CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
51,534,900 | CCCCn1c(N)c(N(C)C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O |
165,414,459 | N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccncc3Cl)nc2)C1 |
165,117,074 | C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N(C)[C@H]1CCN(C)C1 |
2,422,270 | CCOC(=O)c1sc(NC(=O)c2cc(SC)ccc2Cl)cc1C |
59,037,469 | CC(=O)Oc1ccc(OC(C)=O)c(C2SCC(C(=O)Nc3ccccn3)N2C(C)=O)c1 |
145,841,026 | CN1C2C=C([Se]3C=CC(I)=C3)CC1CC2 |
153,362,560 | Cc1ccc(NC(=O)Nc2nc3ccc(C)cc3s2)nc1 |
30,831,490 | Cc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(OC[C@H]2CCCO2)c1 |
11,442,425 | CC1=C2CCc3cc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3N2CCC1=O |
1,159,123 | CCN(Cc1ccccc1)[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)c1nnnn1Cc1ccc(OC)cc1 |
21,064,719 | CC(C)(C)OC(=O)NCC(O)c1ccc(Br)cn1 |
66,656,449 | O=C1C[C@@H](C2C=CC=C(Cl)C2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(Br)ccc2Oc2ccc(F)cc2)N1 |
154,193,154 | CCS(=O)(=O)OCc1cc(-c2ccsc2)on1 |
10,487,029 | NC(=O)c1cccc(N)c1N |
170,585,996 | CN(C)C(=O)c1cc2cnc(Nc3ccc(OCCN4CCCC(N5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)C4)cn3)nc2n1C1CCCC1 |
23,398,480 | O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)c(F)c1Nc1ccc(Cl)cc1F |
161,092,785 | COc1cccc(COc2ncc(F)c(Cl)n2)c1.COc1cccc(COc2ncc(F)c(NN)n2)c1 |
125,417,593 | CC(C)NC(=O)N1C[C@@H]2Oc3cc(-c4cnn(C)c4)ccc3C(=O)N(C)[C@@H]2C1 |
42,583,229 | CCN(CC)C1=N[C@@](C(=O)OC)(C(F)(F)F)N=C2Sc3cc([N+](=O)[O-])ccc3N21 |
89,096,005 | CCCCCCCC(=O)SCCC/C=C/C1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)NC(C(C)C)C(=O)O1 |
154,251,558 | O=C(C1=C(N2CCCCC2)C(c2ccco2)CC1)C1=C(N2CCCCC2)C(c2ccco2)CC1 |
57,058,461 | O=C(NC(=O)c1c(F)cccc1F)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2 |
93,617,306 | CC[C@H](C)NC(=O)N1CCCC[C@@H]1C(=O)O |
91,543,771 | Cc1cnc(Nc2ccc(C3CCN(C)CC3)cc2)nc1Nc1ccc2c(c1)C(NS(=O)(=O)C1CC1)CC2 |
87,316,415 | CC(C)(C)[Si](C)(C)C1=CCC=C1.Cl.Cl.[Zr] |
24,791,391 | COc1ccc(OC)c(S(=O)(=O)N2CCCC(N3CCN(c4ccccc4)CC3)C2)c1 |
118,130,898 | CCOC(=O)CCCNC(Cn1c(=O)c2c(n(Cc3c(F)cccc3C(F)(F)F)c1=O)COC21CCN(Cc2ccc(C(F)(F)F)o2)CC1)c1cccc(O)c1 |
73,333,088 | COc1ccc(-n2nnc(C#N)c2-c2cc(OC)c(OC)c(OC)c2)cc1 |
162,693,509 | CCCCC(CC)COCC1(COCC(CC)CCCC)COc2c(C)sc(-c3sc(C)c4c3OCC(COC(=O)C(CC)CCCC)O4)c2OC1 |
53,170,368 | O=C(NC1CCCC1)c1nc(-c2cn(-c3ccc(F)cc3)nn2)no1 |
10,469,889 | CNC(=O)c1nc(-c2noc(-c3ccncc3)n2)cnc1N |
159,942,319 | Cc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCCCCCO[C@H]1CC[C@H]3[C@@H]4CC[C@H]5CC(O)CC[C@]5(C)[C@H]4CC[C@]13C)C(=O)CC2 |
159,316,320 | CC(=O)O.CC(=O)O.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=[Pd]=O.[N-]=[N+]=[N-].[Pd+2].[Pd].[c-]1c(Oc2[c-]c3c(cc2)c2c4c5ccccc5n(-c5ccccc5)c4ccc2n3-c2ccccn2)cccc1-c1ccccn1.c1ccc(-n2c3ccccc3c3c4c5ccc(Oc6cccc(-c7ccccn7)c6)cc5n(-c5ccccn5)c4ccc32)cc1 |
145,178,786 | C=C(/C=C1/N=C(C(=O)N2CCCCCC2C)C=C(CC)N1C)c1ccc2c(c1F)OCC(C)=C2 |
155,148,374 | CC(=O)N[C@H]1[C@H](OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
89,892,718 | CCc1cc(N)c(N)cc1C(=O)OC |
137,433,503 | c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)c4c(n3)sc3ccccc34)c2)cc1 |
1,025,531 | O=C(Nc1ccc(F)c(Cl)c1)N1CCS[C@@H]1c1ccc2c(c1)OCO2 |
69,295,742 | CCc1ccc2c(c1)[C@H](NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1cccnc1)CCC2 |
23,645,556 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(C1CCCCC1)C(CN1CCOCC1)=C2 |
92,288,890 | Cc1ccc(N2C(=O)[C@H]3CCCCN3C2=S)cc1 |
89,633,435 | COc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(N)cc3)cn2n1 |
53,189,253 | COc1nccc(N2CCC(CC(=O)N3CCN(c4ccccc4)CC3)CC2)n1 |
7,386,537 | COc1ccc(N[C@@H]2SC(=O)N(c3ccc(Br)cc3)C2=O)cc1 |
68,047,777 | C[C@H]1C[C@H]2C[C@@H]2CC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1 |
71,938,668 | O=C(c1cccn1Cc1cccs1)N1CCc2ccc(O)cc2C1 |
170,530,564 | Cc1ccc2c([se]c3c(C#N)c(F)ccc32)c1-c1cccc[n+]1C |
134,241,900 | CCOC(=O)CCCSc1nc2cccnc2n1-c1cccc2ccccc12 |
142,551,435 | Cc1cccc2c1sc1c(-c3ccc(C#N)cc3)nc(-c3ccccc3)nc12.c1ccc(-n2c3ccccc3c3ccccc32)cc1 |
16,061,974 | COc1ccc(-c2csc(C3CCN(C4CCCC4)CC3)n2)c(F)c1 |
21,484,155 | CCCOc1cc(CCCBr)ccc1Cl |
88,087,356 | COC(=O)/N=C(\N)c1cccc(CN(Cc2ccccc2)C(=O)Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 |
162,142,359 | [C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2ccc(NC(C)=... |
162,670,527 | COc1cc(OC)cc(C2CC(=O)NC3=C2C(=O)C(=O)c2ccccc23)c1 |
97,852,882 | COCCOC1CN(C(=O)[C@@H]2C[C@]23CCCc2ccccc23)C1 |
19,574,901 | Cc1ccc(Cn2cc(/C=C(/C#N)C(=O)Nc3cc(Cl)ccc3C)c3ccccc32)cc1 |
67,032,495 | Clc1cccc(Cl)c1C=Cc1ccc(C2CNCCO2)cc1 |
166,926,447 | CCCC(C)c1ccc(N(C)CC)c(F)c1 |
154,226,423 | CCCCOP(N)(=S)SCC(C)C |
7,297,015 | O=C1OC(/C=C\c2cccc([N+](=O)[O-])c2)=N/C1=C/c1ccccc1[N+](=O)[O-] |
124,606,015 | CC(C)C[C@@H](C/N=C(\N)N(C)C)N1CCCC1 |
156,651,083 | CC.Cc1c(C#N)cc2ccccc2c1Cl |
166,855,492 | CC(C)[C@H](CC(=O)Nc1cccc(C(F)(F)F)c1)c1cccc(NC2=CC(=O)N(C3CCC(=O)NC3=O)C2=O)c1 |
69,498,019 | Cc1noc(C=Cc2ccccc2OC[C@@H](O)CN2CCC(c3ccc(Cl)c(Cl)c3)CC2)n1 |
83,275,875 | Cc1nn(-c2ccc(F)cc2)c2nc(CC3CCCCC3)nc(N3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c12 |
41,119,483 | O=C1N[C@@H](c2ccc(Cl)cc2Cl)Nc2ccccc21 |
170,683,730 | CC(C)c1cc(-c2nc(C3CCCCC3)cc3ccc(F)cc23)c2oc3ccccc3c2c1 |
69,515,231 | Clc1ccc(C2CCC2)cc1.NNC(=O)NN |
168,813,323 | [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cnn(CCOC)c3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1 |
139,889,389 | CCCCc1cn(C(C)C)c(SSc2nc(CCCC)cn2C(C)C)n1 |
57,681,867 | O=C(OCc1ccccc1)C1C[C@@H](C(=O)N[C@@H](CO)C(=O)Nc2ccc3ccccc3c2)C[C@@H](C(=O)N[C@@H](CO)C(=O)Nc2ccc3ccccc3c2)C1 |
144,217,189 | CC.CCCNC(=O)c1ccc2c(F)ccc(F)c2n1.CCc1ccc(Cl)cc1 |
143,749,501 | CCCC(CCC)c1noc2cc(F)ccc12.CCCC1CCC(NC(=O)C2COc3ccccc3O2)CC1 |
17,023,939 | O=C(Nc1ncn(Cc2ccccc2)n1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 |
168,989,412 | CCN(C(=O)C(F)(F)F)[C@@H](C)Cc1ccc2c(c1)OCO2 |
1,988,885 | COc1ccc(-c2nnc(-c3cccc4ccccc34)n2-c2ccccc2)cc1 |
100,713,014 | CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cccc(C)c1 |
162,777,998 | CO[C@@H]1/C(=C\c2ncc(-c3cc4ccncc4cc3O)nn2)CC2NC1CC2(F)F |
2,387,495 | Cc1ccsc1C(=O)OCC(=O)NC[C@@H]1CCCO1 |
139,375,752 | [H]/N=C/C(=C\N)CNCCN(CC)C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1 |
139,822,197 | COC(=O)[C@@H]1C[C@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1 |
57,500,673 | O=C(O)c1ccc2c(c1)[nH]c(=O)c1ncsc12 |
95,863,271 | Nc1nc2c(c(NC3CCCC3)n1)CCN(C(=O)[C@@H]1CCOC1)CC2 |
158,213,932 | C[C@@H]1CN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)c2ccc(OC3CCN(CCO)CC3)cc2O1.[H][H].[H][H] |
121,354,091 | CCN1CCC1c1cc(F)ccc1F |
18,753,108 | O=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(CN4CCOCC4)cc3c1=S)OC(CNCc1ccncc1)C2 |
58,011,629 | CCc1cn(Cc2ccc(Cn3cc(CO)nn3)cc2)nn1 |
117,804,548 | O=c1ccn(C2=C(F)[C@H](O)[C@@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 |
156,838,074 | C.C1CCOCC1.Nc1ncnc2[nH]c(C3CC3)cc12.c1ccc2c(c1)CCCO2 |
24,056,886 | CCCNC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCC2 |
15,840,422 | CN(C)C(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)c(OCC(F)(F)F)c2)CC1 |
87,210,133 | O=CN(O)C[C@H](CC1CCC1)C(=O)NNc1nc(Cl)nc(N2CCN3CCOC[C@@H]3C2)c1F |
157,537,349 | CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)c3)c(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c1.Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5cc... |
67,755,285 | Cc1cccc(NC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(N)=O)c1 |
68,846,050 | COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)NCC(=O)c1ccc(OC)cc1)=Cc1ccccc1-3 |
90,353,295 | Cn1cnc(OC(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2C3CN(c4nc5ccccc5[nH]4)CC23)c1 |
168,789,615 | CC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4cccc(-c5ccccc5)c4-c4ccccc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc3)c21 |
53,803,333 | NOC[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1 |
155,226,047 | Cc1c(-c2[nH]c3ccc(N4CC(N5CCN(C(=O)O)CC5)C4)nc3c2C(C)C)cn2ncnc2c1C |
118,861,914 | CC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1c2ncccc2C[C@H]1C(=O)NCc1nn[nH]n1 |
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