CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
99,790,956 | COc1ccc(CCC(=O)N2CCN3CCC2CC3)c(OC)c1OC |
156,570,399 | COC(=O)c1ccc(C2CC(C(=O)Nc3ccc(F)c(Cl)c3)N(C)[S+]([O-])N2)s1 |
129,127,217 | O=C(NCCN1CCN[C@H](C(=O)O)C1)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12 |
142,668,028 | CC1(Br)C=CC=C(CN2C(=O)CCC2=O)C1 |
155,192,775 | O=C(CSCc1ccccc1)c1ccc(-c2noc(C(F)(F)Cl)n2)cc1 |
44,431,147 | O=[N+]([O-])c1cc2cc(C3(O)CCSC3)[nH]c2cc1C(F)(F)F |
432,799 | c1ccc2c(c1)CCc1ccccc1C2NC1=NCCSC1 |
11,871,808 | O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl |
168,807,781 | c1ccc(-n2c3ccccc3c3cccc(-n4c5ccccc5c5cccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7cccc8c7oc7ccccc78)n6)c54)c32)cc1 |
166,040,801 | O=C(NC1CCCCC1)C(c1cnnc2ccccc12)N(C(=O)[C@H]1C[C@@H](O)CN1)c1ccc(S(F)(F)(F)(F)F)cc1 |
59,854,875 | NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(C(=S)NCC1CCCO1)C3 |
117,958,868 | COC(=O)[C@@H](C)CCCCNC(=O)[C@@H](C)CCCCNC(=O)[C@@H](C)CCCCNC(=O)OC(C)(C)C |
92,739,029 | CCCCOc1ccccc1-c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCC1)N(CC)C2=O |
71,837,535 | CCc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)N(C)C)c(C)o3)CC2)cc1 |
170,127,739 | CCC(C)CCCN1CCN(C(=O)C(C)CC(C)C(C)C(=O)NN)CC1 |
89,084,125 | CCc1ccnc(/C=N\I)c1C |
17,128,673 | O=C(OC1CCCCC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 |
16,108,992 | CNc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C4CCCCC4)ccc3OC)ccc2C)ccn1 |
10,488,743 | OCc1cccc(CCc2ccccc2)c1 |
170,106,657 | CC(C)=C/C=N\S |
280,808 | NC(=O)NN=Cc1c(Cl)cccc1Cl |
167,204,556 | CC(=O)N1CCC2(CCC2N2CC(Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)CC1 |
70,602,282 | C=C1C=CC(O)=C(C(C)C)C1CCl |
68,446,995 | NC1=NC2(c3cc(NC(=O)c4ccc(OCF)cn4)ccc3F)CCCC2CS1 |
146,378,222 | CCCC(C)(C)c1cc(Cl)cs1 |
145,749,394 | Cc1cc(-n2ncc(C(=O)c3cc4cc(OC5CCC(N(C)C)CC5)c(N5C(=O)NC(C)(C)C5=O)cc4[nH]3)c2N)ccc1Oc1ccccc1F |
166,134,494 | C1=CC2(C3=Cc4ccccc4C3=C1)C1=Cc3ccccc3C1=CC=C2N(c1c2c(cc(-c3ccccc3)c1-c1ccccc1)-c1ccccc1C2)c1cccc2ccccc12 |
21,485,022 | S=C(NNC1=NC=Cc2cccc(Cl)c2C1)Nc1ccccc1 |
67,093,314 | CN(C1=NC(=O)C(C)(c2ccncc2)S1)C1CCCCC1 |
46,200,393 | CC(C)(CC[N+](C)(C)CCC(F)(F)F)NCl |
57,541,417 | Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.[V] |
9,541,102 | CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C |
122,628,950 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)nc8c7c7ccccc7n8-c7ccccc7)c6)c5)c4)c3)n2)cc1 |
46,384,418 | Cc1ccc(NC(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CC3)cc1 |
87,882,281 | CC(=O)OCCS(=O)(=O)c1ccc2sc(N)nc2c1 |
136,105,735 | Cc1csc(-c2[nH]c(CCC(=O)NCCN3CCCC3)nc2-c2ccc3ncsc3c2)n1 |
43,164,074 | CCOCCCNC(=O)NN |
53,748,021 | NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc(NC(=O)C(F)(F)F)cc1 |
59,768,108 | CC(C)n1c(/C=C/[C@@H]2C[C@H](CC(=O)OCC[Si](C)(C)C)OC(C(C)(C)C)(C(C)(C)C)O2)c(-c2ccc(F)cc2)c2cc(OCP(=O)(O)Oc3ccccc3)ccc21 |
41,167,312 | COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1 |
165,048,053 | CC.CCC(C)CC(CC1CCC(C)(CCCC#N)c2ccccc21)c1ccccc1 |
34,552,050 | O=C1S/C(=C/c2cccnc2)C(=O)N1c1ccc(O)cc1 |
5,951,585 | CCc1ccc(NC(=O)CCC(=O)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1 |
92,300,265 | COc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccccn2)cc1OC |
161,741,768 | CC(=O)c1ccc(O)c(Cl)c1N.CCc1coc(Cl)n1.COCCBr.COCCOc1ccc(C(C)=O)c(CC(=O)c2coc(Cl)n2)c1Cl.COCCOc1ccc(C(C)=O)c(N)c1Cl.COCCOc1ccc2c(O)cc(-c3coc(NC4CC4)n3)nc2c1Cl.O=C=O.O=COc1coc(Cl)n1.O=P(Cl)(Cl)Cl |
144,832,304 | C=CC(=O)N1CCCC2=C1C=CCC2C |
70,541,418 | CC(C=CC(=O)O)Oc1ccc(Nc2ccccc2)cc1 |
11,386,663 | CCCC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1 |
155,264,847 | C=C(CCNC(=O)COc1ccc2c(c1)OC(F)(F)O2)NC(=O)c1cnc(-c2ccccc2)o1 |
153,754,003 | c1ccc2c(c1)oc1ccc3ncoc3c12 |
142,998,129 | [H][O+]=S(=O)(c1c(Cl)cccc1Cl)N1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1 |
11,665,846 | CC[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC |
17,314,401 | Cc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)c1cc2ccccc2o1 |
99,952,541 | CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 |
143,842,630 | [H]/N=C1\CC2N=C(OCC)C=C(C)C2=NN1CC(=O)c1cc(OCCCO)c(OC)c(C(C)(C)C)c1 |
136,643,066 | CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)nc23)CC1 |
88,189,392 | C=C/C=C1C(=C/N)\Oc2ccc(-c3cncc(F)c3)cc2C\12N=C(N)N(C)C2=O |
96,385,244 | CCc1nnc(N2CCC[C@]3(CCC(=O)N(CCO)C3)C2)s1 |
89,189,464 | CC(C)(NCCCOCCOCCOCCCN)C(=O)C(N)CCCN=C(N)N |
17,956,338 | CCCCCCC(CC)C(=O)C(N)=O |
125,675,365 | COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)cc2)c1 |
161,510,590 | N#Cc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2C#N)c1.N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(C#N)c1-c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C#N)c1.[C-]#[N+]c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc([N+]#[C-])c(-n2c3ccccc3c3cc(C#N)ccc32)c1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(C#N)c1-c1... |
9,118,745 | O=C(Nc1nc2ccc(F)cc2s1)N1CC[C@@H]2CCCC[C@@H]2C1 |
124,273,224 | OCCNc1nc(NCCC2CCNCC2)cc(-c2ccncc2)n1 |
9,928,483 | C[C@@H](OC1CCCCO1)C(O)(Cn1cncn1)c1cc(F)ccc1F |
18,928,222 | CN(C)c1ccc(C2CC3(C)C(CCC3(O)C#Cc3ccc(S(C)(=O)=O)cc3)C3CCC4=CC(=O)CCC4=C23)cc1 |
117,684,618 | Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N(C)CC4CCCCC4)c(F)c3)CC2)nc1 |
139,428,394 | CSOCCCC1CCC(C)(C)N1C(=O)OC(C)(C)C |
155,167,038 | O=C(O)c1ccc(-n2cc(-c3ccccc3OCc3ccccc3)nc2-c2ccccc2OCc2ccccc2)cc1C(F)(F)F |
138,577,135 | O=C(O)C1(C2CCC(c3ccnc4ccncc34)CC2)CC1 |
92,251,398 | C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1c2cccn2CC(=O)N1c1ccc(Cl)cc1 |
163,812,298 | CN[N+](C)(NC)c1ccc([N+](C)(NC)NC)cc1 |
98,394,235 | CCCCCCCCC[C@@H](CCCC)c1ccc(C(C)=O)cc1 |
134,200,769 | C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCCCC3)cc2)ccc1OCCO |
71,510,730 | O=C(CCCCN1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO |
3,974,075 | O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 |
122,599,749 | CC(C)C(C(=O)O)N(C)C(=O)O |
146,444,246 | CCOC(=O)c1[nH]c2c(-c3c(/C=C\CCCCO)nn(C)c3C)cccc2c1CCCOc1cccc2ccccc12 |
22,492,798 | CCCCCCCCCC(F)[Si](Cl)(Cl)Cl |
86,658,940 | CN(C(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C(F)(F)F)CC2)n1)[C@@H]1CCCc2ccccc21 |
54,337,545 | CC(O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(F)cc1 |
10,163,276 | Cc1cc(COc2ccc(C(=O)NC3CN(C(C)C)CC34NC(=O)NC4=O)cc2)c2ccccc2n1 |
87,731,654 | Brc1cc(C(Br)(Br)c2ccccc2)c(Br)c(Br)c1Br |
161,139,934 | Cc1c(C(=O)c2ccccc2)cccc1C(Cl)Cl |
156,764,293 | CC(C)(C)c1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1 |
144,064,807 | C=C/N=C(\C=C\CC(C=C)C1(N)CCC1)C(=C\N/C(=C\C)C1C(OC)=CC=CC1C)/C/C=C\C.C=CC.CC |
140,720,529 | C[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O |
129,225,263 | O=C(CC(C(=O)O)c1c[nH]c2cc(C3CCCCC3)ccc12)c1ccc(F)cc1F |
68,078,927 | CC(C)(C)CCCCC(C(=O)N1CCS(=O)(=O)CC1)C(C)(C)C |
68,982,928 | CCCC(CCC)(Cc1ccccc1)O[Si] |
68,693,060 | CC(Oc1ccc2c(C3CCNCC3)ncnc2c1)C1CCNCC1 |
51,671,291 | C[C@H]1[C@@H](NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)CCC[C@@H]1C |
159,644,343 | CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc8sc9ccccc9c8c7)ccc65)cc4)nc4ccccc34)cc21.Cc1cc(C)cc(-c2nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)cc3)nc3ccccc23)c1.Cc1cc(C)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5nc(-c6ccccc6)c6ccccc6n5)cc4)ccc32)c1.Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc... |
44,580,044 | CN1CCC2(CCN(C(=O)CCNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)C1 |
160,288,223 | CSF.O=C1Cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2O1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CC1CCCCO1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1C[C@@H]1CCCCO1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1C[C@H]1CCCCO1.OCC1CCCCO1 |
167,039,916 | Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCNS(=O)(=O)C(C)C)OCC2 |
140,675,941 | c1ccc(C(c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(C(c6ccccc6)c6cccc7c6[se]c6ccccc67)cc5)cc4)cc3)cc2)c2cccc3c2[se]c2ccccc23)cc1 |
2,833,511 | O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)N2CCCCC2)c1 |
154,442,055 | CNC(=O)c1ccc(C=CC(=O)NC/C=C/c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1 |
168,942,459 | COCC1Cc2c(CO)cc(F)c(C#N)c2O1 |
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