CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
69,100,811 | CN(C)CCOC(=O)Nc1ccc(C(=O)N(N)c2cccc(-c3ccc(Cl)s3)c2)cc1 |
23,146,993 | COCOc1cc(OCOC)c(-c2ccccc2)c(CC(=O)NC2CCN(Cc3ccccc3)CC2)c1Br |
118,315,982 | c1ccc(-n2c3ccccc3c3ccc4ccn(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)c4c32)cc1 |
142,283,473 | CC1=C(C)C(N2CCN(CC3=COCc4ccccc43)CC2)=CCC1 |
118,401,073 | C/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)s1 |
57,935,552 | Cc1cc(O)c(O)c(C2CCC(C(C)(C)C3CCC(c4cc(C)cc(O)c4O)CC3)CC2)c1 |
71,275,473 | O=P(O)(O)OCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(Cl)cn5)CC4)sc3c2)CC1 |
50,817,989 | Cc1ccc(C(=O)N/C(=N\Cc2ccccn2)Nc2ccc(Br)cc2)cc1 |
100,751,927 | COc1ccccc1OC[C@@H](C)NC(=S)Nc1ccc(C)cn1 |
163,470,073 | [H]/N=C(\C1=C[N+](C(CC)CCOC(=O)OC)=C1)c1cc[nH]c1NC1CC1 |
148,276,218 | CC1(C)CCCC2CC1OC2=O |
66,888,519 | Cc1nc2ncc(NC(=O)c3cc4cc(F)ccc4n3Cc3cccc(F)c3)cc2[nH]1 |
86,325,345 | C[C@H](N)c1ccc2nc[nH]c2c1 |
142,007,736 | CCC1=CCC(N2CCN(C)CC2)C=C1 |
157,377,536 | CC(=O)/C=C/c1ccc(C(=O)OCCOc2ccc(C(=O)C(C)(C)O)cc2)cc1.CC(C)(O)C(=O)c1ccc(OCCOC(=O)c2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1 |
6,440,354 | CC/C=C\C=C/C=C\C=C/C=C\C=C/OCC(O)CO |
2,941,439 | O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Oc1ccc2ccccc2c1 |
58,279,234 | O=C(Nc1nccs1)c1cccc2[nH]c(-c3cc(N4CC[C@H](F)C4)ccc3C(F)(F)F)nc12 |
165,414,116 | Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4nc(OC5CC=CC5)ccc4c3=O)c21 |
146,682,212 | CCOC1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O1 |
160,607,784 | Cc1cc(C)c(Cc2cc(C(C)c3cc(C)c(C)c(Cc4cc(C)c(C)cc4C)c3)cc(C)c2C)cc1C.Cc1cc(C)c(Cc2cc(Cc3cc(C)c(C)c(Cc4cc(C)c(C)cc4C)c3)cc(C)c2C)cc1C.Cc1cc(C)c(Cc2cc(Sc3cc(C)c(C)c(Cc4cc(C)c(C)cc4C)c3)cc(C)c2C)cc1C.Cc1cc(Cc2cc(C)c(C)cc2C)c(C)c(Cc2cc(C)cc(Cc3cc(C)c(C)cc3C)c2C)c1.Cc1ccc(Cc2c(C)c(C)cc(Cc3cc(C)c(C)c(Cc4ccc(C)cc4)c3C)c2C)cc1.C... |
164,110,725 | CCCCCCCCOc1ccc(CCC(CO)(COP(=O)(Cc2ccccc2)Cc2ccccc2)NC(=O)O)cc1C#N |
98,136,914 | CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 |
99,837,878 | COc1cccc(C(=O)OC(C)C)c1[N+](=O)[O-] |
161,671,643 | Cc1nnc([C@@H](C2CC2)N2C(=O)[C@@H](CC(=O)O)O[C@H](c3cccc(Cl)c3)[C@@H]2c2ccc(Cl)cc2)o1.Cc1nnc([C@@H](C2CC2)N2C(=O)[C@H](CC(=O)O)O[C@@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)o1.Cc1nnc([C@H](C2CC2)N2C(=O)[C@@H](CC(=O)O)O[C@H](c3cccc(Cl)c3)[C@@H]2c2ccc(Cl)cc2)o1.Cc1nnc([C@H](C2CC2)N2C(=O)[C@H](CC(=O)O)O[C@@H](c3cccc(Cl)c3)[C@H]2... |
68,111,612 | Cc1ccc2ccc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)cc2n1 |
167,137,828 | CCC(C)C1=CC2=C(CC1)C1(C)CCCC(C)(C(=O)O)C1CC2 |
157,782,314 | C=CC(=O)CC1CCN(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.C=CC(=O)N1CC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)N1CCC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.C=CC(=O)N1CCCC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)NC1CCCN(CCNc2cc3cc(c2)Nc2nccc(n2)-c2... |
159,204,569 | FC(F)(F)c1cc(-c2ccccn2)cc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].c1ccc(-c2c3c4cccc5c(N(c6ccccc6)c6ccccc6)ccc(c3c(-c3ccccc3)c3c6ccc(N(c7ccccc7)c7ccccc7)c7cccc(c23)c76)c54)cc1.c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1 |
53,660,442 | Cc1cccc(OC(=O)N2CCCCC2)c1 |
154,263,165 | CCCCCCCCCCCCCCCC1CCC(/C=C/CCC2CCC([SiH2]C(C)[SiH2]C)CC2)CC1 |
17,247,045 | CN(c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)S(=O)(=O)c1ccccc1 |
142,318,368 | N#CC(C=NO)c1ccc(-c2noc(C(F)(F)F)n2)cc1 |
158,687,075 | CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.CC(C)(C)OC(=O)CCc1cc(Cl)nc(C(F)(F)F)n1.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C |
2,942,807 | Cc1ccc2c(C)nc(SC(C(=O)c3ccccc3)c3ccccc3)nc2c1 |
143,771,980 | C=C(C)CN(C)C.CN |
141,088,244 | c1ccc(CCc2c(Cc3ccccc3)oc(CC3CCCc4ccccc43)c2Cc2cccc3ccccc23)cc1 |
56,914,486 | COc1ccc(CN2CCC3(CC2)CCN(C(=O)CC(C)C)CC3)cc1OC |
157,470,310 | [C-]#[N+]C1(N)CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.[C-]#[N+]C1(N)CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.[C-]#[N+][C@]1(N)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.[C-]#[N+][C@]1(N)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1 |
129,249,960 | C=Cc1ccc(OC[C@@H](O)C(=O)O)cc1 |
160,471,919 | CC(C)(C)C1CCCO1.CCN([C@H]1CN(Cc2ccccc2)CCN(Cc2ccccc2)C[C@H]1O)S(=O)(=O)c1c(C)cc(C)cc1C.CCN([C@H]1CN(Cc2ccccc2)CCN(Cc2ccccc2)C[C@H]1OC1CCCO1)S(=O)(=O)c1c(C)cc(C)cc1C.CCN([C@H]1CN(Cc2ccccc2)CCN(Cc2ccccc2)C[C@H]1OS(C)(=O)=O)S(=O)(=O)c1c(C)cc(C)cc1C.CCN[C@H]1CNCCNC[C@@H]1P(C)(=O)O.CCOP(C)(=O)[C@H]1CN(Cc2ccccc2)CCN(Cc2ccccc... |
25,594,922 | O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)CCC2)c1cccs1 |
31,030,664 | O=C(NC(C1CC1)C1CC1)c1nc(Cl)c(Cl)c(Cl)c1Cl |
69,118,925 | C[C@@H]1CN(S(=O)(=O)c2cccs2)[C@H](C)CN1C(=O)C(C)(O)C(F)(F)F |
129,166,696 | CC[C@@H]1CN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(O)c1ccsc1 |
137,528,544 | C[C@H](NCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CN(C(=O)/C(C#N)=C\C(C)(C)C)C1)C(C)(C)C |
118,673,710 | Cc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCC(CO)CC4)n3)cc(F)c2[nH]1 |
157,707,377 | CCCOc1ccc(S(=O)(=O)N2CCC(CCCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)c(/C=N\O)n(CC)c2c(=O)[nH]1 |
86,813,911 | CN(CCc1ccc(Br)cc1)C(=O)c1cccn1C1CCNCC1 |
54,649,079 | CO[C@@H](CN(C)Cc1nccs1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1 |
158,765,984 | CCOC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1F.O=C(O)[C@@H]1C[C@H]1c1ccc(Br)cc1F |
158,819,860 | O=C(Cc1ccc(-c2ccc(Cl)cc2)s1)N1CCCC1.O=C(O)Cc1ccc(-c2ccc(Cl)cc2)s1 |
134,287,163 | CCN(CCNc1cc(C)nc(C)n1)C(=O)c1cc(Cl)ccc1-c1ncccn1 |
7,127,433 | N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1cccc(Cl)c1 |
72,262,259 | CC(=O)Nc1cc(C(C)(C)C(C)O)no1 |
54,758,212 | O=C(O)CC(Cc1nc2ccc(Cl)cc2[nH]1)c1ccc(Cl)c(C(F)(F)F)c1 |
170,115,720 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3ccccc3-c3ccccc3-c3ccccc3-c3ccccc3)cc21 |
166,922,592 | FC1(F)CONOC1 |
71,625,384 | Nc1ccc(CCc2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1 |
156,897,888 | CCn1cc(C2(O)CC3CC(c4ncn(C)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)c(C(F)F)n1 |
15,990,869 | COc1ccc(OC)c(CNC(=O)c2cc3cc4ccc(OC)cc4nc3o2)c1 |
1,129,556 | COc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC |
129,282,939 | NC(=O)c1ccc2c(c1)[C@@H](O)[C@@H]([C@@H]1c3ccccc3-c3cncn31)CC2 |
59,930,551 | Cc1ccc(C2=Cc3ccccc3[N]2)cc1 |
154,987,657 | NC(=O)CCCCCCCCCCCCc1ccc(Oc2ccc(F)c(F)c2)cc1 |
170,604,018 | CC.Cc1cc(F)c(C(N)=O)cc1C |
146,417,116 | COC(=O)C(c1ccccc1Cl)N1CC(=O)CC(C)C1 |
100,585,266 | Cc1cccc(CN(C(=O)COc2ccc(I)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1 |
135,151,300 | O=C1C2=C(Nc3ccccc3SC2)c2cccc(-c3ccc(F)cc3)c21 |
143,027,948 | C=C(/C=C\CC)COc1ccc(C#N)c(F)c1 |
95,614,442 | COCc1ccccc1C(=O)N[C@@H](C)c1nc(C(C)(C)C)cs1 |
7,589,634 | COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2ccc(Cl)cc2Cl)cc1 |
145,410,502 | C=C/C=c1/sc2c(-c3ccc(N(c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccc6ccccc6c54)c4ccc5c(c4)C(C)(C)C(C=C)=C5/C=C\C)cc3)cccc2c1=C |
53,642,664 | CCCc1nc2ccc([N+](=O)[O-])cc2c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1 |
87,566,567 | CCC/C=C/c1ccsc1-c1c(C)c(C(=O)OCC)nn1-c1ccc(Cl)cc1Cl |
126,578,071 | c1ccc(-c2cc3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4n4c5nc6ccccc6nc5c(c2)c34)cc1 |
137,167,765 | COc1ccc(C(OCC2OC(n3cnc4c(=O)[nH]cnc43)[C@H](OC3CCCCO3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 |
25,980,254 | COc1ccc(C(C)=O)cc1CC(=O)N[C@H]1CCSc2ccccc21 |
158,141,542 | C/N=C(\C)c1cccc(/C(C)=N/C)n1.C=CCO[Si](C)C.C=C[Si](C)(C)C.CC([SiH3])[Si](C)(C)C.C[SiH](O[Si](C)(C)C)O[Si](C)(C)C.C[Si](C)(C)CC[SiH3].[CH].[Co] |
154,141,370 | Oc1c2cc[nH]cc-2c2ccccc12 |
89,511,329 | COCCN(C)c1n[nH]c2cnccc12 |
137,300,918 | [H]/N=C/C=C(\C=C\C)c1n[nH]c(/C=C2/NC(=O)N([C@@H]3CCCN(Cc4cc(C)cc(F)c4)C3)CC2=C)c1C |
161,122,249 | CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN2C(=O)c3ccccc3C2=O)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl |
75,306,241 | CCN(CC)C(CNS(=O)(=O)c1ccc(OCc2ccnc3ccccc23)cc1)C(=O)NO |
162,074,239 | C=C1CC2=C(C(=O)N1)C(C)=CC(C)(C)O2.C=CC[C@@H](Oc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)c1ccccc1.C=CC[C@@H](Oc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)c1ccccc1.C=CC[C@H](Oc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)c1ccccc1.C=CC[C@H](Oc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)c1ccccc1.CC1=CC(C)(C)Oc2nc(C)[nH]c(=O)c21.CCC[C@@H](Oc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)c1ccccc1.C... |
124,547,505 | C[C@@H](N)C1CCC(F)CC1 |
160,601,293 | C=Cc1ccccn1.OCl |
145,351,017 | NC(/N=C(\Nc1ccccc1)c1ccc(N2c3ccccc3C3c4ccccc4C(c4cccc5c4[nH]c4ccc6ccccc6c45)=CC32)cc1)c1cccc2c1oc1ccccc12 |
97,233,281 | Cc1ccc(CNC2CCN(CC3CC3)CC2)c(O[C@@H]2CCOC2)c1 |
93,160,870 | C=CCOC[C@@H](O)CN(CCOC)Cc1ccc(OC)c(OC)c1 |
67,192,500 | CC(C)c1cc(S(=O)(=O)c2cccc(C(N)=O)c2Oc2cnc3[nH]ccc3c2)cnc1OCC1CCOCC1 |
129,172,366 | CCC(C)CC1(C)OCC(C)(C)CO1 |
10,045,078 | Cc1c2ccnc(C(=O)NCCCN(C)C)c2cc2c1[nH]c1ccc(O)cc12 |
163,233,520 | CS(=O)(=O)c1ccc(-c2ccc(-n3ncc4cc(F)c(O)cc43)cc2)cc1 |
54,715,355 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cc1ncc([N+](=O)[O-])n1CCO |
141,712,572 | COc1ccc(N(C)c2nc(N(C)c3ccc(I)cc3)ncc2C(F)(F)F)cc1 |
159,516,296 | ICI.c1ccc2ccccc2c1 |
164,795,698 | c1ccc2c(c1)Oc1c(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)ccc3c4ccccc4n-2c13 |
145,422,979 | CC.Cc1cncc(OCc2ccc(C3=NC(C(F)(F)F)ON3)c(F)c2)c1 |
144,177,662 | C=Cc1ccccc1.CC(C)(C)OC(=O)CCc1ccc(F)c(NC(=O)CCC(F)(F)F)c1 |
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