CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
54,579,623 | O=C(Cn1c(=O)n2nc(-c3ccccc3)nc2c2ccccc21)NCc1ccccc1 |
121,260,526 | c1ccc(C(c2ccc3c(ccc4ccccc43)c2)c2ccc3c(c2)c2ccccc2c2c4ccc(N(c5ccccc5)c5ccc6c(ccc7ccccc76)c5)cc4sc32)cc1 |
154,399,679 | O=C(Oc1ccccc1)C1=CNc2ccccc2C1 |
125,055,109 | Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 |
159,677,571 | BrB(Br)Br.CB(O)O.COc1cc(-c2ccc(C#N)cc2)c2[nH]c(-c3ccc(OC)c(F)c3)cc(=O)c2c1.COc1cc(-c2ccc(C#N)cc2)c2nc(-c3ccc(OC)c(F)c3)cc(Cl)c2c1.COc1cc(Br)c2[nH]c(-c3ccc(OC)c(F)c3)cc(=O)c2c1.N#Cc1ccc(-c2cc(O)cc3c(Cl)cc(-c4ccc(O)c(F)c4)nc23)cc1.O=P(Cl)(Cl)Cl.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2cc... |
155,727,417 | C=C/C(=C1/C=CC(C2COCCO2)=CN1C)c1cc(C=C)c(C(=O)CC)c(OC)c1.CC(C)F |
13,385,791 | CC(=O)Nc1nc2ccc(Cl)cc2n2c(C)nnc12 |
76,764,324 | C#CCN1CCC[C@@H](C)C1 |
143,230,030 | C=CCOC(=O)CC(C)(C)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@@H]2C4C(C(=C)C)CCC4(c4nn[nH]n4)CC[C@]23C)C1(C)C |
126,272,321 | Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(C)c1 |
59,259,978 | c1ccc(-c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(-c5nc6ccccc6nc5-c5ccccc5)cc4)ccc2n3-c2ccccc2)cc1 |
77,334,786 | CCOC(=O)C1(NC(=O)C(N)Cc2c[nH]c3ccccc23)CCCCC1 |
68,203,789 | [H]/N=N/c1ccc(-c2ccc(/N=N/[H])c(OC)c2)cc1C |
11,238,147 | O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12 |
100,611,532 | COc1cccc(CNc2ccc3c(c2)CCN3C(=O)c2ccoc2)n1 |
17,236,085 | CCCn1c(CN2CCN(C)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 |
543,037 | O=c1oc2cc([N+](=O)[O-])c(O)cc2s1 |
122,186,649 | Cc1ccc(-c2cnc(C3(NCc4ccncc4)CCCC3)[nH]2)cc1 |
67,079,219 | CCOC(=O)c1cn(CCF)cc1N |
95,838,618 | CCc1nccn1-c1cccc(C2CCN(CCc3ccccc3)CC2)n1 |
158,913,381 | COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc34)ccn2)ccc1C(=O)CCCCN1CCN(C)CC1 |
87,118,250 | COC1C(C(=O)OC(C)C)=C(O)C(C(C)(C)C)=C(C)C1(C)/C=C/C(=O)c1ccc(Cl)cc1O |
140,849,965 | CC(N)COCC(C)OCCOCC(C)NC[Si](C)(C)C |
142,697,103 | C=CC(=O)OCC12CC3CC(O)(C1)CC(C(=O)O)(C3)C2 |
164,952,301 | CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@@H]1C(=O)NO.COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1 |
91,798,189 | COc1cc(C(=O)NCCN2CCCC2=O)ccc1F |
136,734,008 | Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)n1 |
155,107,105 | CC1CCC/C(=C/C=C2\CCCC3(C)C(CCCC(C)(F)C(C)(C)O)CCC23)C1 |
140,700,446 | O=C(O)C1CNCCN1C(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 |
118,259,759 | CC(C)(C)OP(=O)(SCCOC(=O)C(C)(C)CCN1CCOCC1)SC(C)(C)C |
163,817,795 | N[N+]1(N)OCCCO1 |
87,602,253 | CNC(=O)c1ccc2cc(-c3nc(NCCCC4CCN(CCF)CC4)ncc3C)sc2c1 |
41,157,490 | CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)c2ccccc2O1 |
161,813,647 | CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N(C(COC(=O)CC2(C)CC2)c2ccc(Cl)c(N)c2)C1=O.CC(C)(C)C[C@]1(c2ccc3nc(C4CC4)ccc3c2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O |
130,304,308 | c1ccc(-n2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c(-c6ccc7c(c6)-c6cccc8cccc-7c68)cccc45)ccc3c3ccc4ccccc4c32)cc1 |
4,040,513 | O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccc2c(c1)OCO2 |
117,989,874 | c1ccc(-n2ccc3c(-c4cccc(-c5ccc6ccccc6c5)c4)nc(-n4c5ccccc5c5ccccc54)nc32)cc1 |
64,359,742 | CC(C)CCN(C(=O)CCC(CCN)C(C)(C)C)C1CC1 |
166,746,994 | COC1(OC)C(C)CCCC1(C)O |
42,520,601 | CCn1ccnc1CNC(=O)C[C@H](c1ccccc1)c1cccc(Cl)c1 |
117,630,207 | O=Cc1c(-c2ncccn2)ccc(F)c1N1C[C@@H]2CC[C@H]1[C@H](Oc1ccc(Br)cn1)C2 |
157,244,253 | CC(=S)N(C)c1cn(-c2cccnc2)nc1C |
126,522,190 | N#CC1(Nc2c#cc(Oc3cncnc3)cc2)CCC1 |
100,055,804 | CCc1ccc(N([C@@H](C)C(=O)NCc2cccc(OC(C)C)c2)S(C)(=O)=O)cc1 |
88,938,647 | CNC(=O)c1ccccc1Nc1nc(Cl)ncc1I |
159,996,794 | COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CC3C(=O)N(C(=O)CC(c4ccccc4)c4ccccc4)[C@@H]3C#N)ccn2)cc1 |
89,289,593 | N/C(=N\c1ccc(F)c(Cl)c1)c1ccno1 |
57,445,755 | O=C(c1csc(Cc2ccccc2)n1)N1CCC(O)(c2ccccc2)C2CCCCC21 |
69,570,155 | COc1cc(C2(O)CC3CCC(C2)N3C(C)c2ccc(OC)c(C)c2C)ccc1Cl |
134,595,047 | C=CCOC(=O)N1c2cc(C)c(C)cc2C(=O)N2CC[C@@H](O)C[C@H]2C1OC1CCCCO1 |
17,486,371 | COc1ccc(OCC(=O)Nc2nc(-c3ccc(CNC(C)=O)cc3)cs2)cc1 |
88,747,807 | O=P(O)(O)OCC(CO)(CO)CCBr |
142,048,619 | Cc1cn(-c2nc(N)c(F)cc2F)c2c(C)c(F)c(F)cc2c1=O |
68,393,709 | O=C(Nc1csc(-c2cc3cccc(-c4ccn[nH]4)c3o2)c1C(=O)O)c1cc2c(o1)=CCCC=2 |
90,028,535 | Cc1ccc(-n2ncc(C3=NNNN3Cc3ccc([N+](=O)[O-])cc3)c2SCc2ccccc2)cc1 |
155,159,017 | CCCC(C)(C)C(=O)/C=C\C(=O)OCC |
37,673,348 | COc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1OC |
20,561,785 | C=C[Si](C)(C=C)CCCN |
137,536,916 | COc1cc2ncnc(N3CCC(CCNS(=O)(=O)NC(C)=O)CC3)c2cc1OC |
10,111,605 | CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O |
68,832,984 | C(=C1CC[n+]2ccccc21)c1ccncc1 |
134,802,363 | O=C(NCc1ccc(Cl)cc1)C1CN(C2CCCC2)C(=O)N1 |
58,081,915 | COc1ccc(CCCC(=O)c2ccccc2)cc1OC |
131,817,945 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
11,577,674 | N#CCNC(=O)[C@H](Cc1cc(Cl)c(O)c(Cl)c1)NC(=O)c1ccc(N2CCC(N3CCOCC3)CC2)cc1 |
42,099,703 | O=C(NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21)C12CC3CC(CC(C3)C1)C2 |
57,071,292 | C=CCOC(=O)C1SC(=O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12 |
161,820,751 | O=C([O-])CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.O=C([O-])CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.O=C([O-])CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Sb+3] |
118,564,539 | Cc1nc(Nc2ccccc2)sc1C(=O)C(C)C |
138,600,859 | Nc1nccn2c(C3CC[C@H]4CCCC(=O)N4C3)nc(Br)c12 |
156,116,513 | Clc1ncnc(NCC2CC3(C2)OCCO3)c1-c1ccc(Oc2ccccc2)cc1 |
46,841,433 | COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c2c1C(C)(C)CO2 |
92,608,422 | CN1CCN(CC2CC2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O |
140,912,938 | Cn1nc2c(c1C(=O)N1CCOC[C@H]1CNC(=O)c1ccc(-c3noc(C(F)(F)F)n3)cc1)CCCC2 |
100,531,771 | C=CCN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc2ccccc2c1 |
69,946,088 | COc1cc(F)ccc1C1CCC(N2CC[C@@H](N)C2)CC1 |
3,214,562 | CCN(CC)C(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C)c1C |
137,521,489 | CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCCCN5CCOCC5)c([N+](=O)[O-])c4)c(N4CCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1 |
126,083,083 | N#C/C(=C\c1cc(Cl)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 |
141,532,637 | O=c1nc(N2CCC3(CC2)CN(Cc2ccc(C(F)(F)F)cc2)C3)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 |
87,325,611 | CCCCP(C)(CCCC)(CCCC)OS(=O)(=O)c1cc(C(=O)O)cc(C(=O)O)c1 |
77,993,002 | Cc1cc(C(N)=NO)c(-c2cc(F)ccc2C)c(-c2ccc(O)cc2)c1 |
124,594,966 | O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccccc1 |
19,981,051 | C/C(=C\CC#N)Cc1ccc(C)cc1 |
97,579,205 | CC[C@@H](NC(=O)Nc1ccccc1CC(=O)N(C)C)c1ccncc1 |
8,345,793 | CC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3ccc(F)cc3Cl)CC2)cc1 |
100,194,701 | CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 |
5,048,491 | CC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 |
22,050,881 | Nc1ccn(Cc2cccc(F)c2)c(=O)c1Br |
59,131,554 | CCOC(=O)[C@H](C)OP(=O)(CCOCc1ccccc1)Oc1ccccc1 |
49,665,105 | COc1cc(-c2noc(Cc3nnc(-c4ccc(F)cc4)o3)n2)cc(OC)c1OC |
161,206,096 | CC(=NCS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)Cc1ccccc1S2.CC(c1cncc(C#N)c1)c1ccc2c(c1)Cc1ccccc1S2.[C-]#[N+]c1cncc(B(O)O)c1 |
4,065,121 | CCOC(=O)c1ccc2c(c1)N(Cc1ccccc1C)C(=O)CS2 |
67,911,992 | CC1(C)CNC(C(NC(=O)Cc2ccccc2)C(N)=O)S1 |
60,090,836 | C=C(C)C1(C)CCC(COC(C)=O)CC1 |
130,368,118 | CC1(OC(=O)C(C)(C)CI)CCCO1 |
139,311,167 | Cc1nn(CC23CCCC(C2)C(N)CC3)c2c1CN(c1ccnc3[nH]ncc13)CC2 |
1,924,642 | Cc1cccc(Cn2cc(/C=C(/C#N)C(=O)NCCc3c[nH]c4ccccc34)c3ccccc32)c1 |
145,636,596 | C=Cc1nccc(NC(=O)c2ccc(C)cc2)c1N=C.CC |
88,662,720 | CC1NCCC=C1c1csc(N)n1 |
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