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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN1C=CC(NC1=S)C#C | C#CC1C=CN(N)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 153.21 | 43.5211 | -0.4343 | 2 | 2 | 17 | 41.29 |
CC1NC1C1=NSC(C)=C1 | Cc1cc(C2NC2C)ns1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CN2)ns1 | 154.238 | 42.1897 | 1.48432 | 3 | 1 | 20 | 34.83 |
O=C1C=C(NS1(=O)=O)C#C | C#CC1=CC(=O)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | O=C1C=CNS1(=O)=O | 157.15 | 33.9785 | -1.0369 | 3 | 1 | 13 | 63.24 |
C=C1NC(=O)C2=CSC=C12 | C=C1NC(=O)c2cscc21 | false | CC1CC(C)C2CCCC12 | C=C1NC(=O)c2cscc21 | 151.19 | 40.8192 | 1.4622 | 2 | 1 | 15 | 29.1 |
CCCC(N)S(=O)(=O)NO | CCCC(N)S(=O)(=O)NO | true | CCCC(C)C(C)(C)CC | 168.218 | 36.7254 | -0.6201 | 4 | 3 | 22 | 92.42 | |
NC1C(=C)CC2=C1SC=C2 | C=C1Cc2ccsc2C1N | false | CC1CC2CCCC2C1C | C=C1Cc2ccsc2C1 | 151.234 | 44.0914 | 1.8602 | 2 | 1 | 19 | 26.02 |
OC1=CSC(=N1)C(=O)C#C | C#CC(=O)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.162 | 36.9423 | 0.6646 | 4 | 1 | 13 | 50.19 |
CC=CC1=C2COC2=CS1 | CC=Cc1scc2c1CO2 | false | CCCC1CCC2CCC12 | c1scc2c1CO2 | 152.218 | 43.359 | 2.6736 | 2 | 0 | 18 | 9.23 |
C=C1CC(=O)CS(=O)(=O)C1 | C=C1CC(=O)CS(=O)(=O)C1 | true | CC1CC(C)CC(C)(C)C1 | C=C1CC(=O)CS(=O)(=O)C1 | 160.194 | 37.4178 | -0.0698 | 3 | 0 | 18 | 51.21 |
CC(C)(C)N1SC=NC1=O | CC(C)(C)n1scnc1=O | false | CC1CCCC1C(C)(C)C | O=c1ncs[nH]1 | 158.226 | 41.37 | 1.0598 | 4 | 0 | 20 | 34.89 |
CC1COC1C1=CSN=N1 | CC1COC1c1csnn1 | false | CC1CCC1C1CCCC1 | c1snnc1C1CCO1 | 156.21 | 37.766 | 1.2455 | 4 | 0 | 18 | 35.01 |
CC(NS(=O)(=O)C=C)C=C | C=CC(C)NS(=O)(=O)C=C | false | CCC(C)CC(C)(C)CC | 161.226 | 41.9115 | 0.6238 | 2 | 1 | 21 | 46.17 | |
CN1C(O)=CC=C(Cl)C1=N | Cn1c(O)ccc(Cl)c1=N | false | CC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 158.588 | 37.9425 | 0.86357 | 3 | 2 | 17 | 49.01 |
O=S1(=O)C2COC1C1OC21 | O=S1(=O)C2COC1C1OC12 | false | CC1(C)C2CCC1C1CC12 | O=S1(=O)C2COC1C1OC12 | 162.166 | 31.1088 | -1.0929 | 4 | 0 | 16 | 55.9 |
CNN(C)C(=S)NCCO | CNN(C)C(=S)NCCO | true | CCCCC(C)C(C)CC | 163.246 | 44.5092 | -1.0806 | 3 | 3 | 23 | 47.53 | |
CC1N(C)C2=C1NSC2=N | CC1c2[nH]sc(=N)c2N1C | false | CC1CCC2C(C)C(C)C12 | N=c1s[nH]c2c1NC2 | 155.226 | 41.3424 | 1.06647 | 3 | 2 | 19 | 42.88 |
CC(=O)CC1=CC(=O)NS1 | CC(=O)Cc1cc(=O)[nH]s1 | false | CC(C)CC1CCC(C)C1 | O=c1ccs[nH]1 | 157.194 | 39.3247 | 0.5679 | 3 | 1 | 17 | 49.93 |
O=CCNCC1=CC=CS1 | O=CCNCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.222 | 42.0897 | 1.0366 | 3 | 1 | 19 | 29.1 |
O=S1(=O)OCCCN2CC12 | O=S1(=O)OCCCN2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)OCCCN2CC21 | 163.198 | 34.8498 | -0.6218 | 4 | 0 | 19 | 46.38 |
CC1CC1(C)NS(C)(=O)=O | CC1CC1(C)NS(C)(=O)=O | true | CC1CC1(C)CC(C)(C)C | C1CC1 | 163.242 | 40.1655 | 0.3341 | 2 | 1 | 23 | 46.17 |
CC(C#C)N1SC(=O)N=N1 | C#CC(C)n1nnc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1nn[nH]s1 | 155.182 | 37.713 | -0.106 | 5 | 0 | 15 | 47.78 |
C1NC(C=C1)C1=CN=NS1 | C1=CC(c2cnns2)NC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cnns2)NC1 | 153.21 | 39.7927 | 0.7386 | 4 | 1 | 17 | 37.81 |
NC1=C(C#N)C(CO)=CS1 | N#Cc1c(CO)csc1N | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.194 | 39.3692 | 0.69428 | 4 | 2 | 16 | 70.04 |
CC1=NC(=NS1)N1CCC1 | Cc1nc(N2CCC2)ns1 | false | CC1CCC(C2CCC2)C1 | c1nc(N2CCC2)ns1 | 155.226 | 41.476 | 1.05662 | 4 | 0 | 19 | 29.02 |
C1OC2CC3=NSN=C3C12 | C1c2nsnc2C2COC12 | false | C1CC2CC3CCC3C2C1 | C1c2nsnc2C2COC12 | 154.194 | 36.094 | 0.5766 | 4 | 0 | 16 | 35.01 |
CN1N=CC(CO)S1(=O)=O | CN1N=CC(CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=NN1 | 164.186 | 36.0486 | -1.3917 | 4 | 1 | 18 | 69.97 |
COC(=N)NC(=S)N(C)C | COC(=N)NC(=S)N(C)C | true | CCC(C)CC(C)C(C)C | 161.23 | 44.1564 | 0.00367 | 3 | 2 | 21 | 48.35 | |
CN1C=C(Cl)C(=C1)[N+]([O-])=O | Cn1cc(Cl)c([N+](=O)[O-])c1 | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 160.56 | 37.0774 | 1.5867 | 3 | 0 | 15 | 48.07 |
C#CCNCC1=NN=CS1 | C#CCNCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 153.21 | 40.4487 | 0.2609 | 4 | 1 | 17 | 37.81 |
CC1(N)C=CC2=CSC=C12 | CC1(N)C=Cc2cscc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2cscc2C1 | 151.234 | 44.8924 | 1.9488 | 2 | 1 | 19 | 26.02 |
NC(=S)NNCCCC=C | C=CCCCNNC(N)=S | false | CCCCCCCC(C)C | 159.258 | 47.3548 | 0.2904 | 2 | 3 | 23 | 50.08 | |
COC1CCC(O)S1(=O)=O | COC1CCC(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCCC1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
CC1=C(C=CS1)C(=C)C#N | C=C(C#N)c1ccsc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 149.218 | 43.703 | 2.5933 | 2 | 0 | 17 | 23.79 |
CC1(CO)CNNS1(=O)=O | CC1(CO)CNNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCNN1 | 166.202 | 35.549 | -1.825 | 4 | 3 | 20 | 78.43 |
CNCC1=NSC(C)=C1O | CNCc1nsc(C)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 158.226 | 41.2795 | 0.87652 | 4 | 2 | 20 | 45.15 |
OC1CCC2=C(C1)SC=N2 | OC1CCc2ncsc2C1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)CCCC2 | 155.222 | 40.1458 | 0.9927 | 3 | 1 | 19 | 33.12 |
COC1=CSN(C=N)C1=N | COc1csn(C=N)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 157.198 | 38.8974 | 0.49284 | 5 | 2 | 17 | 61.86 |
CCC1=C(C)C(Cl)=C(N)S1 | CCc1sc(N)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 175.684 | 47.8564 | 2.85452 | 2 | 1 | 20 | 26.02 |
CN1CC=C(C1)S(N)(=O)=O | CN1CC=C(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCNC1 | 162.214 | 38.6872 | -0.8958 | 3 | 1 | 20 | 63.4 |
NC1=CC=C(S1)C1CC1O | Nc1ccc(C2CC2O)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CC2)c1 | 155.222 | 42.0962 | 1.1785 | 3 | 2 | 19 | 46.25 |
NC(C(N)=O)C1=CC=NS1 | NC(=O)C(N)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.198 | 38.2368 | -0.3718 | 4 | 2 | 17 | 82 |
O=C1COC1C1=NSC=C1 | O=C1COC1c1ccsn1 | false | CC1CCC1C1CCCC1 | O=C1COC1c1ccsn1 | 155.178 | 35.814 | 0.7835 | 4 | 0 | 15 | 39.19 |
CC1=C(Cl)C=NC(N)=C1Cl | Cc1c(Cl)cnc(N)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 177.034 | 43.4064 | 2.27902 | 2 | 1 | 16 | 38.91 |
NC(=S)N(C=N)C(=C)C#C | C#CC(=C)N(C=N)C(N)=S | false | CCC(C)C(CC)C(C)C | 153.21 | 45.3811 | 0.28597 | 2 | 2 | 17 | 53.11 | |
CCC(CC)C1=CC=NS1 | CCC(CC)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.266 | 45.437 | 3.0467 | 2 | 0 | 23 | 12.89 |
CC1=NC=C(Cl)C=C1C#C | C#Cc1cc(Cl)cnc1C | false | CCC1CC(C)CCC1C | c1ccncc1 | 151.596 | 41.919 | 2.02472 | 1 | 0 | 16 | 12.89 |
O=C1NC2=C(S1)C=CCO2 | O=c1[nH]c2c(s1)C=CCO2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)C=CCO2 | 155.178 | 39.4687 | 0.842 | 3 | 1 | 15 | 42.09 |
NCC=CC1=C(N)C=CS1 | NCC=Cc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 154.238 | 46.8198 | 1.3022 | 3 | 2 | 20 | 52.04 |
NC(=S)N1CCC(C=C)=N1 | C=CC1=NN(C(N)=S)CC1 | false | CCC1CCC(C(C)C)C1 | C1=NNCC1 | 155.226 | 45.7404 | 0.4777 | 2 | 1 | 19 | 41.62 |
CCN=C1SN=C(C)N1O | CCN=c1snc(C)n1O | false | CCCC1CCC(C)C1C | N=c1[nH]cns1 | 159.214 | 38.1295 | 0.41092 | 5 | 1 | 19 | 50.41 |
CC1OS(=O)(=O)N(C)C1=C | C=C1C(C)OS(=O)(=O)N1C | false | CC1CC(C)(C)C(C)C1C | C=C1COS(=O)(=O)N1 | 163.198 | 36.3698 | 0.0954 | 3 | 0 | 19 | 46.61 |
CC(C#C)C(=O)S(O)(=O)=O | C#CC(C)C(=O)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 162.166 | 34.5526 | -0.3299 | 3 | 1 | 16 | 71.44 | |
C=C1C(CCS1(=O)=O)C#N | C=C1C(C#N)CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CCCS1(=O)=O | 157.194 | 36.6468 | 0.45838 | 3 | 0 | 17 | 57.93 |
CC=NOS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)ON=CC | false | CCCCC(C)(C)C(C)C | 163.198 | 38.9848 | 0.8721 | 4 | 0 | 19 | 55.73 | |
CCC(=C)N1C=CC(Cl)=C1 | C=C(CC)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 155.628 | 45.063 | 3.0222 | 1 | 0 | 20 | 4.93 |
C=C1COC=COS1(=O)=O | C=C1COC=COS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1COC=COS1(=O)=O | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
N=CNC1=CN=C(S1)C=O | N=CNc1cnc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.182 | 39.9079 | 0.97457 | 4 | 2 | 15 | 65.84 |
CCC1=CSN=C1C(C)=C | C=C(C)c1nscc1CC | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
CC1OCCC2=C1SN=C2 | CC1OCCc2cnsc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CCOC2 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 22.12 |
CC1C2CC3=C(N=NS3)N12 | CC1C2Cc3snnc3N12 | false | CC1C2CC3CCCC3C12 | C1c2snnc2N2CC12 | 153.21 | 39.342 | 0.6713 | 4 | 0 | 17 | 28.79 |
C#CC1CN=C2C=NSN12 | C#CC1CN=C2C=NSN21 | false | CCC1CCC2CCCC12 | C1=NSN2CCN=C12 | 151.194 | 42.845 | 0.3499 | 4 | 0 | 15 | 27.96 |
N=CC=C1NC=CS1(=O)=O | N=CC=C1NC=CS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1NC=CS1(=O)=O | 158.182 | 38.0622 | -0.03343 | 4 | 2 | 16 | 70.02 |
NC(=S)N1N=CCC1C#C | C#CC1CC=NN1C(N)=S | false | CCC1CCCC1C(C)C | C1=NNCC1 | 153.21 | 44.3544 | -0.0767 | 2 | 1 | 17 | 41.62 |
CC1CN1C1=C(C)SC=N1 | Cc1scnc1N1CC1C | false | CC1CCCC1C1CC1C | c1nc(N2CC2)cs1 | 154.238 | 43.659 | 1.66002 | 3 | 0 | 20 | 15.9 |
CC1NCC1N(C)C(N)=S | CC1NCC1N(C)C(N)=S | true | CC(C)C(C)C1CCC1C | C1CNC1 | 159.258 | 45.8011 | -0.4779 | 2 | 2 | 23 | 41.29 |
OC1C=C(CS1(=O)=O)C=C | C=CC1=CC(O)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CC1 | 160.194 | 38.0736 | -0.1544 | 3 | 1 | 18 | 54.37 |
CN(O)C(=N)C1=NSC=C1 | CN(O)C(=N)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.198 | 38.4922 | 0.78947 | 4 | 2 | 17 | 60.21 |
CC1OCOC2=C1SC=C2 | CC1OCOc2ccsc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)COCO2 | 156.206 | 39.314 | 2.1756 | 3 | 0 | 18 | 18.46 |
CCC#CC1=NC(=O)NS1 | CCC#Cc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 154.194 | 39.9037 | 0.5929 | 3 | 1 | 16 | 45.75 |
ClC1=CNC(=C1)C(=O)C#N | N#CC(=O)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 154.556 | 35.7462 | 1.37438 | 2 | 1 | 13 | 56.65 |
O=S(=O)(C#C)C1=NN=CO1 | C#CS(=O)(=O)c1nnco1 | false | CCC(C)(C)C1CCCC1 | c1nnco1 | 158.138 | 30.3168 | -0.566 | 5 | 0 | 12 | 73.06 |
NC1(CC2=NSN=C12)C#C | C#CC1(N)Cc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Cc2nsnc21 | 151.194 | 38.3114 | -0.1186 | 4 | 1 | 15 | 51.8 |
CC1=CC(CO1)S(O)(=O)=O | CC1=CC(S(=O)(=O)O)CO1 | false | CC1CCC(C(C)(C)C)C1 | C1=COCC1 | 164.182 | 35.0456 | 0.1768 | 3 | 1 | 18 | 63.6 |
NC1CCNC1S(N)(=O)=O | NC1CCNC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1CCNC1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 98.21 |
OS(=O)(=O)C=CCCC=C | C=CCCC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 162.21 | 40.1196 | 1.3541 | 2 | 1 | 20 | 54.37 | |
CC(=C)OC1=NSC=C1N | C=C(C)Oc1nscc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.21 | 41.9684 | 1.6377 | 4 | 1 | 18 | 48.14 |
CC1ON=CC1S(C)(=O)=O | CC1ON=CC1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NOCC1 | 163.198 | 37.6708 | -0.1959 | 4 | 0 | 19 | 55.73 |
ClC1=COC2=C1C=CCO2 | Clc1coc2c1C=CCO2 | false | CC1CCC2CCCCC12 | C1=Cc2ccoc2OC1 | 156.568 | 38.247 | 2.3386 | 2 | 0 | 15 | 22.37 |
CS(=O)(=O)N(N)C1CC1O | CS(=O)(=O)N(N)C1CC1O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 166.202 | 35.282 | -1.7451 | 4 | 2 | 20 | 83.63 |
CC1=CC(OS1(=O)=O)C#N | CC1=CC(C#N)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCO1 | 159.166 | 33.1628 | 0.14238 | 4 | 0 | 15 | 67.16 |
CC(C#CC=C)S(C)(=O)=O | C=CC#CC(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 158.222 | 42.2788 | 0.6089 | 2 | 0 | 20 | 34.14 | |
O1C=CC=CC2=CSC=C12 | C1=COc2cscc2C=C1 | false | C1CCC2CCCC2CC1 | C1=COc2cscc2C=C1 | 150.202 | 43.121 | 2.6674 | 2 | 0 | 16 | 9.23 |
O=C1SC=CN1C1COC1 | O=c1sccn1C1COC1 | false | CC1CCCC1C1CCC1 | O=c1sccn1C1COC1 | 157.194 | 38.435 | 0.4811 | 4 | 0 | 17 | 31.23 |
CCC1CS(=O)(=O)C1C#N | CCC1CS(=O)(=O)C1C#N | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 159.21 | 36.9688 | 0.33318 | 3 | 0 | 19 | 57.93 |
CCCC1=C(O)NC(=N)S1 | CCCc1sc(=N)[nH]c1O | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 158.226 | 40.1842 | 1.21377 | 3 | 3 | 20 | 59.87 |
ONC(=S)N1NCCC1=C | C=C1CCNN1C(=S)NO | false | CCC(C)C1CCCC1C | C=C1CCNN1 | 159.214 | 41.1189 | -0.0259 | 3 | 3 | 19 | 47.53 |
N=C1NC(=S)NCC2CC12 | N=C1NC(=S)NCC2CC12 | true | CC1CCC2CC2C(C)C1 | N=C1NC(=S)NCC2CC12 | 155.226 | 43.0601 | 0.07747 | 2 | 3 | 19 | 47.91 |
OC1CC1C1=C(O)SC=C1 | Oc1sccc1C1CC1O | false | CC1CCCC1C1CC1C | c1cc(C2CC2)cs1 | 156.206 | 39.3486 | 1.3019 | 3 | 2 | 18 | 40.46 |
CS(=O)(=O)C1=C(N)N=CO1 | CS(=O)(=O)c1ocnc1N | false | CC1CCCC1C(C)(C)C | c1cocn1 | 162.17 | 34.0252 | -0.3397 | 5 | 1 | 16 | 86.19 |
CC(C(O)=O)C1=CC=NS1 | CC(C(=O)O)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.194 | 38.1648 | 1.3312 | 3 | 1 | 17 | 50.19 |
CCCNC(=S)N(C)OC | CCCNC(=S)N(C)OC | true | CCCCC(C)C(C)CC | 162.258 | 45.6637 | 0.7641 | 2 | 1 | 24 | 24.5 | |
O=S1(=O)OCC2NCC=C12 | O=S1(=O)OCC2NCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2NCC=C21 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 55.4 |
CC12OC1S(=O)(=O)OC=C2 | CC12C=COS(=O)(=O)C1O2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)OC=CC2OC21 | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 55.9 |
CC1=CN(C(N)=S)C(=N)O1 | Cc1cn(C(N)=S)c(=N)o1 | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]cco1 | 157.198 | 39.4731 | -0.03931 | 4 | 2 | 17 | 67.94 |
OC1=C2CNC2=C(S1)C#N | N#Cc1sc(O)c2c1NC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 152.178 | 38.0255 | 1.25088 | 4 | 2 | 14 | 56.05 |
CCNN(CC=C)C(N)=S | C=CCN(NCC)C(N)=S | false | CCCC(CCC)C(C)C | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 | |
NC(=S)NCC1(CC1)C=O | NC(=S)NCC1(C=O)CC1 | false | CCC1(CCC(C)C)CC1 | C1CC1 | 158.226 | 42.5191 | -0.2013 | 2 | 2 | 20 | 55.12 |
CC1(CNS(=O)(=O)N1)C#N | CC1(C#N)CNS(=O)(=O)N1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)NCCN1 | 161.186 | 34.0762 | -1.29372 | 3 | 2 | 17 | 81.99 |
CCCC(C)C1=NSC=C1 | CCCC(C)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.266 | 45.437 | 3.0467 | 2 | 0 | 23 | 12.89 |
CNC1C(O)C2=CSC=C12 | CNC1c2cscc2C1O | false | CCC1C(C)C2CCCC12 | c1scc2c1CC2 | 155.222 | 41.0795 | 1.0556 | 3 | 2 | 19 | 32.26 |
Subsets and Splits
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