnc2N=C1 | false | C1CCC2CCCC2CC1 | C1=COc2csnc2N=C1 | 152.178 | 40.034 | 1.7515 | 4 | 0 | 14 | 34.48 |
CC1=CC(C=O)S(=O)(=O)N1 | CC1=CC(C=O)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CN1 | 161.182 | 35.6645 | -0.6093 | 3 | 1 | 17 | 63.24 |
CCC(=C)S(=O)(=O)N(C)N | C=C(CC)S(=O)(=O)N(C)N | false | CCC(C)C(C)(C)C(C)C | 164.23 | 40.3012 | 0.0454 | 3 | 1 | 22 | 63.4 | |
NC(=S)N1CC2(CN2)C=C1 | NC(=S)N1C=CC2(CN2)C1 | false | CC(C)C1CCC2(CC2)C1 | C1=CC2(CN1)CN2 | 155.226 | 43.3651 | -0.5987 | 2 | 2 | 19 | 51.2 |
CC1NC(=S)N(O)CC1=C | C=C1CN(O)C(=S)NC1C | false | CC1CC(C)C(C)CC1C | C=C1CNC(=S)NC1 | 158.226 | 42.8282 | 0.5104 | 2 | 2 | 20 | 35.5 |
CCN(C)S(=O)(=O)C1CN1 | CCN(C)S(=O)(=O)C1CN1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 164.23 | 39.0145 | -0.8028 | 3 | 1 | 22 | 59.32 |
C=CN(C=N)C1=CC=CS1 | C=CN(C=N)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 152.222 | 45.7787 | 2.30507 | 2 | 1 | 18 | 27.09 |
O=C1N=CSN1NC1CC1 | O=c1ncsn1NC1CC1 | false | CC1CCCC1CC1CC1 | O=c1ncsn1NC1CC1 | 157.198 | 38.7567 | 0.0107 | 5 | 1 | 17 | 46.92 |
CN1CC(=N)NCS1(=O)=O | CN1CC(=N)NCS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | N=C1CNS(=O)(=O)CN1 | 163.202 | 37.2792 | -1.21403 | 3 | 2 | 19 | 73.26 |
CC1CC1C1=NC(=O)SN1 | CC1CC1c1nc(=O)s[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1nc(C2CC2)[nH]s1 | 156.21 | 39.2567 | 0.9548 | 3 | 1 | 18 | 45.75 |
O=C1CS(=O)(=O)CN=CN1 | O=C1CS(=O)(=O)CN=CN1 | true | CC1CCCCC(C)(C)C1 | O=C1CS(=O)(=O)CN=CN1 | 162.17 | 35.2885 | -1.4832 | 4 | 1 | 16 | 75.6 |
CC1=C(O)C=NN1C(N)=S | Cc1c(O)cnn1C(N)=S | false | CC(C)C1CCC(C)C1C | c1cn[nH]c1 | 157.198 | 40.8122 | -0.01118 | 4 | 2 | 17 | 64.07 |
CC1=CC(N)=C(Cl)C=C1Cl | Cc1cc(N)c(Cl)cc1Cl | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 176.046 | 45.6114 | 2.88402 | 1 | 1 | 17 | 26.02 |
CC1=C(OC=C)SC(O)=C1 | C=COc1sc(O)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.206 | 41.5458 | 2.28442 | 3 | 1 | 18 | 29.46 |
CN1C=C(Cl)C(C=C)=C1N | C=Cc1c(Cl)cn(C)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.616 | 44.9264 | 1.9037 | 2 | 1 | 19 | 30.95 |
OC1=C(CNC=N)C=NS1 | N=CNCc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 39.4022 | 0.54537 | 4 | 3 | 17 | 69 |
CC(C)C1=C(CO)SN=C1 | CC(C)c1cnsc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.238 | 42.1258 | 1.7588 | 3 | 1 | 21 | 33.12 |
OC1(CNC1)C1=NC=NS1 | OC1(c2ncns2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1nsc(C2CNC2)n1 | 157.198 | 36.6755 | -0.6711 | 5 | 2 | 17 | 58.04 |
COC(C#C)C1=NSC=C1 | C#CC(OC)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 153.206 | 40.697 | 1.4638 | 3 | 0 | 17 | 22.12 |
CS(=O)(=O)C1COC2CC12 | CS(=O)(=O)C1COC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1CC2CC2O1 | 162.21 | 36.4788 | -0.1817 | 3 | 0 | 20 | 43.37 |
NC(=S)NC1(CCC1)C#C | C#CC1(NC(N)=S)CCC1 | false | CCC1(CC(C)C)CCC1 | C1CCC1 | 154.238 | 45.3361 | 0.3755 | 1 | 2 | 20 | 38.05 |
NCCNCC1=NSC=C1 | NCCNCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.242 | 42.8751 | 0.1914 | 4 | 2 | 21 | 50.94 |
CC1=CC(N)=C(C)S1(=O)=O | CC1=CC(N)=C(C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)C=CC=C1 | 159.21 | 39.5642 | 0.5088 | 3 | 1 | 19 | 60.16 |
NS(=O)(=O)N(CC#N)C=C | C=CN(CC#N)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.186 | 35.6232 | -0.84102 | 3 | 1 | 17 | 87.19 | |
CNS(=O)(=O)NC=CCN | CNS(=O)(=O)NC=CCN | true | CCCCCC(C)(C)CC | 165.218 | 39.3096 | -1.4874 | 3 | 3 | 21 | 84.22 | |
CC(N(C)C)C1=NN=CS1 | CC(c1nncs1)N(C)C | false | CC(C)C(C)C1CCCC1 | c1nncs1 | 157.242 | 42.011 | 1.1607 | 4 | 0 | 21 | 29.02 |
CN1SN=CC1=NCC=O | Cn1sncc1=NCC=O | false | CCCCC1CCCC1C | N=c1cns[nH]1 | 157.198 | 37.579 | -0.4188 | 5 | 0 | 17 | 47.25 |
COC(CCN)S(N)(=O)=O | COC(CCN)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 168.218 | 37.5756 | -1.4038 | 4 | 2 | 22 | 95.41 | |
ON=C1NC2=C(S1)C=CN2 | ON=c1[nH]c2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2[nH]ccc2s1 | 155.182 | 37.8759 | 0.8474 | 3 | 3 | 15 | 64.17 |
CC=CC1=C(O)NC(=O)S1 | CC=Cc1sc(=O)[nH]c1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 41.3125 | 1.1751 | 3 | 2 | 17 | 53.09 |
NN=CCN1C=CSC1=O | NN=CCn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 157.198 | 41.2584 | -0.1457 | 5 | 1 | 17 | 60.38 |
CONS(=O)(=O)CC1CC1 | CONS(=O)(=O)CC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 165.214 | 36.6555 | -0.1228 | 3 | 1 | 21 | 55.4 |
NC1=CC=C(S1)C(O)C=C | C=CC(O)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 43.8882 | 1.5497 | 3 | 2 | 19 | 46.25 |
ClC1=CC2=CN=NN2C=C1 | Clc1ccn2nncc2c1 | false | CC1CCC2CCCC2C1 | c1ccn2nncc2c1 | 153.572 | 37.997 | 1.3827 | 3 | 0 | 14 | 30.19 |
CC(C=C)=C(C)S(C)(=O)=O | C=CC(C)=C(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
CN=C1SC=C2CC(C)N12 | CN=c1scc2n1C(C)C2 | false | CCC1CCC2CC(C)C12 | N=c1scc2n1CC2 | 154.238 | 42.211 | 1.1972 | 3 | 0 | 20 | 17.29 |
CC1C2NC1C1=C2SN=C1 | CC1C2NC1c1sncc12 | false | CC1C2CC1C1CCCC21 | c1nsc2c1C1CC2N1 | 152.222 | 39.8957 | 1.4782 | 3 | 1 | 18 | 24.92 |
CN1CCONC(=S)N1C | CN1CCONC(=S)N1C | true | CC1CCCCC(C)C1C | S=C1NNCCON1 | 161.23 | 42.0787 | -0.4153 | 3 | 1 | 21 | 27.74 |
CN(C(C)=O)S(=O)(=O)C=C | C=CS(=O)(=O)N(C)C(C)=O | false | CCC(C)(C)C(C)C(C)C | 163.198 | 37.5608 | -0.062 | 3 | 0 | 19 | 54.45 | |
O=CC1=CC=NNC(=S)N1 | O=CC1=CC=NNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CC=NN1 | 155.182 | 41.5084 | -0.4673 | 3 | 2 | 15 | 53.49 |
NCC1=C(N)N=C(CO)S1 | NCc1sc(CO)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 40.3406 | -0.3237 | 5 | 3 | 19 | 85.16 |
CCOC1=CC(Cl)=C(N)O1 | CCOc1cc(Cl)c(N)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 161.588 | 39.2994 | 1.9139 | 3 | 1 | 18 | 48.39 |
C=CC1CN1S(=O)(=O)C#N | C=CC1CN1S(=O)(=O)C#N | true | CCC1CC1C(C)(C)CC | C1CN1 | 158.182 | 35.2238 | -0.33252 | 3 | 0 | 16 | 60.94 |
CCC1CCCOS1(=O)=O | CCC1CCCOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCO1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
CC#CCN1SC(=O)N=N1 | CC#CCn1nnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nn[nH]s1 | 155.182 | 37.619 | -0.2769 | 5 | 0 | 15 | 47.78 |
C#CC=CCC1=NC=CS1 | C#CC=CCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 149.218 | 43.791 | 1.875 | 2 | 0 | 17 | 12.89 |
CC#CCOC1=CN=CS1 | CC#CCOc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 41.059 | 1.5452 | 3 | 0 | 17 | 22.12 |
C1NC2CC3=C(SN=C3)C12 | c1nsc2c1CC1NCC21 | false | C1CC2CC3CCC3C2C1 | c1nsc2c1CC1NCC21 | 152.222 | 40.3497 | 0.7546 | 3 | 1 | 18 | 24.92 |
CNCC=CCS(C)(=O)=O | CNCC=CCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 163.242 | 42.7775 | -0.1934 | 3 | 1 | 23 | 46.17 | |
CC1=CC(C=C1)S(O)(=O)=O | CC1=CC(S(=O)(=O)O)C=C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCC=C1 | 160.194 | 38.2336 | 0.7589 | 2 | 1 | 18 | 54.37 |
CC1C(CS1(=O)=O)C1CO1 | CC1C(C2CO2)CS1(=O)=O | false | CC1C(C2CC2)CC1(C)C | O=S1(=O)CC(C2CO2)C1 | 162.21 | 36.4788 | -0.1817 | 3 | 0 | 20 | 46.67 |
CC1(C)CN1C(=S)NC=O | CC1(C)CN1C(=S)NC=O | true | CCCC(C)C1CC1(C)C | C1CN1 | 158.226 | 42.5827 | 0.1115 | 2 | 1 | 20 | 32.11 |
NCC1=NSC=C1C1CN1 | NCc1nscc1C1CN1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CN1 | 155.226 | 40.7491 | 0.2461 | 4 | 2 | 19 | 60.85 |
CC1(N)CC1NS(N)(=O)=O | CC1(N)CC1NS(N)(=O)=O | true | CC(C)(C)CC1CC1(C)C | C1CC1 | 165.218 | 37.2403 | -1.7308 | 3 | 3 | 21 | 98.21 |
O=S1(=O)COC2C=NNC12 | O=S1(=O)COC2C=NNC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COC2C=NNC21 | 162.17 | 34.0755 | -1.3274 | 5 | 1 | 16 | 67.76 |
CC1=C2CC(O)=CC2=CS1 | Cc1scc2c1CC(O)=C2 | false | CC1CC2CCC(C)C2C1 | C1=Cc2cscc2C1 | 152.218 | 43.3658 | 2.51152 | 2 | 1 | 18 | 20.23 |
CN1C(O)=CC(Cl)=C1C#C | C#Cc1c(Cl)cc(O)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.584 | 40.0228 | 1.3654 | 2 | 1 | 16 | 25.16 |
CC(=C)OCCS(C)(=O)=O | C=C(C)OCCS(C)(=O)=O | false | CC(C)CCCC(C)(C)C | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 | |
ON=C(C#C)C1=CN=CS1 | C#CC(=NO)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 152.178 | 39.2705 | 0.9546 | 4 | 1 | 14 | 45.48 |
CC1(O)C=CC2=C1SN=C2 | CC1(O)C=Cc2cnsc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2cnsc2C1 | 153.206 | 40.7188 | 1.3774 | 3 | 1 | 17 | 33.12 |
CNCC1(CN1)S(O)(=O)=O | CNCC1(S(=O)(=O)O)CN1 | false | CCCC1(C(C)(C)C)CC1 | C1CN1 | 166.202 | 36.209 | -1.6069 | 4 | 3 | 20 | 88.34 |
CC1COCCN1C(N)=S | CC1COCCN1C(N)=S | true | CC(C)C1CCCCC1C | C1COCCN1 | 160.242 | 43.7724 | -0.0493 | 2 | 1 | 22 | 38.49 |
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