CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
388,399 | Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2CP(=O)(O)O)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(CP(=O)(O)O)cc4CP(=O)(O)O)ccc3C)c2)c1 |
54,684,800 | CCCCn1c(=O)c(C(=O)NCc2ccc(OC)c(OC)c2)c(O)c2ccccc21 |
47,031,625 | O=C(NCc1cccnc1Oc1cccc(F)c1)c1cc(Cl)c2c(c1)OCCCO2 |
89,611,884 | CC(=O)c1c(C2CCC(O)(CO)CC2)nc2c(-c3ccc(-c4cccc(C(=O)O)c4)nc3)cnn2c1N |
134,830,401 | Clc1cc2c(I)cnc(Cl)c2cn1 |
69,460,562 | COC(=O)C1(c2ccc(F)cc2F)CCC(N(C(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)C2CC2)CC1 |
100,615,134 | CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 |
123,731,767 | C=C1CCC(Cn2cnc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1 |
88,351,398 | N[C@H](C=O)[C@H](O)CCl |
94,156,775 | CN(C)[C@@H](CNC(=O)C1CCN(C(N)=O)CC1)c1cccs1 |
89,144,972 | COc1ccccc1Oc1c(OC)nc(-c2ccncc2)nc1N(C(C)(C)OC(=O)CCCCCC(CON(O)O)ON(O)O)S(=O)(=O)c1ccc(C)cn1 |
143,881,850 | C=Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(I)cc5)cc4)nc(-c4ccc(-c5ccc(CCCC)cc5)cc4)c3)cc2)cc1 |
149,439,312 | OCc1ccc(-c2cc(N3CCOCC3)nc3c(C4=CC=NC4)nccc23)s1 |
21,889,655 | CP(=O)([O-])[O-].O=C(O[Al+]OC(=O)C(F)(F)F)C(F)(F)F.O=C(O[Al+]OC(=O)C(F)(F)F)C(F)(F)F |
124,036,056 | C=C(C)c1ccc([SiH](CCOC(C)(C)C)c2ccccc2)cc1 |
140,744,677 | [C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n3ccnc3c2-c2ccc(N(C)C(=O)OC)cc2)cc1 |
142,325,107 | CN(C)C(=O)c1ccc(SC2CCC3(CC2)CCN(C(=O)[C@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)CC3)cc1Cl |
167,399,298 | Cc1cc2c(cc1C)[N@+]1(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)[CH-][N@@+]2(c2ccccc2)C1.[Pt] |
160,392,455 | CC(N)C(=O)NC(C)C(=O)C1CCCC1C(=O)NC(C(=O)CC(C)C(=O)NC(C)C(=O)CCCS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1)C(C)C |
59,723,245 | O=C1NCCn2nc(-c3ccnc(-c4cccc(F)c4)n3)cc21 |
60,029,681 | CC(/C=C/C=C1/N(CCCCS(=O)(=O)O)c2cc(-c3ccccc3)ccc2C1(C)C)=C\C=C\C1=[N+](CCC(=O)O)c2ccc(SOOO)cc2C1(C)C |
95,390,808 | Cc1cnc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)s1 |
20,075,906 | CCCC1CCC(c2ccc(-c3ccc(C4CCC(C)(C(=O)OC)CC4)cc3)cc2)CC1 |
138,469,760 | COC(=O)c1ccc(NC(=O)Nc2ccc(NC(=O)OC(C)(C)C)cc2)cc1 |
5,049,914 | CC(=NNC(=S)Nc1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2 |
68,271,155 | C=C1CCC(=O)N1OC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)CCCCCC2(c3ccccc3)C(=O)NC(=O)NC2=O)cc1 |
163,698,189 | CCCCCCc1ccc(C2=CCC(C)(B3OC(C)(C)C(C)(C)O3)S2)s1 |
124,179,407 | COC(=O)c1nc2n(n1)CCCC2c1ccccc1 |
138,540,420 | O=C([C@@H]1CCN(Cc2cnccn2)C[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1 |
118,907,135 | CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C3(CO)CC3)C2=O)c1 |
70,711,324 | O=C(CN1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1)NCc1cccs1 |
1,387,246 | CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 |
118,367,361 | C[C@@H]1CN(C(=O)c2cccc(-c3ccco3)c2)C[C@H](C)N1Cc1ccc(C(=O)NO)cc1 |
42,449,333 | CCn1nc(C)cc1C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccccc3)c2C(=O)OC)C1 |
167,711,994 | CCOc1c(Cc2ncc(CC)nc2C(=O)O)cccc1C1=CCOCC1 |
137,635,316 | Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OC(=O)c1ccc(F)cc1)CC(=O)N2 |
89,171,162 | CC(NC(=O)[C@@H](C)CO)C(=O)NC(C(N)=O)C(C)C |
89,762,081 | O=C(Oc1ccc2ccc3c4ccccc4ccc3c2c1)C(F)(F)C1CC=CC1 |
163,459,035 | COc1nc(C#N)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CCCC3)[C@@H](C3(C)C=CC=CC3)[C@]1(c1ccc(C#N)cc1)O2 |
158,969,176 | CC.CC.[CH]c1ccccc1CC1CCNCC1.[Y] |
97,063,640 | C[C@H](C(=O)NC1CC1)N1CCN(CC2CCC2)CC1 |
26,006,696 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)cc1 |
21,031,679 | CCCCC(C)N1CCCCC1C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)C |
97,058,630 | CCOc1ccccc1-c1noc(CN2C[C@H](CNC(=O)OC(C)(C)C)C[C@@H]2C)n1 |
40,787,659 | C[C@H]1CN(c2ccc(N)cc2C(F)(F)F)C[C@H](C)N1 |
66,761,684 | COCCCc1cc(CN(C(=O)C(CNC(=O)OC(C)(C)C)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(N(CC(C)(C)C(N)=O)C(=O)O)c1 |
138,566,804 | CC(=O)C1CCC2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C |
134,431,171 | CC1c2ccccc2CCCN1C(C)(C)C |
141,249,668 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=C=O)C=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C |
12,858,399 | COCCN=[N+]=[N-] |
58,326,169 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C(C=O)C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)O)O1 |
143,787,826 | C=C(F)/C=C(\C(=C)OC)c1cc(NC(=O)C2CNC(=O)C2)ncn1 |
67,775,293 | COc1ccc(OCC2CC2)c(-c2ccnc3c(C(=O)NC4CCN(C(=O)O)CC4)c(C)[nH]c23)c1 |
21,833,364 | CCCN1CCN(c2ccc(C(=O)NCCCCCCCCCCCCCCCCOS(C)(=O)=O)cn2)CC1 |
167,436,163 | COC[C@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC(F)(F)F)o2)CN1C#N |
4,377,223 | CCCCC(=O)Nc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1 |
156,950,076 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
153,602,892 | CC(C)(O)CCOc1ccc(-c2cn(-c3ccc(NO)nc3)c3nc[nH]c(=O)c23)cc1 |
70,952,976 | O=C([C@@H]1CCCNC1)N(Cc1nccc2ccccc12)C1CC1 |
164,075,695 | C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)=O)[C@]2(C)C(C)CC[C@]3(CCC(O)[C@H]32)[C@@H](C)[C@@H]1O |
170,207,000 | O=C(CCCN1CCCCC1)Nc1ccc(O[C@H]2C[C@]34C[C@H]3CCC4[C@@H]3CCc4cc(O)ccc4[C@@H]23)cc1C(F)(F)F |
89,822,009 | CCC(O)(CC)[C@@H](O)CO |
73,354,186 | [H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C=C)[C@H]3[C@@H]3CCCN32)cc1 |
129,491,790 | CC(=O)N[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)c2ncoc2C)C1 |
170,926,825 | Oc1c(-c2cccc3ccccc23)ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccc5ccccc5c4c3)n2)c1-c1ccccc1 |
141,067,825 | CCOC1=CC(=O)C12CCC(=O)CC2 |
138,574,819 | Cc1ccc(CN2CCC(CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1 |
121,305,439 | CCC(Nc1ncnc2nc[nH]c12)c1cc2ccccn2c(=O)c1-c1ccccc1 |
88,814,392 | CCCCOc1cc(C2C=c3ccccc3=N2)ccc1OS(=O)(=O)c1ccccc1 |
146,464,807 | Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CCC[C@@H]4C#N)ncc3c(N)c2F)cnc2c1NCCO2 |
126,370,979 | CCOc1cc(/C=N\NC(=O)c2ccc(C)cc2)cc(I)c1OCC |
110,157,693 | COc1cccc([C@H]2C[C@@](O)(CNC(=O)c3cncc(C)c3)[C@H](O)[C@@H](C)O2)c1 |
125,599,941 | COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1 |
145,343,938 | OB(O)c1cnc2c(c1)CCN2CCc1ccccc1Cl |
17,013,570 | COc1ccc(-c2nonc2NC(=O)COc2cccc(C)c2)cc1C |
66,790,990 | CNc1cn2ccccc2n1 |
91,762,301 | CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1nc2ccccc2[nH]c1=O |
88,789,111 | COc1c(N)cccc1S(=O)(=O)OC(=O)CC(C)=O |
44,365,862 | Clc1ccc2c(/C=N/NC3=NCCN3)c3ccccc3c(/C=N/NC3=NCCN3)c2c1 |
1,394,416 | C=CCN1C(=O)/C(=C/c2c(N3CCN(CC)CC3)nc3c(C)cccn3c2=O)SC1=S |
130,427,716 | C=C1N=CN=C(N(C)c2ccccc2)N1N(C)C |
155,047,484 | c1ccn2c(-c3c[nH]cc3-c3ccc4c5c3ccn5CCNC4)cnc2c1 |
58,319,049 | COC(=O)c1ccc(C2=NOC(c3cc(C)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Cl |
140,642,210 | O=C(NCCCOCCCNC(=O)OCc1ccccc1)OCc1ccccc1 |
26,447,503 | CN(C)Cc1ccc(CNC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1 |
2,834,422 | CC1CCC(C(C)C)C(OC(=O)Cn2c[n+](C)c3ccccc32)C1 |
124,745,135 | C[C@@H]1CC[C@H]1Cn1cc(Br)c(N)n1 |
126,599,206 | CN1CCCCCCCCCC1C1CCCCCCCC/C=N\1 |
138,696,113 | COc1ccc(Nc2nc(Nc3cc(OCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c(OC)cc3C)ncc2Cl)c(NS(C)(=O)=O)c1 |
58,243,669 | CCn1c(C2CCc3[nH]ncc3C2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F |
95,383,129 | CC(C)COC[C@H](NC(=O)CSCc1ccccn1)c1ccco1 |
59,149,634 | O=C(/C=C/c1ccc(Oc2ccccc2)nc1)Nc1ccccc1 |
71,918,110 | COC(=O)[C@@H](NCc1cn2ccccc2n1)C(C)(C)C |
113,258 | N#CCCN(CCN1C(=O)CCC1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 |
146,333,314 | CC1(COc2ccnc3[nH]cc(C4CCN(S(C)(=O)=O)CC4)c23)CCNCC1 |
139,531,265 | COC(=O)C(c1cc(OCCOC2CCCCO2)no1)C(C)C |
129,236,759 | O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CN(CO[P+](=O)O)CC(O)CO)CCN(CC(=O)O)CC1 |
30,276,514 | CCCOc1ccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(C)(=O)=O)cc1 |
163,361,892 | COC(=O)CNC(=O)c1ccc(C#N)c(CON=C(C)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1 |
53,919,283 | CCOc1c(N[C@@H]2C[C@H]2c2ccc(OC)c(OC3CCCC3)c2)c(=O)c1=O |
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