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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC(=O)C2(C)C3NC(=S)NC123 | CC1CC(=O)C2(C)C3NC(=S)NC132 | false | CC1CC2C3(C)C(C)CC(C)C23C1 | O=C1CCC23NC(=S)NC2C13 | 196.275 | 52.2834 | 0.2003 | 2 | 2 | 25 | 41.13 |
CC1CC2=C(O1)C=CC(=O)C(Cl)=C2 | CC1Cc2cc(Cl)c(=O)ccc2O1 | false | CC1CC2CCC(C)C(C)CC2C1 | O=c1ccc2c(cc1)OCC2 | 196.633 | 51.516 | 2.0236 | 2 | 0 | 22 | 26.3 |
CC1=CNC=C1S(=O)(=O)CC1CO1 | Cc1c[nH]cc1S(=O)(=O)CC1CO1 | false | CC1CCCC1C(C)(C)CC1CC1 | O=S(=O)(CC1CO1)c1cc[nH]c1 | 201.247 | 47.3225 | 0.49562 | 3 | 1 | 24 | 62.46 |
CN=C1N=CSN1N=CCOC=C | C=COCC=Nn1scnc1=NC | false | CCCCCCC1CCCC1CC | N=c1ncs[nH]1 | 198.251 | 51.63 | 0.4691 | 6 | 0 | 23 | 51.77 |
CCC1N2CC3=C(SN=N3)C2C1=O | CCC1C(=O)C2c3snnc3CN12 | false | CCC1C(C)C2C3CCCC3CC12 | O=C1CN2Cc3nnsc3C12 | 195.247 | 47.279 | 0.7561 | 5 | 0 | 22 | 46.09 |
CCC(CCN)N(O)C(=S)NNC | CCC(CCN)N(O)C(=S)NNC | true | CCCC(C)C(C)C(CC)CCC | 206.315 | 56.1693 | -0.1861 | 4 | 4 | 31 | 73.55 |
|
CCC=CN1CCN(N=CC)C1=S | CC=NN1CCN(C=CCC)C1=S | false | CCCCC1CCC(CCC)C1C | S=C1NCCN1 | 197.307 | 59.607 | 1.8183 | 2 | 0 | 28 | 18.84 |
COC1(C)CCC(OC1)S(O)(=O)=O | COC1(C)CCC(S(=O)(=O)O)OC1 | false | CCC1(C)CCC(C(C)(C)C)CC1 | C1CCOCC1 | 210.251 | 45.9366 | 0.4158 | 4 | 1 | 27 | 72.83 |
COC1C(C)(N)C1(C)NC(=S)NO | COC1C(C)(N)C1(C)NC(=S)NO | true | CCC(C)CC1(C)C(CC)C1(C)C | C1CC1 | 205.283 | 52.4503 | -0.6556 | 4 | 4 | 28 | 79.54 |
NC1=C(NC(CO)=C1Cl)C=CC=O | Nc1c(C=CC=O)[nH]c(CO)c1Cl | false | CCCCC1CC(CC)C(C)C1C | c1cc[nH]c1 | 200.625 | 51.2359 | 0.9547 | 3 | 3 | 22 | 79.11 |
CC(=N)NCC(=O)C1=NC(N)=CS1 | CC(=N)NCC(=O)c1nc(N)cs1 | false | CC(C)CCC(C)C1CCC(C)C1 | c1cscn1 | 198.251 | 52.2603 | 0.49477 | 5 | 3 | 23 | 91.86 |
CN=C(C)NC(=S)N(O)C(C)=NC | CN=C(C)NC(=S)N(O)C(C)=NC | true | CCC(C)CC(C)C(C)C(C)CC | 202.283 | 57.4252 | 0.6485 | 4 | 2 | 27 | 60.22 |
|
O=S1(=O)CC2=NN=COC2ON=C1 | O=S1(=O)C=NOC2OC=NN=C2C1 | false | CC1(C)CCCC2CCCCC2C1 | O=S1(=O)C=NOC2OC=NN=C2C1 | 203.179 | 44.1638 | -0.8847 | 7 | 0 | 18 | 89.68 |
CC1C2CNC(=N)N(C(N)=S)C12C | CC1C2CNC(=N)N(C(N)=S)C12C | true | CC(C)C1C(C)CCC2C(C)C21C | N=C1NCC2CC2N1 | 198.295 | 55.4128 | 0.09457 | 2 | 3 | 27 | 65.14 |
CN1C(CS(C)(=O)=O)C1C1CCO1 | CN1C(CS(C)(=O)=O)C1C1CCO1 | true | CC1C(CC(C)(C)C)C1C1CCC1 | C1CC(C2CN2)O1 | 205.279 | 49.4068 | -0.4975 | 4 | 0 | 28 | 46.38 |
CCC=C1C(=C)S(=O)(=O)C=C1NC | C=C1C(=CCC)C(NC)=CS1(=O)=O | false | CCCC1C(CC)CC(C)(C)C1C | C=C1C=CS(=O)(=O)C1=C | 199.275 | 53.5765 | 1.3257 | 3 | 1 | 26 | 46.17 |
OC1CCCCC2NC(=S)N(O)C12 | OC1CCCCC2NC(=S)N(O)C12 | true | CC1CC2CCCCC(C)C2C1C | S=C1NC2CCCCCC2N1 | 202.279 | 51.41 | 0.2378 | 3 | 3 | 27 | 55.73 |
NCC1=CN2C(C1)C(=C)CS2(=O)=O | C=C1CS(=O)(=O)N2C=C(CN)CC12 | false | CCC1CC2C(C)CC(C)(C)C2C1 | C=C1CS(=O)(=O)N2C=CCC12 | 200.263 | 50.3082 | -0.1971 | 3 | 1 | 25 | 63.4 |
NC(CC(O)C1=CC(=O)NS1)C#C | C#CC(N)CC(O)c1cc(=O)[nH]s1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 198.247 | 51.3249 | -0.1796 | 4 | 3 | 23 | 79.11 |
CC(N)C1=CSC(CC2(N)CC2)=N1 | CC(N)c1csc(CC2(N)CC2)n1 | false | CC(C)C1CCC(CC2(C)CC2)C1 | c1csc(CC2CC2)n1 | 197.307 | 54.5728 | 1.1966 | 4 | 2 | 28 | 64.93 |
CCC1=C(C(C)C#N)C(=N)N(C)S1 | CCc1sn(C)c(=N)c1C(C)C#N | false | CCC(C)C1C(CC)CC(C)C1C | N=c1ccs[nH]1 | 195.291 | 52.5507 | 1.75555 | 4 | 1 | 26 | 52.57 |
C=CC1=CC2CC1N2C1=NC=NS1 | C=CC1=CC2CC1N2c1ncns1 | false | CCC1CC2CC1C2C1CCCC1 | C1=CC2CC1N2c1ncns1 | 191.259 | 52.861 | 1.6114 | 4 | 0 | 22 | 29.02 |
OC1=CC(=CS1)C1(O)CNC1C#N | N#CC1NCC1(O)c1csc(O)c1 | false | CCC1CCC1(C)C1CCC(C)C1 | c1cc(C2CNC2)cs1 | 196.231 | 47.2843 | 0.13668 | 5 | 3 | 21 | 76.28 |
CC12CNN=C1CCN(N)S2(=O)=O | CC12CNN=C1CCN(N)S2(=O)=O | true | CC1CCC2CCCC2(C)C1(C)C | O=S1(=O)NCCC2=NNCC21 | 204.255 | 48.2729 | -1.3865 | 5 | 2 | 25 | 87.79 |
C=C(OC1=NC2=C(N1)N=CS2)C=O | C=C(C=O)Oc1nc2scnc2[nH]1 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2scnc2[nH]1 | 195.203 | 47.5977 | 1.1108 | 5 | 1 | 18 | 67.87 |
CONC(=S)N1CCCN(C)C1=O | CONC(=S)N1CCCN(C)C1=O | true | CCCC(C)C1CCCC(C)C1C | O=C1NCCCN1 | 203.267 | 52.0917 | 0.1798 | 3 | 1 | 26 | 44.81 |
C1C2CC3(CC12)CN1SN=CC1=N3 | C1=NSN2CC3(CC4CC4C3)N=C12 | false | C1CC2CC3(CC2C1)CC1CC1C3 | C1=NSN2CC3(CC4CC4C3)N=C12 | 193.275 | 53.786 | 1.5168 | 4 | 0 | 24 | 27.96 |
CCS(=O)(=O)C1=CNN=CN1C=O | CCS(=O)(=O)C1=CNN=CN1C=O | true | CCC1CCCCC1C(C)(C)CC | C1=CNN=CN1 | 203.223 | 47.0745 | -0.7751 | 5 | 1 | 22 | 78.84 |
ON=C1C=CC(Cl)=CN1NCC#N | N#CCNn1cc(Cl)ccc1=NO | false | CCCCC1CC(C)CCC1CC | N=c1cccc[nH]1 | 198.613 | 46.6322 | 0.49848 | 5 | 2 | 20 | 73.34 |
NC1=C(OC(CO)C2CC2)C=CS1 | Nc1sccc1OC(CO)C1CC1 | false | CCC(CC1CCCC1C)C1CC1 | c1cc(OCC2CC2)cs1 | 199.275 | 52.9572 | 1.48 | 4 | 2 | 26 | 55.48 |
CC1C2C(C(O)C1=O)C1=NSC=C21 | CC1C(=O)C(O)C2c3nscc3C12 | false | CC1C(C)C2C3CCCC3C2C1C | O=C1CC2c3csnc3C2C1 | 195.243 | 47.7738 | 0.9036 | 4 | 1 | 22 | 50.19 |
C=C1CNCC2(C1)NCCS2(=O)=O | C=C1CNCC2(C1)NCCS2(=O)=O | true | CC1CCCC2(CCCC2(C)C)C1 | C=C1CNCC2(C1)NCCS2(=O)=O | 202.279 | 51.1472 | -0.7498 | 4 | 2 | 27 | 58.2 |
CNC1CC(=C)CONS(=O)(=O)C1 | C=C1CONS(=O)(=O)CC(NC)C1 | false | CCC1CC(C)CCCC(C)(C)C1 | C=C1CCCS(=O)(=O)NOC1 | 206.267 | 49.4792 | -0.6147 | 4 | 2 | 27 | 67.43 |
CC=CN(N=C)S(=O)(=O)NC(C)C | C=NN(C=CC)S(=O)(=O)NC(C)C | false | CCCC(CC)C(C)(C)CC(C)C | 205.283 | 53.3935 | 0.6804 | 3 | 1 | 28 | 61.77 |
|
NC1C2CC2ONS(=O)(=O)CC1O | NC1C(O)CS(=O)(=O)NOC2CC21 | false | CC1CC(C)(C)CCC2CC2C1C | O=S1(=O)CCCC2CC2ON1 | 208.239 | 43.8847 | -2.0723 | 5 | 3 | 25 | 101.65 |
CC1CN=C2SNC=C2N(C)C1=N | CC1CN=C2SNC=C2N(C)C1=N | true | CC1CCC2CCCC2C(C)C1C | N=C1CCN=C2SNC=C2N1 | 196.279 | 55.7654 | 1.03647 | 4 | 2 | 25 | 51.48 |
N(C1=NC=NS1)C1=NC=CC2OC12 | C1=CC2OC2C(Nc2ncns2)=N1 | false | C1CCC(CC2CCCC3CC23)C1 | C1=CC2OC2C(Nc2ncns2)=N1 | 194.219 | 48.7677 | 0.6432 | 6 | 1 | 19 | 62.7 |
ONC(=O)C1CC2CC2S(=O)(=O)N1 | O=C(NO)C1CC2CC2S(=O)(=O)N1 | false | CCC(C)C1CC2CC2C(C)(C)C1 | O=S1(=O)NCCC2CC21 | 206.223 | 42.2847 | -1.428 | 4 | 3 | 23 | 95.5 |
COC1=C(C(N)=CS1)C(C)(O)CO | COc1scc(N)c1C(C)(O)CO | false | CCC1CCC(C)C1C(C)(C)CC | c1ccsc1 | 203.263 | 51.94 | 0.5387 | 5 | 3 | 26 | 75.71 |
CNC1=CN(C=N1)C1=CSC(=O)N1 | CNc1cn(-c2csc(=O)[nH]2)cn1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1[nH]c(-n2ccnc2)cs1 | 196.235 | 51.6084 | 0.6638 | 5 | 2 | 21 | 62.71 |
CNCC1OC2=C(O1)N=C(S2)C=O | CNCC1Oc2nc(C=O)sc2O1 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2c(s1)OCO2 | 200.219 | 46.4722 | 0.2723 | 6 | 1 | 21 | 60.45 |
C=CS(=O)(=O)OC=C1CCCC1=C | C=CS(=O)(=O)OC=C1CCCC1=C | true | CCC(C)(C)CCC1CCCC1C | C=C1CCCC1=C | 200.259 | 51.2758 | 2.1003 | 3 | 0 | 25 | 43.37 |
CCNC1C(NC1S(C)(=O)=O)C=O | CCNC1C(C=O)NC1S(C)(=O)=O | false | CCCC1C(CC)CC1C(C)(C)C | C1CNC1 | 206.267 | 49.0842 | -1.4941 | 5 | 2 | 27 | 75.27 |
NC12CCCC1C1=C(N=NS1)C2=C | C=C1c2nnsc2C2CCCC12N | false | CC1C2CCCC2C2CCCC12C | C=C1c2nnsc2C2CCCC12 | 193.275 | 52.4534 | 1.5299 | 4 | 1 | 24 | 51.8 |
CC12CC1CC=C(CS(C)(=O)=O)O2 | CC12CC1CC=C(CS(C)(=O)=O)O2 | true | CC(C)(C)CC1CCC2CC2(C)C1 | C1=COC2CC2C1 | 202.275 | 50.0078 | 1.1138 | 3 | 0 | 27 | 43.37 |
NCC1=CC2=C(CCNC1)N=NS2 | NCC1=Cc2snnc2CCNC1 | false | CCC1CCCCC2CCCC2C1 | C1=Cc2snnc2CCNC1 | 196.279 | 53.5141 | 0.0259 | 5 | 2 | 25 | 63.83 |
O=C1NS(=O)(=O)C2NC2C2OCC12 | O=C1NS(=O)(=O)C2NC2C2OCC12 | true | CC1CC(C)(C)C2CC2C2CCC12 | O=C1NS(=O)(=O)C2NC2C2OCC12 | 204.207 | 41.0042 | -2.2411 | 5 | 2 | 21 | 94.41 |
CCC(CCCC1=NSN=C1)OC | CCC(CCCc1cnsn1)OC | false | CCC(CC)CCCC1CCCC1 | c1cnsn1 | 200.307 | 53.935 | 2.2858 | 4 | 0 | 29 | 35.01 |
CC1OC2(C)C=CN3C(=S)NCC123 | CC1OC2(C)C=CN3C(=S)NCC132 | false | CC1CCC23C(C)CC2(C)CCC13 | S=C1NCC23COC2C=CN13 | 196.275 | 53.2627 | 0.62 | 2 | 1 | 25 | 24.5 |
CC1=C2OCC3C(C#C)N3C2=NS1 | C#CC1C2COc3c(nsc3C)N12 | false | CCC1C2CCC3C(C)CCC3C12 | c1snc2c1OCC1CN21 | 192.243 | 51.234 | 1.03432 | 4 | 0 | 21 | 25.13 |
O=CC1=CN2CC2C=CNS1(=O)=O | O=CC1=CN2CC2C=CNS1(=O)=O | true | CCC1CC2CC2CCCC1(C)C | O=S1(=O)C=CN2CC2C=CN1 | 200.219 | 45.8365 | -0.8424 | 4 | 1 | 21 | 66.25 |
CN(C)C1=NSC2=C1C1COC2O1 | CN(C)c1nsc2c1C1COC2O1 | false | CC(C)C1CCC2C3CCC(C3)C12 | c1nsc2c1C1COC2O1 | 198.247 | 48.96 | 1.3092 | 5 | 0 | 23 | 34.59 |
CCC=CC1NNC(=S)N(N)C1=C | C=C1C(C=CCC)NNC(=S)N1N | false | CCCCC1CCC(C)C(C)C1C | C=C1CNNC(=S)N1 | 198.295 | 57.2548 | 0.4033 | 3 | 3 | 27 | 53.32 |
ON(C=C)S(=O)(=O)CCC=CC#C | C#CC=CCCS(=O)(=O)N(O)C=C | false | CCCCCCC(C)(C)C(C)CC | 201.247 | 50.1993 | 0.7304 | 3 | 1 | 24 | 57.61 |
|
CN1C2(CS1(=O)=O)CC1CCC2C1 | CN1C2(CC3CCC2C3)CS1(=O)=O | false | CC1C(C)(C)CC12CC1CCC2C1 | O=S1(=O)CC2(CC3CCC2C3)N1 | 201.291 | 49.7288 | 0.8204 | 2 | 0 | 28 | 37.38 |
CC1=C(Cl)C(N)=NC(O)=C1C1CN1 | Cc1c(Cl)c(N)nc(O)c1C1CN1 | false | CC1CC(C)C(C2CC2)C(C)C1C | c1cncc(C2CN2)c1 | 199.641 | 50.8049 | 0.97552 | 4 | 3 | 23 | 81.08 |
CC1=NC(CO)=CC(CCO)=C1Cl | Cc1nc(CO)cc(CCO)c1Cl | false | CCCC1CC(CC)CC(C)C1C | c1ccncc1 | 201.653 | 50.6966 | 1.07052 | 3 | 2 | 25 | 53.35 |
CC(NC(=S)NC1=CON=C1)C=C | C=CC(C)NC(=S)Nc1cnoc1 | false | CCC(C)CC(C)CC1CCCC1 | c1cnoc1 | 197.263 | 55.5184 | 1.5355 | 3 | 2 | 24 | 50.09 |
CC=CCC1COC2=C1SC(=O)O2 | CC=CCC1COc2oc(=O)sc21 | false | CCCCC1CCC2CC(C)CC12 | O=c1oc2c(s1)CCO2 | 198.243 | 50.522 | 2.1435 | 4 | 0 | 23 | 39.44 |
CNCC1(C)CC(=O)C=CS1(=O)=O | CNCC1(C)CC(=O)C=CS1(=O)=O | true | CCCC1(C)CC(C)CCC1(C)C | O=C1C=CS(=O)(=O)CC1 | 203.263 | 50.0155 | -0.1342 | 4 | 1 | 26 | 63.24 |
CCC(C)NC1=CC(=O)SN1C=C | C=Cn1sc(=O)cc1NC(C)CC | false | CCC(C)CC1CC(C)CC1CC | O=c1cc[nH]s1 | 198.291 | 58.3417 | 2.2207 | 4 | 1 | 27 | 34.03 |
CC1=C(C#N)C2=C(N1)C(=O)N(O)S2 | Cc1[nH]c2c(=O)n(O)sc2c1C#N | false | CCC1C(C)CC2C(C)C(C)CC12 | O=c1[nH]sc2cc[nH]c12 | 195.203 | 47.0722 | 0.8085 | 5 | 2 | 18 | 81.81 |
CC1CC(=C)OCC1C1=CSN=C1 | C=C1CC(C)C(c2cnsc2)CO1 | false | CC1CCC(C2CCCC2)C(C)C1 | C=C1CCC(c2cnsc2)CO1 | 195.287 | 53.728 | 2.7968 | 3 | 0 | 26 | 22.12 |
CN1CC(C)(N)C(N)C2CN2C1=S | CN1CC(C)(N)C(N)C2CN2C1=S | true | CC1CC(C)(C)C(C)C2CC2C1C | S=C1NCCCC2CN12 | 200.311 | 56.2898 | -1.0544 | 3 | 2 | 29 | 58.29 |
OC1(C=C)C(C=O)C=CNS1(=O)=O | C=CC1(O)C(C=O)C=CNS1(=O)=O | false | CCC1CCCC(C)(C)C1(C)CC | O=S1(=O)CCC=CN1 | 203.219 | 45.8963 | -0.8772 | 4 | 2 | 22 | 83.47 |
CC(=C)C1=CN=C(S1)C(C)(N)CN | C=C(C)c1cnc(C(C)(N)CN)s1 | false | CCC(C)(C)C1CCC(C(C)C)C1 | c1cscn1 | 197.307 | 57.4158 | 1.3088 | 4 | 2 | 28 | 64.93 |
O=S1(=O)CCC2C(CCC2C#C)C1 | C#CC1CCC2CS(=O)(=O)CCC12 | false | CCC1CCC2CC(C)(C)CCC12 | O=S1(=O)CCC2CCCC2C1 | 198.287 | 51.8078 | 1.0805 | 2 | 0 | 27 | 34.14 |
NC(=S)N1NC2(CC2)C2(O)C(O)C12 | NC(=S)N1NC2(CC2)C2(O)C(O)C12 | true | CC(C)C1CC2(CC2)C2(C)C(C)C12 | C1C2NNC3(CC3)C12 | 201.251 | 48.4697 | -1.943 | 4 | 4 | 24 | 81.75 |
NC(=O)C1NNC(=O)C2=C1SC=C2 | NC(=O)C1NNC(=O)c2ccsc21 | false | CC(C)C1CCC(C)C2CCCC12 | O=C1NNCc2sccc21 | 197.219 | 46.8563 | -0.4775 | 4 | 3 | 20 | 84.22 |
CS(=O)(=O)OCC1=C(CN)ON=N1 | CS(=O)(=O)OCc1nnoc1CN | false | CCC1CCCC1CCC(C)(C)C | c1conn1 | 207.211 | 41.8222 | -0.9955 | 7 | 1 | 22 | 108.31 |
C=CC1CC2=C(SC(=O)N2)C1C=C | C=CC1Cc2[nH]c(=O)sc2C1C=C | false | CCC1CC2CC(C)CC2C1CC | O=c1[nH]c2c(s1)CCC2 | 193.271 | 55.2687 | 2.0643 | 2 | 1 | 24 | 32.86 |
CCC1(NC)C=NNC(C)S1(=O)=O | CCC1(NC)C=NNC(C)S1(=O)=O | true | CCC1(CC)CCCC(C)C1(C)C | O=S1(=O)CC=NNC1 | 205.283 | 52.0912 | -0.3381 | 5 | 2 | 28 | 70.56 |
NC(=S)N1N=COCCNC2CC12 | NC(=S)N1N=COCCNC2CC21 | false | CC(C)C1CCCCCCC2CC21 | C1=NNC2CC2NCCO1 | 200.267 | 53.2641 | -0.764 | 4 | 2 | 25 | 62.88 |
ON=CCOS(=O)(=O)C1CNN=C1 | O=S(=O)(OCC=NO)C1C=NNC1 | false | CCCCCC(C)(C)C1CCCC1 | C1=NNCC1 | 207.211 | 45.433 | -1.2496 | 7 | 2 | 22 | 100.35 |
CCON=C(NO)C1=C(Cl)C=CN1 | CCON=C(NO)c1[nH]ccc1Cl | false | CCCCC(CC)C1CCCC1C | c1cc[nH]c1 | 203.629 | 48.8879 | 1.345 | 3 | 3 | 23 | 69.64 |
CCC1C2C(NNC(=S)NN12)C=C | C=CC1NNC(=S)NN2C(CC)C12 | false | CCC1CCC(C)CC2C(CC)C12 | S=C1NNCC2CN2N1 | 198.295 | 55.6961 | -0.0989 | 3 | 3 | 27 | 39.1 |
C=CC1N2CCCC12C1=CSN=C1 | C=CC1N2CCCC12c1cnsc1 | false | CCC1C2CCCC12C1CCCC1 | c1nscc1C12CCCN1C2 | 192.287 | 53.717 | 2.0024 | 3 | 0 | 25 | 15.9 |
NC12COCC1NC1=C2C(=O)NS1 | NC12COCC1Nc1s[nH]c(=O)c12 | false | CC1CCC2CC3CCCC3(C)C12 | O=c1[nH]sc2c1C1COCC1N2 | 199.235 | 49.0348 | -0.5853 | 5 | 3 | 22 | 80.14 |
CC1C2C(N)COC3=C(C=NS3)N12 | CC1C2C(N)COc3sncc3N12 | false | CC1CCC2CCCC2C2C(C)C12 | c1nsc2c1N1CC1CCO2 | 197.263 | 51.3134 | 0.4399 | 5 | 1 | 24 | 51.15 |
N=CN1CC2C3OC(C2O1)S3(=O)=O | N=CN1CC2C(O1)C1OC2S1(=O)=O | false | CCC1CC2C(C1)C1CC2C1(C)C | O=S1(=O)C2OC1C1ONCC12 | 204.207 | 41.4335 | -1.06373 | 5 | 1 | 21 | 79.69 |
C1CC(O1)C1ON=CC2=C1N=NS2 | C1=NOC(C2CCO2)c2nnsc21 | false | C1CC(C2CCCC3CCCC32)C1 | C1=NOC(C2CCO2)c2nnsc21 | 197.219 | 45.686 | 0.7322 | 6 | 0 | 20 | 56.6 |
CS(=O)(=O)C1(NC1COC=O)C#C | C#CC1(S(C)(=O)=O)NC1COC=O | false | CCCCC1CC1(CC)C(C)(C)C | C1CN1 | 203.219 | 45.3475 | -1.4947 | 5 | 1 | 22 | 82.38 |
CNCS(=O)(=O)C1CC(=O)C=C1N | CNCS(=O)(=O)C1CC(=O)C=C1N | true | CCCC(C)(C)C1CC(C)CC1C | O=C1C=CCC1 | 204.251 | 48.5289 | -1.2379 | 5 | 2 | 25 | 89.26 |
NC(=S)N1CC2OC2C(=O)NC=C1 | NC(=S)N1C=CNC(=O)C2OC2C1 | false | CC(C)C1CCCC(C)C2CC2C1 | O=C1NC=CNCC2OC12 | 199.235 | 49.4351 | -1.0996 | 3 | 2 | 22 | 70.89 |
CC(OC1(C)CCC1)C1=NSC=C1 | CC(OC1(C)CCC1)c1ccsn1 | false | CC(CC1(C)CCC1)C1CCCC1 | c1cc(COC2CCC2)ns1 | 197.303 | 53.87 | 3.1633 | 3 | 0 | 28 | 22.12 |
CC1=C2NC(C=NO)=NCC2=CS1 | Cc1scc2c1NC(C=NO)=NC2 | false | CCCC1CCC2CCC(C)C2C1 | C1=NCc2cscc2N1 | 195.247 | 54.0962 | 1.84052 | 5 | 2 | 22 | 56.98 |
CC1(C#N)N2C(=S)NC(=O)C12C=O | CC1(C#N)N2C(=S)NC(=O)C21C=O | false | CCC1(C)C2C(C)CC(C)C21CC | O=C1NC(=S)N2CC12 | 195.203 | 45.3927 | -1.06332 | 4 | 1 | 18 | 72.97 |
O=CC1NC(=S)NC11CCNC1=O | O=CC1NC(=S)NC12CCNC2=O | false | CCC1CC(C)CC12CCCC2C | O=C1NCCC12CNC(=S)N2 | 199.235 | 49.0791 | -1.7097 | 3 | 3 | 22 | 70.23 |
OCC(OC1=C(CO)C=NS1)C=C | C=CC(CO)Oc1sncc1CO | false | CCC(CC)CC1CCCC1CC | c1cnsc1 | 201.247 | 49.7356 | 0.5611 | 5 | 2 | 24 | 62.58 |
CC1OC(CNS(=O)(=O)CO)C1C | CC1OC(CNS(=O)(=O)CO)C1C | true | CCC(C)(C)CCC1CC(C)C1C | C1COC1 | 209.267 | 47.5073 | -0.721 | 4 | 2 | 28 | 75.63 |
CCC1NC(=S)NC1(C)CC=NO | CCC1NC(=S)NC1(C)CC=NO | true | CCCCC1(C)CC(C)CC1CC | S=C1NCCN1 | 201.295 | 56.2489 | 0.8515 | 3 | 3 | 28 | 56.65 |
CC1NS(=O)(=O)C1C1=NC(C)=NS1 | Cc1nsc(C2C(C)NS2(=O)=O)n1 | false | CC1CCC(C2C(C)CC2(C)C)C1 | O=S1(=O)NCC1c1ncns1 | 219.291 | 48.9045 | 0.20912 | 5 | 1 | 22 | 71.95 |
CC1CC2=C(O1)C(CC=C)=C(N)S2 | C=CCc1c(N)sc2c1OC(C)C2 | false | CCCC1C(C)CC2CC(C)CC21 | c1cc2c(s1)CCO2 | 195.287 | 56.4264 | 2.3822 | 3 | 1 | 26 | 35.25 |
CC1OC2C1CN(CC#N)S2(=O)=O | CC1OC2C1CN(CC#N)S2(=O)=O | true | CCCC1CC2C(C)CC2C1(C)C | O=S1(=O)NCC2COC21 | 202.235 | 43.9308 | -0.48362 | 4 | 0 | 23 | 70.4 |
O=S1(=O)OC=NN2CC2C2CC1C2 | O=S1(=O)OC=NN2CC2C2CC1C2 | true | CC1(C)CCCC2CC2C2CC1C2 | O=S1(=O)OC=NN2CC2C2CC1C2 | 202.235 | 45.5028 | -0.2475 | 5 | 0 | 23 | 58.74 |
OC1C(NCC=C)C(C=C)S1(=O)=O | C=CCNC1C(O)S(=O)(=O)C1C=C | false | CCCCC1C(C)C(C)(C)C1CC | O=S1(=O)CCC1 | 203.263 | 50.8993 | -0.568 | 4 | 2 | 26 | 66.4 |
CCC1=C(C)C(=N)N(CC(N)=N)S1 | CCc1sn(CC(=N)N)c(=N)c1C | false | CCC1CC(CC(C)C)C(C)C1C | N=c1ccs[nH]1 | 198.295 | 54.1928 | 0.83586 | 4 | 3 | 27 | 78.65 |
CC(=C)CCC1=C2SN=CN2C=N1 | C=C(C)CCc1ncn2cnsc12 | false | CC(C)CCC1CCC2CCCC21 | c1ncn2cnsc12 | 193.275 | 53.999 | 2.2995 | 4 | 0 | 24 | 30.19 |
N=CNOS(=O)(=O)C12COCC1N2 | N=CNOS(=O)(=O)C12COCC1N2 | true | CCCCC(C)(C)C12CCCC1C2 | C1OCC2NC12 | 207.211 | 42.3979 | -1.85723 | 6 | 3 | 22 | 110.42 |
CC=C(C)C1CC(=O)C(=O)S1(=O)=O | CC=C(C)C1CC(=O)C(=O)S1(=O)=O | true | CCC(C)C1CC(C)C(C)C1(C)C | O=C1CCS(=O)(=O)C1=O | 202.231 | 46.7698 | 0.2354 | 4 | 0 | 23 | 68.28 |
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