CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
159,320,735 | CCCc1cc(Oc2ccc(OC(=O)c3ccccc3)cc2)ccc1O.CCCc1cc(Oc2ccc(OC(=O)c3ccccc3)cc2)ccc1OCCc1cc2cc(CC(=O)OC)ccc2[nH]1.COC(=O)Cc1ccc2[nH]c(CCO)cc2c1 |
991,482 | O=c1c2ccccc2nc(CNC2CCCCC2)n1-c1ccc(F)cc1 |
129,268,599 | C1=Cc2c(c3ccccc3c3nc(-c4ccccc4)n(-c4cccc(-c5ccc(C6=CC(c7ccc(-c8ccccc8)cc7)NC(c7ccccc7)N6)cc5)c4)c23)NC1 |
125,656,757 | Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)ccc1N1C(=O)[C@@H]2[C@@H](C)C=CC[C@H]2C1=O |
42,257,670 | O=C(O)C1CCN(C(=O)[C@@H]2CCCO2)CC1 |
100,027,283 | COc1ccc(CNC(=O)COc2ccc(Br)c(C)c2)c(OC)c1OC |
141,145,395 | O=S(=O)(Cc1ccccc1)Nc1cccc(CCc2ccccc2)c1 |
8,502,526 | C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 |
68,181,609 | COCCN(C)C(=O)c1nn(-c2ccnc(N)n2)c2cc(C#CC(C)(O)c3ncccn3)ccc12 |
53,686,640 | C[C@@](Cc1ccc(O)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F |
60,615,695 | CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 |
127,037,881 | NS(=O)(=O)c1ccc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)cc1 |
161,551,126 | COC(CN(C)[C@@H]1c2ccccc2CC[C@H]1O)OC.COc1cc([C@H]2c3ccccc3CC[C@@H]2N(C)CC(OC)OC)ccc1Cl |
138,401,989 | COc1ccc(P(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.COc1ccc(P(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cl.Cl.[Hg] |
124,097,126 | c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(N4c5ccccc5-c5c(n(-c6ccccc6)c6c(-c7ccccc7)cccc56)-c5ccccc54)c3)c2)cc1 |
144,928,516 | COc1ccc(CC(=O)N/C(N)=C/C=C\N)cn1.COc1ccc(CC(=O)Nc2ccc(C3CCCCC3)nn2)cn1 |
129,063,510 | c1cc(-c2ccc3cc(-c4ccc5cc(-c6ccc7oc8ccccc8c7c6)ccc5c4)ccc3c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1 |
100,910,403 | COc1ncccc1N[C@@H]1CCN([C@@H](C)c2ccccc2)C1 |
137,528,564 | O=c1cc(C2CCNCC2)n2nc3c(c2n1)=CC(Br)C=C3 |
57,690,035 | Cc1cc(C(=O)NC2CCC(n3c(=O)c4cc(F)cnc4n(-c4cccc(-c5ccc(CN(C)C(C)(C)C)cc5)c4)c3=O)CC2)nn1C |
100,427,585 | Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1-c1ccc(Cl)cc1 |
155,083,235 | Nc1nc2c(ncn2C2OC3C[C@H]2O[P+](=O)OC[C@H]2OC(n4cnc5c(=O)[nH]cnc54)[C@H](O)[C@@H]2CPO3)c(=O)[nH]1 |
85,861,618 | CCOC(=O)C(C)[Si](CC)(CC)CC |
70,230,178 | O[C@@H](CCN1CCCC1)c1ccc(OCCOc2ccccc2F)cc1 |
170,054,631 | CCCC(=O)C1(c2cc(Cl)ccc2C)CCN(CCOc2ccc(S(C)(=O)=O)c(OC(F)F)c2)CC1 |
69,054,366 | CCC(C(=O)CCN(C(=O)C(Cl)Cl)c1ccnc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)N(C)C(=O)C1CC(O)CN1C(=O)O |
125,799,345 | COC(=O)COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc1I |
159,099,856 | c1ccc(-n2c3cc4c(cc3c3c5c(ccc32)c2ccncc2n2ccnc52)Cc2ccccc2-4)cc1.c1ccc(-n2c3ccc4c5ccncc5n5ccnc5c4c3c3ccc4c(c32)-c2ccccc2C4)cc1.c1ccc(-n2c3ccccc3c3c4c5cc6c(cc5n(-c5ccccc5)c4ccc32)c2ccncc2n2ccnc62)cc1.c1ccc(-n2c3ccccc3c3cc4c5cc6c(cc5n(-c5ccccc5)c4cc32)c2ccncc2n2ccnc62)cc1.c1ccc(-n2c3ccccc3c3ccc4c5c6c(ccc5n(-c5ccccc5)c4c32... |
68,203,067 | CC(C)(C)Oc1ccc(F)cc1C1(O)C(N)=Nc2ccc(Cl)cc21 |
22,733,549 | CCCCC(CN(O)C=O)C(=O)NC(C(=O)c1ccccn1)C(C)(C)C |
85,990,803 | c1ccc(SCCSCC2CO2)cc1 |
1,555,992 | CCOc1cc(/C=C2/SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)ccc1O |
3,125,428 | CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccc(Cl)cc1Cl |
94,024,449 | C[C@H](NC(=O)[C@@H]1CCCc2ccccc21)c1nnc2n1CCC2 |
16,315,093 | Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCOCC1 |
141,445,888 | CC(C)C[C@H](N)COc1ccc2c(c1Cl)OCc1cnc(NC(=O)O)cc1-2 |
43,515,971 | O=Cc1cc(Cl)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 |
167,282,911 | Nc1nc(NCc2ccc(I)cc2)c(Cl)nc1C(=O)NCCN1CCN(Cc2cscn2)CC1 |
18,722,176 | C/C=C/C=C/C(O)C#CC(=O)OC |
71,336,003 | C1[SiH]2[SiH2][SiH]12 |
129,323,613 | CC(C)c1ncc(S(=O)(=O)N2CCC[C@@H](n3ncc(N4CCC4)cc3=O)C2)[nH]1 |
100,245,111 | Cc1ccc(OCCNC(=O)CSCc2cccc(Cl)c2)c(C)c1 |
140,154,134 | C/C(=C\C[Al](C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)CCCC(C)CCCC(C)CCCC(C)C |
71,132,775 | CCCC1NCCCC1(Oc1ccc(C)s1)C(=O)N1CCN(C2=C(OC)CCC=C2)CC1 |
145,508,572 | CC(C)(O)O.OCC[C@@H]1CCCO1 |
169,173,237 | [N-]=[N+]=N[C@@H]1CC[C@@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)O[C@@H]1O[C@@H]1[C@@H](NC(=O)OCc2ccccc2)[C@H](O)[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]12 |
122,243,194 | COC1CCN(C2CN(C(=O)Cc3ccccc3Cl)C2)CC1 |
171,106,148 | C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CC6C(=O)NC(=O)C6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12 |
168,987,135 | COc1cc(-n2cccn2)c(-c2ccc3c(N)cnnc3c2)cc1B1O[C@H]2CCC[C@@]2(C(C)C)O1 |
164,849,966 | Cc1ccc2c(oc3c(-c4ccc5ccccc5c4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C |
158,666,629 | c1ccc(-c2nc(-c3ccccc3-c3cccc4oc5ccccc5c34)nc(-c3ccccc3-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2oc2c(-c4cc(-n5c6ccccc6c6ccccc65)nc(-n5c6ccccc6c6ccccc65)n4)cccc23)cc1 |
158,379,816 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)C4(c5ccccc5O6)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)C4(c5ccccc5S6)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5O6)c5ccccc5-n5c6ccccc6c6cccc4c65)c... |
73,857,183 | O=C1Nc2ccccc2C1=CN(F)c1ccccc1C(F)(F)F |
40,167,598 | CN(C)CCN(CCc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 |
155,673,823 | O=C(Oc1cccc2c1nnn2O)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 |
157,366,125 | CC(=O)NC1CCC(CCN2CCN(c3ccc4c(c3)CCC4)CC2)CC1 |
153,957,975 | CCCCOc1cccc(CCCCCC(=O)O)c1CCCCCC(=O)O |
88,241,681 | CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=Cc1ccc(S(=O)(=O)[O-])c(C=O)c1S(=O)(=O)[O-] |
1,938,045 | CCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]23)cc1 |
67,778,254 | OCCOC(CO)C1(O)C=CC(O)(C(CO)OCCO)C=C1 |
94,079,698 | CCOc1ccc(-n2ccn3c(C[C@@H](C)CC(=O)NCc4ccc(Cl)cc4)nnc3c2=O)cc1 |
66,558,189 | COc1ccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)cc1O |
88,072,791 | CCCCC(C)NC(CNCCC(C)CC)CNCC(C)CCC |
86,342,357 | O=C1CCc2cc(Oc3cccc(C(F)(F)F)c3)ccc2N1 |
19,782,302 | CC(/C=C/C(C)OOC(C)(C)C)OOC(C)(C)C |
57,399,496 | Cc1ccc(C(=O)Nc2cccc(-c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)c2)cc1 |
163,795,764 | C=C/C(C#Cc1ccc(N2C(=O)OC(COC)C2CC)nc1)=C\C=C/C |
125,832,972 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(C)cc1 |
23,042,578 | CCCC12COC(c3ccc(C#C[Si](C)(C)C)cc3)(OC1)OC2C#N |
11,278,436 | COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2 |
154,042,472 | CCOC(=C1NN=C2C(=O)Nc3cc(C(F)(F)F)c(N4CCOCC4)cc3N21)[P+](=O)[O-] |
69,022,327 | C=CCc1cccc2c1C(=O)N(CC)C2=O |
166,716,187 | CC1(C)N[C@@H]2CCC[C@@H]2C(=O)C2(N)CCCC[C@H]1C2 |
124,273,105 | CCc1cc(N2Cc3ccccc3C[C@H]2C)nc(NCCN(C)C)n1 |
12,347,802 | O=C(CCl)N1CCNC1=S |
44,818,807 | O=C(O)CCCN1CCC[C@@H]1COc1ccc(Cc2ccc(Cl)cc2)cc1 |
10,144,186 | NC(=O)Cc1cccc(OCCCN(Cc2cc3c(cc2Cl)OCO3)CC(c2ccccc2)c2ccccc2)c1 |
156,595,836 | COc1ccc(C[C@@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl |
143,786,265 | COC(=O)c1nc(NC(=O)CS)n[nH]1.COc1ccc(-c2nnc(NC(=O)CS)s2)cc1 |
100,484,925 | CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 |
129,122,248 | c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2ccc(-c3cccc(-n5c6ccccc6c6ccccc65)c3)cc2)nc2ccccc24)cc1 |
125,552,001 | CCOc1cc(COc2ccc(/C=N/O)cc2)ccc1OCc1ccccc1 |
73,330,761 | COc1ccc(/C=C/C(=O)Oc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)cc(=O)c3c2)cc1OC |
1,551,933 | CCC[C@@H](NC(=O)[C@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O |
146,540,190 | CP(=O)(c1ccccc1)c1cccc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4oc5ccccc5c4c3)n2)c1 |
86,748,123 | COC(=O)/C(=N\NC(N)=O)c1ccc(OCCOc2ccc3ccccc3c2)cc1 |
140,711,127 | CC1CCC(C2(O)CC2OC(=O)C(F)(F)F)NC1 |
129,321,444 | O[C@@H]1/C=C/CCCC[C@@H]2C[C@H]21 |
1,097,948 | COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)cc1OC |
67,386,318 | CC(N)c1cccc(C(=O)N2C[C@@H](c3ccc(Cl)cc3)C[C@H]2C(=O)N[C@@H]2CCc3ccccc32)c1 |
89,021,730 | COc1ccc(/C=C/c2cccc(/C=C/c3ccc(OC)c(OC)c3OC)[n+]2C)c(OC)c1OC |
1,765,297 | COc1c2c(cc3c1[C@H](C#CCOc1ccccc1C(N)=O)N(C)CC3)OCO2 |
20,022,200 | C[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 |
6,589,498 | Cc1ccc([C@H]2[C@@H]3C(=O)NC(=O)[C@H]3ON2c2ccccc2)cc1 |
58,272,145 | Cc1cc2c(Oc3ccc(N)cc3)ccnc2o1 |
13,164,373 | CC(C)(C)OC(=O)N(c1cccs1)C1CCCCC1=O |
21,345,161 | CCCCOC(=O)N1CC[C@H]1CO |
97,991,108 | CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(SCC(=O)Nc3ccccc3C(=O)OC)=C(C#N)[C@@H]2c2ccccc2)cc1 |
129,522,709 | Cc1cc(C)n([C@@H](CNC(=O)c2snnc2C)c2cccs2)n1 |
164,028,171 | CC(C)(CN)CNCCNCCNCCNCCNCC(C)(C)CN |
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