CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
143,541,820 | CC.CC.CC.CCc1ccc(-c2ccc(SC)cc2)cc1Cl |
157,173,583 | C.CN(C)c1nc(NC2CCC(CNCc3cc(OC(F)(F)F)ccc3O)CC2)nc2ccccc12 |
156,261,455 | Nc1ncnc2c1ncn2C1OC2COP(=O)(S)O[C@H]3C(n4cc(F)c5c(=O)[nH]cnc54)OC(COP(O)(=S)O[C@H]2[C@H]1O)[C@H]3O |
126,684,349 | CN(C)[P+]1(N(C)C)On2nnc3cccc(c32)N1C |
164,133,202 | COc1nccc2nc(C3C=CC(CN4CCC(C5N=C(C6=NCCC=C6)NN5)CC4)=CC3)c(-c3ccccc3)cc12 |
159,721,516 | CC(=O)CO.CC1(CO)COC(C)(CO)CO1.CC1(COC#CCN2CCOCC2)COC(C)(COC#CCN2CCOCC2)CO1 |
2,153,766 | CCOc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)cc1OCC |
158,290,721 | Cc1nn(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)C3CCCCC3)cc12.O=C=O |
134,260,507 | COC(=O)c1ncc(C#Cc2c(F)ccc(NSc3cc(Cl)ccc3Cl)c2F)cn1 |
19,930,822 | CC(=O)SCC1CCCCCCCOCC(C(=O)O)NC1=O |
88,732,120 | CC(=O)N[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C=O |
42,535,088 | CCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccncc1 |
16,034,473 | CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(Br)cc3)cc12 |
163,686,011 | Clc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccc(N(c4ccccc4)c4ccccc4)cc23)cc2c1oc1ccccc12.Clc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccc(N(c4ccccc4)c4ccccc4)cc23)cc2oc3ccccc3c12.Clc1cc2oc3ccccc3c2cc1N(c1ccccc1)c1ccc2c(c1)sc1ccc(N(c3ccccc3)c3ccccc3)cc12.Clc1ccc(N(c2ccccc2)c2ccc3c(c2)sc2ccc(N(c4ccccc4)c4ccccc4)cc23)c2oc3ccccc3c12 |
2,832,501 | O=C(O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1 |
145,609,093 | c1ccc(-c2ccccc2-c2ccc(-c3cccc4ccccc34)cc2-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1 |
148,069,140 | [C-]#[N+]c1cccc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCCO4)[C@@H](C)C3)c2C)c1 |
155,733,984 | CC.CC1(C)CCC12CCCC2 |
169,903,758 | OC(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1C[C@H]1F |
143,960,906 | CC.CC(C)(C)OC=O.CN1CCC2NC[C@H](c3c[nH]c4cc(F)ccc34)C21 |
88,188,481 | COC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(C)=S)OC3=O)cc2F)CC1 |
146,203,845 | CCC1(CC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc3c(cc12)OC(C)(C)S3 |
71,459,120 | Cc1cn([C@@H]2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O |
156,874,062 | C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1 |
160,141,659 | CC(C)(C)OCCCC#Cc1ccc(OC2CC(OC(C)(C)C)C2)cn1.CC(C)(C)OCCCCCOCCCCCN1CC(OC(C)(C)C)C1.CC(C)(C)OCCCCCOCCCCCOC1CN(C(C)(C)C)C1.CC(C)(C)OCCCCCOCCCCCOC1CN(OC(C)(C)C)C1.CC(C)(C)OCCCCCOCCOC(CC1CCN(C(C)(C)C)CC1)C(F)(F)F |
75,384,934 | O=C(NCc1ncc[nH]1)Nc1cccc2cccnc12 |
156,191,473 | N#Cc1ccc(N2CC3(CCN(c4ccc(C(=O)N5CCC(N6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)cc4)CC3)CC2=O)cc1Cl |
45,816,080 | COc1ccc(C(C)NC(=O)Cn2ccc(=O)n(C)c2=O)cc1F |
57,569,341 | O=C(O)c1cc(-c2cc(F)nc(F)c2)ncn1 |
17,101,912 | COc1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1Cl |
142,255,933 | CC.Cc1ccc(-c2cccc(F)c2)nc1 |
164,850,504 | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2Cc1cc(-c2cc(F)c(F)cc2F)ncc1N1CCCC(N)(C(O)C(F)F)C1 |
49,856,095 | Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(C(C)C)cc3)C2c2ccc(Cn3ccnc3)cc2)nn1 |
129,498,382 | CN1C(=O)[C@H]2CN(CCN=[N+]=[N-])C[C@@H]2C1=O |
124,221,591 | O=C1N=NC(c2ccc(NC(=O)N3Cc4ccc(CN5CC[C@H](F)C5)cc4C3)cc2)=C2C=CC=CC12 |
27,524,864 | CCc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(C(=O)OC)c1-c1ccccc1 |
18,313,715 | CC.CN1CCCC1=O |
18,566,138 | Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)c1ccc([N+](=O)[O-])cc1 |
89,785,216 | Cc1nc2ccccn2c1-c1ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc1CC[Si](C(C)C)(C(C)C)C(C)C |
134,189,537 | [H]/N=C/c1c(OC(=O)c2ccc3cc(OCCCCCCOC(=O)C=C)ccc3c2)ccc(CCC(=O)Oc2ccc(/C=C/c3ccc(F)c(F)c3)cc2)c1F |
144,220,597 | CC.CC1CCC(NC(C)CC#N)C1 |
131,990,590 | CN1C(=O)C(O)(C(N)=O)c2cc(Br)ccc21 |
162,506,088 | COc1cc(C=O)ccc1C(=O)NCc1nnc(-c2cccs2)o1 |
67,562,032 | COC(=O)[C@]1(c2cccc(Oc3cccc(C)c3)c2)C[C@H]1C |
165,128,941 | NC(=O)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1Cc1ccccc1F |
140,115,427 | CN(C(=O)N1CCC(N2CCN(C(=O)c3cc(-c4ccccc4)nc(-c4ccccc4)c3)CC2)CC1)c1ccccc1 |
16,068,511 | Cc1cccn(-c2ccc3nc(C4CC(N5CCC[C@@H]5C)C4)sc3c2)c1=O |
19,879,521 | CSc1ccc(C(=O)C(C)(C)NCCCCCCNC(C)(C)C(=O)c2ccc(SC)cc2)cc1 |
11,152,389 | NCCn1c(=O)n(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21 |
119,062,709 | Cc1ccc2cc(C(=O)N3CCN(c4ncc[nH]c4=O)CC3)n(C)c2c1 |
153,876,226 | CCCCc1ccc(CCS(=O)(=O)NCCc2ccc(CC(=O)O)cc2)cc1 |
15,952,453 | O=C1CC(c2ccccc2)CN1Cc1cnc2ccccn12 |
126,571,911 | O=C(Nc1cccc(-c2cnn3c(-c4ccccc4)cnc3n2)c1)N1CCCC1.O=C(Nc1cccc(-c2cnn3c(N4CCOCC4)cnc3n2)c1)N1CCCC1 |
154,280,438 | CC(c1nc2ccc(Cl)cc2[nH]1)c1cc(C(=O)N2CCc3sccc3C2)ccc1C(N)=O |
485,908 | O=C1Nc2ccc(Cl)cc2C(C#Cc2ccccn2)(C(F)(F)F)O1 |
125,089,527 | CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 |
145,237,603 | CC(=O)Nc1nc(-c2cccc(NSc3cccc(C#CCO)c3)c2)cs1 |
25,063,048 | CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(-c3cnccn3)nnc12 |
44,217,908 | CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(C#N)cc2F)c2ccccc12)C(=O)NCCCO |
3,169,723 | COCCCNC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 |
58,715,022 | CN(C[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(C)(C)C)[C@H]1CCN(Cc2ccccc2)C1 |
75,520,895 | O=C(NCCCNc1cccc(F)c1)c1cnn2c1CCCC2 |
99,574,004 | CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
126,317,031 | COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1C |
135,454,205 | O=C(O)C/N=C/c1c(O)c2ccccc2oc1=O |
169,567,493 | CCCCCCC(CCCC)c1scnc1C(=O)O |
87,799,031 | CC1CCN(c2cc[nH]c(=S)c2C#N)CC1 |
147,546,956 | c1ccc(-c2ccc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5oc6cc7ccccc7cc6c45)n3)cc2)cc1 |
167,113,078 | CCc1cc2c(cc1OCC1CC1)CCN[C@@H]2CC[C@@H](C)CC(C)C |
98,628,328 | Cc1cccc(CN(C[C@@H](O)COCc2ccccc2)C[C@@H]2CCCO2)c1 |
118,306,198 | CC(C)C1COC(=O)N1C(=O)C(CC1(F)CCC1)C(CCC(F)(F)F)C(=O)O |
143,033,403 | Cc1cc(-c2cc(Nc3cccc(Oc4ccnc(C(N)=O)c4)c3)nc(N)n2)ccc1Cl |
92,675,608 | CCOc1ccccc1CNC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O |
170,044,542 | c1cc2c3c(cccc3c1)-c1cc(-c3ccc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)cc3)ccc1O2 |
95,614,241 | CCOCc1ccccc1NC(=O)N[C@H]1CCN(c2ccccc2)C1 |
135,265,933 | C=C(S/C=C(\C)C(=O)N1CCCC1)C(C)=O |
66,875,292 | CC1CCCC(C)(n2ccnc2)C1 |
69,359,332 | CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCCOCc2ccccc2)cc(N2CCCC2=O)c1 |
41,244,239 | C=CCN(CC=C)C(=O)[C@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C |
92,833,249 | COc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@@H]2[C@@H]3c2ccccc2)cc1 |
130,307,534 | C=CNc1nccc(C(C)C)c1C |
1,284,250 | Cc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(N)=O)c1C |
97,120,172 | C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)Cn1ncnn1)CCN2C |
154,289,040 | O=C1CC2=C(c3ccc(Cl)cc3N1)N(Nc1ccc(S(=O)(=O)NCc3ccccc3)cc1)CN=C2 |
138,728,252 | CC[C@@H](N)C(N)CN |
54,269,911 | CCCCC1=CCC2c3ccc4cc(O)ccc4c3CC[C@]12C |
45,953,121 | COc1ccc(-n2c(SCc3ccc(F)c(F)c3)nnc2-c2cc(OC)cc(OC)c2)cc1 |
21,736,819 | CCC(C)c1ccccc1-c1c(N)ccc(-c2ccc(N)cc2)c1-c1ccccc1C(C)CC |
16,722,198 | NC1=NN(c2ccccc2F)C(c2ccc(Cl)cc2)C1 |
18,682,607 | CC(C)N1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C1Cc1ccc(Br)cc1 |
69,417,810 | COC(=O)CO[C@H](C(CCF)CCC(O)Cc1ccccc1)N1CCCCC1=O |
98,609,091 | O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(Cc1ccccc1Cl)[C@@H]3C(=O)NC1CCCCC1 |
16,646,668 | O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1 |
163,875,297 | CCCCCC1CCC(OC(=O)CCCCC/C=C/CCCO)CC1 |
87,152,651 | S=C(NC1CCCCC1)N1CCc2c([nH]c3c2=CC(Br)CC=3)C1c1cccc(Cl)c1 |
141,692,113 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 |
987,391 | Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)s1 |
9,859,093 | CCCCC(CC)COCC(O)CO |
88,084,720 | [H]/N=C/CNCCC=CCC(N)(CF)C(=O)O |
163,845,697 | CC1(C)C2(N)CC[C@@]1(C)C(=O)O2 |
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