Unnamed: 0
int64 0
66.4k
| Drug1_ID
stringlengths 3
7
| Drug1_SMILES
stringlengths 1
1.49k
| Drug2_ID
stringlengths 3
7
| Drug2_SMILES
stringlengths 1
1.49k
| label
float64 0
1
|
|---|---|---|---|---|---|
0 | DB00706 | CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 | DB01023 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl | 1 |
1 | 3849.0 | C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl | 3515.0 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(I)cc1 | 0 |
2 | 6380.0 | O=P(O)(O)OCCCc1c[nH]c2ccccc12 | 8290.0 | N[C@@H](c1ccccc1)c1ccc(-c2ncnc3[nH]cnc23)cc1 | 0 |
3 | 7947.0 | CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3010.0 | CNCCc1ccccn1 | 0 |
4 | DB00802 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 | DB00872 | Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2 | 1 |
5 | DB00912 | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | DB01238 | O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 | 1 |
6 | DB00601 | CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | DB01104 | CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | 1 |
7 | 4992.0 | NCCCCCCCNC(N)N | 3154.0 | COc1c(C)cnc(Cn2cnc3c(Cl)[nH]c(=N)nc32)c1C | 0 |
8 | 9398.0 | O=S(CC(O)=NC/C=C\COc1cc(CN2CCCCC2)ccn1)Cc1ccco1 | 3816.0 | CC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O | 0 |
9 | 6771.0 | O=CC[C@@H](O)[C@H](O)[C@H](O)CO | 7164.0 | NCCCC[C@H](N=C(O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)N=C(O)N1CCC(N2Cc3ccccc3N=C2O)CC1)C(=O)N1CCN(c2ccncc2)CC1 | 0 |
10 | DB00370 | CN1CCN2c3ncccc3Cc3ccccc3C2C1 | DB08881 | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F | 1 |
11 | DB06603 | Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(O)=NO)cc1 | DB08899 | CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F | 1 |
12 | 2724.0 | Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21 | 5305.0 | N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O | 0 |
13 | DB00780 | NNCCc1ccccc1 | DB01015 | Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | 1 |
14 | DB00861 | O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O | DB01418 | CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O | 1 |
15 | DB00477 | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | DB00956 | COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314 | 1 |
16 | DB08794 | CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O | DB09123 | C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N | 1 |
17 | 4155.0 | C/C=C/C=O | 1293.0 | Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O | 0 |
18 | 5931.0 | Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl | 5819.0 | O=C(O)CO/N=C1\C2=CC=CCC2=N\C1=C1/C(=O)N=C2CC=CC=C21 | 0 |
19 | DB00484 | Brc1c(NC2=NCCN2)ccc2nccnc12 | DB01595 | O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 | 1 |
20 | DB00321 | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | DB01577 | CN[C@@H](C)Cc1ccccc1 | 1 |
21 | DB00193 | COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1 | DB00559 | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO | 1 |
22 | 1856.0 | C=CCn1c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc2n(CCCC)c1=O | 5973.0 | O=C1CCCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1 | 0 |
23 | DB00214 | Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1 | DB00263 | Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | 1 |
24 | DB00898 | CCO | DB00909 | NS(=O)(=O)Cc1noc2ccccc12 | 1 |
25 | DB00332 | CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 | DB01407 | CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 | 1 |
26 | 2376.0 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2[Si](C)(C)C(C)(C)C | 5910.0 | Oc1c(Br)cc(-c2nc3ccccc3o2)cc1Br | 0 |
27 | 3298.0 | COc1cc(=O)n(C)c2c3c(ccc12)OCO3 | 9487.0 | [NH3+]CCCCC(=O)O | 0 |
28 | 4427.0 | Ic1cn[nH]c1 | 3295.0 | COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C | 0 |
29 | DB00712 | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | DB01254 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | 1 |
30 | DB00214 | Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1 | DB00806 | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 1 |
31 | 2770.0 | Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21 | 3316.0 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 0 |
32 | DB00440 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | DB01229 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | 1 |
33 | DB00215 | CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | DB00333 | CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | 1 |
34 | 2374.0 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3 | 9616.0 | [Mg+2].[OH-].[OH-] | 0 |
35 | DB00872 | Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2 | DB01219 | O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 | 1 |
36 | 791.0 | CC(O)=Nc1ccc(S(=O)(=O)Cl)cc1 | 54.0 | c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 | 0 |
37 | 6847.0 | CN1CCC[C@@H]1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 | 3196.0 | COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O | 0 |
38 | 8260.0 | C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2 | 5652.0 | O=C(O)c1ccccc1NC1CCCCC1 | 0 |
39 | 8031.0 | C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O | 6717.0 | [Gd+3] | 0 |
40 | 2988.0 | CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1 | 1428.0 | CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C | 0 |
41 | DB00708 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1 | DB09083 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 | 1 |
42 | DB00986 | C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 | DB11181 | CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2 | 1 |
43 | DB00437 | O=c1ncnc2[nH][nH]cc1-2 | DB00584 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | 1 |
44 | 2649.0 | CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1 | 8425.0 | N[C@@H](CS[As](O)O)C(=O)O | 0 |
45 | 8762.0 | OC[C@H]1O[C@@H](N=C(O)N=C(O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O | 6531.0 | O=Cc1ccccc1O[P@@](=O)(O)OCc1ccccc1 | 0 |
46 | DB00237 | CCC(C)C1(CC)C(=O)NC(=O)NC1=O | DB08867 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | 1 |
47 | DB01067 | Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 | DB06335 | N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 | 1 |
48 | 681.0 | CC(C)O[PH](=O)OC(C)C | 1514.0 | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 0 |
49 | DB00586 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | DB01254 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | 1 |
50 | DB00991 | O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 | DB03619 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 1 |
51 | DB00307 | C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C | DB00539 | CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 | 1 |
52 | 5952.0 | O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1 | 2829.0 | CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1 | 0 |
53 | 5221.0 | CN(C)/C(N)=N/CCC[C@H](N)C(=O)O | 3113.0 | COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1 | 0 |
54 | 9280.0 | COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 | 749.0 | CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC(=O)O | 0 |
55 | 1485.0 | C=Cc1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(CC)c3C=2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | 5923.0 | O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl | 0 |
56 | DB00281 | CCN(CC)CC(=O)Nc1c(C)cccc1C | DB00872 | Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2 | 1 |
57 | DB00737 | Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1 | DB01278 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O | 1 |
58 | DB00359 | Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | DB00586 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 1 |
59 | 7867.0 | C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 8454.0 | CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCO | 0 |
60 | DB00674 | COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 | DB00834 | CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | 1 |
61 | 5188.0 | N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)C(=O)O | 7354.0 | CC(O)=N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0 |
62 | 2967.0 | CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O | 7891.0 | C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 | 0 |
63 | 5975.0 | O=C1CCC/C=C\CCOC(=O)c2c(O)cc(O)c(Cl)c2C1 | 8259.0 | C[N+]1(CC2CC2)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | 0 |
64 | 4036.0 | C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1 | 1505.0 | CCc1ccccc1N=C(O)Oc1ccc2c(c1)C1(C)CC[N+](C)([O-])C1N2C | 0 |
65 | DB00343 | COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 | DB01354 | CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O | 1 |
66 | 4750.0 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | 947.0 | Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl | 0 |
67 | 2949.0 | CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1 | 1973.0 | CCCS(=O)c1ccc2nc(N=C(O)OC)[nH]c2c1 | 0 |
68 | 3106.0 | COC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O | 8413.0 | CC(=O)SC[C@H](N)C(=O)O | 0 |
69 | 7369.0 | CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1N=C(C)O | 2065.0 | CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 | 0 |
70 | DB00871 | CC(C)(C)NCC(O)c1cc(O)cc(O)c1 | DB01001 | CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 1 |
71 | DB00521 | CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 | DB00975 | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | 1 |
72 | 8219.0 | CC(C)[C@H]1CC[C@H](C(O)=N[C@H](Cc2ccccc2)C(=O)O)CC1 | 7683.0 | OC[C@H]1O[C@@H](S[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0 |
73 | DB00387 | OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 | DB00850 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 1 |
74 | DB00413 | CCCN[C@H]1CCc2nc(N)sc2C1 | DB00557 | OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 1 |
75 | 9399.0 | CCOC/C=C/c1ccc(-c2nc(-c3ccc(NC(C)C)cc3)c(-c3ccc(NC(C)C)cc3)[nH]2)cc1 | 7378.0 | O=P(O)(O)OC[C@@H](O)[C@@H](O)C(O)=NO | 0 |
76 | 5895.0 | C[N+](C)(C)CC(=O)[O-].OC(O)C(Cl)(Cl)Cl | 3323.0 | COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1 | 0 |
77 | DB00368 | NC[C@H](O)c1ccc(O)c(O)c1 | DB00816 | CC(C)NCC(O)c1cc(O)cc(O)c1 | 1 |
78 | 6598.0 | [81Kr] | 7610.0 | COC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO | 0 |
79 | DB00477 | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | DB06148 | CN1CCN2c3ccccc3Cc3ccccc3C2C1 | 1 |
80 | DB00732 | COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 | DB00843 | COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 | 1 |
81 | 4979.0 | NCCc1ccn[nH]1 | 3628.0 | COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 | 0 |
82 | DB00258 | CC(=O)[O-].CC(=O)[O-].[Ca+2] | DB00595 | CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 | 1 |
83 | DB00682 | CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | DB00687 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 1 |
84 | DB00333 | CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | DB01264 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 1 |
85 | 4112.0 | C[S@@+]([O-])CCCCN=C=S | 1587.0 | CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)OC | 0 |
86 | DB00277 | Cn1c(=O)c2[nH]cnc2n(C)c1=O | DB01356 | [Li+] | 1 |
87 | 2556.0 | CN(C)CCc1c[nH]c2ccc(O)cc12 | 1447.0 | CCC1(CC)C(=O)NC(=O)NC1=O | 0 |
88 | 5354.0 | O=C1CC[C@H](NC(=O)Cc2ccccc2)C(=O)N1 | 1751.0 | CCCCCCCCCCCC[N+](C)(C)[O-] | 0 |
89 | DB00268 | CCCN(CCC)CCc1cccc2c1CC(=O)N2 | DB04953 | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N | 1 |
90 | DB01168 | CNNCc1ccc(C(=O)NC(C)C)cc1 | DB01239 | CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21 | 1 |
91 | 7202.0 | CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1 | 2873.0 | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 0 |
92 | DB06335 | N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 | DB08883 | N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O | 1 |
93 | DB00246 | O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 | DB04876 | N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2 | 1 |
94 | 1660.0 | CCCCCCCCc1ccc2n1[B-](F)(F)[N+]1=C(CCCCC(=O)O)C=CC1=C2 | 2404.0 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 0 |
95 | DB00159 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O | DB01175 | CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | 1 |
96 | DB00628 | O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O | DB01403 | COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 | 1 |
97 | 5472.0 | O=CCC=O | 5034.0 | NCCO | 0 |
98 | 8320.0 | N[C@@H](Cc1cccc2ccccc12)C(=O)O | 3645.0 | COP(=S)(NC(C)C)Oc1ccc(Cl)cc1Cl | 0 |
99 | DB00741 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | DB08882 | CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | 1 |
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