CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
69,354,835 | Cc1nc(Cl)c(CC(C)C(=O)O)n1Cc1ccc(-c2ccccc2)cc1Cl |
385,636 | O=C(O)c1c(CC(Cc2ccc3c(c2)CCC3)C(=O)O)ccc2c1CCC2 |
118,928,701 | CN(C)[C@@H]1c2ccccc2C[C@@H]1N=[N+]=[N-] |
89,830,397 | CCN(CC)c1cc(Nc2nc(Nc3ccc(OC)c(N(CC)CC)c3)nc(N(CCO)CCO)n2)ccc1C |
146,249,363 | CCCCCCn1c(=O)c2ccoc2c2occc2c1=O |
164,509 | CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 |
166,848,085 | c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3c4c(cc5sc6ccccc6c35)-c3cccc5cccc-4c35)n2)cc1 |
155,394,269 | C=N/C=C(\C=C/C)c1cc(N)cc(-c2cncnc2)c1 |
67,671,544 | CCC(Cc1ccc(OC)c(OC)c1)[C@@H](N)[C@H](O)c1cccc(C(F)(F)F)c1 |
51,400,277 | O=C([C@H]1CCCO1)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1 |
53,476,844 | CC1(C)Oc2ccc(Nc3nc(Nc4ccc(N5CCC6(CCCO6)CC5)cc4)ncc3F)nc2NC1=O |
70,213,729 | [H]/N=C(\N)N(C)C(=O)c1cc2ccc(Oc3cc(CN(CC)CC)ccn3)cc2[nH]1 |
156,840,344 | CN1CC[C@H](c2c(OC(=O)N3CC[C@@H](N)C3)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 |
1,347,337 | O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCCCC2)cc1 |
1,115,775 | Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H](C)C2)cc1 |
10,162,907 | CC(=O)O[C@@H]1[C@@H](Oc2ccc(C(=O)c3ccc(C#N)cc3)cc2)OC[C@H](OC(C)=O)[C@H]1OC(C)=O |
5,940,966 | C=CCOc1ccc(C(=O)N/N=C\c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1 |
139,665,015 | CCCCCCC(OCC)C(OC(=O)c1ccc(O)cc1)C(F)(F)F |
126,731,051 | CC1(C)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)oc4ccccc45)cc3)cc2-c2cccc3cccc1c23 |
17,918,588 | Cc1ccccc1C(=O)c1ccc(Nc2ccccc2NC(=O)O)cc1Cl |
122,216,220 | CCCCCCCCO[C@H]1O[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O |
118,889,318 | FC(F)C1=CC=C(CNC2CC2)CN1 |
14,935,791 | O=C(NCCCCCO)C(=O)NCCCCCO |
46,214,441 | CCOC(=O)c1cc(Nc2cc(Nc3ccccc3C(=O)NC)c(Cl)cn2)n(CC)n1 |
21,473,357 | O=C(O)c1cn2c3c(c(N4CCN(c5ncccn5)CC4)c(F)cc3c1=O)OCC2 |
156,080,842 | CNC(=O)Cn1cc(-c2nc(Nc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)ncc2C)c2ccccc21 |
52,113,567 | COc1ccc2cc(C#N)c(N3CCO[C@@H](C)C3)nc2c1 |
159,347,456 | CN(C)CC(C)(C)CCC(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1 |
118,341,887 | CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)CC(C)C)c5)nc5n4CCS5)n3)cc2)CC1 |
100,241,845 | Cc1ccnc(NC(=O)[C@@H]2CCC(=O)N2Cc2c[nH]c3ccccc23)c1 |
93,616,782 | Cc1c(NC(=O)N[C@@H](C)c2ccccc2)cccc1C(N)=O |
95,179,207 | CCS(=O)(=O)N1CCC(C(=O)N[C@@H](C)COc2ccc(C)cc2)CC1 |
160,235,402 | CC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)[O-])cc2S(=O)(=O)O)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)[O-])cc2S(=O)(=O)O)cc1 |
170,186,355 | CCCC(CCC)Nc1nc(N)nc2cc[nH]c(=O)c12 |
68,675,397 | CCOc1cc(OC[C@H]2CCCN2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1 |
15,657,922 | CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nnccc1C(=O)O |
141,324,616 | Nc1ccc(Oc2ccc(N=S(=O)=O)cc2)cc1 |
85,931,650 | COP(=O)(OC)Oc1ccc(Cl)c(C)c1 |
87,402,671 | CCC(C(=O)O)[C@@H]1N=C(c2ccc(-c3cncc(Cl)n3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 |
165,097,889 | CN(C)C1CCN(c2ccc3c(Oc4ccc(CC(=O)CCc5ccc(C(F)(F)F)nc5)cc4)ncnc3c2)CC1 |
142,564,318 | CN(O)C(=O)c1nc(CO)nn1-c1ccccc1Cl |
58,359,632 | COc1ccc(CC(=O)[C@@H](CCCN=C(N)N)NC(=O)c2cc(CC(=O)[C@@H](CCCN=C(N)N)NC(=O)c3cc(CC(=O)[C@@H](CCCN=C(N)N)NC(=O)c4cc(CC(=O)[C@@H](C)N)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)NCCN |
67,210,040 | COc1ccc(-c2ccc(F)cc2-c2csc(N(C(=O)C(CC(=O)O)CC3CCOCC3)C3CC3)n2)cn1 |
166,858,987 | CCCCCCCCCCCCC/C(=C/CCCC/C(C)=C/CCCCCC(=O)Nc1nc2ccccc2c2c1ncn2CC(C)C)CCCCCCCCCCCC |
158,090,769 | CS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc(C(=O)C3CCOCC3)cc(F)c2C1(O)c1ccc(Cl)cc1.CS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc(C(=O)C3CCOCC3)cc(F)c2[C@]1(OCC1(CO)CC1)c1ccc(Cl)cc1.CS(=O)(=O)c1cc(Cl)ccc1CN1C(=O)c2cc(C(O)C3CCOCC3)cc(F)c2[C@]1(OCC1(CO)CC1)c1ccc(Cl)cc1.O=C(O)c1cc(C(=O)C2CCOCC2)cc(F)c1C(=O)c1ccc(Cl)cc1 |
146,563,393 | N#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c2oc3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3c2c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3cccc(-c4cccc(-c5c(-c6ccccc6)c(-c6ccccc6)c6oc7c(C#N)c(-n8c9ccccc9c9cc%10oc%11ccccc%11c%10cc98)c(C#N)c(-n8c9ccccc9c9cc%10oc%11ccccc%11c%10cc98)c7c6c5-c5ccccc5)c4)c3)ccc21 |
70,501,283 | FC(F)(F)C1=NC2=CCC=CC2=N1 |
41,154,653 | COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 |
155,237,037 | C=C/C=C(\SC(C)C)C1=C2C(=O)N(CC(CCCCCC)CCCCCCCC)C(c3ccc(C(C)C)s3)=C2C(=O)N1CC(CCCCCC)CCCCCCCC |
92,621,316 | CN(C)C(=O)CN1CCC([C@H]2CCCCN(Cc3ccccc3)C2=O)CC1 |
98,357,588 | COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCCC3)N2[C@H]1c1ccccc1OC |
264,671 | CN(C)c1nc(NNC(=O)c2ccccc2)nc(N(C)C)n1 |
54,158,004 | CCCN(C)/C(=N/Cc1cccnc1)SC |
121,362,900 | CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2-n2cc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)CC1 |
5,725,087 | COc1ccc(C2=C/C(=C/c3cccs3)C(=O)O2)c(OC)c1 |
153,820,625 | CC1=CCC=CN1C(=O)Nc1ccc(F)cc1Cl |
70,669,586 | C1=CC2c3ccccc3N(c3ccc(-n4c(-c5cccc6ccccc56)cc5cc6c(cc(-c7cccc8ccccc78)n6-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc54)cc3)C2C=C1 |
137,383,652 | CCN(F)C1CC(NF)C(OC(O)C(CCC#CCN)NF)C(O)N1OC1OCC(C)(O)C(N(C)F)C1O |
145,311,579 | CCCC(C/C=N/C)OC(C)(C)O |
159,179,145 | CCCCCC1CCC(C(=O)Oc2ccc(OC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CC1.CCCCCC1CCC(C2CC(OC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC(OC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2)CC1.CCCCCC1CCC(C2CCC(C(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)... |
1,217,376 | CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)N4CCCCCC4)cc3)C(=O)[C@H]2C1 |
153,792,607 | CN1CCCN(Cc2ccc(Nc3cccc(-c4nccs4)n3)nc2)CC1 |
122,667,096 | COc1cc(O)c2oc3cc(C)cc(O)c3c(=O)c2c1CC=C(C)C |
170,155,588 | CCC[C@@H](CCO)Nc1nc(N)nc2c(C)nn(Cc3ccc(CN[C@@H]4CCCOC4)cc3OC)c12 |
145,612,575 | CCCN(CCC)C(=O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1.Cc1cccnc1 |
164,168,770 | O=[N+]([O-])C1=CC(N2CCN(C3=CC=CCC3)CC2)=CCC1 |
153,820,389 | O=C1C=C2CC[C@H]3C4=CC(O)C[C@H]4CC[C@@H]3[C@H]2CC1 |
2,109,310 | Cn1c(SCC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc2sc3c(c2c1=O)CCCC3 |
86,629,647 | O=C(N1CCc2ccc(C(F)(F)F)c(NCc3cccc(F)c3)c2CC1)C(F)(F)F |
159,472,361 | CC1=C(c2ccc(C)cc2)C=C2NC(c3ccc(C#N)cc3)=CC(=O)N2C1 |
42,394,219 | CCN1CCC(C(=O)N[C@@H]2CC(=O)N(CCc3cccc(Cl)c3)C2)CC1 |
71,550,528 | C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(-c4cncnc4)cccc3[nH]2)C1=O |
51,672,723 | C[C@H](OC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 |
24,753,948 | CC(=O)NC(C(N)=O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 |
12,790,240 | Nc1cc(-c2ccncc2)n[nH]c1=O |
25,940,157 | NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)N3CCCC3)CC2)cc1 |
156,576,169 | O=C1c2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)C12CC=CC2 |
140,523,044 | CCOC(=O)C(CCCc1c(F)cnc2ccc(OC)cc12)CN(C/C=C/c1cc(F)ccc1F)CCF |
54,503,825 | CCCCCCCCCCCCCCCCCC(CC)=NNC(N)=O |
119,045,171 | O=C(Nc1ccc(S(=O)(=O)NC2CCCC2)cc1)c1ccccc1F |
28,798,027 | Cc1ccccc1OCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1 |
95,092,744 | C[C@@H](NC(=O)c1cc2c(=O)n(Cc3ccccc3)ccc2s1)c1ccccc1 |
54,008,336 | COc1ccc(C2(OC(=O)CCc3ccccc3)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 |
97,170,971 | CC(C)(C)OC(=O)N1CC[C@H]([S@+]([O-])c2ccncc2)C1 |
97,229,125 | c1cncc(CN2CCC(NC[C@H]3COc4ccccc4O3)CC2)c1 |
155,438,626 | CCC1CC(=O)NC1COc1ncc(C#CC2CCC(CO)CC2)c2cc(C(N)=O)c(OC)cc12 |
167,608,704 | CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)C(CO)=C(CO)C1=O.CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c(CO)c(CO)c1O.CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C... |
126,675,416 | Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1C=O |
141,353,595 | C=CC[Si](CC=C)(CC=C)OC(C)C(CC)C(C)O[Si](CC=C)(CC=C)CC=C |
4,395,447 | O=C(COc1ccc(Cl)cc1Cl)NCc1nnc(SCC(=O)c2ccccc2)n1-c1ccc(Cl)c(Cl)c1 |
158,334,317 | ClC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(Br)C(Br)C(=O)O |
88,324,313 | Cc1ccccc1C(C)(N)C1=CCC=C1 |
18,420,821 | CC(C)(C)c1ccc(-c2cccc3[cH-]c(-c4ccc(-c5ccccc5)o4)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(-c4ccc(-c5ccccc5)o4)cc23)cc1.[Cl-].[Cl-].[Ti+4] |
58,108,038 | CC1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)CC1 |
139,336,050 | N#Cc1ccc2c(-c3nc(N[C@H]4CN[C@H](CO)C4)ncc3C(F)(F)F)c[nH]c2c1 |
86,033,711 | CCCCOc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 |
11,840,563 | CCC(=O)NCCCNC(=O)c1cccnc1 |
170,559,817 | OC1CC2(CCOCC2)c2ccc(Br)cc21 |
149,374,228 | Cc1cccc(C2=Nc3c(ncnc3N[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)C2)c1C |
126,280,152 | COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCc3ccccc3Cl)c(OC)c2)cc1C(C)C |
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