CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
11,030,840 | CCOC(=O)C1=C(C)NC(=S)NC1 |
131,784,640 | CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
161,017,485 | CC(=O)/C=C/c1c[nH]c2ncc(-c3cc(C)nc(OC(C)C)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC4CC4)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccnc(N4CCN(C)CC4)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(Cc3ccc(F)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CC(CC(=O)OC(C)(C)C)C3)cc12.CCOCCN1CCN(c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)CC1 |
95,590,861 | NC(=O)[C@H](CNC(=O)c1noc2c1CCCC2)Cc1ccc(F)cc1 |
40,063,104 | O=C(Nc1ccccc1N1CCc2ccccc21)C1=CN2CCS(=O)(=O)N=C2C=C1 |
139,765,911 | CCCCc1ccc(C)cc1OCc1ccc(-c2ccccc2COc2cc(C)ccc2CCCC)cc1 |
139,448,152 | CNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)C)[C@@H](O)[C@H]1O |
146,334,322 | C=N/C(=N\Cc1cccc2c1C1CC=CC(n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)=C1O2)c1ccccc1 |
29,433,525 | CCCOc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)cc1 |
168,296,223 | C[C@@H]1CN2c3c(cc4c(N5CC[C@H](C(=O)O)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 |
141,432,729 | C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CC(F)(F)F |
135,881,435 | C[C@@H](OC(=O)c1ccccc1Nc1ccccc1)c1nc2ccccc2c(=O)[nH]1 |
46,247,225 | CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC(C(=O)N(C)c4cccc(C)c4)CC3)cc21 |
158,914,109 | Cc1cc2sc(C(C)(C)C)nc2cc1-c1n(-c2cccc3ccccc23)c2ccccc2[n+]1C |
56,775,024 | CC(C)CN1C[C@@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2C1 |
16,276,780 | CC(OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)NC(C)c1ccc(Cl)cc1Cl |
158,409,349 | CCN(CC)CCCCC1CCN(c2ccnc3ccc(C)cc23)CC1 |
140,493,642 | C=CC(=O)C1C[C@@H](C)[C@H]2C[C@@H]3CC[C@@H](C)[C@H](CC[C@]2(C)C1O)C3(C)C |
77,744,295 | NC(CC(=O)N1CCn2c(CF)nnc2C1)Cc1cc(F)c(F)cc1F |
53,093,688 | COc1ccc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)c(OC)c1 |
7,292,879 | COc1cccc(CNC(=O)C(=O)Nc2cc(C)ccc2C)c1 |
14,389,772 | O=C(N[C@H](CSSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21 |
124,493,798 | CCCCN1CCCC[C@H]1c1cccnc1N(C)C |
82,075,511 | COc1ccc2c(c1)C(C(=O)O)=CC2 |
1,278,069 | Cc1nn(C)c(C)c1/N=C/c1c(O)ccc2cc(Br)ccc12 |
98,098,252 | COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(-n3cnnn3)c(OC)c2)cc1OC |
169,638,059 | NC(=O)CCCCCNC(=O)CCCCO |
140,988,500 | Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3cccc(N=C=O)c32)cc1 |
135,303,848 | Cn1cc(-n2nc(-c3ccc(Cl)cc3)cc(C(=O)N[C@@H]3COC[C@@H]3O)c2=O)cn1 |
130,391,793 | O=C(NCc1c(F)cc(F)cc1F)C1=CN2C[C@@]34CC[C@@H](CN3C(=O)C2=C(O)C1)C4 |
144,044,979 | C=C/C=C\N(C)OCNCc1cccc(C(F)(F)F)c1 |
69,632,644 | CN1C(=O)C(N)N=C(N2CC3CCCC(CC3)C2)c2ccccc21 |
52,222,435 | O=C([C@@H]1CCCN(c2cnccn2)C1)N1CCCC[C@@H]1c1nc2ccccc2s1 |
125,605,866 | COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1 |
167,400,352 | Oc1cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(N4CC(N5CCOCC5)C4)nc3c2F)c2ccccc2c1 |
2,797,376 | O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2)c1ccco1 |
136,139,421 | CCCCCOC(=O)/C(C#N)=C1\N/C(=N\c2nc3ccc(OC)cc3s2)c2ccccc21 |
160,224,169 | CC(C)(C)c1nc2cc(NS(=O)(=O)c3cccs3)ccc2n1CC1CCCCC1.Nc1cc(NS(=O)(=O)c2cccs2)ccc1NCC1CCCCC1 |
170,356,687 | N#CCC(C1CCCC1)n1cc(-c2ncnc3c2ccn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 |
130,334,118 | CC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc5sc6ccccc6c45)cc3)c21 |
44,518,212 | COc1ccccc1C1C=C(C(C)(C)C)N=C(N)S1 |
58,024,245 | COc1ccc2nc(NC(=O)C(C[C@H]3CCC(=O)C3)c3ccc4c(c3)Nc3ccccc3S4(=O)=O)sc2n1 |
146,375,302 | c1ccc(-n2c3ccccc3c3c(-c4nc5ccccc5nc4-n4c5ccccc5c5cc6cccc(-n7c8ccccc8c8c9ccccc9ccc87)c6cc54)cccc32)cc1 |
57,439,365 | CCNCCCOc1ccc2c(c1)oc1cc(OCCCNCC)ccc12 |
137,531,581 | CC(C)CC1C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C |
7,265,675 | C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCCC1)C2=O |
70,839,164 | Cc1ccc(-c2c(-c3ncc[nH]3)sc(-c3ccnc(NC(=O)CC(C)C)c3)c2C#N)c(Cl)c1 |
51,853,513 | Cc1nn([C@H](C)CCNS(=O)(=O)c2cnn(C(F)F)c2C)c(C)c1Cl |
11,030,233 | O=C1C[C@H]2CCCCCC[C@H]2O1 |
162,702,525 | Cc1c(CCC(=O)O)ccc(OCC2=C(c3ccc(Cl)cc3)CC(C(C)C)CC2)c1C |
90,283,736 | C[C@H](O)[C@@H]1CC[C@@H](C2=C3C=NC=C[N+]3(N)C(Br)=N2)CN1 |
145,282,946 | C1CCOC1.CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)C2O)C1(F)CCNCC1.Clc1ccccc1 |
154,249,377 | Nc1ccc(/N=C(\S)Nc2cncc(Cl)c2)cc1 |
139,994,527 | O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)N(Cc1ccccc1-c1ccn[nH]1)OC(=O)C(F)(F)F |
145,504,791 | Fc1cccc(CC2CC2)c1.NC(=O)Cc1cc(F)cc(F)c1C(=O)O |
155,433,490 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC(c2ccc(F)cc2)CC1 |
143,205,441 | C=C(c1cc(-c2cccs2)cc(C(N)=O)c1N)C1CCN(SCCCOC)CC1 |
87,183,285 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C |
138,624,037 | C=C/C=C\C(=C/C=C)[C@H](c1sc(=O)[nH]c1SC)C(C)(C)C |
21,097,083 | COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(C(C)(C)C)n4C)nn3)c2)cc(C2(C)CC2)cc1NS(C)(=O)=O |
168,911,465 | Cc1c(F)c(B2OC(C)(C)C(C)(C)O2)cc(F)c1Cl |
153,048,405 | COc1cc(N2CCN(C(=O)Cn3nc(C)c(Cl)c3C)CC2)ccc1C |
75,388,250 | CC(=O)Nc1ccc(NC(=O)CCCSC(C)(C)C)c(Cl)c1 |
95,455,803 | O=C(NCc1ccoc1)[C@@H]1CCCN(C2CCN(Cc3cccnc3)CC2)C1 |
124,754,562 | O=C(CCN1CC[C@](O)(c2ccccc2)C1)Nc1ccc(F)c(Cl)c1 |
157,559,135 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(=O)[nH]3)SC12 |
135,714,338 | COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C)nn32)cc1 |
89,210,944 | CN(C)c1ccc(/C=C/C23OCCN2c2ccccc2N3CC(=O)NCCSSCCNC(=O)CN2c3ccccc3N3CCOC32/C=C/c2ccc(N(C)C)cc2)cc1 |
144,166,806 | C=CCC.CCC(=O)N(C)C1Cc2ccccc2C1.CNCCNC.Cc1cc(N)ccc1Oc1ccccc1 |
165,168,753 | c1ccc(-n2c3ccc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)cc3c3c4ccccc4oc32)cc1 |
89,280,528 | CCCCCCCc1ccc(C(F)(F)Oc2cc(F)c(C(F)(F)Oc3ccc(OC(=O)c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1 |
134,290,077 | Cc1cc2nc(N3CC[C@H]4CCCC[C@@H]4C3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O |
58,552,174 | CCCCCC1CCC2CCCCCCCC(C3CCC(CC)C3)CC2C1 |
16,321,074 | O=C(OCc1csc(-c2ccc(Cl)cc2)n1)c1ccccc1NCc1ccco1 |
20,626,775 | CS(=O)(=O)ON=O |
126,695,294 | O=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)N1CCOCC1 |
110,133,300 | CC(C)Oc1cccc(CN2C[C@@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)c1 |
8,385,620 | O=C(CSc1n[nH]c(-c2ccncc2)n1)N[C@@H](c1ccccc1)c1cccs1 |
163,205,010 | COCOCCC=CCCCCCCCBr |
159,562,613 | CC(C)[C@@H]1CCC(=O)NC1=O |
86,746,763 | N#Cc1c(N)sc(C=O)c1S(=O)(=O)O |
44,374,385 | NC(=O)c1ncn(COC(CO)C(O)CF)n1 |
45,820,858 | Cc1c(NC(=O)N(C)Cc2ccccc2)cccc1[N+](=O)[O-] |
68,151,095 | C=NNc1ccc(C)cc1C |
135,485,030 | Cc1ccc(C)c(/N=C/c2c(O)c3ccccc3oc2=O)c1 |
54,647,112 | O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1 |
52,282,201 | CN(C[C@@H]1COc2ccccc2O1)C(=O)CCCN1C(=O)NC(C)(C)C1=O |
144,221,615 | Cc1cc(N)ccc1N.Nc1ccc(N)c(S(=O)(=O)O)c1 |
4,849,038 | Cc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1F |
88,376,119 | COCC(=O)[C@@H](OC)[C@H](OC)[C@H](O)CO |
100,247,988 | CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 |
71,548,842 | C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(C3(C(F)(F)F)CC3)o2)C1=O |
58,525,882 | CCCN(C(=O)c1cccc(CCc2cc(Oc3ccccc3OCC)ccc2[N+](=O)[O-])c1)C1CCCCC1 |
68,138,498 | Clc1ccc2nc3c(c(C4CCCCC4)c2c1)C=CNC=C3 |
98,140,025 | Cn1cc([C@H](C(=O)O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2cc(C(=O)O)ccc21 |
5,108,423 | Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 |
70,616,903 | Cc1ccccc1C.Nc1ccc(N)cc1 |
87,352,299 | CCCCC(CC)CSC(=O)CCc1cccc(C(C)=O)c1 |
4,045,414 | COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 |
140,552,694 | CC1CCC(N(C2CCCCC2)C2C3CCC(C(C)(C)C)CC3C(N(C3CCCCC3)C3CCC(C)CC3)C3CC(C(C)(C)C)CCC32)CC1 |
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