CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
10,168 | O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O |
11,373 | Nc1ccc2ncccc2c1 |
11,790 | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 |
12,492 | C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 |
12,555 | CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 |
13,399 | Nc1n[nH]c2ccccc12 |
14,987 | CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21 |
15,548 | COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC |
15,732 | c1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccccc5)o4)cc3)o2)cc1 |
16,230 | NC(N)=NC(=O)c1nc(Cl)c(N)nc1N |
16,231 | NC(N)=NC(=O)c1nc(Cl)c(N)nc1N |
20,926 | CCOC(=O)c1cc2cc(OC)ccc2[nH]1 |
24,360 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 |
26,596 | CCCCc1ccc2nc(NC(=O)OC)[nH]c2c1 |
28,693 | CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 |
31,116 | CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O |
32,324 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O |
34,312 | NC(=O)N1c2ccccc2CC(=O)c2ccccc21 |
35,375 | O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 |
44,383 | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC |
44,600 | NC[C@@H](CC(=O)O)c1ccc(Cl)cc1 |
51,039 | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 |
53,276 | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N |
53,278 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2 |
60,699 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 |
62,547 | Nc1ccc2c3c(cccc13)CC2 |
62,770 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
62,935 | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 |
62,978 | COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC |
63,204 | O=c1nc(-c2ccccc2)c2cc(Cl)ccc2[nH]1 |
63,430 | O=c1nc(-c2ccccc2)c2ccccc2[nH]1 |
64,725 | CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1 |
64,798 | O=C(O)CC(c1ccccc1)c1ccccc1 |
64,961 | c1ccc2c(c1)[nH]c1cnccc12 |
65,335 | Clc1ccccc1CN1CCc2sccc2C1 |
65,752 | O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 |
65,981 | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O |
66,722 | O=C(NCCO)c1cc2ccccc2cc1O |
66,799 | Cc1cc(Cc2cc(C)c(N)cc2N)c(N)cc1N |
68,094 | Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12 |
68,230 | CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1 |
68,540 | NC(N)=NC(=O)c1nc(Cl)c(N)nc1N |
68,546 | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC |
68,551 | CN1CCN2c3ccccc3Cc3ccccc3C2C1 |
71,166 | Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 |
71,412 | CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 |
72,276 | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 |
72,440 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 |
72,574 | O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O |
72,624 | COC1=C[C@H]2C3=C([C@H]2C1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c13 |
72,685 | CC1=c2c(oc3cc(O)c(Nc4c(C)cc(O)cc4O)c(C)c23)=CC(=O)/C1=N\c1c(C)cc(O)cc1O |
72,843 | CN1CCN(Cc2nc3cccc4c3c([n+]2[O-])-c2ccccc2-4)CC1 |
72,894 | Nc1ccccc1S(N)(=O)=O |
73,314 | CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl |
73,397 | COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC |
73,453 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 |
73,484 | CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
74,592 | CCN1C(=O)c2cccc3cccc1c23 |
77,553 | CC(=O)c1cc2ccccc2oc1=O |
78,735 | COC(=O)c1cc(OC)c(OC)c(OC)c1N |
79,336 | COC(=O)c1ccc(C(=O)OC)c(N)c1 |
79,416 | O=C(O)c1cc(Cl)c2ccccc2c1O |
79,869 | Nc1ccccc1-c1nc2ccccc2[nH]1 |
82,011 | O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 |
83,887 | N[C@H](CC(=O)O)C(=O)O |
88,012 | Nc1ccc2[nH]ncc2c1 |
92,099 | O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl |
92,112 | CC[C@@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@H]32 |
92,249 | Cc1cc(=O)oc2cc(N)ccc12 |
93,864 | CCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1 |
94,428 | O=S(=O)(O)c1cc(O)c2c(/N=C/c3ccccc3O)cc(S(=O)(=O)O)cc2c1 |
96,467 | O=C(O)CCc1ccc(-c2ccccc2)[nH]1 |
97,201 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)cc1 |
97,324 | O=C(O)CCCSc1ccccc1 |
99,955 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccn1 |
100,603 | COc1cc2ccccc2c2cc([N+](=O)[O-])oc12 |
100,641 | Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 |
104,999 | CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12 |
105,078 | CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12 |
107,952 | CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 |
108,107 | N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N |
112,806 | O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3cccc4ccccc34)c(S(=O)(=O)O)cc2c1 |
114,771 | N/C(=N\Cc1ccc(Cl)c(Cl)c1)NC(=O)c1nc(Cl)c(N)nc1N |
120,698 | CN1CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3 |
121,216 | CCN(CC)CCNC(=O)c1ccccc1N |
122,993 | Cc1c/c(=N/c2ccc3c(c2)c(N)cc(C)[n+]3C)nc(N)n1C |
126,437 | N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1 |
135,952 | CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 |
138,666 | CC(=O)Nc1cccc2c1C(=O)NC2=O |
142,766 | O=C(O)c1ccccc1O.Oc1cccc2cccnc12 |
144,053 | CN1c2cccc3cccc(c23)N(C)C1(C)C |
148,869 | CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 |
150,716 | O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 |
151,582 | CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O |
155,030 | CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12 |
158,617 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12 |
164,752 | COc1cc2c(cc1OC)[C@H](C)NCC2 |
165,002 | COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2 |
170,344 | CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O |
171,296 | COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1 |
Subsets and Splits