CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
139,714,088 | CCN(CC)c1ccc2cc(CC(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OC(=O)Nc5ccccc5)c5[nH]cc(C)c65)cc4c3)oc2c1 |
69,031,070 | NCCC(N)(CCN)c1ccc(C(N)(CCN)CCN)cc1 |
140,157,717 | COc1cccc(F)c1C(=O)N1CCC(n2ccc3cc(OCCCN4CCC[C@H]4C)ccc32)CC1 |
67,071,684 | CC(C)(C)OC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)O)ccc3O2)C1 |
130,925,029 | CNc1ccc(Br)c(N)c1 |
94,817,248 | CCC(=O)Nc1ccc([C@H](C)NC(=O)c2sccc2C2CC2)cc1 |
59,603,841 | CN(C(=O)c1cc(-c2cnn3cc(-c4cnn(C)c4)cnc23)cs1)C1CCS(=O)(=O)C1 |
138,724,381 | CN(CCC(Oc1ccccc1N)c1ccccc1)C(=O)OC(C)(C)C |
25,109,000 | FC(F)(F)c1cccc(CNc2nnc(-c3ccc4[nH]ncc4c3)o2)c1 |
12,467,958 | OC1CC2CC(O)C1C2 |
11,077,468 | CC(C)(C(=O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1 |
71,803,372 | Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(C(=O)c2cccs2)s1 |
69,777,597 | COc1ccc(CN(CCc2ncc(-c3cccc(C(=O)O)c3)[nH]2)C(=O)C(Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)cc1OC |
69,978,011 | Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(CC[S+]([O-])c4ncn[nH]4)cc3)ncc12 |
75,478,904 | COC(CN(CCCO)S(=O)(=O)c1cc2[nH]c(=O)[nH]c2cc1Br)OC |
56,920,203 | CCN(CC)C(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 |
140,599,515 | COc1cccc(Cc2nsc(NCCNS(=O)(=O)c3ccccc3)n2)c1 |
54,011,069 | CCc1nn(C)c(C(=O)NCc2c(F)c(F)c(SCCC(C)C)c(F)c2F)c1Cl |
11,055,787 | C=CC(CCC(=O)OCC)NC(=O)C(Cl)(Cl)Cl |
88,296,096 | CC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].Cl.Cl.[CH-]1CCCC2=C1CC1=C2CCCC1 |
162,448,516 | CC(C)(C)c1ccc(N2[CH]N(c3cc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)cc(C(C)(C)c4ccccc4)c3)c3ccccc32)cc1.[Pt] |
140,458,894 | COC1OC(C=O)[C@H]2OC(C)(C)O[C@H]12 |
156,170,088 | c1ccc(-c2nc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7ccc8c(c9ccccc9n8-c8ccccc8)c76)n5)cc4)c3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1 |
139,244,687 | CC1(C)CC(C#N)CC(C)(C)[N+]1=O |
68,672,697 | COc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21.O=c1c(-c2ccccc2)coc2ccccc12 |
144,103,348 | O=C(Nc1cccnc1)N1CC2(CCN(Cc3cccc(Oc4ccc(SC(F)(F)F)cc4)c3)CC2)C1 |
154,675,578 | Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCCCNC(=O)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1 |
169,210,600 | Nc1nc(N2CCC[C@@H](CN3CCN(c4ccncc4C(=O)O)CC3)C2)nc2nc(-c3ccco3)nn12 |
20,072,970 | COc1ccc(OCC2SCCN2C(=O)CCSCc2cccnc2)cc1 |
100,230,342 | CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccccc1 |
118,709,568 | COc1ccc(-c2c[nH]c3ncc(-c4ccc(N)cc4)cc23)cc1OC |
100,177,680 | COc1cc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(C)(=O)=O)c(OC)cc1Cl |
69,278,460 | NC(OC(=O)c1cc(C(=O)NCc2ccccc2)n[nH]1)c1ccccc1 |
162,167,622 | CC(C)c1cc(C(F)(F)F)cc(C(C)C)c1C(C)C.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(S(F)(F)(F)(F)F)cc1.CC(C)c1ncccn1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1ccc(C(F)(F)F)c(C(C)C)c1.Cc1nc(C(C)C)nc(C(F)(F)F)n1.Cc1nc(C)c(C(C)C)s1 |
95,160,463 | COCCN1CC[C@H](CNC(=O)c2cc3ccc(C)cc3[nH]2)C1 |
11,182,748 | CN(N)c1ccc(Cl)cc1 |
1,893,664 | CC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccccc3)c(=O)c21 |
68,519,314 | COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCNC1 |
134,260,271 | CS(=O)(=O)c1ccc(O[C@H](CF)CC#N)c2c1[C@H](O)C(F)(F)[C@@H]2F |
143,679,989 | CC1(C2CCCN2C(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)C=CN=CC1 |
59,331,609 | CC(C)(C)[Si](OCc1nnc(CO)s1)(c1ccccc1)c1ccccc1 |
170,566,138 | O=C1c2cccc(NCc3nnc(-c4ccccc4)o3)c2C(=O)N1C1CCC(O)NC1O |
67,021,276 | Fc1ccc(Cn2nc3c(Cl)cccc3c2-c2ccc(F)cc2)cc1 |
92,380,544 | COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccc(C(C)C)cc1)[C@H](c1ccc(SC)cc1)N(C)C2=O |
132,086,164 | COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H]2CCCN(c3ncc(Cl)cn3)C2)nnc1[C@@H]1CCCO1 |
124,236,051 | Cc1ccccc1S(=O)(=O)N1CCOC[C@]2(CC[C@H](CNS(C)(=O)=O)O2)C1 |
135,337,771 | CC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(OC)nccn23)C1 |
145,283,731 | Nc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1Nc1ccccc1Nc1ccccc1 |
54,435,805 | COC(=S)c1ccc(C)cc1Cl |
300,963 | CNC1(c2ccccc2)CC1 |
160,423,318 | C.C.O=c1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1C1Cc2ccccc2C1 |
25,163,369 | CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC1)(C3)C2 |
161,629,349 | CCC/N=C(\N)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.N/C(=N\c1ccccc1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1)N1CCOCC1 |
84,678,764 | O=C(CS(=O)(=O)Cl)N1CCCC1 |
135,894,753 | O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cc(Cl)ccc1Cl |
155,066,311 | CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C)(C#N)CC1 |
154,370,769 | NC(=O)OC(C(N)=S)C(=S)N(Cc1ccccc1)Cc1ccccc1 |
22,253,422 | CCCC(CCC)n1c(C)c(C)c(C#N)c1NC(C)=O |
474,540 | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2 |
6,433,980 | CCOc1ccc(/C=C/C(=O)NO)cc1 |
145,053,508 | CC.CC.CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1CC1C4=C(C(=O)OC4)[C@@H](O)C[C@@]13C)[C@@H]2O |
98,162,920 | COc1ccc(NC(=O)C[C@@H]2SC(=NS(=O)(=O)c3ccc(Cl)cc3)N(C3CCCCC3)C2=O)cc1 |
141,021,144 | CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C |
146,202,462 | CCN1CC(=O)N(CC)c2cnc(NC3CC(COc4ccc(F)c(F)c4)C3)nc21 |
125,569,851 | COC(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)c1 |
142,566,693 | COC(=O)C(c1ccccc1Oc1cc(C(F)(F)F)cc(Cl)n1)C(OC)OC |
132,237,534 | CNNC(=O)C(C)(C)COC(C)(C)CCNC(=O)CCN1C(=O)CC(S)C1=O |
99,624,177 | C[C@H]1C[C@@H](NC(=O)NC2CCC3(CC2)OCCO3)CN1C1CC1 |
9,497,387 | CCOc1ccc2ccccc2c1C(=O)Nc1ccc(Br)c(C)c1 |
138,524,794 | CC(C)n1cnnc1-c1cccc(Nc2cccc3[nH]c(C(=O)N4CC[C@@H](N)C4)cc(=O)c23)n1 |
130,171,862 | CN(CCOCc1ccccc1)C1CNC1 |
87,213,178 | Nc1nc(Cl)nc2c1ncn2C1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1 |
169,131,701 | O=S1(=O)c2cc(-c3ccccc3)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3)cc21 |
16,025,038 | CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 |
15,382,424 | Cc1cccc([N+](=O)[O-])c1CNc1cccn2c(C)c(C)nc12 |
70,255,645 | CC/C=C/c1cncc(Br)c1 |
145,092,345 | C=C1CN(C(=O)CC(C)(C)C)CCC(C)N(C(CCC)CCC(C)CC)/N=C\1Br |
118,716,392 | COc1cc(-c2cc3cc(C4C5=C(CCCC5=O)Oc5nc6c(c(N)c54)CCCC6)cc(C(C)C)c3oc2=O)cc(OC)c1OC |
901,889 | CCOC(=O)c1cccnc1NC(=O)c1ccncc1 |
165,107,731 | Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Cc2ccc(F)cn2)c(C)n1.Nc1ccc(F)cn1 |
117,838,757 | Cc1ccc(S(=O)(=O)n2c3ccc4ccccc4c3c3c4ccccc4ccc3n(S(=O)(=O)c3ccc(C)cc3)p2Oc2ccc(C(C)(C)C)cc2)cc1 |
42,390,678 | COc1ccccc1N1CCN(C(=O)c2cc(=O)c(OCc3ccccc3)c[nH]2)CC1 |
144,386,291 | C/N=C/c1cc(/C=N/S)cc(OCc2ccccc2)c1 |
140,725,905 | CC1(C)c2ccc3ccccc3c2-c2c1c1ccc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)cc1c1ccccc21 |
44,119,163 | Cc1ccc(C)c(NC(=O)c2ccc(B(O)O)cc2)c1 |
68,047,952 | CON1C(C)(C)CC2(CC1(C)C)OC(=O)N(C1CCC(CC3CCC(N4C(=O)OC5(CC(C)(C)N(OC)C(C)(C)C5)C4=O)CC3)CC1)C2=O |
54,046,135 | CN(C)c1cccc2c(S(=O)(=O)NCCC(=O)OCCN(C=O)C=CSC(=O)c3ccccc3)cccc12 |
134,830,806 | CC[Si](CC)(CC)O[C@H](/C(C)=C/I)[C@@H](C)C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C |
128,979,416 | COCc1cc(CNC(=O)[C@@H]2C[C@H](OC)CN2)ccc1F |
97,553,923 | CCOCC(=O)NC[C@](C)(OC)c1cccc(Cl)c1 |
143,336,442 | CNC(=S)S/C(C=O)=C\C1=CCC=C(Oc2ccc(CC3COCC(=O)N3)cc2)C=C1 |
4,259,723 | O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F |
100,199,375 | CCc1ccc(NC(=O)c2cnc(-c3ccc(OC)cc3)nc2C)cc1 |
30,851,123 | O=C(NCC(=O)N1CCO[C@H](c2ccccc2)C1)C1CC1 |
161,554,287 | CC(F)(CF)C(F)F.CC(F)(F)C(F)(F)CF.CC(F)(F)CC(F)(F)F.CC(F)(F)CF.CCF.CF.CF.CF.CF.CF |
141,376,541 | COc1cccc(C2Cc3ccc(N4CCN(C)CC4)cc3OC2=O)n1 |
166,686,019 | Cc1cc(CNCC[C@@]2(C3=CC=CCN3)CCOC3(CCCC3)C2)cnc1F |
161,633,775 | CC(=O)NC1CC1.CC(=S)NC1CC1.CCOC(CCn1c(=O)nc(C)n(C2CC2)c1=O)OCC.Cc1ccccc1COC1CC2CCC(C1)N2CCCn1c(=O)nc(C)n(C2CC2)c1=O.Cc1nc(=O)[nH]c(=O)n1C1CC1.Cc1nc(=O)n(CCC=O)c(=O)n1C1CC1 |
141,747,984 | CCC(C(=O)N(N)C(=O)OC(C)(C)C)N1C(=O)C=CC1=O |
87,327,575 | CC(=O)N1C(=O)CCC1(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 |
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