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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=N)C(=C)C1=CSN=C1 | C=C(C(=N)N)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 153.21 | 43.0621 | 1.09227 | 3 | 2 | 17 | 62.76 |
CC1=NN=CC2=C1SN=C2 | Cc1nncc2cnsc12 | false | CC1CCCC2CCCC12 | c1nncc2sncc12 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CCC(=NN)C1=CC=CS1 | CCC(=NN)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 154.238 | 45.3344 | 1.8209 | 3 | 1 | 20 | 38.38 |
ClC1=CNC2=C1N1CC2C1 | Clc1c[nH]c2c1N1CC2C1 | false | CC1CCC2C3CC(C3)C12 | c1cc2c([nH]1)C1CN2C1 | 154.6 | 40.7567 | 1.5853 | 1 | 1 | 17 | 19.03 |
COC1=C(C=CS1)C#CC | CC#Cc1ccsc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 43.423 | 2.1281 | 2 | 0 | 18 | 9.23 |
O=CCCC1NCS1(=O)=O | O=CCCC1NCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 163.198 | 36.0085 | -0.7329 | 4 | 1 | 19 | 63.24 |
CCCC1C=CNS1(=O)=O | CCCC1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
NCC1COS(=O)(=O)C=C1 | NCC1C=CS(=O)(=O)OC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCCO1 | 163.198 | 36.5562 | -0.565 | 4 | 1 | 19 | 69.39 |
O=C1CCN1C1=CSC=C1 | O=C1CCN1c1ccsc1 | false | CC1CCC1C1CCCC1 | O=C1CCN1c1ccsc1 | 153.206 | 41.289 | 1.4848 | 2 | 0 | 17 | 20.31 |
CC1CCC2=C1N=C(C)S2 | Cc1nc2c(s1)CCC2C | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)CCC2 | 153.25 | 43.587 | 2.50122 | 2 | 0 | 21 | 12.89 |
NC1(CC1)S(=O)(=O)NC=O | NC1(S(=O)(=O)NC=O)CC1 | false | CCCC(C)(C)C1(C)CC1 | C1CC1 | 164.186 | 34.2719 | -1.489 | 4 | 2 | 18 | 89.26 |
CC(C)C1=NNS(=O)(=O)C1 | CC(C)C1=NNS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=NN1 | 162.214 | 39.1955 | -0.0686 | 3 | 1 | 20 | 58.53 |
OC=CC1=CC(C=C)=CS1 | C=Cc1csc(C=CO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 46.0728 | 2.9198 | 2 | 1 | 18 | 20.23 |
NC1CCC2=C(C1)SC=C2 | NC1CCc2ccsc2C1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)CCCC2 | 153.25 | 44.3194 | 1.5641 | 2 | 1 | 21 | 26.02 |
CC1NC(=S)NCC1CO | CC1NC(=S)NCC1CO | true | CCC1CCC(C)CC1C | S=C1NCCCN1 | 160.242 | 43.7742 | -0.5389 | 2 | 3 | 22 | 44.29 |
NC1CC2OS(=O)(=O)CC12 | NC1CC2OS(=O)(=O)CC12 | true | CC1CC2CC(C)(C)CC12 | O=S1(=O)CC2CCC2O1 | 163.198 | 34.7422 | -0.9378 | 4 | 1 | 19 | 69.39 |
CS(=O)(=O)CCN=CNO | CS(=O)(=O)CCN=CNO | true | CCCCCCC(C)(C)C | 166.202 | 37.992 | -0.9619 | 4 | 2 | 20 | 78.76 | |
CC=NN1SC=C(C)C1=N | CC=Nn1scc(C)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 155.226 | 42.4647 | 1.19129 | 4 | 1 | 19 | 41.14 |
CC1=C(Cl)C=CN=C1C#N | Cc1c(Cl)ccnc1C#N | false | CCC1CCCC(C)C1C | c1ccncc1 | 152.584 | 38.699 | 1.9151 | 2 | 0 | 15 | 36.68 |
C1COC(O1)C1=CSC=C1 | c1cc(C2OCCO2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(C2OCCO2)cs1 | 156.206 | 38.964 | 1.7935 | 3 | 0 | 18 | 18.46 |
CC1=C(SN(N)C1=N)C#C | C#Cc1sn(N)c(=N)c1C | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 153.21 | 40.9861 | 0.03259 | 4 | 2 | 17 | 54.8 |
CCOC(C)CS(O)(=O)=O | CCOC(C)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 168.214 | 37.5036 | 0.2992 | 3 | 1 | 22 | 63.6 | |
NC=C1COCCS1(=O)=O | NC=C1COCCS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1COCCS1(=O)=O | 163.198 | 36.8762 | -0.7685 | 4 | 1 | 19 | 69.39 |
CCC(N)C1=CC(O)=CS1 | CCC(N)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.238 | 43.2032 | 1.8635 | 3 | 2 | 21 | 46.25 |
COS(=O)(=O)OC(=C)C=C | C=CC(=C)OS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 164.182 | 36.3508 | 0.5939 | 4 | 0 | 18 | 52.6 | |
CC(C)C1CCCS1(=O)=O | CC(C)C1CCCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
NC1=C2C(=O)OCC2=CS1 | Nc1scc2c1C(=O)OC2 | false | CC1CCC2CCC(C)C12 | O=C1OCc2cscc21 | 155.178 | 37.8509 | 1.0007 | 4 | 1 | 15 | 52.32 |
CC(O)C1=C(C)C(Cl)=CN1 | Cc1c(Cl)c[nH]c1C(C)O | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 159.616 | 41.1735 | 2.02982 | 1 | 2 | 20 | 36.02 |
CC1COC2=C(C1)C=NS2 | CC1COc2sncc2C1 | false | CC1CCC2CCCC2C1 | c1nsc2c1CCCO2 | 155.222 | 40.477 | 1.7141 | 3 | 0 | 19 | 22.12 |
CNC1=CNC(CN)=C1Cl | CNc1c[nH]c(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 159.62 | 43.2408 | 1.1685 | 2 | 3 | 20 | 53.84 |
CC=CC1=C(SC=N1)C#C | C#Cc1scnc1C=CC | false | CCCC1CCCC1CC | c1cscn1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
CCC(=C)C1CN1C(N)=S | C=C(CC)C1CN1C(N)=S | false | CCC(C)C1CC1C(C)C | C1CN1 | 156.254 | 46.7104 | 0.8804 | 1 | 1 | 22 | 29.03 |
CC1=NNS(=O)(=O)NCC1 | CC1=NNS(=O)(=O)NCC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NCCC=NN1 | 163.202 | 37.7842 | -0.81 | 3 | 2 | 19 | 70.56 |
CC1CN1C1=CC(N)=CS1 | CC1CN1c1cc(N)cs1 | false | CC1CCC(C2CC2C)C1 | c1csc(N2CC2)c1 | 154.238 | 45.5394 | 1.5388 | 3 | 1 | 20 | 29.03 |
O=S(=O)(C#C)C1CC1C#N | C#CS(=O)(=O)C1CC1C#N | false | CCC1CC1C(C)(C)CC | C1CC1 | 155.178 | 35.2608 | -0.09602 | 3 | 0 | 15 | 57.93 |
C=C1C(=N)NOCS1(=O)=O | C=C1C(=N)NOCS1(=O)=O | true | CC1CCCC(C)(C)C1C | C=C1C(=N)NOCS1(=O)=O | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
C1C2CN=C3N=CSN3C12 | C1=NC2=NCC3CC3N2S1 | false | C1CC2CCC3CC3C2C1 | C1=NC2=NCC3CC3N2S1 | 153.21 | 42.119 | 0.7366 | 4 | 0 | 17 | 27.96 |
C=C1CCC(=O)S(=O)(=O)N1 | C=C1CCC(=O)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | C=C1CCC(=O)S(=O)(=O)N1 | 161.182 | 35.4365 | -0.2601 | 3 | 1 | 17 | 63.24 |
CNC1=C(N)N(C)C=C1Cl | CNc1c(Cl)cn(C)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 44.3821 | 1.3024 | 3 | 2 | 20 | 42.98 |
CC1(C)C=CNC(=S)N1N | CC1(C)C=CNC(=S)N1N | true | CC1CCCC(C)(C)C1C | S=C1NC=CCN1 | 157.242 | 44.9791 | 0.3425 | 2 | 2 | 21 | 41.29 |
CCCN(C=O)C(=S)NC | CCCN(C=O)C(=S)NC | true | CCCC(CC)C(C)CC | 160.242 | 44.7187 | 0.3591 | 2 | 1 | 22 | 32.34 | |
CC(=C)N1C=NSC1=NO | C=C(C)n1cnsc1=NO | false | CCC1CCCC1C(C)C | N=c1[nH]cns1 | 157.198 | 38.4575 | 0.7251 | 5 | 1 | 17 | 50.41 |
NCCOC1=NSC=C1N | NCCOc1nscc1N | false | CCCCC1CCCC1C | c1cnsc1 | 159.214 | 41.0758 | 0.0628 | 5 | 2 | 19 | 74.16 |
CC1=C(C=O)C=CS1(=O)=O | CC1=C(C=O)C=CS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CC=C1 | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
CC1=C(CCN)C(N)=NS1 | Cc1snc(N)c1CCN | false | CCCC1C(C)CCC1C | c1cnsc1 | 157.242 | 44.0218 | 0.53492 | 4 | 2 | 21 | 64.93 |
CC1=NNCS(=O)(=O)C1O | CC1=NNCS(=O)(=O)C1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CC=NNC1 | 164.186 | 36.0383 | -1.3438 | 5 | 2 | 18 | 78.76 |
NC1=CC2=C(S1)N=CN2O | Nc1cc2c(ncn2O)s1 | false | CC1CC2CCC(C)C2C1 | c1nc2sccc2[nH]1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
CC1=CCC2=NC(=N)SN12 | CC1=CCc2nc(=N)sn21 | false | CC1CC2CCC(C)C2C1 | N=c1nc2n(s1)C=CC2 | 153.21 | 39.6097 | 0.84097 | 4 | 1 | 17 | 41.67 |
NN=CCC1=CNC(=O)S1 | NN=CCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 41.3231 | -0.0766 | 4 | 2 | 17 | 71.24 |
S=C1NNCC2(CC2)ON1 | S=C1NNCC2(CC2)ON1 | true | CC1CCCC2(CC1)CC2 | S=C1NNCC2(CC2)ON1 | 159.214 | 39.9221 | -0.5671 | 3 | 3 | 19 | 45.32 |
NC(CO)S(=O)(=O)N1CC1 | NC(CO)S(=O)(=O)N1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 166.202 | 35.554 | -2.0911 | 4 | 2 | 20 | 83.4 |
C1OC(C=C1)C1=NN=NS1 | C1=CC(c2nnns2)OC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2nnns2)OC1 | 155.182 | 35.537 | 0.5606 | 5 | 0 | 15 | 47.9 |
CC=CC1=CC(=CS1)C#N | CC=Cc1cc(C#N)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 149.218 | 43.742 | 2.65288 | 2 | 0 | 17 | 23.79 |
CC1=NC2=C(S1)C=CCN2 | Cc1nc2c(s1)C=CCN2 | false | CC1CC2CCCCC2C1 | C1=Cc2scnc2NC1 | 152.222 | 44.3747 | 1.89022 | 3 | 1 | 18 | 24.92 |
ClC1=COC2=C1NCC2=C | C=C1CNc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | C=C1CNc2ccoc21 | 155.584 | 41.2417 | 2.3717 | 2 | 1 | 16 | 25.17 |
CS(=O)(=O)C(=O)C=NN=C | C=NN=CC(=O)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.17 | 37.8918 | -0.756 | 5 | 0 | 16 | 75.93 | |
CCN=C1CN(C)C(=S)N1 | CCN=C1CN(C)C(=S)N1 | true | CCCC1CC(C)C(C)C1 | N=C1CNC(=S)N1 | 157.242 | 46.3397 | 0.2247 | 2 | 1 | 21 | 27.63 |
CS(=O)(=O)N1CC=CC=C1 | CS(=O)(=O)N1C=CC=CC1 | false | CC(C)(C)C1CCCCC1 | C1=CCNC=C1 | 159.21 | 39.8298 | 0.3315 | 2 | 0 | 19 | 37.38 |
N=C1C=CSN1C(=O)C#C | C#CC(=O)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 152.178 | 37.6232 | 0.30247 | 4 | 1 | 14 | 45.85 |
NN1C(CS1(=O)=O)C1CN1 | NN1C(C2CN2)CS1(=O)=O | false | CC1C(C2CC2)CC1(C)C | O=S1(=O)CC(C2CN2)N1 | 163.202 | 35.3919 | -2.1541 | 4 | 2 | 19 | 85.34 |
ClC1=CNSC1=NCC#C | C#CCN=c1s[nH]cc1Cl | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 172.64 | 42.9427 | 1.2635 | 2 | 1 | 15 | 28.15 |
NC(=S)N1CC=CCC1=C | C=C1CC=CCN1C(N)=S | false | CC(C)C1CCCCC1C | C=C1CC=CCN1 | 154.238 | 46.3884 | 1.0056 | 1 | 1 | 20 | 29.26 |
NC1=COC2=C1SC=C2N | Nc1csc2c(N)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2o1 | 154.194 | 42.9158 | 1.6587 | 4 | 2 | 16 | 65.18 |
C1CC2=C3CNN=C3SN12 | C1NN=C2SN3CCC3=C12 | false | C1CC2CC3CCC3C2C1 | C1NN=C2SN3CCC3=C12 | 153.21 | 41.3777 | 0.5247 | 4 | 1 | 17 | 27.63 |
CC(=C)CC1=C(C)C=CS1 | C=C(C)Cc1sccc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 152.262 | 47.574 | 3.17512 | 1 | 0 | 22 | 0 |
S=C1NCCOC2CC2N1 | S=C1NCCOC2CC2N1 | true | CC1CCCCC2CC2C1 | S=C1NCCOC2CC2N1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 33.29 |
CC(O)C1(CN1)S(C)(=O)=O | CC(O)C1(S(C)(=O)=O)CN1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CN1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 76.31 |
CC(O)CCC1=NSC=C1 | CC(O)CCc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.238 | 42.1158 | 1.4565 | 3 | 1 | 21 | 33.12 |
C#CC1=C2SC=CC2=NN1 | C#Cc1[nH]nc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2n[nH]cc2s1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
N=C1NC2=C(CCC2=O)S1 | N=c1[nH]c2c(s1)CCC2=O | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CCC2=O | 154.194 | 37.1759 | 0.68457 | 3 | 2 | 16 | 56.71 |
C=NNCC1CNS1(=O)=O | C=NNCC1CNS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 163.202 | 38.2622 | -1.5068 | 4 | 2 | 19 | 70.56 |
NCC(C=C)C1=NSC=C1 | C=CC(CN)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 154.238 | 44.1064 | 1.3714 | 3 | 1 | 20 | 38.91 |
CCC1=NN(C)C(C)=C1Cl | CCc1nn(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 158.632 | 42.333 | 1.94432 | 2 | 0 | 21 | 17.82 |
CC1=NN=CNS(=O)(=O)C1 | CC1=NN=CNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=NN=CN1 | 161.186 | 38.5235 | -0.6764 | 4 | 1 | 17 | 70.89 |
CCC(C)N(C)S(N)(=O)=O | CCC(C)N(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.246 | 40.6232 | -0.0798 | 2 | 1 | 24 | 63.4 | |
COC1=NC(=NS1)C(C)N | COc1nc(C(C)N)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 159.214 | 39.0634 | 0.5664 | 5 | 1 | 19 | 61.03 |
O=C1CCNC(=S)N2CC12 | O=C1CCNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | O=C1CCNC(=S)N2CC12 | 156.21 | 40.7187 | -0.4821 | 2 | 1 | 18 | 32.11 |
NS(=O)(=O)CC1NC1C=O | NS(=O)(=O)CC1NC1C=O | true | CCC1CC1CC(C)(C)C | C1CN1 | 164.186 | 34.7499 | -2.1858 | 4 | 2 | 18 | 99.17 |
CC=C1C(O)COS1(=O)=O | CC=C1C(O)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CCOS1(=O)=O | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
CC1=CC(N)=C2C=CSN12 | Cc1cc(N)c2ccsn12 | false | CC1CC(C)C2CCCC12 | c1cc2ccsn2c1 | 152.222 | 44.4234 | 1.89142 | 3 | 1 | 18 | 30.43 |
COC(=C)C1=CNSC1=N | C=C(OC)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 156.21 | 40.5674 | 1.17277 | 3 | 2 | 18 | 48.87 |
NN(C=C)S(=O)(=O)C1CN1 | C=CN(N)S(=O)(=O)C1CN1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.202 | 36.9339 | -1.4353 | 4 | 2 | 19 | 85.34 |
NC(CO)CCNC(N)=S | NC(=S)NCCC(N)CO | false | CCC(C)CCCC(C)C | 163.246 | 44.4663 | -1.4707 | 3 | 4 | 23 | 84.3 | |
CCC1C2CCC1S2(=O)=O | CCC1C2CCC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2CCC1C2 | 160.238 | 39.5108 | 0.972 | 2 | 0 | 22 | 34.14 |
O=C1N=CSN1CC1CN1 | O=c1ncsn1CC1CN1 | false | CC1CCCC1CC1CC1 | O=c1ncsn1CC1CN1 | 157.198 | 38.1647 | -0.7234 | 5 | 1 | 17 | 56.83 |
CC1CNC2=CNSC2=N1 | CC1CNC2=CNSC2=N1 | true | CC1CCC2CCCC2C1 | C1=C2NCCN=C2SN1 | 155.226 | 43.7094 | 0.4694 | 4 | 2 | 19 | 36.42 |
CCS(=O)(=O)C(C)CC=O | CCS(=O)(=O)C(C)CC=O | true | CCCC(C)C(C)(C)CC | 164.226 | 39.6038 | 0.3986 | 3 | 0 | 22 | 51.21 | |
OC1=C(SN=C1)C#CC=O | O=CC#Cc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 153.162 | 36.7208 | 0.3991 | 4 | 1 | 13 | 50.19 |
O=CC1=CS(=O)(=O)CC1=O | O=CC1=CS(=O)(=O)CC1=O | true | CCC1CC(C)(C)CC1C | O=C1C=CS(=O)(=O)C1 | 160.15 | 32.9408 | -0.9333 | 4 | 0 | 14 | 68.28 |
CCCS(=O)(=O)C#CC#N | CCCS(=O)(=O)C#CC#N | true | CCCCC(C)(C)CCC | 157.194 | 37.4668 | 0.29568 | 3 | 0 | 17 | 57.93 | |
CC1=C(N)C2=C(S1)C=CO2 | Cc1sc2ccoc2c1N | false | CC1CC2CCCC2C1C | c1cc2sccc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
COC(=CS(C)(=O)=O)C#C | C#CC(=CS(C)(=O)=O)OC | false | CCC(CC)CC(C)(C)C | 160.194 | 38.7688 | 0.152 | 3 | 0 | 18 | 43.37 | |
CC(=O)S(=O)(=O)CCC#C | C#CCCS(=O)(=O)C(C)=O | false | CCCCC(C)(C)C(C)C | 160.194 | 37.9178 | -0.029 | 3 | 0 | 18 | 51.21 | |
NCC1=NC=C(Cl)C=C1Cl | NCc1ncc(Cl)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 177.034 | 42.1484 | 1.8471 | 2 | 1 | 16 | 38.91 |
CC1=NC=C(Cl)C(N)=C1O | Cc1ncc(Cl)c(N)c1O | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 158.588 | 40.0612 | 1.33122 | 3 | 2 | 17 | 59.14 |
CC1=CC2=C(S1)C(Cl)=CN2 | Cc1cc2[nH]cc(Cl)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 171.652 | 45.9227 | 3.19122 | 1 | 1 | 16 | 15.79 |
CC(C1OC1C)S(N)(=O)=O | CC1OC1C(C)S(N)(=O)=O | false | CC1CC1C(C)C(C)(C)C | C1CO1 | 165.214 | 36.9042 | -0.5493 | 3 | 1 | 21 | 72.69 |
CC1OCC2=C1SC(=O)N2 | CC1OCc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)COC2 | 157.194 | 38.1437 | 1.0276 | 3 | 1 | 17 | 42.09 |
CCCS(=O)(=O)NC(C)=N | CCCS(=O)(=O)NC(C)=N | true | CCCC(C)(C)CC(C)C | 164.23 | 40.6142 | 0.31297 | 3 | 2 | 22 | 70.02 | |
OCC1C=NNCS1(=O)=O | O=S1(=O)CNN=CC1CO | false | CCC1CCCCC1(C)C | O=S1(=O)CC=NNC1 | 164.186 | 36.2883 | -1.6914 | 5 | 2 | 18 | 78.76 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.