CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
97,627,030 | O=C(O)C1CC2(C1)CC1(C2)SCCCS1 |
145,462,951 | CC.COc1ccc2c(c1)C=C(C(=O)N1CC(C)N(C)C(C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(N)=O)nc21 |
90,209,122 | c1ccc(-c2cc(-c3ccccc3)nc(-c3cnc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cn3)n2)cc1 |
156,073,057 | CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)CCCCO |
140,679,055 | COc1ccc(CO[C@@H]2/C=C\[C@@H](C)[C@H](C)OC(=O)c3c(cc(N(CC4CCN(C(=O)OC(C)(C)C)CC4)C(=O)OC(C)(C)C)cc3O[Si](C)(C)C(C)(C)C)CCC[C@@H]3OC(C)(C)O[C@@H]32)cc1 |
872,607 | CC1=NNC(=O)C1=Cc1c(C)[nH]n(-c2ccccc2)c1=O |
67,066,795 | C[C@@H](Nc1ccccc1)C(=O)NC1CCCN(c2ncnc3[nH]ccc23)C1 |
9,103,629 | COc1ccccc1NC(=O)CNc1ccccc1C(=O)NCc1ccco1 |
125,858,472 | Cc1ccc(N2C(=O)[C@@H](/C=C3/C(=O)NC(=S)N(c4ccccc4F)C3=O)C(=O)NC2=S)cc1C |
169,427,329 | CC=O.CCC=O.NC(=S)N=C(N)N.NC(N)=Nc1nccs1 |
8,061,904 | Cc1ccc([C@@H](C)NC(=O)c2ccnn2C)c(C)c1 |
132,041,859 | CCC(C#N)C(N(C)C)N(C)C |
170,670,683 | CCOC(=O)c1nn(C)c(C2CCC(OC)CC2)c1/N=N/c1ccccc1 |
4,385,425 | CCc1ccc(C(C)=NNC(=O)c2cc(C3CC3)nc3ccc(Br)cc23)cc1 |
11,955,517 | O=C(NNc1cccc2ncccc12)C1(C2CCCCC2)CC1 |
164,605,497 | N#Cc1cc(-c2ccn3nc(NC(=O)C4CC4)cc3c2)c(OCC2(O)CCCC2)cn1 |
20,592,207 | O=C(N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1)[C@H](CS(=O)(=O)Cc1ccccn1)NC(=O)N1CCOCC1 |
125,009,766 | Cc1cn(C)c([C@@H]2CCCN(C(=O)c3ccnc(N4CCCC4)c3)C2)n1 |
99,775,226 | CCC1(NC(=O)CCc2nc3sc(C)c(C)c3c(=O)[nH]2)CCC1 |
117,711,069 | CN(CCC/C=C(\F)c1cn(-c2ccc(Cl)cc2Cl)c2c1CCOc1cc(S(=O)(=O)O)sc1-2)CCC/C=C(\F)c1cn(-c2ccc(Cl)cc2Cl)c2c1CCOc1cc(S(=O)(=O)O)sc1-2 |
160,022,608 | CC(C)(C)[Si](C)(C)OCCCCCCC(O)(CCCCO)CCCCCCO[Si](C)(C)C(C)(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCC(O)(CCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCCCOC(=O)C1CCN(C)CC1.CN1CCC(C(=O)OCCCCC(O)(CCCCCCO)CCCCCCO)CC1.CN1CCC(C(=O)OCCCCC(O)(CCCCCCO[Si](C)(C)C(C)(C)C)CCCCCCO[Si](C)(C)C(C)(C)C)CC1 |
54,554,716 | Nc1ncnc2nc(-c3ccccc3C3CCNC3)cc(-c3cc(Br)cs3)c12 |
53,890,712 | c1ccc(OCc2ccon2)cc1 |
132,127,127 | C#C/C=C(\C=C/CC1C=CC(OC)=CC1)OC |
157,911,332 | C#Cc1ccc2c(c1)n(Cc1ccccc1)c(C)[n+]2Cc1ccccc1.Cc1cc(C)c(-n2c(C)c(CCCCc3c(C)n(-c4c(C)cc(Br)cc4C)c(C)[n+]3-c3c(C)cc(Br)cc3C)[n+](-c3c(C)cc(Br)cc3C)c2C)c(C)c1.Cc1n(Cc2ccccc2)c2cc(C#Cc3ccc4c(c3)n(Cc3ccccc3)c(C)[n+]4Cc3ccccc3)ccc2[n+]1Cc1ccccc1 |
134,534,748 | COc1cccc(OC)c1-n1c(N[S+]([O-])C2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccccc1 |
67,474,203 | CCOc1nc(NCc2ccc(O)cc2)nc(Nc2ccc(C(=O)OC)c(O)c2)n1 |
163,903,008 | C=C(O)/C=C(\CC)OC(=O)C(C)(N)CCc1ccccc1 |
87,133,911 | CCC1(OCC(C)NC(=O)c2ccc(OC)c(OCCCO)c2)C=CC=C2NC(C)=C(C(=O)O)C(N)=C21 |
124,128,431 | COCC1Cc2[nH]c3c(C#N)c(C)cc(=O)n3c2CC1CS(=O)(=O)O |
146,400,536 | C/N=C/C(C1=CNC2C=C/C(=N/C(N)=C/C(=C\N)C(C)C)NC2=C1)=C(\N)COc1ccc(OC)cc1 |
146,562,532 | C=CCCC(=O)N[C@@H](COCc1ccccc1)C(=O)O[C@@H]1C(CCOP(=O)(O)[C@@H]2C(COP(=O)(O)O)OC(n3ccc(N)nc3=O)[C@@H]2O)OC[C@]1(O)n1cnc2c(N)ncnc21 |
95,223,073 | C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O |
163,882,298 | C=CC(=O)N1CC[C@@](O)(C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC#N)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1 |
157,755,206 | CN1[CH]N(c2ccc3c4ccccc4n(-c4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3c2)c2cncnc21.CN1[CH]N(c2ccc3c4ccccc4n(-c4cccc(-n5c6ccccc6c6cccnc65)c4)c3c2)c2nccnc21.CN1[CH]N(c2ccc3c4ccccc4n(-c4cccc(Oc5ccccn5)c4)c3c2)c2ccnnc21.CN1[CH]N(c2cccc(-n3c4ccccc4c4ccc(-c5ccccn5)cc43)c2)c2ncccc21.[Pt].[Pt].[Pt].[Pt] |
129,348,703 | O=C([C@H]1CCCC(F)(F)C1)N1CC(n2ccnn2)C1 |
91,517,748 | CNC1CCc2ccc(C(=O)N3CCC4(CC3)CCN(c3ccc(C(F)(F)F)cc3)CC4)cc21 |
126,120,632 | COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 |
156,946,187 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC |
9,193,896 | CCc1ccc([C@H](NC(=O)COc2ccccc2[N+](=O)[O-])c2cccs2)cc1 |
89,037,020 | CCC(NC(=O)N1CC(NOc2ccccc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cc(C(=O)O)ccn1 |
51,941,590 | O=C(NCCOc1cccc(F)c1)[C@H]1CCCO1 |
87,068,694 | O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 |
160,372,663 | CC(C)(CCCC1CCCC(c2ccccc2C2CCCC(CCCC(C)(C)C(=O)O)C2O)C1O)C(=O)O.CC(C)(CO)CCCC1CCCC(c2ccccc2C2CCCC(CCCC(C)(C)C(=O)O)C2O)C1O.CC(C)(CO)CCCC1CCCC(c2ccccc2C2CCCC(CCCC(C)(C)CO)C2O)C1O |
100,493,986 | COC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 |
12,049,568 | Cc1ccc(NC(=O)c2ccno2)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1 |
168,751,524 | CC(C)(C)c1ccnc(-n2c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3c3ccc(Oc4cccc(N5[CH]N(CCc6ccc(C(C)(C)C)cc6-c6ccccc6)c6ccc(C(C)(C)C)cc65)c4)cc32)c1.[Pt] |
166,083,083 | CCC(C)c1nn(C)c(C(C)(C)C)c1O |
143,886,408 | C=C/C(=C\C=C(/C)OC(C)C)N1C(=O)CC(Cc2ccc(/C(=C/C=C\C)C(C=C)/C(=N/O)NC=O)cc2)=C(CCC)N=C1CC |
610,698 | COC(=O)C=Cc1cccc(Br)c1 |
166,572,782 | Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC(CO)(CO)CC4)c4c3C[C@H]3C[C@@H]43)CC2)c1C |
59,219,470 | c1ccc2c(c1)CCc1ccccc1N2c1ccc2c(-c3cccc4sc5ccccc5c34)c3cc(N4c5ccccc5CCc5ccccc54)ccc3c(-c3cccc4sc5ccccc5c34)c2c1 |
165,357,618 | Cc1ccc2c(c1C#N)N=NC2 |
161,958,685 | C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CN(C)C(=O)C(F)(F)F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CN)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNC(=O)C(F)(F)F)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNC)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O |
89,205,680 | NC1=CCC(Cl)C(S(N)(=O)=O)=C1O |
17,027,418 | Cc1cc(OCC(=O)NCc2ccc(-c3nn4cnnc4s3)cc2)ccc1Cl |
58,769,455 | Clc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1Cl |
156,403,367 | Cc1cc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(C)c(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)c2C)cc(C)c1O[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1N(C)C |
92,442,489 | CCOc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)ccc1OC |
140,070,159 | N#Cc1c(-c2ccccc2C(N)=O)nc2ccc(N3CCOCC3)cc2c1NCc1ccccc1 |
51,127,406 | O=C(NC1CCN(CC2CCCCC2)CC1)c1ccc(F)cc1F |
49,853,355 | CN(C)c1ccc(/C=C/C(=O)Nc2cccc([S+](=O)([O-])Nc3ccccc3F)c2)cc1 |
70,592,305 | NC(N)=NN=CC1c2ccccc2C(C=NN=C(N)N)c2ccccc21 |
67,184,934 | NC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCC2)C(=O)CO)c1 |
92,887,307 | CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cc(C)ccc2C)C1 |
69,343,671 | CCCCCCCCCCc1c(C(=O)O)ccc(O)c1CCCCCC |
135,956,495 | Cc1sc2nc(CS[C@@H](C)C(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)[nH]c(=O)c2c1C |
71,205,879 | c1nc(-c2cnn(C3CN(C4CCN(Cc5ccc6c(c5)OCCO6)CC4)C3)c2)c2cc[nH]c2n1 |
166,500,195 | CCn1nc([C@H](c2cn3ncc([C@H](NC(=O)CC4CC(F)(F)C4)C4CC4)cc3n2)C2CCC(F)(F)CC2)cc1C(N)=O |
69,250,552 | COc1cc(OC)c(S(=O)(=O)Nc2ccccc2)cc1-c1n[nH]c(=O)n1-c1ccccc1Cl |
41,076,298 | COc1ccc(C)cc1N1/C(=N/C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21 |
117,839,067 | CCOc1cc(C)ccc1OCCN[C@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2 |
92,552,401 | CC(C)(C)c1[nH]c2ncccc2c1CN1CCC[C@H](CN2CCCC2=O)C1 |
166,895,425 | C1=c2cc3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3cc2=CCC1 |
44,294,367 | C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C=C(\CC)C(N)=O)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O |
132,269,250 | C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc(OC(=O)C(=C)C)c(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2/C=N/Nc2cccc3ccccc23)cc1 |
155,082,775 | CCCOC(=O)NCCCCl |
2,928,634 | CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1ccc([N+](=O)[O-])cc1 |
160,058,187 | CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)CCN2C(=O)C=CC2=O)cc1.CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CO)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C... |
142,798,424 | FC(F)(F)c1ccc(N2CNCN2)cc1 |
7,688,487 | O=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H]1CCCc2ccccc21 |
88,491,920 | Nc1c(Br)cc(/C=N\O)cc1Br |
121,343,008 | Cc1ccc2c(oc3c4c(ccc32)C(C)(C)c2ncccc2-4)c1-c1ccccn1 |
157,926,407 | COC(=O)C[C@H](C(=O)NN(Cc1c(F)cc(C(N)=CC=NC(F)F)cc1F)C[C@H](O)[C@H](Cc1ccc(C#Cc2ccc(N3CC4CC(C3)N4C3COC3)nc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)C(C)(C)C.COC(=O)C[C@H](C(=O)NN(Cc1c(F)cc(C(N)=CC=NC(F)F)cc1F)C[C@H](O)[C@H](Cc1ccc(C#Cc2ccc(N3CCN4CCOC[C@H]4C3)nc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)C(C)(C)C |
68,201,330 | CCOC(=O)c1ccc2c(c1)CC(C(C)(C)C)N(C(=O)N1CCCCC1)CC2 |
145,619,730 | COc1ccc(-n2c(=O)c(Cl)c([C@@]34CC[C@]5(C)C(CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(O)C4)n2CCN(C)C)cn1 |
6,291,443 | CC(/C=C/c1ccccc1)=N/NC(=O)c1ccccn1 |
1,247,680 | N#CC1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 |
92,652,626 | O=C(Oc1ccc(Br)cc1/C=N\NC(=O)[C@H]1COc2ccccc2O1)c1ccccc1Cl |
379,940 | O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccccc1 |
168,090,755 | [C-]#[N+]c1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3CCC(O)CC3)n(C)c2C)ccc1F |
59,809,792 | CCOP(=O)(CONC(=O)OC(C)(C)C)OCC |
17,962,781 | COc1cccc(CC2(O)CCCCCC2CN2CCN(C)CC2)c1 |
52,909,172 | Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@@H]1CN2CCC[C@@H]2CO1 |
38,835,045 | O=C(CSc1nc2ncccc2c(=O)n1-c1ccccc1)NCCC1=CCCCC1 |
165,382,174 | c1ccc(-c2nc(-c3ccc4c(c3)oc3cc(-c5ccc6c(c5)Sc5ccccc5O6)ccc34)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)n2)cc1 |
137,104,921 | Clc1cccc(C/N=C2\Nc3ccc(Br)cc3NC23CCOCC3)c1 |
124,374,854 | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(Br)cc2)cc1 |
54,694,817 | Cn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCOC(=O)C2CCCCC2)c(O)c2ccccc21 |
132,154,620 | COc1ccc(CN(c2cscn2)S(=O)(=O)c2cc(C)c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc2F)cc1 |
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