CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
166,760,037 | Cc1cc(C)c2cc(C(=O)N3CCc4c(nn(C)c4-c4cc(C(F)(F)F)nn4C)C3C)ccc2n1 |
163,856,921 | SC1(C[C@@H]2COCO2)CC1 |
154,971,021 | CC1(CN)C=CC=CC=N1 |
59,369,972 | O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1cccc2ccccc12 |
144,312,846 | CCc1cccc(C(=O)Nc2ccc(N(CC)CC)cc2-c2cc(C(N)=O)ccn2)c1.c1ccc2c(c1)CCCC2 |
59,550,440 | c1ccc(-c2nc3ncccn3c2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)cc1 |
153,324,996 | Oc1ccc2c(Cc3cccc4cc(O)ccc34)cccc2c1 |
146,580,968 | CC1=C(C(CC#N)C(C)C)C(C)NO1 |
19,004,542 | CCCc1c(OCCCc2ccc(C(=O)C(=O)O)cc2)ccc(C(=O)OC)c1O |
156,322,594 | Cc1ccccc1N(c1ccc2c(c1)C1(c3ccccc3Oc3c1ccc1ccccc31)c1ccccc1-2)c1ccc2c3ccccc3n(-c3ccccc3)c2c1 |
154,297,990 | O=C(CC(=O)C1CCN(C(=O)O)CC1)c1ccccc1 |
129,922,043 | O=C1CCCCC(Cl)CCN1 |
20,110,025 | O=C(O)CCc1ccc(-c2cccs2)n1-c1ccccc1 |
161,698,757 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)ccc43)n2)cc1 |
127,254,395 | COCCn1ccc2c(OCC(=O)NCCc3cn(CC(C)C)c4ccccc34)cccc21 |
57,532,804 | Cc1ccc(Pc2cc(Cc3ccccc3)ccc2O)c(CN(C)C)c1 |
161,013,959 | C.C.CC(C)(C)I.CC(I)I.CCC(C)(C)I.COC(=O)c1nn(C2CCCCO2)c2ccc(-c3cccnc3)cc12.COC(=O)c1nn(C2CCCCO2)c2ccc(Br)cc12.Nc1ccc(Oc2ccccc2F)nc1.O=C(Nc1ccc(Oc2ccccc2F)nc1)c1n[nH]c2ccc(-c3cccnc3)cc12.O=C(Nc1ccc(Oc2ccccc2F)nc1)c1nn(C2CCCCO2)c2ccc(-c3cccnc3)cc12.O=C(O)c1nn(C2CCCCO2)c2ccc(-c3cccnc3)cc12.OB(O)c1cccnc1.[V] |
100,308,438 | COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(Cl)ccc3C)o2)cc1 |
160,760,715 | CC(C)N1CCC2(CC1)CN(C(C)C)C(=O)[C@@H](C)O2.CC(C)N1CCC2(CC1)NCCc1ccccc12.CC(C)N1CCCCC1.CC(C)N1CCN(c2ccccc2)CC1.CC(C)N1CCc2ccccc2C1.Cc1cccc(C2CCN(C(C)C)CC2)c1 |
139,969,708 | CN1CCC(SSC2(C)CCN(C)C2=O)C1=O |
166,471,595 | CCC(=O)Nc1ccc(C)cc1.CCCC(=O)C(CC=O)NC(=O)CNC(=O)C(CCCN)NC(=O)C(C(C)C)N(C)C(=O)CC |
54,676,279 | O=c1oc2ccccc2c(O)c1C(c1ccc(Cl)c([N+](=O)[O-])c1)c1c(O)c2ccccc2oc1=O |
142,941,594 | CC1(C)C=CC=C(CBr)C(Br)=C1 |
25,346,905 | C[C@H](C(=O)NC(=O)NC1CC1)N1CCN(c2ccccc2)CC1 |
121,242,233 | O=C(O)C[C@H](CN1CC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1 |
53,370,667 | NC(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)cc1 |
96,399,682 | C[C@@H](O)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc2C1 |
124,485,642 | COc1ccccc1C(=O)NNC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 |
123,983,876 | Cc1cc(-c2ccc3ccc4cccc5ccc2c3c45)cc2c1-c1ccc3c(c1C2(C)C)C(C)(C)c1cc(-c2ccc4ccc5cccc6ccc2c4c56)cc(C)c1-3 |
70,878,638 | Cc1nocc1C(=O)N1C[C@H]2CN[C@H](C2)C1 |
155,633,000 | CC(C)(C)OC(=O)N(CC1(CN2CCCCC2)CC1)[C@H]1CC1c1ccccc1 |
87,069,914 | Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@H]3C[C@](c5cc(O)c(O)c(O)c5)(Oc5ccccc53)O4)C[C@@H]2O)cc1O |
67,241,097 | C=C[C@@H](O)[C@@H]1OC(=O)[C@H](OC)[C@@H]1O |
139,307,805 | NCCCCC(NC(=O)c1cccc(-n2cc(CNC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1)C(=O)COc1c(F)cccc1F |
89,149,717 | C/C=C/C(N)=N\NCc1cc(Cl)ccc1OCC(C)C |
69,411,838 | CC(C)n1ncc2cc(N3CC(Cn4ccnn4)OC3=O)ccc21 |
60,053,835 | O=C(Nc1cc2c(/C=C/c3ccc(F)cc3)n[nH]c2cc1F)[C@@H]1C[C@H](O)CN1 |
145,038,828 | C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3nc4c(-c5ccc(C(=C)C)s5)nccc4[nH]3)c2c1)CCc1ccccc1 |
11,027,744 | COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3cc(C(F)(F)F)ccc3-c3ccc(C(F)(F)F)cc3)cc2C1 |
168,104,457 | c1ccc(-c2nc3ccccc3n3nc(-c4cccc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)c4)nc23)cc1 |
28,312,545 | CCCn1cc(-c2ccnc(N[C@@H](C)Cc3cnccn3)n2)c(C)n1 |
92,672,448 | Cc1cc(O[C@@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc(C)c1Cl |
95,059,869 | Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2ccc(C#N)cc2)cc1 |
161,600,622 | CCP(CC)C(Cl)(Cl)S(=O)(=O)C(Cl)(Cl)P(CC)CC |
51,853,646 | Cc1ccc(N2CCN(S(=O)(=O)c3cn(C(F)F)nc3C)C[C@@H]2C)cc1 |
41,455,685 | COc1cc([C@H]2CC(=O)c3c(C)nn(-c4ccc(Cl)cc4)c3C2)cc(OC)c1OC |
168,821,346 | CC(C)n1cc(C(=O)Nc2c(-c3ccccc3F)ncnc2N2CC[C@H](F)C2)cn1 |
2,409,136 | COC(=O)c1ccc(CSc2nnc(C3CC3)n2Cc2ccccc2)o1 |
88,809,594 | C=COC(=O)OC(=O)c1ccccc1OC |
53,726,759 | O=C(O)CC(O)[C@H](NC(=O)C1(c2ccccc2)CCCCC1)C(=O)O |
387,395 | N#Cc1ccc(-c2nc3c(N)nc(-c4ccccc4)nc3o2)cc1 |
87,668,967 | CNC(=O)C1(Nc2cc(Nc3ccc4c(c3)CCC[N+]4(C)[O-])ncc2C(F)(F)F)C=CC=CC1 |
157,888,374 | CC.CC.CC.CC.CC.CC.CC1=CC=CC=CO1.Cc1ccccc1.Cc1ccccn1.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)s1.Cc1nc(C)c(C)s1.Cc1nc(C)c(C)s1.Cc1noc(C)c1C.Cc1noc(C)c1C.Cc1noc(C)c1C |
7,242,309 | CCOc1ccc([C@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1 |
161,987,941 | C[C@H]1CN(c2ccc(Cl)c(OCCF)c2)CCN1C(=O)Cn1nc(-c2ncc[nH]2)c2cccnc21.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)[C@@H](C)C2)ccc1Cl.O=C(Cn1nc(-c2ncc[nH]2)c2cccnc21)N1CCN(c2ccc(Cl)c(OCCF)c2)CC1 |
95,128,383 | O=C(O)c1cccnc1CN1CCC[C@H]1c1ccccn1 |
153,761,717 | CCN(CC)CCOc1ccc(C2CCC(N(C)C(=O)Cc3ccccc3)CC2)cc1 |
164,928,545 | C[C@@H]1C=C[C@H](CF)N2CN1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O |
118,279,331 | COC(=O)C1(c2cnc(Nc3snc(C)c3C(=O)Nc3ccc(F)c(F)c3)cn2)CCN(CCC(F)(F)F)CC1 |
89,464,694 | C=CC[C@]1(CC(=O)O)NC(=O)C[C@@H]1NC(=O)OC(C)(C)C |
59,089,969 | C=C(C)C(=O)OCCc1ccc(Oc2ccc(Cc3ccc(Oc4ccc(COC(=O)C(=C)C)cc4)cc3)cc2)cc1 |
162,292,963 | CCN1C=CN(C)C1.CCN1C=CN(C)C1.C[Si](C)(C)Cl.C[Si](C)(C)OC(=O)C(F)(F)F |
53,998,508 | CC=NOCN(C(=O)C(Cl)OC(CCCCC)C(C)CC)c1ccccc1 |
156,114,834 | CC(=O)N1CCC(c2ccc3c(C(=O)[C@H](NCCc4ccc(Cl)cc4)c4ccccc4)c[nH]c3c2)CC1 |
137,189,578 | O=C1Nc2ccc(F)cc2[C@@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3F)n[n+]12 |
99,823,693 | COc1cnccc1[C@@H](C)NC(=O)N[C@@H](c1nc(C)cs1)C1CC1 |
46,880,617 | CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(C(F)(F)F)C3)cc1 |
52,313,433 | C[C@H]1CCCN(c2nccnc2SCC(=O)Nc2ccc(F)cc2)C1 |
168,870,059 | O=C(O)Cc1[nH]c(CC(=O)O)c2ccccc12 |
22,360,639 | Cc1oc(-c2ccccc2)nc1CCON1OC(=O)/C(=C\c2ccccc2)C1=O |
7,563,641 | O=C(N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)c1cccc(Br)c1 |
67,071,957 | CCCCCCC(C)(C)CCNc1cc(C)c(Nc2ccccc2)c2c1C(=O)OC21c2ccccc2Oc2ccccc21 |
124,302,003 | O=C(O)[C@H]1c2ccc(Cl)cc2CCN1c1ccc(Cl)cc1Cl |
137,018,554 | CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C4CC4)cnn23)CC1 |
143,775,235 | Cc1ccc(C2=NCN(c3ccc(Nc4nccc(-c5cc(C#N)cc(N(C)C)c5)n4)cc3)N2)cn1 |
160,078,332 | CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC(C)C)C(C)C)cc1.CCC(C)c1ccc(OC(OC(C)C)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OC)C(C)(C)C)cc1.CCC(C)c1ccc(OC(OCC(C)C)C(C)C)cc1 |
11,649,318 | N#Cc1cccc(CN2CCC(NC(=O)c3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4s3)CC2)c1 |
71,726,538 | CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3ccccn3)c2s1 |
125,829,687 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCc4ccc(F)cc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 |
11,992,506 | Cc1cccc(N2CCN(C(=O)OCC(C)(C)C)CC2)n1 |
59,634,860 | COc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1 |
144,814,797 | C=N/C(=C\SCNc1ccc(C)cn1)c1sc(C)nc1C.O=CN1CCC[C@H]1C(F)(F)F |
162,284,213 | C=CSCC(=O)NCCSC.CC |
169,679,363 | CN(C(=O)c1ccnn1C)c1cc([C@H]2CC[C@@H](OC(=O)N3CCCC3)C2)[nH]n1 |
166,752,187 | COc1ncc(NC(=O)c2ccon2)cc1S(=O)(=O)Nc1c(C)cccc1C |
21,965,490 | CCCC(CC)CN(C)CC(CC)CCC |
21,896,125 | CC(C)CCCCCCCCP(=O)(O)O |
40,733,234 | CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1O[C@H](C)CC |
100,568,917 | COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C(=O)O)c2C)cc1 |
124,942,787 | Nc1nc(N)c2c(n1)O[C@@]1(CCCN(Cc3ncccc3F)CC1)C2 |
99,699,284 | COc1ccc(C)cc1-n1ccc(C(=O)N2CCSc3ncccc32)n1 |
58,489,168 | [C-]#[N+]CC(CC)OCCC(C)C |
141,481,631 | CO[Si](OC)(OC)C1=CCCCCC1 |
58,604,835 | CCCC(NC(=O)[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |
70,259,819 | Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.NC(N)=NC(=O)c1ccccc1 |
32,344,860 | O=C(NOCc1ccccc1)c1ccc(OC[C@H]2CCCO2)cc1 |
11,191,934 | Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4ncccn4)cc3-c3ccccc3)cc2)CC1 |
57,547,492 | C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCN(Cc3ccccc3)CC2)nc(Cl)n1 |
53,120,411 | O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)NCCN=C2NCc1ccc(F)cc1 |
137,299,244 | Cc1ccccc1C(=O)N1CCc2nc(C(C)C)nc(-c3ccc(O)cc3)c2CC1 |
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