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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1CC2=CC3=C(SN=N3)N12 | c1c2n(c3snnc13)CC2 | false | C1CC2CC3CCC3C2C1 | c1c2n(c3snnc13)CC2 | 151.194 | 39.109 | 1.0489 | 4 | 0 | 15 | 30.71 |
CC1(C)OC1C1=CN=NS1 | CC1(C)OC1c1cnns1 | false | CC1(C)CC1C1CCCC1 | c1nnsc1C1CO1 | 156.21 | 37.814 | 1.388 | 4 | 0 | 18 | 38.31 |
CN(C)C=CS(=O)(=O)C=C | C=CS(=O)(=O)C=CN(C)C | false | CCC(C)(C)CCC(C)C | 161.226 | 41.9438 | 0.5775 | 3 | 0 | 21 | 37.38 | |
CC1C2CNN(C12)C(N)=S | CC1C2CNN(C(N)=S)C12 | false | CC(C)C1CCC2C(C)C12 | C1NNC2CC12 | 157.242 | 43.0691 | -0.3153 | 2 | 2 | 21 | 41.29 |
CS(=O)(=O)C1(O)CC1CO | CS(=O)(=O)C1(O)CC1CO | true | CCC1CC1(C)C(C)(C)C | C1CC1 | 166.198 | 34.9864 | -1.2682 | 4 | 2 | 20 | 74.6 |
ClC1=CSC(CC#C)=C1Cl | C#CCc1scc(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 191.082 | 46.876 | 3.2306 | 1 | 0 | 14 | 0 |
NN1C=C(Cl)C(=N1)C1CC1 | Nn1cc(Cl)c(C2CC2)n1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CC2)n[nH]1 | 157.604 | 39.3624 | 1.1277 | 3 | 1 | 18 | 43.84 |
CC1(CNC1)C1=CN=NS1 | CC1(c2cnns2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1nnsc1C1CNC1 | 155.226 | 40.1307 | 0.399 | 4 | 1 | 19 | 37.81 |
CC(O)=CC1=C(Cl)C=CN1 | CC(O)=Cc1[nH]ccc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 157.6 | 42.0825 | 2.5869 | 1 | 2 | 18 | 36.02 |
CCC1=C(O)C(NC)=CS1 | CCc1scc(NC)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.238 | 44.9085 | 2.0578 | 3 | 2 | 21 | 32.26 |
NS(=O)(=O)CC1=CC=CC1 | NS(=O)(=O)CC1=CC=CC1 | true | CC(C)(C)CC1CCCC1 | C1=CCC=C1 | 159.21 | 39.8142 | 0.1612 | 2 | 1 | 19 | 60.16 |
C1C2CC3=CSN=C3C1N2 | c1snc2c1CC1CC2N1 | false | C1CC2CC3CC(C3)C2C1 | c1snc2c1CC1CC2N1 | 152.222 | 40.0997 | 1.1022 | 3 | 1 | 18 | 24.92 |
CC1=CCON=CS1(=O)=O | CC1=CCON=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCON=C1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CN1SC(=O)C=C1CC#N | Cn1sc(=O)cc1CC#N | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 154.194 | 38.877 | 0.51288 | 4 | 0 | 16 | 45.79 |
CN1NS(=O)(=O)C2CCC12 | CN1NS(=O)(=O)C2CCC21 | false | CC1CC(C)(C)C2CCC12 | O=S1(=O)NNC2CCC21 | 162.214 | 36.6285 | -0.7028 | 3 | 1 | 20 | 49.41 |
COC1=CC=C(S1)C(C)=C | C=C(C)c1ccc(OC)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 154.234 | 45.579 | 2.7898 | 2 | 0 | 20 | 9.23 |
N=CN1CS(=O)(=O)CCN1 | N=CN1CS(=O)(=O)CCN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCNNC1 | 163.202 | 37.2792 | -1.21403 | 4 | 2 | 19 | 73.26 |
CC(N)C(O)C1=CSC=C1 | CC(N)C(O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 157.238 | 42.9282 | 1.1287 | 3 | 2 | 21 | 46.25 |
CCC(=O)C1=CSC(O)=C1 | CCC(=O)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.206 | 40.6053 | 2.0464 | 3 | 1 | 18 | 37.3 |
NC(=C)C1=C(NO)C=CS1 | C=C(N)c1sccc1NO | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.21 | 42.9496 | 1.4786 | 4 | 3 | 18 | 58.28 |
CCON1C=C(N)C(Cl)=C1 | CCOn1cc(N)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 160.604 | 40.9754 | 1.1722 | 3 | 1 | 19 | 40.18 |
NCCCC1=C(N)N=CS1 | NCCCc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 157.242 | 43.9018 | 0.6166 | 4 | 2 | 21 | 64.93 |
CN=CNS(=O)(=O)CCN | CN=CNS(=O)(=O)CCN | true | CCCCC(C)(C)CCC | 165.218 | 40.3929 | -1.4774 | 4 | 2 | 21 | 84.55 | |
CC1=C(C)NC(=S)N(N)C1 | CC1=C(C)NC(=S)N(N)C1 | true | CC1CC(C)C(C)CC1C | S=C1NC=CCN1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
CCN1SC(CO)=NC1=N | CCn1sc(CO)nc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 159.214 | 37.5555 | -0.06373 | 5 | 2 | 19 | 61.9 |
CC=CN1C=CSC1=NN | CC=Cn1ccsc1=NN | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 155.226 | 43.0634 | 0.8146 | 4 | 1 | 19 | 43.31 |
CNCC1=NSC=C1OC | CNCc1nscc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 41.4297 | 0.8711 | 4 | 1 | 20 | 34.15 |
CNCCC1CS(=O)(=O)C1 | CNCCC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 163.242 | 40.6875 | -0.3595 | 3 | 1 | 23 | 46.17 |
NC=C1C=NC=NS1(=O)=O | NC=C1C=NC=NS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1C=NC=NS1(=O)=O | 159.17 | 38.1742 | -0.771 | 4 | 1 | 15 | 84.88 |
CNC=C1CCNS1(=O)=O | CNC=C1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1CCNS1(=O)=O | 162.214 | 38.6822 | -0.6297 | 3 | 2 | 20 | 58.2 |
C1OC2=NN3N=CSC3=C12 | c1nn2nc3c(c2s1)CO3 | false | C1CC2CC3CCC3C2C1 | c1nn2nc3c(c2s1)CO3 | 153.166 | 35.196 | 0.6832 | 5 | 0 | 13 | 39.42 |
CC1=NN2C(=O)CC2=C1Cl | Cc1nn2c(c1Cl)CC2=O | false | CC1CC2C(C)CC2C1C | O=C1Cc2ccnn21 | 156.572 | 36.3045 | 1.04122 | 3 | 0 | 15 | 34.89 |
OC1C2(O)CC(C2)S1(=O)=O | O=S1(=O)C2CC(O)(C2)C1O | false | CC1C2(C)CC(C2)C1(C)C | O=S1(=O)CC2CC1C2 | 164.182 | 32.8984 | -1.3733 | 4 | 2 | 18 | 74.6 |
ClC1=CC(=N)C=NNC1=O | N=c1cn[nH]c(=O)c(Cl)c1 | false | CC1CCCC(C)C(C)C1 | N=c1ccc(=O)[nH]nc1 | 157.56 | 35.7224 | -0.09723 | 3 | 2 | 14 | 69.6 |
CC1=CC2CC(N2)S1(=O)=O | CC1=CC2CC(N2)S1(=O)=O | true | CC1CC2CC(C2)C1(C)C | O=S1(=O)C=CC2CC1N2 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
C1NCC2=NSC=C2C=C1 | C1=Cc2csnc2CNC1 | false | C1CCC2CCCC2CC1 | C1=Cc2csnc2CNC1 | 152.222 | 42.8547 | 1.2595 | 3 | 1 | 18 | 24.92 |
CC1(O)CN=C2SNC=C12 | CC1(O)CN=C2SNC=C21 | false | CC1(C)CCC2CCCC21 | C1=C2CCN=C2SN1 | 156.21 | 41.7355 | 0.2848 | 4 | 2 | 18 | 44.62 |
O=S1(=O)CCC2CC(C1)O2 | O=S1(=O)CCC2CC(C1)O2 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)CCC2CC(C1)O2 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
CC1CNC(C)S(=O)(=O)O1 | CC1CNC(C)S(=O)(=O)O1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CNCCO1 | 165.214 | 36.9315 | -0.3295 | 4 | 1 | 21 | 55.4 |
OC1CC11NS(=O)(=O)C=C1 | O=S1(=O)C=CC2(CC2O)N1 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)C=CC2(CC2)N1 | 161.182 | 34.5503 | -1.0635 | 3 | 2 | 17 | 66.4 |
CC1=C(N)C(=CS1)N1CC1 | Cc1scc(N2CC2)c1N | false | CC1CCC(C2CC2)C1C | c1cc(N2CC2)cs1 | 154.238 | 45.6814 | 1.45872 | 3 | 1 | 20 | 29.03 |
CN=C1SNC(CO)=C1N | CN=c1s[nH]c(CO)c1N | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 159.214 | 40.4919 | -0.3188 | 4 | 3 | 19 | 74.4 |
CC(N)CN(O)S(C)(=O)=O | CC(N)CN(O)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 168.218 | 36.9857 | -1.0156 | 4 | 2 | 22 | 83.63 | |
NC(=S)N1N=CCCC1=O | NC(=S)N1N=CCCC1=O | true | CC(C)C1CCCCC1C | O=C1CCC=NN1 | 157.198 | 41.3574 | -0.1618 | 3 | 1 | 17 | 58.69 |
CCNN1SC=CC1=NO | CCNn1sccc1=NO | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 159.214 | 39.5602 | 0.4029 | 5 | 2 | 19 | 49.55 |
C=C1CC2=C(SC=N2)C1=O | C=C1Cc2ncsc2C1=O | false | CC1CC2CCCC2C1C | C=C1Cc2ncsc2C1=O | 151.19 | 39.2885 | 1.4381 | 3 | 0 | 15 | 29.96 |
O=S1(=O)NC2C3CC3NC12 | O=S1(=O)NC2C3CC3NC21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)NC2C3CC3NC21 | 160.198 | 34.6622 | -1.3942 | 3 | 2 | 18 | 58.2 |
C=C(C#N)C1=CC(=O)NS1 | C=C(C#N)c1cc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 152.178 | 39.5867 | 0.97318 | 3 | 1 | 14 | 56.65 |
CCCC(NC)S(N)(=O)=O | CCCC(NC)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.246 | 40.8629 | -0.3795 | 3 | 2 | 24 | 72.19 | |
CC1C2NC(C=C2)S1(=O)=O | CC1C2C=CC(N2)S1(=O)=O | false | CC1C2CCC(C2)C1(C)C | O=S1(=O)CC2C=CC1N2 | 159.21 | 38.2335 | -0.3426 | 3 | 1 | 19 | 46.17 |
CC#CC1=NN=C(S1)C#N | CC#Cc1nnc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 149.178 | 37.176 | 0.78118 | 4 | 0 | 13 | 49.57 |
O=C1CCNC2=C1SC=N2 | O=C1CCNc2ncsc21 | false | CC1CCCC2CCCC12 | O=C1CCNc2ncsc21 | 154.194 | 39.5512 | 1.1414 | 4 | 1 | 16 | 41.99 |
CN1C(CONC1=S)C=C | C=CC1CONC(=S)N1C | false | CCC1CCCC(C)C1C | S=C1NCCON1 | 158.226 | 43.4337 | 0.2925 | 2 | 1 | 20 | 24.5 |
NC1=CS(=O)(=O)CC2NC12 | NC1=CS(=O)(=O)CC2NC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)C=CC2NC2C1 | 160.198 | 36.7689 | -1.4447 | 4 | 2 | 18 | 82.1 |
CC(=O)NCCS(C)(=O)=O | CC(=O)NCCS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.214 | 38.3945 | -0.8329 | 3 | 1 | 21 | 63.24 | |
NC1=C(N=NS1)C#CC=O | Nc1snnc1C#CC=O | false | CCCCC1CCCC1C | c1csnn1 | 153.166 | 37.2634 | -0.3293 | 5 | 1 | 13 | 68.87 |
CCNN1SC(=O)C=C1C | CCNn1sc(=O)cc1C | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 158.226 | 43.2177 | 0.78162 | 4 | 1 | 20 | 34.03 |
CCC(=O)C(C)NC(N)=S | CCC(=O)C(C)NC(N)=S | true | CCC(C)C(C)CC(C)C | 160.242 | 44.6811 | 0.1872 | 2 | 2 | 22 | 55.12 | |
C=CC1NS(=O)(=O)C2OC12 | C=CC1NS(=O)(=O)C2OC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)NCC2OC21 | 161.182 | 34.7015 | -0.8011 | 3 | 1 | 17 | 58.7 |
CC(=C)CCC1=NSN=C1 | C=C(C)CCc1cnsn1 | false | CC(C)CCC1CCCC1 | c1cnsn1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
CC1(CS(=O)(=O)C=C)CO1 | C=CS(=O)(=O)CC1(C)CO1 | false | CCC(C)(C)CC1(C)CC1 | C1CO1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 46.67 |
CC1C(O)CN1S(N)(=O)=O | CC1C(O)CN1S(N)(=O)=O | true | CC1CC(C(C)(C)C)C1C | C1CNC1 | 166.202 | 35.282 | -1.7451 | 3 | 2 | 20 | 83.63 |
CC=C1CC(=N)NC(=S)N1 | CC=C1CC(=N)NC(=S)N1 | true | CCC1CC(C)CC(C)C1 | C=C1CC(=N)NC(=S)N1 | 155.226 | 44.9701 | 0.73527 | 2 | 3 | 19 | 47.91 |
O=S1(=O)CCCCNC=C1 | O=S1(=O)C=CNCCCC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CNCCCC1 | 161.226 | 40.1635 | 0.2558 | 3 | 1 | 21 | 46.17 |
COS(=O)(=O)C1(N)CCC1 | COS(=O)(=O)C1(N)CCC1 | true | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 165.214 | 36.6982 | -0.1985 | 4 | 1 | 21 | 69.39 |
CNCC1OC2=CSN=C12 | CNCC1Oc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1OC2 | 156.21 | 39.4097 | 0.796 | 4 | 1 | 18 | 34.15 |
N#CC=CCC1=CSN=C1 | N#CC=CCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 150.206 | 40.571 | 1.76538 | 3 | 0 | 16 | 36.68 |
CCC1C2CNS(=O)(=O)C12 | CCC1C2CNS(=O)(=O)C12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)NCC2CC21 | 161.226 | 37.9815 | -0.056 | 2 | 1 | 21 | 46.17 |
O1C=NC=NC2=CSN=C12 | C1=NC=Nc2csnc2O1 | false | C1CCC2CCCC2CC1 | C1=NC=Nc2csnc2O1 | 153.166 | 39.386 | 1.2236 | 5 | 0 | 13 | 46.84 |
CN(C)C1=CC(N)=C(N)S1 | CN(C)c1cc(N)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 157.242 | 47.4708 | 0.9785 | 4 | 2 | 21 | 55.28 |
CCCOC1=CSC(=O)N1 | CCCOc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.7257 | 1.2252 | 3 | 1 | 19 | 42.09 |
CS(=O)(=O)CCCCC#C | C#CCCCCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 160.238 | 42.3948 | 0.8345 | 2 | 0 | 22 | 34.14 | |
CC1NC1S(=O)(=O)NC=O | CC1NC1S(=O)(=O)NC=O | true | CCCC(C)(C)C1CC1C | C1CN1 | 164.186 | 34.5052 | -1.62 | 4 | 2 | 18 | 85.18 |
OC1=C(Cl)C(C#C)=C(O)N1 | C#Cc1c(O)[nH]c(O)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 157.556 | 37.0673 | 1.0606 | 2 | 3 | 14 | 56.25 |
OC1CNS(=O)(=O)NC1=C | C=C1NS(=O)(=O)NCC1O | false | CC1CCC(C)(C)CC1C | C=C1CCNS(=O)(=O)N1 | 164.186 | 35.205 | -1.7014 | 3 | 3 | 18 | 78.43 |
CC=CC1=C(C)SN=C1C | CC=Cc1c(C)nsc1C | false | CCCC1C(C)CCC1C | c1cnsc1 | 153.25 | 46.296 | 2.79304 | 2 | 0 | 21 | 12.89 |
S=C1NCCC2CC2NN1 | S=C1NCCC2CC2NN1 | true | CC1CCCC2CC2CC1 | S=C1NCCC2CC2NN1 | 157.242 | 43.3841 | -0.2527 | 2 | 3 | 21 | 36.09 |
CCOCCNNC(N)=S | CCOCCNNC(N)=S | true | CCCCCCCC(C)C | 163.246 | 44.4168 | -0.6393 | 3 | 3 | 23 | 59.31 | |
CC1CC2=CSC(N)=C2N1 | CC1Cc2csc(N)c2N1 | false | CC1CC2CCC(C)C2C1 | c1scc2c1CCN2 | 154.238 | 45.5201 | 1.6868 | 3 | 2 | 20 | 38.05 |
NC1=NC2=C(S1)N(O)C=C2 | Nc1nc2ccn(O)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsc2[nH]1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
CC1=NC=C2NCC2=C1Cl | Cc1ncc2c(c1Cl)CN2 | false | CC1CCC2CCC2C1C | c1cc2c(cn1)NC2 | 154.6 | 41.3107 | 1.96892 | 2 | 1 | 17 | 24.92 |
CC1=NN2CS(=O)(=O)C2C1 | CC1=NN2CS(=O)(=O)C2C1 | true | CC1CC2CC(C)(C)C2C1 | O=S1(=O)CN2N=CCC21 | 160.198 | 37.1398 | -0.22 | 4 | 0 | 18 | 49.74 |
CN=CNC(=S)NCC=C | C=CCNC(=S)NC=NC | false | CCCCC(C)CCCC | 157.242 | 48.3494 | 0.2946 | 2 | 2 | 21 | 36.42 | |
NC1=CN(C=O)C(N)=C1Cl | Nc1cn(C=O)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.576 | 40.4153 | 0.3442 | 4 | 2 | 16 | 74.04 |
O=C1CC2OCS(=O)(=O)C12 | O=C1CC2OCS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=C1CC2OCS(=O)(=O)C12 | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 60.44 |
CONC(=S)N1CC=CC1 | CONC(=S)N1CC=CC1 | true | CCCC(C)C1CCCC1 | C1=CCNC1 | 158.226 | 43.4557 | 0.2941 | 2 | 1 | 20 | 24.5 |
CC=COC1=C(C)N=NS1 | CC=COc1snnc1C | false | CCCCC1CCCC1C | c1csnn1 | 156.21 | 40.088 | 1.75892 | 4 | 0 | 18 | 35.01 |
C=CC1=C2CNCC2=NS1 | C=Cc1snc2c1CNC2 | false | CCC1CCC2CCCC12 | c1snc2c1CNC2 | 152.222 | 42.7487 | 1.3893 | 3 | 1 | 18 | 24.92 |
C=CC1C(CS1(=O)=O)C=O | C=CC1C(C=O)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 160.194 | 37.3258 | -0.2155 | 3 | 0 | 18 | 51.21 |
CC1=NC=NC(C#N)=C1Cl | Cc1ncnc(C#N)c1Cl | false | CCC1CCCC(C)C1C | c1cncnc1 | 153.572 | 36.494 | 1.3101 | 3 | 0 | 14 | 49.57 |
CNN1C=C(Cl)C(C=C)=N1 | C=Cc1nn(NC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 157.604 | 42.6127 | 1.3528 | 3 | 1 | 18 | 29.85 |
CCN1SC(CO)=CC1=O | CCn1sc(CO)cc1=O | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 159.21 | 40.1758 | 0.422 | 4 | 1 | 19 | 42.23 |
OC1=CC2=C(CC=CO2)S1 | Oc1cc2c(s1)CC=CO2 | false | CC1CC2CCCCC2C1 | C1=COc2ccsc2C1 | 154.19 | 39.4558 | 1.9023 | 3 | 1 | 16 | 29.46 |
CC1CC2CC2(O)S1(=O)=O | CC1CC2CC2(O)S1(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)CCC2CC21 | 162.21 | 36.0556 | -0.0981 | 3 | 1 | 20 | 54.37 |
C#CC1=C(CC#N)SN=N1 | C#Cc1nnsc1CC#N | false | CCCC1CCCC1CC | c1csnn1 | 149.178 | 37.161 | 0.58548 | 4 | 0 | 13 | 49.57 |
CCN1CCN(C)NC1=S | CCN1CCN(C)NC1=S | true | CCC1CCC(C)CC1C | S=C1NCCNN1 | 159.258 | 45.6107 | 0.0432 | 2 | 1 | 23 | 18.51 |
CC1NS(=O)(=O)C(=C1)C#N | CC1C=C(C#N)S(=O)(=O)N1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 158.182 | 35.2135 | -0.28462 | 3 | 1 | 16 | 69.96 |
CC1CC(C)(C)S(=O)(=O)N1 | CC1CC(C)(C)S(=O)(=O)N1 | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 163.242 | 40.2135 | 0.4766 | 2 | 1 | 23 | 46.17 |
C=C(C#N)N1SC=CC1=N | C=C(C#N)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 151.194 | 39.1067 | 1.02335 | 4 | 1 | 15 | 52.57 |
C=CC(=O)C1OCS1(=O)=O | C=CC(=O)C1OCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)COC1 | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
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