CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
71,807,721 | CCOC(=O)NCCn1nc(C(F)(F)F)cc1C1CC1 |
121,395,517 | C=C(CC(=O)O)C(=O)OC(O)CCCCC |
95,289,605 | CCn1nc(C)c(C(=O)N[C@@H](C)c2cccc(OC(C)C)c2)c1C |
145,644,236 | CC(C)(N)CC(C)(C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 |
143,051,592 | CC(C)(C)SC(C)(C)CC(C)(C)C(=O)NCCOCCOC(=O)CCC(=O)O |
20,962,762 | O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCS2(=O)=O)cc1 |
25,661,486 | Cc1ccc2c(c1)S[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1C)C2 |
160,217,529 | C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(N[C@@H]4CCCC[C@H]4F)nc4c(C(C)C)cnn34)c2)C1.C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(N[C@@H]4CCNC[C@H]4F)nc4c(C(C)C)cnn34)c2)C1 |
88,551,439 | C=Cc1ccc(C=C(C#N)C#N)s1 |
155,711,470 | CC1(C)OB(c2ccc3c(N)n[nH]c3c2F)OC1(C)C |
126,088,047 | COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3OS(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1 |
165,135,839 | COc1c(Cl)cccc1Nc1c(-c2ccnc3ccc(OC4CCOC4)nc23)[nH]c2c1C(=O)OCC2 |
50,966,290 | Cn1cnnc1CC1CCN(C(=O)c2cccc(Cn3cccn3)c2)CC1 |
161,780,784 | CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1.CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1.CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCC7)c6)cc45)nc23)CC1.Cc1ccncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1 |
145,009,796 | c1ccc(-c2ccnc(-c3ccccc3)c2N2c3ccccc3Oc3ccc4ccccc4c32)cc1 |
89,281,050 | O=NP(=O)(O)C(C[n+]1cccc(-c2ccc(F)c(F)c2)c1)P(=O)(O)O |
87,334,680 | CCN(CC)[Si](N(CC)CC)(N(CC)CC)C(C)(C)C |
144,597,924 | Cc1cc(OCc2c(C)cccc2C)c(C)cc1O.NC=O |
99,878,482 | O=C(COc1ccccc1F)N1CCS[C@H](c2ccccc2Cl)CC1 |
155,217,312 | C/C=C(C)\N=C\C1=C(C)C(=O)N(Cc2nccc(OC)n2)CCO1 |
118,229,813 | OCc1ccc(OCCCCCCCCCCCCOc2ccc(CO)cc2)cc1 |
16,344,520 | Cc1ccc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)c(C)s2)cc1 |
166,687,928 | CCCc1ccc(C(=O)N2CCNC=CNc3ccccc3C(=O)NCC2)cc1 |
69,351,292 | Cc1cc(C2NCCC2c2nccs2)nc(-c2ncc[nH]2)n1 |
22,733,931 | CCc1ccccc1-c1cc2c(C=O)ccc(OC)c2o1 |
89,870,210 | CC(C)(C)ONC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O |
145,859,248 | FC1C[CH-]C(C2CCCC[N-]2)CC1.[CH-]1CCCC2CCCC(PC3CCCCC3)C12.[Ir+3] |
71,727,013 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C1COCCN1C |
129,113,286 | FC(F)(F)c1cnc(Nc2ccc(C(F)(F)F)nc2)c(Cl)c1 |
88,956,706 | CNCC(C)CI |
169,075,377 | CCc1ccc(-c2cc(SCCC(=O)NCCN3/C(=C/C=C/C=C/C4=[N+](C)c5ccccc5C4(C)C)C(C)(C)c4ccccc43)c(-c3ccc(CC)s3)c3nsnc23)s1 |
17,186,102 | CCN1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O |
159,744,274 | COC(=O)/C=C/c1ccc(O)c(O)c1.S |
98,441,482 | COCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(OC)cc1 |
144,325,707 | CCCCNC1=C(OC2=CCCC=C2)C(S(N)(=O)=O)=CC(CCC#N)C(C)C1 |
70,299,341 | CS(=O)(=O)Nc1cccc(-c2ncc3c(n2)CCN(C2CCC(CN)CC2)C3=O)c1 |
154,644,586 | C[C@@H]1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C |
7,724,608 | C[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)c1c[nH]c2ccccc12 |
11,398,800 | O=C(NC1CCCC1)N(CC1CC2CCC(C1)N2Cc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(F)c1 |
134,485,513 | Cc1c(-c2cc3ccccc3[nH]2)c(P)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12 |
60,171,596 | c1ccc(CNCCCn2c3c(c4cc(CNc5ccccc5)ccc42)CCCC3)cc1 |
87,215,874 | CCCC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.Cl.Cl.c1ccc2c(c1)[cH-]c1ccccc12 |
92,690,434 | CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1cccs1 |
68,022,389 | CCC(C)(C)c1ccc2c(c1)C(=O)NC(=O)C2 |
162,505,992 | [C-]#[N+]c1ccc2c(oc3c(-c4ccc(CC(C)(C)C)c[n+]4C)c(C)ccc32)c1-c1ccc(C(C)C)cc1 |
96,008,718 | CC[C@@H](C)NC(=O)c1ccc2ncnc(N3CCOCC3)c2c1 |
97,082,203 | O=C1CN(Cc2ccccc2)[C@H](c2cn[nH]c2-c2cccs2)N1 |
145,451,119 | C#C.C/C=c1/cc(O)c(C2C(=O)c3ccc(C(=O)NCC(O)CO)cc3C2=O)n/c1=C/C |
168,387,316 | CC.CC(C)(C)C1CC2(C1)CN(C(C)(C)C)C2 |
45,895,258 | Cc1ccccc1Cc1cnc(NC(=O)CCn2nnc3ccccc3c2=O)s1 |
156,213,305 | C=Cc1ccc(CCN2C3CSC2CS3)cc1 |
155,374,362 | CC1=CCCc2c1oc1c(-c3ccc(Nc4ccc(-c5cccc6ccccc56)cc4-c4ccc5ccccc5c4-c4ccccc4)cc3)cccc21 |
148,389,485 | CC(=O)C1=CCc2ncc(-c3ccc(CC(=O)Nc4cncc(C(F)(F)F)c4)c(F)c3)cc21 |
138,009,567 | COCC1(C(=O)Nc2ccc3nscc3c2)CCOCC1 |
118,587,723 | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc4c4ncccc43)n2)cc1 |
94,095,594 | C[C@H]1COCCN1C(=O)CC[C@H]1Cc2ccccc2NC1=O |
142,874,445 | C=C/C=C(\C=C)c1cc(CCC)on1 |
2,138,530 | Cc1cccc(-c2nnn3c2nc(NCc2ccc(F)cc2)c2ccccc23)c1 |
168,740,431 | CC(C)(C)N[C@@H](Cc1ccc2ccccc2c1)C(=O)C(C)(C)C |
123,610,529 | O=C(Cc1ccc(OC2CCCCO2)cc1)c1c(O)cc(OCC2CCCCO2)cc1F |
162,380,749 | C#Cc1c(F)cc2c(ncn2C)c1F |
132,010,359 | CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1 |
170,343,339 | CC1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)c1cccc(F)c1)C2(C)C |
88,572,252 | [B][C@@H]1O[C@@]2(CCO[P+](=O)SC2)[C@H](C)C1F |
158,894,094 | C1COCCO1.CC(=O)OCCP |
140,652,298 | CC(C)(C)OC(=O)N1CCN(c2cc([N+](=O)[O-])c(S(=O)(=O)c3ccccc3)c3cccnc23)CC1 |
129,616,211 | COc1ccnc(N2CCN(Cc3cnc(C)[nH]3)CC2)n1 |
144,857,396 | C=C(NC)c1ccc(C2CN(C(=O)c3ccc(C)c(NC(=O)c4ccc(N(C)C(C)C)nc4)c3)C2)cc1.CC |
145,520,876 | C/N=C/C(=C\N)c1cnc2ccc(Sc3nnc4sc(C)nn34)cc2c1 |
119,068,984 | O=C1CCN(C(=O)NCCN2CCC(c3ccccc3)CC2)CCN1 |
145,528,690 | CNC1=C(C(=O)Oc2ccc3nc(N)nc(N)c3c2)C=CCC1 |
45,992,984 | COCCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)c(Cl)c1)C(=O)c1ccc2c(c1)OCO2 |
89,251,834 | CCCCc1cc([Sn])c(Cl)c(CCCC)c1CCCC |
155,577,900 | CC.Cc1cc2c(o1)CCC(C)/C2=N/O |
139,700,278 | O=C1NC(=O)C(Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)S1 |
164,754,089 | O=C(O)CNCCNC(CCC(=O)NCCOCCOCCNC(=O)CCCc1ccc(I)cc1)C(=O)O |
158,731,491 | c1ccc(-n2c3cc4c5ccncc5n5ccnc5c4cc3c3ccc4c(c32)-c2ccccc2C4)cc1.c1ccc(-n2c3ccccc3c3c4c5ccc6c(c7ccncc7n7ccnc67)c5n(-c5ccccc5)c4ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cc3c(cc2n4-c2ccccc2)c2ccncc2n2ccnc32)cc1.c1ccc(-n2c3ccccc3c3cc4c5ccc6c(c7ccncc7n7ccnc67)c5n(-c5ccccc5)c4cc32)cc1 |
161,993,015 | Nc1nnc(Cl)cc1Br.O=c1[nH]nc(Cl)cc1Br |
161,605,728 | O=C(c1ccnc2ccc(OC(F)(F)F)cc12)N(c1ccccc1)c1nnc(-c2ccncc2)s1 |
150,917,129 | [N-]=[N+]=NCCCCNC(=O)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)NC4CC4)cnc3cc2C(F)(F)F)cc1F |
92,442,393 | COc1ccc(/C=C/C(=O)N2CCC[C@@H](C(=O)O)C2)cc1OC |
70,197,482 | Cc1cnc(NCCc2ccccn2)c(=O)n1NC(=O)CCc1cccc(Cl)c1 |
9,517,745 | CN(C)C(=S)CC12CC3CC(CC(C3)C1)C2 |
268,415 | CCSCC1OC(n2cnc3c(N)ncnc32)CC1O |
88,391,685 | NCCCC#Cc1ccc2c(c1)C(=O)N(C(CC(=O)OC(=O)C(F)(F)F)c1ccccc1)C(c1ccccc1)C(=O)N2Cc1ccccc1 |
145,807,873 | C=CC(O)C1=C(c2ccccc2)C2CC1(C)CC2=C |
25,029,549 | Cc1cccc(-c2ccc(C(C)(C)c3ccccc3)cc2O)c1 |
58,113,038 | C=C(C)COOCCOC(=O)NCCCCCCN(N(C=O)CCCCCCOC#N)N(C=O)CCCCCCOC#N |
155,185,118 | C=C[C@@H]1OC(C)(C)O[C@@H]1C(O)CO |
89,265,095 | CSC1CCN2CCCC(CC2)C1 |
67,712,542 | C.O=C1OCC2c3ccc(s3)S(=O)(=O)CN12 |
125,053,329 | CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC2CCCCC2)c2ccccc2)cc1 |
46,577,693 | O=C(c1cc(C2CC2)[nH]n1)N1CCN(Cc2ccccc2F)CC1 |
140,993,285 | O=C(CCc1ccc(F)c(Cl)c1)CCc1ccc(F)c(Cl)c1 |
122,492,627 | O=C(O)CN1CCN(Cc2cccs2)CCN(C(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)CC1 |
158,472,557 | CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6cncc(-c7cccc8ncccc78)n6)nc5c4n3)cc21.c1ccc(-c2cnc(-c3ccc4ccc5ccc(-c6cc7ccccc7c7ccccc67)nc5c4n3)cn2)cc1.c1ccc2c(-c3cnc(-c4ccc5ccc6ccc(-c7cccc8ccccc78)nc6c5n4)cn3)cccc2c1.c1cncc(-c2cncc(-c3ccc4ccc5ccc(-c6ccc7ccccc7c6)nc5c4n3)n2)c1 |
71,757,546 | COCC1(O)CCN(C(=O)OC(C)(C)C)CC1 |
157,231,742 | CC(=O)C(CCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.CC(=O)C(CCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O.CC(=O)C(CCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O.CC(=O)C(CCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O.CC(=O)[C@@H](CCCCNC(=O)C... |
118,386,236 | COc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)C(C)C)C3)cc1 |
163,530,982 | CC[C@H]1[C@@H](OC(C)=O)[C@H]2C3CC[C@H]([C@H](C)CC#N)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12 |
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