CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
156,527,579 | Cc1c([C@@H](N)Nc2nnc(C)c3cnc(N4CC5(COC5)C4)cc23)cccc1C(F)(F)F |
168,118,887 | c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc4c3-c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3C43c4ccccc4Oc4ccccc43)c2)cc1 |
58,159,791 | Cc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)[B-](c3ccc([N+](=O)[O-])cc3)(c3ccc([N+](=O)[O-])cc3)[O+](C)CC2)cc1 |
164,826,294 | CC(C)Cc1cc(-c2ccccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2ccccc23)nc2nc3ccccc3cc21.[Ir] |
150,530,163 | CCS(=O)(=O)c1ccc(Cc2nc3c(Cl)c(Br)c(Cl)cc3[nH]2)c(F)c1 |
59,017,979 | CSCCNC(=O)c1cc(-c2ccncc2)n[nH]c1=O |
156,761,502 | N[C@@]1(/C=N/c2ccc(OC(=O)O)cc2)C[C@H]1c1ccc(Br)c(F)c1 |
53,197,192 | COc1ccc(-n2nc(C)c3sc(N4CCN(C(=O)Cc5cccs5)CC4)nc32)cc1 |
126,162,676 | CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCC)=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n21 |
100,265,353 | CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 |
162,289,504 | CCC.COc1cc2c(cc1OCc1cc(CCC(=O)C(C)C)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CN4)c1)N(C)[CH][C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(CCC(C)=O)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH]N4C)c1)N(C)[CH][C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CN4)cc(CC(C)C)c1)N(C)[CH][C@@H]1Cc3ccccc3N1... |
67,836,383 | CCNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1 |
17,503,522 | Cc1ccccc1CN1CCN(C(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)CC1 |
160,191,372 | Cc1nc(C(=O)NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)co1.O=C(NC1CCC(Oc2cc(N3CCOCC3)cc3nccnc23)CC1)c1cc(C(F)(F)F)[nH]n1.O=C(NC1CCC(Oc2cc(N3CCOCC3)cc3nccnc23)CC1)c1ccncn1.O=C(NC1CCC(Oc2cc(N3CCOCC3)cc3nccnc23)CC1)c1ncccn1.OC1(C(F)(F)F)C/C(=N/C2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)NO1 |
162,038,017 | CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(CN(C)CCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C(C)Cc1ccc(C(C)(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N2CCN(C)CC2)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N2CCN(CC)CC2)c1.CCOC(... |
139,345,141 | COc1cc(Br)cnc1-n1cnc(Cl)c1 |
145,569,951 | CSc1cc2oc(=O)[nH]c2cc1F |
100,830,942 | COc1cc(C(=O)N2CCOCC2)n(-c2ccccc2)n1 |
158,947,502 | CCN(C(C)C)C(C)C#CCOC(=O)C(O)(c1ccc(C)c(C)c1)C1CCCC(C)C1(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[... |
121,399,644 | CC1(C)c2ccc(-c3ccc(-c4ccc5c(c4)-c4c(ccc6c4Sc4ccccc4S6)C5(c4ccccc4)c4ccccc4)nc3)cc2-c2c1ccc1c2Oc2ccccc2S1 |
68,663,818 | CCCCCC(=O)Nc1ccccc1-n1ccc(C(=O)N2CCN(C(=O)O)CC2Cc2ccccc2)c1-c1ccccc1 |
129,016,594 | C=C(C)c1ccc(C#N)c(C)c1 |
137,440,782 | O=C1CN(Cc2cn(CCCCCCSc3ccnc4cc(F)ccc34)cn2)CCN1 |
139,412,420 | CCc1nc(-c2ccc3c(c2)CC[C@H]3NC(=O)c2cc(CO)ccn2)no1 |
89,227,694 | CC(=O)NC1/C(=N/OC(=O)Nc2ccccc2)OC(COC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O |
139,628,146 | [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3)cc2)nc1 |
18,184,839 | O=C(NNC(=O)c1ccc(Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)cc1)c1ccccc1 |
141,383,463 | Nc1c(Cl)c(F)nc(C(Oc2ccccn2)C(=O)O)c1Cl |
141,327,744 | CC/C(=C(/c1ccccc1)c1ccc2[nH]ncc2c1)c1cccc(F)c1Cl |
3,993,639 | O=C(Nc1cccc2c(=O)[nH][nH]c(=O)c12)c1ccc([N+](=O)[O-])cc1 |
144,960,675 | CC1(C)c2ccccc2-c2c1n(-c1ccccc1)c1ccc(CC(Cc3ccc(C4=IC=CC=C4)cc3)c3ccccc3)cc21 |
139,565,785 | N#Cc1ccc(-n2c3c(c4ccccc42)CCCC3)c(-c2ccc3c(c2)C2C=c4c(oc5ccc(C#N)cc45)=CC2O3)c1 |
124,128,631 | CNCCN(C)CC1=CCC(C(=O)Nc2cc(-c3ccccc3)ccc2O)C=C1 |
95,055,415 | CC[C@H]1Cn2c(C(=O)NC3CCCC3)cc3cccc(c32)O1 |
40,512,097 | C[C@@H](NC(=O)Cn1cnc2ccccc21)C12CC3CC(CC(C3)C1)C2 |
164,631,090 | CC(C)CN1C(=O)CC[C@@H]2CN(C(=O)c3onc4c3CCCC4)CC[C@@H]21 |
123,210,868 | [H]/N=C/c1cccc(-c2nc(SCC(=O)O)n[nH]2)c1 |
9,047,515 | C[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1c(F)cccc1F |
99,564,713 | C[C@@H](NC(=O)CCn1ccc2ccccc21)c1nc2ccccc2n1C |
89,355,646 | CCCC(C)S(=S)I |
54,582,562 | C[C@@H]1CN(c2ccccc2C#N)CCC1CNC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1 |
54,275,424 | OCCOCl |
141,305,565 | CC1(C)C=CCN(c2ccc(OCCCN3CCCCC3)cc2)C1 |
58,075,518 | CC1(c2ccccc2)CC2(CCC1=O)OCCO2 |
68,065,039 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1OC1CCCO[C@@H]12 |
92,184,252 | COc1ccc(OC)c(NC(=O)c2sc3nc(C)nc(N4CCCC[C@H]4C)c3c2C)c1 |
51,717,427 | O=C1C[C@@H](c2ccc(F)c(F)c2)c2sc(N3CCOCC3)nc2N1 |
98,385,153 | COc1ccc(N(C)C(=O)c2cc(C)n(-c3ccc(C#N)cc3)c2C)cn1 |
21,067,646 | Cc1cc(C)c(C(=O)NCc2cccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)c2)c(C)c1 |
170,608,701 | NC(=O)c1ccn(-c2ncc(OCc3c(Cl)cccc3Cl)cn2)n1 |
121,365,963 | Nc1ccc2oc(-c3ccco3)c(O)c(=O)c2c1 |
87,050,575 | CNC(=O)Nc1ccc(C)n(CC(=O)N2CCN(c3cccc(OC)c3)CC2)c1=O |
18,918,748 | COc1cc2c(cc1N1CCN(CC3Cc4ccccc4C3)CC1)OCCO2 |
71,180,394 | CCOc1ccc2nc(-c3cccnc3)nc(Nc3ccc4c(c3)NC(=O)CC4)c2c1 |
22,888,829 | CCN(CC)C(=O)Nc1ccc(Cl)c(C(C)=O)c1 |
69,375,928 | Cc1ccc(C(=O)N(CCCN)CC(C)Cc2nc(C)n(C)c(=O)c2Cc2ccccc2)cc1 |
143,548,559 | N[C@H](Cc1cc(F)c(Br)cc1F)CC(O)N1CCn2c(nnc2C(F)(F)F)C1 |
154,549,076 | N/C(=N\c1ccc2ccn(CCCC3CCCCC3)c2c1)c1cccs1 |
142,791,344 | Fc1cc(Br)ccc1CN1C=CC=NC=C1 |
88,583,540 | CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H](N(C)Cc4ccc(N5CCOCC5)cc4)[C@@H]3N(C)C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]3(O)C(C)[C@H]3OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O |
138,540,472 | Clc1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc3c(c2)oc2ccccc23)n1 |
144,880,950 | CC.CC(=O)NCc1ccc(Cc2cncc(C(=O)C3CCC3)c2)c(F)c1F |
58,493,394 | Cc1c(C(=O)Oc2ccccc2)c(OCc2ccccc2)c2c(c1C(F)(F)F)CN(C)C2 |
137,304,604 | O=CN1CCN(c2ccnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1 |
100,199,194 | Cc1ccc2c(c1)O[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)CN2S(C)(=O)=O |
18,331,980 | C=C(C)c1cccc([N+](=C=O)C(C)(C)C)c1 |
71,041,113 | COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nc(C)no3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1 |
162,480,322 | CC1(C)c2ccccc2-c2ccc3c(c21)c1cccc2c4cc5c6c7ccccc7cc7c8ccccc8n(c5cc4n3c21)c76 |
92,681,131 | CCS(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c1ccc(OC)cc1)c1ccc2c(c1)OCO2 |
59,592,607 | CO[C@H]1C[C@@]2(C)[C@@H]3C[C@H](OC)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)OC)O1 |
125,689,064 | Cc1cc(/C=N\NC(=O)c2ccc(N3CCCC3)cc2)c(C)n1-c1cccc(Cl)c1Cl |
86,628,762 | CCOC(=O)CC1CCC(CN(CC)c2ccc(C(C)C)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC1 |
164,839,079 | CCC(CC)(CC(=O)OC)CN1C(=O)C=CC1=O |
32,795,259 | Cc1ccc(C(=O)C2CCN(Cn3c(=O)oc4ccc(Cl)cc43)CC2)c(C)c1 |
57,980,366 | CC(C)(C)OC(=O)NCC(=O)NCc1cc([C@@H]2O[C@H](COCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)c(F)cc1F |
163,272,857 | C=CC1CCC(c2ccc(-c3c(F)cc(N=C=S)cc3F)cc2)CC1 |
89,081,244 | O=C(OCCCCC(CON(O)O)ON(O)O)C1CCCN1 |
141,899,338 | Clc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCC1.O=CNCc1cccnc1 |
89,187,483 | Cc1ccc(C=O)c2cc(C(C)C)nn12 |
89,679,218 | Cc1ccc(-c2nc(N/N=C(/Cc3ccccc3[N+](=O)[O-])C(=O)O)sc2-c2cccc(-n3cc(CO)nn3)c2)cc1 |
89,422,323 | Nc1cc(N)c2ccc3ccccc3c2c1 |
58,863,305 | COc1ccc(CNc2nc(N3CCC[C@H]3CO)cnc2C(=O)NCc2ncccn2)cc1Cl |
118,238,817 | CS(=O)(=O)NO.N=O |
163,569,173 | Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2n1 |
2,136,158 | COc1ccc2c(c1)c1nnc(-c3ccc(C)c(C)c3)c-1cn2Cc1ccccc1OC |
46,294,299 | CCn1nc(C)c(CC/N=C(\NC(=O)c2ccc(OC)cc2)Nc2cccc(C)c2)c1C |
35,343,676 | CCOc1ccc(-c2nsc(NC(=O)c3ccc(Cl)cc3)n2)cc1 |
87,642,417 | C=C(CCCCCCCC)C(N)=O.C=CC(=O)O.CCCCNCC/C=C(\C)C(=O)O |
92,199,568 | C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CCl |
70,516,790 | Cc1ccc(Cl)cc1Cn1nnc(C(N)=O)c1N |
88,079,591 | CCc1cc2c(N3CCN(C(CCC=O)On4nnc5ccccc54)C[C@H]3C)ncnc2s1 |
1,777,705 | O=c1oc2c3c(ccc2c2ccccc12)OCN(c1cc(Cl)cc(Cl)c1)C3 |
3,890,459 | [N-]=[N+]=CC(=O)Cc1ccccc1 |
162,469,050 | Cc1ccc(N2[CH]N(c3cc4c(cn3)c3cnc(N5[CH]N(c6ccc(C)cc6)C=C5)cc3n4-c3cc(N4[CH]N(c5ccc(C)cc5)C=C4)c(C#N)c(N4[CH]N(c5ccc(C)cc5)C=C4)c3)C=C2)cc1.[Pd].[Pd] |
118,444,379 | C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(S(N)(=O)=O)C1 |
73,719,270 | O=C(O)C(=O)C=Cc1c(O)cc2ccc3cccc4ccc1c2c34 |
135,262,691 | CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCn3nccc3C2)s1 |
69,863,182 | CN1CCC(N2CCN(C(=O)[C@H](CBr)N(C(=O)N3CCC(N)(n4cc(-c5ccccc5)[nH]c4=O)C(Br)C3)c3ccccc3)CC2)CC1 |
160,740,139 | CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C#N)cc1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(Cl)c1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc([N+](=O)[O-])cc1.ON1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(F)c1F |
93,948,823 | COc1ccc2c(OC(C)=O)c3ccc4ccccc4c3cc2c1 |
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