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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNN1C=C(Cl)C=C1O | CCNn1cc(Cl)cc1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 41.0085 | 1.4105 | 3 | 2 | 19 | 37.19 |
CNC1C=CS(=O)(=O)C1=C | C=C1C(NC)C=CS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CC=CS1(=O)=O | 159.21 | 40.0475 | 0.0302 | 3 | 1 | 19 | 46.17 |
CCC1=C(C)C(=O)SN1C | CCc1c(C)c(=O)sn1C | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 157.238 | 43.675 | 1.31762 | 3 | 0 | 21 | 22 |
O=C(N=C1NC=CS1)C#C | C#CC(=O)N=c1[nH]ccs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ccs1 | 152.178 | 38.0727 | 0.1367 | 2 | 1 | 14 | 45.22 |
CC(O)C1CNNC(=S)N1 | CC(O)C1CNNC(=S)N1 | true | CC1CCCC(C(C)C)C1 | S=C1NCCNN1 | 161.23 | 42.3409 | -1.2819 | 3 | 4 | 21 | 56.32 |
C=CN1SC(=N)N=C1C#C | C#Cc1nc(=N)sn1C=C | false | CCC1CC(C)CC1CC | N=c1nc[nH]s1 | 151.194 | 40.2807 | 0.50587 | 4 | 1 | 15 | 41.67 |
C=CC1=NC2=NCCN2S1 | C=CC1=NC2=NCCN2S1 | true | CCC1CC2CCCC2C1 | C1=NC2=NCCN2S1 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
OC(=O)CCC1=NC=CS1 | O=C(O)CCc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.194 | 38.0708 | 1.1603 | 3 | 1 | 17 | 50.19 |
CC1CONC(=S)NC=N1 | CC1CONC(=S)NC=N1 | true | CC1CCCC(C)CCC1 | S=C1NC=NCCON1 | 159.214 | 42.7754 | -0.1875 | 3 | 2 | 19 | 45.65 |
CCS(=O)(=O)N(O)C(C)=N | CCS(=O)(=O)N(O)C(C)=N | true | CCC(C)(C)C(C)C(C)C | 166.202 | 36.487 | 0.02447 | 4 | 2 | 20 | 81.46 | |
CC(=N)NCS(=O)(=O)CO | CC(=N)NCS(=O)(=O)CO | true | CCC(C)(C)CCC(C)C | 166.202 | 37.409 | -1.10473 | 4 | 3 | 20 | 90.25 | |
CON1SC=C(C=C)C1=N | C=Cc1csn(OC)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 156.21 | 40.7587 | 0.73047 | 4 | 1 | 18 | 38.01 |
ClC1=CNC2=C1C=CCN2 | Clc1c[nH]c2c1C=CCN2 | false | CC1CCC2CCCCC12 | C1=Cc2cc[nH]c2NC1 | 154.6 | 43.3264 | 2.1068 | 1 | 2 | 17 | 27.82 |
COC1=CSC2=C1N=CS2 | COc1csc2scnc12 | false | CCC1CCC2CCCC12 | c1cc2ncsc2s1 | 171.246 | 44.049 | 2.3664 | 4 | 0 | 15 | 22.12 |
C#CC1=NN2SC=CC2=C1 | C#Cc1cc2ccsn2n1 | false | CCC1CC2CCCC2C1 | c1cc2ccsn2n1 | 148.19 | 41.004 | 1.3771 | 3 | 0 | 14 | 17.3 |
CC1CCC(O)S(=O)(=O)N1 | CC1CCC(O)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCCN1 | 165.214 | 36.7583 | -0.5935 | 3 | 2 | 21 | 66.4 |
CN(CS(=O)(=O)C#N)N=C | C=NN(C)CS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 161.186 | 36.7118 | -0.61282 | 5 | 0 | 17 | 73.53 | |
CC1C(O)CC(O)S1(=O)=O | CC1C(O)CC(O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCCC1 | 166.198 | 35.0124 | -1.1273 | 4 | 2 | 20 | 74.6 |
NN1C=CC(O)CNC1=S | NN1C=CC(O)CNC1=S | true | CC1CCC(C)C(C)CC1 | S=C1NC=CCCN1 | 159.214 | 41.7739 | -1.0752 | 3 | 3 | 19 | 61.52 |
CNN1N=C(C)C(Cl)=C1O | CNn1nc(C)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 161.592 | 38.9235 | 0.72382 | 4 | 2 | 18 | 50.08 |
NC1=CN=C(S1)C1CCC1 | Nc1cnc(C2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCC2)n1 | 154.238 | 43.1184 | 1.9928 | 3 | 1 | 20 | 38.91 |
COC1=NC2=CSN=C2N1 | COc1nc2csnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2csnc2[nH]1 | 155.182 | 38.3177 | 1.028 | 4 | 1 | 15 | 50.8 |
S=C1NC(C#N)C2CCN12 | N#CC1NC(=S)N2CCC12 | false | CCC1CC(C)C2CCC12 | S=C1NCC2CCN12 | 153.21 | 40.2457 | -0.15902 | 2 | 1 | 17 | 39.06 |
OCC1CC2=CSC=C2O1 | OCC1Cc2cscc2O1 | false | CCC1CC2CCCC2C1 | c1scc2c1CCO2 | 156.206 | 39.5248 | 1.0439 | 3 | 1 | 18 | 29.46 |
CC=CCN(C)C(=S)NO | CC=CCN(C)C(=S)NO | true | CCCCC(C)C(C)CC | 160.242 | 44.9642 | 0.758 | 2 | 2 | 22 | 35.5 | |
OCCC1=C(Cl)C(O)=CN1 | OCCc1[nH]cc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 161.588 | 38.2573 | 0.9085 | 2 | 3 | 18 | 56.25 |
O=S1(=O)COC2=NC=CN12 | O=S1(=O)COc2nccn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COc2nccn21 | 160.154 | 32.0398 | -0.5891 | 5 | 0 | 14 | 61.19 |
CC=CCCS(=O)(=O)C#N | CC=CCCS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
CCCOCC1=CN=NS1 | CCCOCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 158.226 | 39.856 | 1.4647 | 4 | 0 | 20 | 35.01 |
NC1=C(C#C)C(=CS1)C#N | C#Cc1c(C#N)csc1N | false | CCC1CCC(C)C1CC | c1ccsc1 | 148.19 | 41.3814 | 1.18328 | 3 | 1 | 14 | 49.81 |
NCC(C=C)C1=CSN=N1 | C=CC(CN)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 155.226 | 41.9014 | 0.7664 | 4 | 1 | 19 | 51.8 |
O=S1(=O)NCC2=CCNC12 | O=S1(=O)NCC2=CCNC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2=CCNC21 | 160.198 | 36.7962 | -1.2249 | 3 | 2 | 18 | 58.2 |
CC1=C(N)C2=C(NC=N2)S1 | Cc1sc2[nH]cnc2c1N | false | CC1CC2CCCC2C1C | c1nc2ccsc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
NC(=N)ON1C=CC(Cl)=C1 | N=C(N)On1ccc(Cl)c1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 159.576 | 37.9361 | 0.46357 | 3 | 2 | 16 | 64.03 |
CCN1CC2=NSC(O)=C12 | CCN1Cc2nsc(O)c21 | false | CCC1CC2CCC(C)C12 | c1snc2c1NC2 | 156.21 | 40.5028 | 1.1886 | 4 | 1 | 18 | 36.36 |
O=S1(=O)CN2N=CC=C2O1 | O=S1(=O)Cn2nccc2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cn2nccc2O1 | 160.154 | 31.7748 | -0.4372 | 5 | 0 | 14 | 61.19 |
OCCC1=CN=C(S1)C#C | C#Cc1ncc(CCO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 40.8388 | 0.6592 | 3 | 1 | 17 | 33.12 |
CCCCNS(=O)(=O)C=C | C=CS(=O)(=O)NCCCC | false | CCCCCC(C)(C)CC | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 | |
C=C1C=CC2=C1NC(=O)S2 | C=C1C=Cc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Cc2sc(=O)[nH]c21 | 151.19 | 43.0077 | 1.4764 | 2 | 1 | 15 | 32.86 |
CCCCC1=NSC(O)=C1 | CCCCc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.238 | 42.3908 | 2.1913 | 3 | 1 | 21 | 33.12 |
CC(C)=CC1CS(=O)(=O)N1 | CC(C)=CC1CS(=O)(=O)N1 | true | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
COCC1=NSC=C1C#N | COCc1nscc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 37.542 | 1.16118 | 4 | 0 | 16 | 45.91 |
COC1=CSC=C1CC=C | C=CCc1cscc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 44.772 | 2.4852 | 2 | 0 | 20 | 9.23 |
CC12CC(OC=C1)S2(=O)=O | CC12C=COC(C1)S2(=O)=O | false | CC12CCCC(C1)C2(C)C | O=S1(=O)C2C=COC1C2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
C#CC1CC1C1=CSN=N1 | C#CC1CC1c1csnn1 | false | CCC1CC1C1CCCC1 | c1snnc1C1CC1 | 150.206 | 39.59 | 1.2748 | 3 | 0 | 16 | 25.78 |
NC1=CC(N)=C(Cl)C=C1N | Nc1cc(N)c(Cl)cc1N | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 157.604 | 44.6892 | 1.0866 | 3 | 3 | 18 | 78.06 |
CCCOC1=NSN=C1C | CCCOc1nsnc1C | false | CCCCC1CCCC1C | c1cnsn1 | 158.226 | 40.432 | 1.63532 | 4 | 0 | 20 | 35.01 |
O=C(CC#C)C1=CC=NS1 | C#CCC(=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.19 | 39.8945 | 1.3491 | 3 | 0 | 15 | 29.96 |
OCC1=CC2=C(CNC2)S1 | OCc1cc2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CNC2 | 155.222 | 40.7855 | 0.8436 | 3 | 2 | 19 | 32.26 |
CN1SC=C(C)C1=NC=O | Cc1csn(C)c1=NC=O | false | CCCC1C(C)CCC1C | N=c1ccs[nH]1 | 156.21 | 39.654 | 0.45212 | 3 | 0 | 18 | 34.36 |
CC1=C(N)N2SC=CC2=N1 | Cc1nc2ccsn2c1N | false | CC1CC2CCCC2C1C | c1cn2sccc2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CC(C)(C#C)C1=NN=NS1 | C#CC(C)(C)c1nnns1 | false | CCC(C)(C)C1CCCC1 | c1nnns1 | 153.21 | 39.563 | 0.8439 | 4 | 0 | 17 | 38.67 |
NCC1=C(NC(=O)S1)C=C | C=Cc1[nH]c(=O)sc1CN | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 156.21 | 42.9221 | 0.5381 | 3 | 2 | 18 | 58.88 |
CNN(CCN)S(C)(=O)=O | CNN(CCN)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 167.234 | 39.6639 | -1.6589 | 4 | 2 | 23 | 75.43 | |
CC1=C(CN)SC(N)=C1Cl | Cc1c(CN)sc(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 176.672 | 46.3698 | 1.75082 | 3 | 2 | 19 | 52.04 |
NCC1=NC(=CS1)C1CN1 | NCc1nc(C2CN2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CN2)cs1 | 155.226 | 40.7491 | 0.2461 | 4 | 2 | 19 | 60.85 |
S=C1NCC2(CC2C#C)N1 | C#CC1CC12CNC(=S)N2 | false | CCC1CC12CCC(C)C2 | S=C1NCC2(CC2)N1 | 152.222 | 43.4074 | -0.144 | 1 | 2 | 18 | 24.06 |
CCC1CC(=O)S(=O)(=O)C1 | CCC1CC(=O)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=C1CCCS1(=O)=O | 162.21 | 37.1918 | 0.3577 | 3 | 0 | 20 | 51.21 |
CC1(C)NCS(=O)(=O)C1O | CC1(C)NCS(=O)(=O)C1O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCNC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
ON1C=C(Cl)C(=N)N1C=C | C=Cn1c(=N)c(Cl)cn1O | false | CCC1C(C)CC(C)C1C | N=c1cc[nH][nH]1 | 159.576 | 36.8582 | 0.76027 | 4 | 2 | 16 | 53.94 |
CC1=C2SC=C(N)N2N=C1 | Cc1cnn2c(N)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccn2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CON=C1SN(C=C1)N=C | C=Nn1ccc(=NOC)s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 157.198 | 39.828 | 0.4754 | 5 | 0 | 17 | 38.88 |
NC1=C(O)NC2=CSC=C12 | Nc1c(O)[nH]c2cscc12 | false | CC1CC2CCCC2C1C | c1cc2cscc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
NC=C1C(=C)CNS1(=O)=O | C=C1CNS(=O)(=O)C1=CN | false | CCC1C(C)CCC1(C)C | C=C1CNS(=O)(=O)C1=C | 160.198 | 38.3329 | -0.7243 | 3 | 2 | 18 | 72.19 |
C1C2CC1C1=CSN=C1C2 | c1snc2c1C1CC(C2)C1 | false | C1CC2CC3CC(C3)C2C1 | c1snc2c1C1CC(C2)C1 | 151.234 | 41.283 | 2.1928 | 2 | 0 | 19 | 12.89 |
OCS(=O)(=O)C1=CCOC1 | O=S(=O)(CO)C1=CCOC1 | false | CCC(C)(C)C1CCCC1 | C1=CCOC1 | 164.182 | 34.9076 | -0.7349 | 4 | 1 | 18 | 63.6 |
CCN(O)S(=O)(=O)CCN | CCN(O)S(=O)(=O)CCN | true | CCCC(C)(C)C(C)CC | 168.218 | 37.0077 | -1.014 | 4 | 2 | 22 | 83.63 | |
C=NN1CC(=C)NS1(=O)=O | C=NN1CC(=C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1CNS(=O)(=O)N1 | 161.186 | 37.4505 | -0.7343 | 3 | 1 | 17 | 61.77 |
CC1NC(=S)NCC11CC1 | CC1NC(=S)NCC12CC2 | false | CC1CCC2(CC2)C(C)C1 | S=C1NCC2(CC2)CN1 | 156.254 | 44.8654 | 0.6328 | 1 | 2 | 22 | 24.06 |
CNN1C2CC(C2)NC1=S | CNN1C(=S)NC2CC1C2 | false | CCC1C(C)CC2CC1C2 | S=C1NC2CC(C2)N1 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
OS(=O)(=O)C=CNCC=C | C=CCNC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 163.198 | 38.8883 | 0.121 | 3 | 2 | 19 | 66.4 | |
CC1CC1(O)S(=O)(=O)C=O | CC1CC1(O)S(=O)(=O)C=O | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 164.182 | 34.4011 | -0.6802 | 4 | 1 | 18 | 71.44 |
CC1=C(CC=C1)NC(N)=S | CC1=C(NC(N)=S)CC=C1 | false | CC(C)CC1CCCC1C | C1=CCC=C1 | 154.238 | 46.3781 | 1.0535 | 1 | 2 | 20 | 38.05 |
CCC(CN)NS(N)(=O)=O | CCC(CN)NS(N)(=O)=O | true | CCC(CC)CC(C)(C)C | 167.234 | 39.3763 | -1.4832 | 3 | 3 | 23 | 98.21 | |
OC(C=C)C1COS1(=O)=O | C=CC(O)C1COS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCO1 | 164.182 | 34.8636 | -0.7381 | 4 | 1 | 18 | 63.6 |
CC1CC2=C(O1)SC(=O)N2 | CC1Cc2[nH]c(=O)sc2O1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)OCC2 | 157.194 | 38.7337 | 0.7598 | 3 | 1 | 17 | 42.09 |
ClC1=C2NC(=O)CN2C=C1 | O=C1Cn2ccc(Cl)c2N1 | false | CC1CC2CCC(C)C2C1 | O=C1Cn2cccc2N1 | 156.572 | 38.0717 | 1.0936 | 2 | 1 | 15 | 34.03 |
CC#CC1=NSC(=O)N1C | CC#Cc1nsc(=O)n1C | false | CCCC1CCC(C)C1C | O=c1[nH]cns1 | 154.194 | 39.907 | 0.2132 | 4 | 0 | 16 | 34.89 |
OCC1=CC=C2C=CSN12 | OCc1ccc2ccsn12 | false | CCC1CCC2CCCC12 | c1cc2ccsn2c1 | 153.206 | 41.1968 | 1.4931 | 3 | 1 | 17 | 24.64 |
C=C(NC=O)C1=CSN=N1 | C=C(NC=O)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 155.182 | 38.1427 | 0.2548 | 4 | 1 | 15 | 54.88 |
CC1=CN2CC=CC2=C1Cl | Cc1cn2c(c1Cl)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2cccn2C1 | 153.612 | 43.213 | 2.47672 | 1 | 0 | 18 | 4.93 |
CNCC1OS(=O)(=O)C1C | CNCC1OS(=O)(=O)C1C | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCO1 | 165.214 | 37.1815 | -0.6771 | 4 | 1 | 21 | 55.4 |
O=S1(=O)CC2C=CCN2C1 | O=S1(=O)CC2C=CCN2C1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2C=CCN2C1 | 159.21 | 38.2878 | -0.3873 | 3 | 0 | 19 | 37.38 |
CC1=CC=NS(=O)(=O)C1=C | C=C1C(C)=CC=NS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1C=CC=NS1(=O)=O | 157.194 | 40.3088 | 0.8606 | 2 | 0 | 17 | 46.5 |
CN=C1SNC(=C1)C(N)=O | CN=c1cc(C(N)=O)[nH]s1 | false | CCC1CCC(C(C)C)C1 | N=c1cc[nH]s1 | 157.198 | 38.6746 | -0.2944 | 3 | 2 | 17 | 71.24 |
NC1C2(CC2)ONS1(=O)=O | NC1C2(CC2)ONS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CC2)ON1 | 164.186 | 33.0809 | -1.3316 | 4 | 2 | 18 | 81.42 |
CC1=C2NCC(N)C2=CS1 | Cc1scc2c1NCC2N | false | CC1CCC2C(C)CCC12 | c1scc2c1CCN2 | 154.238 | 44.4741 | 1.48182 | 3 | 2 | 20 | 38.05 |
O=C1NC=CC2=C1SN=C2 | O=c1[nH]ccc2cnsc12 | false | CC1CCCC2CCCC12 | O=c1[nH]ccc2cnsc12 | 152.178 | 40.2407 | 0.9846 | 3 | 1 | 14 | 45.75 |
O=S1(=O)CCC2NCC2C1 | O=S1(=O)CCC2NCC2C1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CCC2NCC2C1 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 46.17 |
OC1=C(NC(=N)S1)C1CN1 | N=c1[nH]c(C2CN2)c(O)s1 | false | CC1CC(C)C(C2CC2)C1 | N=c1[nH]c(C2CN2)cs1 | 157.198 | 36.9329 | -0.09443 | 4 | 4 | 17 | 81.81 |
NCC(=C)N1SC=CC1=N | C=C(CN)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 155.226 | 42.5481 | 0.45847 | 4 | 2 | 19 | 54.8 |
N=C(NC=O)C1=NC=CS1 | N=C(NC=O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.182 | 38.1424 | 0.21447 | 4 | 2 | 15 | 65.84 |
CC(C)COS(=O)(=O)CO | CC(C)COS(=O)(=O)CO | true | CCC(C)(C)CCC(C)C | 168.214 | 36.7956 | -0.0614 | 4 | 1 | 22 | 63.6 | |
OC1=CSC(C#N)=C1C=C | C=Cc1c(O)csc1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.19 | 40.7898 | 1.96838 | 3 | 1 | 15 | 44.02 |
CS(=O)(=O)N1C=CN=C1N | CS(=O)(=O)n1ccnc1N | false | CC1CCCC1C(C)(C)C | c1c[nH]cn1 | 161.186 | 36.8812 | -0.727 | 5 | 1 | 17 | 77.98 |
CS(=O)(=O)N1CC1C=NN | CS(=O)(=O)N1CC1C=NN | true | CCCC1CC1C(C)(C)C | C1CN1 | 163.202 | 38.0172 | -1.4253 | 4 | 1 | 19 | 75.53 |
NC(=S)NC=CC#CCO | NC(=S)NC=CC#CCO | true | CCCCCCCC(C)C | 156.21 | 43.9229 | -0.671 | 2 | 3 | 18 | 58.28 | |
CC1=C(CCO)NSC1=O | Cc1c(CCO)[nH]sc1=O | false | CCCC1CCC(C)C1C | O=c1cc[nH]s1 | 159.21 | 40.4665 | 0.27962 | 3 | 2 | 19 | 53.09 |
CC1=CN(C=NN)C=C1Cl | Cc1cn(C=NN)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 157.604 | 42.2564 | 1.20002 | 3 | 1 | 18 | 43.31 |
OC1CCCC(=O)S1(=O)=O | O=C1CCCC(O)S1(=O)=O | false | CC1CCCC(C)C1(C)C | O=C1CCCCS1(=O)=O | 164.182 | 33.7846 | -0.5699 | 4 | 1 | 18 | 71.44 |
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