CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
143,237,069 | CN(Cl)CCCCCn1cnc(C(=O)NCc2ccc(F)cc2)c(OS(C)(=O)=O)c1=O |
146,329,009 | CC(C)(CC=O)CS(C)(C)C |
68,675,234 | CCN1C(=O)C(CC)(CC)C(=O)N(CC)c2cc(O)ccc21 |
153,448,647 | CCCCCCCCCCCCOc1ccc(C(O)(c2ccc(OCCCCCCCCCCCC)cc2)c2ccsc2-c2cc3sc(-c4sccc4C(O)(c4ccc(OCCCCCCCCCCCC)cc4)c4ccc(OCCCCCCCCCCCC)cc4)cc3s2)cc1 |
15,165,849 | COc1ccc(-c2c(-c3ccc(OC)cc3)n(C)c(=S)n2C)cc1 |
164,609,259 | C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)C([C@@H](C)CCCOC(C)=O)=C(C)[C@H]2n1cc(-c2ccccc2)nn1 |
141,394,836 | C=CC1(C)N(c2ccccn2)C(C)(C)C(c2ccccn2)=C(C(F)(F)F)C1(C#N)c1ccccn1 |
134,182,049 | CC1(C)CC(C#N)CC(C)(Cn2c(=O)n(CC3(C)CC(C#N)CC(C)(C)C3)c(=O)n(CC3(C)CC(OC#N)CC(C)(C)C3)c2=O)C1 |
157,440,407 | CCSc1c(OC)ccc(F)c1C.Cc1cc2ccc(F)c(C)c2s1.O=C=O.O=C=O.O=COO |
13,364,871 | ClC1=CCC(c2ccncc2)CC1 |
160,170,349 | c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccc(-c4ccc5oc6ccccc6c5c4)cc23)c1.c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccc(-c5cccc6c5oc5ccccc56)cc34)c2)cc1.c1ccc2c(-c3c4ccccc4c(-c4cccc5ccccc45)c4cc(-c5cccc6c5oc5ccccc56)ccc34)cccc2c1.c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccc(-c6ccc7oc8ccccc8c7c6)cc45)cc... |
57,934,234 | CCCN(Cc1ccc(OCCN2CCOCC2)cc1)c1cc(OC)ccc1C1CCc2cc(O)ccc2C1 |
142,128,088 | CCC1N=C(Nc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)N=C1C1CC1 |
163,820,538 | [B]C1(C)CC(NCS)CCN(P)C1 |
66,629,556 | COC(=O)c1cc(C(=O)c2ccc(OCc3cccc(Cl)c3)cn2)ccc1F |
89,150,886 | C#CCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@H]3OC(CO)[C@H](O)C(O)C3O)C2O)C(O)C1NC(C)=O |
141,233,663 | CCCCCCCCC(CCCCCCCC)(CCCCCCCC)CCCCCCCCCOP(=O)(O)O |
72,109,825 | O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCCC(=O)N2Cc3ccccc3C2)s1 |
1,492,970 | CCO[C@@H]1N(C)C(=O)C(C#N)=NN1c1ccccc1 |
87,414,967 | CC1=C2C[C@H]3C(CC=C4CC(=O)CCC43C)[C@@H]2CCC12O[C@@H]1CC(C)CN(CCNC(=O)C(F)(F)F)C1[C@H]2C |
59,672,588 | O=C(Nc1ccccc1)c1ccc(-c2ncccc2Cl)cn1 |
91,689,411 | N#Cc1cn(C(=O)C(c2ccccc2)c2ccccc2)c2ccccc12 |
162,185,705 | C=CC[C@@H](Cc1ccccc1)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C.C=CC[C@@H](Cc1ccccc1)C(=O)N1[C@H]2c3ccccc3OC[C@H]2OC1(C)C.CC1(C)O[C@@H]2COc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1ccccc1)C[C@H](O)CI.CC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1ccccc1)C[C@H](O)CI |
169,853,276 | CCC1(C)c2ccccc2-c2c(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)c3)cccc21 |
12,127,655 | CCOC(=O)c1c2nc(c(C(=O)OCC)c3ccc([nH]3)c(C(=O)OCC)c3nc(c(C(=O)OCC)c4ccc1[nH]4)C=C3)C=C2 |
4,670,332 | O=C(COc1ccc(Br)cc1)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 |
138,534,035 | CNC(=O)c1cc(C)cc2c1OCC2(CO)c1ccccc1 |
158,676,815 | CCOc1ccccc1Nc1cc2[nH]c(C3=CCN=C3)cc2cn1 |
2,328,810 | CCN(CC)S(=O)(=O)c1cccc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c1 |
89,907,409 | CN(C)c1ccc(NC(=O)CC2(O)NC(=S)N(c3ccc(F)c(CCc4ccc(Cl)cc4)c3)C2=O)cc1 |
58,196,372 | CCO/N=C(\C(=O)N[C@H](C(=O)O)[C@@H]1NC(C(=O)O)C(Sc2nc(-c3cc[n+](C)cc3)cs2)=CS1)c1nsc(N)n1 |
69,209,790 | COc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)Nc3ccc4[nH]ncc4c3)cc1)NC(C)(C)C2 |
143,418,429 | CO[C@H](c1ccc(C2=CC=C(C)N(O)C2)cc1)[C@H](C)CF |
157,695,114 | CC[N+](C)(C)C.O=[P+]([O-])O[O-].[H][H] |
39,984,402 | CCc1noc([C@@H](C)N2CCC(NS(=O)(=O)c3ccccc3)CC2)n1 |
82,230,684 | Cc1cc2ccc(N3CCNCC3)cc2[nH]1 |
154,618,751 | CCOC1CCNc2ccccc2S1(=O)=O |
157,863,218 | Clc1ccc(N2CCN(CC3CCCCC3)CC2)cc1.Fc1ccc(N2CCN(CC3CCCCC3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCN(CC3CC3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)cc1.[C-]#[N+]c1ccc(N2CCN(CC3CCCC3)CC2)cc1.[C-]#[N+]c1ccc(N2CCN(CC3CCCCC3)CC2)cc1.c1ccc(N2CCN(CC3CCCCC3)CC2)cc1 |
59,261,215 | O=C(NCCCc1ccccc1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2 |
16,589,162 | Cc1oc(-c2ccccc2)nc1CSc1nnc(C(F)(F)F)n1C |
161,539,119 | CC1(C)CC2(OC(C)(C)C(=O)N2c2ccccc2)C(C(N)=O)C(C)(C)N1 |
99,790,629 | CC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1N)c1c(C)noc1C |
6,931,846 | O=C(O)[C@@H]1CC(=O)N(C2Cc3ccccc3C2)C1 |
68,490,941 | O=C(c1ccccc1OC(F)(F)F)N1c2ccccc2-c2ccccc2C1c1c[nH]c2ccccc12 |
140,688,854 | Cc1ncc(C(=O)COc2ccnc(C(F)(F)F)n2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1 |
17,639,233 | CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc2c(c1)OCCO2 |
150,365,914 | O=Cc1ccccc1Oc1cccc(Br)c1[N+](=O)[O-] |
169,659,435 | CC(C)N1CCOCCC1(C)CO |
53,560,524 | Cc1csc(CCCNC(=O)NCCC(=O)N2CCCCC2)n1 |
87,240,500 | CSC[C@H]1NC(=O)[C@@H](Cc2ccsc2)NC(=O)C[C@@H](/C=C/CS)OC(=O)C[C@H](O)[C@@H](C(C)C)NC1=O |
71,026,679 | CCN(CCOC)C(=O)c1csc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1 |
88,392,388 | O=C1OC(=O)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1 |
124,841,122 | CS[C@@H]1CN([C@@H](C)C(=O)NCCc2cccs2)C[C@H]1N(C)C |
153,286,266 | Cc1cc2sc3ccccc3c2cc1C(C)(C)C |
67,734,561 | C=CC1COC(c2ccc(-c3ccc(-c4ccc(OCCCCCCC)c(F)c4F)cc3)c(F)c2)OC1 |
134,556,349 | CNCCCCC(C)(C)C(C)(C)C |
45,073,117 | CCCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(C(=O)O)cc1 |
129,418,562 | COC(=O)[C@]1(N)CC[C@H]1Cc1ccccc1 |
69,402,689 | CC(C)Oc1ccc(C2(C)Nc3cc(S(N)(=O)=O)ccc3S2)cc1 |
160,731,740 | c1ccc(-c2nc3cc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)ccn3c2-c2ccccc2)cc1 |
593,296 | CN(C)C(=O)c1ccc2ccccc2c1 |
135,570,207 | O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1cccc(Cl)c1 |
58,298,670 | CN(C(=O)c1ccccc1)c1cccc(C(=O)Cl)c1F |
70,359,592 | C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(O)CO |
100,868,417 | COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@H]43)C2=O)cc1OC |
53,059,858 | Cc1cc(-c2ccc(C)c(S(=O)(=O)CCC(=O)Nc3ccccc3Cl)c2)on1 |
161,176,814 | [Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2cc(-c3ccccc3)ccn2)ccc2c(-c3ccccc3)c(-c3ccccc3)n(-c3[c-]c4c(cc3)c(-c3ccccc3)c(-c3ccccc3)n4-c3ccccn3)c12.[c-]1c(-c2ccccn2)ccc2c(-c3ccccc3)c(-c3ccccc3)n(-c3[c-]c4c(cc3)c(-c3ccccc3)c(-c3ccccc3)n4-c3ccccn3)c12.[c-]1c(-c2ccccn2)ccc2cc(-c3ccccc3)n(-c3[c-]c4c(cc3)cc(-c3ccccc3)n4-c3ccccn3)c12 |
160,958,955 | CC(=O)[C@@]12[CH]CC3(C)C(=CCC4C5(C)CC[C@H](O[C@@H]6OC(C)[C@@H](O)[C@H](C)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)[C@@H]5CC[C@]43C)C1CC(C)(C)CC2.[V].[W] |
164,933,710 | CC(C)Oc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC5=NCC(Cc6cccnc6)CO5)cc4F)c23)cc1C#N |
67,649,774 | OCCc1occc1I |
118,909,318 | CCOC(=O)CCN1CCN(C(=O)OC(C)(C)C)CC1CF |
142,688,598 | CCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(F)cc2F)CCN1Cc1ccc(Oc2c(C)cc(NS(C)(=O)=O)cc2C)nc1 |
22,573,093 | Cc1scnc1CCC(=O)C(C)C |
118,717,406 | Cc1nc(C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12 |
71,211,081 | CCC(C)NC(=O)C1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C |
22,018,910 | O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc2nc(N3CC4CCC3CC4)ccc2c1 |
170,330,001 | O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCNCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)cc1 |
167,099,570 | Cc1ccc(NC(=O)C2(C(=O)NC3CCC(Nc4cc(C(C)(F)P)nc5ccc(C)cc45)CC3)CC2)cc1 |
96,554,398 | CC(=O)N(C[C@@H]1CCCCN1CCO)C(C)C |
155,299,087 | N#Cc1cccc(NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)C=Cc2ccccc2)c1 |
87,741,756 | O=S(=O)(OF)OC(F)(F)C(=C(F)F)C(F)(F)F |
145,654,310 | [B]c1nc([B])c(C)[nH]1.[Re] |
135,179,383 | CCN1CCCc2cc3cc(-c4ccncc4)c(=O)oc3cc21 |
3,085,888 | CCCCC1CCC(c2ccc(C(=O)OC3CCC(CCC)CC3)cc2)CC1 |
19,760,641 | C=CCN(CC=C)c1ccc(Nc2ccccc2)cc1 |
160,229,986 | CCS(=O)(=O)c1ccc(N2C(C)CCC2C)c(Nc2ncnc3cc(OC)c(OC)cc23)c1.O=CC(F)(F)F |
122,415,744 | c1ccc(-c2ccc(-c3c4ccccc4c(-c4cc5oc6ccccc6c5c5c4oc4ccccc45)c4ccccc34)c3ccccc23)cc1 |
53,480,299 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCCCCCCCC |
126,382,127 | CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br |
13,099,816 | CC[Si](C)(CC)OC=C1CCCC1 |
158,609,428 | CC[C@H](C)c1noc([C@@H](N)CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.CC[C@H](C)c1noc([C@H](CC(C)=O)NCc2cnn(C)c2)n1.Cn1cc(C=O)cn1.[B] |
69,490,667 | Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)CCc3ccc(F)cc3)C2)C(=O)O)c(C)c1 |
93,222,525 | COCCCN(Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C)C[C@H](O)COCc1ccco1 |
97,315,316 | CC[C@H]1c2ccsc2CCN1C(=O)c1ccc(C(=O)O)cc1 |
146,378,768 | Cc1oc(F)cc1C(C)(C)C |
11,755,265 | O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cn3ccnc3c(Nc3cccc(Cl)c3)n2)c1 |
154,172,159 | O=C1C=Cc2sc3ccccc3c(=O)c2C1 |
167,506 | O=P([O-])(O)O.O=P([O-])([O-])[O-].[Pb+2].[Pb+2] |
22,151,249 | COc1ccc(C(OC(c2ccc(OC)cc2)c2ccc(C)c(C)c2)c2ccc(C)c(C)c2)cc1 |
14,919,032 | Nc1cc(O)c(N)c2c1C(=O)c1ccccc1C2=O |
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