CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
84,107,829 | CC(C)(C)NC(=O)C(O)CN |
130,472,852 | O=CC1CCc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)cc3)oc2C1 |
25,291,806 | CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)[C@H]1CC=CCC1 |
18,713,697 | Cc1nc(C2CCCCC2)c(-c2ccc(OS(N)=O)c(Cl)c2)o1 |
130,340,579 | CN1C(=O)C(NC(=O)c2nc(C#N)c(Cc3ccccc3)s2)COc2cccnc21 |
145,640,788 | CC.CC(=O)c1nc(C)c2ccccc2n1 |
125,576,229 | COc1cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(Cl)cc1 |
144,908,804 | [H]/N=C/C(=C\NC)c1ccnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1 |
167,476,111 | COc1cc(C(=O)O)cc(F)c1NSc1csc(-c2ccc(C3CCC(C)(C)CC3)cc2C(F)(F)F)n1 |
169,248,776 | Cc1nc(CNC(=O)c2cc3c(=O)n(Cc4ccccc4)ccc3nc2C)no1 |
100,019,911 | CN(Cc1nc(-c2cccs2)no1)C(=O)c1cccc(NS(C)(=O)=O)c1 |
95,300,795 | C[C@H]1CN(C(=O)c2csc3c2CCCC3)C[C@@H](c2ccccc2)O1 |
125,830,409 | Cc1ccc(-c2sc(NC(=O)c3ccc(Cl)cc3Cl)nc2-c2ccccc2)cc1C |
68,922,482 | CCCCOc1nc(N)c2nc(OC)n(CCCCN(CCCO)Cc3cccc(CC(=O)O)c3)c2n1 |
11,627,791 | CS(=O)(=O)N1CCC([C@@H](CCN2CCC(n3cnc4c3CCNC4)CC2)c2cc(F)cc(F)c2)CC1 |
117,282,444 | CCC(CC)c1ccc(C#N)cc1F |
141,792,709 | CCCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)C(N)(CCCC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
86,711,774 | O=C(OC[C@@H]1OC(c2ccccc2C(=O)O)[C@H](O)[C@@H]1c1ccccc1C(=O)O)c1ccccc1 |
170,658,632 | c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccc(-c5ccccc5)c(-n5c6ccccc6c6ccccc65)c4)n3)cc2)cc1 |
44,592,118 | c1ccc2cc(CO[C@H]3CCNC3)ccc2c1 |
26,508,621 | Cc1ccc(F)cc1NCC(=O)N1CCC[C@@H]1c1cccs1 |
153,328,750 | CC.CCCCC=O.CNC1CSCC1NC=O |
169,986,919 | Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccn(C)n3)C[C@@H]1[C@H]2C |
141,236,890 | C=CC(=O)N(C)CCCC#P=O |
24,235,517 | O=C(Nc1ccccc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 |
117,803,788 | CN(C)CCCC(=O)OC(CCCCCC(=O)OC1CCCCC1)CCCCCC(=O)OC1CCCC1 |
134,498,424 | Cc1cc(F)c(Br)cc1Cc1ccc2c(c1)CC2 |
118,705,959 | CSCC[C@H](Nc1ccnc2cc(Cl)ccc12)C(=O)N1CCN(C)CC1 |
3,102,863 | Cc1cc2c(cn1)C(CCC#N)(CCC#N)c1ccccc1-2 |
39,999,071 | COC(=O)c1ccc(S(=O)(=O)N2CCCCCCC2)c([N+](=O)[O-])c1 |
159,136,747 | CC(=O)NC(C)c1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](c3onc5c3CNCC5)C4)c2s1 |
164,160,132 | O=C1CCC(=O)N1C1C(CC2CCC(O)CC2)CCC(CC2C=CC(O)CC2)C1O |
2,727,121 | CCN(Cc1cc(OC)cc(OC)c1)C(=O)c1c(C(F)(F)F)ccnc1OC |
170,371,665 | c1ccc(-c2cccc(-c3nc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)nc4c3sc3cc5ccccc5cc34)c2)cc1 |
125,556,036 | C=CCc1cc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 |
1,128,936 | CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CC)cc1 |
87,063,548 | O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
159,219,950 | CC/C(=C(/c1ccc(O)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)c1ccccc1.CC/C(=C(/c1ccc(OCC(=O)CCCCCCCO)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)c1ccccc1.O=C(CBr)CCCCCCCO |
87,340,110 | Cc1cc(CC(CSCC(Cc2cc(C)c(O)c(C(C)(C)C)c2)C(=O)O)C(=O)O)cc(C(C)(C)C)c1O |
262,477 | O=NN(CCCl)C(=O)Nc1ccc(-c2ccc(NC(=O)N(CCCl)N=O)cc2)cc1 |
96,551,100 | Cc1cccc(C(=O)Nc2ccc(Cl)c(C[S@@+](C)[O-])c2)c1 |
22,148,116 | O=C(O)/C(NC(=O)c1ccccc1)=C(\Br)c1ccc(Oc2ccccc2Br)cc1 |
143,806,103 | O=C(Cc1ccc(O)cc1)C1=CI=C(/C=C/c2cccs2)C=C1 |
70,519,890 | OC(Cc1ccccc1)[C@H]1O[C@H](Cl)[C@](O)(Cc2ccccc2)[C@@]1(O)Cc1ccccc1 |
58,475,177 | O=COC1C2CCCC2CN1C(=O)CCCCC(S)CCS |
88,090,105 | O=P1(Cl)Oc2c(-c3c4ccccc4cc4ccccc34)cc3ccccc3c2-c2c(c(-c3c4ccccc4cc4ccccc34)cc3ccccc23)O1 |
53,234,644 | O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OCc2ccccc2)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O |
19,098,776 | CC(O)COc1ccccc1/N=N/N |
19,912,485 | CCCCCCCOc1ccc2cc(C#Cc3ccc(CCCCC)cc3)ccc2c1 |
68,922,362 | CNC.Cc1c(-c2ccc(C#N)cc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12 |
141,097,067 | CC(C)(C)CCCCCC(=O)OOc1ccccc1 |
144,773,172 | Cc1cc(C)c(OCc2c(OC#N)cccc2C2CC2)cc1Cl |
160,649,845 | [CH2-]CCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Ru+3].c1ccc2cnccc2c1 |
165,147,742 | CCS(=O)(=O)c1ccc(C(COC(N)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 |
93,489,954 | O=C1C[C@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 |
53,894,382 | COP(=O)(C#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1C(C)C)C[C@H](CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
126,304,185 | CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OCC)c(OCc3ccc(Cl)cc3)c(Cl)c2Br)cc1C(C)C |
23,552,631 | CCCCN(CCC)C(=O)c1cc(N)n2nc(-c3ccccn3)nc2c1 |
50,872,266 | CCCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)SC1=S |
129,248,247 | N#Cc1c(-c2ccc(Br)cc2)nn([C@H]2CCOC2)c1N |
136,661,670 | [H]/N=C(\OCC)c1cc(I)c(O)c(I)c1 |
168,194,587 | CN1CCC[C@H]1COc1nc(N2CCNCC2)c2c(c1C#N)CN(c1cccc3cccc(Cl)c13)CC2 |
125,024,033 | COc1ccc(C2(C(=O)N3CCC[C@@H](c4ncc(C)[nH]4)C3)CC2)cc1 |
96,575,034 | Cc1cccc(CN2CCCC[C@@H](NC3CSCCSC3)C2)n1 |
72,870,743 | O=C(NCCc1ccncc1)c1cccc(S(=O)(=O)N2CCNCC2)c1 |
71,081,804 | CC(O)C[C@@H](C)Oc1nc(N)nc2ccc(-c3ccc(F)cc3)nc12 |
18,347,251 | NN(c1ccccc1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] |
86,037,613 | CCOC(=O)Sc1ccc(C(=O)O)cc1 |
16,775,668 | Cc1ccc(N)cc1NC(=O)c1cnoc1C |
12,190,424 | COC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCN(C2CCCC2)CC1 |
91,920,725 | COc1ccc(CN2CC3(CCN(C(=O)c4ccc(C)cc4C)CC3)C2=O)cc1 |
125,686,314 | Cc1ccc(NC(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Cl |
95,316,908 | Clc1cncc(N2CCC[C@H]2c2nnc3n2CCCCC3)n1 |
129,550,163 | CN(C)S(=O)(=O)N1CC2(C[C@H](OCC3CCOCC3)CS2)C1 |
118,365,069 | O=C(Nc1cc2[nH]nc(OCC(F)F)c2cn1)NC(c1ccccc1)C1(O)CCCC1 |
28,358,786 | Cc1ccn2c(CN(C)C[C@H]3COCCO3)c(C(=O)N3CCCCCC3)nc2c1 |
71,655,480 | c1cc2c(cc1C1CCCCC1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2 |
160,161,800 | CC(C)(C)c1ccn(-c2cccc(C(C)(C)c3cccc(-n4ccc(C(C)(C)C)n4)n3)n2)n1.CC(C)(c1cccc(-n2ccc(-c3ccccc3)n2)n1)c1cccc(-n2ccc(-c3ccccc3)n2)n1.Cc1ccn(-c2cccc(C(C)(C)c3cccc(-n4ccc(C(F)(F)F)n4)n3)n2)n1.Cc1ccn(-c2cccc(C(C)(c3ccccc3)c3cccc(-n4ccc(C)n4)n3)n2)n1.[C-]#[N+]c1ccn(-c2cccc([N+](c3ccccc3)(c3ccccc3)c3cccc(-n4ccc(C#N)n4)n3)n2)n1... |
118,614,688 | C=C1/C=C\C=C/C/C(c2ccc3ccccc3c2)=c2/cccc/c2=C/1c1cccc(-c2nc(-c3ccccc3)cc(-c3cccc(-c4cccnc4)c3)n2)c1 |
170,718,321 | CC1=C(N)CCC1(F)F |
19,030,657 | CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C(=O)OCC |
137,104,184 | N=C=O.NC(=O)Nc1cc[nH]c(=O)n1 |
69,760,903 | CC#CCn1c(N2CCN(C(=O)O)CC2)nc2nc(Cl)n(C)c(=O)c21 |
140,298,821 | OCC(O)C(O)CNC1CCCC1 |
83,681,122 | COC(=O)c1sc(C=O)nc1C |
155,281,706 | CCC(C)c1cc(-c2ccc(OCC(=O)Nc3ccccc3C(=O)O)c(C(C)CC)c2)ccc1OCC(=O)Nc1ccccc1C(=O)O |
66,558,182 | O=C(NN1CCCCC1)c1ccc(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c(Cl)c1 |
145,405,519 | CCCCCC=CCC=CCCCCCCCC(N)CCCCC(C)C |
92,218,142 | CCOC(=O)c1c(NC(=O)C(=O)N/N=C\c2ccc(OCc3ccc(Cl)cc3)cc2)sc2c1CCCC2 |
87,264,664 | CCCCCC(CN(O)C=O)C(=O)NNc1ccc(-c2nnc(-c3ccccc3)o2)cn1 |
118,314,022 | c1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3cccc(-c4ccc5ccc6c(-c7cc8ccccc8c8ccccc78)ccc7ccc4c5c76)c3)n2)cc1 |
69,482,323 | CC(=O)NCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCO)c1=O |
162,750,772 | O=C(O)CCOC[C@@H]1CCCN(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)C1 |
139,886,477 | COc1ccc(-c2cn[nH]n2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 |
11,421,294 | OC1(C(CN2CCN(Cc3ccc4ccccc4c3)CC2)c2cccc(Cl)c2)CCCCC1 |
154,686,944 | CNCCNc1ncc2nc(-c3ccc(NS(=O)(=O)Cc4ccccc4)c(F)c3)cc(C(C)C)c2n1 |
139,762,974 | COC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1c1ccc(Cl)s1 |
163,754,026 | [H]/N=C(\C)COCC(=O)N(C)C |
54,040,924 | NCC12CC(C1)N(c1c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2 |
17,085,077 | Cc1cccc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c(Br)c3C)no2)c1 |
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