CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
67,830,700 | C=CCN1C=Cc2c3c(ccc2=C1)=CN(CC=C)C=C3 |
125,885,473 | COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1 |
121,360,903 | CNC[C@H]1CCC[C@@H]1NC(C)=O |
71,228,428 | O=C(NC1Cc2ccccc2N(CC(O)CO)C1=O)C1Cc2cc(Cl)ccc2N1 |
118,964,327 | C=CCC(O)[C@@H](C)CO |
68,606,199 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)cn3)cc2)[nH]1)C(C)C |
59,820,497 | COCCOc1cc(CC(=O)O)cc(S(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)c1 |
121,450,060 | c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc(-c5ccc6c(c5)oc5ccccc56)cc(-c5ccc6c(c5)oc5ccccc56)c4)nc3)cc2)cc1 |
92,312,146 | C[C@@H]1CN(C(=O)CCC(=O)NCc2cccc(Br)c2)c2ccccc2O1 |
138,613,093 | CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COP(O)OCC(O)COP(O)OCC(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCCC/C=C/CC1OC1CCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC |
156,898,647 | CC1=C(C(=O)Nc2ccc(-n3cccn3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1 |
19,418,486 | COP(=O)(OC)C(CC=O)P(=O)(OC)OC |
156,047,722 | CCOC(=O)Nc1cc(-c2cnc3cc(-c4cnn(C)c4)ccn23)cc(C2=CC=C(F)CC2F)n1 |
29,132,214 | C#CCOC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 |
125,820,495 | COc1cc(/C=C(\C#N)C(=O)Nc2ccc(Br)cc2)cc(I)c1OCc1ccc(C)c(C)c1 |
88,976,798 | CC(C)NN(CCN(CCN)CCN)C(=O)c1ccccc1C=O |
57,248,048 | CC(C)(C)OC(=O)N1CC(S)C[C@H]1C(=O)O |
26,276,756 | C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc(OC)cc3)CC2)C1=O |
92,532,248 | COC(=O)CCCCCCCC[C@@H](C)c1ccc(C(C)=O)cc1 |
123,984,970 | Cc1nc(C)c2c(n1)OC(C)(C)O2 |
17,952,223 | CC(=O)NCCCl.CCOC(=O)c1ccoc1-c1cccc(N2CCN=C2C)c1 |
164,923,404 | COc1ccc2c(c1)CCCC=C2O.[Pt] |
124,962,778 | Cc1cnc(Nc2nccnc2[C@H]2CCCNC2)s1 |
68,781,274 | CC(=O)N1CCN(C)C2CCCC(N3CCCC3)C21 |
153,300,503 | c1ccc2c(c1)ccc1cc(N(c3ccc(-c4cccc5c4oc4ccc6oc7ccccc7c6c45)cc3)c3cccc4c3sc3ccccc34)ccc12 |
168,275,825 | O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12 |
122,459,330 | CCC1(CC)OC1CN1C(=O)C=CC1=O |
145,726,717 | COC1C(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)CCCC1C1CC(C(=O)N[C@H](CN(C)C)[C@@H](NS(=O)(=O)NC(=O)OC(C)(C)C)C2CCCCC2)CC(N(C)C)C1 |
145,127,294 | CCSC(=S)SC(C)(C#N)CCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)O |
146,197,862 | CCN(C)/C=N/c1cc(C)c(N(C)c2ccc(SC)cc2)cc1Cl |
117,617,713 | [H]/N=[P+](\C)I |
20,653,365 | O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CN(CP(=O)(O)O)CP(=O)(O)O |
136,111,572 | COC(=O)c1ccc(-c2noc(-c3c(O)c4ccccc4[nH]c3=O)n2)cc1 |
67,490,172 | CCOC(=O)CC1CN=C(c2cc3cccc(NS(=O)(=O)c4ccccc4C(F)(F)F)c3[nH]2)S1 |
90,662,305 | CC(=O)OC1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@]2(Br)C1 |
126,117,250 | Cc1cc(C)nc(Sc2ccc([N+](=O)[O-])cc2C=Nc2sc3c(c2C#N)CCCC3)n1 |
130,390,780 | CCNc1nc(Nc2cc(F)c(C(O)N3CCOCC3)cc2OCCF)ncc1C(F)(F)F |
57,406,347 | COc1ccccc1-n1c(N)nc2ccc(-c3cnc(N)c(S(=O)(=O)Nc4ccccc4)c3)cc2c1=O |
132,045,517 | CCc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1 |
142,604,786 | C=C/C=C(C=C)/C(C=C)=C(/C=C)c1ccccc1.CC |
156,359,081 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6cccc(-c7ccnc8c7sc7nc9ccccc9nc78)c6)c5)c4)n3)cc2)cc1 |
25,465,966 | Cc1cc(C(C)(C)C)ccc1OC[C@H](O)CN1C(=O)CNC1=O |
44,513,974 | NC1=C(/C(N)=N\O)C2CCCN2C(=O)N1c1ccccc1 |
118,290,238 | CCOc1cccc(CC2(CN[C@@H]3C[C@H]3c3ccccc3)CCN(CCC(=O)O)CC2)c1 |
161,467,783 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CNc1cc(C(=O)O)ccc1O.CCCOc1ccc(C(=O)OC)cc1N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCC.COc1ccc(C(=O)N/C(N)=N/CCCO)cc1N(C/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C.COc1ccc(C(=O)N/C(N)=N/CCO)cc1N(C/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C.COc1ccc(C(=O)NCCc2cnc[nH]2)cc1N(C/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C |
170,320,018 | CC[C@H](C)C1C(=O)Nc2ncccc2N1C(=O)c1cnn(C)c1 |
66,730,808 | CC(C)(NS(=O)(=O)c1ccc(-c2c(C#N)c3c(F)cc(C4CC4)cc3n2-c2ncccn2)nc1)C(F)(F)F |
118,742,319 | CC(=O)N1CCCCC12CCCN(Cc1ccco1)C2 |
89,570,705 | Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(COC6CCCCO6)cc5)c5ccc(COC6CCCCO6)cc5)cc4)CCCCC3)cc2)cc1 |
87,229,720 | Cn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(C(=O)CCl)ccc3n(C)c21 |
51,935,979 | COC(=O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccccc1 |
165,054,630 | c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)cc(-c5ccccn5)n4)nc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5-c5ccccc5)cc(-c5ccccn5)n4)nc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccn4)nc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cn4)c3)c2)cc1 |
92,303,233 | CCCN(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)c1ccccc1 |
132,005,859 | CCC1CC[N+](C)(CC)C1 |
121,523,669 | C=CCCCCNC(=O)N1CC(NC(C)=O)C1 |
351,214 | N#CCCN(CCC#N)C(=O)c1cccnc1 |
10,551,722 | Cc1nc2cnccc2n1CC(=O)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12 |
21,345,006 | NC(Cc1cc(I)c(Oc2cccc(I)c2)c(I)c1)C(=O)O |
137,994,040 | O=C(Nc1nc(C(F)(F)F)cs1)N[C@H]1CC[C@@H](CO)C1 |
157,893,289 | C.Clc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2ccc(OCc3ccccc3)cc12.Oc1ccc(-c2c(Cl)c3cc(OCc4ccccc4)ccc3n2Cc2ccc(OCCN3CCCCC3)cc2)cc1.c1ccc(COc2ccc(-c3cc4cc(OCc5ccccc5)ccc4[nH]3)cc2)cc1 |
93,098,475 | CCCN1C(=O)N[C@@H](c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)C(C(=O)OCC(C)C)=C1C |
98,624,169 | CC(C)NC(=O)CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]2C1 |
158,134,676 | Cc1ccccc1/C=N\CC(C)(C)C/N=C\c1ccccc1Cl.Cl[Zn]Cl |
153,010,959 | Cc1nc(NCC2CC2)nc(N[C@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2ccccc2s1 |
146,293,084 | CN(c1ncccc1CNc1ncc(C(F)(F)F)c(Nc2ccc(NC(=O)c3cn(CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)n1)S(C)(=O)=O |
122,278 | CC1(C)CC(=O)C(Cl)C(=O)C1 |
69,306,623 | O=C(c1cc(Br)c(O)c(Br)c1)[C@@H]1C[C@H]1C(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1 |
145,732,911 | C#CC(C)(c1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O |
155,228,590 | CCCCCCCCCCCC[C@@H](OC(=O)CNC(=O)[C@@H](C)[C@H](C)O)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC |
137,467,211 | c1ccc(-c2ccc(-n3c4ccc(-c5ccc(-c6ccc(N7c8ccccc8Sc8ccccc87)cc6)cc5)cc4c4cc(-c5ccc(-c6ccc(N7c8ccccc8Sc8ccccc87)cc6)cc5)ccc43)cc2)cc1 |
68,173,318 | CC(C)(C)c1cccc2c1CCNCC2 |
88,425,281 | c1ccc(C[NH2+]CCOc2ccc3ccccc3c2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
160,904,019 | CN(C)CCNc1nnc(Nc2n[nH]c3ccccc23)cc1-c1ccc(Cl)cc1Cl.CN(C)CCOc1nnc(Nc2n[nH]c3ccccc23)cc1-c1ccccc1C(F)(F)F.Nc1nnc(Nc2n[nH]c3ccccc23)cc1-c1ccccc1C(F)(F)F |
58,816,570 | Cc1cc(NC(N)=O)cc(C)n1 |
11,717,807 | COc1cc(Nc2ccc(Cl)cc2Cl)cc2c1N(C)C[C@@H]1CNC[C@H]21 |
66,891,542 | CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCN(Cc2nc3ccccc3n2C)C1=O)S(=O)(=O)c1ccc(O)cc1 |
169,930,424 | COC(CO)C(C(O)C(OI)C(C)(C)C)C(C)(C)C |
95,982,491 | Cn1cccc1[C@H](O)CNC(=O)c1ccc(C(F)(F)F)cc1 |
11,270,150 | O=C(Nc1n[nH]c2ccccc12)N1CCC(O)(c2cc(C(F)(F)F)ccc2F)CC1 |
146,511,002 | N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(N2c3ccccc3C(c3ccccc3)(c3cccc4c3oc3ccccc34)c3ccccc32)c1 |
157,458,593 | CC(C)(C)CC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(C(C)(C)C)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)C[C@H](C(=O)NC(C)(C)C)C(c1ccccc1)c1ccccc1)C1CCCCC1.COc1cc(C(C)(C)C)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)... |
25,668,811 | Cc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)c(C)c1 |
67,498,969 | CCC/C=C/[C@@H]1CCC[C@@H](C)N1 |
69,548,084 | CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CNS(C)(=O)=O)C(O)C3O)c2n1 |
70,183,733 | O=C1CCC([N+](=O)[O-])C(CC(c2ccccc2)c2ccccc2)N1 |
155,410,388 | CN(C)C1CC(n2nnc(Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(OC(F)F)ccc4OC(F)F)n3)n2)C1 |
145,138,384 | CC(=O)C(CCCCNC(=O)CC(C)(C)OCCC(C)(C)S)NI |
68,737,434 | CC(C)N(CC(N)=O)c1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12 |
70,729,468 | CCNC(=O)CN1CCN(C(=O)c2sccc2Cl)CC1 |
15,169,096 | COc1ccc2c(-c3ccc(OCCN4CCCCC4)cc3)c(Cc3ccc(Cl)cc3)oc2c1 |
143,667,740 | CCOSC[C@@H](C)CCCSC(=O)c1ccccc1 |
57,337,094 | C=CCC12CCC3(C)O[C@]1(C)OO[C@]2(C)O3 |
162,094,947 | CC(=O)C(C)C.CC(=O)C(C)C.CC(C)C(=O)Nc1ccccc1.CC(C)C(=O)c1ccccc1.CC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCN(c2ncccn2)CC1.CC(C)Cc1ccccc1.CC(C)S(=O)(=O)c1ccccc1.CC(C)c1ccc(-c2nn[nH]n2)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccccn1.CC(C)c1cccs1.CC(C)c1ccncc1.CCCCC(=O)c1cccc(C(C)C)c1.[C-]#[N+]c1ccc(C(C)C)cc1 |
120,942,849 | C[C@H]1OCCN[C@@H]1C(=O)NCCOc1ccc(Cl)cn1 |
168,891,460 | CC(C)(C)CC/N=C(\N)c1ccc2c(c1)CCC(C(C)(ONC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O2 |
57,513,698 | CC(C)(NC(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)s1 |
163,229,038 | C1CCCCC1.CC.CN.CN(C)c1cccc(C=O)c1.CNN |
6,463,872 | CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1 |
54,649,480 | CO[C@H]1CN(C)C(=O)c2cccc(C#N)c2OC[C@H]2O[C@@H](CC[C@@H]2OC)CCN(C)C(=O)[C@H]1C |
160,324,461 | Cc1ccc(C)c(C#N)c1.Cc1ccc(CBr)c(C#N)c1.ClC(Cl)(Cl)Cl |
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