CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
144,084,624 | C.CC.CC1(C)NC=Cc2ccccc21.CN |
170,016,579 | COc1cc(CC(C)(C#N)N(C)Cl)ccc1C=O |
57,865,669 | CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5ccc6c(c5)cc(-c5ccccc5)c5cc(-c7cc8ccccc8cc7-c7ccccc7)ccc56)ccc4c3)cc21 |
5,260,966 | CCOC(=O)CC(=O)N1CCc2nc(-c3ccccn3)nc(N3CCCCCC3)c2C1 |
58,630,166 | COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(N(C)C)cc2)CC3)c(C(=O)NCCO)c1 |
145,753,878 | C[C@H](O)C(=O)OCC(C)(COC(=O)[C@H](C)O)COC(=O)[C@@H](C)O |
97,814,354 | Cc1cc(C)cc([C@H]2CCN(C(=O)Cc3cccnc3)C2)c1 |
140,755,814 | Cc1nc(NCc2cccc(B(O)O)c2)nc(-c2ccc3c(C(N)=O)cccn23)n1 |
94,013,851 | Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1ccc(Cn2ccnc2C)cc1 |
164,875,791 | CC(C)OCC12CCCN1CCC(C)(C)C2 |
169,911,339 | CC(C)(F)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N1Cc2ncc(Cl)cc2C1=O |
89,436,108 | CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)C5COCCN5C)CCC45C[C@@]35CC[C@]21C)C(C)(C)O |
54,593,779 | CC1(C)C(=O)NC(=O)N1CC(N)=O |
145,489,520 | C=c1/c(=C\c2ccc(SC)cc2)o/c(=N\C2CCCC2)n1CC |
165,359,993 | COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](O)C(C)C |
155,355,288 | COP(=O)(CCCOP(OCCCP(=O)(OC)OC)N(C(C)C)C(C)C)OC |
58,714,614 | C[C@@H](C(=O)O)[C@](O)(Cn1cncn1)c1ccccc1 |
89,858,085 | CN(C)CCOC(c1ccccc1)c1ccccc1.Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O |
12,345,000 | O=C1CCN2C(=O)CCC2C1 |
89,335,695 | CCc1ccc(C(=O)O)c(N=O)c1 |
129,172,544 | C1=Cc2c(c3cc(-c4ccc(C5=N[C@@H]6C(C=C5)CC=C5C=CCNC56)c5ccccc45)ccc3c3ccccc23)CC1 |
21,556,529 | CC(Cl)(C(=O)OCc1ccccc1)c1ccc(-c2ccccc2C#N)cc1 |
56,596,459 | CCCCCOc1ccc2c(C(=O)Nc3cccc(OCC(=O)O)c3)cccc2c1 |
166,774,646 | CC(NC(=O)c1cncc2ccn(CC3Cc4ccccc4O3)c12)C12CC1(C(=O)O)C2 |
134,252,657 | c1ccc(-c2ccc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)c6ccccc56)c5ccccc45)c3)s2)cc1 |
142,376,269 | CNc1ccc(/C=C/C(=O)O)c(C)c1N |
158,163,377 | CC1(C)c2cc3c(cc2-c2ccc4ccccc4c21)-c1ccccc1C3.CC1(C)c2ccccc2-c2cc3c(cc21)[nH]c1c2ccccc2c2ccccc2c31.c1ccc2c(c1)Cc1cc3sc4c5ccccc5c5ccccc5c4c3cc1-2.c1ccc2c(c1)Cc1cc3sc4cc5ccccc5cc4c3cc1-2.c1ccc2c3c(ccc2c1)-c1cc2c(cc1C3)oc1ccccc12.c1ccc2c3c(ccc2c1)-c1cc2c(cc1C3)sc1ccc3ccccc3c12.c1ccc2cc3c(cc2c1)Cc1cc2sc4ccccc4c2cc1-3 |
142,885,559 | NCCC[C@H]1C(=O)N(Cc2ccccc2)CC2N(C(O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccccc3)CC(=O)N21 |
163,420,024 | CC1=C(c2ccnc3ccc(-c4cncc(NC(CO)C(C)(C)C)c4)cc23)NC2C=NC=C(c3cc(F)cc(NCCN(C)C)c3)C2C1 |
118,549,854 | Cc1cc(N)c(OC2CC2)cc1C1=CCN(C(=O)OC(C)(C)C)CC1 |
90,366,983 | CC(C)Cc1cc(-c2cccc(-c3cccnc3)c2)nc2c1ccc1c2ccc2c(CC(C)C)cc(-c3cccc(-c4cccnc4)c3)nc21 |
129,227,641 | CCCOc1cc(F)c(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)c(F)c1 |
145,300,613 | CC(C)(C)OC=O.CNCC(=O)O |
139,734,021 | CCCCCC(CC(=O)Nc1cc(CO[Si](C)(C)C(C)(C)C)ccc1C(C)(C)C)c1ccccc1 |
143,718,898 | CCCC1=NC=CCC(OC)=C1C |
20,252,972 | Fc1ccc(CBr)cc1Oc1cccc(Cl)c1 |
68,542,987 | O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1C=C[C@H]2CC1 |
2,409,228 | Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C(=O)[C@H]2C)cc1 |
167,708,538 | C#CCCC(OCCCC/C=C\CC)OCCCC/C=C\CC |
93,536,159 | CC(C)COC(=O)N[C@@H]1C=CS(=O)(=O)C1 |
135,311,262 | COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H]3CN(C(=O)O)C[C@@H]3O)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1 |
157,368,295 | Cc1cnc(Nc2cccc3cnn(C)c23)nc1C(C)(C)C |
70,458,104 | CC(NCCN)C1CCOC1 |
169,972,532 | O=C(c1c[nH]c2ccccc12)N1CC(=C2CN(S(=O)(=O)c3ccc4ncsc4c3)C2)C1 |
57,556,031 | COc1cc(N(C)C)nc(C)n1 |
151,404,327 | CN(CCC1CCOCC1)c1nc2c(c(NC3(C)CC3)n1)[S+]([O-])CC2 |
44,441,401 | COc1ccc(-n2c(SCC#N)nc3scc(C)c3c2=O)cc1 |
144,391,773 | CC.CC.c1ccc(-c2nncc3c2CCCCCC3)cc1 |
156,687,448 | c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2cc(N(c4ccccc4)c4ccc5ccccc5c4)ccc2C3(c2ccccc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1 |
17,122,277 | O=C(O)CCc1nc(-c2cccc(Cl)c2Cl)no1 |
145,463,757 | COc1c2cc(cc1OP(=O)(O)O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/CC[C@@H](OC)CCC2 |
71,418,799 | C#CC(C#CC=O)=C(C#C)C#CC=O |
154,103,113 | Cc1nn(C)c(C2=NC3(CCCCC3)ON2)c1[N+](=O)[O-] |
25,353,537 | CN(Cc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2ccccc21)C1CCCCC1 |
90,437,492 | O=CC1=CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CN1 |
124,278,105 | FC(F)(F)c1cccc(-c2nc(Cl)cc(Nc3ccc(Br)c(Cl)c3)n2)c1 |
14,074,158 | Fc1ccc(C2(CBr)OCC(COc3ccc(N4CCN(c5nc(-c6ccccc6)nc6c5CCCC6)CC4)cc3)O2)cc1 |
135,297,908 | CCCCCCCCCCOC(=O)c1ccc(OCCOc2ccccc2)cc1 |
67,498,803 | CC[C@]12COCCN1c1nc(-n3ccnc3-c3ccc(F)cn3)ncc1-n1c(C)nnc12 |
164,623,497 | O=C(O)[C@H]1NC[C@@H]2NCC[C@@]21CCCB(O)O |
5,642,401 | CCN1CCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccccc23)CC1 |
167,378,866 | c1ccc(-c2nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)n2)cc1 |
16,193,078 | COc1ccc(-n2nc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c3ccccc3c2=O)cc1OC |
88,108,754 | C[Si](NC(=O)c1ccccc1)c1ccccc1.[Zr] |
167,267,124 | CC(C)(C#Cc1cc(=O)n(-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c([C@H]3C[C@H]3CF)c2CF)n1)S(C)(=O)=O |
69,047,134 | NC(=O)N(Cc1ccc(C(F)(F)F)c(N2CCCCC2)c1)c1cccc2c1CC(O)CC2 |
141,937,126 | CC(F)COc1ccc(OCC(F)(F)F)c(C(=O)OCCl)c1 |
165,107,985 | CC[C@@H]1CCCOc2c(ccc(F)c2F)[C@H](c2ccccc2)N2CN1C(=O)c1c(O)c(=O)ccn12.CC[C@H]1CCCOc2c(ccc(F)c2F)[C@@H](c2ccccc2)N2CN1C(=O)c1c(O)c(=O)ccn12 |
166,974,744 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4)cc4c3oc3cc5ccccc5cc34)n2)cc1 |
32,073,879 | CCOC(=O)N1CCC[C@H](C(=O)NCc2ccc(F)cc2)C1 |
29,956,349 | O=C(NCc1cn2ccccc2n1)c1cc(Br)ccc1O |
146,597,610 | COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(C(=O)NCc3ccc(Cl)cc3)o2)c(F)c1 |
170,528,708 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC |
144,674,262 | C=C(N)/C=C\C.CCCC(C)OCC1C[C@H](C)CC[C@H]1C(C)C(O)C(O)C(C)[C@@H]1CC[C@@H](C)CC1CO[C@](C)(O)CCC |
117,703,893 | NCCN1CCN(C2COC2)CC1 |
145,163,317 | C=C(C)C/C=C\CC.C=C/C=C\CCCC(/C=C\C(C)N(/C(C)=C/C(=C\C(C)CC)c1ccc2ccccc2c1)C(/C=C\CC)=C/C)=C/C.CC.CCC(C)CC |
19,878,502 | C[Si]1(C)OC2CCCCC2(C(=O)c2ccccc2)O1 |
88,089,262 | COC1=C2C(C(=O)NC(=O)N2C2CC2)C(N)(C(F)F)C(F)=C1N1CCC(C(N)COC(F)(F)F)C1 |
158,397,169 | COC(=O)[C@@H](NC(=O)NCCCCl)C(C)C.O=C=NCCCCl |
141,733,918 | C=CC(=O)N1CCC(NC(=O)[C@@H]2Sc3nccc4c3C2NC(=O)N4c2cccc(-c3ccccc3)c2)C1 |
92,324,216 | Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C |
144,819,873 | C/C=C(\C)C(Cc1ccc(NC(=O)CNCC)cc1)NC=O.C1CCNC1.C=C/C=C/S.C=NCC |
131,775,253 | CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC(C)C |
139,730,729 | Clc1cc2nc3c(nc2cc1Cl)-c1cccc2cccc-3c12 |
44,534,396 | N#Cc1ccc(N/C(=N/CCc2c[nH]c3ccccc23)Nc2ccc(-c3ccccc3)cc2)c(O)c1 |
160,464,081 | CCOC(=O)CCn1cc2cc(CC(=O)c3cccc(C(F)(F)F)n3)ccc2n1 |
58,930,753 | CC1(C(=O)O)CC2c3ccccc3C1CC21OCCO1 |
170,648,567 | C[C@@H]1CCOCCCOc2ccc3c(c2)c(nn3C2CCCCO2)-c2cnn1c2 |
129,344,740 | CN(C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)[C@H]1CCOC1 |
68,520,507 | Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1CCCN(C(=O)O)C1 |
89,686,886 | O=C(O)NC1CCCCC1NC1CCCN(c2ccc(-c3nc4ccccc4o3)cc2)C1 |
22,037,732 | c1cc2nc-2n1 |
139,923,311 | CCCCOC(CC)C(C)OC(=O)O |
98,343,963 | O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(-c2nnnn2C2CC2)c1 |
145,118,071 | C=C(N)/C(=C/C/C=C\C)N(N)Cc1ccc(OC)cc1 |
140,567,415 | Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)C2(CP(=O)(O)O)C[C@H]12 |
136,391,108 | [H]/N=c1\ncn(CCc2cccc(F)c2)c2nc(SC3=COC(c4ccccc4Br)O3)[nH]c12 |
51,937,084 | C[C@@H](OC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1nc(-c2cccs2)no1 |
130,270,372 | C1=CC2c3ccccc3C3(c4ccccc4-c4ccccc43)c3cc(N(c4ccccc4)c4cccc5c4Oc4ccccc4-c4ccccc4-5)ccc3C2C=C1 |
157,127,278 | CC(Cl)OC(=O)Cl.Cc1ccccc1-c1nc(C2CCNCC2)nc2ccccc12 |
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