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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CCC2=C1C(=N)N(CC#N)S2 | CC1=CCc2sn(CC#N)c(=N)c21 | false | CCCC1CC2CCC(C)C2C1C | N=c1[nH]sc2c1C=CC2 | 191.259 | 51.1317 | 1.51205 | 4 | 1 | 22 | 52.57 |
ONS(=O)(=O)C1=CC2=CC=CC2O1 | O=S(=O)(NO)C1=CC2=CC=CC2O1 | false | CCC(C)(C)C1CC2CCCC2C1 | C1=CC2OC=CC2=C1 | 201.203 | 44.021 | 0.0314 | 4 | 2 | 20 | 75.63 |
NCCC1=C(Cl)C2=C(O1)C=NN2O | NCCc1oc2cnn(O)c2c1Cl | false | CCCC1CC2CCC(C)C2C1C | c1cc2[nH]ncc2o1 | 201.613 | 46.9519 | 1.0212 | 5 | 2 | 21 | 77.21 |
CC1=CC2=C(N(O)C1=O)C(O)=CS2 | Cc1cc2scc(O)c2n(O)c1=O | false | CC1CC2CCC(C)C2C(C)C1C | O=c1ccc2sccc2[nH]1 | 197.215 | 49.6713 | 1.31432 | 5 | 2 | 20 | 62.46 |
CNC1=CSC2=C1CC1=NOC=C21 | CNc1csc2c1Cc1nocc1-2 | false | CCC1CCC2C3CCCC3CC12 | c1cc2c(s1)-c1conc1C2 | 192.243 | 52.1687 | 2.349 | 4 | 1 | 21 | 38.06 |
CC=CC1=CSN2CC(CO)N=C12 | CC=CC1=CSN2CC(CO)N=C12 | true | CCCC1CCC2CC(CC)CC12 | C1=CC2=NCCN2S1 | 196.275 | 55.5028 | 1.1832 | 4 | 1 | 25 | 35.83 |
OCC1=CC(=O)N2N1CCNC2=S | O=c1cc(CO)n2n1C(=S)NCC2 | false | CCC1CC(C)C2C(C)CCCC12 | O=c1ccn2n1C(=S)NCC2 | 199.235 | 50.6135 | -1.1217 | 5 | 2 | 22 | 59.19 |
ON1C2=CCCCC2=CNS1(=O)=O | O=S1(=O)NC=C2CCCC=C2N1O | false | CC1C2CCCCC2CCC1(C)C | O=S1(=O)NC=C2CCCC=C2N1 | 202.235 | 45.698 | 0.4773 | 3 | 2 | 23 | 69.64 |
NN=CCOC1=CSC(=N1)N1CC1 | NN=CCOc1csc(N2CC2)n1 | false | CCCCCC1CCC(C2CC2)C1 | c1csc(N2CC2)n1 | 198.251 | 52.5014 | 0.2864 | 6 | 1 | 23 | 63.51 |
CCC1=C(Cl)C2=C(NC(=O)N2N)N1 | CCc1[nH]c2[nH]c(=O)n(N)c2c1Cl | false | CCC1CC2CC(C)C(C)C2C1C | O=c1[nH]c2cc[nH]c2[nH]1 | 200.629 | 51.4478 | 0.5873 | 3 | 3 | 22 | 79.6 |
N#CC1CC=CCN2SC=NC2=N1 | N#CC1CC=CCN2SC=NC2=N1 | true | CCC1CCCCC2CCCC2C1 | C1=CCN2SC=NC2=NCC1 | 192.247 | 53.382 | 1.18658 | 5 | 0 | 21 | 51.75 |
CCC(C)(C)N(OC)C(=S)N(C)O | CCC(C)(C)N(OC)C(=S)N(C)O | true | CCC(C(C)C(C)C)C(C)(C)CC | 206.311 | 55.3655 | 1.6443 | 3 | 1 | 31 | 35.94 |
|
NS(=O)(=O)C=CC(C#C)C#CC=O | C#CC(C#CC=O)C=CS(N)(=O)=O | false | CCCCC(CC)CCC(C)(C)C | 197.215 | 48.4102 | -0.7597 | 3 | 1 | 20 | 77.23 |
|
C1C2CN1CC(OC1=CC=CS1)=C2 | C1=C(Oc2cccs2)CN2CC1C2 | false | C1CCC(CC2CC3CC(C2)C3)C1 | C1=C(Oc2cccs2)CN2CC1C2 | 193.271 | 52.96 | 1.9562 | 3 | 0 | 24 | 12.47 |
CC1NCC1(C)N=C1SNC=C1C | Cc1c[nH]sc1=NC1(C)CNC1C | false | CC1CCCC1CC1(C)CCC1C | c1cc(=NC2CNC2)s[nH]1 | 197.307 | 54.8394 | 1.03572 | 3 | 2 | 28 | 40.18 |
C=C1NC(=S)NC=C1C1=CSC=N1 | C=C1NC(=S)NC=C1c1cscn1 | false | CC1CCC(C2CCCC2)C(C)C1 | C=C1NC(=S)NC=C1c1cscn1 | 209.299 | 58.1004 | 1.4754 | 3 | 2 | 20 | 36.95 |
ON1CCC2(CC1=N)NCS2(=O)=O | N=C1CC2(CCN1O)NCS2(=O)=O | false | CC1CCC2(CCC2(C)C)CC1C | N=C1CC2(CCN1)NCS2(=O)=O | 205.239 | 45.1067 | -0.87953 | 5 | 3 | 24 | 93.49 |
ClC1=CSC2=C1C=C1C=NN=CC21 | Clc1csc2c1C=C1C=NN=CC12 | false | CC1CCC2C1CC1CCCCC12 | C1=NN=CC2C1=Cc1ccsc12 | 208.673 | 57.031 | 2.9523 | 3 | 0 | 18 | 24.72 |
CC12CC(N1)C1C2(OS1(=O)=O)C=O | CC12CC(N1)C1C2(C=O)OS1(=O)=O | false | CCC12CC(C)(C)C1C1CC2(C)C1 | O=S1(=O)OC2C3CC(N3)C21 | 203.219 | 42.5335 | -1.2131 | 5 | 1 | 22 | 72.47 |
CC1C(O)C11C(=O)NC(=S)NC1=O | CC1C(O)C12C(=O)NC(=S)NC2=O | false | CC1CC(C)C2(C(C)C1)C(C)C2C | O=C1NC(=S)NC(=O)C12CC2 | 200.219 | 46.4872 | -1.4857 | 4 | 3 | 21 | 78.43 |
O=C1OCC(C1C#N)C1=CSC=C1 | N#CC1C(=O)OCC1c1ccsc1 | false | CCC1C(C)CCC1C1CCCC1 | O=C1CC(c2ccsc2)CO1 | 193.227 | 47.122 | 1.52828 | 4 | 0 | 20 | 50.09 |
CC1=C(SN=C1)C=CNC(=O)C#N | Cc1cnsc1C=CNC(=O)C#N | false | CCC(C)CCCC1CCCC1C | c1cnsc1 | 193.231 | 49.6407 | 1.062 | 4 | 1 | 20 | 65.78 |
OC1CNC11CCNC2=C1SC=N2 | OC1CNC12CCNc1ncsc12 | false | CC1CCC12CCCC1CCCC12 | c1nc2c(s1)C1(CCN2)CCN1 | 197.263 | 50.9082 | 0.1181 | 5 | 3 | 24 | 57.18 |
CC12CC(C1S(N)(=O)=O)C(N2)=NN | CC12CC(C(=NN)N1)C2S(N)(=O)=O | false | CCC1CC2(C)CC1C2C(C)(C)C | N=C1NC2CC1C2 | 204.255 | 48.1653 | -1.7025 | 4 | 3 | 25 | 110.57 |
CC1COCC(N(C)C1)S(N)(=O)=O | CC1COCC(S(N)(=O)=O)N(C)C1 | false | CC1CCCC(C(C)(C)C)C(C)C1 | C1CNCCOC1 | 208.283 | 49.5082 | -0.8009 | 4 | 1 | 29 | 72.63 |
CN(O)C(=S)NNCC1(O)CCC1 | CN(O)C(=S)NNCC1(O)CCC1 | true | CC(C)C(C)CCCC1(C)CCC1 | C1CCC1 | 205.283 | 52.0867 | -0.3985 | 4 | 4 | 28 | 67.76 |
CCC12CC(=C)C(C1OC)S2(=O)=O | C=C1CC2(CC)C(OC)C1S2(=O)=O | false | CCC1C2C(C)CC1(CC)C2(C)C | C=C1CC2CC1S2(=O)=O | 202.275 | 50.2838 | 0.9071 | 3 | 0 | 27 | 43.37 |
CN(C1CCC11CN=CN1)C(N)=S | CN(C(N)=S)C1CCC12CN=CN2 | false | CC(C)C(C)C1CCC12CCCC2 | C1=NCC2(CCC2)N1 | 198.295 | 56.7961 | -0.3055 | 3 | 2 | 27 | 53.65 |
CC1=C(N)C=C(Cl)C(N)=C1OC=O | Cc1c(N)cc(Cl)c(N)c1OC=O | false | CCCC1C(C)C(C)CC(C)C1C | c1ccccc1 | 200.625 | 51.7058 | 1.34802 | 4 | 2 | 22 | 78.34 |
O=S1(=O)COC(C=NN=CN1)C#N | N#CC1C=NN=CNS(=O)(=O)CO1 | false | CCC1CCCCCC(C)(C)CC1 | O=S1(=O)COCC=NN=CN1 | 202.195 | 44.3925 | -1.20022 | 6 | 1 | 19 | 103.91 |
CC(C#C)=C1CC(C=C1)S(O)(=O)=O | C#CC(C)=C1C=CC(S(=O)(=O)O)C1 | false | CCC(C)C1CCC(C(C)(C)C)C1 | C=C1C=CCC1 | 198.243 | 50.6266 | 1.1524 | 2 | 1 | 23 | 54.37 |
CCCC1=C(Cl)C(=O)ON1C(N)=S | CCCc1c(Cl)c(=O)on1C(N)=S | false | CCCC1C(C)C(C)CC1C(C)C | O=c1cc[nH]o1 | 220.681 | 54.1564 | 1.1389 | 4 | 1 | 22 | 61.16 |
CC(OS(N)(=O)=O)C(=C)C(=O)NN | C=C(C(=O)NN)C(C)OS(N)(=O)=O | false | CCC(C)C(C)C(C)CC(C)(C)C | 209.227 | 45.1243 | -1.8589 | 5 | 3 | 24 | 124.51 |
|
ClC1=CON=C1C(CC=O)CC=O | O=CCC(CC=O)c1nocc1Cl | false | CCCC(CCC)C1CCCC1C | c1cnoc1 | 201.609 | 45.616 | 1.5896 | 4 | 0 | 21 | 60.17 |
CC(=C)CN1CC(C#N)N(O)C1=S | C=C(C)CN1CC(C#N)N(O)C1=S | false | CCC1CC(CC(C)C)C(C)C1C | S=C1NCCN1 | 197.263 | 52.0115 | 0.74638 | 3 | 1 | 24 | 50.5 |
O=CC1=CC2=NSN=C2CN2CC12 | O=CC1=Cc2nsnc2CN2CC12 | false | CCC1CC2CCCC2CC2CC12 | C1=CC2CN2Cc2nsnc21 | 193.231 | 48.148 | 0.3182 | 5 | 0 | 20 | 45.86 |
CCC1=NN(CCOC=C1)C(N)=S | CCC1=NN(C(N)=S)CCOC=C1 | false | CCC1CCCCCC(C(C)C)C1 | C1=COCCNN=C1 | 199.279 | 56.3094 | 0.8419 | 3 | 1 | 26 | 50.85 |
CC1=NSC2=C1C1CC2OC1CO | Cc1nsc2c1C1CC2OC1CO | false | CCC1CC2CC1C1C(C)CCC21 | c1nsc2c1C1COC2C1 | 197.259 | 48.9088 | 1.37102 | 4 | 1 | 24 | 42.35 |
NC1=CC(C=C)=C(S1)C=CCC=O | C=Cc1cc(N)sc1C=CCC=O | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 193.271 | 58.5374 | 2.5755 | 3 | 1 | 24 | 43.09 |
CN1CCC2=C(CNC1=N)SC=C2 | CN1CCc2ccsc2CNC1=N | false | CC1CCC2CCCC2CCC1C | N=C1NCCc2ccsc2CN1 | 195.291 | 55.2194 | 1.26037 | 2 | 2 | 26 | 39.12 |
NC12CN3C(CC3=O)C1NS2(=O)=O | NC12CN3C(=O)CC3C1NS2(=O)=O | false | CC1CC2C1CC1(C)C2CC1(C)C | O=C1CC2C3NS(=O)(=O)C3CN12 | 203.223 | 42.8799 | -2.4425 | 4 | 2 | 22 | 92.5 |
S=C1NC2C(C#C)C22C3OC3CN12 | C#CC1C2NC(=S)N3CC4OC4C123 | false | CCC1C2CC(C)C3CC4CC4C312 | S=C1NC2CC23C2OC2CN13 | 192.243 | 49.9427 | -0.6721 | 2 | 1 | 21 | 27.8 |
CCC(CN)C1=C(C)SC=C1NC | CCC(CN)c1c(NC)csc1C | false | CCC(CC)C1C(C)CCC1CC | c1ccsc1 | 198.335 | 60.6891 | 2.55052 | 3 | 2 | 31 | 38.05 |
CON(C(=S)NN=C)C(=C)C1CC1 | C=NNC(=S)N(OC)C(=C)C1CC1 | false | CCCC(C)C(CC)C(C)C1CC1 | C1CC1 | 199.279 | 55.9947 | 1.2636 | 3 | 1 | 26 | 36.86 |
CCOC(=O)C(=O)C1=NSC(C)=N1 | CCOC(=O)C(=O)c1nsc(C)n1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1ncsn1 | 200.219 | 45.6095 | 0.59232 | 6 | 0 | 21 | 69.15 |
CN1C(C)=NC(CN)C(O)S1(=O)=O | CC1=NC(CN)C(O)S(=O)(=O)N1C | false | CCC1CC(C)C(C)C(C)(C)C1C | O=S1(=O)CCN=CN1 | 207.255 | 48.641 | -1.6743 | 5 | 2 | 26 | 95.99 |
CC(C=O)(C=CC=O)C1=CN=NS1 | CC(C=O)(C=CC=O)c1cnns1 | false | CCCCC(C)(CC)C1CCCC1 | c1csnn1 | 196.231 | 48.529 | 0.7498 | 5 | 0 | 21 | 59.92 |
CCC12CCC(C(C)OC1)S2(=O)=O | CCC12CCC(C(C)OC1)S2(=O)=O | true | CCC12CCC(C)C(CC1)C2(C)C | O=S1(=O)C2CCC1COC2 | 204.291 | 50.3778 | 1.1311 | 3 | 0 | 29 | 43.37 |
CC12CC(CC=C1C#C)OS2(=O)=O | C#CC1=CCC2CC1(C)S(=O)(=O)O2 | false | CCC1CCC2CC(C)(C)C1(C)C2 | O=S1(=O)OC2CC=CC1C2 | 198.243 | 48.3478 | 0.8271 | 3 | 0 | 23 | 43.37 |
CC1=CC2=CCON2S(=O)(=O)N=C1 | CC1=CC2=CCON2S(=O)(=O)N=C1 | true | CC1CCC(C)(C)C2CCCC2C1 | O=S1(=O)N=CC=CC2=CCON21 | 200.219 | 47.0428 | 0.393 | 3 | 0 | 21 | 58.97 |
OCC1=CC2NC(=S)NNC22CC12 | OCC1=CC2NC(=S)NNC23CC13 | false | CCC1CC2CC(C)CCC23CC13 | S=C1NNC23CC2C=CC3N1 | 197.263 | 51.7999 | -0.9717 | 3 | 4 | 24 | 56.32 |
CNN=C1OCCC1C1=NC=CS1 | CNN=C1OCCC1c1nccs1 | false | CCCC1CCCC1C1CCCC1 | N=C1OCCC1c1nccs1 | 197.263 | 51.9187 | 1.1799 | 5 | 1 | 24 | 46.51 |
CC1CCC(=O)NS(=O)(=O)C1CN | CC1CCC(=O)NS(=O)(=O)C1CN | true | CCC1C(C)CCC(C)CC1(C)C | O=C1CCCCS(=O)(=O)N1 | 206.267 | 48.3029 | -0.8104 | 4 | 2 | 27 | 89.26 |
CC(C)(N=C1NN=CS1)C(=C)C=C | C=CC(=C)C(C)(C)N=c1[nH]ncs1 | false | CCC(C)C(C)(C)CC1CCCC1 | N=c1[nH]ncs1 | 195.291 | 55.4437 | 1.8927 | 3 | 1 | 26 | 41.04 |
CON=CC(=C)C(O)C1=CC=CS1 | C=C(C=NOC)C(O)c1cccs1 | false | CCCCC(C)C(C)C1CCCC1 | c1ccsc1 | 197.259 | 53.9198 | 1.9699 | 4 | 1 | 24 | 41.82 |
O=CC=C1NC2(CC2)CNS1(=O)=O | O=CC=C1NC2(CC2)CNS1(=O)=O | true | CCCC1CC2(CC2)CCC1(C)C | C=C1NC2(CC2)CNS1(=O)=O | 202.235 | 46.1702 | -0.9181 | 4 | 2 | 23 | 75.27 |
O=CCNC(=S)N1CC(C=N1)C#C | C#CC1C=NN(C(=S)NCC=O)C1 | false | CCCCC(C)C1CCC(CC)C1 | C1=NNCC1 | 195.247 | 54.1857 | -0.3894 | 3 | 1 | 22 | 44.7 |
C1CC2OC2CC(=C1)C1=NN=NS1 | C1=C(c2nnns2)CC2OC2CC1 | false | C1CCC(C2CCCC3CC3C2)C1 | C1=C(c2nnns2)CC2OC2CC1 | 195.247 | 48.193 | 1.2678 | 5 | 0 | 22 | 51.2 |
CC1COCC1C1=NSC(O)=C1Cl | CC1COCC1c1nsc(O)c1Cl | false | CC1CCC(C2CCCC2C)C1C | c1cc(C2CCOC2)ns1 | 219.693 | 51.5128 | 2.252 | 4 | 1 | 23 | 42.35 |
CC12CC(C=C1)S(=O)(=O)C(N2)C=O | CC12C=CC(C1)S(=O)(=O)C(C=O)N2 | false | CCC1CC2(C)CCC(C2)C1(C)C | O=S1(=O)CNC2C=CC1C2 | 201.247 | 47.8575 | -0.3834 | 4 | 1 | 24 | 63.24 |
CC1=CN(N)S(=O)(=O)C2C=CCC12 | CC1=CN(N)S(=O)(=O)C2C=CCC12 | true | CC1CC(C)C(C)(C)C2CCCC12 | O=S1(=O)NC=CC2CC=CC21 | 200.263 | 49.7382 | 0.354 | 3 | 1 | 25 | 63.4 |
CS(=O)(=O)OC(CN)C=NN1CC1 | CS(=O)(=O)OC(C=NN1CC1)CN | false | CCC(CCC1CC1)CC(C)(C)C | C1CN1 | 207.255 | 48.8362 | -1.4087 | 6 | 1 | 26 | 84.76 |
OCC=CC1=CC(=O)N(CC#N)S1 | N#CCn1sc(C=CCO)cc1=O | false | CCCCC1CC(C)C(CCC)C1 | O=c1ccs[nH]1 | 196.231 | 50.3118 | 0.43888 | 5 | 1 | 21 | 66.02 |
NC=NCC1C(O)C1CS(O)(=O)=O | NC=NCC1C(O)C1CS(=O)(=O)O | false | CCCCC1C(C)C1CC(C)(C)C | C1CC1 | 208.239 | 46.9488 | -1.5319 | 4 | 3 | 25 | 112.98 |
CN1C=C2NS(=O)(=O)C(=C)C2C1=O | C=C1C2C(=O)N(C)C=C2NS1(=O)=O | false | CC1CC2CC(C)(C)C(C)C2C1C | C=C1C2C(=O)NC=C2NS1(=O)=O | 200.219 | 45.5385 | -0.6373 | 3 | 1 | 21 | 66.48 |
O=C1SC=C(S1)C#CC1CCC=C1 | O=c1scc(C#CC2C=CCC2)s1 | false | CC1CCC(CCC2CCCC2)C1 | O=c1scc(C#CC2C=CCC2)s1 | 208.307 | 57.208 | 2.4875 | 3 | 0 | 21 | 17.07 |
CCC1=C2C3C(N)C(C3N)C2=CS1 | CCc1scc2c1C1C(N)C2C1N | false | CCC1CCC2C3C(C)C(C3C)C12 | c1scc2c1C1CC2C1 | 194.303 | 55.1298 | 1.1595 | 3 | 2 | 27 | 52.04 |
CONS(=O)(=O)C1CN1CC(C)=O | CONS(=O)(=O)C1CN1CC(C)=O | true | CCCC(C)(C)C1CC1CC(C)C | C1CN1 | 208.239 | 45.1065 | -1.3021 | 5 | 1 | 25 | 75.48 |
O=S1(=O)CCC2=C1OC=C(O2)C#C | C#CC1=COC2=C(CCS2(=O)=O)O1 | false | CCC1CCC2C(CCC2(C)C)C1 | O=S1(=O)CCC2=C1OC=CO2 | 198.199 | 44.5158 | 0.4954 | 4 | 0 | 19 | 52.6 |
CCOC1=NC2=C(S1)C(=C)C1CN21 | C=C1c2sc(OCC)nc2N2CC12 | false | CCCC1CC2C(C)C3CC3C2C1 | C=C1c2scnc2N2CC12 | 194.259 | 53.451 | 1.7572 | 4 | 0 | 23 | 25.13 |
S=C1NCCC2CC3=NC=CN3N12 | S=C1NCCC2Cc3nccn3N12 | false | CC1CCCC2CC3CCCC3C12 | S=C1NCCC2Cc3nccn3N12 | 194.263 | 53.1537 | 0.024 | 3 | 1 | 23 | 33.09 |
C1ON=CC2=NSC3=C2C1=CNO3 | C1=NOCC2=CNOc3snc1c32 | false | C1CCC2CCC3CCCC(C1)C23 | C1=NOCC2=CNOc3snc1c32 | 195.203 | 47.4007 | 0.7451 | 6 | 1 | 18 | 55.74 |
OC1C2=NSN=C2C1(O)C=CC=C | C=CC=CC1(O)c2nsnc2C1O | false | CCCCC1(C)C(C)C2CCCC21 | C1Cc2nsnc21 | 196.231 | 48.1026 | 0.5149 | 5 | 2 | 21 | 66.24 |
C=C1CCS(=O)(=O)N2CC2CC1=C | C=C1CCS(=O)(=O)N2CC2CC1=C | true | CC1CCC(C)(C)C2CC2CC1C | C=C1CCS(=O)(=O)N2CC2CC1=C | 199.275 | 51.7948 | 0.9066 | 2 | 0 | 26 | 37.15 |
CS(=O)(=O)C12CC3CC1C=NOC23 | CS(=O)(=O)C12CC3CC1C=NOC32 | false | CC(C)(C)C12CC3CC1CCCC32 | C1=NOC2C3CC1C2C3 | 201.247 | 47.1538 | 0.1942 | 4 | 0 | 24 | 55.73 |
NC(=N)C1=C(SC2=C1OC=N2)C#N | N#Cc1sc2ncoc2c1C(=N)N | false | CCC1CC2CCCC2C1C(C)C | c1nc2sccc2o1 | 192.203 | 47.6171 | 1.04505 | 5 | 2 | 17 | 99.69 |
CC(C=C)=C(C)C(=CN)S(O)(=O)=O | C=CC(C)=C(C)C(=CN)S(=O)(=O)O | false | CCC(C)C(C)C(CC)C(C)(C)C | 203.263 | 52.39 | 1.1967 | 3 | 2 | 26 | 80.39 |
|
NS(=O)(=O)CCCC(=O)NCC=O | NS(=O)(=O)CCCC(=O)NCC=O | true | CCCCC(C)CCCC(C)(C)C | 208.239 | 46.2819 | -1.6298 | 4 | 2 | 25 | 106.33 |
|
OC1=CSN=C1C1(O)CN(C1)C=O | O=CN1CC(O)(c2nscc2O)C1 | false | CCC1CC(C)(C2CCCC2C)C1 | c1cc(C2CNC2)ns1 | 200.219 | 45.3126 | -0.4917 | 5 | 2 | 21 | 73.66 |
ON(C=N)C1=CSC2=C1C(=C)C=N2 | C=C1C=Nc2scc(N(O)C=N)c21 | false | CCC(C)C1CCC2CCC(C)C21 | C=C1C=Nc2sccc21 | 193.231 | 54.5542 | 2.27987 | 4 | 2 | 20 | 59.68 |
CN1C2C=CC3CC3C2(O)S1(=O)=O | CN1C2C=CC3CC3C2(O)S1(=O)=O | true | CC1C2CCC3CC3C2(C)C1(C)C | O=S1(=O)NC2C=CC3CC3C21 | 201.247 | 46.1576 | -0.4753 | 3 | 1 | 24 | 57.61 |
CN(CCCC=C)S(=O)(=O)CCN | C=CCCCN(C)S(=O)(=O)CCN | false | CCCCCC(C)C(C)(C)CCC | 206.311 | 54.9022 | 0.1729 | 3 | 1 | 31 | 63.4 |
|
NC1=C2N(SC=C2O)N=C1CC#C | C#CCc1nn2scc(O)c2c1N | false | CCCC1CC2CCC(C)C2C1C | c1cc2ccsn2n1 | 193.231 | 51.6832 | 0.8593 | 5 | 2 | 20 | 63.55 |
COC(C)=NN1N=NC2=C1SC=C2 | COC(C)=Nn1nnc2ccsc21 | false | CCC(C)CC1CCC2CCCC21 | c1cc2nn[nH]c2s1 | 196.235 | 50.921 | 1.3207 | 6 | 0 | 21 | 52.3 |
CC1(C)NCC2OC2C(=O)S1(=O)=O | CC1(C)NCC2OC2C(=O)S1(=O)=O | true | CC1C2CC2CCC(C)(C)C1(C)C | O=C1C2OC2CNCS1(=O)=O | 205.235 | 44.6695 | -0.9655 | 5 | 1 | 24 | 75.77 |
COC1=C2CNN=CON2C=C1Cl | COc1c(Cl)cn2c1CNN=CO2 | false | CCC1C(C)CC2CCCCCC21 | C1=NNCc2cccn2O1 | 201.613 | 47.9057 | 0.6252 | 5 | 1 | 21 | 47.78 |
NC(=S)NC(CC#CC#C)=NC=N | C#CC#CCC(=NC=N)NC(N)=S | false | CCCCCC(CCC)CC(C)C | 192.247 | 57.3658 | -0.14813 | 2 | 3 | 21 | 74.26 |
|
CC1CCC(N)C1C1=NSNC1=O | CC1CCC(N)C1c1ns[nH]c1=O | false | CC1CCCC1C1C(C)CCC1C | O=c1[nH]snc1C1CCCC1 | 199.279 | 51.8491 | 0.6722 | 4 | 2 | 26 | 71.77 |
OCCC(CC=O)=CC1=NSN=C1 | O=CCC(=Cc1cnsn1)CCO | false | CCCC(CCC)CC1CCCC1 | c1cnsn1 | 198.247 | 50.2698 | 0.8929 | 5 | 1 | 23 | 63.08 |
NC1CCC2(CC12)N1N=CSC1=O | NC1CCC2(n3ncsc3=O)CC12 | false | CC1CCCC1C12CCC(C)C1C2 | O=c1scnn1C12CCCC1C2 | 197.263 | 49.6644 | 0.1411 | 5 | 1 | 24 | 60.91 |
CC1(CC=C)CC=CNC(=S)NO1 | C=CCC1(C)CC=CNC(=S)NO1 | false | CCCC1(C)CCCCC(C)CC1 | S=C1NC=CCCON1 | 198.291 | 56.9304 | 1.6343 | 2 | 2 | 27 | 33.29 |
CN1CCC2C(CN(O)C(N)=S)C12 | CN1CCC2C(CN(O)C(N)=S)C21 | false | CC(C)C(C)CC1C2CCC(C)C21 | C1CC2CC2N1 | 201.295 | 53.2929 | -0.1287 | 3 | 2 | 28 | 52.73 |
CCC1(CC(O)C2CC12)S(C)(=O)=O | CCC1(S(C)(=O)=O)CC(O)C2CC21 | false | CCC1(C(C)(C)C)CC(C)C2CC21 | C1CC2CC2C1 | 204.291 | 50.0866 | 0.5805 | 3 | 1 | 29 | 54.37 |
CCC1N(N)S(=O)(=O)C1(C)N(C)C | CCC1N(N)S(=O)(=O)C1(C)N(C)C | true | CCC1C(C)C(C)(C)C1(C)C(C)C | O=S1(=O)CCN1 | 207.299 | 51.1172 | -0.4381 | 4 | 1 | 30 | 66.64 |
CC1(CC(C)(C#N)S1(=O)=O)NN=C | C=NNC1(C)CC(C)(C#N)S1(=O)=O | false | CCCC1(C)CC(C)(CC)C1(C)C | O=S1(=O)CCC1 | 201.251 | 48.6445 | 0.00858 | 5 | 1 | 24 | 82.32 |
O=CCN1CC(=O)NNCS1(=O)=O | O=CCN1CC(=O)NNCS1(=O)=O | true | CCCC1CC(C)CCCC1(C)C | O=C1CNS(=O)(=O)CNN1 | 207.211 | 42.7022 | -2.591 | 5 | 2 | 22 | 95.58 |
NCCNCCC(NC(N)=S)C=C | C=CC(CCNCCN)NC(N)=S | false | CCCCCCC(CC)CC(C)C | 202.327 | 60.4472 | -0.6874 | 3 | 4 | 31 | 76.1 |
|
COC=CC1=C(C)CCOS1(=O)=O | COC=CC1=C(C)CCOS1(=O)=O | true | CCCCC1C(C)CCCC1(C)C | O=S1(=O)C=CCCO1 | 204.247 | 48.3378 | 1.1706 | 4 | 0 | 25 | 52.6 |
NC1CC2CC2C2OC12S(N)(=O)=O | NC1CC2CC2C2OC12S(N)(=O)=O | true | CC1CC2CC2C2CC12C(C)(C)C | C1CC2OC2C2CC12 | 204.251 | 44.9006 | -1.2629 | 4 | 2 | 25 | 98.71 |
CC1=CC(Cl)=C(N)C=C1C#CC=O | Cc1cc(Cl)c(N)cc1C#CC=O | false | CCCCC1CC(C)C(C)CC1C | c1ccccc1 | 193.633 | 53.5434 | 1.78102 | 2 | 1 | 21 | 43.09 |
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