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#C)C1=NSC=C1Cl | C#CC(C)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 171.652 | 44.372 | 2.5332 | 2 | 0 | 16 | 12.89 |
CCC1=NOC2=CSN=C12 | CCc1noc2csnc12 | false | CCC1CCC2CCCC12 | c1noc2csnc12 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
O=C1CCS(=O)(=O)C2OC12 | O=C1CCS(=O)(=O)C2OC12 | true | CC1CCC(C)(C)C2CC12 | O=C1CCS(=O)(=O)C2OC12 | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 63.74 |
CC=CC1=CNC(S1)=NN | CC=Cc1c[nH]c(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 155.226 | 43.1281 | 0.8837 | 3 | 2 | 19 | 54.17 |
CC(N)C(C)CS(N)(=O)=O | CC(N)C(C)CS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 166.246 | 40.7876 | -0.7418 | 3 | 2 | 24 | 86.18 |
|
ON=C1C(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)C1=NO | false | CCC1C(C)CCC1(C)C | C=C1C=CS(=O)(=O)C1=N | 159.166 | 36.4213 | 0.2724 | 4 | 1 | 15 | 66.73 |
CC1(C)CS(=O)(=O)C=NO1 | CC1(C)CS(=O)(=O)C=NO1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)C=NOCC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
NC(=O)CN1CS(=O)(=O)C1 | NC(=O)CN1CS(=O)(=O)C1 | true | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CNC1 | 164.186 | 34.5542 | -1.8829 | 4 | 1 | 18 | 80.47 |
CC1NNS(=O)(=O)C1(C)C | CC1NNS(=O)(=O)C1(C)C | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCNN1 | 164.23 | 38.7322 | -0.4089 | 3 | 2 | 22 | 58.2 |
NC1=CC2=C(NC(=O)N2)S1 | Nc1cc2[nH]c(=O)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2ccsc2[nH]1 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
CC1=NC(=N)N(CC=O)S1 | Cc1nc(=N)n(CC=O)s1 | false | CCCC1CC(C)CC1C | N=c1ncs[nH]1 | 157.198 | 36.7597 | -0.06861 | 5 | 1 | 17 | 58.74 |
NC(=N)C1=C2COC2=CS1 | N=C(N)c1scc2c1CO2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CO2 | 154.194 | 39.6671 | 0.92457 | 3 | 2 | 16 | 59.1 |
CS(=O)(=O)N1N=COC1=C | C=C1OC=NN1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1NN=CO1 | 162.17 | 35.3998 | -0.3073 | 4 | 0 | 16 | 58.97 |
COC1=C(C=CC)C=CS1 | CC=Cc1ccsc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 45.579 | 2.7898 | 2 | 0 | 20 | 9.23 |
CC1=C2C3NC3CC2=CS1 | Cc1scc2c1C1NC1C2 | false | CC1CCC2CC3CC3C12 | c1scc2c1CC1NC21 | 151.234 | 42.4247 | 1.62552 | 2 | 1 | 19 | 21.94 |
CCC1=C(C)C(Cl)=C(C)S1 | CCc1sc(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 174.696 | 48.181 | 3.58074 | 1 | 0 | 21 | 0 |
CC1=CNC(=S)NC1C=O | CC1=CNC(=S)NC1C=O | true | CCC1CC(C)CCC1C | S=C1NC=CCN1 | 156.21 | 42.4784 | -0.0646 | 2 | 2 | 18 | 41.13 |
NC1=NSC2=C1OC(=C)C2 | C=C1Cc2snc(N)c2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2sncc2O1 | 154.194 | 39.9984 | 1.1739 | 4 | 1 | 16 | 48.14 |
CC1N(NCS1(=O)=O)C=N | CC1N(C=N)NCS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CNNC1 | 163.202 | 37.0072 | -0.86803 | 4 | 2 | 19 | 73.26 |
CN1C2(C)CC2NS1(=O)=O | CN1C2(C)CC2NS1(=O)=O | true | CC1C(C)(C)CC2CC21C | O=S1(=O)NC2CC2N1 | 162.214 | 36.6285 | -0.7028 | 2 | 1 | 20 | 49.41 |
NC1=C2SC(O)=CC2=CO1 | Nc1occ2cc(O)sc12 | false | CC1CC2CCC(C)C2C1 | c1cc2cocc2s1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
NS(=O)(=O)C(=N)N1CCC1 | N=C(N1CCC1)S(N)(=O)=O | false | CC(C1CCC1)C(C)(C)C | C1CNC1 | 163.202 | 37.0239 | -1.08463 | 3 | 2 | 19 | 87.25 |
O=S1(=O)OCCNC1C#C | C#CC1NCCOS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CNCCO1 | 161.182 | 35.4955 | -1.1047 | 4 | 1 | 17 | 55.4 |
CC(C)CN1N=NSC1=O | CC(C)Cn1nnsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]nns1 | 159.214 | 39.007 | 0.3558 | 5 | 0 | 19 | 47.78 |
CC1=C(SN=C1NO)C#C | C#Cc1snc(NO)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 154.194 | 40.1952 | 1.23392 | 4 | 2 | 16 | 45.15 |
NCCCOC1=CSC=C1 | NCCCOc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 157.238 | 43.4854 | 1.4757 | 3 | 1 | 21 | 35.25 |
CC1(C)C(N)C1S(O)(=O)=O | CC1(C)C(N)C1S(=O)(=O)O | false | CC1C(C(C)(C)C)C1(C)C | C1CC1 | 165.214 | 37.093 | -0.3901 | 3 | 2 | 21 | 80.39 |
CCNC(=S)N(C)CCO | CCNC(=S)N(C)CCO | true | CCCC(C)C(C)CCC | 162.258 | 45.9905 | -0.1951 | 2 | 2 | 24 | 35.5 |
|
CC1(CC1)N(O)S(C)(=O)=O | CC1(N(O)S(C)(=O)=O)CC1 | false | CC(C(C)(C)C)C1(C)CC1 | C1CC1 | 165.214 | 36.1083 | 0.1897 | 3 | 1 | 21 | 57.61 |
CCC=CN(O)C(=S)NC | CCC=CN(O)C(=S)NC | true | CCCCC(C)C(C)CC | 160.242 | 44.7142 | 1.1056 | 2 | 2 | 22 | 35.5 |
|
CCCN(N)C(=S)NC=C | C=CNC(=S)N(N)CCC | false | CCCC(C)C(C)CCC | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 |
|
OS(=O)(=O)C1=CN=CC=N1 | O=S(=O)(O)c1cnccn1 | false | CC(C)(C)C1CCCCC1 | c1cnccn1 | 160.154 | 31.8466 | -0.2767 | 4 | 1 | 14 | 80.15 |
O=S1(=O)CC2(CC2O1)C#C | C#CC12CC1OS(=O)(=O)C2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2O1 | 158.178 | 34.5428 | -0.2617 | 3 | 0 | 16 | 43.37 |
NCCOC1=CSC=C1N | NCCOc1cscc1N | false | CCCCC1CCCC1C | c1ccsc1 | 158.226 | 43.2808 | 0.6678 | 4 | 2 | 20 | 61.27 |
CCNC1=CC(=O)SN1C | CCNc1cc(=O)sn1C | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 158.226 | 43.7237 | 0.8786 | 4 | 1 | 20 | 34.03 |
C=CC=CC1=CSC(=O)O1 | C=CC=Cc1csc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 154.19 | 42.086 | 1.9005 | 3 | 0 | 16 | 30.21 |
NCC(C=C)C1=CC=CS1 | C=CC(CN)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 153.25 | 46.3114 | 1.9764 | 2 | 1 | 21 | 26.02 |
[O-][N+](=O)C1=NC(C=O)=CS1 | O=Cc1csc([N+](=O)[O-])n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.138 | 34.1559 | 0.8638 | 5 | 0 | 12 | 73.1 |
CCC1=C(N=C(N)S1)C#N | CCc1sc(N)nc1C#N | false | CCC1CC(C)CC1CC | c1cscn1 | 153.21 | 40.6194 | 1.15938 | 4 | 1 | 17 | 62.7 |
OCC1=C(SC=N1)C1CO1 | OCc1ncsc1C1CO1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CO2)s1 | 157.194 | 36.7298 | 0.7067 | 4 | 1 | 17 | 45.65 |
CN=C1CN(C=O)C(=S)N1 | CN=C1CN(C=O)C(=S)N1 | true | CCC1CC(C)C(CC)C1 | N=C1CNC(=S)N1 | 157.198 | 41.8627 | -0.6388 | 3 | 1 | 17 | 44.7 |
OC1C=CC=C1S(O)(=O)=O | O=S(=O)(O)C1=CC=CC1O | false | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 162.166 | 34.7784 | -0.3112 | 3 | 2 | 16 | 74.6 |
CC1OC1C1=C(C)SC=N1 | Cc1scnc1C1OC1C | false | CC1CCCC1C1CC1C | c1nc(C2CO2)cs1 | 155.222 | 40.139 | 1.91132 | 3 | 0 | 19 | 25.42 |
CC#CC1=CSC(C)=C1N | CC#Cc1csc(C)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 151.234 | 46.0204 | 2.01012 | 2 | 1 | 19 | 26.02 |
O=S(=O)(C#C)C1=CCC=C1 | C#CS(=O)(=O)C1=CCC=C1 | false | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 154.19 | 39.5928 | 0.8357 | 2 | 0 | 16 | 34.14 |
CCC1CC(O)CS1(=O)=O | CCC1CC(O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
C=COCC1=NC(=N)NS1 | C=COCc1nc(=N)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1ncs[nH]1 | 157.198 | 37.3054 | 0.61077 | 4 | 2 | 17 | 61.76 |
CCCC1=CNSC1=NN | CCCc1c[nH]sc1=NN | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 157.242 | 42.4151 | 0.8031 | 3 | 2 | 21 | 54.17 |
CC1=C(N)SC(CO)=C1N | Cc1c(N)sc(CO)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 158.226 | 43.8036 | 0.71322 | 4 | 3 | 20 | 72.27 |
CC1(N)CNC(=S)NOC1 | CC1(N)CNC(=S)NOC1 | true | CC1CCCC(C)(C)CC1 | S=C1NCCCON1 | 161.23 | 42.2808 | -0.8869 | 3 | 3 | 21 | 59.31 |
O=CC1OCC2=C1C=NS2 | O=CC1OCc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1COC2 | 155.178 | 35.708 | 0.9133 | 4 | 0 | 15 | 39.19 |
CC(C)(C)N1C=CSC1=N | CC(C)(C)n1ccsc1=N | false | CC1CCCC1C(C)(C)C | N=c1[nH]ccs1 | 156.254 | 43.1597 | 1.78407 | 3 | 1 | 22 | 28.78 |
CCN1N=CC2=NSC=C12 | CCn1ncc2nscc21 | false | CCC1CCC2CCCC12 | c1n[nH]c2csnc12 | 153.21 | 41.079 | 1.5127 | 4 | 0 | 17 | 30.71 |
O=S1(=O)C=CC=C1C1CO1 | O=S1(=O)C=CC=C1C1CO1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)C=CC=C1C1CO1 | 158.178 | 35.8828 | 0.2112 | 3 | 0 | 16 | 46.67 |
NCC(O)C1=CC(N)=CS1 | NCC(O)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 158.226 | 42.7456 | 0.3224 | 4 | 3 | 20 | 72.27 |
CC(C=C)(C#N)S(C)(=O)=O | C=CC(C)(C#N)S(C)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 159.21 | 39.0588 | 0.49928 | 3 | 0 | 19 | 57.93 |
|
NC1=CSC2=C1C=CN2O | Nc1csc2c1ccn2O | false | CC1CCC2C(C)CCC12 | c1cc2ccsc2[nH]1 | 154.194 | 41.4119 | 1.5223 | 4 | 2 | 16 | 51.18 |
CC1(N)CC1C1=NN=CS1 | CC1(N)CC1c1nncs1 | false | CC1(C)CC1C1CCCC1 | c1nnc(C2CC2)s1 | 155.226 | 39.8594 | 0.7428 | 4 | 1 | 19 | 51.8 |
CCCC1=C(N)SC=C1C | CCCc1c(C)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 155.266 | 47.4634 | 2.59122 | 2 | 1 | 23 | 26.02 |
CCOC1=CN(C)C=C1Cl | CCOc1cn(C)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.616 | 41.592 | 2.0772 | 2 | 0 | 20 | 14.16 |
CN1SC=C(C2CC2)C1=N | Cn1scc(C2CC2)c1=N | false | CC1CCC(C2CC2)C1C | N=c1[nH]scc1C1CC1 | 154.238 | 41.1197 | 1.44347 | 3 | 1 | 20 | 28.78 |
CC1CS(=O)(=O)NC(C)=N1 | CC1=NC(C)CS(=O)(=O)N1 | false | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CCN=CN1 | 162.214 | 39.4935 | -0.2737 | 3 | 1 | 20 | 58.53 |
CC(O)C1=CCOS1(=O)=O | CC(O)C1=CCOS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CCO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
CC1C=NN=CCS1(=O)=O | CC1C=NN=CCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=NN=CC1 | 160.198 | 40.2328 | -0.1401 | 4 | 0 | 18 | 58.86 |
O=CS(=O)(=O)C1=NN=CC1 | O=CS(=O)(=O)C1=NN=CC1 | true | CCC(C)(C)C1CCCC1 | C1=NN=CC1 | 160.154 | 36.2143 | -0.6206 | 5 | 0 | 14 | 75.93 |
CC1=NC=CC2=CSN=C12 | Cc1nccc2csnc12 | false | CC1CCCC2CCCC12 | c1cc2csnc2cn1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
OCCCNC(=S)NC=C | C=CNC(=S)NCCCO | false | CCCCCC(C)CCC | 160.242 | 45.6362 | -0.0236 | 2 | 3 | 22 | 44.29 |
|
CC#CS(=O)(=O)C=CC=C | C=CC=CS(=O)(=O)C#CC | false | CCCCC(C)(C)CCC | 156.206 | 41.7068 | 1.0817 | 2 | 0 | 18 | 34.14 |
|
CCC1=C(C)N(C)C=C1Cl | CCc1c(Cl)cn(C)c1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 157.644 | 44.538 | 2.54932 | 1 | 0 | 22 | 4.93 |
C=CC1=CC2=C(N1)SN=C2 | C=Cc1cc2cnsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2cnsc2[nH]1 | 150.206 | 44.0617 | 2.2674 | 2 | 1 | 16 | 28.68 |
NC1=NSC=C1NC1CC1 | Nc1nscc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1nscc1NC1CC1 | 155.226 | 43.1711 | 1.2996 | 4 | 2 | 19 | 50.94 |
C=C1OCC(C=O)S1(=O)=O | C=C1OCC(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1OCCS1(=O)=O | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
S=C1NC2CCC(CC2)N1 | S=C1NC2CCC(CC2)N1 | true | CC1CC2CCC(CC2)C1 | S=C1NC2CCC(CC2)N1 | 156.254 | 44.9134 | 0.7753 | 1 | 2 | 22 | 24.06 |
CN1C(=N)C=CC(Cl)=C1N | Cn1c(N)c(Cl)ccc1=N | false | CC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 157.604 | 40.6901 | 0.74017 | 3 | 2 | 18 | 54.8 |
ClC1=CC(=N)OC=C1C#N | N#Cc1coc(=N)cc1Cl | false | CCC1CCC(C)CC1C | N=c1cccco1 | 154.556 | 34.2877 | 1.28415 | 3 | 1 | 13 | 60.78 |
ClC1=C(SC=C1C=C)C#N | C=Cc1csc(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 169.636 | 44.135 | 2.91618 | 2 | 0 | 14 | 23.79 |
CN1CC(=C)CCNC1=S | C=C1CCNC(=S)N(C)C1 | false | CC1CCCC(C)C(C)C1 | C=C1CCNC(=S)NC1 | 156.254 | 46.9877 | 0.7526 | 1 | 1 | 22 | 15.27 |
O=C1NSC(NCC#C)=N1 | C#CCNc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 155.182 | 40.0574 | -0.1235 | 4 | 2 | 15 | 57.78 |
CNN(C)C(=S)NCC#N | CNN(C)C(=S)NCC#N | true | CCCCC(C)C(C)CC | 158.23 | 43.0364 | -0.54932 | 3 | 2 | 20 | 51.09 |
|
NN1CC=CC=CS1(=O)=O | NN1CC=CC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CC=CCN1 | 160.198 | 38.0932 | -0.4246 | 3 | 1 | 18 | 63.4 |
CN(N1CC1C#C)C(N)=S | C#CC1CN1N(C)C(N)=S | false | CCC1CC1C(C)C(C)C | C1CN1 | 155.226 | 43.8754 | -0.6058 | 2 | 1 | 19 | 32.27 |
CC(C)=C1NC(=S)NC1=N | CC(C)=C1NC(=S)NC1=N | true | CC1CC(C)C(C(C)C)C1 | C=C1NC(=S)NC1=N | 155.226 | 44.9701 | 0.73527 | 2 | 3 | 19 | 47.91 |
CN1CCC1C1=NC=CS1 | CN1CCC1c1nccs1 | false | CC1CCC1C1CCCC1 | c1csc(C2CCN2)n1 | 154.238 | 42.102 | 1.5197 | 3 | 0 | 20 | 16.13 |
CC1NC=NC2=C1SN=C2 | CC1NC=Nc2cnsc21 | false | CC1CCCC2CCCC12 | C1=Nc2cnsc2CN1 | 153.21 | 41.8167 | 1.4671 | 4 | 1 | 17 | 37.28 |
O=CNN=CS(=O)(=O)C#C | C#CS(=O)(=O)C=NNC=O | false | CCCCCC(C)(C)CC | 160.154 | 35.4445 | -1.3188 | 4 | 1 | 14 | 75.6 |
|
CC(C)(O)C1=NC(=N)NS1 | CC(C)(O)c1nc(=N)[nH]s1 | false | CC1CCC(C(C)(C)C)C1 | N=c1ncs[nH]1 | 159.214 | 37.5642 | 0.17807 | 4 | 3 | 19 | 72.76 |
C=CN1OS(=O)(=O)CC1=N | C=CN1OS(=O)(=O)CC1=N | true | CCC1CC(C)(C)CC1C | N=C1CS(=O)(=O)ON1 | 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
CN1CS(=O)(=O)COC=N1 | CN1CS(=O)(=O)COC=N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CNN=COC1 | 164.186 | 35.9938 | -0.7785 | 5 | 0 | 18 | 58.97 |
CC(C)(C)S(=O)(=O)C(N)=O | CC(C)(C)S(=O)(=O)C(N)=O | true | CC(C)C(C)(C)C(C)(C)C | 165.214 | 38.2562 | 0.2784 | 3 | 1 | 21 | 77.23 |
|
C#CCC1=CSN=C1C#C | C#CCc1csnc1C#C | false | CCCC1CCCC1CC | c1cnsc1 | 147.202 | 42.586 | 1.3001 | 2 | 0 | 15 | 12.89 |
CC(=O)C1CNNC(=S)N1 | CC(=O)C1CNNC(=S)N1 | true | CC1CCCC(C(C)C)C1 | S=C1NCCNN1 | 159.214 | 41.3411 | -1.0737 | 3 | 3 | 19 | 53.16 |
O=S1(=O)CCC2=CNN=C12 | O=S1(=O)CCc2c[nH]nc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2c[nH]nc21 | 158.182 | 34.3445 | -0.2605 | 3 | 1 | 16 | 62.82 |
CC#CS(=O)(=O)NNC=O | CC#CS(=O)(=O)NNC=O | true | CCCCC(C)(C)CCC | 162.17 | 34.7052 | -1.4524 | 3 | 2 | 16 | 75.27 |
|
CN1CC2=C(C1)SC(=O)O2 | CN1Cc2oc(=O)sc2C1 | false | CC1CC2CC(C)CC2C1 | O=c1oc2c(s1)CNC2 | 157.194 | 38.026 | 0.6467 | 4 | 0 | 17 | 33.45 |
COC1CN(C1)C(=S)NN | COC1CN(C(=S)NN)C1 | false | CCC1CC(C(C)CC)C1 | C1CNC1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
CC12CN1C(=S)N(O)CC2 | CC12CCN(O)C(=S)N1C2 | false | CC1CCC2(C)CC2C1C | S=C1NCCC2CN12 | 158.226 | 40.8185 | 0.4405 | 2 | 1 | 20 | 26.48 |
CNCCNC1=CSN=C1 | CNCCNc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.242 | 44.5304 | 0.7744 | 4 | 2 | 21 | 36.95 |
CN1C=C(Cl)C(CCO)=N1 | Cn1cc(Cl)c(CCO)n1 | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 160.604 | 39.0078 | 0.6083 | 3 | 1 | 19 | 38.05 |
C=C1CONC(=S)NN=C1 | C=C1C=NNC(=S)NOC1 | false | CC1CCCC(C)CCC1 | C=C1C=NNC(=S)NOC1 | 157.198 | 42.4534 | -0.0623 | 3 | 2 | 17 | 45.65 |
CC1NCC2=CSC(O)=C12 | CC1NCc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | c1scc2c1CNC2 | 155.222 | 41.2385 | 1.6179 | 3 | 2 | 19 | 32.26 |
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