CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
119,056,662 | CCOC(=O)c1cc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3)o2)ccc1Cl |
169,204,394 | CC1(C)[P+](=O)C(C)(C)C1(C)C |
170,926,670 | Cc1cc(N(c2ccc3ccc4ccccc4c3c2)c2cc(-c3ccccc3)ccc2-c2ccccc2)ccc1-c1ccc(-n2c3ccccc3c3ccc4ccccc4c32)cc1 |
98,232,113 | CCCCCCCCCCCCCCCCCC[C@@H]1NC(CC(=O)O)=[N+](CC)[C@H]1O |
156,680,394 | Cc1ccc([N+](=O)[O-])c(-c2cccc3c2sc2ccccc23)c1 |
21,927,368 | CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 |
121,346,105 | Cc1ccc(NC(=O)C[C@H](CCCO)c2noc(-c3cc(CC(C)C)[nH]n3)c2C2CC2)c(F)c1 |
98,382,515 | CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1OCC |
129,117,673 | CC(=O)ON1CC=COC1=O |
92,794,257 | CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)OCc1cc(=O)n2cc(Cl)ccc2n1 |
134,544,495 | C/C=C1\OC(C)(C)OC(C)=C1C |
118,653,742 | O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F |
973,090 | CCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(C)=O |
142,928,421 | CC.CCc1cccc(OC)c1.Cc1cccc(CO)c1 |
71,237,490 | COC1CCC(Nc2ncc(C(N)=O)c(N[C@H]3CCC[C@H](O)C3)n2)CC1 |
71,868,037 | CC1CCN(C(=O)NCC(=O)N(C)CC(F)(F)F)C1 |
46,176,532 | Cc1ccc([C@@H](C)Nc2cc(C)c(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1 |
6,265,790 | COc1ccccc1OCCOc1ccc(Br)cc1/C=N\NC(=O)Cc1nnc(NC(=O)c2ccccc2C)s1 |
45,991,120 | CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1C1CC1)C(=O)c1ccc(OC)cc1 |
126,727,997 | CCNCCN(C)CCN1C(=O)c2ccc(OC)c3cc4ccccc4c(c23)C1=O |
40,964,451 | COc1ccc2nc(S[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)[nH]c2c1 |
163,657,647 | Cc1cc(C)c(N(C)c2c(C)cc(C)c(C)c2C)cc1C |
70,427,752 | C=CC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCCOCCOC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCC(C)CC |
125,719,453 | CCCOc1ccc(N2C[C@H](C(=O)N[C@@H](C)CC)CC2=O)cc1 |
166,835,756 | O=C(NCCCO)OCCc1nc(Br)cs1 |
58,207,735 | CCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1 |
135,247,118 | FC1(F)c2ccccc2-c2ccc(-c3ccc(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)c4ccccc34)cc21 |
98,572,387 | CC(C)c1ccc(/C=N/N=C(N)C(N)=N/N=C/c2ccc(C(C)C)cc2)cc1 |
4,141,701 | O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3nc(-c4ccc(Br)cc4)oc3c1)OCO2 |
16,024,814 | Cc1cccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCC(C)CC5)ccc4n3)CC2C)c1 |
91,756,245 | [H]/N=C(\OCC)c1cccc(Cl)c1C |
59,601,932 | C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCC)cn3)c3c2C2CCC3C2)cc1 |
97,929,351 | COCCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@H]1c1cccc(OC)c1OC |
95,181,768 | CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)C1 |
163,386,415 | [B]c1ccc2c(c1)CCC21CC1C(C)C |
146,380,531 | COc1ccc(C#CC2CN(C(=O)O)C2)c(C(F)(F)F)c1 |
144,820,450 | CCC[C@@H](C)/C(=C(C(=O)N(C)c1ccccc1Cl)\C(C)=C/C(C)=O)c1cccc(N(C)C)c1 |
129,228,190 | CCCCC(F)(F)C(=O)/C=C/[C@H]1CCCC1CCCCCCC(=O)OC |
100,718,188 | COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)cc1 |
67,680,205 | CCC(=O)Oc1c(O)cccc1NC(=O)OC |
139,991,944 | C=C(C)C(=O)OC(CCC)NCC=O |
169,894,792 | C[C@H](Oc1cc(/N=C/C2=C(N)CCN(C)C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C |
67,396,029 | O[C@@H]1[C@@H](Oc2cccc(-c3ccncc3)c2)[C@H](O)SC[C@H]1O |
53,707,816 | CN(O)C(=O)CCC=O |
70,982,973 | Cc1ncc(Cl)cc1NCc1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NCCO)s1 |
143,590,845 | CCCC(C=O)CCC(C=O)CCC |
58,426,565 | Ic1ccc2c(ccc3c2ccc2c4ccc(I)cc4ccc23)c1 |
10,308,559 | COCCOc1ccc2[nH]cc(C(=O)Nc3cc(C)on3)c2n1 |
16,292,212 | Cc1ccccc1-n1ccnc1SCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 |
11,205,004 | COC(=O)COc1c(Cl)ccc(P(c2ccccc2)c2ccccc2)c1-c1c(P(c2ccccc2)c2ccccc2)ccc(Cl)c1OCC(=O)OC |
155,119,317 | C=C/C=C\C(=C/C)\C(=N\C(=C(\C)C(C)C(=C)c1ccccc1)c1ccc(C(C)(C)C(C)(C)C)cc1O)C(C)CC |
105,400,813 | Brc1ccc(OC2COC2)nc1 |
156,332,859 | Cc1ccc(F)c2c(=O)[nH]c(CCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc12 |
144,774,659 | CN(C)C.O=C(O)C[C@@H]1CCC2(CC2)C2CCC3(CC3)C2C1 |
117,660,597 | Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C)c3F)c3cc(-c4cccc(N)c4)cnc32)cc1 |
158,404,605 | C.O=c1n(CCc2cc(Br)ccn2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.O=c1n(CCc2cc(C3CC3)ccn2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.OB(O)C1CCCCC1 |
124,338,216 | COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3C)CC2)cc1 |
126,655,384 | O[C@@H]1CCN(c2ccn(Cc3ccccc3)n2)C[C@@H]1O |
118,190,087 | Cc1ccc(N2CC(C)(C)N(CCCO[C@H]3C=C[C@@H](c4ccncc4)CC3F)C2=S)c(C)c1Cl |
68,621,236 | OC([C@@H]1CCCN1)[C@H](O)[C@@H](O)C(O)N1CCCC1 |
60,425,235 | Cc1nc(Cn2nnc(-c3cccc(C(=O)OC(C)C)c3)n2)cs1 |
688,805 | Cc1ccc([C@@H]2CC(=O)c3cccc(Cl)c3O2)cc1 |
118,650,608 | COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4CC(C)(C)SSCCC(C(=O)ON)S(=O)(=O)O)n1)N=C[C@@H]1Cc3ccccc3N1C2=O |
27,786,747 | CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(F)cc1Cl |
153,335,234 | CN1CCOCCNn2cc(C(=O)NCc3ccc(F)c(Cl)c3F)c(=O)c(O)c2C1=O |
141,797,570 | C1=C(c2cs[nH]2)CCCC1 |
163,393,691 | CCC(C)N1CC(OC2CCN(C(=O)C(C)C)CC2)C1 |
53,549,967 | O=C(NCCCOc1ccc(F)cc1)NCc1ccccn1 |
125,945,586 | CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)NN=Cc1cccc(Cl)c1 |
136,076,064 | CC1=CN/C(=N\CCCn2cncn2)N/C1=C(\C#N)c1ncccc1Br |
59,739,865 | CC[C@H]1O[C@H](C)[C@H](C)[C@@H](C)C1C |
59,722,731 | CC(C)(OCCO)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1 |
170,726,551 | CCc1nc(N2CCCC(C)C2)c2c(OC)nc(C)cc2n1 |
117,626,001 | CC1=CCC=C(c2ccc(C(C(=O)NO)c3ccccc3F)cc2)C=N1 |
7,775,150 | O=C(C[C@H]1Sc2ccccc2NC1=O)NNC(=O)CN1CCCc2ccccc21 |
155,250,758 | C[S@+]([O-])c1cc(N2CC[C@H](C(=O)N3OCCC3c3cc(F)cc(F)c3)[C@H](F)C2)ncn1 |
18,992,397 | Brc1cccc2c1N=C1CCCCN1C2 |
144,337,335 | C=C/C=C\C(=C/CC)n1cc(-c2cn[nH]c3[nH]ccc3c(C(C)CCC(CC)SC)nc2)cn1.C=O |
161,050,068 | CN(C)CCCl.CN(C)CCN1C(=O)COc2cc(N)ccc21.CN(C)CCN1C(=O)COc2cc([N+](=O)[O-])ccc21.Cl.I.O=C1COc2cc([N+](=O)[O-])ccc2N1.[CH].[H]/N=C(/Cc1ccc2c(c1)OCC(=O)N2CCN(C)C)c1cccs1.[H]/N=C(\SC)c1cccs1.[Pd] |
53,755,383 | COc1ccc(Cc2ccccc2)c(OC)c1OC |
126,144,696 | O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O |
168,938,567 | COC(=O)c1ccc(C#CCN)cc1C#CCNC(=O)OC(C)(C)C |
125,987,693 | O=C(Nc1ccccc1)c1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 |
135,570 | Cc1[nH]c(=O)cc2[nH]c3ccccc3c12 |
144,181,150 | CC.Cc1ccc(Nc2c(C(=O)N3CC(O)(CNCCCN(C)C)C3)ccc(F)c2F)c(F)c1 |
126,684,293 | N#CSc1ccc(-c2ccccc2)cc1F |
163,519,097 | CCCCCCCCC1CCC(c2ccc(/N=C/c3ccc(OCCCC)cc3)cc2)CC1 |
53,071,679 | CCN1CCN(C(=O)Nc2ccc(F)c(Cl)c2)c2cccnc21 |
95,049,175 | CNC(=O)[C@H](C)F |
90,412,458 | O=C(O)NC1CCC(Nc2cc(N3CC4CCC(C3)O4)cc3nccnc23)CC1 |
69,613,230 | COc1cc(Nc2nc(N[C@H](CO)[C@@H](O)c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1cnco1 |
102,533,949 | CC(=O)Nc1ccc2nc(C(=O)O)ccc2c1Br |
155,820,083 | CC(F)(F)S(=O)(=O)c1ccccn1 |
40,829 | FC(F)(F)c1nc2c(Br)c(Cl)c(Cl)cc2[nH]1 |
165,389,229 | O=C1CCc2ccc(-c3ccc(Cl)c(Cl)c3)cc2N1CCN1CCCCC1 |
155,746,670 | O=C1OC(NC2=CC=C(C(F)(F)F)CC2)=C1Nc1c[nH]c2ccc(Cl)cc12 |
44,194,984 | CN(CC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)C(=O)C1(C)CCN(c2ccc(Cl)cc2)CC1 |
168,874,977 | Cc1cc(Br)cc([Si](C)(C)CO)c1 |
66,584,049 | COc1ccc(O[B]Oc2ccc(OC)c(OC)c2OC)c(OC)c1OC |
2,283,602 | O=C1NC(=O)/C(=C/c2cccc(OCc3ccc(F)cc3)c2)N1 |
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