CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
139,587,834 | CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@@H](OC[C@H](C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H]4C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O4)[C@@]4(O)O[C@@H](/C=C/C=C/CO)C(C)(C)[C@@H](OC(=O)Cc5ccccc5)[C@H]4O)C[C@@H]3OC)C[C@H]2OC)O[C@@H](C)[C@H]1O |
47,031,695 | Cc1cc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1[N+](=O)[O-] |
67,785,319 | CCCCCC1CCCCC1CCCOc1ccc(CO[C@H](c2ccccc2)[C@H](OCc2ccc(OCCCC3CCCCC3CCCCC)cc2)c2ccccc2)cc1 |
21,517,291 | CC1(C)CCCC(C)(C)N1CC(OC(=O)c1ccc(Cl)cc1)c1ccccc1 |
68,242,723 | C/C=N/C=N/C1C(C)CC1C |
100,382,755 | CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 |
67,423,313 | O=c1c2c([N+](=O)[O-])cccc2cnn1-c1cccc(OC(F)(F)F)c1 |
100,157,877 | Cc1ccc(O[C@@H](C)C(=O)NCc2cccc3ccccc23)cc1C |
89,390,123 | CC(=O)N1CCC(Nc2ccccc2SC2=CCC(Cl)C=C2)CC1 |
167,272,731 | CC(C)CC1C=C(CC(C)c2ccc(CNC(=O)OC(C)(C)C)cc2)CC1 |
155,597,746 | NCC1OC(C2CCCOCCC2)Cc2c1ccc(O)c2O |
46,884,746 | CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]21CO1 |
126,049,466 | CCOC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O |
158,417,827 | CC(C)(C)C(=O)Cl.CN1OC(C)(C)C(O)=C(c2cc(-c3cccc(Cl)c3)ccc2Cl)C1=O.CN1OC(C)(C)C(OC(=O)C(C)(C)C)=C(c2cc(-c3cccc(Cl)c3)ccc2Cl)C1=O |
60,628,309 | CCC(=O)N(C)Cc1ccc(OC)c(OC)c1 |
88,488,082 | C=Nc1ccc2c(C)cc(=O)oc2c1 |
59,317,880 | O=C(O)CCc1ccc2c(c1)c(C(=O)c1ccccc1)cn2-c1ccccc1 |
145,821,940 | CC(C)N(CCCC(C#N)(c1ccc(Br)cc1)C1CCCCC1)Cc1ccccc1 |
54,084,882 | CC(C)c1ccc(C2(O)C(C)(C)C(N3CCN(c4cnccc4N)CC3)C2(C)C)cc1 |
97,095,018 | C[C@@H]1c2ccccc2O[C@@H]1C(=O)N1CCN(C(=O)c2ccncc2)CC1 |
70,807,392 | CCC(C)c1cc(C)cc(C(C)(CC)Pc2c(C)cccc2NCc2ccccc2)c1O |
14,084,481 | O=C1C=C[C@@H](CC2=C(C(=O)O)N3C(=O)[C@H](CO)[C@H]3S2)O1 |
53,823,567 | CC(C)(C)OC(=O)C1=C(Cl)CS[C@H]2C(NC(=O)COc3ccccc3)C(=O)N12 |
42,175,112 | Cc1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)n([C@H]2CCS(=O)(=O)C2)n1 |
20,567,445 | [H]/N=C(\N)N(C)CCSCc1nc[nH]c1CSCCN(C)/C(N)=N/[H] |
145,762,152 | O=S(=O)(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c2c(cc1)c1ccc(S(=O)(=O)c3[c-]c(-c4ccccn4)ccc3)[c-]c1n2-c1ncccn1.[Pt+2].[Pt+2] |
25,331,862 | COc1ccc(-c2nnc(SCC(=O)NCCCN(C)c3ccccc3)n2N)cc1 |
141,748,029 | Cc1ccc(-c2c(N=O)c3ccccc3n2C)cc1 |
22,663,460 | COc1ccc(Cn2cc(C)c3ccc(C(=O)Cl)cc32)cc1 |
118,781,180 | Cc1ccc(OCCN)c(C(=O)NCCc2nc(-c3ccccn3)no2)c1 |
70,201,989 | COc1ccccc1N1CCN(CCCn2cc(C)c(=O)[nH]c2=O)CC1 |
57,004,281 | CCCCC(=O)Oc1c(OCC)cccc1OCCN1CCSc2ccccc21 |
135,163,011 | CC12C=CC=CC1c1c(c3ccccc3c3cc(N4C(c5ccccc5)=CC4c4ccccc4)c4ccccc4c13)N2c1ccccc1 |
156,555,141 | Cn1ncc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(OCCO)nc21 |
86,306,025 | CC(C)(C)c1nc(N2CCC(O)C2)c2ccn(Cc3ncccc3Cl)c2n1 |
98,070,522 | O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1[N+](=O)[O-])[C@H]1C=C[C@H]2CC1 |
1,114,490 | Cc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1 |
119,129,331 | Cc1ncccc1CNCC1(N2CCCCC2)CCOCC1 |
20,096,737 | CC1CCCCCCCCCCCCC1 |
59,445,350 | CC(=O)CC[C@@H](C)C1CCC2C3CCC4CCCCC4(C)C3CCC21C |
70,892,849 | CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3cc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc5c3n4-c3ccccc3C5(C)C)cc21 |
25,685,635 | O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)N1CCCc2ccccc21 |
153,897,267 | COc1ccc(C(=O)C(C(=O)O)C(=O)O)c(OC)c1 |
171,070,376 | C/N=C(\C=C(C)C)CCCCCCCCCc1ccccc1 |
70,259,176 | CC(C)C(C(=O)O)N1CC2=C(SC(NC(=O)c3ccc(N4C=CCN4)cc3)C2)S1(=O)=O |
88,167,696 | CC1=Cc2ccccc2[CH]1.CC1=Cc2ccccc2[CH]1.Cl.Oc1ccccc1.[CH].[CH].[Si]=[Zr] |
139,958,470 | Cc1nccn1-c1ccc(Sc2cccc(C3(CC(N)=O)CCOCC3)c2)cc1 |
9,182,517 | CCOC(=O)c1cccc(NC(=O)c2cccnc2Cl)c1 |
118,326,459 | N=[N+]=NCC1CCN(C(=O)[O-])CC1O |
9,821,967 | COc1cccc(CCNc2nc(-c3ccc(Cl)cc3)nc3c2CCCC3)c1 |
162,642,965 | CCc1nc(-c2ccc(CNC(=O)c3ccnn3C)cc2)no1 |
147,139,793 | Cc1cccc2c1C(C(=O)O)=CC2 |
50,883,502 | C#CCOc1ccc(/C=N/c2ccc(OCC)cc2)cc1OC |
67,153,052 | Cc1ccc2c(c1)N(CCCCCl)C(=O)CO2 |
7,214,227 | Cc1ccn2cc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1 |
122,691,004 | COc1ccnc(-c2nc(N)sc2C#N)c1 |
143,374,594 | CC.CCCCC(=O)C1CCOC(C)C1 |
160,454,134 | CC1(C)c2cc(N(c3ccc(-c4cccc5c4Oc4c(ccc6c4-c4ccccc4C6(C)C)S5)cc3)c3ccc(-c4cccc5c4Sc4c(ccc6c4-c4ccccc4C6(C)C)S5)cc3)ccc2-c2c1ccc1c2Oc2ccccc2S1.CC1(C)c2cccc(-c3ccc(N(c4ccc(-c5cccc6c5Sc5c(ccc7c5-c5ccccc5C7(C)C)S6)cc4)c4ccc5c(c4)C(C)(C)c4ccc6c(c4-5)Sc4ccccc4C6(C)C)cc3)c2Oc2c1ccc1c2-c2ccccc2C1(C)C.CC1(C)c2ccccc2Sc2c1ccc1c2-c2... |
76,151,627 | CC(C)(C)NC(=O)N1CCC(N2C(=O)CSC2=O)CC1 |
89,027,508 | C[C@@H](N1CCc2nc(CCl)sc2C1=O)C(C)(C)C |
57,948,540 | C[C@@H](NC(=O)Cc1cnc(N2CCC[C@H]2CF)c(F)c1)c1ccc(OCC(F)(F)F)cn1 |
167,026,301 | CNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2C(F)(F)F)C1=O |
136,630,669 | ON=C1CCc2cc(-c3nc(-c4ccc(OCCN5CCOCC5)cc4)[nH]c3-c3ccncc3)ccc21 |
142,866,813 | C=C/C=C(\C=C)C1CC(C)n2ncc(C(=O)NCc3ccccc3)c2N1.CC=O |
155,574,465 | C=C1CCC(N2Cc3cccc(C(C)C)c3C2=O)C(=O)N1 |
146,235,648 | C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(F)(F)F)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 |
163,902,001 | COc1ncc(C(C)(C)CC2C=C2)cn1 |
125,593,511 | CCc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(C)cc3Br)cc3cc(Cl)ccc32)cc1 |
160,056,713 | COc1ccc(Cn2c(NC3CC4CCC3C4)nc3c2c(=O)n(C)c(=O)n3C)cc1.COc1ccc(Cn2c(NC3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 |
156,839,648 | CS.Cc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)NN(C)CC(C(C)C)N3CCCC3=O)cc2)cc1.O=C1CC(S)C(=O)N1CCO |
138,712,844 | CC(CC[N+](C)(C)C)Cc1ccc(C(=O)Oc2ccccc2C(=O)C(C)C)c(O)c1 |
163,743,230 | COc1cc(N)c2c(c1)C(=O)c1ccccc1C2=O |
126,112,995 | CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 |
125,718,454 | O=C(Nc1ccccc1C(=O)NCc1ccco1)C(=O)NC1CC1 |
129,346,717 | O=C1COCCN1CC(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1 |
51,861,361 | CC1(C)[C@@]2(C(=O)NCC(F)(F)F)CC[C@]1(C)[C@@H](O)C2 |
95,031,060 | C[C@H](Br)Cc1ccncc1 |
126,503,577 | C=C(C)C1CCC(C)=CC1c1c(OC)cc(CC)cc1OC(=O)C[N+]1(C)CCOCC1 |
96,359,968 | C[C@H](CC(=O)NCC1CCN(c2cnn(C)c(=O)c2)CC1)n1ccnc1 |
130,362,544 | O=C(O)c1cc(F)c(Br)c2c1[nH]c1ccccc12 |
156,642,501 | C[Si](C)(C)C#CCCCCCCCCCCCCCCCCO |
40,234,903 | C[C@H]1CCCC[C@H]1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 |
54,543,717 | CCOC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)COc1ccc(Cl)s1 |
67,346,132 | C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCNCC1 |
99,780,980 | O=S1(=O)CC[C@]2(C[C@H](NS(=O)(=O)c3cccc(OC(F)(F)F)c3)CCO2)C1 |
142,511,253 | Cc1ncc(-c2cc(=O)n3cc(N4CCNCC4)ccc3n2)cc1/C=C\C(C)C |
14,450,695 | COc1cc(/C=N/C2CCCCC2)c(I)c(OC)c1OC |
158,685,104 | FC(F)(F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.N#Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.N#Cc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=[N+]([O-])c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+]2CCCCC2)c2ccccc12.c1ccc([S+]2CCc3ccccc32)cc1 |
4,876,196 | CCc1cc2oc(=O)cc(CN3CCN(c4ccccn4)CC3)c2cc1Cl |
87,378,545 | CCCCCCCCCCC(=O)C(=O)CC(C)CCCC(C)C |
142,648,966 | O=P(O)(O)C(O)OCO |
170,724,016 | Cc1ccccc1-c1cc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)c4ccccc34)c3ccccc23)ccc1C |
130,473,753 | C=C/C(=C\C=C(C)C)S(=O)(=O)C(C)(C)c1ccc2c(c1)CN(Cc1ccccc1)C2 |
129,074,500 | C1=C(C2N=C(c3cccc4ccccc34)NC(c3ccccc3)N2)CNC=C1n1c2ccccc2c2c3ccccc3ccc21 |
146,018,259 | CC(C)(C(=O)NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)S(=O)(=O)O |
41,327,138 | NC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)c1ccccc1 |
32,087,448 | C[C@H](CC(=O)N1CCC(C(=O)Nc2ccccc2O)CC1)c1ccccc1 |
89,470,948 | CC(CCF)CCC(C)Oc1ccc2ccc(=O)oc2c1 |
147,472,824 | CC1(C)[C@H](C(=O)CC2=CC(C(F)(F)F)=NC2)[C@H]1c1ccccc1 |
12,788,071 | CCN(C)Cc1cccs1 |
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