CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
165,043,550 | Clc1ccc(-c2nnc(NC[C@@H]3CCCO3)c3sccc23)cc1 |
2,823,074 | CSc1ccccc1NC(=O)NCc1ccccc1F |
92,979,769 | CCOP(=O)(OCC)[C@@H]1CC(c2ccccc2)=NO1 |
161,009,794 | Nc1cccc(Oc2cc(-c3ncon3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3ncon3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 |
610,479 | Cc1c(Cl)cccc1Nc1ccccc1C(=O)O |
22,391,812 | CNC(C)C(N(C)C)N(C)C |
140,784,343 | COc1cc(Cl)ccc1C(=O)NCc1ccc(B(O)O)cc1 |
6,063,911 | COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C(C)=O)c3)N(CCc3ccccc3)C1=O)S2 |
417,984 | O=Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1O |
137,451,828 | C=CNC(CNC(=O)c1c(NC(C)(C)C=O)sc(Br)c1C)c1ccccc1OC |
165,067,734 | C=CCOC(=O)Nc1cc(C)c(OC)cc1C(=O)N1CC=C(c2ccc(S(=O)(=O)CC)cc2)C[C@H]1CO[Si](C)(C)C(C)(C)C.CCS(=O)(=O)c1ccc(C2=CCN(C(=O)c3cc(OC)c(C)cc3N)[C@H](CO[Si](C)(C)C(C)(C)C)C2)cc1 |
1,473,082 | C[C@]1(C(=O)NCc2ccc(Cl)c(Cl)c2)Oc2ccccc2NC1=O |
22,860,668 | C[C@@H](O[C@H]1OCCN(CC2=CC(=O)NC2)[C@H]1c1ccccc1)c1cccc(Br)c1 |
91,027,628 | CCCCCCC(=O)NCCNC |
146,639,595 | Clc1ccc2c(c1)c1c3c(ccc1c1nc4ccccc4n21)CCC=C3 |
100,546,405 | CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C |
42,397,447 | COCc1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1ncc(C)c(-c2cccs2)n1 |
68,815,502 | CC1(C)CN(Cc2ccc(Br)cc2)C(=O)O1 |
156,850,643 | [H]/N=C(/c1cc(OC2CCCc3cc(C#N)c(Cl)nc32)ccc1NC(=O)OC(C)(C)C)C1CC1 |
4,782,089 | O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(F)c(F)c1 |
126,076,050 | Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(OCc2ccccc2)cc1 |
122,414,976 | CC1(C)CC(c2ccc(-c3ccc(C4CC(C)(C)NC4(C)C)cc3)cc2)C(C)(C)N1 |
57,761,620 | COc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N3CCOCC3)n2)cn1 |
70,714,455 | CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)c1cnn(C)c1 |
163,987,030 | O=C1N=c2ccc(-n3c(O)c4ccccc4c3O)cc2=N1 |
95,737,448 | C[C@H]1CCc2ccccc2N1C(=O)CN(C)CCO |
44,535,355 | O=C(NCC1CCC(C(=O)NCc2cccc3ccccc23)CC1)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1 |
156,331,215 | [H]/N=c1\c(C)cc(-c2n[nH]c(-c3cnc(C4CCN(CC(=O)N(C)C)CC4)s3)c2C(C)C)cn1N |
166,860,145 | C/N=C/c1cc(-c2nc3sc(SCCOC)c(C(C)C)c3c(-c3ccccc3)c2C#N)cnc1N |
136,877,395 | Cc1cc(=O)[nH]c(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)n1 |
160,399,192 | CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(C)cc3)cc21.[C-]#[N+]/C(=C\c1cc(N(c2ccccc2)c2ccccc2)c(/C=C(/C)C#N)cc1N(c1ccccc1)c1ccccc1)c1cc(OCC(CC)CCCC)c(C)cc1OC.[C-]#[N+]/C(C)=C\c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C)ccc1-2 |
57,754,353 | CN(C(=O)OC(C)(C)C)c1nc2nc(NC(=O)c3ccccc3)sc2c2c1ncn2C |
55,268,273 | N#CCc1cc(F)cc(C#N)c1 |
59,145,563 | CC(C)COC(C)ONC(=O)/C=C/c1ccc(OCCCBr)cc1 |
159,414,727 | CCCCCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.[Cu+2] |
6,229,550 | Cn1cc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2Cl)c2ccccc21 |
146,012,287 | Cc1c(F)cccc1-c1cc2cc(NC(=O)C3NNC(C)C3C)cnc2[nH]1 |
69,388,215 | CCCCCCCC1N(CCCCC)C=CN1CCCCCC |
99,975,500 | O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 |
143,828,263 | CC(C)Oc1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc(O[C@H](C)CO)n1 |
67,115,679 | CS(=O)(=O)N1CCCC(CCn2c(Sc3cc4ccoc4cc3I)nc3c(N)ncnc32)C1 |
42,065,808 | CC[C@H](C)NS(=O)(=O)c1cc(C)c(Br)cc1C |
10,331,425 | CCCCOC1=CC(=O)c2ccccc2C1=O |
124,322,250 | CCOc1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1OCC |
156,968,785 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C/C=C/C(O)C/C=C/CC |
148,754,128 | CCNC(=O)Nc1ccc(Oc2ccnc3cc(OCC4CO4)c(/C=N/C)cc23)cc1Cl |
125,005,687 | CNC(=O)c1cccc([C@H]2CNCCN2Cc2cc(F)cc(F)c2)c1 |
51,930,246 | C[C@@H]1CN(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccn2)C[C@@H](C)O1 |
166,920,473 | CO[C@@H]1C[C@H]1NC(N)=O |
100,383,316 | Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)c(Cl)c2)c1 |
158,715,329 | COc1cc(Cc2nc(C)cc(OCCC(F)(F)C(F)(F)F)n2)ccc1-n1cnc(C)c1 |
139,602,523 | COc1ccccc1-c1cc2cccnc2n(CC(C)C)c1=O |
157,635,423 | COc1cc(C(=O)N2CCC3(CC2)NC2CCCCC2n2cccc23)ccc1C(C)(C)C.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1OC(C)(C)C.O=C(c1ccc(Oc2ccccc2)cc1)N1CCC2(CC1)NCCn1c(C(F)(F)F)ccc12.[H][H].[H][H].[H][H].[H][H] |
156,996,314 | CCCc1oc(CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC)c(C)c1C |
2,331,444 | O=C1/C(=C\c2cccc([N+](=O)[O-])c2)SC(=Nc2ncc(Cc3ccccc3Cl)s2)N1c1ccccc1 |
7,119,558 | CCCOc1ccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 |
118,971,587 | C/C=N/N/C=C/CN(C)C |
66,958,374 | CCCCc1c2c(nn1CCCC)c(N)nc1ccccc12 |
169,197,588 | [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](OC)CN2C(=O)CNC(=O)c2ccc3oc4ccccc4c3c2)c1 |
5,071,862 | O=C(CN1CCN(Cc2c(F)cccc2F)CC1)Nc1ccccc1F |
140,315,177 | CCOc1ncc(C(F)(F)F)c(N(C)c2ccccc2F)n1 |
170,531,354 | O=C(Oc1ccc(S(=O)(=O)O)cc1)c1c(F)cc(O)cc1I |
144,127,566 | C=Cc1ncc(-c2ccc3ncc4c(-c5cccc6c(-c7ccc8ncc9ccc(=O)n(-c%10ccc(N%11CCNCC%11)c(C(F)(F)F)c%10)c9c8c7)cccc56)cc(=O)n(-c5ccc(-c6ccc(C(=O)NC7CCN(C)CC7)cc6)c(C(F)(F)F)c5)c4c3c2)cc1/C=C\C |
57,593,923 | COc1ccc(-c2ccccc2C(C)C)cc1 |
72,426,946 | COC(=O)C(Nc1nc(CNC(=O)Nc2c(C)cccc2C)nc2ccccc12)C(C)C |
148,547,508 | C1=CCCOOOOOC=COCCCCCC1 |
163,675,176 | Cc1cc(CS)cc(C)c1OC(C)C |
156,314,992 | C=C(Nc1nc(-c2ccccc2F)nc2c1cnn2-c1ccc(C(C)(C)C)cc1)c1ccc(N)s1 |
18,610,840 | CCCSC(=O)C[C@@H](C)O |
157,083,324 | CC(C)CCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(=O)[nH]c1=O.CC(C)CCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O |
137,367,692 | CC1(C)C(=O)N(Cc2cc(F)cc(F)c2)c2cc(C(=O)NCc3c(F)cc(F)cc3F)cc(I)c21 |
125,423,864 | CCc1nsc(N2CCOC[C@@H]2[C@H]2CCC[C@H]2O)n1 |
89,895,712 | C[C@]12CCC3C(CC[C@H]4CC(=NO[C@H]5CCNC5)CC[C@]34C)C1C[C@@H](F)C2=O |
159,923,833 | Cc1cc2c(cc1-c1cccc[n+]1C)oc1c(F)ccc(-c3ccccc3)c12 |
66,830,711 | CCNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(CC(=O)NC)CC3)ncc1Cl |
17,208,621 | COc1c(Cl)cc(Cl)cc1CNCCc1ccc(Cl)cc1 |
160,035,715 | CC(CCl)COc1ccc(C(C)(C)c2ccc(OCC(O)CN3CCNCC3)cc2)cc1F.CC(CCl)COc1ccc(C(C)(C)c2ccc(OCC(O)CN3CCSCC3)cc2)cc1F.Cc1cc(C(C)(C)c2ccc(OCC(O)CN3CCNCC3)cc2)ccc1OCC(C)CCl.Cc1cc(C(C)(C)c2ccc(OCC(O)CN3CCSCC3)cc2)ccc1OCC(C)CCl |
66,587,763 | O=C(N[C@@H]1CCCc2ccccc21)[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1CCc1ccccc1 |
67,335,459 | CCCCCCCCCCCCc1ccc(C=CC2=NN(c3ccc(CCCC)cc3CCCC)C(c3ccc(CCCCCCCCCCCC)cc3)C2)cc1 |
134,328,847 | Cc1ccc(C#N)cc1-c1nc(NS(=O)(=O)c2cccc(N3CC(C)(O)C3)n2)ccc1C(F)(F)F |
136,826,221 | Cc1nn(C)c2c1[C@@H](c1cccc(O)c1)CC(=O)N2 |
56,975,334 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3c(O)cccc23)c(N)c1 |
171,368,710 | O=C1NCC(c2cc(NCCc3cccc(C(F)(F)F)c3)c3nccn3n2)C(=O)N1 |
158,967,728 | Cc1ccc(-c2c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3c(-c3ccc(C)cc3)c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc23)cc1.Cc1ccc(-c2c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3c(-c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc23)cc1.Cc1ccc(N(c2ccccc2)c2ccc3c(-c4ccc(-c5ccccc5)cc4)c4cc(N(c5ccccc5)c5ccc(C)cc5)ccc4c(-c4ccc(-c5ccccc5)cc4)c3c2)cc1.Cc1ccc(N(c2ccccc2)c2cc... |
40,484,089 | Cc1cccc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)c1 |
59,699,122 | CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(OCCc4ccc(Cl)cc4)cc3)nc2C2CCN(CC)CC2)cc1 |
139,627,553 | CCCC1C=CC(C2CCC(C)CC2)=CC1 |
68,373,262 | CCS(=O)(=O)N(C)Cc1ccc2ccccc2n1 |
58,445,554 | N#COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 |
169,759,843 | COC(=O)[C@H](CCCCN)NC(=O)n1c(O)c(/C(=N/c2ccc(N(C)C(=O)CN3CCN(C)CC3)cc2)c2ccccc2)c2ccc(C(=O)O)cc21 |
69,936,583 | COc1ccc(COC([Si])(C(C)(C)C)C(C)(C)C)cc1OC1CCOC2COC(c3ccccc3)OC21 |
161,045,556 | Cc1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5cc(-c6cccc7c6sc6ccccc67)ccc54)cc3)c3ccccc23)cc1.Cc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.Cc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccc2cc3ccccc3cc2c1.Cc1ccccc1 |
152,850,620 | C/C=C/CC1(C)CCC2(OCCO2)C(C)(C)C1O |
145,134,307 | COC(=O)c1cccc(CN2N=C(c3cn[nH]c3)C=CC2O)c1 |
99,620,855 | Cc1cc(Br)cc(C(=O)NCCC[S@+](C)[O-])c1 |
119,050,115 | COc1ccccc1CNc1ccc(C(=O)NCC(F)(F)F)cc1 |
146,653,187 | CC(C)(C)OC(=O)CC(=O)CCOC/C=C/c1ccccc1 |
166,820,721 | C=C1C[C@@H]2CC[C@]34CC[C@H](O3)C3O[C@H]5CC[C@H](CC(=O)C[C@@H]6[C@@H](OC)[C@@H](C[C@H](O)CN=[N+]=[N-])O[C@H]6C[C@H]6O[C@@H](CC[C@@H]1O2)C[C@@H](C)C6=C)O[C@@H]5[C@H](O4)C3OC |
57,807,178 | C=C(COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(CO)n1ccc(N)nc1=O |
163,589,506 | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(C(=O)OC)c1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
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