CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
155,015,705 | C=Cc1ccc(OCCCCCCCCC2(c3ccccc3)c3ccccc3-c3ccc(N(c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)c4ccc(-c5ccc6c(c5)c5cc(-c7ccc(C=C)cc7)ccc5n6-c5ccc(-c6ccc(C=C)cc6)cc5)cc4)cc32)cc1 |
157,272,289 | C.CC.O=COCN1CCN(COC=O)CCN(CC(O)CN2CCCCC2)CCN(CC(=O)O)CC1 |
100,539,302 | O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 |
2,040,514 | Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 |
348,663 | CCN(CC)c1nc(NNS(=O)(=O)c2ccc(N)cc2)nc(N(CC)CC)n1 |
162,195,181 | C.C.CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(N2CCCC2)CC1)Cc1ccccc1-3.CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCCC(O)C1)Cc1ccccc1-3.CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCCCC1)=Cc1ccccc1-3.CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ccccc2)CC1)Cc1cc... |
159,335,243 | CC.CC.Cc1cccc(C)c1.Cc1ccccc1C |
100,757,548 | CC(C)c1ccoc1C(=O)NCCNC(=O)Cc1cccc(F)c1 |
153,522,148 | CNCCNC1=CCC(N)(c2nccc(-c3cn(C)c4ccccc34)n2)C=C1[N+](=O)[O-] |
118,041,785 | COc1ccc(CNC(=O)c2c(Oc3cccc(NC(=O)C4CC4)c3C)cc(=O)n(C)c2Nc2ccc(I)cc2F)cc1 |
160,516,323 | C#CC[C@@](O)(CC(C)(C)c1ccc(F)cc1C(=O)C[C@@H](C)c1ccc(C)cc1)C(F)(F)F.CC#C[Si](C)(C)C.CC(C)(CC(=O)C(F)(F)F)c1ccc(F)cc1Br.CC(C)=CC(=O)C(F)(F)F.CC(C)=CC(=O)C(F)(F)F.CC(C)C.CN.Cc1ccc([C@H](C)CC(=O)c2cc(F)ccc2C(C)(C)CC(=O)C(F)(F)F)cc1.Cc1ccc([C@H](C)CC(=O)c2cc(F)ccc2C(C)(C)C[C@](O)(Cc2cc3cc(S(C)(=O)=O)ncc3[nH]2)C(F)(F)F)cc1.... |
91,899,744 | O=NC(CCc1ccccc1)c1ccccc1 |
100,582,602 | CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1Cl |
134,459,930 | O=C(NO)c1cccc2c1CC1(CCN(Cc3ccc(Cl)c(Cl)c3)C1=O)C2 |
137,495,884 | C=CCCCCC(CCCCC=C)(CCCCC=O)NC |
153,770,722 | CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@@]21C(N)=O |
142,746,816 | Cc1cc(C)c(Sc2c(O)c3cc(C)ccc3[nH]c2=O)c(C)c1 |
100,245,819 | COc1ccc(CN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)cc1 |
144,148,282 | CC.CCC1Cc2ccccc2-c2ccccc21 |
153,770,543 | Cc1cc(C)n(C)c1C(=O)C(=O)c1ccc(Cl)cc1Cl |
69,821,935 | C[Si]1(C)O[Si]C[Si]1 |
144,885,514 | Cc1nc2ccc(C3=CC(=O)N4N=C(C5CCN(C)CC5)C=CC4P3)cc2o1 |
91,908,001 | O=S(=O)(c1ccccc1)N1CCCC(Cc2noc(-c3cnccn3)n2)C1 |
70,258,026 | COCCCn1cc(C)c(=O)n(CCCOC)c1=O |
159,560,448 | CC.CC.Cc1c2c(cc[n+]1C)c1ccccc1n2C.[CH3-] |
160,318,231 | CC(C)C[C@H](NC(=O)CCC(=O)c1cc(Cl)ccc1Cl)B(O)O.CC(C)C[C@H](NC(=O)CCC(=O)c1cc(Cl)ccc1Cl)[B-]12OC(=O)C[N+]1(CCN(CC(=O)O)CC(=O)O)CC(=O)O2.CC(C)C[C@H](NC(=O)CCC(=O)c1cc(Cl)ccc1Cl)[B-]12OC(=O)C[N+]1(CC[N+]13CC(=O)O[B-]1([C@H](CC(C)C)NC(=O)CCC(=O)c1cc(Cl)ccc1Cl)OC(=O)C3)CC(=O)O2 |
6,101,487 | Sc1ccccc1.[TlH3] |
50,844,662 | CCN(C(=O)CSc1ccc(-n2nc3c(c2C)CCC3)nn1)c1ccccc1 |
171,094,338 | COc1cc(N2CCC(N3CCN(C(=O)C4CN(c5ccc(C(=O)NC6CCC(=O)NC6=O)cc5)C4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1 |
89,369,128 | Oc1cccc2c1=NCCC=2 |
161,006,909 | C.COc1ccc(C2CCC3(CC2)C(=O)N(C(=O)OC(C)(C)C)C(=O)N3C(=O)OC(C)(C)C)cc1.COc1ccc(C2CCC3(CC2)NC(=O)NC3=O)cc1.[B] |
126,218,369 | CCOC(=O)Cn1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)c2ccccc21 |
158,169,230 | COc1cc(F)cc2c(-n3cncn3)nc(N)nc12.COc1cc(F)cc2c(=O)[nH]c(N)nc12 |
89,341,386 | CCOC(=O)[C@H](CC)OP(=O)(CCNCc1ccc(C[C@H](NC(=O)O[C@@H]2CCOC2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)Oc1ccccc1 |
158,020,309 | CC(C)(C)OC(=O)N1CCC(CN)CC1.CC(C)(C)OC(=O)N1CCC(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.N#COc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NCC1CCNCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
95,802,881 | C[C@@H](C(=O)N1CCC(c2[nH]c3ccccc3c2-c2ccncc2)CC1)c1ccccc1 |
4,722,922 | COc1cc(CNC(C)(C)CC(C)(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl |
70,148,942 | CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CC(F)(F)F)CC1 |
146,208,583 | C=C(COCCc1ccc([C@@H]2CCCC[C@H](Oc3ccc(C)nc3)C2)cc1)N=O |
117,647,564 | CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C(C)C(C)C)C(C)(C)C |
87,854,575 | CC(F)(C(F)(F)F)C(F)(F)N(N)S(=O)(=O)c1c(F)cccc1F.NC=O |
157,522,034 | C=Cc1ccncc1.CC(C)c1ccncc1.CN1c2ccccc2N(C)c2ccccc21.CN1c2ccccc2Sc2ccccc21.Cc1cc(C)nc(C)c1.Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21.Cc1cccc(C)n1.Cc1ccccn1.c1ccc(-c2cccnc2)cc1.c1ccc(Cc2ccccn2)cc1.c1cnc2c(c1)CCCC2 |
166,763,677 | CC1C2CC3CC1CC(OCOCC(C)(C)C)(C3)C2 |
69,999,339 | C1=CC2(c3ccccc3)CCC(C1)O2 |
68,271,417 | Cc1cnc2c(c1)C(=O)N(C)C2C |
131,449,622 | N#Cc1c[nH]c2c(Br)csc12 |
144,057,360 | C=CCC/C(C)=C/F.CC#N |
126,090,495 | CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)ccc1O |
145,098,318 | CC(C)(C)c1ccc(C#N)c2c1CNCC2 |
139,694,579 | C/N=C(\N(C)CC1COCC1C)C(Cl)(Cl)[N+](=O)[O-] |
159,218,974 | CCOC(OCC)OCC.[H][H].c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1.c1ccc2c(c1)[nH]c1cc3c(cc12)[nH]c1ccccc13 |
92,559,607 | COc1ccc(CC(=O)NCc2nnc(-c3ccc(C)s3)o2)cc1OC |
164,071,661 | c1ccc2cc(-c3c4ccccc4c(-c4cccc5cc(-c6ccc7oc8ccccc8c7c6)ccc45)c4ccccc34)ccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc2c1 |
167,022,039 | CC/C=C\CC(N)CNNC |
97,028,181 | CCN(C(=O)c1cccc(-n2cccc2)c1)[C@H](C)c1ccc(F)cc1 |
57,881,838 | COc1ccc(Nc2ccnc3sc4c(=O)n(-c5ccc(OC)cc5)cnc4c23)cc1 |
146,668,500 | C=CC(C)C(=O)N1CCN(c2ccc(-c3cc(OC(C)[C@H](C)O)cn4ncc(C#N)c34)cn2)CC1 |
129,295,599 | CCCCCCC(CCCCC)C(=S)NCCN(C)C |
149,252,082 | O=C(O)C1OCC2CCC21 |
125,863,198 | COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(Br)cc1OC(C)=O |
16,483,271 | CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccccc2C)cc1 |
126,000,046 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4F)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 |
58,138,008 | CCCCCCC(=O)CNC(=O)c1c(O)c2ccccc2n(CCC)c1=O |
10,423,353 | CC(C)CNC(=O)/C=C\c1ccc(Cl)c(Cl)c1 |
75,506,114 | COC(=O)c1coc(C(=O)N(CC(F)(F)F)c2ccccc2)c1 |
33,532,488 | C[C@H](c1ccccc1)N(C)C(=O)NCCc1cn2ccccc2n1 |
24,722,360 | Cc1ccc(C(=O)C[C@@H]2CCC[C@H]2C(=O)O)cc1 |
53,742,074 | Cn1nc(-c2c(F)cccc2Cl)nc1Cc1ccc(O)cc1 |
155,043,670 | Cc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(O)cc1)CC2 |
75,444,813 | CN(CCCn1ccnc1)C1CCN(c2ncccn2)CC1 |
169,599,122 | O=C(O)C(=O)NCC1=CC2C=CCC(C1)C2 |
146,636,439 | FC(F)(F)c1cnc(-c2ccncc2)nc1 |
126,236,165 | CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Br)c1OCc1cccc(C)c1 |
101,606,173 | CCOC(=O)n1ccc2c3ccccc3nc-2c1 |
142,727,885 | N#Cc1cccc2cc(CC(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)sc12 |
90,258,301 | CCCCCCCCCC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
167,055,992 | C#Cc1ccc(C(=O)CN2C(=C)N(C)c3ccccc32)cc1 |
139,854,761 | CCC=CCOc1ccc2c(c1)Oc1cc(OCC=CCC)ccc1C2C1c2ccc(OCC=CCC)cc2Oc2cc(OCC=CCC)ccc21 |
66,873,126 | COc1cccc(CN2CCC(Cc3cc(C)c4c(c3)C(=O)N(CC3CC3)C4)CC2)c1 |
136,414,904 | CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)CC#Cc4cccc(F)c4)n(C)n3)nc2n(CCC)c1=O |
145,947,076 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1 |
49,813,749 | Cc1cc(=O)n(CC(=O)Nc2cccc(C(C)C)c2)c(Nc2ccc(F)c(C)c2)n1 |
146,435,437 | C=CCOC[C@]12CC(C(C)(C)C)N(C(C)(C)C)[C@H]1C2 |
4,106,964 | O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCCCN1CCCCC1 |
89,394,730 | CC1C=CC2=C(C1)C1=C(C(C3CC=CCC3)=C(N)CC1)C2(C)C |
16,372,529 | CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1csc(-c2cccs2)n1 |
170,699,918 | C#CCNC(=O)c1cc(Cc2ccnc(N)c2F)c(F)c(F)c1Nc1ccc(C=C)cc1F |
110,202,137 | CCCS(=O)(=O)N1CC[C@H]2C(=O)NCCCCCCN(Cc3ccncc3)[C@@H]2C1 |
89,024,082 | CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3ccccc3)c3ccc(-c4ccc5c(c4)CC4C=CC=CC4N5c4ccccc4)cc13)c1ccccc21 |
118,696,927 | Cn1cc(-c2cc3c(N4CC(C(=O)N[C@@H](CCO)c5ccc(Cl)cc5)C4)ncnn3c2)cn1 |
22,549,488 | COc1ccc(NC(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)cc1 |
162,170,524 | CCCCCCCCOC(=O)c1cc2c(O)c3c(c(O)c2cc1C(=O)OCCCCCCCC)C(=O)c1ccccc1C3=O.O=c1oc(=O)c2cc3c(O)c4c(=O)c5ccccc5c(=O)c4c(O)c3cc12 |
132,116,878 | Cn1nc(Cn2nc3n(c2=O)[C@@H](OC(=O)O)CCC3)c2cccnc21 |
90,261,091 | COc1cc(S(=O)(=O)O)c2ccc3cccc4ccc1c2c43 |
125,716,649 | CC[C@@H](C)NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O |
162,776,578 | CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)NCCOCCN=[N+]=[N-])cc2OS(=O)(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O |
89,814,755 | CCC1C(=O)NNN1C(CCc1ccc(C(C)(C)C)cc1)Cc1ccc(-c2cc(CC(=O)O)ccn2)cc1 |
57,368,436 | OC1CCC(c2ccccc2F)CC1 |
139,626,045 | Cc1cc(-n2ccnc2)ccc1C(=O)COCc1ccc(Cl)cc1Cl |
75,385,743 | CS(=O)(=O)CC1(CNc2cncc(Br)c2)CC1 |
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