CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
160,828,714 | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3cc(CC)nn3c2)c1F |
87,277,269 | CCC(C)(C(=O)OC)N(CCCF)c1nc(I)ncc1[N+](=O)[O-] |
158,141,912 | O=C(CC1CCN(C2CCOC2)C1)CN1CCc2ccc(C(F)(F)F)cc2C1 |
124,715,054 | CC(C)OC(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1 |
164,897,482 | CC(C)[C@H](C(=O)O)C(=O)NC[C@@H]1CCN(C(=O)N(C)C)C1 |
58,610,165 | O[C@H](c1ccc(Cl)cc1)[C@H]1CN(Cc2ccccc2)CCO1 |
9,450,169 | O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCc2ccccc21 |
170,409,584 | Cc1cccc(C)c1-c1cc(OC2CCN(C(=O)Cn3ccc4cccnc43)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1 |
124,866,487 | CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 |
89,408,809 | Cc1c(C)n(-c2ccccc2)c2cc3c(cc12)-c1ccc(/C=C/c2ccc(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc2)cc1C3(C)C |
157,862,210 | CC(C)(C)c1c(C(C)(C)C)[n+](-c2cc(-c3ccccc3)cc(C(C)(C)c3ccccc3)c2)[c-]n1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)c5ccccc5)ccn4)c3c2)cc(-c2ccccc2)c1.CC(C)(C)c1cc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)cc(-c4ccccc4)c3)c(C(C)(C)C)c2C(C)(C)C)cc(C(C)(C)c2ccccc2)c1.CC(C)(c1ccccc1)c1cccc(-[n+]2[c-]n(-c3cc... |
57,311,450 | Cc1cccnc1-n1cnc(NNCc2ccccc2)nc1=O |
167,458,904 | Cc1ccc2c(n1)CN(C)CCN2C(=O)C1CCOC1 |
144,056,433 | COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)/C=C\C(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)c(OC)c2)cc1C |
1,795,885 | Cc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)CSc2cc(C)nc3c(C)cccc23)cc1 |
159,241,039 | CC(=O)NS(=O)(=O)c1cccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(S(N)(=O)=O)c1 |
70,918,498 | CCCN(C)CC(=O)Nc1cccc(NC=c2sc(=C(C#N)C(=O)NCC)n(CC)c2=O)n1 |
44,462,312 | [H]/N=C(\N)N1CCC[C@H](NC(=O)CN2CCC[C@@](NS(=O)(=O)Cc3ccccc3)(C(=O)OCC)C2=O)[C@@H]1O |
158,052,891 | COc1cc2c(cc1OC)C(=O)C(CC1(F)CC3CCC(C1)N3Cc1cc(F)c(F)cc1F)C2.COc1cc2c(cc1OC)C(=O)C(CC1(F)CC3CCC(C1)N3Cc1cccc(Br)c1)C2.COc1cc2c(cc1OC)C(=O)C(CC1(F)CC3CCC(C1)N3Cc1ccccc1)C2.COc1cc2c(cc1OC)C(=O)C(CC1(F)CC3CCC(C1)N3Cc1ccccc1Br)C2.COc1cc2c(cc1OC)C(=O)C(CC1(F)CC3CCC(C1)N3Cc1ccccc1F)C2.COc1cc2c(cc1OC)C(=O)C(CC1(F)CC3CCC(C1)N3C... |
137,070,883 | COc1cc(-n2[nH]c(C)c(/C=N/c3ccccc3Br)c2=O)ccc1Cl |
70,523,034 | CCCCCNc1ccc(OCC(=O)c2ccc(C)cc2)cc1 |
153,311,282 | C[C@H]1CN(C)C(=O)CC(CCCc2ccc3[nH]ccc3c2)NC(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C1 |
145,623,330 | CC[N+]1=CC2C(C(C)(C)C)C(OCc3ccncc3)=NN2C(c2cc(CO)on2)=N1 |
156,222,894 | COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCN5CC6CCOCC5(C)C6)cn5ncc(C#N)c45)cn2)C3)cn1 |
22,226,245 | Nc1ccc(Oc2ccccc2C2(c3ccccc3Oc3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1 |
2,023,151 | Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)C)cc1)N(c1nncs1)C3=O |
156,956,699 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC |
167,684,681 | CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1 |
77,090,556 | COc1ccc2c(c1)cc(C(=O)NCCCSCc1ccco1)n2C |
97,797,647 | Cc1ccc([C@H](C)Nc2cnn(CC(F)F)c2)cc1[N+](=O)[O-] |
129,310,159 | CC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOC3=CC(F)=C(CC(=O)N4CCc5nccnc5C4)CC3)CC2)n1 |
51,358,677 | CC(C)(C)OC(=O)NC1CCN(c2nccn3c(=O)[nH]nc23)CC1 |
99,785,251 | COC(=O)[C@H](NC(=O)CN1CCOc2ccc(Cl)cc21)c1ccc(O)cc1 |
70,018,245 | CC(O)C(=O)OC1CCCC(C)(C(C)C)C1.CC1CCC(C(C)C)C(OC(=O)C(C)O)C1 |
40,915,492 | CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccs2)nc1C |
154,373,822 | CO[C@]12C=C(CC(C#N)C(N)=O)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13 |
88,750,742 | ClC(Cl)(Cl)Cl.O=C(Br)CBr |
168,138,050 | CC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3nc(N4CCN(CCNS(C)(=O)=O)C4=O)cnc32)C1 |
125,814,815 | N#C/C(=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1cccc(Cl)c1 |
49,808,893 | O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1ccc(Cl)cc1 |
8,023,804 | CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1 |
98,713,934 | O=C(Oc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1)c1ccc(Br)cc1 |
163,742,415 | C1=CCC(c2sc3c4c(ccc3c2C2C=CC=CC2)N(c2ccc(C3=NC(C5=CCNC=C5)NC(C5C=CC(C6CNC6)CC5)N3)cc2)C2CCC=CC42)C=C1 |
124,552,127 | CCCOc1ccc(/C=N/OCC(=O)Nc2ccccc2C)cc1OC |
164,875,343 | Nc1ccc(CNCC(O)c2cccc3[nH]c(=O)ccc23)cc1N |
9,891,402 | O=C(Cc1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCc1ccc(O)c(O)c1 |
169,799,417 | Cc1nc2oc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc2s1 |
69,850,937 | CC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(O)C(F)C1c1csc(C(C)N)c1 |
132,228,423 | Nn1cc(F)c2cncnc21 |
20,492,267 | CN(C)C(=O)OC1CC(C)(C)N(C(=O)N(C)C)C(C)(C)C1 |
10,956,484 | CCOC(=O)C(C)(CBr)C(=O)OCC |
170,424,472 | Cc1ccc(-c2cccnc2N2CC=C(c3cccn4cnnc34)CC2)cn1 |
170,042,050 | c1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(ccc6sc7ccccc7c65)c4)c4ccc5sc6ccccc6c5c4)cc32)cc1 |
50,793,533 | COc1cc2c(=O)n(Cc3ccc(C(=O)N4CCOCC4)cc3)c(=O)n(CC(=O)NC(C)C)c2cc1OC |
21,480,645 | Nc1ccc2c(c1)C1(C(=O)O)CC2c2ccc(Cl)cc21 |
167,057,106 | CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc6c7cccnc7c(-c7ccc(-c8ccc(C#N)cc8)cc7)cc6c6cccnc56)c4)n3)cc21 |
26,345,625 | COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(OC)c(OC)c3)c(N3CCOCC3)nc2c1 |
155,013,172 | O=C(O)N1CC[C@H](Oc2ccc(F)c(F)c2)C1 |
68,252,470 | CCC(C)N(C(=O)c1cc(-c2ccnc3[nH]ccc23)c[nH]1)C(C)C |
118,733,891 | Fc1ccc(-c2cnc3cc(-c4cccs4)ccn23)cc1 |
92,161,750 | C[C@@]1(C(=O)O)NCCS1 |
157,107,082 | Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.O=P(c1ccccc1)(c1ccccc1)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1cccc(-n2c3ccccc3c3ccccc32)c1.c1cc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c... |
125,968,524 | CC[C@H](C)Oc1ccc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1 |
58,944,299 | CC(=O)OCOC1CC2CC1C1CCCC21 |
130,380,683 | CCCCN(CCCCC1=CCC(Nc2cc(C(=O)O)cc(N(CCCC)CCCC)c2Oc2ccccc2)=C1)c1cc(C(=O)O)cc(N)c1Oc1ccccc1 |
154,459,830 | C1=C2NNCC2CC2(C1)OCCO2 |
149,278,432 | CC(C)(C)OC(=O)N1CCC2CN(S(=O)(=O)c3ccc(CCC(=O)c4ccc5nccn5c4)cc3)CC21 |
70,935,880 | COc1cc2c(cc1CO)OC[C@H]1Oc3c(ccc4c3CC(F)C(C)(C)O4)C(=O)[C@@H]21 |
16,376,297 | COc1ccc2nc(NC(=O)CSc3nnc(-c4cccnc4)n3C3CC3)sc2c1 |
155,029,582 | N/C(=C(/c1ccccc1)c1nc(C2C=CC=CC2)c(-c2cccc(C3CC(c4ccc5oc6ccccc6c5c4)NC(c4ccccc4)N3)c2)c2ccccc12)c1ccccc1 |
68,332,583 | C[C@H](Cc1ccc(I)cc1)C(=O)O |
140,882,953 | COc1cccc(F)c1NC(=O)N1Cc2c(NC(=O)C3([Si](C)(C)C)CCC3)n[nH]c2C1(C)C |
124,624,485 | CCOC(=O)[C@]1(C(C)C)CCN(c2ncnc3onc(C)c23)C1 |
124,125,492 | N#Cc1cccc(COc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)c1.NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCc1ccc(F)cc1.NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCc1ccccc1Cl |
20,930,664 | COc1ccc(NC(=O)N2CCC(CC3CCC(C)CC3)CC2)cc1 |
159,796,234 | CNCCOc1cc2[nH]c(C(C)=O)cc2cc1C(C)=O |
100,326,176 | CCCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 |
25,665,720 | CC[C@H](C)c1ccc([C@H](NC(=O)Cn2ncc3ccccc3c2=O)c2cccs2)cc1 |
146,736,045 | Cc1nn2ccc(Cl)cc2c1C(=O)CCc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1 |
169,253,681 | Cc1cc(C(C)O)c2c(c1)c(=O)n1c3c2cnn3CCC1 |
67,005,341 | Cc1cc(-c2ccc(Nc3cncn4c(C)c(-c5ccccc5Cl)nc34)cc2F)ccn1 |
16,437,242 | CCOc1ccc(-c2nonc2NC(=O)c2cc3ccccc3oc2=O)cc1OCC |
139,439,410 | C=C/C=C(/C1C=CN=C(N)CN1)C(P)C(N=O)C(C)C(C)(C)C |
89,247,133 | C=C(c1sc2cc(Cl)c(Cl)cc2c1Cl)N(CCCCN(CC)CC)Cc1ccc2ccccc2c1 |
127,028,569 | O=C(CCCC[C@@H]1CCSS1)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO |
146,343,119 | c1ccc(-c2nc(-c3ccccc3-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3cccc4c3oc3ccccc34)n2)cc1 |
166,590,226 | CSc1ccc(F)cc1[S+]1CCOCC1 |
2,611,742 | COc1ccccc1Nc1nnc(SCC(=O)NC[C@@H]2CCCO2)s1 |
92,726,571 | CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCCCN2CCC[C@H](C)C2)CC1 |
90,282,702 | CC(C)[C@@H]1CN(N2C=C(C3CC3)C3=C(CC(C)(C)OC3)C2C#N)CCN1C(=O)OC(C)(C)C |
118,258,949 | CC1COC(C)(CCC(=O)OCCOCCOC(=O)CCC2(C)OCC(C)O2)O1 |
89,437,737 | Cc1nn(C2CCCCC2)c2sc(C(=O)NC(C)CN(C)C(=O)O)cc12 |
39,256,179 | O=C(NCCNS(=O)(=O)Cc1ccccc1)C1CCCC1 |
143,537,214 | [H]/N=C/N=C(\c1[nH]cc(C(=O)NC2CC2)c1C)N(C(=O)OCOC(=O)CCC(=O)O)c1cc(C(=O)NCC)ccc1C |
118,198,937 | CN(C(=O)OC(C)(C)C)[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2Br)C1 |
131,789,367 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC |
142,647,810 | CCCCC(NC(=O)c1cccnc1/C=C/c1ccc(CN(C)C)cc1)C(=O)C(N)=O |
52,373,807 | COc1cccc(-n2c(C)cc(C(=O)[C@H](C#N)c3nnc4n3CCCCC4)c2C)c1 |
92,453,889 | CSc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1 |
124,377,096 | COc1ccc(N(CC(=O)N/N=C(/C)C(C)(C)C)S(=O)(=O)c2ccccc2)cc1Cl |
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