CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
157,836,165 | CC(C)(C)c1ccc2c(N(c3ccccc3)c3ccc(C4CCCCC4)cc3)c3cc(C(C)(C)C)ccc3c(N(c3ccccc3)c3ccc(C4CCCCC4)cc3)c2c1.CC(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2c3ccc(C(C)(C)C)cc3c(N(c3ccc(C(C)C)cc3)c3ccc(C4CCCCC4)cc3)c3ccc(C(C)(C)C)cc23)cc1 |
165,065,562 | CC(C)OC(C)(C)c1csc(NC(=O)c2cccn2CC2CCC(=O)C2)n1 |
97,191,138 | CCCCn1ccnc1[C@@H]1CCCN(C(=O)C2(c3ccccc3F)CC2)C1 |
92,396,180 | O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccc(NC(=O)c2ccco2)cc1 |
167,462,993 | COc1cc(C(=O)NN2CCC(N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C |
88,947,969 | COC(=O)C1(NC(=O)OC(C)(C)C)CC[C@@](COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1 |
58,781,419 | CCOc1ccnc(-c2cc(N3CCCC3)cc(-c3cc(OCC)ccn3)n2)c1 |
51,598,555 | COc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)c2cn(C(C)C)nc2C)c1 |
156,775,842 | CCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)[C@](c2c(C)cccc2C)(C(C)(C)C)C1 |
156,232,779 | COCOC1C(=O)N(CO)[C@H]1CCCC1CC1 |
17,543,266 | Cc1ccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c(Br)c1 |
146,174,027 | CC(C)CC(CNC(CC(=O)OCc1ccccc1)c1cccc(OC2CCC2)c1)n1ccccc1=O |
87,375,292 | CC(Cc1cc(Cc2ccc(Cl)cc2)nc(Cl)n1)O[Si](C)(C)C |
22,314,589 | C=C(C)C(=O)OCCC[Si](C)(CCCOC(=O)C(=C)C)O[Si](C)(C)C |
160,423,533 | CCC(C)(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C#N)cc3)cc2)cc1.CCC(C)(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC)cc3)cc2)cc1 |
156,580,860 | CO[C@@]1(C)N(C[C@H](O)c2ccccc2)C(=O)c2cc3c4ccccc4n(C)c3c(=O)n21 |
68,188,945 | COc1ccc(OC(=O)C(C)(C)C(C)C)cc1 |
12,966,232 | CC12C=CC=CC1(C)O2 |
53,687,854 | COc1ccc2c(C=O)c(C=O)ccc2c1 |
142,212,215 | CC.CCCCN(C)CC(=O)O |
153,511,341 | [C-]#[N+]c1c(-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)ccc(-c2c(F)cccc2F)c1-n1c2cc(-c3ccccc3)ccc2c2ccc(-c3ccccc3)cc21 |
17,272,354 | COc1cc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC |
59,329,891 | CCCCCC1COC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)CC2)OC1 |
88,835,757 | CC(C)(O)OC(=O)CNCC(=O)OC(C)(C)O |
162,277,210 | C=CCCC1CC([Si](C)(CCOC(C)(C)C)C2C3C=CC=CC3C3C2C2C=C(C)C=CC2N3C)C2C=CC=CC12.CCC |
29,149,847 | CC(C)(CN1CCOCC1)CN1CC[C@@H](N2CCN(CCc3ccccc3)CC2)[C@H](O)C1 |
155,757,349 | Oc1cccc(-c2ccc3nc(-c4ccc(O)c(Cl)c4)oc3c2)c1 |
54,306,102 | CC(C)(C)OC(=O)COC=O |
135,185,624 | Cc1ccnc2c(C(=O)NC(C)c3ccc(F)cc3)ccn12 |
28,760,743 | COCc1nc2ncc3c(=O)n(N)ccc3n2n1 |
69,194,211 | CS(=O)(=O)N(c1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2)S(C)(=O)=O |
27,886,749 | COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC |
158,291,691 | CC(CCN1CC=C(c2ccc(C#CCOC(N)=O)cc2)CC1)(C(=O)NO)S(C)(=O)=O.CC(CCN1CC=C(c2ccc(C#CCOC(N)=O)cc2)CC1)(C(=O)NOC1CCCCO1)S(C)(=O)=O |
164,063,836 | CCC(C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)[nH]nc12)N1CCN(C)CC1.CCC(C(=O)Nc1ccnc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1.CCC(C(=O)Nc1ncnc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1 |
91,669,167 | CC(C)OC(=O)[C@H](C)N[P@@](=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F |
161,752,991 | CCOC(=O)C(Cc1ccc(OCCCc2cccc(OS(C)(=O)=O)c2)cc1)OCC.CCOC(Cc1ccc(OCCCc2cccc(OS(C)(=O)=O)c2)cc1)C(=O)O |
136,347,702 | Cc1ccc2oc(-c3ccc(O)c(C)c3)nc(=O)c2c1 |
170,148,805 | C#CC(=O)NCCNCc1cnn(Cc2cc(C)c3c(NS(=O)(=O)c4ccccc4OC)noc3c2)c1 |
169,997,673 | COc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OCC2CCCN2C)CCNC1=O |
169,712,461 | CCC[C@H](C)Oc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CN(CC(C)C)C(=O)O)CC4)c(C)c3)n2n1 |
170,399,371 | Cc1c(-c2cccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6cccc7ccccc67)cc5)cc4)cc3)c2)oc2ccccc12 |
140,392,343 | O=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1ncccn1 |
25,192,130 | CCCCOc1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1 |
5,606,109 | CCCOc1ccc(/C=N\NC(=O)c2cc(C)nc3ccccc23)cc1OC |
157,211,299 | Cc1ccc2n1C=C(c1ccc(Br)cc1)CC2=O |
168,858,321 | CC(C)C1C=Cc2cc(-c3cc(-c4cccc5c4OCCC5)no3)ccc21 |
6,503,355 | O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCCC2)cs1 |
84,819,277 | O=c1nc(-c2ccccc2)c2ccccc2n1C1CCCCC1 |
163,764,169 | C=CCCC(=O)NCC(O)O |
156,453,063 | c1ccc(-c2ccc(-c3nc4ccccc4nc3-n3c4cc(-n5c6ccccc6c6cc7ccccc7cc65)ccc4c4c5ccccc5ccc43)cc2)cc1 |
88,190,150 | C=C/C(=C\N=C(/N)N(C)Cc1cc2nc(-c3ccc(OC)nc3)nc(N3CCOCC3)c2s1)C(=O)NO |
167,497,880 | CCC(COC)Oc1ccc2c(-c3ccccc3C)cc(=O)oc2c1.CCCOc1ccc2c(-c3csc(C)c3C)cc(=O)oc2c1 |
71,359,781 | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O |
142,422,968 | Cc1cncc2ncn(Cc3nc(C4[C@H]5CNC[C@@H]45)no3)c(=O)c12 |
161,525,102 | C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccccn3)C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3cccnc3)C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)c... |
5,110,839 | COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C)C2 |
6,977,711 | CCOC(=O)[C@@H](c1ccccc1)[C@H](Nc1ccc(Cl)c(Cl)c1)c1ccccn1 |
88,013,600 | CCCCC(OCc1ccccc1)(C(=O)O)N(C(=O)[C@H](C)CS)N(C)C |
97,992,250 | CCCCCCCc1ccc(-c2cc(C(=O)O[C@H](CC)C(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 |
141,869,171 | CCC(CN1CCCNC1=O)C(=O)Cl |
58,555,585 | CCCC1CCC(COc2ccc(-c3ccc(OCC)c(F)c3F)cc2)O1 |
66,993,359 | COC(=O)c1ccc(COCC2C(Cl)CCN2C(=O)OC(C)(C)C)o1 |
126,127,090 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccc(OCC)cc1 |
88,399,481 | C[Si](C)C1=[C-]CC=C1.Cc1[c-][nH]c2ccccc12.[Cl-].[Cl-].[Ti+4] |
110,156,302 | Cc1ncsc1C(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 |
122,525,633 | CN(CCCN)CCCNc1ccc2nnn3c4ccccc4c(=O)c1c23 |
100,249,155 | CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O |
161,266,972 | CC1(C)c2ccccc2-c2ccc(-c3ccc4cc5c6cccc7c8cc9ccc(-c%10ccc%11c(c%10)C(C)(C)c%10ccccc%10-%11)cc9cc8n(c5cc4c3)c67)cc21.c1ccc(N(c2ccc3cc4c5cccc6c7cc8ccc(N(c9ccccc9)c9cccc%10c9oc9ccccc9%10)cc8cc7n(c4cc3c2)c56)c2cccc3c2oc2ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2cc3c4cccc5c6cc7ccc(-n8c9ccccc9c9ccccc98)cc7cc6n(c3cc2c1)c45 |
88,028,436 | Cc1c(/C=C/c2ccn(C(F)(F)Cl)c(=O)n2)cc(F)c(F)c1F |
138,513,080 | c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4cc(-c5cccc6c5oc5ccccc56)nc(-c5cccc6c5oc5ccccc56)n4)cc2)c2oc4ccccc4c23)cc1 |
139,672,960 | CCOC(=O)C1(CCCN)CCNCC1 |
139,662,015 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CO |
93,612,671 | C[C@H](C(=O)NCCOc1cccc2c1OC(C)(C)C2)n1cncn1 |
117,919,728 | C=C(S/C=C(\C)Cc1cc(C)c(N)cc1C)c1ccc(C(C)C)cc1 |
70,236,304 | CCCC(CC(=O)O)n1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2cccnc21 |
153,885,178 | O=[N+]([O-])[C@@]1(OCC(O)COCc2ccccc2)CC=CC(F)=C1F |
66,654,893 | COCCN1CCCC(Nc2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O |
124,580,013 | CN1Cc2ccccc2[C@@H](N)C1=O |
139,322,289 | CC1(C)C2C3C(C)(C4(C)C5C6C(C)(C)C67C(CC(O)(C(F)(F)F)C(F)(F)F)CC547)C34C(O)CC214 |
143,524,816 | CC.CC.CC.CC(C)Cl.CCC.CCC1(C)CCCC1(C)C.O=CNC(=O)C1CCCCC1 |
24,770,900 | O=C(OCCF)N1CCC(N2CCC(c3cccc4ccoc34)CC2)CC1 |
154,215,996 | CCCC(=O)OCC(C)C(=O)Cl |
87,436,544 | CC/C(=N\Nc1cc(F)cc(F)c1)c1cccnc1 |
157,454,557 | O=C(CCc1cccc([N+](=O)[O-])c1)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O |
160,964,238 | COc1ccc(I)cc1.COc1cccc(Br)c1 |
89,273,911 | CC1(C)CC1/C=C(/I)C#N |
58,531,196 | CC(C)c1cnc(C(C)C)c2[nH]ccc12 |
124,549,846 | CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 |
153,799,060 | O=C(O)c1csc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)NC(c3ccc4c(c3)OC(F)(F)O4)C2=O)n1 |
129,433,315 | Cc1cc(C(=O)N(C)[C@H](C)[C@@H]2CN(Cc3ccccc3)CCO2)co1 |
167,557,675 | Cc1ccc(OCC(O)CCCC(c2ccccc2)c2ccccc2)cc1 |
118,302,198 | Cc1cc(NC(=O)c2c(Cl)c(S(=O)(=O)N[C@H](C)C(F)(F)F)cn2C)cc(Cl)n1 |
13,441,572 | COc1ccc(-c2c(-c3ccccc3)c(=O)oc3ccccc23)c(OC(C)=O)c1 |
170,701,655 | CN1CCC(/N=C(\N)NC#N)CC1 |
162,466,885 | [H]/[O+]=C(/Oc1ccc(SCCCCC)c2ccccc12)C1CCCC1 |
141,918,030 | CCCC/C(C)=C(\C)COC1=CC=C(Cc2ccccc2)C[CH]1.[H][H] |
162,282,475 | CC(O)CCCC(=O)C=C[C@H]1CCCC(=O)N1CC=CCCCC(=O)O.CC(S)CCCC(O)C=C[C@H]1CCCC(=O)N1CC=CCCCC(=O)O.O=C(O)CCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)COc1ccccc1.O=C(O)CCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)CSc1ccccc1 |
39,835,262 | Cc1cccc(OCC(=O)NC[C@@H](c2ccc(F)cc2)N(C)C)c1C |
53,526,347 | O=C(Cc1cn2ccccc2n1)Nc1cccnc1 |
22,509,130 | O=c1c2c(ncn1Cc1ccccc1)CCN(CC#Cc1ccc(I)cc1)C2 |
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