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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1=C(Cl)C(N)=C(N)N1 | COc1[nH]c(N)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 41.1795 | 0.8411 | 3 | 3 | 18 | 77.06 |
NC(=S)NCC(C=C)C=O | C=CC(C=O)CNC(N)=S | false | CCC(CC)CCC(C)C | 158.226 | 44.5391 | -0.1793 | 2 | 2 | 20 | 55.12 | |
C1CC(C1)NC1=NSC=C1 | c1cc(NC2CCC2)ns1 | false | C1CCC(CC2CCC2)C1 | c1cc(NC2CCC2)ns1 | 154.238 | 43.3757 | 2.1075 | 3 | 1 | 20 | 24.92 |
C1C2CC1C1=C(N2)SC=N1 | c1nc2c(s1)NC1CC2C1 | false | C1CC2CC3CC(C3)C2C1 | c1nc2c(s1)NC1CC2C1 | 152.222 | 41.4997 | 1.8146 | 3 | 1 | 18 | 24.92 |
CCN1C(=O)SC=C1CC | CCc1csc(=O)n1CC | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 157.238 | 43.631 | 1.4921 | 3 | 0 | 21 | 22 |
O=C1SNC2=C1C=CNC2 | O=c1s[nH]c2c1C=CNC2 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2c1C=CNC2 | 154.194 | 40.8134 | 0.5103 | 3 | 2 | 16 | 44.89 |
CCN1SC(C=O)=CC1=N | CCn1sc(C=O)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 156.21 | 39.2252 | 0.86147 | 4 | 1 | 18 | 45.85 |
CC(C)(CCO)NC(N)=S | CC(C)(CCO)NC(N)=S | true | CCCC(C)(C)CC(C)C | 162.258 | 45.7029 | -0.0194 | 2 | 3 | 24 | 58.28 | |
O=S1(=O)NC2COCCC12 | O=S1(=O)NC2COCCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)NC2COCCC21 | 163.198 | 35.0675 | -0.9231 | 3 | 1 | 19 | 55.4 |
C1CC1C#CC1=CSC=C1 | C(#CC1CC1)c1ccsc1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CC1)c1ccsc1 | 148.23 | 43.921 | 2.5096 | 1 | 0 | 18 | 0 |
NCC1=CSC(N)=C1CN | NCc1csc(N)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.242 | 44.5142 | 0.2477 | 4 | 3 | 21 | 78.06 |
NC1=CN=C(CCC=O)S1 | Nc1cnc(CCC=O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 40.9114 | 0.8568 | 4 | 1 | 18 | 55.98 |
COC(C)C1=NC(C)=CS1 | COC(C)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.238 | 42.275 | 2.15892 | 3 | 0 | 21 | 22.12 |
O=S1(=O)C2CC1(CO2)C#C | C#CC12COC(C1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2COC1C2 | 158.178 | 34.8408 | -0.4668 | 3 | 0 | 16 | 43.37 |
CC1=CNC=CNS1(=O)=O | CC1=CNC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CNC=CN1 | 160.198 | 38.0882 | -0.1585 | 3 | 2 | 18 | 58.2 |
[O-][N+](=O)C1=CC=CC=C1Cl | O=[N+]([O-])c1ccccc1Cl | false | CC(C)C1CCCCC1C | c1ccccc1 | 157.556 | 38.1064 | 2.2482 | 2 | 0 | 14 | 43.14 |
O=CCC1=NSC=C1C#C | C#Cc1csnc1CC=O | false | CCCC1CCCC1CC | c1cnsc1 | 151.19 | 39.817 | 0.8658 | 3 | 0 | 15 | 29.96 |
OS(=O)(=O)C(C=C)=NN=C | C=CC(=NN=C)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 162.17 | 38.7296 | 0.0743 | 4 | 1 | 16 | 79.09 | |
CCCOS(=O)(=O)C(C)=O | CCCOS(=O)(=O)C(C)=O | true | CCCCC(C)(C)C(C)C | 166.198 | 35.8438 | 0.2893 | 4 | 0 | 20 | 60.44 | |
C=CC1OCC2=C1SN=C2 | C=CC1OCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1COC2 | 153.206 | 39.841 | 1.9004 | 3 | 0 | 17 | 22.12 |
NCC(N)CC1=CN=CS1 | NCC(N)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.242 | 42.8478 | -0.0284 | 4 | 2 | 21 | 64.93 |
C=CC=CC1=CNC(=N)S1 | C=CC=Cc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 152.222 | 43.7554 | 1.75487 | 2 | 2 | 18 | 39.64 |
O=C1CC2C1OCS2(=O)=O | O=C1CC2C1OCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1CC2C1OCS2(=O)=O | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 60.44 |
CCN=C1SNC(C=C)=N1 | C=Cc1nc(=NCC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 155.226 | 42.6597 | 1.0348 | 3 | 1 | 19 | 41.04 |
C=CCC(=O)C1=NSN=C1 | C=CCC(=O)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 154.194 | 39.0535 | 1.2969 | 4 | 0 | 16 | 42.85 |
CNC(=S)N1CC(C)C=C1 | CNC(=S)N1C=CC(C)C1 | false | CCC(C)C1CCC(C)C1 | C1=CNCC1 | 156.254 | 46.6677 | 0.9561 | 1 | 1 | 22 | 15.27 |
CCC1(CCC1)S(N)(=O)=O | CCC1(S(N)(=O)=O)CCC1 | false | CCC1(C(C)(C)C)CCC1 | C1CCC1 | 163.242 | 39.9802 | 0.6076 | 2 | 1 | 23 | 60.16 |
CC1=NCCN1C(=S)NO | CC1=NCCN1C(=S)NO | true | CCC(C)C1CCCC1C | C1=NCCN1 | 159.214 | 42.2022 | -0.0159 | 3 | 2 | 19 | 47.86 |
CC1(CN1S(C)(=O)=O)C#N | CC1(C#N)CN1S(C)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CN1 | 160.198 | 35.5678 | -0.45612 | 3 | 0 | 18 | 60.94 |
CC1=C(C)C2=NN=CN2S1 | Cc1sn2cnnc2c1C | false | CC1CC2CCCC2C1C | c1cc2nncn2s1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
COCC1NC2=NSC=C12 | COCC1Nc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CN2 | 156.21 | 40.3537 | 1.2561 | 4 | 1 | 18 | 34.15 |
CC(C)N=C1NC(=O)NS1 | CC(C)N=c1[nH]c(=O)[nH]s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]c(=O)[nH]s1 | 159.214 | 39.9894 | 0.0736 | 3 | 2 | 19 | 61.01 |
O=S(=O)(C#N)C#CC1CO1 | N#CS(=O)(=O)C#CC1CO1 | false | CCC(C)(C)CCC1CC1 | C1CO1 | 157.15 | 32.0488 | -0.75802 | 4 | 0 | 13 | 70.46 |
CC(=C)C1=NC(C)=C(C)S1 | C=C(C)c1nc(C)c(C)s1 | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 153.25 | 46.296 | 2.79304 | 2 | 0 | 21 | 12.89 |
CC1=C2C(N)CCC2=CS1 | Cc1scc2c1C(N)CC2 | false | CC1CCC2CCC(C)C12 | c1scc2c1CCC2 | 153.25 | 44.3054 | 2.00252 | 2 | 1 | 21 | 26.02 |
CCC(C)COS(C)(=O)=O | CCC(C)COS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.242 | 40.2508 | 1.0087 | 3 | 0 | 24 | 43.37 | |
CC1=C(CO)SC(C=O)=C1 | Cc1cc(C=O)sc1CO | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.206 | 40.3663 | 1.36132 | 3 | 1 | 18 | 37.3 |
CC(C)(C)C1=CNC(=N)S1 | CC(C)(C)c1c[nH]c(=N)s1 | false | CC1CCC(C(C)(C)C)C1 | N=c1[nH]ccs1 | 156.254 | 43.2244 | 1.85317 | 2 | 2 | 22 | 39.64 |
NC1=C(CON=C)SC=N1 | C=NOCc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 40.8644 | 0.8575 | 5 | 1 | 17 | 60.5 |
O=S1(=O)CNC1CCC#N | N#CCCC1NCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 160.198 | 35.5575 | -0.40822 | 4 | 1 | 18 | 69.96 |
COC1=C(N)C(Cl)=CN1C | COc1c(N)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 41.3874 | 1.2693 | 3 | 1 | 19 | 40.18 |
CC1CS(=O)(=O)CC11CO1 | CC1CS(=O)(=O)CC12CO2 | false | CC1CC(C)(C)CC12CC2 | O=S1(=O)CCC2(CO2)C1 | 162.21 | 36.5008 | -0.1801 | 3 | 0 | 20 | 46.67 |
CC1=C(CC(O)=O)C=NS1 | Cc1sncc1CC(=O)O | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.194 | 38.1908 | 1.07862 | 3 | 1 | 17 | 50.19 |
CC1C(=O)C(N)=CS1(=O)=O | CC1C(=O)C(N)=CS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | O=C1C=CS(=O)(=O)C1 | 161.182 | 35.6592 | -0.8275 | 4 | 1 | 17 | 77.23 |
CCCC1=C(N)SC(=O)N1 | CCCc1[nH]c(=O)sc1N | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 158.226 | 43.3471 | 0.9711 | 3 | 2 | 20 | 58.88 |
ClC1=CNC(CON=C)=C1 | C=NOCc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 158.588 | 40.1407 | 1.8003 | 2 | 1 | 17 | 37.38 |
O=S1(=O)CCC2CN2N=C1 | O=S1(=O)C=NN2CC2CC1 | false | CC1(C)CCC2CC2CC1 | O=S1(=O)C=NN2CC2CC1 | 160.198 | 37.3898 | -0.5676 | 4 | 0 | 18 | 49.51 |
CC(CC(C)=O)NC(N)=S | CC(=O)CC(C)NC(N)=S | false | CC(C)CC(C)CC(C)C | 160.242 | 44.6811 | 0.1872 | 2 | 2 | 22 | 55.12 | |
CC(=N)N(O)S(=O)(=O)C#C | C#CS(=O)(=O)N(O)C(C)=N | false | CCC(C)(C)C(C)C(C)C | 162.17 | 34.779 | -0.40473 | 4 | 2 | 16 | 81.46 | |
OCC=CNC(=S)NN=C | C=NNC(=S)NC=CCO | false | CCCCCC(C)CCC | 159.214 | 44.6442 | -0.4279 | 3 | 3 | 19 | 56.65 | |
CCN(CC#C)C(=S)NN | C#CCN(CC)C(=S)NN | false | CCCC(CC)C(C)CC | 157.242 | 46.0011 | -0.3103 | 2 | 2 | 21 | 41.29 | |
CCCS(=O)(=O)OC1CC1 | CCCS(=O)(=O)OC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
NC(=S)N1CC=CNC1=O | NC(=S)N1CC=CNC1=O | true | CC(C)C1CCCCC1C | O=C1NC=CCN1 | 157.198 | 41.1631 | -0.2311 | 2 | 2 | 17 | 58.36 |
CN1CC1C1=CSC=C1Cl | CN1CC1c1cscc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CN2)cs1 | 173.668 | 44.7 | 2.388 | 2 | 0 | 18 | 3.01 |
N=C1NSC(C=CC#N)=N1 | N#CC=Cc1nc(=N)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1ncs[nH]1 | 152.182 | 36.9664 | 0.48745 | 4 | 2 | 14 | 76.32 |
C1C2C=CC3=C(C=CS3)C12 | C1=CC2CC2c2ccsc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2CC2c2ccsc21 | 148.23 | 44.201 | 2.8784 | 1 | 0 | 18 | 0 |
CC1CC1CN(N)C(N)=S | CC1CC1CN(N)C(N)=S | true | CC(C)C(C)CC1CC1C | C1CC1 | 159.258 | 44.9498 | 0.0617 | 2 | 2 | 23 | 55.28 |
O=S1(=O)CCC2=COC=C12 | O=S1(=O)CCc2cocc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2cocc21 | 158.178 | 34.4648 | 0.6094 | 3 | 0 | 16 | 47.28 |
CC(C#C)C(=C)S(O)(=O)=O | C#CC(C)C(=C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 160.194 | 38.6856 | 0.6572 | 2 | 1 | 18 | 54.37 | |
CC1=CC(Cl)=C(Cl)C=C1N | Cc1cc(Cl)c(Cl)cc1N | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 176.046 | 45.6114 | 2.88402 | 1 | 1 | 17 | 26.02 |
CN1N=CC(NC1=S)C=O | CN1N=CC(C=O)NC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NCC=NN1 | 157.198 | 41.8407 | -0.6404 | 3 | 1 | 17 | 44.7 |
CC#CC(N)C1=CSN=N1 | CC#CC(N)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 153.21 | 40.2874 | 0.5612 | 4 | 1 | 17 | 51.8 |
CN1C(CO)C=CNC1=S | CN1C(=S)NC=CC1CO | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 158.226 | 43.5105 | -0.3191 | 2 | 2 | 20 | 35.5 |
COC1=C(C)COS1(=O)=O | COC1=C(C)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCO1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
CNC1=CC(C)=C(S1)C#C | C#Cc1sc(NC)cc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 151.234 | 46.5377 | 2.07952 | 2 | 1 | 19 | 12.03 |
COS(=O)(=O)C(CN)CN | COS(=O)(=O)C(CN)CN | true | CCC(CC)C(C)(C)CC | 168.218 | 37.8256 | -1.7514 | 5 | 2 | 22 | 95.41 | |
CC=NOS(=O)(=O)CCN | CC=NOS(=O)(=O)CCN | true | CCCCC(C)(C)CCC | 166.202 | 38.0922 | -0.7028 | 5 | 1 | 20 | 81.75 | |
CCS(=O)(=O)C(=NO)C#C | C#CC(=NO)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 161.182 | 37.5153 | -0.158 | 4 | 1 | 17 | 66.73 | |
CCC(C)NS(=O)(=O)NC | CCC(C)NS(=O)(=O)NC | true | CCC(C)CC(C)(C)CC | 166.246 | 40.8682 | -0.1613 | 2 | 2 | 24 | 58.2 | |
OC1=C2NC=NCC2=NS1 | Oc1snc2c1NC=NC2 | false | CC1CCC2CCCCC12 | C1=NCc2nscc2N1 | 155.182 | 39.5975 | 0.8025 | 5 | 2 | 15 | 57.51 |
COCC1=C(CN)C=NS1 | COCc1sncc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 40.7184 | 0.7482 | 4 | 1 | 20 | 48.14 |
CC12OC1S(=O)(=O)CC=C2 | CC12C=CCS(=O)(=O)C1O2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)CC=CC2OC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
CC1=NSC(NCCO)=N1 | Cc1nsc(NCCO)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 159.214 | 40.2215 | 0.25072 | 5 | 2 | 19 | 58.04 |
CC1CC2=CSC(=O)N2O1 | CC1Cc2csc(=O)n2O1 | false | CC1CC2CCC(C)C2C1 | O=c1scc2n1OCC2 | 157.194 | 38.325 | 0.283 | 4 | 0 | 17 | 31.23 |
N#CC1=CSC2=C1SN=C2 | N#Cc1csc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2s1 | 166.23 | 42.212 | 2.22948 | 4 | 0 | 12 | 36.68 |
COCC1=C(CN)C=CS1 | COCc1sccc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 42.9234 | 1.3532 | 3 | 1 | 21 | 35.25 |
CCC1=C(Cl)C(Cl)=CN1O | CCc1c(Cl)c(Cl)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 180.034 | 41.0145 | 2.5946 | 2 | 1 | 17 | 25.16 |
NN1C=C(O)C2=C1SC=C2 | Nn1cc(O)c2ccsc21 | false | CC1CC(C)C2CCCC12 | c1cc2ccsc2[nH]1 | 154.194 | 41.6302 | 1.1222 | 4 | 2 | 16 | 51.18 |
C=CN1SC(=O)C(=C1)C#N | C=Cn1cc(C#N)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 152.178 | 39.681 | 0.88198 | 4 | 0 | 14 | 45.79 |
CC(C=O)C1=C(C)SC=C1 | Cc1sccc1C(C)C=O | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.234 | 43.535 | 2.35892 | 2 | 0 | 20 | 17.07 |
NC(C#C)C(=C)NC(N)=S | C#CC(N)C(=C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 155.226 | 45.8695 | -0.7062 | 2 | 3 | 19 | 64.07 | |
N=CC1=CNC(=S)NC=C1 | N=CC1=CNC(=S)NC=C1 | true | CCC1CCCC(C)CC1 | S=C1NC=CC=CN1 | 153.21 | 44.8761 | 0.51127 | 2 | 3 | 17 | 47.91 |
OC1=CSC=C1CC1CO1 | Oc1cscc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CO2)cs1 | 156.206 | 39.4278 | 1.395 | 3 | 1 | 18 | 32.76 |
CC1CN(N)S(=O)(=O)C=C1 | CC1C=CS(=O)(=O)N(N)C1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CCCN1 | 162.214 | 38.1172 | -0.3447 | 3 | 1 | 20 | 63.4 |
NCC1=NSC2=C1COC2 | NCc1nsc2c1COC2 | false | CCC1CCC2CCCC12 | c1nsc2c1COC2 | 156.21 | 38.4984 | 0.632 | 4 | 1 | 18 | 48.14 |
NCCC1=CC(CO)=NS1 | NCCc1cc(CO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 158.226 | 40.7952 | 0.1366 | 4 | 2 | 20 | 59.14 |
CNC1CN2C1=NSC2=O | CNC1Cn2c1nsc2=O | false | CCC1CC2C(C)CCC12 | O=c1snc2n1CC2 | 157.198 | 38.1747 | -0.4211 | 5 | 1 | 17 | 46.92 |
O=CC1C2CNC(=S)NN12 | O=CC1C2CNC(=S)NN12 | true | CCC1C2CCC(C)CC12 | S=C1NCC2CN2N1 | 157.198 | 39.2154 | -1.3692 | 3 | 2 | 17 | 44.14 |
S=C1NC2(CC2)C2CCN12 | S=C1NC2(CC2)C2CCN12 | true | CC1CC2(CC2)C2CCC12 | S=C1NC2(CC2)C2CCN12 | 154.238 | 42.8097 | 0.4814 | 1 | 1 | 20 | 15.27 |
N=C1NC=C(S1)C1CNC1 | N=c1[nH]cc(C2CNC2)s1 | false | CC1CCC(C2CCC2)C1 | N=c1[nH]cc(C2CNC2)s1 | 155.226 | 40.1351 | 0.24247 | 3 | 3 | 19 | 51.67 |
CCC1=C2C(C)OC2=NS1 | CCc1snc2c1C(C)O2 | false | CCC1CCC2CC(C)C12 | c1snc2c1CO2 | 155.222 | 40.535 | 2.1589 | 3 | 0 | 19 | 22.12 |
C(NC1CC1)C1=NSN=C1 | c1nsnc1CNC1CC1 | false | C1CCC(CCC2CC2)C1 | c1nsnc1CNC1CC1 | 155.226 | 39.7707 | 0.7901 | 4 | 1 | 19 | 37.81 |
CCCC1=NSN(C)C1=N | CCCc1nsn(C)c1=N | false | CCCC1CCC(C)C1C | N=c1cns[nH]1 | 157.242 | 40.9347 | 0.91357 | 4 | 1 | 21 | 41.67 |
CC(C)C=CC1=NSN=C1 | CC(C)C=Cc1cnsn1 | false | CC(C)CCC1CCCC1 | c1cnsn1 | 154.238 | 43.781 | 2.2073 | 3 | 0 | 20 | 25.78 |
O=S1(=O)CNC1(C#C)C#C | C#CC1(C#C)NCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CNC1 | 155.178 | 37.3195 | -1.0754 | 3 | 1 | 15 | 46.17 |
CNC1=C(CN)SC(C)=N1 | CNc1nc(C)sc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 157.242 | 44.2891 | 0.95192 | 4 | 2 | 21 | 50.94 |
COC12CC1NCS2(=O)=O | COC12CC1NCS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)CNC2CC21 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CC1CC(C2CN2)S1(=O)=O | CC1CC(C2CN2)S1(=O)=O | true | CC1CC(C2CC2)C1(C)C | O=S1(=O)CCC1C1CN1 | 161.226 | 38.5775 | -0.4662 | 3 | 1 | 21 | 56.08 |
CN=C1SNC(CCO)=C1 | CN=c1cc(CCO)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 158.226 | 40.9465 | 0.1415 | 3 | 2 | 20 | 48.38 |
CC1(O)CC=CS(=O)(=O)C1 | CC1(O)CC=CS(=O)(=O)C1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)C=CCCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.