CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
163,697,332 | Cc1ccc(C(F)(F)F)cc1CN(CO)C(=O)[C@@]1(C(C)C)CCC(N2CC[C@H](c3cccc(C(=O)O)c3)[C@@H](C)C2)C1 |
139,840,558 | NC(=O)N(O)CC1CCc2sc(Cc3ncc[nH]3)cc2C1 |
88,886,548 | [C-]#[N+]/C(C(=O)OCCc1ccc(NC(=O)C(CC)CCCC)cc1)=C(\C)O |
163,463,834 | [B]C1(C)C=Cc2c(c3ccccc3n2-c2cccc(-c3ccccc3)c2)C1 |
146,176,482 | Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2c1CSC2 |
122,491,119 | CCOC(=O)N(C)c1cn(-c2cncnc2)nc1C |
134,432,104 | c1ccc(-c2nc(-c3cccc(-n4c5cc(-c6ccc7c(c6)N(c6ccccc6)c6ccccc6S7)ccc5c5c6ccccc6ccc54)c3)nc3c2ccc2ccccc23)cc1 |
167,177,676 | c1ccc(-c2nc(-c3ccccc3-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5c(-c6ccc(-c7cccc8c7Oc7ccccc7C87c8ccccc8-c8ccccc87)c(-c7nc(-c8ccccc8)c8ccccc8n7)c6)cccc54)cc3)nc3ccccc23)cc1 |
118,790,161 | CN(C)C1=NC2(CCN(C(=O)Cc3cccnc3)CC2)C(=O)N1 |
57,661,983 | O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC1)O2 |
161,332,020 | CC1=NCC(C)=C1c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3(F)F)nc12.Cc1ccc2cccc(-c3cc(-c4c(C)noc4C)cc4[nH]c(C)nc34)c2c1.Cc1nc2c(-c3c(C)cnn3C)cc(-c3c(C)noc3C)cc2[nH]1.Cc1nc2c(-c3cccc4c3CCC(=O)N4)cc(-c3c(C)noc3C)cc2[nH]1 |
137,056,608 | CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cccs6)c5[nH]4)c3c2F)c1 |
126,244,091 | CCc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1 |
69,005,589 | COC1OC(CO)C(OC(=O)c2ccccc2)C1(C)F |
139,676,054 | CCOC(=O)[C@@](N)(C[C@H](Cc1ccc(C(C)(C)C)c(OCCCOC)c1)C(C)CC)C(=O)OC(C)(C)C |
69,439,233 | CSc1nccc(C#CCC(C)C)n1 |
160,108,696 | C.CC(=O)CCC1CN(C(C)C)CCO1.CC(C(=O)O)C1COCCN1C(C)C.CC(C)N1CCCC1C.CC(C)N1CCCCC1C.CC(C)N1CCOC(CCCO)C1.CC(C)N1CCOCC1C(C)(C)C(=O)O.CC(C)N1CCOCC1C(C)(C)CC(=O)O.CC(C)N1CCO[C@H](C(C)(C)O)C1.CC(C)N1CCO[C@H](CO)C1.CC(C)NC(=O)C1COCCN1C(C)C.CC(C)OC(=O)C1COCCN1C(C)C.CC(CC1COCCN1C(C)C)C(=O)O.CCC(=O)CCC1CN(C(C)C)CCO1.CNC(=O)C1COCCN1C... |
137,112,993 | c1cc(-c2ccsc2)c2cc(-c3n[nH]c4cnc(-c5cnccn5)cc34)[nH]c2c1 |
146,298,202 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COC(F)(F)F)nc2)cc1 |
59,651,994 | CC(C)n1nc(-c2ccc(OCCCCl)cc2)c2sccc2c1=O |
58,159,727 | C[O+]1CC=C(c2ccc(-c3ccccc3)cc2)[B-]1(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 |
145,164,618 | C=C(C)CC[C@@H](CNC(=O)c1ccc(OC)cc1)NC=O.CCc1cc(O)ccc1O |
142,128,746 | N#Cc1c(C2CCCNC2)cc(-c2c(N)cccc2OCc2cccc(F)c2)nc1N |
158,949,913 | Cc1cc2cc(N(C)c3ccnc(CCc4ccc5c(c4)C=CC5)n3)ccc2n1C |
124,087,129 | CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCCN1C)C(=O)N(CC)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)cs1)C(C)C |
25,456,735 | CC(C)=CCN1CCNC(=O)[C@@H]1CC(=O)N(C)C1CC(C)(C)NC(C)(C)C1 |
88,615,823 | BrC1=S(c2ccccc2)N(c2ccccc2)C(Cn2ccnc2)=C1 |
96,450,879 | CN1CCC[C@@H](N2CCN(c3ccc(F)cc3C#N)CC2)C1 |
168,101,762 | CN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(O)c(Cl)c(CCC#N)cc3c2n1C1C2CC1N(C(=O)OC(C)(C)C)C2 |
10,799,110 | Cn1c(=O)ccc2cnc([S+](C)[O-])nc21 |
137,188,045 | CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C)cc1 |
5,202,620 | C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 |
118,498,852 | COc1ccccc1-c1c(F)cccc1Br |
21,472,093 | CC(C)N1C=CC(=O)N(C(C)C)c2ccccc21 |
143,415,756 | O=C(CCS)N(c1ccccn1)c1ccccn1 |
168,730,033 | CC(C)(C)OC(=O)CCCCCCOc1cc(CCl)cc(CCl)c1 |
140,073,070 | COc1ccccc1C=C1C(=O)C(Cl)CCC1C1CCCC1 |
67,793,226 | O=C1c2ccccc2C2(c3cccc4c3CCC4)OCCCN12 |
145,373,906 | C=C/C=C(\C=C/C)N(c1ccccc1)c1cc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc(N(c2ccccc2)c2cccc3ccccc23)c1 |
19,091,292 | NC(=O)NS(=O)(=O)c1cncnc1 |
141,760,544 | CCC(c1nc2ncc(Cl)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1 |
156,958,954 | CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
118,402,024 | CC(=O)Nc1cc(CI)c2c(c1)nc(NC(=O)c1ccnc(C)c1)n2C1CCCCNC1 |
126,494,753 | CCc1cc(F)ccc1Oc1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1 |
58,046,879 | N#Cc1cccc(CC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1 |
142,884,466 | CC1CCCCC1CNC(=O)n1nnc2ccccc21 |
5,144,610 | CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(C(C)C)cc1 |
71,036,443 | COc1cc(C(=O)C2=CC=C/C2=C(/NCc2ccccn2)c2cc(OC)c(OC)c(OC)c2)cc(C)c1C |
135,270,383 | CON(c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNCCF)cc4F)no3)n2)cc1)C(C)CCF |
169,286,844 | CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(Cl)cc(-n2cc(N(c3cccc(Cl)c3)c3ccc4c(c3)C(C)(C)CCC4(C)C)c3ccccc32)c1 |
124,907,789 | CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc(C)cc3)=C2c2ccc(C)cc2)c1 |
67,724,518 | CC(=O)CCc1ccccc1OCCOc1ccc(C(=O)C(C)(C)O)cc1 |
135,205,306 | CNC(=O)Nc1ccc2c(c1CC(=O)N(Cc1ccccc1)C(C1CC1)C(F)(F)F)CC[C@@]21OC(=O)NC1=O |
66,697,719 | Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@H]3CCCN3)cc(-c3cnn(C)c3)c2)n1 |
142,312,379 | O=c1ccn(C2OC(COP(O)OP(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccccc2)c(C(F)(F)F)cn1 |
88,074,381 | O=c1c2ccccc2nc(Cc2cccc(Br)c2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 |
20,798,395 | c1cc(-c2cccc3ccccc23)cc(N(c2cccc(-c3cccc4ccccc34)c2)c2cccc(-c3cccc4ccccc34)c2)c1 |
69,184,348 | CN1C(=O)CCC(OC(=O)NC(C)(C)C)C1=O |
142,477,752 | Clc1nc(NC2CCCCC2)c2ncccc2n1 |
162,478,457 | CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(Oc3ccc4nccc(Cl)c4c3)CC21 |
118,183,708 | C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)C[C@H]1CC[C@@H]2O[C@@H](CCCOP)C[C@]2(CO)O1 |
138,622,872 | C=CC(=O)Nc1csc(NC(=O)CC)n1 |
92,519,516 | CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)CCc2ccccc2)cc1C |
25,267,705 | CC(C)(CC1Cc2ccccc2C1)NCC(O)c1nc2ccccc2s1 |
170,978,233 | CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N3CCC(Oc4cccc(C5CCC(=O)NC5=O)c4)CC3)cc2)C1 |
68,013,627 | CCc1ccccc1-c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)c(OC)c2)cc1 |
110,101,126 | Cc1cc(-c2ccn[nH]2)nc(CC2CCN(C(=O)C(C)(C)C)CC2)n1 |
161,152,480 | CC(C)(C)c1ccc2nccn2n1.CC(C)(C)c1ccc2nccn2n1.CC(C)(C)c1ccn2cccc2n1.CC(C)(C)c1ccn2ccnc2n1.CC(C)(C)c1cnc2cccn2c1.CC(C)(C)c1cnc2cccn2n1.CC(C)(C)c1cnc2nccn2c1.CC(C)(C)c1cnn2cccc2n1.CC(C)(C)c1cnn2ccnc2c1 |
121,361,316 | Cc1ccc(N(c2cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc(N(c3ccc(C)cc3C)c3ccc(C)cc3C)c2)c2ccc(C)cc2C)c(C)c1 |
57,948,497 | Cn1nccc1-c1ncc(CC(=O)N[C@H](CCO)c2ccc(OCC(F)(F)F)cn2)cc1F |
157,511,419 | C#CC(C)[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O.C#CC(C)[C@]1(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN3CC[C@@H]2C3)[C@@]2(C)C3C(OC)CCC3(CC[C@H]2C)[C@@H](C)C1=O |
71,379,213 | Cc1cccc(C)c1C(COC[SiH3])c1c(C)cccc1C |
163,978,179 | CCOCCC1(NI)CCC(O)C1 |
144,504,250 | C=Cc1ccc(C(=C)CCC)cc1.CC.CC(=O)c1cccc(F)c1 |
130,319,625 | Cc1[nH]c2ccccc2c1C[C@H]1C(=O)NCc2c(-c3cccnc3)ccc(Cl)c2Sc2ncccc2CN[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N1C |
135,258,051 | C=C(C#N)C(=O)N(C)CCOC[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)[C@@H](C)O)C(=O)NCc1ccc(C)cc1F |
100,169,340 | CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC)c(Br)c1 |
170,705,356 | CC(CCO)CCOc1cccc(CC(=O)O)c1 |
2,264,498 | COc1ccc(-c2ccc(/C=C3\SC(=S)NC3=O)o2)cc1[N+](=O)[O-] |
98,346,769 | COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(F)cc1 |
156,980,349 | CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@@H](O)CCCC(=O)O |
998,706 | Cc1nn(CCC(=O)NNC(=S)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-] |
43,864,186 | COCc1nn2c(C)c(C(=O)Nc3cc(Cl)ccc3OC)nnc2c1-c1ccc(Br)cc1 |
9,351,683 | COc1ccc(N2C[C@H](C(=O)Nc3nncs3)CC2=O)c(OC)c1 |
167,293,903 | CNCC1CC(CC(C)C)N1 |
170,088,822 | CC(=O)NC1CCN(c2cccc(Br)c2F)CC1 |
125,796,322 | CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 |
124,343,859 | Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cc3C[C@@H]2C)cc1 |
92,704,504 | Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 |
125,455,598 | O=Cc1cc(-c2[nH]ncc2C(F)(F)F)cs1 |
162,257,920 | C=CC1(C(=O)O)CCOC(C)(C)C1.C=CC1(C(=O)OCC)CCOC(C)(C)C1 |
66,991,045 | CC(C)(C)CC(=O)Nc1nc2ccc(C(F)(F)F)cn2c1C1CC1 |
112,698,760 | CCCCCCCC(=O)c1cc(OC)cc(OC)c1 |
154,336,888 | NCCCNc1cccc2c1C(=O)c1c(O)ccc(O)c1C2=O |
155,391,364 | FC(F)(F)c1cnc2nc(C3(c4ccc5c(c4)CCCN5c4ccncn4)CCC3)[nH]c2c1 |
143,383,018 | CCC(C)C(NC(C)=O)C(=O)NC(CCCC1CCCCC1)C[C@H](O)C(Cc1ccccc1)NC(=O)C1CCOCC1 |
1,358,718 | COc1ccc(CCNC(=O)c2cc(Cl)ccc2Cl)cc1OC |
169,779,008 | O=C(O)N1CC[C@@H](Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)[C@@H](F)C1 |
129,440,055 | C[C@@H]1CC/C(=C/C=C\c2ccccc2[N+](=O)[O-])C(=O)/C1=C/C=C/c1ccccc1[N+](=O)[O-] |
39,339,280 | COc1cccc(-c2ccnc3nncn23)c1 |
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