CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
53,501,213 | Cc1nc(-c2ccccc2)sc1C(=O)NCCNc1cnccn1 |
144,268,609 | CCN(CCNC(=O)[C@@H](/C=C/NC(=O)CC(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 |
235,654 | CCCCCCOC(=O)c1ccc([N+](=O)[O-])cc1 |
100,578,750 | CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 |
154,619,307 | CSS[C@@H](C)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
22,101,473 | COc1cc(C=O)c(S(C)(=O)=O)cc1C(=O)O |
137,429,127 | C=c1c2c(C)ccc3cccc(c(=O)n1C)c32 |
12,912,607 | CC(C)CCCCCNCCCCCC(C)C |
25,980,755 | COc1cccc([C@H](CNC(=O)c2ccc(NC(=O)c3cccs3)cc2)N(C)C)c1 |
25,519,625 | C[C@@H]1CN(CC(=O)N[C@H](C)c2cc3ccccc3o2)C[C@@H](C)O1 |
67,573,235 | COc1cccc(N(Cc2nc3c(F)c(F)ccc3s2)C(=O)CCC(=O)O)c1 |
70,696,561 | COc1cc2c(cc1OCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2 |
46,008,898 | C=CCN(Cc1csc(COc2cccc(Cl)c2)n1)C(=O)c1ccco1 |
148,334,988 | c1ccc(-c2cc3ccccc3c3c2cc2c4c(cccc43)-c3ccccc3-2)cc1 |
100,389,009 | CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 |
161,494,798 | CCOc1c(O)cc2c3c1-c1cc(C)c(O)cc1CC3N(C)CC2 |
6,040,421 | O=C1OC(c2cncc(Br)c2)=N/C1=C/c1ccc(Cl)c(Cl)c1 |
156,489,388 | C=Cc1ccccc1-c1c(C)nnn1-c1ccc(-c2ccc(-n3nnc4ccc5ccccc5c43)cc2)cc1 |
28,285,299 | Cc1cc(CN2CCC[C@H]2c2ccc(C(=O)N(C)Cc3ccoc3)s2)n[nH]1 |
167,504,735 | Oc1cccc(-c2ncc(Sc3ccccc3)[nH]2)c1 |
147,302,386 | CC12C=CC1(C)[n+]1ccc3ccccc3c1-c1cc3ccccc3cc12 |
22,941,566 | CC(C)(C)OC(=O)N[C@H](CNc1ccc2c(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)cccc2c1)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 |
58,900,477 | Cc1ccc(S(=O)(=O)N2c3ccc4c(c3-c3c(ccc5c3CCCC5)NP2(=O)O)CCCC4)cc1 |
687,190 | CCC[C@@]1(C)NC(=S)N(c2ccccc2)N1 |
69,666,187 | COc1cncc(C2=CCC[C@H]3CNC[C@@H]23)c1 |
153,427,618 | Cc1cc(C)c(C)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc[nH]c3=O)c(N3C[C@@H](C)CC3(C)C)n2)c1 |
141,840,590 | CC/C=C(\NC1N=C(c2ccccc2F)c2ccccc2N(CC(F)(F)F)C1=O)c1ccc(Cl)c(Cl)c1 |
153,587,649 | C=C(F)C(=O)N1CCN(c2nc(OCC3CC(=O)N(C)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.CC#N |
129,253,778 | CC(C)(C)OC(=O)NC1C[C@H](CO)[C@@H](O)C1 |
156,724,471 | CC.Cn1cc2cc[nH]c2nc1=O |
58,436,232 | CCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 |
10,205,208 | O=C(O)c1ccc(CN2C(=O)Nc3ccc(C(=O)NCc4ccncc4)cc3S2(=O)=O)cc1 |
95,708,890 | CC(C)[C@H]1CN(C(=O)c2ccc(O)c(Cl)c2)CCCN1CC1CC1 |
90,458,347 | CNC(=O)CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@H](C)O |
135,989,510 | COc1cc(C(F)(F)C2(C)S/C(=N\[C@@H](C)C3CCCCC3)NC2=O)ccn1 |
90,253,667 | CCc1cc(C)c(S(=O)(=O)Cl)c(CC)c1C |
96,510,075 | COc1ccc(CC(=O)N2C[C@@H](n3ccnc3)Cc3ccccc32)cc1 |
159,120,516 | CC(=O)N1CC(C)(C)c2cnccc21.CC1(C)CN(C=O)c2cnccc21.CN1C(=O)C(C)(C)c2cnccc21.CN1CC(C)(C)c2cnccc21.CN1c2ccncc2C(C)(C)S1(=O)=O.COC(=O)N1CC(C)(C)c2cnccc21 |
88,053,352 | C=CC(=O)CC/C=C(\C)C(N)=O |
59,573,265 | Cc1ccc2c(c1)N=Nc1ccccc1N2c1c(C)cc(C(C)(C)C)cc1C |
88,249,674 | NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)n(CCC(=O)O)c(=O)n2CC1=CC=CC2=CC=CCC21 |
168,861,283 | Cc1cc2cc(C(=O)NCC(O)(c3nc(-c4ccc(F)cc4)c(F)c(C(C)(C)O)c3F)C(F)(F)F)cc(OC3CC3)c2nn1 |
6,424,349 | CCOC(=O)NC(C(=O)OCC)C(C)CC |
88,757,977 | O=C(NS)N1CCNC1=O |
122,679,024 | O=C(C1CCS(=O)(=O)CC1)N1CCC2(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC12 |
156,937,305 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC |
126,271,170 | Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)c(C)c1 |
158,922,651 | N#Cc1sccc1N.NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1snc2ccsc12.NC(=S)c1sccc1N.Nc1snc2ccsc12.S |
14,668,185 | CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccccc2)nc2ccc(Cl)cc12 |
125,913,463 | COc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1 |
101,259,176 | c1ccn(CCCCCC[n+]2ccc(-c3cc[n+](CCCCCCn4cccc4)cc3)cc2)c1 |
167,664,452 | Cc1nnc(-c2ccc(OCCCC(=O)CCCC(=O)C(CC(=O)O)SCC(CC(CC(C(=O)NCCCCC(CC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)O)C(C)(C)C(=O)O)C(=O)NCCCCC(NC(=O)CN=[N+]=[N-])C(=O)O)C(=O)N(C)C)cc2)nn1 |
140,819,619 | N#Cc1cnc2c(Cl)cc(N[C@H](c3ccc(F)cc3)c3cn(C4CC4)nn3)cc2c1NC1CCCC2CC21 |
52,352,120 | O[C@@H](COc1ccc2ccccc2c1)CSc1nnnn1C[C@H]1CCCO1 |
124,420,581 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)O |
10,206,060 | Cc1nc(C(=O)N2CCCCC2Cc2nnc(-c3ccccc3F)o2)c(-c2ccc(F)cc2)s1 |
140,665,173 | C(CCN1CCC(C2CCC3CCCCC3C2)CC1)COC1CC2CCCCN2N1 |
18,680,914 | Cc1ccccc1Cn1c(C)nc2ccc(C(=O)NCc3ccccn3)cc21 |
117,863,992 | Cn1cnc(CNC(=O)COc2ccc(CCC[N+]3(CCCc4ccc(OCC(=O)NCc5cn(C)cn5)cc4)CCC[C@H](NC(=O)c4nc(Cl)c(N)nc4N)C3)cc2)c1 |
100,671,406 | Cc1cc(C)c(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)[nH]1 |
16,572,778 | N#Cc1cccc(C(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1 |
88,387,249 | C/C=C/C=C/O/C=C/CCC |
44,390,015 | NC(N)=Nc1ccc(C(=O)NCCCC[C@@H]2NC(=O)[C@H](CCCCNC(=O)CN3CCN=C3N)NC2=O)cc1 |
57,836,751 | C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)c(C)cc23)CN1C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)(C)C)C(=O)O |
142,286,310 | CC(=Cc1ccc(C)cc1)c1ccc2c(c1)c1cc(N(C)c3ccc(C)cc3)ccc1n2C |
159,271,930 | CPCC1CC2C=CC1C2.CPCN1C(=O)C=CC1=O |
59,424,937 | CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncnn4C)cc3n2CC2CC2)cc1 |
7,647,278 | Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1Oc1ccccc1 |
121,411,145 | C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C[C@@H](CO)C(F)(F)F |
12,553,333 | CC(C)(C)C1CCC(C=O)([Se]c2ccccc2)CC1 |
166,712,437 | C=CC(=O)Nc1cc(Nc2nc(Nc3cc(Cl)c(F)cc3C(C)(C)O)cc(OC=O)n2)c(OC)cc1N1C[C@@H]2CN(C)[C@@H]2C1 |
157,652,626 | CC(=O)c1cccc(OCc2ccccc2)c1.CCOCCC(=O)c1cccc(OCc2ccccc2)c1 |
145,744,853 | N#CC1=CB2N(C=C1)B1C=CC=CN1B1C=CC(c3ccc4c(c3)-c3ccccc3-c3ccc(-n5c6ccccc6c6ccccc65)cc3-c3ccccc3-4)=CN1B1C=CC=CN21 |
59,061,530 | COC(=O)C[C@H]1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2CN(CCCNC(=O)[C@@H](C)CCC(=O)OC(C)(C)C)C1=O |
126,382,042 | CC(C)Oc1ccc(/C=N\NC(=O)CNc2ccccc2)c(OC(C)C)c1 |
159,519,312 | CN(C(=O)CO)C1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1 |
153,769,640 | CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C |
59,464,458 | CC(C)C(=O)OCCOC(=O)C(C)CC(=O)O |
42,598,700 | COc1ccc(-n2c(-c3ccccc3)cs/c2=N\C(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 |
167,535,779 | OC(COCC(COCC(O)COCC1CO1)OCC1CO1)COCC(COCC1CO1)OCC1CO1.OC(COCC(COCC1CO1)OCC1CO1)COCC1CO1 |
143,534,641 | CCC(=O)ONC(=O)CCN |
92,351,651 | O=c1c2ccccc2nc(SCc2cc(=O)n3c(n2)sc2ccccc23)n1C[C@H]1CCCO1 |
94,557,767 | NC[C@H]1C[C@@H]1C1CC1 |
167,625,955 | C=CC1(OC)C2CC3CC(C2)CC1C3.C=CC1(OC)CC2CCC1C2.C=CC1(OC)CCCC1.C=CC1(OC)CCCCC1.COC(=O)OC1(C(C)(C)C)CCCC1.COC(=O)OC1(c2ccccc2)CCCC1.COC(C)(C)c1ccccc1.COC(C)(c1ccccc1)c1ccccc1.COC1(C(C)(C)C)C2CC3CC(C2)CC1C3.COC1(C(C)(C)C)CC2CCC1C2.COC1(C(C)(C)C)CCCC1.COC1(C(C)(C)C)CCCCC1.COC1(c2ccccc2)C2CC3CC(C2)CC1C3.COC1(c2ccccc2)CC2CCC1C... |
71,124,744 | COC(=O)c1sc(-c2ccc(-c3cc4ncccn4n3)cc2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(=O)CC1 |
87,304,354 | Cc1ccc(F)cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(-c3cc4ccccc4[nH]3)cn12 |
159,154,616 | O=C(Cc1ccccc1)c1c[nH]c(-c2cnc3cccnn23)c1 |
1,670,031 | Cc1ccc(C)c(NC(=O)COC(=O)/C=C/c2ccccc2)c1 |
40,547,894 | O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccccc1 |
158,958,695 | CC(C)(C)OC(=O)CC1COCc2c(Br)cncc21.CC(C)(C)OC(=O)CC1COCc2c(Br)cncc21.CC(C)(C)OC(=O)CC1COCc2c(Br)cncc21.NC1COCc2c(Br)cncc21.O=C1COCc2c(Br)cncc21 |
90,147,581 | COC[C@H]1OC(N)=N[C@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)[C@H]1F |
146,395,806 | c1ccc(C2=NC(c3ccccc3)NC(c3ccc4c(c3)oc3cccc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c34)=N2)cc1 |
125,811,287 | COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)ccc1OCc1cccc(Cl)c1 |
169,920,891 | C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(C)c(-c4c(F)ccc5ccn(C)c45)c(C)cc23)C[C@H]1C |
144,176,111 | CCc1cn(CCN2CCCC2)c(C2CCN(c3ncnc4c3CCC(=O)N4)CC2)n1 |
70,736,719 | Cc1cnc(CN2CC3(CCC2=O)CCN(Cc2ccc(C)s2)CC3)cn1 |
140,995,096 | C=CN1CCCC1C(=C=O)C(=O)OCC(C)N(C)C |
98,853,390 | CC[C@@H]1CN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC[C@H]1NC(=O)OC(C)(C)C |
59,458,532 | CC(C)CC(F)(F)CO |
161,465,662 | Cc1cnc2c3ccccc3c3ccccc3c2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H... |
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