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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CN2C=NN=C2C=C1 | Clc1ccc2nncn2c1 | false | CC1CCC2CCCC2C1 | c1ccn2cnnc2c1 | 153.572 | 37.997 | 1.3827 | 3 | 0 | 14 | 30.19 |
C=CCS(=O)(=O)C1CCN1 | C=CCS(=O)(=O)C1CCN1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CC1CNS(=O)(=O)C(=N)N1 | CC1CNS(=O)(=O)C(=N)N1 | true | CC1CCC(C)(C)C(C)C1 | N=C1NCCNS1(=O)=O | 163.202 | 37.2469 | -1.16773 | 3 | 3 | 19 | 82.05 |
C#CC1=NN=C(S1)C1CN1 | C#Cc1nnc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1nnc(C2CN2)s1 | 151.194 | 38.5877 | 0.1637 | 4 | 1 | 15 | 47.72 |
CC(C)=CCC1=NSC=C1 | CC(C)=CCc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
NC1=CC=C(S1)C(=O)C#N | N#CC(=O)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.178 | 38.6749 | 1.03658 | 4 | 1 | 14 | 66.88 |
N1C=CC2=C(SN=C2)C=N1 | C1=Cc2cnsc2C=NN1 | false | C1CCC2CCCC2CC1 | C1=Cc2cnsc2C=NN1 | 151.194 | 41.8777 | 1.0509 | 4 | 1 | 15 | 37.28 |
NC(=N)C1NS(=O)(=O)C=C1 | N=C(N)C1C=CS(=O)(=O)N1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 161.186 | 36.8976 | -1.26233 | 3 | 3 | 17 | 96.04 |
ON=C1C2CN2CS1(=O)=O | O=S1(=O)CN2CC2C1=NO | false | CCC1C2CC2CC1(C)C | N=C1C2CN2CS1(=O)=O | 162.17 | 33.5023 | -1.1558 | 5 | 1 | 16 | 69.74 |
NN1CCC2(CO2)S1(=O)=O | NN1CCC2(CO2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)NCCC12CO2 | 164.186 | 33.1132 | -1.3779 | 4 | 1 | 18 | 75.93 |
CCC1CNCS(=O)(=O)N1 | CCC1CNCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNCCN1 | 164.23 | 39.0042 | -0.7549 | 3 | 2 | 22 | 58.2 |
C=COC1=NNC(=S)NC1 | C=COC1=NNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NCC=NN1 | 157.198 | 42.4534 | -0.0623 | 3 | 2 | 17 | 45.65 |
C1CC=CC2=NSN=C2O1 | C1=Cc2nsnc2OCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2nsnc2OCC1 | 154.194 | 39.055 | 1.3338 | 4 | 0 | 16 | 35.01 |
CC#CC1=CNC(=S)NC1 | CC#CC1=CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NC=CCN1 | 152.222 | 45.2694 | 0.3713 | 1 | 2 | 18 | 24.06 |
ClC1=CN(NCC#C)C=C1 | C#CCNn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 154.6 | 42.5027 | 1.3182 | 2 | 1 | 17 | 16.96 |
NS(=O)(=O)N1CC(C1)C#C | C#CC1CN(S(N)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 160.198 | 37.0032 | -1.2451 | 2 | 1 | 18 | 63.4 |
CNN=C1CC=CS1(=O)=O | CNN=C1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1CC=CS1(=O)=O | 160.198 | 39.1715 | -0.1485 | 4 | 1 | 18 | 58.53 |
COC1=C(SC=C1O)C#C | C#Cc1scc(O)c1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.19 | 40.4708 | 1.4436 | 3 | 1 | 16 | 29.46 |
C=C1COC(=C)S(=O)(=O)N1 | C=C1COC(=C)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | C=C1COC(=C)S(=O)(=O)N1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
CONS(=O)(=O)CC(C)N | CONS(=O)(=O)CC(C)N | true | CCCC(C)(C)CC(C)C | 168.218 | 37.5809 | -1.1856 | 4 | 2 | 22 | 81.42 | |
CCS(=O)(=O)CNCCO | CCS(=O)(=O)CNCCO | true | CCCCCC(C)(C)CC | 167.23 | 39.4163 | -1.0395 | 4 | 2 | 23 | 66.4 | |
CC1C=C(C)C(O)S1(=O)=O | CC1=CC(C)S(=O)(=O)C1O | false | CC1CC(C)C(C)(C)C1C | O=S1(=O)CC=CC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
CCC1(CC1C)S(N)(=O)=O | CCC1(S(N)(=O)=O)CC1C | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
O=C1SN2CC=COC2=C1 | O=c1cc2n(s1)CC=CO2 | false | CC1CC2CCCCC2C1 | O=c1cc2n(s1)CC=CO2 | 155.178 | 38.347 | 0.8159 | 4 | 0 | 15 | 31.23 |
O=CN1C2CCC2NC1=S | O=CN1C(=S)NC2CCC21 | false | CCC1C(C)CC2CCC21 | S=C1NC2CCC2N1 | 156.21 | 40.4467 | -0.1361 | 2 | 1 | 18 | 32.34 |
CC=C(O)C1=CNSC1=O | CC=C(O)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 157.194 | 41.2195 | 1.3552 | 3 | 2 | 17 | 53.09 |
S=C1NCCC(N1)C1CC1 | S=C1NCCC(C2CC2)N1 | false | CC1CCCC(C2CC2)C1 | S=C1NCCC(C2CC2)N1 | 156.254 | 44.8654 | 0.6328 | 1 | 2 | 22 | 24.06 |
NN(C=CC1CC1)C(N)=S | NC(=S)N(N)C=CC1CC1 | false | CC(C)C(C)CCC1CC1 | C1CC1 | 157.242 | 44.6758 | 0.3294 | 2 | 2 | 21 | 55.28 |
CNC=C(NC(N)=S)C=O | CNC=C(C=O)NC(N)=S | false | CCCC(CC)CC(C)C | 159.214 | 43.1278 | -0.9207 | 3 | 3 | 19 | 67.15 | |
NC(=N)CC1=C(Cl)C=CO1 | N=C(N)Cc1occc1Cl | false | CC(C)CC1CCCC1C | c1ccoc1 | 158.588 | 39.3361 | 1.41147 | 2 | 2 | 17 | 63.01 |
O=CC1=CN2N=CSC2=N1 | O=Cc1cn2ncsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2ncsc2n1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
OC1CNC2=C1C=C(O)S2 | Oc1cc2c(s1)NCC2O | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)NCC2 | 157.194 | 39.4333 | 0.9126 | 4 | 3 | 17 | 52.49 |
CC1CC2=C(N1)SC(=O)N2 | CC1Cc2[nH]c(=O)sc2N1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)NCC2 | 156.21 | 41.7284 | 0.7929 | 3 | 2 | 18 | 44.89 |
CNCS(=O)(=O)CC=NO | CNCS(=O)(=O)CC=NO | true | CCCCC(C)(C)CCC | 166.202 | 37.992 | -0.9619 | 5 | 2 | 20 | 78.76 | |
CCCN(C)C(=S)NC=C | C=CNC(=S)N(C)CCC | false | CCCC(C)C(C)CCC | 158.27 | 48.8517 | 1.3462 | 1 | 1 | 24 | 15.27 | |
CCC(=N)N1SC(=O)C=N1 | CCC(=N)n1ncc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cn[nH]s1 | 157.198 | 39.7897 | 0.54017 | 5 | 1 | 17 | 58.74 |
CNCC#CS(=O)(=O)CO | CNCC#CS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 163.198 | 37.7083 | -1.4687 | 4 | 2 | 19 | 66.4 | |
CC1=C(Cl)C2=NN=CN2S1 | Cc1sn2cnnc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2nncn2s1 | 173.628 | 40.611 | 1.75262 | 4 | 0 | 14 | 30.19 |
ClC1=CNC2=C1CCOC2 | Clc1c[nH]c2c1CCOC2 | false | CC1CCC2CCCCC12 | c1cc2c([nH]1)COCC2 | 157.6 | 39.1627 | 1.7408 | 1 | 1 | 18 | 25.02 |
CC1=CN(C=C1O)C(N)=S | Cc1cn(C(N)=S)cc1O | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 156.21 | 43.0172 | 0.59382 | 3 | 2 | 18 | 51.18 |
CCC(C(N)=N)S(N)(=O)=O | CCC(C(=N)N)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 165.218 | 39.1003 | -1.01053 | 3 | 3 | 21 | 110.03 | |
CC1=C(SC(=O)N1)N1CC1 | Cc1[nH]c(=O)sc1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1[nH]cc(N2CC2)s1 | 156.21 | 41.8897 | 0.56482 | 3 | 1 | 18 | 35.87 |
NC1=CNC2=C1C(Cl)=CS2 | Nc1c[nH]c2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2[nH]1 | 172.64 | 45.5981 | 2.465 | 2 | 2 | 15 | 41.81 |
CC1=COC2=C(C1)SC=N2 | CC1=COc2ncsc2C1 | false | CC1CCC2CCCC2C1 | C1=COc2ncsc2C1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
CC(CN)NC1=NSC=C1 | CC(CN)Nc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.242 | 44.2531 | 0.9022 | 4 | 2 | 21 | 50.94 |
OCC1=CSC(O)=C1C#C | C#Cc1c(CO)csc1O | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.19 | 39.8416 | 0.9273 | 3 | 2 | 16 | 40.46 |
CC1=C(OCCN)SC=N1 | Cc1ncsc1OCCN | false | CCCCC1CCCC1C | c1cscn1 | 158.226 | 41.4004 | 0.78902 | 4 | 1 | 20 | 48.14 |
CCN(NC)S(=O)(=O)C#C | C#CS(=O)(=O)N(CC)NC | false | CCC(CC)C(C)(C)CC | 162.214 | 39.1925 | -0.6368 | 3 | 1 | 20 | 49.41 | |
CCNC(=S)N(O)C(C)=N | CCNC(=S)N(O)C(C)=N | true | CCCC(C)C(C)C(C)C | 161.23 | 43.3009 | 0.56917 | 3 | 3 | 21 | 59.35 | |
CC1=CC(NC(N)=S)=CN1 | Cc1cc(NC(N)=S)c[nH]1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 155.226 | 45.9378 | 0.97862 | 1 | 3 | 19 | 53.84 |
CC1=C(NC(N)=S)NC=C1 | Cc1cc[nH]c1NC(N)=S | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 155.226 | 45.9378 | 0.97862 | 1 | 3 | 19 | 53.84 |
CON1C(=S)NCC1=NC | CN=C1CNC(=S)N1OC | false | CCC1CCC(C)C1CC | N=C1CNC(=S)N1 | 159.214 | 42.8077 | -0.2338 | 3 | 1 | 19 | 36.86 |
CCC1NC1C1=NC=NS1 | CCC1NC1c1ncns1 | false | CCC1CC1C1CCCC1 | c1nsc(C2CN2)n1 | 155.226 | 39.8647 | 0.961 | 4 | 1 | 19 | 47.72 |
CC(=C)ON1C=NSC1=N | C=C(C)On1cnsc1=N | false | CC(C)CC1CCCC1C | N=c1[nH]cns1 | 157.198 | 37.3527 | 0.38627 | 5 | 1 | 17 | 50.9 |
O=S1(=O)N=CN2NCCC12 | O=S1(=O)N=CN2NCCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=CN2NCCC21 | 161.186 | 35.6585 | -1.1055 | 4 | 1 | 17 | 61.77 |
NC1=NC=C(CCC#C)S1 | C#CCCc1cnc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 152.222 | 43.6804 | 1.2911 | 3 | 1 | 18 | 38.91 |
C#CC1=NSC(CC#N)=N1 | C#Cc1nsc(CC#N)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 149.178 | 37.161 | 0.58548 | 4 | 0 | 13 | 49.57 |
OC1CCCNS(=O)(=O)C1 | O=S1(=O)CC(O)CCCN1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCCCN1 | 165.214 | 37.0303 | -0.9395 | 3 | 2 | 21 | 66.4 |
OCCON1C=CC(Cl)=C1 | OCCOn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 161.588 | 37.9748 | 0.5624 | 3 | 1 | 18 | 34.39 |
CC1=COS(=O)(=O)C(=C)O1 | C=C1OC(C)=COS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1OC=COS1(=O)=O | 162.166 | 33.9868 | 0.6955 | 4 | 0 | 16 | 52.6 |
CN1NCC=C(C)NC1=S | CC1=CCNN(C)C(=S)N1 | false | CC1CCCC(C)C(C)C1 | S=C1NC=CCNN1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
CCC(=C)C1=CC(O)=CS1 | C=C(CC)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.234 | 45.3088 | 2.8769 | 2 | 1 | 20 | 20.23 |
ClC1=CN(N=C1)C(=N)C#N | N#CC(=N)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 154.56 | 35.9747 | 0.88545 | 4 | 1 | 13 | 65.46 |
NC(=N)N1C=CCS1(=O)=O | N=C(N)N1C=CCS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)CC=CN1 | 161.186 | 36.6799 | -0.96103 | 3 | 2 | 17 | 87.25 |
CC(=O)C1=CN=CS1(=O)=O | CC(=O)C1=CN=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CN=C1 | 159.166 | 36.1758 | -0.1265 | 4 | 0 | 15 | 63.57 |
NC(=N)S(=O)(=O)C1COC1 | N=C(N)S(=O)(=O)C1COC1 | false | CC(C)C(C)(C)C1CCC1 | C1COC1 | 164.186 | 35.4409 | -1.30653 | 4 | 2 | 18 | 93.24 |
CCNC1=C(N=CS1)C#C | C#Cc1ncsc1NCC | false | CCCC1CCCC1CC | c1cscn1 | 152.222 | 44.2127 | 1.5562 | 3 | 1 | 18 | 24.92 |
NC(=S)N1C2C1C1CC2C1 | NC(=S)N1C2C3CC(C3)C21 | false | CC(C)C1C2C3CC(C3)C12 | C1C2CC1C1NC21 | 154.238 | 42.4144 | 0.3226 | 1 | 1 | 20 | 29.03 |
CN(C)C(=S)NC=CC=C | C=CC=CNC(=S)N(C)C | false | CCCCCC(C)C(C)C | 156.254 | 48.7577 | 1.1222 | 1 | 1 | 22 | 15.27 | |
O=CC1CN1C1=CSN=C1 | O=CC1CN1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1N1CC1 | 154.194 | 39.312 | 0.5306 | 4 | 0 | 16 | 32.97 |
CN1CCC(=N)NS1(=O)=O | CN1CCC(=N)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | N=C1CCNS(=O)(=O)N1 | 163.202 | 37.0292 | -0.86643 | 3 | 2 | 19 | 73.26 |
CC1=C(Cl)C(=NN1)[N+]([O-])=O | Cc1[nH]nc([N+](=O)[O-])c1Cl | false | CC(C)C1CCC(C)C1C | c1cn[nH]c1 | 161.548 | 34.9891 | 1.27972 | 3 | 1 | 14 | 71.82 |
CC(O)CNS(=O)(=O)CN | CC(O)CNS(=O)(=O)CN | true | CCC(C)(C)CCC(C)C | 168.218 | 37.6577 | -1.7972 | 4 | 3 | 22 | 92.42 | |
CCOC=CNC(=S)NC | CCOC=CNC(=S)NC | true | CCCCCCC(C)CC | 160.242 | 45.5594 | 0.588 | 2 | 2 | 22 | 33.29 | |
C#CC1=NSC2=C1C=CN2 | C#Cc1nsc2[nH]ccc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2[nH]1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
O=CNC=CC1=CSC=C1 | O=CNC=Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 153.206 | 42.5527 | 1.4648 | 2 | 1 | 17 | 29.1 |
CC1=NC(NS1)=NCC=O | Cc1nc(=NCC=O)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1ncs[nH]1 | 157.198 | 37.6957 | -0.12078 | 4 | 1 | 17 | 58.11 |
COC1=C(SC=C1)C#CC | CC#Cc1sccc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 43.423 | 2.1281 | 2 | 0 | 18 | 9.23 |
CCC12CC1S(=O)(=O)NC2 | CCC12CNS(=O)(=O)C1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)NCC2CC21 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
O=S1(=O)COC2CC2CO1 | O=S1(=O)COC2CC2CO1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)COC2CC2CO1 | 164.182 | 32.7188 | -0.291 | 4 | 0 | 18 | 52.6 |
S=C1NNCC(N1)C1CC1 | S=C1NNCC(C2CC2)N1 | false | CC1CCCC(C2CC2)C1 | S=C1NNCC(C2CC2)N1 | 157.242 | 43.3841 | -0.2527 | 2 | 3 | 21 | 36.09 |
CC=CCC1=CC=C(O)S1 | CC=CCc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.234 | 44.5018 | 2.5723 | 2 | 1 | 20 | 20.23 |
C=NNC(=S)NCCC#N | C=NNC(=S)NCCC#N | true | CCCCCC(C)CCC | 156.214 | 43.5154 | -0.02022 | 3 | 2 | 18 | 60.21 | |
CC=CC1=CSC(N1)=NO | CC=Cc1csc(=NO)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 156.21 | 40.7272 | 1.3992 | 3 | 2 | 18 | 48.38 |
O=S1(=O)CCNC1C1CN1 | O=S1(=O)CCNC1C1CN1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)CCNC1C1CN1 | 162.214 | 37.3682 | -1.6977 | 4 | 2 | 20 | 68.11 |
OCS(=O)(=O)C(C=O)C#C | C#CC(C=O)S(=O)(=O)CO | false | CCC(CC)C(C)(C)CC | 162.166 | 34.6906 | -1.4483 | 4 | 1 | 16 | 71.44 | |
C=CC1=C2C=NNC2=NS1 | C=Cc1snc2[nH]ncc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2nscc12 | 151.194 | 41.8567 | 1.6624 | 3 | 1 | 15 | 41.57 |
NC1C=CN(C=C1)C(N)=S | NC(=S)N1C=CC(N)C=C1 | false | CC1CCC(C(C)C)CC1 | C1=CNC=CC1 | 155.226 | 44.8798 | -0.0997 | 2 | 2 | 19 | 55.28 |
CC1C2CS(=O)(=O)C1(C)N2 | CC1C2CS(=O)(=O)C1(C)N2 | true | CC1C2CC(C)(C)C1(C)C2 | O=S1(=O)CC2CC1N2 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
CC12CC(CS1(=O)=O)C2=O | CC12CC(CS1(=O)=O)C2=O | true | CC1C2CC(C)(C)C1(C)C2 | O=C1C2CC1S(=O)(=O)C2 | 160.194 | 35.3058 | -0.2375 | 3 | 0 | 18 | 51.21 |
CNC1=C(Cl)C(C=C)=NN1 | C=Cc1n[nH]c(NC)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 157.604 | 43.2354 | 1.7478 | 2 | 2 | 18 | 40.71 |
CN(N)S(=O)(=O)CN1CC1 | CN(N)S(=O)(=O)CN1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CN1 | 165.218 | 37.3102 | -1.6052 | 4 | 1 | 21 | 66.41 |
OCC1CCC(O)S1(=O)=O | O=S1(=O)C(O)CCC1CO | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCCC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
OC1CNC(=S)NC(=C)C1 | C=C1CC(O)CNC(=S)N1 | false | CC1CCC(C)CC(C)C1 | C=C1CCCNC(=S)N1 | 158.226 | 43.5002 | -0.2712 | 2 | 3 | 20 | 44.29 |
CC1=C2C(Cl)=CSC2=NN1 | Cc1[nH]nc2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2c[nH]nc2s1 | 172.64 | 43.7177 | 2.58622 | 2 | 1 | 15 | 28.68 |
CN(C)S(=O)(=O)C=CC#N | CN(C)S(=O)(=O)C=CC#N | true | CCCCC(C)(C)C(C)C | 160.198 | 37.3598 | -0.08492 | 3 | 0 | 18 | 61.17 | |
C=CC(=O)C1CS(=O)(=O)N1 | C=CC(=O)C1CS(=O)(=O)N1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 161.182 | 35.9145 | -0.9569 | 3 | 1 | 17 | 63.24 |
CCN1SC=NC1=NC=O | CCn1scnc1=NC=O | false | CCCC1CCCC1CC | N=c1ncs[nH]1 | 157.198 | 37.405 | 0.0216 | 4 | 0 | 17 | 47.25 |
C1OCC(O1)C1=CC=NS1 | c1cc(C2COCO2)sn1 | false | C1CCC(C2CCCC2)C1 | c1cc(C2COCO2)sn1 | 157.194 | 36.759 | 1.1885 | 4 | 0 | 17 | 31.35 |
C=CC1NC(C=C)S1(=O)=O | C=CC1NC(C=C)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CNC1 | 159.21 | 40.0255 | 0.0286 | 3 | 1 | 19 | 46.17 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.