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(=C)OC1=CC(Cl)=CS1 | C=C(C)Oc1cc(Cl)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 174.652 | 44.771 | 3.3139 | 2 | 0 | 17 | 9.23 |
CC=CS(=O)(=O)N1CC1C | CC=CS(=O)(=O)N1CC1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.15 |
CC1=C(CCCO)SC=C1 | Cc1ccsc1CCCO | false | CCCCC1CCCC1C | c1ccsc1 | 156.25 | 44.4628 | 1.98142 | 2 | 1 | 22 | 20.23 |
CCC1=C(O)C(=N)N(C)S1 | CCc1sn(C)c(=N)c1O | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 158.226 | 40.1875 | 0.83407 | 4 | 2 | 20 | 49.01 |
CCS(=O)(=O)C(=O)C(N)=N | CCS(=O)(=O)C(=O)C(=N)N | false | CCC(C)(C)C(C)C(C)C | 164.186 | 36.3819 | -1.11633 | 4 | 2 | 18 | 101.08 |
|
C=CCC1=C(SC=N1)C#C | C#Cc1scnc1CC=C | false | CCCC1CCCC1CC | c1cscn1 | 149.218 | 43.95 | 1.8529 | 2 | 0 | 17 | 12.89 |
C#CC1CC2=CSN=C2O1 | C#CC1Cc2csnc2O1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCO2 | 151.19 | 39.067 | 1.0798 | 3 | 0 | 15 | 22.12 |
CS(=O)(=O)C(CO)CC=O | CS(=O)(=O)C(CO)CC=O | true | CCCC(CC)C(C)(C)C | 166.198 | 36.3986 | -1.0191 | 4 | 1 | 20 | 71.44 |
|
ClC1=CN=CN=C1CC=O | O=CCc1ncncc1Cl | false | CCCC1CCCCC1C | c1cncnc1 | 156.572 | 36.81 | 0.8714 | 3 | 0 | 15 | 42.85 |
C=NNC1CC=CS1(=O)=O | C=NNC1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 160.198 | 39.1495 | -0.1501 | 4 | 1 | 18 | 58.53 |
O=S1(=O)C=NOC11CNC1 | O=S1(=O)C=NOC12CNC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)C=NOC12CNC2 | 162.17 | 34.0975 | -1.3258 | 5 | 1 | 16 | 67.76 |
NC1=C(Cl)C=CC(Cl)=C1O | Nc1c(Cl)ccc(Cl)c1O | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 178.018 | 42.5392 | 2.2812 | 2 | 2 | 15 | 46.25 |
O=CCC1=C(SC=C1)C=O | O=CCc1ccsc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 154.19 | 39.4745 | 1.302 | 3 | 0 | 16 | 34.14 |
CN1C(=C)CN(C=O)C1=S | C=C1CN(C=O)C(=S)N1C | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 156.21 | 42.271 | 0.1888 | 2 | 0 | 18 | 23.55 |
CCC1COC1S(C)(=O)=O | CCC1COC1S(C)(=O)=O | true | CCC1CCC1C(C)(C)C | C1COC1 | 164.226 | 38.3648 | 0.4135 | 3 | 0 | 22 | 43.37 |
NN1SC(=O)C(CC#C)=C1 | C#CCc1cn(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 154.194 | 41.2664 | -0.2007 | 4 | 1 | 16 | 48.02 |
CC1=NN(SC1=O)N1CC1 | Cc1nn(N2CC2)sc1=O | false | CC1CC(C2CC2)CC1C | O=c1cnn(N2CC2)s1 | 157.198 | 39.062 | -0.43518 | 5 | 0 | 17 | 37.9 |
CCN=C1SC=C(C)N1N | CCN=c1scc(C)n1N | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 157.242 | 43.3004 | 0.49242 | 4 | 1 | 21 | 43.31 |
CCOC1=CC(SN1)=NN | CCOc1cc(=NN)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 159.214 | 39.5891 | 0.2493 | 4 | 2 | 19 | 63.4 |
CCC1CC1N(O)C(N)=S | CCC1CC1N(O)C(N)=S | true | CCC1CC1C(C)C(C)C | C1CC1 | 160.242 | 42.5969 | 0.7197 | 2 | 2 | 22 | 49.49 |
CON1SC(C)=CC1=NC | CN=c1cc(C)sn1OC | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 158.226 | 41.037 | 0.44692 | 4 | 0 | 20 | 26.52 |
O=S1(=O)NC=COC=CN1 | O=S1(=O)NC=COC=CN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)NC=COC=CN1 | 162.17 | 34.5562 | -0.617 | 3 | 2 | 16 | 67.43 |
COC1=CC(N)=C(CN)S1 | COc1cc(N)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.226 | 43.1748 | 0.7976 | 4 | 2 | 20 | 61.27 |
NC1=CSC2=C1NCC=C2 | Nc1csc2c1NCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sccc2NC1 | 152.222 | 46.2551 | 1.769 | 3 | 2 | 18 | 38.05 |
O=C1CCCS(=O)(=O)NC1 | O=C1CCCS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | O=C1CCCS(=O)(=O)NC1 | 163.198 | 36.0305 | -0.7313 | 3 | 1 | 19 | 63.24 |
CC1=NC(C#N)=C(S1)C=O | Cc1nc(C#N)c(C=O)s1 | false | CCC1CC(C)CC1CC | c1cscn1 | 152.178 | 36.9535 | 1.1357 | 4 | 0 | 14 | 53.75 |
C#CCC#CC1=CC=NS1 | C#CCC#Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 147.202 | 42.442 | 1.5179 | 2 | 0 | 15 | 12.89 |
NCC1=C(SN=C1)C=NO | NCc1cnsc1C=NO | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 39.3859 | 0.4099 | 5 | 2 | 17 | 71.5 |
CC1OC=CS(=O)(=O)C1O | CC1OC=CS(=O)(=O)C1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=COCC1 | 164.182 | 34.6136 | -0.3905 | 4 | 1 | 18 | 63.6 |
CCOS(=O)(=O)C#CCO | CCOS(=O)(=O)C#CCO | true | CCCCC(C)(C)CCC | 164.182 | 35.4076 | -0.6941 | 4 | 1 | 18 | 63.6 |
|
CC(O)CS(=O)(=O)CC#N | CC(O)CS(=O)(=O)CC#N | true | CCCC(C)(C)CC(C)C | 163.198 | 35.9476 | -0.69442 | 4 | 1 | 19 | 78.16 |
|
CNNS(=O)(=O)C1CC1N | CNNS(=O)(=O)C1CC1N | true | CCCC(C)(C)C1CC1C | C1CC1 | 165.218 | 37.4956 | -1.8602 | 4 | 3 | 21 | 84.22 |
CC1=CC(C)=NNC(=S)N1 | CC1=CC(C)=NNC(=S)N1 | true | CC1CCC(C)CC(C)C1 | S=C1NC=CC=NN1 | 155.226 | 45.7354 | 0.7438 | 2 | 2 | 19 | 36.42 |
NC(=S)N1OCCC1C=C | C=CC1CCON1C(N)=S | false | CCC1CCCC1C(C)C | C1CNOC1 | 158.226 | 43.1784 | 0.4219 | 2 | 1 | 20 | 38.49 |
S=C(N1CC1)N1CCCN1 | S=C(N1CC1)N1CCCN1 | true | CC(C1CCCC1)C1CC1 | S=C(N1CC1)N1CCCN1 | 157.242 | 43.4967 | -0.2028 | 2 | 1 | 21 | 18.28 |
CC1CC(C)S(=O)(=O)CN1 | CC1CC(C)S(=O)(=O)CN1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCNC1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 46.17 |
CNC1=C(Cl)C(=CS1)C#C | C#Cc1csc(NC)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 171.652 | 46.8107 | 2.4245 | 2 | 1 | 16 | 12.03 |
CC1=C2OC=C(Cl)C2=CN1 | Cc1[nH]cc2c(Cl)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2c[nH]cc2o1 | 155.584 | 40.3117 | 2.72272 | 1 | 1 | 16 | 28.93 |
CC1=NSC(O)=C1CCO | Cc1nsc(O)c1CCO | false | CCCC1C(C)CCC1C | c1cnsc1 | 159.21 | 39.3056 | 0.69192 | 4 | 2 | 19 | 53.35 |
NC1=C(OCC=C)N=CS1 | C=CCOc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 156.21 | 42.2184 | 1.2901 | 4 | 1 | 18 | 48.14 |
NC(=S)NC=NC(=C)CO | C=C(CO)N=CNC(N)=S | false | CCC(C)CCCC(C)C | 159.214 | 44.6389 | -0.6461 | 3 | 3 | 19 | 70.64 |
|
ClC1=C(Cl)C(=N)C=CC=C1 | N=c1ccccc(Cl)c1Cl | false | CC1CCCCC(C)C1C | N=c1cccccc1 | 174.03 | 42.3167 | 2.47287 | 1 | 1 | 15 | 23.85 |
CCCC1=CCOS1(=O)=O | CCCC1=CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCO1 | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
CNC1=C(NC(=O)S1)C=C | C=Cc1[nH]c(=O)sc1NC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 156.21 | 44.5774 | 1.1211 | 3 | 2 | 18 | 44.89 |
CC(C)NCC1=CC=CS1 | CC(C)NCc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 155.266 | 46.2947 | 2.2461 | 2 | 1 | 23 | 12.03 |
CCC(=N)NC(=S)NC=C | C=CNC(=S)NC(=N)CC | false | CCCC(C)CC(C)CC | 157.242 | 47.0841 | 0.98127 | 2 | 3 | 21 | 47.91 |
|
NC(=S)N(C=N)C(=C)C#N | C=C(C#N)N(C=N)C(N)=S | false | CCC(C)C(CC)C(C)C | 154.198 | 42.1611 | 0.17635 | 3 | 2 | 16 | 76.9 |
|
NC(=S)NC1CNCC=C1 | NC(=S)NC1C=CCNC1 | false | CC(C)CC1CCCCC1 | C1=CCNCC1 | 157.242 | 45.7188 | -0.6524 | 2 | 3 | 21 | 50.08 |
NC1=CC(Cl)=C(CC#N)O1 | N#CCc1oc(N)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 156.572 | 37.4474 | 1.58128 | 3 | 1 | 15 | 62.95 |
NC12CN(C1)C1=CSN=C21 | NC12CN(C1)c1csnc12 | false | CC12CC(C1)C1CCCC12 | c1snc2c1N1CC2C1 | 153.21 | 40.1924 | 0.1307 | 4 | 1 | 17 | 42.15 |
CC1=NC2=C(C=CS2)C1=C | C=C1C(C)=Nc2sccc21 | false | CC1CC2CCCC2C1C | C=C1C=Nc2sccc21 | 149.218 | 46.122 | 2.8673 | 2 | 0 | 17 | 12.36 |
CC1=CS(=O)(=O)OC=CC1 | CC1=CS(=O)(=O)OC=CC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCC=CO1 | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
CNC1=C(CN)C(N)=CS1 | CNc1scc(N)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.242 | 46.1695 | 0.8307 | 4 | 3 | 21 | 64.07 |
CC1=COC(C2CO2)=C1Cl | Cc1coc(C2CO2)c1Cl | false | CC1CCC(C2CC2)C1C | c1coc(C2CO2)c1 | 158.584 | 37.148 | 2.31272 | 2 | 0 | 17 | 25.67 |
CC1=CC(C)=C(S1)C1CN1 | Cc1cc(C)c(C2CN2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CN2)c1 | 153.25 | 44.5367 | 2.00924 | 2 | 1 | 21 | 21.94 |
OC1=CSC2=C1CCOC2 | Oc1csc2c1CCOC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)COCC2 | 156.206 | 39.3438 | 1.5264 | 3 | 1 | 18 | 29.46 |
O=CC1CC2OC2S1(=O)=O | O=CC1CC2OC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2OC21 | 162.166 | 32.0498 | -0.9027 | 4 | 0 | 16 | 63.74 |
CC(O)C1=CSC=C1C#N | CC(O)c1cscc1C#N | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.206 | 39.6678 | 1.67308 | 3 | 1 | 17 | 44.02 |
CC(C)CS(=O)(=O)C(C)=O | CC(=O)S(=O)(=O)CC(C)C | false | CC(C)CC(C)(C)C(C)C | 164.226 | 39.3058 | 0.6037 | 3 | 0 | 22 | 51.21 |
|
CCC1CC1(C)S(O)(=O)=O | CCC1CC1(C)S(=O)(=O)O | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 164.226 | 38.3516 | 1.0628 | 2 | 1 | 22 | 54.37 |
NN1CCCCCNC1=S | NN1CCCCCNC1=S | true | CC1CCCCCCC1C | S=C1NCCCCCN1 | 159.258 | 45.3451 | 0.2205 | 2 | 2 | 23 | 41.29 |
CC1NS(=O)(=O)C(C)C1O | CC1NS(=O)(=O)C(C)C1O | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCN1 | 165.214 | 36.9863 | -0.9427 | 3 | 2 | 21 | 66.4 |
C1C=NOC1C1=NSC=C1 | C1=NOC(c2ccsn2)C1 | false | C1CCC(C2CCCC2)C1 | C1=NOC(c2ccsn2)C1 | 154.194 | 39.049 | 1.5903 | 4 | 0 | 16 | 34.48 |
ClC1=C(C=NOC1=O)C#C | C#Cc1cnoc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cccno1 | 155.54 | 35.718 | 0.6695 | 3 | 0 | 12 | 43.1 |
C1NC=NCC2=C1SC=N2 | C1=NCc2ncsc2CN1 | false | C1CCC2CCCC2CC1 | C1=NCc2ncsc2CN1 | 153.21 | 41.1497 | 0.7746 | 4 | 1 | 17 | 37.28 |
CNC(=S)N1C=CNC1=O | CNC(=S)n1cc[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1[nH]cc[nH]1 | 157.198 | 42.1084 | -0.4712 | 3 | 2 | 17 | 49.82 |
O=C1NSN=C1C1CCC1 | O=c1[nH]snc1C1CCC1 | false | CC1CCCC1C1CCC1 | O=c1[nH]snc1C1CCC1 | 156.21 | 39.3267 | 1.0989 | 3 | 1 | 18 | 45.75 |
CC(C=NN=C)S(O)(=O)=O | C=NN=CC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.186 | 39.0516 | -0.0509 | 4 | 1 | 18 | 79.09 |
|
CC1(C)CN(C=O)C(=S)N1 | CC1(C)CN(C=O)C(=S)N1 | true | CCC1CC(C)(C)CC1C | S=C1NCCN1 | 158.226 | 42.5827 | 0.1115 | 2 | 1 | 20 | 32.34 |
ONS(=O)(=O)C1C=CC=C1 | O=S(=O)(NO)C1C=CC=C1 | false | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 161.182 | 35.91 | -0.2104 | 3 | 2 | 17 | 66.4 |
CC1NC2=CSC(C#C)=C12 | C#Cc1scc2c1C(C)N2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CN2 | 149.218 | 44.2917 | 2.2159 | 2 | 1 | 17 | 12.03 |
CCCC1=CC(Cl)=CN=N1 | CCCc1cc(Cl)cnn1 | false | CCCC1CCCC(C)C1 | c1ccnnc1 | 156.616 | 41.037 | 2.0825 | 2 | 0 | 19 | 25.78 |
CC1OC2(CC2)CS1(=O)=O | CC1OC2(CC2)CS1(=O)=O | true | CC1CC2(CC2)CC1(C)C | O=S1(=O)COC2(CC2)C1 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
CC1C2OC3=C(C=CS3)C12 | CC1C2Oc3sccc3C12 | false | CC1C2CC3CCCC3C12 | c1cc2c(s1)OC1CC21 | 152.218 | 40.64 | 2.2424 | 2 | 0 | 18 | 9.23 |
CC1C(O)C1(C)NC(N)=S | CC1C(O)C1(C)NC(N)=S | true | CC(C)CC1(C)C(C)C1C | C1CC1 | 160.242 | 43.4969 | -0.4111 | 2 | 3 | 22 | 58.28 |
OS(=O)(=O)C1=CC=CC=N1 | O=S(=O)(O)c1ccccn1 | false | CC(C)(C)C1CCCCC1 | c1ccncc1 | 159.166 | 34.0516 | 0.3283 | 3 | 1 | 15 | 67.26 |
NCC1=CC2=C(O1)SC=N2 | NCc1cc2ncsc2o1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2o1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
CCC1CNC1S(O)(=O)=O | CCC1CNC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 165.214 | 37.1203 | -0.1703 | 3 | 2 | 21 | 66.4 |
NC1=C(NC=C1Cl)C1CN1 | Nc1c(Cl)c[nH]c1C1CN1 | false | CC1CCC(C2CC2)C1C | c1c[nH]c(C2CN2)c1 | 157.604 | 40.9588 | 0.8946 | 2 | 3 | 18 | 63.75 |
CC1(CC1)C1=C(Cl)C=NN1 | CC1(c2[nH]ncc2Cl)CC1 | false | CC1CCCC1C1(C)CC1 | c1cc(C2CC2)[nH]n1 | 156.616 | 40.1837 | 2.1146 | 1 | 1 | 19 | 28.68 |
CN1C(N)=CS(=O)(=O)C1=N | CN1C(=N)S(=O)(=O)C=C1N | false | CC1CC(C)(C)C(C)C1C | N=C1NC=CS1(=O)=O | 161.186 | 36.6799 | -0.96103 | 4 | 2 | 17 | 87.25 |
CN1N=C2C=CSN2C1=O | Cn1nc2ccsn2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH]nc2ccsn12 | 155.182 | 38.31 | 0.0945 | 5 | 0 | 15 | 39.3 |
CC1NC(=S)NC(=N)C1=C | C=C1C(=N)NC(=S)NC1C | false | CC1CC(C)C(C)C(C)C1 | C=C1CNC(=S)NC1=N | 155.226 | 45.1981 | 0.38607 | 2 | 3 | 19 | 47.91 |
OCC1=CC=C(NC=O)S1 | O=CNc1ccc(CO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.194 | 39.9285 | 0.8087 | 3 | 2 | 17 | 49.33 |
ClC1=CNC(OCC#C)=C1 | C#CCOc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 155.584 | 40.1307 | 1.6801 | 1 | 1 | 16 | 25.02 |
NC(=S)NN=COC1CC1 | NC(=S)NN=COC1CC1 | true | CC(C)CCCCC1CC1 | C1CC1 | 159.214 | 42.5201 | -0.0581 | 3 | 2 | 19 | 59.64 |
CN1N=CC2=C1C(=O)SN2 | Cn1ncc2[nH]sc(=O)c21 | false | CC1CCC2CCC(C)C12 | O=c1s[nH]c2cn[nH]c12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
N=C1NNCC2=C1C=CS2 | N=C1NNCc2sccc21 | false | CC1CCCC2CCCC12 | N=C1NNCc2sccc21 | 153.21 | 41.1231 | 0.68127 | 3 | 3 | 17 | 47.91 |
CC=C1CC2=C(O1)N=NS2 | CC=C1Cc2snnc2O1 | false | CCC1CC2CCCC2C1 | C=C1Cc2snnc2O1 | 154.194 | 37.998 | 1.3768 | 4 | 0 | 16 | 35.01 |
N=C1NCC2=CSC=C2N1 | N=C1NCc2cscc2N1 | false | CC1CCC2CCCC2C1 | N=C1NCc2cscc2N1 | 153.21 | 42.5081 | 1.19797 | 2 | 3 | 17 | 47.91 |
NCC=COCS(N)(=O)=O | NCC=COCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 166.202 | 37.2536 | -1.2786 | 4 | 2 | 20 | 95.41 |
|
CC#CCC1=CC(=O)SN1 | CC#CCc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 153.206 | 42.0937 | 1.0022 | 2 | 1 | 17 | 32.86 |
NC(=N)OS(=O)(=O)C1CC1 | N=C(N)OS(=O)(=O)C1CC1 | false | CC(C)CC(C)(C)C1CC1 | C1CC1 | 164.186 | 34.9409 | -0.61133 | 4 | 2 | 18 | 93.24 |
C=C1C=CC(C=O)S1(=O)=O | C=C1C=CC(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1C=CCS1(=O)=O | 158.178 | 37.0518 | 0.0522 | 3 | 0 | 16 | 51.21 |
CC1=C(N)C(Cl)=C(S1)C#N | Cc1sc(C#N)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 172.64 | 43.1934 | 2.1638 | 3 | 1 | 15 | 49.81 |
CS(=O)(=O)OC=CCC#C | C#CCC=COS(C)(=O)=O | false | CCCCCCC(C)(C)C | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 |
|
CC(N)C#CC1=CC=CS1 | CC(N)C#Cc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 151.234 | 44.8464 | 1.4468 | 2 | 1 | 19 | 26.02 |
CCC1=CN(N)C(S1)=NO | CCc1cn(N)c(=NO)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 39.1869 | 0.1157 | 5 | 2 | 19 | 63.54 |
CCC(O)CC1=CC=CS1 | CCC(O)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.25 | 44.3208 | 2.0615 | 2 | 1 | 22 | 20.23 |
CNNC(=S)N1C(C)C1C | CNNC(=S)N1C(C)C1C | true | CCCC(C)C1C(C)C1C | C1CN1 | 159.258 | 45.5564 | 0.0879 | 2 | 2 | 23 | 27.07 |
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