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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=CC1=C(N)SC(=N)N1 | CC=Cc1[nH]c(=N)sc1N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 155.226 | 43.6448 | 1.17097 | 3 | 3 | 19 | 65.66 |
CN1C=C(CN)CS1(=O)=O | CN1C=C(CN)CS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 162.214 | 38.6872 | -0.8958 | 3 | 1 | 20 | 63.4 |
CC1NC(=S)NC(=C)C=C1 | C=C1C=CC(C)NC(=S)N1 | false | CC1CCC(C)CC(C)C1 | C=C1C=CCNC(=S)N1 | 154.238 | 46.6114 | 0.9225 | 1 | 2 | 20 | 24.06 |
CCCOC1=CC=C(C)S1 | CCCOc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.25 | 44.842 | 2.84532 | 2 | 0 | 22 | 9.23 |
CC#CC1=CC(Cl)=C(O)S1 | CC#Cc1cc(Cl)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 172.636 | 43.5458 | 2.4785 | 2 | 1 | 15 | 20.23 |
CNC1=C(SN=C1)C(C)=O | CNc1cnsc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
CCC1CCN1C(=S)NN | CCC1CCN1C(=S)NN | true | CCC(C)C1CCC1CC | C1CNC1 | 159.258 | 45.3231 | 0.2189 | 2 | 2 | 23 | 41.29 |
CNC1=C(O)C(OC)=CS1 | CNc1scc(OC)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 159.21 | 42.0825 | 1.504 | 4 | 2 | 19 | 41.49 |
CCC(=O)C(=C)S(C)(=O)=O | C=C(C(=O)CC)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
CNC(=O)C1=NN=C(C)S1 | CNC(=O)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 157.198 | 38.0362 | 0.20612 | 4 | 1 | 17 | 54.88 |
O=S1(=O)C2NC3C2CNC13 | O=S1(=O)C2NC3C2CNC31 | false | CC1(C)C2CCC3C2CC31 | O=S1(=O)C2NC3C2CNC31 | 160.198 | 34.9122 | -1.7418 | 4 | 2 | 18 | 58.2 |
CC1=CN2C(=N)NSC2=C1 | Cc1cc2s[nH]c(=N)n2c1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]sc2cccn12 | 153.21 | 40.2164 | 1.11679 | 3 | 2 | 17 | 44.05 |
COC(C)C1=C(C)SN=C1 | COC(C)c1cnsc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.238 | 42.275 | 2.15892 | 3 | 0 | 21 | 22.12 |
CC#CC=CS(=O)(=O)C#C | C#CS(=O)(=O)C=CC#CC | false | CCCCCC(C)(C)CC | 154.19 | 40.3428 | 0.5289 | 2 | 0 | 16 | 34.14 | |
NC1=CS(=O)(=O)NOCC1 | NC1=CS(=O)(=O)NOCC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCON1 | 164.186 | 34.8949 | -0.9588 | 4 | 2 | 18 | 81.42 |
O=C1CCCC2=C1N=NS2 | O=C1CCCc2snnc21 | false | CC1CCCC2CCCC12 | O=C1CCCc2snnc21 | 154.194 | 37.1775 | 1.0571 | 4 | 0 | 16 | 42.85 |
CC(C=C)C1=CSN=C1C | C=CC(C)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.25 | 45.463 | 2.74102 | 2 | 0 | 21 | 12.89 |
C#CC1COC2=C1N=NS2 | C#CC1COc2snnc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2O1 | 152.178 | 36.978 | 0.6473 | 4 | 0 | 14 | 35.01 |
COC(CO)C1=CSC=N1 | COC(CO)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 159.21 | 38.9498 | 0.8229 | 4 | 1 | 19 | 42.35 |
COC(C)(OC)S(C)(=O)=O | COC(C)(OC)S(C)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 168.214 | 37.2668 | -0.0025 | 4 | 0 | 22 | 52.6 | |
CCS(=O)(=O)C1CN1C=N | CCS(=O)(=O)C1CN1C=N | true | CCC1CC1C(C)(C)CC | C1CN1 | 162.214 | 38.7385 | -0.33013 | 3 | 1 | 20 | 61 |
CC1=CN2C=C(C)C=C2S1 | Cc1cc2sc(C)cn2c1 | false | CC1CC2CC(C)CC2C1 | c1cc2sccn2c1 | 151.234 | 44.748 | 2.61764 | 2 | 0 | 19 | 4.41 |
OCS(=O)(=O)CC=NN=C | C=NN=CCS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 164.186 | 38.9136 | -0.9626 | 5 | 1 | 18 | 79.09 | |
CC(CO)C1=CSN=C1C | Cc1nscc1C(C)CO | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.238 | 42.3518 | 1.54732 | 3 | 1 | 21 | 33.12 |
CCON1CCCS1(=O)=O | CCON1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 165.214 | 36.7358 | -0.0266 | 3 | 0 | 21 | 46.61 |
CC(C=C)C1CS(=O)(=O)O1 | C=CC(C)C1CS(=O)(=O)O1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 162.21 | 38.0208 | 0.5371 | 3 | 0 | 20 | 43.37 |
C1C=NOC1C1=NSN=C1 | C1=NOC(c2cnsn2)C1 | false | C1CCC(C2CCCC2)C1 | C1=NOC(c2cnsn2)C1 | 155.182 | 36.844 | 0.9853 | 5 | 0 | 15 | 47.37 |
CCC(C)(O)C1=CN=NS1 | CCC(C)(O)c1cnns1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 158.226 | 39.7708 | 1.1556 | 4 | 1 | 20 | 46.01 |
C1CC11NCC2=CSC=C12 | c1scc2c1CNC21CC1 | false | C1CC2CCC3(CC3)C2C1 | c1scc2c1CNC21CC1 | 151.234 | 42.0707 | 1.8404 | 2 | 1 | 19 | 12.03 |
CC1NC(=S)NOC1C#C | C#CC1ONC(=S)NC1C | false | CCC1CCC(C)CC1C | S=C1NCCON1 | 156.21 | 42.0374 | -0.214 | 2 | 2 | 18 | 33.29 |
O=CCC1N=CNS1(=O)=O | O=CCC1N=CNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CN=CN1 | 162.17 | 35.0165 | -1.1372 | 4 | 1 | 16 | 75.6 |
OC1CNC1C1=NSC=N1 | OC1CNC1c1ncsn1 | false | CC1CCC1C1CCCC1 | c1nc(C2CCN2)ns1 | 157.198 | 36.6595 | -0.4567 | 5 | 2 | 17 | 58.04 |
S=C1NC2C3OCC(N1)C23 | S=C1NC2COC3C(N1)C23 | false | CC1CC2CCC3C(C1)C23 | S=C1NC2COC3C(N1)C23 | 156.21 | 39.6754 | -0.7701 | 2 | 2 | 18 | 33.29 |
CC1=CC(O)=C(CCN)S1 | Cc1cc(O)c(CCN)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.238 | 43.4792 | 1.26332 | 3 | 2 | 21 | 46.25 |
CC(C)(C)OS(=O)(=O)C=C | C=CS(=O)(=O)OC(C)(C)C | false | CCC(C)(C)CC(C)(C)C | 164.226 | 39.9548 | 1.2748 | 3 | 0 | 22 | 43.37 | |
NS(=O)(=O)CN=CNC=C | C=CNC=NCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 163.202 | 39.7989 | -1.0062 | 3 | 2 | 19 | 84.55 | |
CC(C#CC=O)S(N)(=O)=O | CC(C#CC=O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 161.182 | 36.4092 | -1.1343 | 3 | 1 | 17 | 77.23 | |
CC1NC1S(=O)(=O)C1CO1 | CC1NC1S(=O)(=O)C1CO1 | true | CC1CC1C(C)(C)C1CC1 | O=S(=O)(C1CN1)C1CO1 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 68.61 |
CCS(=O)(=O)C1=NOC=N1 | CCS(=O)(=O)c1ncon1 | false | CCC(C)(C)C1CCCC1 | c1ncon1 | 162.17 | 32.0248 | -0.1368 | 5 | 0 | 16 | 73.06 |
CC(C#N)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(C)C#N | false | CCCC(C)(C)C(C)CC | 159.21 | 39.0588 | 0.49928 | 3 | 0 | 19 | 57.93 | |
CC=CS(=O)(=O)NN(C)C | CC=CS(=O)(=O)NN(C)C | true | CCCC(C)(C)CC(C)C | 164.23 | 40.5565 | -0.084 | 3 | 1 | 22 | 49.41 | |
CC1CC2=C(C1)SC(=N)N2 | CC1Cc2[nH]c(=N)sc2C1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2c(s1)CCC2 | 154.238 | 41.0964 | 1.29037 | 2 | 2 | 20 | 39.64 |
CC1=C(C)C(C=C)=C(N)S1 | C=Cc1c(N)sc(C)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 153.25 | 48.2964 | 2.59014 | 2 | 1 | 21 | 26.02 |
CC=CN(C1CC1)C(N)=S | CC=CN(C(N)=S)C1CC1 | false | CCCC(C(C)C)C1CC1 | C1CC1 | 156.254 | 46.4604 | 1.228 | 1 | 1 | 22 | 29.26 |
CC(O)S(=O)(=O)CC1CC1 | CC(O)S(=O)(=O)CC1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
C1NC1C1OC2=CSC=C12 | c1scc2c1OC2C1CN1 | false | C1CC2CC(C3CC3)C2C1 | c1scc2c1OC2C1CN1 | 153.206 | 39.4787 | 1.1534 | 3 | 1 | 17 | 31.17 |
CC(C)(O)C(=N)NC(N)=S | CC(C)(O)C(=N)NC(N)=S | true | CC(C)CC(C)C(C)(C)C | 161.23 | 43.9456 | -0.43223 | 3 | 4 | 21 | 82.13 | |
C=NNC(=S)NC(=C)C#C | C#CC(=C)NC(=S)NN=C | false | CCCC(C)CC(C)CC | 153.21 | 46.3914 | 0.213 | 2 | 2 | 17 | 36.42 | |
NCC(C1CN1)S(O)(=O)=O | NCC(C1CN1)S(=O)(=O)O | false | CCC(C1CC1)C(C)(C)C | C1CN1 | 166.202 | 36.1817 | -1.8267 | 4 | 3 | 20 | 102.33 |
N=C1SNC(C=CC=O)=C1 | N=c1cc(C=CC=O)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 154.194 | 39.6224 | 0.76777 | 3 | 2 | 16 | 56.71 |
CC1NNS(=O)(=O)C11CO1 | CC1NNS(=O)(=O)C12CO2 | false | CC1CCC(C)(C)C12CC2 | O=S1(=O)NNCC12CO2 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 70.73 |
CCOCC1=CSC=C1C | CCOCc1cscc1C | false | CCCCC1CCCC1C | c1ccsc1 | 156.25 | 44.386 | 2.59302 | 2 | 0 | 22 | 9.23 |
NCCC1CN(C1)C(N)=S | NCCC1CN(C(N)=S)C1 | false | CCCC1CC(C(C)C)C1 | C1CNC1 | 159.258 | 45.5198 | -0.4894 | 2 | 2 | 23 | 55.28 |
CCC(O)C=NNC(N)=S | CCC(O)C=NNC(N)=S | true | CCC(C)CCCC(C)C | 161.23 | 44.7109 | -0.4237 | 3 | 3 | 21 | 70.64 | |
C=CN1CCCONC1=S | C=CN1CCCONC1=S | true | CCC1CCCCCC1C | S=C1NCCCON1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
ON1SC(=NC2CC2)N=C1 | On1cnc(=NC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1nc(=NC2CC2)s[nH]1 | 157.198 | 35.8735 | 0.245 | 5 | 1 | 17 | 50.41 |
CC1(C)NS(=O)(=O)C1(C)O | CC1(C)NS(=O)(=O)C1(C)O | true | CC1(C)CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 36.7583 | -0.5935 | 3 | 2 | 21 | 66.4 |
CN(C)C1=CC=C(S1)C=O | CN(C)c1ccc(C=O)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.222 | 44.0335 | 1.6266 | 3 | 0 | 19 | 20.31 |
O=CNC(=S)NNC1CC1 | O=CNC(=S)NNC1CC1 | true | CCCC(C)CCC1CC1 | C1CC1 | 159.214 | 41.0911 | -0.7261 | 3 | 3 | 19 | 53.16 |
OC(C#CC=C)S(O)(=O)=O | C=CC#CC(O)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 162.166 | 35.5284 | -0.618 | 3 | 2 | 16 | 74.6 | |
OC12CC(NN=C1)S2(=O)=O | O=S1(=O)C2CC1(O)C=NN2 | false | CC12CCCC(C1)C2(C)C | O=S1(=O)C2C=NNC1C2 | 162.17 | 33.9023 | -1.5914 | 5 | 2 | 16 | 78.76 |
CCCOS(=O)(=O)CC#C | C#CCS(=O)(=O)OCCC | false | CCCCC(C)(C)CCC | 162.21 | 38.8628 | 0.376 | 3 | 0 | 20 | 43.37 | |
O=C1CNCC2=CSC=C12 | O=C1CNCc2cscc21 | false | CC1CCCC2CCCC12 | O=C1CNCc2cscc21 | 153.206 | 40.3562 | 1.034 | 3 | 1 | 17 | 29.1 |
O=S1(=O)NC2=CNC=C2N1 | O=S1(=O)Nc2c[nH]cc2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Nc2c[nH]cc2N1 | 159.17 | 36.9579 | 0.0969 | 2 | 3 | 15 | 73.99 |
OCC(=C)C1=COC=C1Cl | C=C(CO)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 158.584 | 39.8378 | 1.9385 | 2 | 1 | 17 | 33.37 |
OCC(C#C)C1=CC=NS1 | C#CC(CO)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 153.206 | 40.7738 | 0.8522 | 3 | 1 | 17 | 33.12 |
CN1CC2(CC2)N(N)C1=S | CN1CC2(CC2)N(N)C1=S | true | CC1CC2(CC2)C(C)C1C | S=C1NCC2(CC2)N1 | 157.242 | 43.2194 | -0.075 | 2 | 1 | 21 | 32.5 |
OCCC=CC1=CSC=C1 | OCCC=Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 45.0558 | 2.1437 | 2 | 1 | 20 | 20.23 |
CC1NC1S(=O)(=O)NC=C | C=CNS(=O)(=O)C1NC1C | false | CCCC(C)(C)C1CC1C | C1CN1 | 162.214 | 38.6382 | -0.6329 | 3 | 2 | 20 | 68.11 |
CCCN1C(=N)SC=C1C | CCCn1c(C)csc1=N | false | CCCC1C(C)CCC1C | N=c1[nH]ccs1 | 156.254 | 43.1917 | 1.74749 | 3 | 1 | 22 | 28.78 |
OS(=O)(=O)CC1CCOC1 | O=S(=O)(O)CC1CCOC1 | false | CC(C)(C)CC1CCCC1 | C1CCOC1 | 166.198 | 35.3416 | -0.0893 | 3 | 1 | 20 | 63.6 |
CC1CNC2=C1SN=C2N | CC1CNc2c(N)nsc21 | false | CC1CCC2C(C)CCC12 | c1nsc2c1NCC2 | 155.226 | 43.4311 | 1.2543 | 4 | 2 | 19 | 50.94 |
CC(C)=NN=C1NC=CS1 | CC(C)=NN=c1[nH]ccs1 | false | CC(C)CCC1CCCC1 | N=c1[nH]ccs1 | 155.226 | 43.0157 | 1.3727 | 3 | 1 | 19 | 40.51 |
OCC1=CC(NN=C)=NS1 | C=NNc1cc(CO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.198 | 41.2085 | 0.6629 | 5 | 2 | 17 | 57.51 |
ClC1=C2COC(=O)N2C=C1 | O=C1OCc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | O=C1OCc2cccn21 | 157.556 | 35.025 | 1.6398 | 3 | 0 | 14 | 31.23 |
CNN1SC(OC)=CC1=N | CNn1sc(OC)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 159.214 | 40.0004 | 0.21097 | 5 | 2 | 19 | 50.04 |
CN(C)S(=O)(=O)CCC=C | C=CCCS(=O)(=O)N(C)C | false | CCCCC(C)(C)C(C)C | 163.242 | 42.2878 | 0.4539 | 2 | 0 | 23 | 37.38 | |
OC1=C2CCCN2C(=N)S1 | N=c1sc(O)c2n1CCC2 | false | CC1CC(C)C2CCCC12 | N=c1scc2n1CCC2 | 156.21 | 38.1495 | 0.68087 | 4 | 2 | 18 | 49.01 |
CN=C1NN=C(CC#N)S1 | CN=c1[nH]nc(CC#N)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ncs1 | 154.198 | 37.2687 | 0.06778 | 4 | 1 | 16 | 64.83 |
C=C1CN=C2C=CSN2C1 | C=C1CN=C2C=CSN2C1 | true | CC1CCC2CCCC2C1 | C=C1CN=C2C=CSN2C1 | 152.222 | 44.879 | 1.4322 | 3 | 0 | 18 | 15.6 |
CC(=O)CS(=O)(=O)C1CC1 | CC(=O)CS(=O)(=O)C1CC1 | true | CC(C)CC(C)(C)C1CC1 | C1CC1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
CN(C(N)=S)C1=CCC=C1 | CN(C(N)=S)C1=CCC=C1 | true | CC(C)C(C)C1CCCC1 | C1=CCC=C1 | 154.238 | 46.3884 | 1.0056 | 1 | 1 | 20 | 29.26 |
CC1=C2NC=C(Cl)C2=CS1 | Cc1scc2c(Cl)c[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 171.652 | 45.9227 | 3.19122 | 1 | 1 | 16 | 15.79 |
CC(C#N)N1SC(=N)N=C1 | CC(C#N)n1cnc(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 154.198 | 36.2827 | 0.50865 | 5 | 1 | 16 | 65.46 |
CC(=C)N1SC=CC1=NO | C=C(C)n1sccc1=NO | false | CCC1CCCC1C(C)C | N=c1ccs[nH]1 | 156.21 | 40.6625 | 1.3301 | 4 | 1 | 18 | 37.52 |
CC1=C2C=CC=CC2=CS1 | Cc1scc2ccccc12 | false | CC1CCC2CCCCC12 | c1ccc2cscc2c1 | 148.23 | 46.562 | 3.20972 | 1 | 0 | 18 | 0 |
CCCNNC(=S)NCC | CCCNNC(=S)NCC | true | CCCCCC(C)CCC | 161.274 | 47.7041 | 0.385 | 2 | 3 | 25 | 36.09 | |
CC1=NC=C(Cl)C(CO)=N1 | Cc1ncc(Cl)c(CO)n1 | false | CCC1CC(C)CCC1C | c1cncnc1 | 158.588 | 37.7018 | 0.93072 | 3 | 1 | 17 | 46.01 |
CNC1=C2C=NSC2=NO1 | CNc1onc2sncc12 | false | CCC1CCC2CCCC12 | c1nsc2nocc12 | 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
CCN=C1CCNC(=S)N1 | CCN=C1CCNC(=S)N1 | true | CCCC1CCCC(C)C1 | N=C1CCNC(=S)N1 | 157.242 | 46.3294 | 0.2726 | 2 | 2 | 21 | 36.42 |
NC(=C)C1=CN=NC=C1Cl | C=C(N)c1cnncc1Cl | false | CC(C)C1CCCCC1C | c1ccnnc1 | 155.588 | 40.2634 | 1.0594 | 3 | 1 | 16 | 51.8 |
NC(=S)N1C=CC(=O)C=C1 | NC(=S)n1ccc(=O)cc1 | false | CC1CCC(C(C)C)CC1 | O=c1cc[nH]cc1 | 154.194 | 42.8854 | -0.06 | 3 | 1 | 16 | 48.02 |
CC1(C)CN=C2N=CSN12 | CC1(C)CN=C2N=CSN21 | false | CC1(C)CCC2CCCC21 | C1=NC2=NCCN2S1 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
CNC1CN(C=C1)C(N)=S | CNC1C=CN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1=CNCC1 | 157.242 | 45.4791 | -0.3527 | 2 | 2 | 21 | 41.29 |
CC1=CSN2NC(=O)N=C12 | Cc1csn2[nH]c(=O)nc12 | false | CC1CC2CCC(C)C2C1 | O=c1nc2ccsn2[nH]1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CC1=C(C)C2=CSC=C2C1 | CC1=C(C)c2cscc2C1 | false | CC1CC2CCCC2C1C | C1=Cc2cscc2C1 | 150.246 | 46.291 | 3.0976 | 1 | 0 | 20 | 0 |
NS(=O)(=O)CN(C=C)C=N | C=CN(C=N)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 163.202 | 38.7939 | -0.71503 | 3 | 2 | 19 | 87.25 | |
ONC(=S)N(C=C)C1CC1 | C=CN(C(=S)NO)C1CC1 | false | CCC(C)C(CC)C1CC1 | C1CC1 | 158.226 | 42.5782 | 0.858 | 2 | 2 | 20 | 35.5 |
CC(=C)C1=CC(C)=C(O)S1 | C=C(C)c1cc(C)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
C=CC(=O)OC1=CSN=C1 | C=CC(=O)Oc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.178 | 37.946 | 1.2345 | 4 | 0 | 15 | 39.19 |
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