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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
S=C1NC2C3CC(N3)C2N1 | S=C1NC2C3CC(N3)C2N1 | true | CC1CC2C3CC(C3)C2C1 | S=C1NC2C3CC(N3)C2N1 | 155.226 | 41.7741 | -1.0546 | 2 | 3 | 19 | 36.09 |
OCC1C=CS(=O)(=O)C1=C | C=C1C(CO)C=CS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CC=CS1(=O)=O | 160.194 | 37.7756 | 0.0507 | 3 | 1 | 18 | 54.37 |
CNC(=O)CC1=NN=CS1 | CNC(=O)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 157.198 | 37.6797 | -0.1734 | 4 | 1 | 17 | 54.88 |
CC#CC1=C(Cl)C(=O)ON1 | CC#Cc1[nH]oc(=O)c1Cl | false | CCCC1CCC(C)C1C | O=c1cc[nH]o1 | 157.556 | 36.8907 | 0.9927 | 2 | 1 | 14 | 46 |
CC1=CC(=O)N=CC=C1Cl | Cc1cc(=O)nccc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1cccccn1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
NC1=CSC=C1C#CC=C | C=CC#Cc1cscc1N | false | CCCCC1CCCC1C | c1ccsc1 | 149.218 | 45.8064 | 1.8678 | 2 | 1 | 17 | 26.02 |
NC1CON2C=CC(Cl)=C12 | NC1COn2ccc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2n(c1)OCC2 | 158.588 | 37.8174 | 0.5835 | 3 | 1 | 17 | 40.18 |
NN=CC1=COS(=O)(=O)C1 | NN=CC1=COS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 162.17 | 35.6342 | -0.8252 | 5 | 1 | 16 | 81.75 |
C=CC1=C(NC=N)SC=N1 | C=Cc1ncsc1NC=N | false | CCCC1CCCC1CC | c1cscn1 | 153.21 | 44.6114 | 1.80507 | 3 | 2 | 17 | 48.77 |
OC12CC(C1)C1=C2SC=N1 | OC12CC(C1)c1ncsc12 | false | CC12CC(C1)C1CCCC12 | c1nc2c(s1)C1CC2C1 | 153.206 | 37.9858 | 1.2217 | 3 | 1 | 17 | 33.12 |
ClC1=CNC=C(C#C)C1=O | C#Cc1c[nH]cc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1cc[nH]cc1 | 153.568 | 40.0077 | 1.0096 | 1 | 1 | 14 | 32.86 |
COC1=CNSC1=NN=C | C=NN=c1s[nH]cc1OC | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 157.198 | 40.3337 | 0.6011 | 4 | 1 | 17 | 49.74 |
CC(=C)COS(=O)(=O)C#N | C=C(C)COS(=O)(=O)C#N | false | CCC(C)(C)CCC(C)C | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
NC1=COC(N2CC2)=C1Cl | Nc1coc(N2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1coc(N2CC2)c1 | 158.588 | 40.3434 | 1.3352 | 3 | 1 | 17 | 42.17 |
CCOC1=CC=NS1(=O)=O | CCOC1=CC=NS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CC=N1 | 161.182 | 37.1208 | 0.2785 | 3 | 0 | 17 | 55.73 |
O=C1SC=C2CC=CCN12 | O=c1scc2n1CC=CC2 | false | CC1CCC2CCCCC12 | O=c1scc2n1CC=CC2 | 153.206 | 41.423 | 1.0221 | 3 | 0 | 17 | 22 |
COCC1=C(O)C(N)=CS1 | COCc1scc(N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 159.21 | 41.1092 | 1.1823 | 4 | 2 | 19 | 55.48 |
CC=C(C#C)C1=CSC=N1 | C#CC(=CC)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
C=COCCC1=NSC=C1 | C=COCCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
CNS(=O)(=O)N(N)CC=C | C=CCN(N)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 165.218 | 39.0699 | -1.1877 | 3 | 2 | 21 | 75.43 | |
OCC1=CC2=C(O1)C=NS2 | OCc1cc2sncc2o1 | false | CCC1CC2CCCC2C1 | c1cc2sncc2o1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
CC1=CNC(=S)NNCC1 | CC1=CNC(=S)NNCC1 | true | CC1CCCCC(C)CC1 | S=C1NC=CCCNN1 | 157.242 | 45.2461 | 0.2626 | 2 | 3 | 21 | 36.09 |
NC1=NNC2=C1C(Cl)=CO2 | Nc1n[nH]c2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cn[nH]c2o1 | 157.56 | 37.7821 | 1.3915 | 3 | 2 | 14 | 67.84 |
O=S1(=O)NC2=CC=CN=C12 | O=S1(=O)Nc2cccnc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Nc2cccnc21 | 156.166 | 35.0455 | 0.1958 | 3 | 1 | 14 | 59.06 |
O=COC=CC1=CSN=C1 | O=COC=Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.178 | 38.297 | 1.2868 | 4 | 0 | 15 | 39.19 |
N#CC1=NC2=C(N1)SC=C2 | N#Cc1nc2ccsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2[nH]1 | 149.178 | 38.6857 | 1.49608 | 3 | 1 | 13 | 52.47 |
O=C1CNN2C=CSC2=N1 | O=C1CNN2C=CSC2=N1 | true | CC1CCC2CCCC2C1 | O=C1CNN2C=CSC2=N1 | 155.182 | 39.0147 | -0.0928 | 4 | 1 | 15 | 44.7 |
CCC1OCC2=CSN=C12 | CCC1OCc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 155.222 | 39.935 | 2.1244 | 3 | 0 | 19 | 22.12 |
CCC1CS(=O)(=O)N(C)N1 | CCC1CS(=O)(=O)N(C)N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
O=S1(=O)CC2CNCCC12 | O=S1(=O)CC2CNCCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2CNCCC21 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 46.17 |
CCNC(=S)N(C)C(C)=O | CCNC(=S)N(C)C(C)=O | true | CCCC(C)C(C)C(C)C | 160.242 | 44.7187 | 0.3591 | 2 | 1 | 22 | 32.34 | |
NN1C(N)=CC=C(Cl)C1=O | Nc1ccc(Cl)c(=O)n1N | false | CC1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 159.576 | 40.2748 | -0.2023 | 4 | 2 | 16 | 74.04 |
CC1=C(SC=C1)C(O)CO | Cc1ccsc1C(O)CO | false | CCC(C)C1CCCC1C | c1ccsc1 | 158.222 | 41.1016 | 1.08222 | 3 | 2 | 20 | 40.46 |
CCC(O)C1=NN=C(N)S1 | CCC(O)c1nnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 159.214 | 39.5722 | 0.5637 | 5 | 2 | 19 | 72.03 |
CCCC1=NN(C)SC1=O | CCCc1nn(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1cn[nH]s1 | 158.226 | 41.35 | 0.7943 | 4 | 0 | 20 | 34.89 |
CC1=NC(=CS1(=O)=O)C#N | CC1=NC(C#N)=CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CN=C1 | 156.166 | 35.7248 | 0.19818 | 4 | 0 | 14 | 70.29 |
CN1NC2=C(SC=N2)C1=O | Cn1[nH]c2ncsc2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH][nH]c2ncsc12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
OS(=O)(=O)C(C#C)N1CC1 | C#CC(N1CC1)S(=O)(=O)O | false | CCC(C1CC1)C(C)(C)C | C1CN1 | 161.182 | 35.7426 | -0.8509 | 3 | 1 | 17 | 57.38 |
C=C(C1CN1)C1=CSN=C1 | C=C(c1cnsc1)C1CN1 | false | CC(C1CCCC1)C1CC1 | C=C(c1cnsc1)C1CN1 | 152.222 | 42.9387 | 1.1281 | 3 | 1 | 18 | 34.83 |
C=CC1=CC2=CSN=C2N1 | C=Cc1cc2csnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2csnc2[nH]1 | 150.206 | 44.0617 | 2.2674 | 2 | 1 | 16 | 28.68 |
CN1C=C(O)C(Cl)=C1C#C | C#Cc1c(Cl)c(O)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.584 | 40.0228 | 1.3654 | 2 | 1 | 16 | 25.16 |
COC=COC1=CSN=C1 | COC=COc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.194 | 38.891 | 1.6395 | 4 | 0 | 17 | 31.35 |
CC(CN)(NC(N)=S)C=C | C=CC(C)(CN)NC(N)=S | false | CCC(C)(CC)CC(C)C | 159.258 | 47.5775 | -0.277 | 2 | 3 | 23 | 64.07 | |
S1C=NC(=C1)C1=CC=CS1 | c1csc(-c2cscn2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2cscn2)c1 | 167.258 | 45.427 | 2.8716 | 3 | 0 | 15 | 12.89 |
COCCS(=O)(=O)C(N)=N | COCCS(=O)(=O)C(=N)N | false | CCCCC(C)(C)C(C)C | 166.202 | 37.5769 | -1.05893 | 4 | 2 | 20 | 93.24 | |
S=C1NNC2CCC=C2N1 | S=C1NNC2CCC=C2N1 | true | CC1CCC2CCCC2C1 | S=C1NNC2CCC=C2N1 | 155.226 | 43.1101 | 0.015 | 2 | 3 | 19 | 36.09 |
CCC1=CSN(C=N)C1=O | CCc1csn(C=N)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 156.21 | 42.1387 | 0.92737 | 4 | 1 | 18 | 45.85 |
C=C1NS(=O)(=O)CC2NC12 | C=C1NS(=O)(=O)CC2NC12 | true | CC1CC(C)(C)CC2CC12 | C=C1NS(=O)(=O)CC2NC12 | 160.198 | 36.7742 | -1.2265 | 3 | 2 | 18 | 68.11 |
O=CC12CC1NNS2(=O)=O | O=CC12CC1NNS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)NNC2CC21 | 162.17 | 32.3912 | -1.866 | 4 | 2 | 16 | 75.27 |
CS(=O)(=O)OCCC1CO1 | CS(=O)(=O)OCCC1CO1 | true | CC(C)(C)CCCC1CC1 | C1CO1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 55.9 |
NC(=S)N1OCCCN=C1 | NC(=S)N1C=NCCCO1 | false | CC(C)C1CCCCCC1 | C1=NCCCON1 | 159.214 | 42.5524 | -0.1044 | 3 | 1 | 19 | 50.85 |
C=C1CC2=C(O1)SC(=O)N2 | C=C1Cc2[nH]c(=O)sc2O1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2[nH]c(=O)sc2O1 | 155.178 | 38.4117 | 0.885 | 3 | 1 | 15 | 42.09 |
ClC1=C(OC(=N)N=C1)C=C | C=Cc1oc(=N)ncc1Cl | false | CCC1CC(C)CCC1C | N=c1nccco1 | 156.572 | 37.4587 | 1.45047 | 3 | 1 | 15 | 49.88 |
CC1(C)CS(=O)(=O)C1C#N | CC1(C)CS(=O)(=O)C1C#N | true | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCC1 | 159.21 | 36.9688 | 0.33318 | 3 | 0 | 19 | 57.93 |
CC=CC1CN1C(=S)NN | CC=CC1CN1C(=S)NN | true | CCCC1CC1C(C)CC | C1CN1 | 157.242 | 45.2291 | -0.0051 | 2 | 2 | 21 | 41.06 |
NC1=NC2=C(S1)N1CC2C1 | Nc1nc2c(s1)N1CC2C1 | false | CC1CC2C3CC(C3)C2C1 | c1nc2c(s1)N1CC2C1 | 153.21 | 41.4804 | 0.6425 | 4 | 1 | 17 | 42.15 |
COC1=CC(Cl)=CC(N)=N1 | COc1cc(Cl)cc(N)n1 | false | CCC1CC(C)CC(C)C1 | c1ccncc1 | 158.588 | 40.2114 | 1.3258 | 3 | 1 | 17 | 48.14 |
CNS(=O)(=O)OC1CNC1 | CNS(=O)(=O)OC1CNC1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 166.202 | 35.7222 | -1.561 | 4 | 2 | 20 | 67.43 |
ON=CC1=CS(=O)(=O)CC1 | O=S1(=O)C=C(C=NO)CC1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 161.182 | 36.7653 | 0.1488 | 4 | 1 | 17 | 66.73 |
CC1=C(O)SC(O)=C1C#C | C#Cc1c(O)sc(O)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 154.19 | 40.3206 | 1.44902 | 3 | 2 | 16 | 40.46 |
CC(C)C1=NC(=CS1)C#N | CC(C)c1nc(C#N)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 152.222 | 40.918 | 2.13818 | 3 | 0 | 18 | 36.68 |
C=CC1CN2SC(=O)N=C12 | C=CC1Cn2sc(=O)nc21 | false | CCC1CC2CC(C)CC12 | O=c1nc2n(s1)CC2 | 154.194 | 39.312 | 0.588 | 4 | 0 | 16 | 34.89 |
OC1CCN2SC(=O)C=C12 | O=c1cc2n(s1)CCC2O | false | CC1CC2CCC(C)C2C1 | O=c1cc2n(s1)CCC2 | 157.194 | 38.1558 | 0.3469 | 4 | 1 | 17 | 42.23 |
CNS(=O)(=O)C#CC(N)=N | CNS(=O)(=O)C#CC(=N)N | false | CCC(C)(C)CCC(C)C | 161.186 | 37.6696 | -1.56753 | 3 | 3 | 17 | 96.04 | |
ClC1=CN=C2C=CNC2=C1 | Clc1cnc2cc[nH]c2c1 | false | CC1CCC2CCCC2C1 | c1cnc2cc[nH]c2c1 | 152.584 | 41.1037 | 2.2163 | 1 | 1 | 15 | 28.68 |
C=C(OC1=CC=CS1)C#N | C=C(C#N)Oc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 151.19 | 39.7 | 2.16418 | 3 | 0 | 15 | 33.02 |
CC=CC1=CC(=O)N(C)S1 | CC=Cc1cc(=O)n(C)s1 | false | CCCC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 155.222 | 44.268 | 1.4799 | 3 | 0 | 19 | 22 |
CC(=NN)C1=CC(=O)NS1 | CC(=NN)c1cc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 157.198 | 41.3381 | 0.1191 | 4 | 2 | 17 | 71.24 |
CCC1=CN(C=C)C=C1Cl | C=Cn1cc(Cl)c(CC)c1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 155.628 | 45.207 | 2.8044 | 1 | 0 | 20 | 4.93 |
ClC1=C2NCC1=CC=C2Cl | Clc1ccc2c(Cl)c1NC2 | false | CC1CCC2CCC1C2C | c1cc2cc(c1)NC2 | 174.03 | 43.7887 | 2.9189 | 1 | 1 | 15 | 12.03 |
NN(C=C)S(=O)(=O)N1CC1 | C=CN(N)S(=O)(=O)N1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.202 | 36.7162 | -1.134 | 3 | 1 | 19 | 66.41 |
CC1=NSC(CO)=C1C#N | Cc1nsc(CO)c1C#N | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.194 | 37.4888 | 0.8155 | 4 | 1 | 16 | 56.91 |
C(C1CCC1)C1=NN=NS1 | C1CC(Cc2nnns2)C1 | false | C1CCC(CC2CCC2)C1 | C1CC(Cc2nnns2)C1 | 155.226 | 38.749 | 1.2757 | 4 | 0 | 19 | 38.67 |
OC(=O)C=CC1=CC=NS1 | O=C(O)C=Cc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.178 | 38.7838 | 1.2409 | 3 | 1 | 15 | 50.19 |
C1NC2CC1C1=CSN=C21 | c1snc2c1C1CNC2C1 | false | C1CC2C3CCC(C3)C2C1 | c1snc2c1C1CNC2C1 | 152.222 | 40.2157 | 1.2747 | 3 | 1 | 18 | 24.92 |
CC1CS(=O)(=O)C(O1)C#C | C#CC1OC(C)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCOC1 | 160.194 | 36.9548 | -0.2208 | 3 | 0 | 18 | 43.37 |
C=C1CCC2=C(C1)C=NS2 | C=C1CCc2sncc2C1 | false | CC1CCC2CCCC2C1 | C=C1CCc2sncc2C1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
CC1NCS(=O)(=O)NN=C1 | CC1C=NNS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCC=NN1 | 163.202 | 38.0122 | -1.1592 | 4 | 2 | 19 | 70.56 |
CC(=C)OCS(=O)(=O)C#N | C=C(C)OCS(=O)(=O)C#N | false | CCC(C)(C)CCC(C)C | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
CS(=O)(=O)CC1=NC=NO1 | CS(=O)(=O)Cc1ncno1 | false | CC(C)(C)CC1CCCC1 | c1ncon1 | 162.17 | 32.8458 | -0.3858 | 5 | 0 | 16 | 73.06 |
ClC1=C(OC=C1C#C)C#N | C#Cc1coc(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 151.552 | 36.368 | 1.78598 | 2 | 0 | 12 | 36.93 |
OCC1=NC=C(CC#C)S1 | C#CCc1cnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 40.5738 | 0.8111 | 3 | 1 | 17 | 33.12 |
CC1=NC(OC2CC2)=CS1 | Cc1nc(OC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | c1nc(OC2CC2)cs1 | 155.222 | 40.501 | 1.99272 | 3 | 0 | 19 | 22.12 |
CC(=C)OC1=NOC=C1Cl | C=C(C)Oc1nocc1Cl | false | CC(C)CC1CCCC1C | c1cnoc1 | 159.572 | 36.955 | 2.2404 | 3 | 0 | 16 | 35.26 |
NCC(CC=C)S(N)(=O)=O | C=CCC(CN)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.23 | 40.7636 | -0.8217 | 3 | 2 | 22 | 86.18 | |
O=S1(=O)CCC2CC2NC1 | O=S1(=O)CCC2CC2NC1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CCC2CC2NC1 | 161.226 | 38.3015 | -0.2595 | 3 | 1 | 21 | 46.17 |
NNC(=S)N1CCCCO1 | NNC(=S)N1CCCCO1 | true | CCC(C)C1CCCCC1 | C1CCONC1 | 161.23 | 41.8131 | -0.238 | 3 | 2 | 21 | 50.52 |
CC1=CC(ONC=N)=CS1 | Cc1cc(ONC=N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 41.6034 | 1.54699 | 3 | 2 | 18 | 45.11 |
CC(O)CC1=C(N)SC=N1 | CC(O)Cc1ncsc1N | false | CC(C)CC1CCCC1C | c1cscn1 | 158.226 | 41.9112 | 0.6486 | 4 | 2 | 20 | 59.14 |
CCN1CC(CO)S1(=O)=O | CCN1CC(CO)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
CC1=C(CO)SN=C1NN | Cc1c(NN)nsc1CO | false | CCC1CCC(CC)C1C | c1cnsc1 | 159.214 | 40.5839 | 0.22942 | 5 | 3 | 19 | 71.17 |
COCC1(CN1)S(C)(=O)=O | COCC1(S(C)(=O)=O)CN1 | false | CCCC1(C(C)(C)C)CC1 | C1CN1 | 165.214 | 37.4535 | -1.0231 | 4 | 1 | 21 | 65.31 |
CC(C)CNC1=CN=NS1 | CC(C)CNc1cnns1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 157.242 | 43.2367 | 1.606 | 4 | 1 | 21 | 37.81 |
COCCS(=O)(=O)CCO | COCCS(=O)(=O)CCO | true | CCCCC(C)(C)CCC | 168.214 | 37.6156 | -0.9601 | 4 | 1 | 22 | 63.6 | |
OC1=CC2=C(N1)SC(=N)N2 | N=c1[nH]c2cc(O)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2cc[nH]c2s1 | 155.182 | 38.0459 | 0.74257 | 3 | 4 | 15 | 75.66 |
CS(=O)(=O)C(=C)C1CCO1 | C=C(C1CCO1)S(C)(=O)=O | false | CC(C1CCC1)C(C)(C)C | C1COC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
O=C1C2CC2C2=C1SC=C2 | O=C1c2sccc2C2CC12 | false | CC1C2CCCC2C2CC12 | O=C1c2sccc2C2CC12 | 150.202 | 39.4975 | 2.0479 | 2 | 0 | 16 | 17.07 |
OCC1CC1C1=CN=CS1 | OCC1CC1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(C2CC2)s1 | 155.222 | 40.0478 | 1.2389 | 3 | 1 | 19 | 33.12 |
CON=C(C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)=NOC | false | CCCC(C)C(C)(C)CC | 161.182 | 37.8708 | -0.0283 | 4 | 0 | 17 | 55.73 | |
CC(=O)C1(C)CNC(=S)N1 | CC(=O)C1(C)CNC(=S)N1 | true | CC1CCC(C)(C(C)C)C1 | S=C1NCCN1 | 158.226 | 42.8224 | -0.1882 | 2 | 2 | 20 | 41.13 |
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