CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
144,219,619 | CC.CN(C)C.COc1ccc(CC(=O)NCCN2CCOCC2)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C.COc1ccc(CC(=O)OCCN)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C |
25,843,709 | Cc1c(Cl)ccc2s/c(=N\C(=O)c3ccn(C)n3)n(C)c12 |
159,201,553 | C[Si](c1ccccc1)(c1ccccc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1.C[Si](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc([Si](C)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc2c(c1)c1cc3sc4ccccc4c3cc1n2-c1ccccc1 |
60,011,546 | Cc1nn(CCN)c(C)c1NC(C)C |
68,485,863 | O=C1[C@@H]2c3cccc(C(F)(F)F)c3CO[C@@H]2CN1Cc1ccccc1 |
44,574,224 | CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4cccs4)cc3)cc2n(CCC)c1=O |
67,917,671 | C=O.NCCCN.Oc1ccccc1 |
168,281,298 | CCOc1ccccc1NC(=O)c1ccc2ccccc2c1NS(=O)(=O)C1CC1 |
21,312,096 | Nc1cc(C(=O)O)cc(N)c1Oc1ccccc1 |
159,108,507 | Cc1ccc2c(c1)B1c3ccc(-n4c5ccccc5c5ccccc54)cc3Oc3c(C)c4c5c(c31)N2c1ccc(C)cc1B5c1ccc(-n2c3ccccc3c3ccccc32)cc1O4 |
117,947,021 | N#Cc1c(Oc2cc(F)cc(Cl)c2)ccc(S(=O)(=O)C(F)F)c1CO |
54,001,226 | CC(OCCCN1CCN(C(=O)C=Cc2ccc(O)c(O)c2)CC1)(c1ccccc1)c1ccc(Cl)cc1 |
143,840,800 | CC.CC.CC.Cc1cc2ccc3ccccc3c2cc1C |
70,500,226 | O=C(O)CSC1CNO1 |
93,128,231 | CC[C@@H](C)N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)C(=O)c1ccccc1Cl |
68,587,731 | CC1(c2cccc(F)c2)NS(=O)(=O)N=C1c1cccc(F)c1 |
97,104,141 | c1ccc2c(c1)CCSC[C@@H]2N[C@H]1CCO[C@]2(CCSC2)C1 |
19,386,393 | C/C=C/C1COC(C#Cc2cnc(-c3ccc(F)c(F)c3)nc2)OC1 |
143,769,267 | N#Cc1c[nH][nH]c1=S |
425,733 | CN(C)CCOC(=O)c1cccc(CCBr)c1 |
125,416,676 | CC(=O)N1C[C@@H]2CN(C(=O)NC3CCCCC3)CCN2[C@](C)(CO)C1 |
91,631,679 | O=C(NC1CCN(c2ncnc3c2CCCC3)CC1)c1c[nH]c(=O)[nH]1 |
95,346,785 | Cc1cc(NC(=O)CCN2CCC[C@H]2Cn2cncn2)no1 |
83,282,062 | CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1-c1cccc(C)c1C |
162,158,053 | CC1=CC(C)=NC1.CC1=CC(C)=NC1.CC1=Nc2ccc(C)cc2C1.CC1=Nc2ccc(C)cc2C1.Cc1cc2nc(C)[nH]c2cn1.Cc1cc2nc(C)[nH]c2cn1.Cc1ccc2[nH]c(C)nc2n1.Cc1ccc2[nH]c(C)nc2n1.Cc1ccc2c(ccc3[nH]c(C)nc32)c1.Cc1cnc(C)[nH]1.Cc1cnc(C)[nH]1.Cc1cnc(C)[nH]1.Cc1cnc(C)[nH]1.Cc1cnc(C)o1.Cc1cnc(C)o1.Cc1cnc(C)s1.Cc1cnc(C)s1.Cc1cnc2nc(C)[nH]c2c1.Cc1cnc2nc(C)... |
26,227,113 | C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1ccccc1OC)C2 |
50,807,684 | Cc1ccc(NC(=O)C2CCN(Cc3cc4ccccc4n3Cc3cccc(Cl)c3)CC2)cc1F |
99,815,543 | CNC[C@H](C)CNC(=O)Cc1c(-c2ccccc2)nc2ccccc2c1C |
170,781,169 | [C-]#[N+]c1nc2c(C(C)C)cc(=O)n(C)c2cc1OC1CCNC1 |
3,171,788 | CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 |
69,466,965 | CCOC(=O)c1cccc2[nH]nc(OCCCSc3nc4ccccc4n3CC(=O)O)c12 |
159,404,234 | CN(C)S(=O)(=O)NC(=O)OCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1.CN(C)S(=O)(=O)NC(=O)OCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1 |
20,160,470 | NC1=NC(Br)=CC2=C(C1)c1ccccc1Cc1ccccc12 |
68,966,563 | Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)N2CCS(O)(O)CC2)cc1 |
118,971,068 | CC1(C)Cc2c(sc3nc(C(=O)NS(=O)(=O)CCCN4CCOCC4)cn23)C1(C)C |
168,761,777 | CC(=O)CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCSOOO)c4ccc(SOOO)cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21 |
91,778,586 | Cc1ccnc(SCC(=O)NCc2ccc3nonc3c2)n1 |
100,321,033 | CCCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC |
95,620,387 | CCc1nc([C@@H](C)NC(=O)CC2CCCC2)cs1 |
24,783,919 | Cc1onc(-c2ccccc2)c1C#Cc1cnc(N)cn1 |
121,439,721 | C[C@@]1(N2C(=O)c3cccc(OCC(=O)O)c3C2=O)CCC(=O)NC1=O |
124,784,924 | O=C1[C@@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]1[C@@H]1[C@@H]2[C@H]2[C@H]3C(=O)[C@@H]3[C@H]2[C@H]1[C@@H]5[C@@H]43 |
118,506,455 | c1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ncc6c7ccccc7n(-c7ccccc7)c65)c43)c3oc4ccccc4c3n2)cc1 |
161,276,027 | CC(C)c1cccc(C(F)(F)F)c1.Cc1cc(C(C)C)ccc1Cl |
167,336,955 | CC(C)(C)c1ncc(S(N)(=O)=N[Si](C)(C)C(C)(C)C)s1 |
126,601,970 | Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c1-c1ccc(OCCc2ccc(F)cc2F)cc1 |
100,144,034 | O=C(COc1ccccc1Cl)NCc1ccc2ccccc2c1 |
41,080,083 | COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC |
134,444,585 | CCOC(=O)Cn1c(=O)n(C2C[C@H]3CCC[C@@H](C2)N3C2CC(C)CC(C)CC(C)C2)c(=O)c2ccccc21 |
87,946,409 | CC(C)(C)c1ccc2c(c1)Cc1c-2ccc(C(C)(C)C)c1COC=O |
54,345,351 | CC=C(C)O[Si](C)(OC)OC |
157,007,299 | CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)C |
57,083,801 | COc1cccc(-c2cccc(CN3CC=C(c4ccccc4)CC3)n2)c1 |
124,994,417 | Cc1ccc(S(=O)(=O)N2CCO[C@H](c3ccc(Nc4ccccn4)cn3)C2)cc1C |
169,830,732 | CC(C)c1cc2ccc3c(c2[nH]1)NCCS3 |
161,663,452 | COc1ccc(NC(=O)N2CCC3=C(C2)SC(C(N)=O)(c2cc(-c4cccs4)ccc2N)N3)cc1 |
25,489,144 | O=C(O)CC[C@H](NC(=O)[C@@H](Sc1ccccc1)c1ccccc1)C(=O)O |
139,696,461 | O=CC1C2CCC(C2)C1CCNS(=O)(=O)c1ccccc1 |
44,150,184 | CCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCC/C=C\CCCCCCCC |
126,339,107 | CCOC(=O)COc1c(I)cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC |
58,220,763 | COC(=O)c1nc(-c2ccc(C)cc2F)nc(NCc2ccco2)c1Cl |
139,705,982 | O=C(O[C@@H]1CCCC[C@@H]1c1cccc2ccccc12)c1ccc(Cl)cc1 |
71,184,486 | NCC1(c2cccc(Cl)c2)CCC(N2CC(=O)N3CCC=C3C2=O)CC1 |
6,367,267 | CCC[C@H](C)CO[P+](=S)S |
93,615,740 | Cn1cnnc1[C@@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1 |
58,308,898 | CN(CCO)CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[... |
166,559,623 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCOCCC(=O)NC1CCN(Cc3ccc4c(c3)NC(=O)C4)CC1)c1nnc(C)n1-2 |
11,052,316 | COC(=O)C(=O)CCC1CCCC1 |
39,165,681 | C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)c1cc2ccccc2o1 |
5,938,802 | COc1cccc(/C=N\NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)c1OC(=O)c1ccccc1 |
7,972,249 | CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2[N+](=O)[O-])C1=O |
89,406,076 | NC(=N\CCc1ccccc1)/N=C(\N)NN1CCCC1 |
3,462,083 | O=C(COC(=O)c1ccc(Cl)nc1)NC1CCCC1 |
168,283,864 | C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC |
165,117,527 | CC(C)(N=[N+]=[N-])c1cnc(NC2CNC2)c2cnc(Cl)cc12 |
66,660,999 | CC[C@@H]1C(C(CC)(C(=O)O)C(=O)O)CCN1C(=O)OC(C)(C)C |
165,135,586 | CC(=O)CC1(OCc2ccccc2)COCc2c1oc(=O)c1sc(-c3cnn(PI)c3)cc21 |
122,536,898 | C=C(/C=C/C=C1c2ccccc2N(C)c2ccccc21)C(C)(C)c1ccccc1C |
118,356,763 | CN(C)C/C=C/C(=O)N1CC2CC(C3=C4C=NC=C[N+]4(N)C(c4ccc(C(=O)Nc5ccccc5)cc4)=N3)CC2C1 |
153,069,791 | C=Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3oc4ccc(-c5cc(-c6ccc7oc8ccc(-n9c%10ccccc%10c%10cc(-c%11cccc(C=C)c%11)ccc%109)cc8c7c6)cc(-c6ccc7oc8ccc(-n9c%10ccccc%10c%10cc(-c%11cccc(C=C)c%11)ccc%109)cc8c7c6)c5)cc4c3c2)c1 |
59,802,026 | Cc1ccccc1CNC(=O)c1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12 |
71,685,764 | Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C2CCCC2)C2CCCC2)cc1 |
141,597,375 | CCOC(=O)N(C(=O)OCC)c1cc2c3cccc4cccc(c5ccc6c(c1C(=O)N(c1c(C(C)C)cccc1C(C)C)C6=O)c52)c43 |
89,100,487 | CCC[C@H](NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)C(CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |
92,175,793 | O=C1CS[C@H](c2ccc(F)cc2)N1c1ccc(Br)cc1 |
42,562,935 | C=CCNC/C=C/COc1ccccc1C(C)C |
88,008,784 | CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCCCO/C(C)=N/OCC=C(Cl)Cl |
145,568,000 | Cc1ccc(-c2c(C)c(-c3ccc4c5c(ccnc35)CCO4)c(C(C)OC(C)(C)C)c(C)c2N[S+](C)[O-])cc1C |
143,046,060 | Cc1cc(-c2ccc(N)c(N)c2)ccc1N |
169,551,300 | CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)[C@H](C)NC(=O)N(C)C)c2ccccc2)nc1F |
71,738,990 | CC(C)(C)c1cccc(NC(=O)c2csc(N3CCc4nc(N)ncc4C3)n2)c1 |
53,063,478 | CCN(C(=O)CCc1nc(-c2nn(-c3ccc(C)cc3)c(=O)n(CC)c2=O)no1)c1ccccc1C |
75,427,248 | Fc1cc(Br)cc(NCc2cn3cccnc3n2)c1 |
88,556,474 | CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(C5C=c6c(n(-c7ncc(-c8cc(-c9ccccc9)cc(-c9ccc(-c%10ccccc%10)cc9)c8)cn7)c7ccccc67)=CC5)ccc43)cc21 |
163,593,334 | COCCCOC1CCN(C2CCCCC2)C(C[S+]([O-])c2nc3ccccc3[nH]2)C1C |
159,309,287 | CC(C)(C)c1cc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)n[nH]1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Sc3cccc(C(F)(F)F)c3)n2)cc1.Cc1cc(Cl)ccc1Sc1nc(Nc2ccc(P(C)(C)=O)cc2)ncc1C(F)(F)F |
158,688,575 | CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCOC(CO)C5)cc4s3)C2)nc1 |
88,383,301 | COc1cc(OC)c(C(=S)N[C@H]2CCN(C3C4CCCC3CCC4)C2)cc1C |
7,216,382 | Cn1ncc2c(NCCO)nc(Nc3ccc(F)cc3F)nc21 |
145,467,026 | CC1CC(N(C)CCC(=O)NCCCCc2ccc(-c3cccnc3)cc2)CC(O)O1 |
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